***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1g9v
Date:		Thu Nov 10 13:11:36 2011
***********************************************

Command line arguments:
-r 1g9v.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_143:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_348:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_543:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_748:FE

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1g9v_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O2 makes too few bonds
Size=7803 points; Vol=975.375 A^3; Min=(10.5,6,34.5); Max=(22,27,48); Center=(16.4848,16.5408,41.461); Extent=(11.5,21,13.5)

DOCKING SITE
Total volume 975.375 A^3
Cavity #1	Size=7803 points; Vol=975.375 A^3; Min=(10.5,6,34.5); Max=(22,27,48); Center=(16.4848,16.5408,41.461); Extent=(11.5,21,13.5)

Cav = 7803; total = 7803
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1g9v
Date:		Thu Nov 10 13:11:59 2011
***********************************************


Command line args:
 -i 1g9v_l.sd
 -r 1g9v.prm
 -p dock.prm
 -o 1g9v_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
dock.prm
Free docking (indexed VDW)

RECEPTOR:
1g9v.prm
1g9v test protein

DOCKING SITE
Total volume 975.375 A^3
Cavity #1	Size=7803 points; Vol=975.375 A^3; Min=(10.5,6,34.5); Max=(22,27,48); Center=(16.4848,16.5408,41.461); Extent=(11.5,21,13.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_143:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_348:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_543:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_748:FE

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320930719
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O2 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
1	-10.563	-9.247	1.814	4.883	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
2	-13.424	-12.139	1.732	5.274	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
3	-2.923	-5.867	7.273	7.616	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
4	-9.383	-10.935	5.892	4.510	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
5	-11.773	-13.052	5.411	4.490	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
6	-13.886	-12.193	2.601	5.028	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
7	-13.634	-10.848	1.515	4.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
8	-13.931	-13.725	4.092	5.084	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
9	-9.112	-11.064	6.207	4.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
10	-11.456	-11.454	3.146	5.307	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
11	-4.978	-6.452	1.992	7.351	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
12	-14.057	-11.449	1.725	5.697	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
13	-12.203	-11.672	3.554	8.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
14	-13.133	-10.051	1.256	4.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
15	-8.734	-9.972	1.546	4.859	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
16	-10.701	-9.340	1.545	8.596	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
17	-8.087	-5.325	1.540	5.157	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
18	-11.613	-9.289	0.674	4.566	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
19	-9.416	-9.262	3.033	4.558	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
20	-14.350	-12.705	1.483	5.183	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
21	-10.030	-10.801	3.899	8.683	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
22	-11.793	-13.693	2.377	5.821	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
23	-7.497	-7.174	2.771	8.418	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
24	-12.152	-10.542	2.655	4.757	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
25	-7.687	-10.326	6.956	4.756	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
26	-12.115	-10.427	2.648	4.708	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
27	-7.689	-5.713	2.331	7.855	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
28	-8.811	-8.697	4.219	8.674	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
29	-7.086	-5.057	2.292	7.119	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
30	-4.691	-3.719	-0.659	7.967	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
31	-12.165	-8.234	0.398	4.819	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
32	-9.557	-5.876	0.628	4.879	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
33	-14.406	-13.000	2.593	4.737	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
34	-12.771	-10.338	0.743	4.815	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
35	-13.087	-16.176	7.273	4.874	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
36	-9.316	-6.047	1.009	5.408	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
37	-12.185	-11.638	3.742	4.353	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
38	-7.413	-8.498	4.244	5.393	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
39	-11.825	-8.075	0.554	6.143	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
40	-12.501	-9.092	0.911	5.004	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
41	-12.836	-14.903	2.600	4.894	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
42	-7.141	-7.370	3.178	7.674	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
43	-13.116	-12.798	4.011	4.809	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
44	-7.031	-8.961	5.046	4.685	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
45	-11.522	-6.862	-0.318	8.601	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
46	-8.167	-8.690	3.617	8.409	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
47	-8.021	-9.656	5.883	4.633	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
48	-13.516	-12.289	3.077	4.564	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
49	-4.321	-4.830	4.434	4.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O1 makes too few bonds
50	-9.471	-5.875	-0.458	4.826	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gkc
Date:		Thu Nov 10 13:14:06 2011
***********************************************

Command line arguments:
-r 1gkc.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1450:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1451:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1451:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1452:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1gkc_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O47 makes too few bonds
Size=6684 points; Vol=835.5 A^3; Min=(58,25,109); Max=(73,38,126.5); Center=(66.2118,31.4088,117.962); Extent=(15,13,17.5)

DOCKING SITE
Total volume 835.5 A^3
Cavity #1	Size=6684 points; Vol=835.5 A^3; Min=(58,25,109); Max=(73,38,126.5); Center=(66.2118,31.4088,117.962); Extent=(15,13,17.5)

Cav = 6684; total = 6684
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gkc
Date:		Thu Nov 10 13:14:24 2011
***********************************************


Command line args:
 -i 1gkc_l.sd
 -r 1gkc.prm
 -p dock.prm
 -o 1gkc_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1gkc.prm
1gkc test protein

DOCKING SITE
Total volume 835.5 A^3
Cavity #1	Size=6684 points; Vol=835.5 A^3; Min=(58,25,109); Max=(73,38,126.5); Center=(66.2118,31.4088,117.962); Extent=(15,13,17.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1450:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1451:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1451:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1452:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O47 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320930864
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O47 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O47 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
1	-15.527	-11.783	-1.606	5.108	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
2	-14.137	-10.592	-1.414	6.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
3	-19.791	-15.586	-2.067	3.693	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
4	-4.903	-5.408	-0.750	4.316	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
5	-11.503	-14.128	-0.925	3.299	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
6	-16.417	-16.732	2.356	1.661	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
7	-18.962	-16.314	-0.510	3.528	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
8	-15.585	-16.829	1.087	0.636	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
9	-16.768	-18.774	1.844	1.640	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
10	-8.306	-5.400	-0.768	6.838	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
11	-10.526	-11.464	0.769	6.885	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
12	-12.547	-16.119	-1.777	3.663	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
13	-19.501	-15.477	-2.002	3.696	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
14	-12.627	-10.712	0.224	5.459	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
15	-12.584	-10.982	0.535	7.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
16	-19.746	-17.583	-0.025	1.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
17	-15.756	-14.233	0.593	3.393	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
18	-9.318	-8.090	0.907	6.881	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
19	-14.602	-11.420	-1.041	6.215	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
20	-17.601	-19.429	1.661	1.931	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
21	-17.892	-13.961	-1.817	3.548	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
22	-6.215	-1.659	-2.429	6.377	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
23	-11.581	-8.427	-1.020	7.363	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
24	-5.671	-11.960	3.252	2.566	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
25	-15.927	-20.604	1.548	1.399	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
26	-9.886	-10.191	0.145	6.902	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
27	-8.304	-4.829	-1.341	6.932	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
28	-22.381	-20.925	0.684	1.809	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
29	-20.599	-18.977	0.505	1.353	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
30	-13.450	-14.822	3.481	1.131	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
31	-12.071	-8.828	-1.142	7.409	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
32	-10.635	-7.037	-1.464	6.637	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
33	-13.211	-14.502	1.120	3.639	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
34	-8.947	-7.396	0.585	7.197	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
35	-9.882	-11.944	1.890	1.647	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
36	-11.429	-8.845	-0.466	7.295	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
37	-11.058	-8.946	0.019	6.942	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
38	-18.765	-15.589	-1.037	2.013	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
39	-10.069	-10.799	2.858	7.147	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
40	-12.139	-7.969	-2.038	5.969	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
41	-18.233	-15.898	-0.198	1.628	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
42	-12.094	-9.840	-0.113	7.186	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
43	-20.627	-19.734	1.243	1.224	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
44	-8.479	-12.233	3.520	2.267	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
45	-16.028	-15.566	-1.730	3.673	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
46	-10.742	-9.101	0.497	7.308	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
47	-10.678	-11.347	2.807	7.021	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
48	-17.107	-13.816	-1.161	3.594	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
49	-18.479	-19.975	1.334	0.778	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O21 makes too few bonds
50	-17.229	-16.212	-1.204	3.751	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gm8
Date:		Thu Nov 10 13:16:39 2011
***********************************************

Command line arguments:
-r 1gm8.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1gm8_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O7 makes too few bonds
Size=7328 points; Vol=916 A^3; Min=(7.5,-11,-2.5); Max=(21.5,7,9.5); Center=(13.5676,-3.07581,3.58652); Extent=(14,18,12)

DOCKING SITE
Total volume 916 A^3
Cavity #1	Size=7328 points; Vol=916 A^3; Min=(7.5,-11,-2.5); Max=(21.5,7,9.5); Center=(13.5676,-3.07581,3.58652); Extent=(14,18,12)

Cav = 7328; total = 7328
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gm8
Date:		Thu Nov 10 13:17:04 2011
***********************************************


Command line args:
 -i 1gm8_l.sd
 -r 1gm8.prm
 -p dock.prm
 -o 1gm8_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1gm8.prm
1gm8 test protein

DOCKING SITE
Total volume 916 A^3
Cavity #1	Size=7328 points; Vol=916 A^3; Min=(7.5,-11,-2.5); Max=(21.5,7,9.5); Center=(13.5676,-3.07581,3.58652); Extent=(14,18,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O7 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931024
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O7 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O7 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
1	-20.092	-8.259	-1.383	7.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
2	-25.948	-12.767	-2.311	2.761	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
3	-27.209	-15.377	-1.080	3.427	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
4	-24.087	-11.822	-1.919	3.417	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
5	-27.787	-14.613	-2.555	3.410	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
6	-23.650	-9.575	-3.623	6.335	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
7	-24.164	-11.073	-2.422	6.334	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
8	-25.889	-12.087	-2.529	3.361	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
9	-31.084	-19.664	-0.984	3.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
10	-25.039	-16.592	-2.794	3.636	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
11	-25.687	-13.734	-1.883	3.550	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
12	-27.752	-14.307	-1.934	3.314	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
13	-27.969	-14.363	-2.529	3.325	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
14	-24.771	-12.125	-2.078	3.976	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
15	-25.820	-14.933	-1.367	4.163	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
16	-26.286	-14.044	-2.149	2.518	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
17	-28.352	-14.980	-2.568	3.693	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
18	-26.042	-13.552	-2.394	2.755	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
19	-26.821	-15.284	-1.200	3.401	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
20	-17.515	-5.851	-2.301	7.174	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
21	-30.066	-17.490	-1.530	3.546	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
22	-30.909	-18.579	-1.109	3.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
23	-24.901	-13.727	-0.343	3.483	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
24	-28.011	-14.097	-2.671	3.423	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
25	-30.893	-19.281	-1.021	3.869	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
26	-19.548	-7.020	-1.781	7.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
27	-27.274	-13.613	-2.650	3.591	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
28	-22.705	-8.471	-2.708	6.261	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
29	-26.576	-15.285	-1.199	3.424	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
30	-24.790	-12.793	-1.858	3.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
31	-31.823	-19.652	-1.331	3.771	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
32	-29.810	-16.875	-1.672	3.520	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
33	-31.377	-17.908	-1.918	4.003	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
34	-23.261	-11.491	-1.585	6.878	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
35	-20.108	-12.435	-2.342	3.608	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
36	-24.545	-12.005	-2.050	4.000	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
37	-28.282	-15.363	-1.085	3.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
38	-18.113	-11.739	-1.660	4.287	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
39	-28.464	-16.489	-1.891	3.626	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
40	-29.201	-16.345	-1.800	3.614	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
41	-17.406	-9.299	-3.539	5.162	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
42	-22.834	-15.973	-1.888	3.615	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
43	-30.561	-16.659	-1.676	3.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
44	-22.212	-10.485	-1.207	3.836	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
45	-18.218	-5.223	-2.323	6.771	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
46	-30.491	-18.607	-1.692	3.895	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
47	-23.058	-10.080	-2.096	6.309	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
48	-27.673	-13.621	-2.677	3.561	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
49	-26.513	-14.431	-1.800	4.058	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
50	-26.363	-14.589	-1.636	4.025	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gpk
Date:		Thu Nov 10 13:19:54 2011
***********************************************

Command line arguments:
-r 1gpk.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1gpk_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N26 makes too many bonds
Size=4647 points; Vol=580.875 A^3; Min=(-3.5,60,56.5); Max=(9,73,69); Center=(3.03604,67.3365,63.5775); Extent=(12.5,13,12.5)

DOCKING SITE
Total volume 580.875 A^3
Cavity #1	Size=4647 points; Vol=580.875 A^3; Min=(-3.5,60,56.5); Max=(9,73,69); Center=(3.03604,67.3365,63.5775); Extent=(12.5,13,12.5)

Cav = 4647; total = 4647
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1gpk
Date:		Thu Nov 10 13:20:07 2011
***********************************************


Command line args:
 -i 1gpk_l.sd
 -r 1gpk.prm
 -p dock.prm
 -o 1gpk_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1gpk.prm
1gpk test protein

DOCKING SITE
Total volume 580.875 A^3
Cavity #1	Size=4647 points; Vol=580.875 A^3; Min=(-3.5,60,56.5); Max=(9,73,69); Center=(3.03604,67.3365,63.5775); Extent=(12.5,13,12.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931207
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N26 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
1	-20.247	-11.931	0.335	3.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
2	-19.560	-10.881	0.319	3.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
3	-27.139	-18.433	0.346	4.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
4	-26.741	-18.203	0.206	4.590	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
5	-25.632	-17.271	0.417	3.199	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
6	-26.623	-18.172	0.189	4.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
7	-30.354	-21.575	0.179	3.048	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
8	-24.704	-18.661	0.218	4.585	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
9	-27.325	-18.496	0.200	4.589	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
10	-19.571	-11.349	0.014	3.438	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
11	-20.608	-11.948	0.349	3.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
12	-25.730	-17.324	-0.007	4.726	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
13	-30.405	-21.478	0.007	3.058	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
14	-27.349	-18.491	0.191	4.588	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
15	-26.399	-18.883	0.317	3.233	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
16	-19.810	-12.051	0.117	5.052	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
17	-26.546	-18.175	0.366	4.589	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
18	-19.533	-10.857	0.331	3.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
19	-19.695	-10.671	-0.006	3.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
20	-18.726	-11.197	0.180	3.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
21	-26.445	-18.192	0.373	4.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
22	-27.182	-18.194	0.023	4.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
23	-27.439	-18.494	0.200	4.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
24	-18.347	-10.483	0.353	3.434	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
25	-27.081	-18.227	0.040	4.591	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
26	-27.443	-18.466	0.062	4.582	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
27	-26.706	-18.201	0.400	4.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
28	-26.949	-18.147	0.209	4.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
29	-9.265	-18.463	0.380	4.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
30	-20.377	-11.757	0.014	3.423	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
31	-25.663	-16.959	0.326	4.722	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
32	-26.905	-18.176	0.396	4.581	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
33	-18.940	-10.471	0.167	3.411	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
34	-16.955	-10.572	2.235	4.838	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
35	-20.342	-11.617	0.322	2.916	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
36	-27.533	-19.002	0.225	3.119	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
37	-18.354	-10.443	0.321	3.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
38	-3.181	-11.765	0.008	3.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
39	-19.580	-11.313	0.002	3.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
40	-29.419	-21.559	0.012	3.041	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
41	-3.268	-11.709	0.003	3.425	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
42	-30.081	-21.353	0.020	3.057	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
43	-20.691	-11.546	0.019	2.917	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
44	-29.986	-21.404	0.171	3.045	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
45	-29.044	-21.552	-0.002	3.056	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
46	-29.727	-21.418	0.318	3.067	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
47	-30.381	-21.430	0.176	3.048	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
48	-14.707	-8.382	2.658	4.800	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
49	-28.221	-19.239	0.010	3.123	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
50	-27.131	-18.519	0.053	4.584	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hnn
Date:		Thu Nov 10 13:22:24 2011
***********************************************

Command line arguments:
-r 1hnn.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hnn_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
Size=3092 points; Vol=386.5 A^3; Min=(22,38.5,9); Max=(33.5,49,24); Center=(28.1675,44.3603,16.6703); Extent=(11.5,10.5,15)

DOCKING SITE
Total volume 386.5 A^3
Cavity #1	Size=3092 points; Vol=386.5 A^3; Min=(22,38.5,9); Max=(33.5,49,24); Center=(28.1675,44.3603,16.6703); Extent=(11.5,10.5,15)

Cav = 3092; total = 3092
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hnn
Date:		Thu Nov 10 13:22:33 2011
***********************************************


Command line args:
 -i 1hnn_l.sd
 -r 1hnn.prm
 -p dock.prm
 -o 1hnn_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hnn.prm
1hnn test protein

DOCKING SITE
Total volume 386.5 A^3
Cavity #1	Size=3092 points; Vol=386.5 A^3; Min=(22,38.5,9); Max=(33.5,49,24); Center=(28.1675,44.3603,16.6703); Extent=(11.5,10.5,15)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N16 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931353
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N16 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
1	-28.848	-17.230	0.129	3.889	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
2	-36.160	-26.622	0.253	3.600	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
3	-37.933	-26.553	0.278	3.606	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
4	-37.928	-26.475	0.253	3.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
5	-31.396	-19.662	-0.010	4.449	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
6	-29.373	-17.807	0.054	3.626	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
7	-33.846	-22.448	0.490	3.774	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
8	-33.251	-24.736	0.909	3.491	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
9	-34.144	-24.697	0.028	3.862	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
10	-33.195	-21.448	0.005	3.618	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
11	-33.150	-22.493	0.229	3.778	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
12	-34.570	-23.400	0.044	3.475	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
13	-31.402	-19.453	0.154	4.381	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
14	-29.085	-19.830	0.068	3.861	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
15	-27.750	-16.984	0.103	4.762	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
16	-30.213	-21.988	0.492	4.378	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
17	-32.672	-24.479	-0.060	3.801	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
18	-38.796	-27.169	-0.055	3.612	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
19	-38.008	-26.594	0.315	3.607	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
20	-37.121	-26.264	0.455	3.583	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
21	-38.123	-26.729	0.323	3.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
22	-30.198	-20.193	1.218	3.826	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
23	-38.945	-27.260	-0.048	3.615	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
24	-30.872	-21.337	-0.089	3.470	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
25	-37.677	-26.700	0.246	3.604	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
26	-36.305	-25.864	1.385	3.746	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
27	-36.202	-25.275	0.600	3.821	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
28	-34.920	-24.080	0.723	3.731	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
29	-38.092	-26.579	0.147	3.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
30	-32.479	-24.818	1.047	3.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
31	-37.923	-26.408	0.176	3.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
32	-39.162	-27.459	-0.019	3.609	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
33	-32.879	-21.943	-0.020	3.649	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
34	-33.052	-22.313	0.092	3.774	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
35	-39.056	-27.012	-0.048	3.628	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
36	-39.126	-27.580	0.004	3.615	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
37	-30.054	-19.026	0.025	3.760	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
38	-35.163	-25.029	0.100	3.830	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
39	-34.730	-23.289	-0.030	3.484	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
40	-35.432	-24.899	1.022	3.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
41	-34.690	-23.448	0.073	3.477	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
42	-34.870	-23.355	0.020	3.476	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
43	-34.117	-25.276	0.535	3.794	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
44	-38.866	-27.223	-0.007	3.617	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
45	-32.957	-21.268	-0.101	3.465	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
46	-38.857	-27.239	-0.033	3.612	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
47	-36.197	-26.695	0.247	3.605	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
48	-30.961	-19.451	0.026	3.804	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
49	-33.130	-21.331	0.058	3.621	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
50	-35.459	-24.946	0.056	3.823	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hp0
Date:		Thu Nov 10 13:24:57 2011
***********************************************

Command line arguments:
-r 1hp0.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_114:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_114:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_219:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_219:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_322:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_322:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hp0_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=3937 points; Vol=492.125 A^3; Min=(12,19,6); Max=(22,32,21); Center=(16.9036,24.8644,13.7667); Extent=(10,13,15)

DOCKING SITE
Total volume 492.125 A^3
Cavity #1	Size=3937 points; Vol=492.125 A^3; Min=(12,19,6); Max=(22,32,21); Center=(16.9036,24.8644,13.7667); Extent=(10,13,15)

Cav = 3937; total = 3937
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hp0
Date:		Thu Nov 10 13:25:09 2011
***********************************************


Command line args:
 -i 1hp0_l.sd
 -r 1hp0.prm
 -p dock.prm
 -o 1hp0_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hp0.prm
1hp0 test protein

DOCKING SITE
Total volume 492.125 A^3
Cavity #1	Size=3937 points; Vol=492.125 A^3; Min=(12,19,6); Max=(22,32,21); Center=(16.9036,24.8644,13.7667); Extent=(10,13,15)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_114:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_114:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_219:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_219:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_322:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_322:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931510

END OF RUN
molv_	rms rms	rmc rmc
1	-23.745	-17.673	-6.457	6.272	0.000
2	-31.586	-27.101	-4.870	2.576	0.000
3	-31.529	-26.742	-5.176	2.650	0.000
4	-36.899	-34.826	-3.162	3.081	0.000
5	-33.131	-30.380	-3.146	3.328	0.000
6	-42.022	-41.230	-1.140	0.434	0.000
7	-27.374	-24.175	-5.056	2.219	0.000
8	-37.970	-34.883	-4.845	3.096	0.000
9	-41.227	-35.929	-5.722	3.136	0.000
10	-38.544	-33.862	-5.069	1.514	0.000
11	-47.014	-47.594	-0.078	0.381	0.000
12	-38.560	-34.940	-4.303	0.341	0.000
13	-23.246	-18.635	-5.166	3.898	0.000
14	-40.206	-35.292	-6.151	2.248	0.000
15	-37.840	-34.049	-4.783	2.353	0.000
16	-46.702	-47.135	-0.129	0.356	0.000
17	-28.404	-22.515	-6.254	1.879	0.000
18	-33.572	-32.912	-2.135	3.242	0.000
19	-32.561	-28.869	-4.173	2.377	0.000
20	-34.622	-29.674	-5.538	0.563	0.000
21	-34.407	-31.358	-3.593	2.415	0.000
22	-27.253	-23.289	-5.691	2.826	0.000
23	-37.060	-32.347	-5.061	3.145	0.000
24	-34.220	-30.556	-4.021	3.015	0.000
25	-42.689	-40.654	-2.384	0.668	0.000
26	-37.275	-32.573	-5.054	3.130	0.000
27	-40.638	-35.936	-6.099	2.221	0.000
28	-37.566	-35.409	-2.787	0.472	0.000
29	-37.152	-32.732	-4.821	1.656	0.000
30	-41.795	-41.997	-0.434	0.461	0.000
31	-30.637	-27.133	-3.995	3.454	0.000
32	-35.936	-31.180	-5.637	3.240	0.000
33	-28.682	-23.946	-5.085	1.890	0.000
34	-44.067	-38.610	-5.992	0.495	0.000
35	-33.377	-30.660	-3.892	2.210	0.000
36	-32.407	-29.204	-3.809	0.795	0.000
37	-37.610	-32.176	-5.828	2.340	0.000
38	-33.216	-29.180	-4.449	2.512	0.000
39	-32.629	-30.114	-3.810	2.372	0.000
40	-31.397	-28.036	-3.725	2.379	0.000
41	-31.841	-26.294	-5.895	3.156	0.000
42	-34.432	-29.966	-5.729	1.868	0.000
43	-31.846	-27.850	-5.061	2.333	0.000
44	-33.028	-28.385	-5.207	3.287	0.000
45	-37.781	-33.939	-5.671	3.344	0.000
46	-41.954	-42.437	-0.264	0.397	0.000
47	-36.468	-31.316	-5.783	0.720	0.000
48	-32.710	-31.059	-2.530	3.215	0.000
49	-39.789	-34.966	-5.581	0.714	0.000
50	-33.256	-33.120	-0.486	3.339	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hq2
Date:		Thu Nov 10 13:26:44 2011
***********************************************

Command line arguments:
-r 1hq2.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_161:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_162:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hq2_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=3005 points; Vol=375.625 A^3; Min=(-14.5,2.5,12.5); Max=(-2.5,13.5,24); Center=(-8.05757,7.47155,17.687); Extent=(12,11,11.5)

DOCKING SITE
Total volume 375.625 A^3
Cavity #1	Size=3005 points; Vol=375.625 A^3; Min=(-14.5,2.5,12.5); Max=(-2.5,13.5,24); Center=(-8.05757,7.47155,17.687); Extent=(12,11,11.5)

Cav = 3005; total = 3005
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hq2
Date:		Thu Nov 10 13:26:50 2011
***********************************************


Command line args:
 -i 1hq2_l.sd
 -r 1hq2.prm
 -p dock.prm
 -o 1hq2_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hq2.prm
1hq2 test protein

DOCKING SITE
Total volume 375.625 A^3
Cavity #1	Size=3005 points; Vol=375.625 A^3; Min=(-14.5,2.5,12.5); Max=(-2.5,13.5,24); Center=(-8.05757,7.47155,17.687); Extent=(12,11,11.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_161:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_162:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931610

END OF RUN
molv_	rms rms	rmc rmc
1	-42.288	-38.389	0.238	3.373	0.000
2	-43.727	-42.333	0.394	3.292	0.000
3	-44.093	-39.802	-0.055	3.293	0.000
4	-42.436	-38.049	-0.208	3.293	0.000
5	-42.088	-40.413	2.650	3.270	0.000
6	-42.342	-37.926	-0.229	3.295	0.000
7	-44.139	-39.843	-0.063	3.294	0.000
8	-22.775	-19.115	0.823	3.920	0.000
9	-41.595	-37.028	-0.078	3.351	0.000
10	-42.412	-39.340	1.238	3.273	0.000
11	-42.425	-38.242	-0.094	3.332	0.000
12	-44.171	-40.036	-0.047	3.300	0.000
13	-42.423	-38.392	0.034	3.326	0.000
14	-44.166	-39.974	-0.062	3.303	0.000
15	-44.349	-39.991	-0.204	3.307	0.000
16	-42.420	-38.035	-0.160	3.294	0.000
17	-44.123	-40.022	-0.038	3.299	0.000
18	-42.844	-39.145	0.665	3.315	0.000
19	-40.923	-36.433	-0.130	3.300	0.000
20	-42.395	-38.318	-0.068	3.330	0.000
21	-44.322	-39.932	-0.224	3.305	0.000
22	-35.507	-38.510	-0.265	3.272	0.000
23	-44.144	-39.904	-0.091	3.303	0.000
24	-40.858	-36.275	-0.236	3.273	0.000
25	-46.003	-42.401	0.470	3.292	0.000
26	-44.121	-39.878	-0.070	3.298	0.000
27	-44.115	-39.933	-0.084	3.305	0.000
28	-42.425	-38.029	-0.211	3.296	0.000
29	-43.288	-43.531	0.300	3.277	0.000
30	-42.477	-38.323	-0.051	3.329	0.000
31	-45.734	-43.661	0.372	3.280	0.000
32	-46.078	-42.317	0.427	3.290	0.000
33	-44.125	-40.050	-0.019	3.298	0.000
34	-44.130	-39.822	-0.150	3.305	0.000
35	-41.878	-39.861	-0.225	3.295	0.000
36	-44.469	-41.892	-0.174	3.298	0.000
37	-44.136	-39.972	-0.023	3.302	0.000
38	-42.394	-38.033	-0.178	3.294	0.000
39	-40.412	-39.034	0.363	3.344	0.000
40	-46.014	-42.421	0.468	3.291	0.000
41	-45.906	-42.074	0.364	3.295	0.000
42	-45.993	-42.398	0.401	3.290	0.000
43	-44.287	-40.069	-0.216	3.299	0.000
44	-44.131	-39.824	-0.020	3.303	0.000
45	-44.147	-39.991	-0.041	3.302	0.000
46	-44.139	-40.090	-0.017	3.299	0.000
47	-42.438	-38.075	-0.164	3.293	0.000
48	-42.247	-37.804	-0.146	3.300	0.000
49	-44.068	-39.876	-0.175	3.301	0.000
50	-44.324	-40.052	-0.214	3.299	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hvy
Date:		Thu Nov 10 13:28:11 2011
***********************************************

Command line arguments:
-r 1hvy.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hvy_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
Size=8909 points; Vol=1113.62 A^3; Min=(60.5,34.5,18.5); Max=(78.5,55,33); Center=(70.3952,46.0727,25.4992); Extent=(18,20.5,14.5)

DOCKING SITE
Total volume 1113.62 A^3
Cavity #1	Size=8909 points; Vol=1113.62 A^3; Min=(60.5,34.5,18.5); Max=(78.5,55,33); Center=(70.3952,46.0727,25.4992); Extent=(18,20.5,14.5)

Cav = 8909; total = 8909
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hvy
Date:		Thu Nov 10 13:29:06 2011
***********************************************


Command line args:
 -i 1hvy_l.sd
 -r 1hvy.prm
 -p dock.prm
 -o 1hvy_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hvy.prm
1hvy test protein

DOCKING SITE
Total volume 1113.62 A^3
Cavity #1	Size=8909 points; Vol=1113.62 A^3; Min=(60.5,34.5,18.5); Max=(78.5,55,33); Center=(70.3952,46.0727,25.4992); Extent=(18,20.5,14.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O44 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320931746
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O44 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
1	-33.796	-22.116	-3.203	4.148	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
2	-35.501	-18.646	-3.820	4.314	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
3	-37.965	-20.310	-3.729	3.985	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
4	-33.049	-15.459	-4.058	4.262	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
5	-50.574	-34.524	-2.752	4.339	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
6	-26.392	-10.870	-2.605	9.233	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
7	-40.322	-26.897	-1.004	3.914	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
8	-33.520	-19.465	-0.265	4.308	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
9	-42.375	-28.678	-0.302	4.001	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
10	-20.579	-9.599	0.385	9.361	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
11	-16.649	-2.656	-0.307	6.402	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
12	-25.670	-12.502	0.593	8.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
13	-53.437	-36.728	-2.792	4.344	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
14	-44.759	-29.094	-1.734	3.842	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
15	-45.230	-29.383	-2.693	4.092	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
16	-44.184	-29.493	-1.110	3.896	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
17	-37.153	-20.061	-4.077	4.111	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
18	-27.648	-15.097	1.220	4.080	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
19	-42.554	-24.889	-3.812	4.254	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
20	-26.701	-10.462	-3.177	5.467	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
21	-35.821	-20.520	-2.223	3.652	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
22	-44.945	-28.362	-3.546	4.178	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
23	-32.953	-16.987	-3.099	4.077	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
24	-37.864	-23.695	-0.186	4.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
25	-20.529	-9.103	-2.811	9.596	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
26	-13.500	-5.749	-3.461	7.601	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
27	-39.910	-26.203	-1.529	3.884	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
28	-37.705	-20.672	-3.887	4.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
29	-18.697	-6.345	-3.370	8.173	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
30	-37.200	-22.109	-1.824	3.892	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
31	-34.174	-21.234	-0.472	9.381	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
32	-31.446	-18.985	0.839	3.556	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
33	-41.448	-25.347	-3.336	3.798	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
34	-38.883	-26.403	0.551	4.309	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
35	-37.192	-21.421	-2.425	3.956	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
36	-48.750	-33.963	-1.725	4.310	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
37	-44.214	-26.214	-4.501	3.774	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
38	-39.640	-23.047	-2.973	3.818	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
39	-37.930	-22.799	-1.344	4.924	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
40	-33.332	-17.725	-2.629	4.304	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
41	-12.299	-0.145	0.811	5.465	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
42	-24.097	-11.453	1.071	5.991	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
43	-34.416	-19.559	-2.396	8.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
44	-30.166	-22.705	-2.272	3.634	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
45	-41.147	-24.788	-2.494	3.770	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
46	-36.666	-27.528	-0.865	3.942	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
47	-28.320	-19.328	-3.827	3.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
48	-23.199	-12.643	3.351	4.255	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
49	-28.937	-14.769	-1.114	3.882	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O32 makes too few bonds
50	-30.677	-14.882	-2.361	9.081	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hwi
Date:		Thu Nov 10 13:33:51 2011
***********************************************

Command line arguments:
-r 1hwi.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hwi_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
Size=7218 points; Vol=902.25 A^3; Min=(26.5,-14,-18.5); Max=(40,0.5,-1.5); Center=(33.0902,-7.07876,-10.9978); Extent=(13.5,14.5,17)

DOCKING SITE
Total volume 902.25 A^3
Cavity #1	Size=7218 points; Vol=902.25 A^3; Min=(26.5,-14,-18.5); Max=(40,0.5,-1.5); Center=(33.0902,-7.07876,-10.9978); Extent=(13.5,14.5,17)

Cav = 7218; total = 7218
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hwi
Date:		Thu Nov 10 13:34:58 2011
***********************************************


Command line args:
 -i 1hwi_l.sd
 -r 1hwi.prm
 -p dock.prm
 -o 1hwi_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hwi.prm
1hwi test protein

DOCKING SITE
Total volume 902.25 A^3
Cavity #1	Size=7218 points; Vol=902.25 A^3; Min=(26.5,-14,-18.5); Max=(40,0.5,-1.5); Center=(33.0902,-7.07876,-10.9978); Extent=(13.5,14.5,17)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320932098
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
1	-44.799	-24.644	-1.166	1.521	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
2	-55.769	-26.895	-6.602	1.299	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
3	-51.323	-23.362	-6.156	1.325	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
4	-37.869	-9.911	-6.346	6.423	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
5	-32.914	-8.577	-2.081	6.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
6	-49.772	-21.116	-6.570	1.352	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
7	-38.027	-17.149	0.791	4.806	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
8	-42.700	-15.849	-4.448	1.380	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
9	-45.338	-26.536	0.278	1.268	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
10	-27.161	-11.368	0.287	5.055	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
11	-43.726	-16.480	-4.732	1.618	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
12	-33.778	-11.565	-2.986	6.401	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
13	-35.605	-17.124	3.544	5.262	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
14	-39.170	-12.214	-5.075	2.052	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
15	-47.333	-22.371	-3.162	1.116	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
16	-36.430	-12.430	-5.287	2.078	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
17	-51.454	-25.548	-4.237	1.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
18	-51.646	-27.138	-2.369	1.356	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
19	-56.751	-29.277	-4.845	0.967	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
20	-47.221	-20.342	-4.211	1.496	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
21	-39.424	-20.780	3.521	1.609	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
22	-39.287	-19.295	-0.151	5.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
23	-37.943	-16.474	-1.843	1.425	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
24	-33.729	-13.897	1.915	2.163	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
25	-47.540	-19.368	-6.905	1.045	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
26	-36.535	-12.046	-5.382	5.979	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
27	-33.528	-11.091	-0.896	6.087	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
28	-46.849	-20.303	-4.240	1.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
29	-45.645	-21.558	-2.269	4.999	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
30	-44.258	-21.964	-0.905	1.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
31	-43.737	-20.498	-0.762	1.629	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
32	-35.360	-11.725	-1.923	6.235	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
33	-31.590	-7.612	-2.976	6.907	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
34	-41.516	-15.091	-4.665	1.417	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
35	-54.538	-26.235	-6.178	1.062	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
36	-47.593	-22.702	-3.119	1.608	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
37	-34.499	-13.973	-1.247	1.681	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
38	-37.488	-9.269	-5.352	1.207	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
39	-35.979	-10.085	-6.718	1.826	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
40	-44.441	-22.564	-4.002	1.608	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
41	-29.786	-9.829	1.871	2.949	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
42	-42.220	-18.358	-4.158	5.059	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
43	-35.201	-17.953	2.170	1.723	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
44	-36.902	-8.670	-5.387	5.554	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
45	-33.705	-11.849	0.605	8.145	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
46	-44.275	-21.756	-0.846	1.328	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
47	-43.654	-24.673	3.320	1.592	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
48	-45.975	-18.455	-5.511	1.847	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
49	-43.532	-18.225	-2.708	1.132	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
50	-33.950	-8.848	-7.016	7.565	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hww
Date:		Thu Nov 10 13:41:26 2011
***********************************************

Command line arguments:
-r 1hww.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1102:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1hww_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
Size=2681 points; Vol=335.125 A^3; Min=(25,62,3); Max=(37,71,13); Center=(30.4702,66.221,8.10873); Extent=(12,9,10)

DOCKING SITE
Total volume 335.125 A^3
Cavity #1	Size=2681 points; Vol=335.125 A^3; Min=(25,62,3); Max=(37,71,13); Center=(30.4702,66.221,8.10873); Extent=(12,9,10)

Cav = 2681; total = 2681
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1hww
Date:		Thu Nov 10 13:41:54 2011
***********************************************


Command line args:
 -i 1hww_l.sd
 -r 1hww.prm
 -p dock.prm
 -o 1hww_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1hww.prm
1hww test protein

DOCKING SITE
Total volume 335.125 A^3
Cavity #1	Size=2681 points; Vol=335.125 A^3; Min=(25,62,3); Max=(37,71,13); Center=(30.4702,66.221,8.10873); Extent=(12,9,10)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1102:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320932514
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
1	-33.967	-20.904	-5.942	0.447	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
2	-41.828	-27.875	-6.093	0.170	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
3	-35.192	-22.126	-6.579	0.478	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
4	-41.944	-33.162	-3.860	0.515	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
5	-27.273	-17.099	-6.507	4.340	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
6	-31.901	-19.479	-5.752	0.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
7	-43.620	-30.939	-4.862	0.557	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
8	-37.141	-24.948	-4.367	0.457	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
9	-26.510	-19.956	-2.964	0.563	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
10	-29.010	-16.202	-6.247	4.330	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
11	-41.314	-30.518	-3.008	0.395	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
12	-39.203	-25.753	-5.627	3.795	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
13	-42.017	-33.298	-3.637	0.499	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
14	-25.341	-14.657	-5.741	3.862	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
15	-34.603	-24.396	-5.115	0.502	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
16	-41.823	-27.702	-6.263	0.167	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
17	-41.806	-29.797	-5.442	0.575	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
18	-42.108	-29.616	-4.657	0.269	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
19	-42.056	-29.560	-4.664	0.265	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
20	-42.075	-33.217	-3.825	0.522	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
21	-44.533	-32.718	-3.963	0.513	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
22	-38.895	-30.140	-4.955	0.552	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
23	-39.311	-30.142	-4.100	0.281	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
24	-38.976	-30.262	-4.963	0.564	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
25	-39.325	-29.780	-4.442	0.276	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
26	-41.824	-27.735	-6.227	0.172	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
27	-28.555	-15.713	-6.553	3.661	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
28	-36.829	-29.654	-2.039	0.223	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
29	-41.855	-27.751	-6.240	0.155	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
30	-43.639	-30.746	-5.048	0.580	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
31	-25.047	-13.634	-6.512	2.826	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
32	-39.351	-28.524	-5.836	0.220	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
33	-40.088	-28.176	-3.981	0.649	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
34	-32.012	-25.618	-4.192	0.332	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
35	-37.602	-28.260	-5.687	0.616	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
36	-39.271	-27.782	-6.390	0.239	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
37	-33.090	-23.642	-5.831	0.391	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
38	-36.792	-25.161	-5.103	0.516	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
39	-32.318	-22.185	-5.966	0.520	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
40	-44.147	-30.745	-5.435	0.498	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
41	-41.498	-28.642	-4.876	0.087	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
42	-39.805	-29.134	-2.735	0.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
43	-44.759	-33.416	-3.577	0.511	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
44	-29.041	-16.817	-5.525	4.332	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
45	-34.683	-25.087	-4.499	0.476	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
46	-39.797	-29.950	-4.268	0.284	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
47	-24.282	-13.206	-6.096	2.889	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
48	-41.877	-29.764	-5.421	0.579	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
49	-39.176	-27.795	-6.388	0.198	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
50	-34.451	-23.553	-5.522	0.337	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ia1
Date:		Thu Nov 10 13:43:55 2011
***********************************************

Command line arguments:
-r 1ia1.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_22:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_22:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_45:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_45:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_105:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_105:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1ia1_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N6 makes too many bonds
Size=4374 points; Vol=546.75 A^3; Min=(1.5,31,13); Max=(18,42,23.5); Center=(10.6948,36.9508,18.6794); Extent=(16.5,11,10.5)

DOCKING SITE
Total volume 546.75 A^3
Cavity #1	Size=4374 points; Vol=546.75 A^3; Min=(1.5,31,13); Max=(18,42,23.5); Center=(10.6948,36.9508,18.6794); Extent=(16.5,11,10.5)

Cav = 4374; total = 4374
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ia1
Date:		Thu Nov 10 13:44:05 2011
***********************************************


Command line args:
 -i 1ia1_l.sd
 -r 1ia1.prm
 -p dock.prm
 -o 1ia1_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1ia1.prm
1ia1 test protein

DOCKING SITE
Total volume 546.75 A^3
Cavity #1	Size=4374 points; Vol=546.75 A^3; Min=(1.5,31,13); Max=(18,42,23.5); Center=(10.6948,36.9508,18.6794); Extent=(16.5,11,10.5)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_22:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_22:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_45:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_45:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_105:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_105:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320932645
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N6 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
1	-33.080	-21.523	0.790	3.736	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
2	-46.401	-31.493	0.718	3.958	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
3	-36.908	-21.196	1.045	3.835	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
4	-46.211	-30.472	0.833	3.973	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
5	-43.639	-28.171	1.279	3.999	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
6	-42.568	-32.250	0.697	3.929	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
7	-46.136	-30.349	0.846	3.956	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
8	-43.700	-28.014	1.229	3.991	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
9	-46.357	-30.241	0.781	3.974	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
10	-37.474	-21.571	0.919	3.736	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
11	-46.261	-30.442	0.795	3.984	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
12	-37.038	-28.227	1.375	4.006	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
13	-46.298	-30.445	0.835	3.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
14	-46.285	-30.437	0.780	3.985	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
15	-46.385	-30.280	0.773	3.952	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
16	-46.369	-30.320	0.813	3.984	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
17	-46.437	-31.528	0.722	3.963	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
18	-41.888	-30.605	0.786	3.986	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
19	-46.237	-30.343	0.754	3.963	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
20	-46.340	-31.371	0.694	3.930	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
21	-46.084	-30.167	0.857	3.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
22	-46.413	-31.395	0.703	3.964	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
23	-42.382	-30.290	0.826	3.959	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
24	-46.301	-30.603	0.840	3.974	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
25	-37.543	-21.543	0.838	5.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
26	-39.625	-30.248	0.796	3.983	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
27	-46.151	-30.174	0.853	3.966	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
28	-46.182	-30.249	0.788	3.954	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
29	-46.380	-31.462	0.721	3.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
30	-46.346	-30.258	0.770	3.960	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
31	-46.250	-30.142	0.778	3.967	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
32	-46.383	-30.283	0.778	3.957	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
33	-46.172	-30.226	0.793	3.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
34	-46.233	-30.150	0.789	3.958	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
35	-43.182	-30.303	0.815	3.959	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
36	-46.181	-30.205	0.770	3.949	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
37	-42.468	-30.624	0.872	3.979	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
38	-46.387	-31.454	0.748	3.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
39	-42.688	-32.492	0.796	3.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
40	-37.442	-21.623	1.078	3.744	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
41	-46.436	-31.554	0.727	3.970	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
42	-37.612	-21.563	0.864	6.048	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
43	-46.223	-30.363	0.782	3.975	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
44	-46.295	-31.393	0.745	3.965	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
45	-46.246	-30.407	0.773	3.977	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
46	-46.458	-31.549	0.720	3.959	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
47	-46.185	-30.322	0.847	3.960	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
48	-46.178	-30.376	0.840	3.969	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
49	-38.052	-22.070	0.862	6.118	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N2 makes too many bonds
50	-46.254	-30.486	0.782	3.983	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ig3
Date:		Thu Nov 10 13:46:20 2011
***********************************************

Command line arguments:
-r 1ig3.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1ig3_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N25 makes too many bonds
Size=5212 points; Vol=651.5 A^3; Min=(15.5,35.5,12.5); Max=(32,48,26); Center=(24.3969,41.626,19.0803); Extent=(16.5,12.5,13.5)

DOCKING SITE
Total volume 651.5 A^3
Cavity #1	Size=5212 points; Vol=651.5 A^3; Min=(15.5,35.5,12.5); Max=(32,48,26); Center=(24.3969,41.626,19.0803); Extent=(16.5,12.5,13.5)

Cav = 5212; total = 5212
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ig3
Date:		Thu Nov 10 13:46:35 2011
***********************************************


Command line args:
 -i 1ig3_l.sd
 -r 1ig3.prm
 -p dock.prm
 -o 1ig3_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1ig3.prm
1ig3 test protein

DOCKING SITE
Total volume 651.5 A^3
Cavity #1	Size=5212 points; Vol=651.5 A^3; Min=(15.5,35.5,12.5); Max=(32,48,26); Center=(24.3969,41.626,19.0803); Extent=(16.5,12.5,13.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N25 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320932796
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N25 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N25 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
1	-23.355	-17.000	-2.794	7.892	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
2	-28.724	-23.591	-2.205	0.990	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
3	-25.477	-19.866	-2.260	7.240	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
4	-17.723	-13.249	-3.182	7.012	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
5	-24.696	-18.584	-2.645	2.707	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
6	-26.742	-20.534	-3.210	0.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
7	-19.930	-16.367	-2.453	7.338	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
8	-28.628	-24.912	-3.043	0.635	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
9	-30.451	-24.115	-2.874	0.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
10	-20.526	-16.195	-0.979	6.726	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
11	-31.054	-24.292	-2.778	0.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
12	-20.941	-14.895	-2.449	2.588	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
13	-16.382	-12.774	-2.317	2.544	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
14	-19.836	-12.704	-3.111	6.803	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
15	-21.341	-14.736	-3.014	7.613	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
16	-26.670	-23.546	-1.535	1.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
17	-29.863	-23.570	-2.956	1.135	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
18	-24.585	-21.702	-2.357	7.269	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
19	-25.122	-18.921	-2.672	1.888	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
20	-21.972	-18.041	-2.809	7.245	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
21	-16.583	-14.733	-2.202	6.865	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
22	-24.904	-20.255	-3.472	1.947	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
23	-25.241	-19.144	-2.860	1.119	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
24	-20.808	-16.865	-1.335	6.991	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
25	-27.617	-21.218	-2.773	0.873	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
26	-28.579	-25.260	-2.821	0.697	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
27	-30.028	-26.831	-2.747	0.943	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
28	-27.867	-22.745	-1.199	1.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
29	-27.222	-23.587	-0.106	1.957	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
30	-23.201	-17.056	-2.582	7.500	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
31	-21.573	-20.296	-0.818	7.486	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
32	-33.128	-28.879	-0.233	1.224	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
33	-21.247	-15.102	-2.779	6.837	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
34	-28.468	-24.727	-2.777	0.624	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
35	-29.681	-28.548	-0.639	1.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
36	-22.962	-15.946	-2.881	2.369	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
37	-23.328	-16.832	-2.397	2.818	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
38	-26.308	-19.767	-2.970	0.863	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
39	-26.412	-19.488	-2.883	1.825	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
40	-23.134	-19.366	-2.433	6.862	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
41	-27.690	-23.177	-1.046	1.893	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
42	-25.167	-21.033	-0.675	2.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
43	-31.226	-27.793	-3.129	1.172	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
44	-20.162	-14.659	-2.017	2.499	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
45	-27.939	-22.008	-1.921	1.871	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
46	-25.008	-19.673	-1.809	1.828	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
47	-16.726	-14.720	-2.016	1.362	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
48	-30.950	-24.093	-2.872	0.691	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
49	-23.780	-20.277	0.484	7.575	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
50	-25.616	-21.183	-3.475	1.363	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1j3j
Date:		Thu Nov 10 13:48:33 2011
***********************************************

Command line arguments:
-r 1j3j.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1j3j_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N6 makes too many bonds
Size=3990 points; Vol=498.75 A^3; Min=(22,1,50.5); Max=(32.5,11,66); Center=(27.1535,5.79599,58.701); Extent=(10.5,10,15.5)

DOCKING SITE
Total volume 498.75 A^3
Cavity #1	Size=3990 points; Vol=498.75 A^3; Min=(22,1,50.5); Max=(32.5,11,66); Center=(27.1535,5.79599,58.701); Extent=(10.5,10,15.5)

Cav = 3990; total = 3990
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1j3j
Date:		Thu Nov 10 13:49:05 2011
***********************************************


Command line args:
 -i 1j3j_l.sd
 -r 1j3j.prm
 -p dock.prm
 -o 1j3j_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1j3j.prm
1j3j test protein

DOCKING SITE
Total volume 498.75 A^3
Cavity #1	Size=3990 points; Vol=498.75 A^3; Min=(22,1,50.5); Max=(32.5,11,66); Center=(27.1535,5.79599,58.701); Extent=(10.5,10,15.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N6 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320932945
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N6 makes too many bonds

***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1k3u
Date:		Thu Nov 10 13:51:57 2011
***********************************************

Command line arguments:
-r 1k3u.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1k3u_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
Size=3763 points; Vol=470.375 A^3; Min=(43.5,20,6); Max=(55,34,18.5); Center=(48.9644,26.8115,13.2851); Extent=(11.5,14,12.5)

DOCKING SITE
Total volume 470.375 A^3
Cavity #1	Size=3763 points; Vol=470.375 A^3; Min=(43.5,20,6); Max=(55,34,18.5); Center=(48.9644,26.8115,13.2851); Extent=(11.5,14,12.5)

Cav = 3763; total = 3763
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1k3u
Date:		Thu Nov 10 13:52:10 2011
***********************************************


Command line args:
 -i 1k3u_l.sd
 -r 1k3u.prm
 -p dock.prm
 -o 1k3u_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1k3u.prm
1k3u test protein

DOCKING SITE
Total volume 470.375 A^3
Cavity #1	Size=3763 points; Vol=470.375 A^3; Min=(43.5,20,6); Max=(55,34,18.5); Center=(48.9644,26.8115,13.2851); Extent=(11.5,14,12.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320933130
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
1	-42.541	-24.710	-0.414	2.755	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
2	-32.340	-23.444	0.770	2.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
3	-36.453	-23.465	0.913	2.131	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
4	-36.373	-21.802	1.932	2.996	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
5	-31.211	-17.867	-0.522	2.445	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
6	-26.808	-11.564	0.684	6.652	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
7	-38.125	-19.771	-1.174	2.510	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
8	-30.273	-12.109	-1.770	2.911	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
9	-27.529	-10.149	-0.057	6.836	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
10	-40.871	-22.122	-1.927	2.750	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
11	-37.155	-24.097	0.283	2.232	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
12	-35.981	-23.704	0.061	1.169	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
13	-37.203	-21.997	0.680	2.188	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
14	-37.971	-19.914	-0.526	2.592	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
15	-19.726	-9.751	0.803	1.731	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
16	-39.352	-24.744	-2.002	2.847	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
17	-33.870	-15.489	-0.136	2.662	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
18	-38.686	-24.179	-1.281	2.151	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
19	-37.973	-24.687	0.546	2.081	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
20	-29.511	-15.474	-0.752	2.923	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
21	-25.731	-12.645	1.127	2.895	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
22	-31.769	-13.183	-0.772	6.723	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
23	-38.814	-22.815	-0.723	2.702	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
24	-23.649	-7.481	1.766	1.801	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
25	-32.108	-14.310	-1.763	3.084	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
26	-29.739	-13.459	1.369	6.848	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
27	-38.456	-22.462	-0.771	2.057	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
28	-41.292	-23.325	-0.788	2.060	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
29	-36.458	-19.931	-0.148	1.594	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
30	-42.676	-24.726	-1.147	2.671	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
31	-40.879	-28.753	1.574	0.834	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
32	-44.672	-28.216	0.148	2.006	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
33	-22.558	-6.046	-1.245	3.503	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
34	-34.431	-19.180	-1.145	2.800	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
35	-40.435	-24.804	0.495	2.061	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
36	-38.866	-21.249	-1.584	1.851	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
37	-39.659	-25.966	-1.922	2.849	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
38	-43.373	-25.937	-0.703	2.768	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
39	-35.725	-21.313	-1.097	2.539	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
40	-40.892	-26.100	0.541	2.081	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
41	-32.785	-20.495	-0.017	2.243	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
42	-44.996	-26.781	-2.026	2.840	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
43	-33.521	-19.339	2.314	2.771	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
44	-44.989	-25.977	-1.171	1.996	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
45	-30.744	-13.829	-0.031	2.927	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
46	-39.702	-23.279	-0.016	2.506	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
47	-34.726	-22.980	0.497	2.182	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
48	-40.917	-26.467	2.294	2.564	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
49	-24.006	-19.254	-0.501	2.433	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
50	-31.673	-16.278	-0.892	2.519	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ke5
Date:		Thu Nov 10 13:55:46 2011
***********************************************

Command line arguments:
-r 1ke5.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1ke5_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=5967 points; Vol=745.875 A^3; Min=(-15.5,39.5,29.5); Max=(-3.5,55.5,47); Center=(-9.52891,47.2866,37.7767); Extent=(12,16,17.5)

DOCKING SITE
Total volume 745.875 A^3
Cavity #1	Size=5967 points; Vol=745.875 A^3; Min=(-15.5,39.5,29.5); Max=(-3.5,55.5,47); Center=(-9.52891,47.2866,37.7767); Extent=(12,16,17.5)

Cav = 5967; total = 5967
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ke5
Date:		Thu Nov 10 13:56:02 2011
***********************************************


Command line args:
 -i 1ke5_l.sd
 -r 1ke5.prm
 -p dock.prm
 -o 1ke5_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1ke5.prm
1ke5 test protein

DOCKING SITE
Total volume 745.875 A^3
Cavity #1	Size=5967 points; Vol=745.875 A^3; Min=(-15.5,39.5,29.5); Max=(-3.5,55.5,47); Center=(-9.52891,47.2866,37.7767); Extent=(12,16,17.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320933362

END OF RUN
molv_	rms rms	rmc rmc
1	-16.987	-18.626	2.778	2.723	0.000
2	-15.085	-13.944	-0.118	8.926	0.000
3	-15.248	-13.988	-0.399	8.641	0.000
4	-14.770	-14.689	1.055	2.625	0.000
5	-16.914	-18.957	3.173	2.732	0.000
6	-13.665	-12.580	-0.117	8.584	0.000
7	-14.991	-13.808	-0.109	8.886	0.000
8	5.859	4.777	2.212	4.347	0.000
9	-15.516	-14.349	-0.386	8.639	0.000
10	-16.419	-19.165	3.881	2.767	0.000
11	-16.334	-15.497	0.210	8.875	0.000
12	-11.548	-14.145	3.690	2.502	0.000
13	-14.921	-13.838	0.035	8.772	0.000
14	-12.751	-10.919	-0.721	4.199	0.000
15	-15.689	-15.351	0.010	8.414	0.000
16	-16.469	-15.755	0.347	8.934	0.000
17	5.767	4.785	2.119	4.309	0.000
18	-14.164	-13.384	0.255	8.647	0.000
19	-18.707	-21.565	3.952	2.931	0.000
20	-13.788	-12.569	-0.093	8.444	0.000
21	5.779	4.852	2.061	4.329	0.000
22	-18.694	-21.566	3.979	2.914	0.000
23	-14.787	-14.421	0.773	2.636	0.000
24	-17.718	-16.523	-0.171	9.021	0.000
25	-15.998	-16.408	0.906	9.242	0.000
26	-14.989	-13.651	-0.324	8.728	0.000
27	-16.946	-18.772	2.962	2.702	0.000
28	-17.012	-18.618	2.737	2.736	0.000
29	-16.075	-14.913	-0.058	8.772	0.000
30	-16.400	-15.746	0.463	8.940	0.000
31	-15.939	-15.780	-0.076	8.628	0.000
32	-17.631	-16.515	-0.158	9.020	0.000
33	-9.403	-10.224	1.958	8.364	0.000
34	9.851	8.072	2.915	4.395	0.000
35	-15.140	-14.043	-0.089	8.916	0.000
36	-18.698	-21.643	4.067	2.906	0.000
37	-17.716	-16.568	-0.171	9.027	0.000
38	-15.417	-14.322	0.033	8.597	0.000
39	-13.480	-15.795	3.446	2.633	0.000
40	-14.630	-13.484	-0.044	8.803	0.000
41	-13.197	-12.101	0.039	4.135	0.000
42	-14.759	-14.668	1.045	2.625	0.000
43	-16.389	-19.145	3.892	2.758	0.000
44	-15.659	-14.415	-0.312	8.503	0.000
45	-16.964	-18.504	2.679	2.714	0.000
46	-16.419	-18.749	3.464	2.753	0.000
47	-15.273	-14.123	-0.014	8.596	0.000
48	-17.036	-18.673	2.765	2.730	0.000
49	-16.996	-18.634	2.763	2.709	0.000
50	-15.568	-14.403	-0.037	8.557	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1kzk
Date:		Thu Nov 10 13:57:33 2011
***********************************************

Command line arguments:
-r 1kzk.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_7:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_7:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1kzk_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=8844 points; Vol=1105.5 A^3; Min=(10,-11,9.5); Max=(28.5,7,24.5); Center=(19.6683,-2.17232,16.9436); Extent=(18.5,18,15)

DOCKING SITE
Total volume 1105.5 A^3
Cavity #1	Size=8844 points; Vol=1105.5 A^3; Min=(10,-11,9.5); Max=(28.5,7,24.5); Center=(19.6683,-2.17232,16.9436); Extent=(18.5,18,15)

Cav = 8844; total = 8844
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1kzk
Date:		Thu Nov 10 13:58:00 2011
***********************************************


Command line args:
 -i 1kzk_l.sd
 -r 1kzk.prm
 -p dock.prm
 -o 1kzk_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1kzk.prm
1kzk test protein

DOCKING SITE
Total volume 1105.5 A^3
Cavity #1	Size=8844 points; Vol=1105.5 A^3; Min=(10,-11,9.5); Max=(28.5,7,24.5); Center=(19.6683,-2.17232,16.9436); Extent=(18.5,18,15)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_7:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_7:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320933480

END OF RUN
molv_	rms rms	rmc rmc
1	-22.018	-26.783	3.681	2.452	0.000
2	-0.363	-17.794	13.065	8.968	0.000
3	-21.700	-28.227	1.780	2.567	0.000
4	-18.124	-20.946	3.978	4.764	0.000
5	-9.413	-15.588	1.903	10.217	0.000
6	-15.425	-23.879	3.969	2.183	0.000
7	15.450	3.746	13.046	8.931	0.000
8	-22.902	-26.977	5.451	2.760	0.000
9	-15.993	-22.580	8.028	8.969	0.000
10	-23.178	-22.250	0.464	10.370	0.000
11	-24.933	-29.752	6.246	2.386	0.000
12	-12.981	-18.099	4.011	10.415	0.000
13	-15.409	-23.425	6.857	8.817	0.000
14	-17.702	-22.082	3.295	10.399	0.000
15	-0.253	-6.487	4.535	8.634	0.000
16	-28.257	-30.299	3.105	2.550	0.000
17	-14.588	-23.572	7.284	2.221	0.000
18	-24.971	-26.757	3.267	2.410	0.000
19	-14.392	-24.216	5.748	2.598	0.000
20	-17.016	-23.447	4.641	2.521	0.000
21	-17.219	-24.350	5.999	10.142	0.000
22	-25.034	-26.587	2.947	2.520	0.000
23	6.573	-12.046	19.500	8.517	0.000
24	-26.418	-29.174	4.081	2.890	0.000
25	-24.479	-24.983	1.901	4.633	0.000
26	-15.948	-13.144	-1.402	5.800	0.000
27	-20.380	-24.974	3.048	9.325	0.000
28	-14.377	-18.301	2.270	9.257	0.000
29	-22.898	-31.434	4.470	2.351	0.000
30	-22.531	-29.272	5.642	2.376	0.000
31	-14.551	-20.233	4.120	10.144	0.000
32	-20.552	-22.478	3.055	4.404	0.000
33	-17.411	-21.591	5.628	10.104	0.000
34	-26.046	-32.191	3.898	2.078	0.000
35	-21.680	-29.328	6.451	2.202	0.000
36	-23.020	-26.995	2.742	2.541	0.000
37	14.665	3.055	7.338	5.356	0.000
38	-29.036	-30.332	2.432	2.543	0.000
39	-16.496	-23.691	5.671	10.237	0.000
40	-10.780	-17.972	5.889	8.871	0.000
41	-25.383	-26.494	2.506	2.333	0.000
42	-7.282	-17.688	8.900	3.563	0.000
43	-15.389	-27.000	7.537	2.907	0.000
44	-23.398	-29.606	4.582	2.768	0.000
45	-10.046	-19.474	3.256	4.702	0.000
46	-8.226	-19.249	4.863	5.496	0.000
47	-3.626	-14.544	9.727	9.289	0.000
48	-9.882	-17.747	6.770	9.370	0.000
49	-28.266	-29.646	2.474	2.534	0.000
50	-19.449	-25.940	2.328	2.353	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1l2s
Date:		Thu Nov 10 14:02:28 2011
***********************************************

Command line arguments:
-r 1l2s.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_21:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_21:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_99:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_99:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_124:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_124:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_196:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_196:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_264:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_264:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_296:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_296:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1l2s_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
Size=5477 points; Vol=684.625 A^3; Min=(74,1,22.5); Max=(87.5,11,37); Center=(80.6941,5.81879,30.065); Extent=(13.5,10,14.5)

DOCKING SITE
Total volume 684.625 A^3
Cavity #1	Size=5477 points; Vol=684.625 A^3; Min=(74,1,22.5); Max=(87.5,11,37); Center=(80.6941,5.81879,30.065); Extent=(13.5,10,14.5)

Cav = 5477; total = 5477
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1l2s
Date:		Thu Nov 10 14:02:45 2011
***********************************************


Command line args:
 -i 1l2s_l.sd
 -r 1l2s.prm
 -p dock.prm
 -o 1l2s_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1l2s.prm
1l2s test protein

DOCKING SITE
Total volume 684.625 A^3
Cavity #1	Size=5477 points; Vol=684.625 A^3; Min=(74,1,22.5); Max=(87.5,11,37); Center=(80.6941,5.81879,30.065); Extent=(13.5,10,14.5)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_21:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_21:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_99:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_99:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_124:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_124:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_196:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_196:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_264:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_264:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_296:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_296:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320933765
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
1	-46.977	-20.072	-2.736	1.061	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
2	-28.191	-16.801	-2.329	2.816	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
3	-46.081	-20.191	-1.740	2.304	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
4	-46.296	-19.391	-1.900	2.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
5	-48.909	-18.298	-4.761	6.540	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
6	-46.581	-19.368	-3.042	2.632	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
7	-45.486	-19.467	-2.449	2.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
8	-43.825	-15.297	-4.281	2.583	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
9	-50.707	-23.685	-3.264	1.904	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
10	-46.435	-19.195	-3.541	3.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
11	-46.892	-17.798	-5.059	2.893	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
12	-43.605	-16.660	-3.399	2.840	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
13	-43.703	-16.789	-2.991	3.242	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
14	-46.877	-17.998	-5.167	3.126	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
15	-39.428	-17.930	-4.342	3.064	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
16	-39.833	-17.739	-3.304	3.676	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
17	-45.440	-18.380	-2.263	6.045	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
18	-51.801	-21.189	-5.171	1.711	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
19	-44.612	-15.269	-5.150	2.817	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
20	-42.947	-14.769	-4.548	1.979	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
21	-45.140	-14.409	-5.026	3.750	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
22	-48.605	-17.581	-4.886	2.517	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
23	-52.791	-23.226	-3.986	1.994	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
24	-48.790	-18.418	-5.345	2.951	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
25	-44.874	-15.678	-4.834	2.643	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
26	-47.012	-15.535	-5.461	1.507	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
27	-36.238	-21.617	-5.055	2.596	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
28	-54.764	-24.886	-3.801	2.235	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
29	-46.575	-18.699	-2.650	2.333	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
30	-36.031	-21.232	-5.217	2.547	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
31	-45.947	-16.149	-5.466	2.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
32	-47.090	-17.795	-3.461	3.083	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
33	-50.386	-22.337	-3.971	1.523	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
34	-50.944	-22.235	-4.097	1.389	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
35	-46.227	-19.013	-3.214	3.522	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
36	-48.256	-19.455	-3.250	2.536	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
37	-43.464	-18.958	-5.485	2.486	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
38	-50.897	-22.878	-3.430	1.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
39	-38.468	-16.052	-4.409	5.682	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
40	-49.081	-21.777	-5.081	1.386	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
41	-44.498	-16.132	-3.544	3.022	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
42	-44.217	-17.456	-2.470	6.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
43	-45.457	-13.909	-5.689	2.208	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
44	-45.543	-16.604	-3.137	2.907	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
45	-48.161	-18.266	-3.781	2.207	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
46	-41.290	-14.448	-1.083	5.671	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
47	-44.304	-18.337	-0.231	2.701	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
48	-48.959	-19.854	-2.805	2.242	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
49	-46.938	-15.794	-5.330	2.786	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O19 makes too few bonds
50	-44.133	-14.152	-5.011	2.714	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1l7f
Date:		Thu Nov 10 14:06:16 2011
***********************************************

Command line arguments:
-r 1l7f.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1l7f_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
Size=5710 points; Vol=713.75 A^3; Min=(19,10.5,57); Max=(33.5,24.5,69); Center=(26.4318,17.5099,63.1747); Extent=(14.5,14,12)

DOCKING SITE
Total volume 713.75 A^3
Cavity #1	Size=5710 points; Vol=713.75 A^3; Min=(19,10.5,57); Max=(33.5,24.5,69); Center=(26.4318,17.5099,63.1747); Extent=(14.5,14,12)

Cav = 5710; total = 5710
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1l7f
Date:		Thu Nov 10 14:06:30 2011
***********************************************


Command line args:
 -i 1l7f_l.sd
 -r 1l7f.prm
 -p dock.prm
 -o 1l7f_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1l7f.prm
1l7f test protein

DOCKING SITE
Total volume 713.75 A^3
Cavity #1	Size=5710 points; Vol=713.75 A^3; Min=(19,10.5,57); Max=(33.5,24.5,69); Center=(26.4318,17.5099,63.1747); Extent=(14.5,14,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320933990
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
1	-29.540	-24.442	-1.103	0.500	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
2	-15.578	-13.671	1.962	4.657	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
3	-35.300	-26.660	-1.162	0.706	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
4	-15.477	-15.835	3.281	1.733	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
5	-13.545	-16.616	5.539	4.624	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
6	-29.690	-24.570	0.948	0.576	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
7	-34.342	-26.441	-0.392	0.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
8	-18.867	-12.753	0.813	4.912	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
9	-18.020	-10.886	0.413	4.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
10	-35.653	-26.837	-1.333	0.776	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
11	-14.482	-9.235	0.857	4.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
12	-36.194	-27.473	-1.235	0.704	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
13	-20.970	-16.409	1.424	4.535	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
14	-27.958	-23.558	1.684	1.562	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
15	-31.335	-24.867	1.058	0.563	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
16	-31.819	-25.229	-0.537	0.804	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
17	-28.193	-24.341	0.260	0.710	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
18	-33.258	-26.348	-0.819	0.329	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
19	-31.519	-25.953	0.479	0.657	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
20	-34.523	-26.220	-0.804	0.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
21	-30.061	-24.350	1.824	1.401	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
22	-34.545	-26.279	-0.787	0.387	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
23	-30.108	-24.414	0.405	0.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
24	-17.978	-11.346	-0.564	1.647	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
25	-33.222	-25.417	-0.338	0.904	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
26	-21.556	-15.117	0.763	4.561	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
27	-22.601	-16.446	0.907	4.648	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
28	-35.392	-26.604	-1.290	0.658	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
29	-32.230	-24.727	0.019	0.966	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
30	-19.030	-14.932	3.437	2.652	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
31	-33.148	-25.527	-0.097	0.871	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
32	-19.559	-14.892	2.828	4.583	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
33	-34.345	-25.944	-0.855	0.303	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
34	-30.684	-24.639	-0.039	0.696	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
35	-32.954	-25.914	-0.941	0.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
36	-33.707	-25.945	-0.253	0.993	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
37	-33.297	-26.675	-0.570	0.334	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
38	-31.825	-25.148	0.857	1.605	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
39	-8.352	-8.098	4.062	4.672	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
40	-13.182	-7.851	0.724	2.318	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
41	-32.075	-25.335	0.794	0.486	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
42	-32.817	-25.846	0.561	1.575	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
43	-10.097	-11.344	8.123	4.049	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
44	-29.360	-23.941	-1.170	0.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
45	-32.962	-25.729	0.270	0.899	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
46	-32.450	-24.628	-0.311	0.703	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
47	-35.505	-26.838	-1.145	0.758	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
48	-34.486	-25.833	-1.259	0.501	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
49	-32.745	-26.457	-0.221	0.389	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N4 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
50	-21.260	-14.468	0.707	2.023	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1lpz
Date:		Thu Nov 10 14:09:29 2011
***********************************************

Command line arguments:
-r 1lpz.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1lpz_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
Size=8229 points; Vol=1028.62 A^3; Min=(-1,-2,14); Max=(15.5,14.5,31); Center=(6.64261,6.34901,22.1743); Extent=(16.5,16.5,17)

DOCKING SITE
Total volume 1028.62 A^3
Cavity #1	Size=8229 points; Vol=1028.62 A^3; Min=(-1,-2,14); Max=(15.5,14.5,31); Center=(6.64261,6.34901,22.1743); Extent=(16.5,16.5,17)

Cav = 8229; total = 8229
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1lpz
Date:		Thu Nov 10 14:09:54 2011
***********************************************


Command line args:
 -i 1lpz_l.sd
 -r 1lpz.prm
 -p dock.prm
 -o 1lpz_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1lpz.prm
1lpz test protein

DOCKING SITE
Total volume 1028.62 A^3
Cavity #1	Size=8229 points; Vol=1028.62 A^3; Min=(-1,-2,14); Max=(15.5,14.5,31); Center=(6.64261,6.34901,22.1743); Extent=(16.5,16.5,17)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N50 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934194
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N50 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
1	-21.037	-23.017	1.690	7.433	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
2	-12.271	-15.655	3.380	6.633	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
3	-27.827	-27.074	-0.781	6.686	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
4	-21.058	-21.579	0.355	7.622	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
5	-13.912	-13.244	-0.929	6.415	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
6	-31.520	-33.812	-0.515	7.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
7	-26.268	-24.034	-2.078	4.899	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
8	-25.933	-25.928	0.238	7.264	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
9	-17.429	-17.214	-0.224	6.972	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
10	-34.738	-37.227	2.307	6.901	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
11	-19.943	-22.463	2.499	6.957	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
12	-17.385	-20.065	2.428	5.729	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
13	-18.138	-23.411	0.967	6.262	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
14	-27.574	-28.593	0.853	6.712	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
15	-24.816	-27.796	0.187	6.598	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
16	-12.422	-14.828	2.441	5.609	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
17	-15.621	-19.100	0.987	5.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
18	-12.453	-16.297	0.636	6.440	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
19	-22.521	-26.773	1.822	6.555	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
20	-18.694	-18.436	-0.702	8.493	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
21	-23.631	-26.103	2.400	7.063	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
22	-30.790	-32.754	1.632	7.203	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
23	-22.884	-23.720	0.573	6.528	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
24	-11.619	-14.714	3.091	6.633	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
25	-14.884	-16.588	0.107	8.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
26	-18.889	-24.186	5.081	6.761	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
27	-13.563	-14.872	0.454	7.039	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
28	-33.141	-35.320	1.919	6.918	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
29	-8.193	-13.359	2.171	6.667	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
30	-28.178	-27.517	-0.699	6.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
31	-21.749	-22.033	0.179	6.783	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
32	-31.505	-32.754	0.880	7.078	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
33	-16.133	-18.230	0.929	6.949	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
34	-24.727	-26.767	-0.371	7.121	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
35	-16.453	-16.709	-0.039	7.190	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
36	-23.781	-23.512	-0.073	6.104	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
37	-12.659	-16.656	0.572	7.317	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
38	-19.182	-23.337	4.095	7.363	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
39	-23.742	-23.925	0.275	7.300	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
40	-29.008	-29.413	-0.397	5.799	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
41	-22.757	-25.345	-0.317	6.787	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
42	-4.641	-12.990	5.597	7.323	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
43	-18.387	-19.105	0.366	6.659	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
44	-14.920	-16.120	1.536	6.438	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
45	-21.425	-22.448	0.784	7.077	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
46	-12.675	-17.491	0.811	6.396	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
47	-26.289	-29.359	0.237	7.263	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
48	-7.523	-11.950	4.031	5.505	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
49	-11.720	-14.542	0.126	6.613	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N32 makes too many bonds
50	-20.081	-20.261	0.421	6.884	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1lrh
Date:		Thu Nov 10 14:12:14 2011
***********************************************

Command line arguments:
-r 1lrh.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:HIS_27:HE2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1lrh_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
Size=3491 points; Vol=436.375 A^3; Min=(31.5,53.5,70.5); Max=(42,65,84.5); Center=(36.4841,58.4517,77.629); Extent=(10.5,11.5,14)

DOCKING SITE
Total volume 436.375 A^3
Cavity #1	Size=3491 points; Vol=436.375 A^3; Min=(31.5,53.5,70.5); Max=(42,65,84.5); Center=(36.4841,58.4517,77.629); Extent=(10.5,11.5,14)

Cav = 3491; total = 3491
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1lrh
Date:		Thu Nov 10 14:12:26 2011
***********************************************


Command line args:
 -i 1lrh_l.sd
 -r 1lrh.prm
 -p dock.prm
 -o 1lrh_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1lrh.prm
1lrh test protein

DOCKING SITE
Total volume 436.375 A^3
Cavity #1	Size=3491 points; Vol=436.375 A^3; Min=(31.5,53.5,70.5); Max=(42,65,84.5); Center=(36.4841,58.4517,77.629); Extent=(10.5,11.5,14)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:HIS_27:HE2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_180:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934346
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
1	-19.174	-12.044	-1.235	1.716	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
2	-17.197	-10.159	-1.142	4.485	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
3	-17.128	-10.018	-1.216	1.819	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
4	-14.063	-7.285	-0.882	4.352	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
5	-18.217	-11.232	-1.090	1.900	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
6	-17.286	-10.463	-0.929	1.814	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
7	-17.246	-10.396	-0.956	1.829	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
8	-18.680	-11.622	-1.163	1.784	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
9	-16.999	-9.922	-1.183	4.416	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
10	-16.849	-10.056	-0.897	4.644	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
11	-16.846	-9.731	-1.219	4.393	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
12	-16.727	-10.067	-0.764	4.657	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
13	-16.020	-8.920	-1.204	4.192	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
14	-18.469	-11.646	-0.931	1.565	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
15	-18.591	-11.569	-1.130	1.850	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
16	-16.136	-9.515	-0.725	4.250	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
17	-17.018	-9.980	-1.142	4.512	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
18	-17.051	-9.947	-1.210	4.434	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
19	-18.532	-11.474	-1.162	1.764	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
20	-14.140	-9.565	-1.100	4.294	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
21	-19.388	-12.886	-0.606	1.856	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
22	-18.712	-11.649	-1.167	1.788	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
23	-18.944	-11.878	-1.169	2.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
24	-18.445	-11.493	-1.057	1.702	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
25	-19.138	-12.002	-1.240	1.711	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
26	-18.619	-11.828	-0.899	1.764	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
27	-16.067	-9.309	-0.865	5.177	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
28	-18.679	-11.607	-1.177	1.791	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
29	-17.001	-9.911	-1.195	4.420	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
30	-19.175	-12.437	-0.842	2.080	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
31	-18.631	-11.978	-0.759	2.830	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
32	-16.818	-9.837	-1.085	4.459	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
33	-16.840	-9.704	-1.242	4.331	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
34	-16.856	-9.717	-1.243	4.330	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
35	-15.318	-8.396	-1.027	5.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
36	-17.018	-9.940	-1.185	4.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
37	-15.799	-8.716	-1.188	4.241	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
38	-17.215	-10.398	-0.921	1.684	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
39	-15.571	-8.500	-1.175	5.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
40	-18.684	-11.626	-1.161	1.789	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
41	-16.718	-10.075	-0.747	4.608	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
42	-20.255	-13.623	-0.736	1.687	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
43	-17.058	-10.384	-0.780	1.793	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
44	-19.482	-12.945	-0.642	1.845	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
45	-16.958	-9.908	-1.155	1.885	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
46	-17.110	-10.045	-1.170	4.423	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
47	-16.946	-9.875	-1.175	3.553	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
48	-17.198	-10.164	-1.137	4.480	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
49	-16.708	-10.008	-0.805	4.663	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O14 makes too few bonds
50	-16.390	-9.320	-1.177	4.161	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1m2z
Date:		Thu Nov 10 14:13:11 2011
***********************************************

Command line arguments:
-r 1m2z.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1m2z_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=5387 points; Vol=673.375 A^3; Min=(23.5,1.5,4.5); Max=(36.5,12,21); Center=(30.3014,7.09699,13.2579); Extent=(13,10.5,16.5)

DOCKING SITE
Total volume 673.375 A^3
Cavity #1	Size=5387 points; Vol=673.375 A^3; Min=(23.5,1.5,4.5); Max=(36.5,12,21); Center=(30.3014,7.09699,13.2579); Extent=(13,10.5,16.5)

Cav = 5387; total = 5387
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1m2z
Date:		Thu Nov 10 14:13:26 2011
***********************************************


Command line args:
 -i 1m2z_l.sd
 -r 1m2z.prm
 -p dock.prm
 -o 1m2z_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1m2z.prm
1m2z test protein

DOCKING SITE
Total volume 673.375 A^3
Cavity #1	Size=5387 points; Vol=673.375 A^3; Min=(23.5,1.5,4.5); Max=(36.5,12,21); Center=(30.3014,7.09699,13.2579); Extent=(13,10.5,16.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934406

END OF RUN
molv_	rms rms	rmc rmc
1	-33.717	-24.629	-7.560	0.931	0.000
2	-31.892	-24.487	-5.888	0.849	0.000
3	-35.885	-27.994	-6.367	0.560	0.000
4	-34.180	-27.410	-5.242	0.891	0.000
5	-35.447	-30.263	-3.702	1.107	0.000
6	-37.081	-27.886	-7.670	0.356	0.000
7	-34.534	-26.540	-6.469	0.922	0.000
8	-32.163	-24.498	-6.140	0.992	0.000
9	-34.412	-26.615	-6.438	1.024	0.000
10	-33.454	-25.793	-6.125	0.867	0.000
11	-34.710	-25.998	-7.202	0.899	0.000
12	-37.233	-29.479	-6.228	0.830	0.000
13	-32.947	-27.550	-5.897	1.258	0.000
14	-34.431	-26.794	-6.104	1.101	0.000
15	-33.375	-24.608	-7.239	0.955	0.000
16	-32.494	-23.885	-7.072	0.813	0.000
17	-31.896	-26.857	-5.131	1.178	0.000
18	-39.422	-30.718	-7.181	0.382	0.000
19	-35.956	-27.160	-7.262	0.842	0.000
20	-35.668	-30.131	-4.020	1.057	0.000
21	-33.717	-24.604	-7.578	0.910	0.000
22	-37.859	-31.054	-5.367	1.135	0.000
23	-25.445	-22.752	-7.288	0.720	0.000
24	-33.861	-29.025	-5.222	1.198	0.000
25	-34.520	-23.564	-9.423	0.867	0.000
26	-34.190	-27.296	-6.994	0.798	0.000
27	-33.651	-27.481	-6.433	0.811	0.000
28	-36.294	-27.314	-7.444	0.752	0.000
29	-37.123	-28.023	-7.573	0.700	0.000
30	-32.493	-32.092	-5.011	1.266	0.000
31	-31.625	-26.041	-4.079	1.073	0.000
32	-38.482	-30.250	-6.710	0.405	0.000
33	-27.210	-18.485	-8.817	6.863	0.000
34	-35.596	-28.446	-5.616	1.111	0.000
35	-33.101	-26.304	-5.275	0.963	0.000
36	-34.698	-27.358	-5.967	1.175	0.000
37	-34.942	-29.835	-5.237	0.489	0.000
38	-34.808	-29.690	-5.210	1.111	0.000
39	-35.694	-30.335	-5.599	0.573	0.000
40	-34.130	-27.226	-6.995	0.793	0.000
41	-35.905	-26.648	-7.737	0.976	0.000
42	-35.139	-27.780	-5.833	1.101	0.000
43	-34.245	-26.630	-6.172	1.048	0.000
44	-36.106	-27.520	-7.062	0.906	0.000
45	-37.119	-28.035	-7.558	0.692	0.000
46	-35.789	-28.243	-6.148	1.322	0.000
47	-38.384	-31.643	-7.029	0.567	0.000
48	-33.043	-24.997	-6.520	1.184	0.000
49	-31.145	-24.700	-7.181	0.642	0.000
50	-35.719	-27.309	-6.882	0.809	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1meh
Date:		Thu Nov 10 14:15:06 2011
***********************************************

Command line arguments:
-r 1meh.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1meh_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
Size=6446 points; Vol=805.75 A^3; Min=(48,50,12.5); Max=(63.5,63,24); Center=(55.2164,55.9231,18.2259); Extent=(15.5,13,11.5)

DOCKING SITE
Total volume 805.75 A^3
Cavity #1	Size=6446 points; Vol=805.75 A^3; Min=(48,50,12.5); Max=(63.5,63,24); Center=(55.2164,55.9231,18.2259); Extent=(15.5,13,11.5)

Cav = 6446; total = 6446
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1meh
Date:		Thu Nov 10 14:15:21 2011
***********************************************


Command line args:
 -i 1meh_l.sd
 -r 1meh.prm
 -p dock.prm
 -o 1meh_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1meh.prm
1meh test protein

DOCKING SITE
Total volume 805.75 A^3
Cavity #1	Size=6446 points; Vol=805.75 A^3; Min=(48,50,12.5); Max=(63.5,63,24); Center=(55.2164,55.9231,18.2259); Extent=(15.5,13,11.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934521
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
1	-24.157	-11.899	-0.951	5.820	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
2	-33.584	-22.171	1.383	5.624	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
3	-26.317	-12.032	-1.469	5.387	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
4	-27.034	-13.387	-2.185	5.546	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
5	-27.941	-13.563	-1.589	5.320	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
6	-29.390	-14.571	-1.863	5.425	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
7	-29.675	-16.674	-0.422	5.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
8	-23.814	-11.821	-0.217	4.612	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
9	-32.127	-16.780	-2.833	5.248	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
10	-36.842	-20.881	-3.088	5.500	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
11	-27.613	-17.419	0.486	5.409	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
12	-31.449	-17.519	-0.953	5.963	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
13	-25.857	-13.366	-0.690	5.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
14	-25.966	-10.193	-2.649	6.225	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
15	-31.415	-15.864	-2.524	5.466	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
16	-25.624	-12.692	0.441	5.302	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
17	-32.253	-17.312	-2.032	5.526	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
18	-25.366	-10.704	-1.555	4.354	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
19	-32.154	-17.963	-1.550	5.658	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
20	-28.444	-14.822	-2.233	5.944	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
21	-27.042	-14.221	-2.718	5.496	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
22	-30.996	-16.478	-1.554	5.436	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
23	-29.282	-14.655	-1.710	5.184	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
24	-30.406	-16.041	-1.258	5.826	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
25	-25.158	-13.062	-2.307	5.449	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
26	-26.244	-13.225	-1.761	5.694	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
27	-30.799	-17.481	-0.474	5.351	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
28	-28.069	-12.510	-2.492	5.016	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
29	-28.697	-15.796	-1.186	5.792	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
30	-30.936	-14.769	-2.961	5.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
31	-31.398	-18.257	-0.470	5.599	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
32	-27.058	-11.116	-2.602	5.685	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
33	-26.157	-12.914	-1.503	5.541	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
34	-28.288	-13.590	-1.483	5.630	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
35	-21.420	-6.579	-1.895	6.225	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
36	-24.717	-11.351	-0.268	6.028	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
37	-27.919	-14.351	-2.361	5.721	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
38	-28.023	-13.346	-1.424	5.642	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
39	-27.619	-14.592	-1.605	5.657	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
40	-24.434	-12.183	-2.496	5.785	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
41	-28.862	-15.758	0.137	5.617	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
42	-26.712	-13.825	-1.521	5.513	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
43	-24.077	-10.820	-1.999	5.758	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
44	-35.484	-20.363	-2.178	5.635	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
45	-27.140	-13.600	-0.199	5.593	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
46	-27.080	-14.246	-1.529	5.594	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
47	-23.744	-11.855	-0.664	6.016	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
48	-28.381	-12.605	-3.071	5.858	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
49	-24.429	-10.735	-1.814	5.931	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
50	-29.278	-17.564	-0.656	5.519	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1mmv
Date:		Thu Nov 10 14:19:18 2011
***********************************************

Command line arguments:
-r 1mmv.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_900:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_1750:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_2750:FE

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1mmv_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O5 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N20 makes too many bonds
Size=3741 points; Vol=467.625 A^3; Min=(7.5,-6,52.5); Max=(22,5,64.5); Center=(14.5533,0.177092,58.6351); Extent=(14.5,11,12)

DOCKING SITE
Total volume 467.625 A^3
Cavity #1	Size=3741 points; Vol=467.625 A^3; Min=(7.5,-6,52.5); Max=(22,5,64.5); Center=(14.5533,0.177092,58.6351); Extent=(14.5,11,12)

Cav = 3741; total = 3741
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1mmv
Date:		Thu Nov 10 14:19:35 2011
***********************************************


Command line args:
 -i 1mmv_l.sd
 -r 1mmv.prm
 -p dock.prm
 -o 1mmv_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1mmv.prm
1mmv test protein

DOCKING SITE
Total volume 467.625 A^3
Cavity #1	Size=3741 points; Vol=467.625 A^3; Min=(7.5,-6,52.5); Max=(22,5,64.5); Center=(14.5533,0.177092,58.6351); Extent=(14.5,11,12)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_900:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_1750:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_2750:FE

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O5 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N20 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934775
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O5 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N20 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O5 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N20 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
1	-23.704	-16.057	-2.776	6.792	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
2	-28.781	-19.735	-4.954	6.740	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
3	-31.149	-25.018	-3.244	1.847	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
4	-27.150	-18.042	-5.156	6.882	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
5	-19.297	-12.216	-2.694	2.649	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
6	-28.446	-17.177	-6.638	6.427	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
7	-29.924	-24.334	-0.931	1.660	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
8	-25.425	-15.436	-4.053	2.681	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
9	-25.988	-17.681	-2.257	6.326	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
10	-29.446	-20.084	-4.712	7.123	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
11	-22.758	-14.308	-3.784	6.863	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
12	-29.946	-24.193	-1.168	1.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
13	-21.961	-16.034	-1.661	6.257	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
14	-31.052	-22.403	-4.669	5.916	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
15	-28.611	-24.525	-0.319	1.156	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
16	-24.438	-14.419	-4.015	7.013	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
17	-25.691	-18.876	-2.782	2.872	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
18	-37.673	-27.608	-4.338	1.094	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
19	-30.312	-23.202	-5.223	2.065	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
20	-34.337	-23.758	-4.795	2.064	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
21	-27.174	-18.782	-3.696	1.009	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
22	-34.599	-22.063	-7.901	6.275	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
23	-23.764	-16.955	-2.289	2.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
24	-26.001	-21.354	0.004	6.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
25	-26.199	-20.130	-4.171	1.729	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
26	-26.871	-16.570	-4.860	2.279	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
27	-32.041	-23.184	-4.155	1.946	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
28	-31.787	-22.147	-3.982	1.646	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
29	-11.967	-20.705	-1.274	1.677	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
30	-28.675	-22.185	-4.887	2.212	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
31	-22.462	-12.154	-4.322	6.454	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
32	-22.542	-11.893	-4.832	6.864	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
33	-27.631	-20.545	-4.030	7.203	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
34	-31.264	-21.645	-4.886	1.660	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
35	-24.383	-12.505	-5.818	6.302	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
36	-23.485	-15.640	-4.489	7.060	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
37	-25.625	-16.602	-4.511	2.061	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
38	-16.989	-19.647	-5.611	6.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
39	-22.870	-16.045	-2.519	3.004	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
40	-31.968	-22.962	-4.301	1.877	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
41	-31.267	-20.736	-5.082	1.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
42	-23.477	-17.145	-4.388	6.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
43	-25.710	-16.083	-4.919	6.260	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
44	-26.037	-17.654	-3.781	1.172	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
45	-28.792	-18.825	-5.654	3.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
46	-20.669	-13.907	-2.441	2.550	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
47	-14.949	-19.275	-5.304	1.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
48	-26.120	-17.866	-3.542	6.748	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
49	-25.458	-19.124	-1.524	1.965	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O4 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N13 makes too many bonds
50	-30.104	-19.753	-4.421	6.995	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1mzc
Date:		Thu Nov 10 14:22:23 2011
***********************************************

Command line arguments:
-r 1mzc.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1mzc_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N56 makes too many bonds
Size=8931 points; Vol=1116.38 A^3; Min=(10,127.5,-11.5); Max=(24.5,140.5,7); Center=(17.4208,134.621,-2.62361); Extent=(14.5,13,18.5)

DOCKING SITE
Total volume 1116.38 A^3
Cavity #1	Size=8931 points; Vol=1116.38 A^3; Min=(10,127.5,-11.5); Max=(24.5,140.5,7); Center=(17.4208,134.621,-2.62361); Extent=(14.5,13,18.5)

Cav = 8931; total = 8931
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1mzc
Date:		Thu Nov 10 14:22:52 2011
***********************************************


Command line args:
 -i 1mzc_l.sd
 -r 1mzc.prm
 -p dock.prm
 -o 1mzc_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1mzc.prm
1mzc test protein

DOCKING SITE
Total volume 1116.38 A^3
Cavity #1	Size=8931 points; Vol=1116.38 A^3; Min=(10,127.5,-11.5); Max=(24.5,140.5,7); Center=(17.4208,134.621,-2.62361); Extent=(14.5,13,18.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N37 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934973
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N37 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N56 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
1	-27.243	-13.664	-7.539	7.304	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
2	-31.900	-13.450	-9.647	4.480	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
3	-31.279	-12.403	-8.967	5.172	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
4	-23.708	-10.410	-8.520	7.511	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
5	-32.598	-17.441	-8.800	5.259	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
6	-29.792	-16.234	-8.371	4.266	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
7	-31.585	-14.028	-7.689	4.660	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
8	-30.448	-11.644	-10.850	7.426	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
9	-36.109	-23.336	-6.941	7.390	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
10	-30.265	-12.136	-8.995	7.231	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
11	-36.741	-16.727	-10.033	7.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
12	-31.630	-14.480	-9.047	5.284	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
13	-34.583	-16.748	-9.568	7.342	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
14	-30.891	-11.288	-11.035	4.574	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
15	-29.418	-15.679	-7.617	5.024	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
16	-33.324	-14.749	-10.350	5.158	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
17	-37.742	-20.384	-9.070	7.415	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
18	-31.482	-16.924	-6.702	7.420	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
19	-30.499	-15.113	-8.921	5.255	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
20	-31.602	-18.051	-5.852	5.119	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
21	-28.616	-13.782	-7.071	7.402	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
22	-32.313	-17.970	-7.549	5.126	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
23	-42.373	-27.067	-5.945	7.179	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
24	-31.261	-12.088	-8.962	5.082	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
25	-36.735	-18.832	-9.926	4.958	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
26	-34.754	-17.949	-8.296	7.888	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
27	-27.543	-19.701	-4.554	6.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
28	-36.958	-18.830	-8.228	7.380	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
29	-27.547	-14.716	-4.922	7.712	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
30	-27.900	-13.788	-7.346	6.848	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
31	-30.365	-16.178	-5.235	4.688	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
32	-35.819	-18.282	-8.295	4.686	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
33	-27.863	-8.925	-11.389	7.016	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
34	-31.018	-12.094	-8.961	7.026	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
35	-25.201	-6.877	-10.175	7.207	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
36	-31.290	-13.648	-8.281	7.378	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
37	-27.480	-15.746	-6.851	7.322	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
38	-36.187	-20.778	-5.988	7.094	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
39	-30.560	-14.774	-8.880	5.102	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
40	-33.593	-13.935	-9.940	5.272	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
41	-32.535	-19.040	-8.171	4.583	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
42	-35.927	-19.805	-8.475	7.442	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
43	-25.769	-14.232	-7.192	7.347	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
44	-41.940	-26.519	-6.566	7.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
45	-29.849	-22.300	-6.026	7.349	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
46	-30.555	-17.626	-5.304	4.832	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
47	-28.970	-19.851	-0.979	6.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
48	-28.292	-16.020	-4.198	4.775	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
49	-26.925	-14.926	-2.476	4.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N23 makes too many bonds
50	-33.440	-15.082	-10.176	5.139	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n1m
Date:		Thu Nov 10 14:14:31 2011
***********************************************

Command line arguments:
-r 1n1m.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1n1m_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
Size=3687 points; Vol=460.875 A^3; Min=(74,70,94); Max=(88,80.5,103); Center=(80.3602,74.971,98.374); Extent=(14,10.5,9)

DOCKING SITE
Total volume 460.875 A^3
Cavity #1	Size=3687 points; Vol=460.875 A^3; Min=(74,70,94); Max=(88,80.5,103); Center=(80.3602,74.971,98.374); Extent=(14,10.5,9)

Cav = 3687; total = 3687
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n1m
Date:		Thu Nov 10 14:15:29 2011
***********************************************


Command line args:
 -i 1n1m_l.sd
 -r 1n1m.prm
 -p dock.prm
 -o 1n1m_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1n1m.prm
1n1m test protein

DOCKING SITE
Total volume 460.875 A^3
Cavity #1	Size=3687 points; Vol=460.875 A^3; Min=(74,70,94); Max=(88,80.5,103); Center=(80.3602,74.971,98.374); Extent=(14,10.5,9)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934529
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
1	-12.960	-12.285	0.548	2.919	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
2	-22.068	-20.139	-0.672	3.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
3	-21.786	-19.973	-0.593	3.103	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
4	-22.083	-20.253	-0.654	3.111	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
5	-22.059	-20.273	-0.634	3.116	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
6	-17.671	-16.048	-0.617	3.097	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
7	-13.714	-12.485	0.070	4.325	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
8	-12.477	-11.619	0.595	3.139	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
9	-19.421	-18.629	0.452	3.104	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
10	-21.549	-19.846	-0.356	2.989	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
11	-18.967	-17.582	-0.281	3.114	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
12	-21.807	-20.256	-0.629	3.109	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
13	-21.910	-19.945	-0.638	3.108	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
14	-21.697	-20.265	-0.495	2.870	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
15	-14.948	-13.181	-0.632	3.274	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
16	-14.501	-14.505	1.541	3.286	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
17	-21.758	-20.117	-0.457	2.867	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
18	-16.892	-15.187	-0.129	2.832	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
19	-22.050	-20.122	-0.649	3.107	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
20	-21.929	-19.939	-0.638	3.108	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
21	-21.754	-20.088	-0.646	3.116	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
22	-21.790	-20.281	-0.505	2.865	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
23	-21.897	-20.274	-0.514	2.869	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
24	-22.095	-20.170	-0.648	3.105	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
25	-10.174	-8.769	-0.121	3.385	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
26	-22.083	-20.252	-0.661	3.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
27	-17.207	-16.518	0.809	2.844	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
28	-22.114	-20.221	-0.541	2.867	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
29	-22.075	-20.220	-0.482	2.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
30	-21.794	-19.975	-0.600	3.105	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
31	-21.921	-19.935	-0.647	3.104	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
32	-21.831	-19.936	-0.600	3.106	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
33	-21.717	-20.086	-0.455	2.872	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
34	-22.145	-20.297	-0.494	2.869	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
35	-21.680	-20.056	-0.353	2.988	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
36	-21.788	-20.102	-0.315	2.870	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
37	-22.002	-20.232	-0.417	2.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
38	-12.992	-12.378	0.082	3.033	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
39	-21.932	-20.101	-0.606	3.115	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
40	-21.810	-20.258	-0.541	2.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
41	-19.579	-19.067	0.440	3.101	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
42	-21.917	-20.265	-0.540	2.868	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
43	-21.707	-20.111	-0.462	2.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
44	-21.924	-19.917	-0.664	3.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
45	-22.006	-20.255	-0.488	2.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
46	-21.476	-20.101	-0.347	2.986	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
47	-21.839	-19.959	-0.628	3.111	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
48	-21.966	-20.064	-0.638	3.112	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
49	-21.930	-20.166	-0.503	2.869	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
50	-21.860	-20.135	-0.455	2.867	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n2j
Date:		Thu Nov 10 14:17:57 2011
***********************************************

Command line arguments:
-r 1n2j.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1n2j_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
Size=3125 points; Vol=390.625 A^3; Min=(28,29.5,41); Max=(37.5,39,53); Center=(32.5811,34.0499,46.5776); Extent=(9.5,9.5,12)

DOCKING SITE
Total volume 390.625 A^3
Cavity #1	Size=3125 points; Vol=390.625 A^3; Min=(28,29.5,41); Max=(37.5,39,53); Center=(32.5811,34.0499,46.5776); Extent=(9.5,9.5,12)

Cav = 3125; total = 3125
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n2j
Date:		Thu Nov 10 14:18:05 2011
***********************************************


Command line args:
 -i 1n2j_l.sd
 -r 1n2j.prm
 -p dock.prm
 -o 1n2j_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1n2j.prm
1n2j test protein

DOCKING SITE
Total volume 390.625 A^3
Cavity #1	Size=3125 points; Vol=390.625 A^3; Min=(28,29.5,41); Max=(37.5,39,53); Center=(32.5811,34.0499,46.5776); Extent=(9.5,9.5,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934685
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
1	-10.222	-6.827	-3.663	1.075	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
2	-11.059	-7.134	-4.511	2.376	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
3	-12.137	-8.462	-4.222	1.670	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
4	-12.466	-8.742	-4.272	1.671	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
5	-4.423	-5.814	0.802	2.528	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
6	-10.956	-6.002	-5.501	2.176	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
7	-8.488	-4.841	-4.215	4.884	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
8	-12.383	-10.924	-1.726	2.233	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
9	-10.531	-6.943	-3.854	1.927	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
10	-11.364	-9.591	-2.320	2.468	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
11	-11.111	-8.135	-3.243	2.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
12	-12.049	-10.535	-1.784	2.219	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
13	-10.272	-7.482	-3.337	3.016	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
14	-10.388	-5.373	-5.283	2.288	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
15	-12.865	-9.199	-3.948	2.750	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
16	-12.117	-10.550	-2.116	2.298	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
17	-11.227	-7.128	-4.367	2.772	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
18	-5.585	-3.209	-2.925	3.208	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
19	-8.341	-3.019	-5.894	3.039	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
20	-12.264	-8.260	-4.273	1.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
21	-11.813	-7.933	-4.148	2.073	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
22	-9.061	-5.611	-3.998	2.878	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
23	-11.536	-7.853	-3.950	3.745	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
24	-10.683	-6.386	-4.564	2.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
25	-10.868	-8.423	-2.712	3.022	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
26	-10.322	-7.105	-3.784	2.222	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
27	-12.150	-11.054	-1.643	2.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
28	-10.387	-6.399	-4.261	2.189	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
29	-9.410	-7.509	-2.736	4.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
30	-8.979	-5.701	-3.825	3.133	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
31	-8.867	-4.822	-4.312	4.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
32	-14.514	-11.301	-3.481	0.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
33	-12.080	-8.477	-4.150	1.402	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
34	-9.994	-7.051	-3.523	1.454	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
35	-10.285	-6.609	-4.223	0.783	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
36	-12.201	-8.363	-4.386	2.598	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
37	-12.481	-6.317	-6.431	2.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
38	-13.784	-8.115	-5.939	2.472	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
39	-9.041	-5.268	-4.320	3.626	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
40	-10.045	-6.392	-3.922	2.230	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
41	-7.954	-5.760	-2.463	2.841	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
42	-12.598	-9.134	-4.011	2.740	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
43	-10.704	-5.650	-5.321	2.426	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
44	-8.176	-4.750	-3.694	3.248	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
45	-9.748	-6.631	-3.664	3.261	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
46	-11.070	-7.246	-4.093	2.278	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
47	-11.524	-8.111	-3.964	1.765	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
48	-11.649	-9.389	-2.808	2.365	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
49	-11.772	-7.848	-4.191	2.634	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
50	-12.437	-8.722	-3.983	1.041	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n2v
Date:		Thu Nov 10 14:19:09 2011
***********************************************

Command line arguments:
-r 1n2v.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_400:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1n2v_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4317 points; Vol=539.625 A^3; Min=(10,13,11.5); Max=(21.5,23,27); Center=(15.551,17.7311,19.1732); Extent=(11.5,10,15.5)

DOCKING SITE
Total volume 539.625 A^3
Cavity #1	Size=4317 points; Vol=539.625 A^3; Min=(10,13,11.5); Max=(21.5,23,27); Center=(15.551,17.7311,19.1732); Extent=(11.5,10,15.5)

Cav = 4317; total = 4317
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n2v
Date:		Thu Nov 10 14:19:19 2011
***********************************************


Command line args:
 -i 1n2v_l.sd
 -r 1n2v.prm
 -p dock.prm
 -o 1n2v_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1n2v.prm
1n2v test protein

DOCKING SITE
Total volume 539.625 A^3
Cavity #1	Size=4317 points; Vol=539.625 A^3; Min=(10,13,11.5); Max=(21.5,23,27); Center=(15.551,17.7311,19.1732); Extent=(11.5,10,15.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_400:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934759

END OF RUN
molv_	rms rms	rmc rmc
1	-22.575	-22.865	-0.696	5.143	0.000
2	-20.371	-20.740	-1.321	4.932	0.000
3	-21.076	-23.300	-0.535	4.924	0.000
4	-19.974	-20.908	-0.763	4.938	0.000
5	-20.386	-20.962	-1.109	5.134	0.000
6	-20.219	-20.058	-1.144	4.947	0.000
7	-23.149	-23.527	-1.312	5.170	0.000
8	-20.273	-22.453	-0.708	5.123	0.000
9	-19.404	-20.079	-1.267	5.293	0.000
10	-18.696	-20.305	-0.076	4.887	0.000
11	-22.073	-23.012	-1.361	5.116	0.000
12	-21.832	-22.677	-0.840	5.396	0.000
13	-23.985	-23.649	-1.329	5.153	0.000
14	-17.694	-19.068	-1.289	5.850	0.000
15	-23.561	-24.125	-0.428	4.945	0.000
16	-19.269	-20.820	-1.067	4.950	0.000
17	-19.069	-18.836	-1.223	5.322	0.000
18	-16.966	-16.494	-1.471	5.538	0.000
19	-22.645	-23.527	-0.801	5.142	0.000
20	-23.959	-23.632	-1.333	5.153	0.000
21	-23.860	-23.798	-1.046	4.842	0.000
22	-21.490	-23.423	0.949	4.851	0.000
23	-22.619	-22.925	-1.413	5.013	0.000
24	-21.980	-21.882	-1.096	5.309	0.000
25	-23.218	-22.857	-1.363	5.030	0.000
26	-19.986	-20.158	-0.810	5.138	0.000
27	-22.801	-23.523	-0.979	5.202	0.000
28	-23.959	-23.636	-1.336	5.148	0.000
29	-21.749	-23.283	-0.553	4.932	0.000
30	-18.936	-19.650	-0.987	5.412	0.000
31	-23.996	-23.661	-1.323	5.155	0.000
32	-24.262	-24.803	-0.454	5.076	0.000
33	-23.990	-23.627	-1.347	5.167	0.000
34	-23.987	-23.657	-1.337	5.153	0.000
35	-23.845	-23.906	-0.932	4.847	0.000
36	-19.020	-18.689	-1.320	5.456	0.000
37	-23.613	-24.164	-0.432	4.947	0.000
38	-22.568	-22.921	-1.355	5.051	0.000
39	-22.589	-22.830	-0.746	5.467	0.000
40	-21.655	-22.988	-0.351	5.406	0.000
41	-16.975	-20.010	1.041	4.950	0.000
42	-22.421	-22.545	-0.861	5.440	0.000
43	-22.639	-22.877	-0.748	5.411	0.000
44	-23.219	-23.428	-0.796	5.149	0.000
45	-23.450	-23.546	-0.900	5.209	0.000
46	-21.822	-23.360	-0.581	4.920	0.000
47	-20.200	-23.384	-0.801	5.136	0.000
48	-21.987	-22.912	-0.759	5.159	0.000
49	-20.774	-20.602	-1.153	5.128	0.000
50	-22.535	-22.786	-0.731	5.168	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n46
Date:		Thu Nov 10 14:20:26 2011
***********************************************

Command line arguments:
-r 1n46.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1n46_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
Size=5207 points; Vol=650.875 A^3; Min=(14,-2,-5); Max=(28.5,15,10.5); Center=(21.2027,7.17246,2.47071); Extent=(14.5,17,15.5)

DOCKING SITE
Total volume 650.875 A^3
Cavity #1	Size=5207 points; Vol=650.875 A^3; Min=(14,-2,-5); Max=(28.5,15,10.5); Center=(21.2027,7.17246,2.47071); Extent=(14.5,17,15.5)

Cav = 5207; total = 5207
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1n46
Date:		Thu Nov 10 14:20:42 2011
***********************************************


Command line args:
 -i 1n46_l.sd
 -r 1n46.prm
 -p dock.prm
 -o 1n46_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1n46.prm
1n46 test protein

DOCKING SITE
Total volume 650.875 A^3
Cavity #1	Size=5207 points; Vol=650.875 A^3; Min=(14,-2,-5); Max=(28.5,15,10.5); Center=(21.2027,7.17246,2.47071); Extent=(14.5,17,15.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934842
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
1	-36.559	-32.674	0.678	0.491	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
2	-9.481	-9.037	-0.875	1.608	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
3	-32.474	-33.598	1.065	1.700	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
4	-39.125	-32.900	-1.662	0.420	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
5	-36.901	-33.355	0.991	0.391	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
6	-34.685	-30.203	0.062	0.934	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
7	-29.994	-30.613	0.194	1.898	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
8	-25.470	-22.028	1.122	2.139	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
9	-34.831	-30.430	0.141	1.902	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
10	-34.411	-30.194	0.325	0.892	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
11	-31.552	-33.754	2.113	1.754	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
12	-18.499	-13.305	-0.651	8.877	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
13	-39.273	-32.941	-1.768	0.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
14	-23.518	-26.589	2.646	0.933	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
15	-39.211	-33.063	-1.603	0.394	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
16	-35.416	-32.039	1.121	0.501	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
17	-34.701	-32.846	-1.913	0.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
18	7.527	6.942	0.025	2.539	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
19	-35.477	-32.560	1.626	0.417	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
20	-19.030	-18.726	4.258	1.993	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
21	-34.219	-32.836	-1.425	1.730	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
22	-36.086	-32.312	0.789	1.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
23	-39.214	-32.955	-1.720	0.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
24	-32.908	-32.868	-0.471	0.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
25	-35.915	-32.223	0.853	0.475	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
26	-37.562	-32.675	-0.324	1.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
27	-25.187	-21.977	1.325	1.396	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
28	-33.721	-33.089	-0.667	1.721	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
29	-32.177	-29.420	1.778	1.934	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
30	-31.557	-32.201	0.588	1.752	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
31	-39.138	-32.844	-1.730	0.410	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
32	-31.336	-29.787	2.976	0.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
33	-34.385	-31.315	1.468	0.478	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
34	-38.642	-33.042	-1.059	1.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
35	-38.781	-32.995	-1.246	1.713	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
36	-15.067	-12.561	2.034	2.175	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
37	-35.692	-30.345	-0.783	0.957	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
38	-36.466	-32.046	0.109	1.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
39	-25.648	-22.293	1.189	2.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
40	-38.442	-32.008	-1.870	0.565	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
41	-37.843	-32.942	-0.337	0.533	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
42	-16.791	-11.400	-0.831	2.290	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
43	-16.873	-12.126	-0.183	1.507	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
44	-34.985	-30.461	0.040	1.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
45	-39.271	-32.978	-1.753	0.416	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
46	-35.731	-30.375	-0.792	0.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
47	-29.466	-30.194	0.304	0.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
48	-38.046	-32.300	-1.207	1.733	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
49	-35.824	-30.432	-0.856	0.907	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N3 makes too few bonds
50	-35.931	-33.197	1.811	0.421	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1nav
Date:		Thu Nov 10 14:22:23 2011
***********************************************

Command line arguments:
-r 1nav.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1nav_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
Size=5182 points; Vol=647.75 A^3; Min=(39,9.5,14.5); Max=(56,26,25.5); Center=(47.7824,17.9421,19.2706); Extent=(17,16.5,11)

DOCKING SITE
Total volume 647.75 A^3
Cavity #1	Size=5182 points; Vol=647.75 A^3; Min=(39,9.5,14.5); Max=(56,26,25.5); Center=(47.7824,17.9421,19.2706); Extent=(17,16.5,11)

Cav = 5182; total = 5182
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1nav
Date:		Thu Nov 10 14:22:36 2011
***********************************************


Command line args:
 -i 1nav_l.sd
 -r 1nav.prm
 -p dock.prm
 -o 1nav_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1nav.prm
1nav test protein

DOCKING SITE
Total volume 647.75 A^3
Cavity #1	Size=5182 points; Vol=647.75 A^3; Min=(39,9.5,14.5); Max=(56,26,25.5); Center=(47.7824,17.9421,19.2706); Extent=(17,16.5,11)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320934956
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
1	-31.038	-25.137	-0.098	2.060	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
2	-32.293	-24.687	-0.608	0.810	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
3	-31.494	-25.910	0.222	0.860	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
4	-30.965	-24.835	-0.334	2.023	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
5	-25.369	-25.552	-0.033	0.815	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
6	-32.043	-24.518	-0.530	0.688	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
7	-23.533	-20.754	3.027	1.274	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
8	-22.552	-21.474	-0.112	0.821	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
9	-26.596	-23.633	2.843	8.798	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
10	-28.123	-24.828	0.005	1.996	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
11	-31.372	-25.632	0.070	2.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
12	-32.491	-24.929	-0.563	0.690	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
13	-32.722	-25.623	-0.102	0.801	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
14	-28.699	-23.714	0.827	1.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
15	-25.189	-21.291	0.575	2.064	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
16	-29.052	-22.900	0.847	8.754	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
17	-32.775	-25.705	-0.075	0.706	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
18	-19.855	-17.502	0.025	2.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
19	-26.777	-21.052	0.071	0.828	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
20	-32.420	-25.185	-0.236	2.030	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
21	-25.527	-20.097	0.382	2.072	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
22	-30.066	-25.009	-0.572	0.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
23	-25.036	-20.261	-0.289	0.977	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
24	-22.351	-17.090	1.739	8.639	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
25	-30.191	-23.487	0.284	2.101	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
26	-29.207	-23.457	0.065	2.077	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
27	-32.684	-26.179	0.469	0.895	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
28	-30.968	-24.761	-0.406	2.035	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
29	-31.266	-24.838	-0.621	0.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
30	-31.993	-24.558	-0.448	0.682	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
31	-28.611	-24.825	-0.488	0.888	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
32	-26.275	-23.432	0.455	2.205	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
33	-31.351	-24.967	-0.577	0.905	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
34	-32.091	-24.790	-0.310	2.068	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
35	-23.085	-20.588	0.804	9.054	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
36	-32.814	-25.221	-0.594	0.822	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
37	-25.433	-21.282	0.336	2.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
38	-31.378	-25.327	-0.256	0.701	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
39	-25.234	-19.457	0.038	1.974	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
40	-21.135	-16.872	1.541	8.424	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
41	-29.312	-23.805	0.305	1.031	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
42	-29.253	-23.966	0.517	8.883	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
43	-24.692	-23.151	-0.357	2.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
44	-18.218	-20.530	2.096	8.908	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
45	-31.436	-24.265	-0.177	1.153	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
46	-30.217	-23.052	-0.169	2.030	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
47	-30.232	-23.831	0.587	8.893	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
48	-29.992	-24.337	0.139	2.219	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
49	-29.553	-23.213	-0.531	0.734	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
50	-29.867	-24.812	-0.573	0.611	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1of1
Date:		Thu Nov 10 14:24:28 2011
***********************************************

Command line arguments:
-r 1of1.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1of1_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=3791 points; Vol=473.875 A^3; Min=(13,14.5,5); Max=(26,29.5,14); Center=(19.3671,21.8624,9.45872); Extent=(13,15,9)

DOCKING SITE
Total volume 473.875 A^3
Cavity #1	Size=3791 points; Vol=473.875 A^3; Min=(13,14.5,5); Max=(26,29.5,14); Center=(19.3671,21.8624,9.45872); Extent=(13,15,9)

Cav = 3791; total = 3791
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1of1
Date:		Thu Nov 10 14:24:39 2011
***********************************************


Command line args:
 -i 1of1_l.sd
 -r 1of1.prm
 -p dock.prm
 -o 1of1_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1of1.prm
1of1 test protein

DOCKING SITE
Total volume 473.875 A^3
Cavity #1	Size=3791 points; Vol=473.875 A^3; Min=(13,14.5,5); Max=(26,29.5,14); Center=(19.3671,21.8624,9.45872); Extent=(13,15,9)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935080

END OF RUN
molv_	rms rms	rmc rmc
1	-35.068	-27.316	-0.420	0.557	0.000
2	-24.946	-17.857	0.190	3.525	0.000
3	-34.534	-27.475	0.175	0.436	0.000
4	-33.183	-25.791	-0.037	0.500	0.000
5	-36.803	-29.879	0.355	0.450	0.000
6	-26.173	-19.549	0.708	0.634	0.000
7	-34.489	-27.458	0.121	0.450	0.000
8	-24.881	-18.151	0.313	3.576	0.000
9	-35.325	-27.317	-0.679	0.283	0.000
10	-36.842	-30.012	0.484	0.425	0.000
11	-12.946	-5.805	0.176	5.727	0.000
12	-20.465	-13.178	-0.031	3.137	0.000
13	8.208	16.954	-1.390	3.970	0.000
14	-26.791	-17.698	-1.743	2.647	0.000
15	-34.033	-26.830	0.050	0.487	0.000
16	-34.023	-26.800	-0.029	0.500	0.000
17	4.867	6.418	1.515	4.989	0.000
18	-31.910	-24.281	-0.283	0.393	0.000
19	-8.102	-2.014	1.193	5.617	0.000
20	-31.124	-23.461	-0.362	0.586	0.000
21	-35.197	-27.433	-0.426	0.455	0.000
22	-25.275	-18.513	-1.039	2.591	0.000
23	-31.683	-24.013	-0.334	0.688	0.000
24	-31.707	-24.022	-0.326	0.665	0.000
25	-33.163	-25.779	-0.050	0.513	0.000
26	-7.295	-1.756	1.648	5.586	0.000
27	-33.149	-25.764	-0.045	0.519	0.000
28	-22.689	-15.638	0.209	3.132	0.000
29	-26.949	-22.895	3.131	3.540	0.000
30	-23.980	-18.471	1.411	3.490	0.000
31	-24.776	-19.114	1.683	2.351	0.000
32	-33.589	-26.646	0.370	0.562	0.000
33	-35.172	-27.461	-0.370	0.436	0.000
34	-35.238	-29.108	0.832	0.378	0.000
35	-35.173	-27.444	-0.392	0.446	0.000
36	-16.132	-10.148	1.344	3.759	0.000
37	-27.286	-19.031	-0.948	2.590	0.000
38	-35.258	-27.386	-0.613	0.331	0.000
39	-13.664	-11.326	0.591	3.780	0.000
40	-10.346	-3.079	-0.073	5.569	0.000
41	-30.475	-24.097	0.954	0.599	0.000
42	-32.335	-24.652	-0.345	0.518	0.000
43	-27.402	-19.934	-0.172	3.576	0.000
44	32.483	32.381	6.597	4.238	0.000
45	-35.379	-27.517	-0.531	0.312	0.000
46	-34.741	-26.855	-0.543	0.509	0.000
47	-35.117	-27.325	-0.441	0.564	0.000
48	-32.572	-26.386	-0.020	0.444	0.000
49	-36.852	-29.867	0.322	0.447	0.000
50	-15.733	-9.944	1.320	3.751	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1of6
Date:		Thu Nov 10 14:26:39 2011
***********************************************

Command line arguments:
-r 1of6.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_253:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_253:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_287:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_287:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_329:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_329:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_82:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_82:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_93:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_93:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_114:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_114:HB2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1370:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1368:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1368:MN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1of6_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
Size=2715 points; Vol=339.375 A^3; Min=(27.5,-9,44.5); Max=(36,4.5,55); Center=(31.4902,-1.31215,49.6348); Extent=(8.5,13.5,10.5)

DOCKING SITE
Total volume 339.375 A^3
Cavity #1	Size=2715 points; Vol=339.375 A^3; Min=(27.5,-9,44.5); Max=(36,4.5,55); Center=(31.4902,-1.31215,49.6348); Extent=(8.5,13.5,10.5)

Cav = 2715; total = 2715
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1of6
Date:		Thu Nov 10 14:29:05 2011
***********************************************


Command line args:
 -i 1of6_l.sd
 -r 1of6.prm
 -p dock.prm
 -o 1of6_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1of6.prm
1of6 test protein

DOCKING SITE
Total volume 339.375 A^3
Cavity #1	Size=2715 points; Vol=339.375 A^3; Min=(27.5,-9,44.5); Max=(36,4.5,55); Center=(31.4902,-1.31215,49.6348); Extent=(8.5,13.5,10.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_253:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_253:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_287:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_287:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_329:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_329:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_82:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_82:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_93:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_93:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_114:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_114:HB2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1370:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1369:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1368:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_1368:MN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935345
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
1	-32.427	-23.788	-0.315	1.322	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
2	-43.568	-33.683	-1.772	1.009	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
3	-38.390	-29.814	-0.242	1.094	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
4	-39.609	-30.879	-0.386	1.558	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
5	-33.947	-27.326	1.667	1.511	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
6	-40.982	-31.659	-1.023	1.659	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
7	-39.764	-30.795	-0.611	1.421	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
8	-38.588	-29.184	-1.079	0.955	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
9	-40.021	-31.270	-0.935	1.621	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
10	-37.614	-33.024	-0.661	1.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
11	-40.641	-31.606	-0.818	1.458	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
12	-42.898	-33.896	-1.529	1.038	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
13	-43.575	-33.829	-1.753	1.017	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
14	-41.352	-32.149	-1.867	0.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
15	-41.582	-33.763	-0.545	1.661	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
16	-25.812	-17.009	-0.751	5.289	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
17	-33.434	-25.316	0.056	1.700	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
18	-39.392	-30.814	-1.119	0.592	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
19	-37.900	-29.460	-0.364	1.459	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
20	-40.854	-32.426	-0.495	1.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
21	-43.101	-33.704	-1.617	0.974	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
22	-35.026	-29.005	0.956	1.002	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
23	-23.091	-13.309	-2.047	5.038	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
24	-38.040	-30.619	0.086	0.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
25	-30.756	-22.848	0.441	1.455	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
26	-40.633	-31.618	-1.150	1.640	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
27	-41.102	-31.732	-1.544	0.992	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
28	-37.268	-29.471	0.036	1.110	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
29	-27.983	-19.082	-0.706	5.201	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
30	-32.591	-25.135	-0.255	1.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
31	-33.578	-28.220	0.718	1.114	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
32	-38.906	-30.559	-0.296	0.653	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
33	-39.985	-31.804	-0.682	1.025	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
34	-35.342	-26.616	-0.985	1.499	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
35	-41.031	-31.195	-1.605	0.615	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
36	-40.465	-31.078	-1.879	0.494	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
37	-35.267	-25.590	-1.367	1.499	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
38	-43.217	-33.799	-1.467	1.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
39	-39.694	-30.845	-0.551	1.429	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
40	-34.261	-25.559	-0.548	0.964	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
41	-41.641	-32.536	-1.378	1.471	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
42	-34.342	-27.166	-0.617	1.035	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
43	-25.451	-17.807	0.457	5.319	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
44	-37.945	-29.892	-0.204	1.087	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
45	-32.725	-26.366	-1.084	1.167	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
46	-41.666	-31.700	-1.649	0.986	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
47	-37.847	-30.215	0.131	1.077	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
48	-34.861	-25.917	-0.832	2.063	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
49	-42.408	-33.838	-1.181	1.662	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
50	-42.581	-34.012	-0.968	1.020	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1opk
Date:		Thu Nov 10 14:35:24 2011
***********************************************

Command line arguments:
-r 1opk.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1opk_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6493 points; Vol=811.625 A^3; Min=(40.5,7.5,10); Max=(54,27,25.5); Center=(47.262,17.0834,17.1056); Extent=(13.5,19.5,15.5)

DOCKING SITE
Total volume 811.625 A^3
Cavity #1	Size=6493 points; Vol=811.625 A^3; Min=(40.5,7.5,10); Max=(54,27,25.5); Center=(47.262,17.0834,17.1056); Extent=(13.5,19.5,15.5)

Cav = 6493; total = 6493
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1opk
Date:		Thu Nov 10 14:35:44 2011
***********************************************


Command line args:
 -i 1opk_l.sd
 -r 1opk.prm
 -p dock.prm
 -o 1opk_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1opk.prm
1opk test protein

DOCKING SITE
Total volume 811.625 A^3
Cavity #1	Size=6493 points; Vol=811.625 A^3; Min=(40.5,7.5,10); Max=(54,27,25.5); Center=(47.262,17.0834,17.1056); Extent=(13.5,19.5,15.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935744

END OF RUN
molv_	rms rms	rmc rmc
1	-45.618	-31.524	-1.220	2.469	0.000
2	-43.354	-32.652	-1.418	2.497	0.000
3	-47.223	-31.935	-2.652	0.520	0.000
4	-46.267	-32.487	-1.059	1.854	0.000
5	-45.198	-30.911	-1.638	2.471	0.000
6	-46.698	-31.535	-2.537	1.769	0.000
7	-36.711	-21.825	-1.953	2.207	0.000
8	-47.427	-32.108	-2.104	0.577	0.000
9	-47.152	-31.695	-2.576	1.799	0.000
10	-47.891	-31.994	-2.718	1.850	0.000
11	-47.384	-31.695	-2.502	1.780	0.000
12	-46.702	-32.367	-1.690	2.491	0.000
13	-46.616	-31.309	-2.027	1.784	0.000
14	-47.412	-31.809	-2.457	0.677	0.000
15	-42.324	-32.109	-0.406	1.770	0.000
16	-45.430	-31.853	-0.625	2.437	0.000
17	-43.669	-31.786	-2.405	1.800	0.000
18	-45.311	-32.348	-0.059	2.460	0.000
19	-32.527	-21.318	-1.647	2.546	0.000
20	-43.986	-34.370	-0.361	1.812	0.000
21	-46.710	-31.313	-2.434	1.772	0.000
22	-46.723	-33.165	-0.923	2.491	0.000
23	-47.059	-31.616	-2.583	1.793	0.000
24	-47.322	-32.822	-1.279	2.507	0.000
25	-30.271	-21.327	0.794	9.212	0.000
26	-46.626	-31.498	-2.509	1.783	0.000
27	-46.781	-31.691	-2.487	1.792	0.000
28	-44.601	-32.463	-2.402	1.793	0.000
29	-47.541	-32.020	-2.340	0.514	0.000
30	-44.005	-31.587	-2.336	0.623	0.000
31	-46.576	-32.873	-1.026	1.816	0.000
32	-48.025	-32.386	-2.409	0.569	0.000
33	-34.741	-20.296	-1.510	8.877	0.000
34	-44.900	-31.937	-0.075	2.466	0.000
35	-44.780	-35.137	0.134	2.540	0.000
36	-47.834	-34.042	-0.611	1.818	0.000
37	-44.298	-32.304	-2.575	0.682	0.000
38	-34.468	-20.708	-0.884	2.908	0.000
39	-34.345	-20.179	-1.501	9.048	0.000
40	-43.656	-33.074	-1.089	2.494	0.000
41	-47.212	-31.910	-2.561	0.684	0.000
42	-44.293	-31.705	-2.516	0.683	0.000
43	-46.934	-31.764	-2.431	0.461	0.000
44	-47.644	-34.171	-0.517	1.808	0.000
45	-47.036	-31.579	-2.210	0.614	0.000
46	-46.161	-31.509	-2.029	1.807	0.000
47	-43.980	-32.531	-2.235	1.800	0.000
48	-47.382	-32.808	-1.420	1.790	0.000
49	-44.754	-33.090	-1.956	0.594	0.000
50	-35.115	-24.366	-1.016	2.176	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1oq5
Date:		Thu Nov 10 14:37:58 2011
***********************************************

Command line arguments:
-r 1oq5.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_600:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1oq5_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N36 makes too few bonds
Size=6735 points; Vol=841.875 A^3; Min=(11,-0.5,4.5); Max=(25,15,21.5); Center=(17.1274,7.37565,12.7107); Extent=(14,15.5,17)

DOCKING SITE
Total volume 841.875 A^3
Cavity #1	Size=6735 points; Vol=841.875 A^3; Min=(11,-0.5,4.5); Max=(25,15,21.5); Center=(17.1274,7.37565,12.7107); Extent=(14,15.5,17)

Cav = 6735; total = 6735
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1oq5
Date:		Thu Nov 10 14:38:17 2011
***********************************************


Command line args:
 -i 1oq5_l.sd
 -r 1oq5.prm
 -p dock.prm
 -o 1oq5_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1oq5.prm
1oq5 test protein

DOCKING SITE
Total volume 841.875 A^3
Cavity #1	Size=6735 points; Vol=841.875 A^3; Min=(11,-0.5,4.5); Max=(25,15,21.5); Center=(17.1274,7.37565,12.7107); Extent=(14,15.5,17)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_600:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N36 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935897
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N36 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N36 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
1	-21.277	-14.117	-2.495	5.176	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
2	274.385	278.992	-2.533	2.987	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
3	-26.514	-20.566	-2.988	5.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
4	-23.719	-15.912	-3.140	5.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
5	-21.349	-19.546	-2.626	5.211	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
6	-25.301	-17.395	-3.235	5.112	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
7	-25.670	-18.263	-2.745	5.181	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
8	-22.044	-17.857	-2.738	5.126	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
9	-22.336	-14.860	-2.823	5.239	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
10	-25.509	-17.982	-2.865	5.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
11	-22.563	-16.023	-1.893	5.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
12	-14.348	-9.379	-3.514	7.107	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
13	-25.388	-18.218	-2.498	5.154	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
14	-22.830	-17.598	-2.232	5.127	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
15	-20.120	-18.333	-2.681	5.131	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
16	-25.540	-17.950	-2.934	5.175	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
17	-25.549	-17.183	-3.708	1.809	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
18	-25.771	-18.255	-2.858	5.258	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
19	-23.720	-18.119	-2.645	5.307	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
20	-24.255	-18.443	-2.810	5.093	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
21	-21.340	-14.665	-3.673	1.855	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
22	-26.392	-19.285	-4.099	5.224	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
23	-23.406	-17.158	-3.332	5.201	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
24	-26.529	-20.617	-2.930	5.229	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
25	-22.485	-15.400	-2.428	5.085	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
26	-20.315	-17.940	-3.267	5.216	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
27	-23.101	-16.505	-3.597	4.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
28	-24.590	-17.879	-3.703	4.925	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
29	-25.872	-18.874	-2.365	1.635	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
30	-23.372	-15.235	-3.479	1.653	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
31	-22.687	-16.790	-2.895	5.248	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
32	-29.343	-21.728	-2.947	0.911	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
33	-25.740	-17.466	-3.616	1.641	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
34	-22.488	-14.951	-2.882	5.230	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
35	-22.417	-17.755	-3.210	5.164	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
36	-25.324	-17.877	-2.793	5.109	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
37	-22.135	-14.550	-2.969	1.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
38	-23.061	-16.717	-3.612	1.826	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
39	-22.803	-14.621	-3.535	1.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
40	-18.891	-15.779	-2.386	1.548	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
41	-24.561	-16.278	-3.633	1.666	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
42	-25.861	-18.599	-2.592	5.128	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
43	-25.293	-17.564	-3.084	5.182	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
44	-22.802	-17.104	-2.765	5.301	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
45	-25.747	-18.299	-2.780	5.151	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
46	-25.477	-17.945	-2.887	5.135	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
47	-18.340	-13.395	-3.501	1.630	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
48	-22.609	-16.009	-1.942	1.344	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
49	-27.121	-18.909	-3.552	5.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N24 makes too few bonds
50	-23.778	-16.092	-3.019	1.352	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1owe
Date:		Thu Nov 10 14:40:03 2011
***********************************************

Command line arguments:
-r 1owe.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1owe_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
Size=6295 points; Vol=786.875 A^3; Min=(13.5,7.5,25.5); Max=(31,24.5,38); Center=(23.6376,15.2673,32.1346); Extent=(17.5,17,12.5)

DOCKING SITE
Total volume 786.875 A^3
Cavity #1	Size=6295 points; Vol=786.875 A^3; Min=(13.5,7.5,25.5); Max=(31,24.5,38); Center=(23.6376,15.2673,32.1346); Extent=(17.5,17,12.5)

Cav = 6295; total = 6295
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1owe
Date:		Thu Nov 10 14:40:20 2011
***********************************************


Command line args:
 -i 1owe_l.sd
 -r 1owe.prm
 -p dock.prm
 -o 1owe_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1owe.prm
1owe test protein

DOCKING SITE
Total volume 786.875 A^3
Cavity #1	Size=6295 points; Vol=786.875 A^3; Min=(13.5,7.5,25.5); Max=(31,24.5,38); Center=(23.6376,15.2673,32.1346); Extent=(17.5,17,12.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936020
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
1	-32.336	-25.913	-3.229	2.935	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
2	-33.160	-29.257	-4.005	2.155	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
3	-29.170	-27.170	-0.103	1.646	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
4	-34.999	-27.858	-3.934	2.199	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
5	-32.475	-26.139	-3.099	2.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
6	-27.910	-25.410	1.087	2.793	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
7	-30.054	-24.018	-2.681	2.020	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
8	-30.296	-25.296	-2.772	1.865	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
9	-30.299	-26.132	-2.944	2.960	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
10	-31.095	-27.297	-0.610	2.164	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
11	-35.508	-29.366	-3.909	2.197	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
12	-32.529	-27.218	-3.759	2.025	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
13	-35.054	-28.883	-3.953	2.280	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
14	-29.378	-26.977	-0.255	2.784	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
15	-31.941	-25.625	-2.746	2.525	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
16	-34.969	-27.777	-3.944	2.193	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
17	-27.183	-23.088	-0.619	0.441	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
18	-30.907	-24.772	-2.558	2.491	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
19	-30.419	-24.104	-2.744	2.008	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
20	-30.987	-24.672	-2.748	2.405	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
21	-33.928	-28.277	-3.425	2.901	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
22	-31.968	-25.594	-2.804	2.523	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
23	-31.808	-25.508	-2.835	2.482	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
24	-35.520	-29.317	-3.957	2.151	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
25	-25.636	-22.644	-0.839	0.389	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
26	-34.943	-27.782	-3.925	2.198	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
27	-31.085	-24.705	-3.146	2.867	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
28	-34.861	-27.870	-3.838	2.213	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
29	-32.603	-26.192	-3.026	2.968	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
30	-30.995	-24.739	-2.676	2.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
31	-28.878	-25.505	0.088	2.675	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
32	-33.404	-29.375	-3.955	2.179	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
33	-34.941	-27.724	-3.966	2.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
34	-28.823	-24.604	-2.810	2.399	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
35	-21.701	-17.177	-0.630	2.664	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
36	-29.017	-24.814	-2.981	2.862	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
37	-24.052	-19.421	-1.070	1.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
38	-32.217	-29.582	-0.398	2.011	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
39	-30.992	-28.303	-0.552	2.267	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
40	-31.782	-27.115	-1.335	2.625	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
41	-35.082	-28.902	-3.935	2.308	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
42	-32.791	-27.186	-3.360	2.809	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
43	-28.681	-24.733	-2.708	2.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
44	-32.374	-27.464	-3.779	2.372	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
45	-32.907	-29.088	-3.963	2.298	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
46	-21.486	-21.303	-0.284	1.800	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
47	-25.642	-22.340	-1.149	0.822	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
48	-32.152	-29.502	-0.403	1.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
49	-31.936	-25.561	-2.815	2.493	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
50	-32.954	-29.134	-3.948	2.289	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1oyt
Date:		Thu Nov 10 14:41:56 2011
***********************************************

Command line arguments:
-r 1oyt.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1oyt_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
Size=7372 points; Vol=921.5 A^3; Min=(8.5,-18.5,13); Max=(26,-6,29.5); Center=(16.8855,-12.8159,21.409); Extent=(17.5,12.5,16.5)

DOCKING SITE
Total volume 921.5 A^3
Cavity #1	Size=7372 points; Vol=921.5 A^3; Min=(8.5,-18.5,13); Max=(26,-6,29.5); Center=(16.8855,-12.8159,21.409); Extent=(17.5,12.5,16.5)

Cav = 7372; total = 7372
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1oyt
Date:		Thu Nov 10 14:42:15 2011
***********************************************


Command line args:
 -i 1oyt_l.sd
 -r 1oyt.prm
 -p dock.prm
 -o 1oyt_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1oyt.prm
1oyt test protein

DOCKING SITE
Total volume 921.5 A^3
Cavity #1	Size=7372 points; Vol=921.5 A^3; Min=(8.5,-18.5,13); Max=(26,-6,29.5); Center=(16.8855,-12.8159,21.409); Extent=(17.5,12.5,16.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936136
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
1	-32.464	-31.820	-0.141	1.184	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
2	-22.491	-22.100	0.956	7.199	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
3	-17.832	-20.853	0.991	7.277	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
4	-31.899	-31.641	-0.046	1.253	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
5	-22.579	-22.250	1.351	7.364	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
6	-31.891	-31.825	0.387	1.292	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
7	-22.417	-22.234	1.339	7.347	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
8	-24.402	-23.255	0.476	2.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
9	-32.675	-32.273	-0.148	1.033	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
10	-21.454	-23.352	3.411	4.242	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
11	-29.518	-28.668	0.162	5.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
12	-22.535	-22.025	1.000	7.209	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
13	-14.473	-14.789	0.618	5.127	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
14	-25.982	-24.363	0.275	1.296	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
15	-20.386	-20.221	0.086	1.358	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
16	-25.563	-24.910	1.010	2.781	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
17	-28.007	-28.338	0.178	5.343	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
18	-28.716	-28.424	0.929	5.022	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
19	-26.779	-25.975	1.018	2.855	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
20	-23.291	-24.999	0.584	6.397	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
21	-13.874	-18.634	6.398	4.413	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
22	-34.206	-32.432	-0.039	0.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
23	-32.196	-31.846	0.025	1.024	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
24	-33.381	-32.118	0.369	1.277	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
25	-34.112	-32.087	-0.164	0.813	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
26	-26.177	-24.648	0.271	2.403	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
27	-34.233	-32.548	-0.049	0.748	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
28	-22.550	-22.209	1.358	7.348	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
29	-33.333	-31.753	0.275	1.128	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
30	-33.259	-31.608	-0.037	0.726	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
31	-34.325	-32.435	-0.013	0.752	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
32	-34.101	-32.514	0.009	0.456	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
33	-22.552	-22.043	1.000	7.258	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
34	-33.948	-32.142	-0.132	0.509	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
35	-26.460	-25.876	1.035	2.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
36	-32.204	-32.013	0.064	1.199	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
37	-33.884	-32.261	0.028	1.022	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
38	-33.652	-31.923	-0.029	1.276	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
39	-33.175	-31.973	0.420	1.167	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
40	-25.837	-24.965	0.793	2.706	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
41	-26.226	-25.340	0.982	2.924	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
42	-28.410	-27.386	0.313	5.695	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
43	-32.371	-31.831	-0.172	1.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
44	-34.120	-32.291	0.032	0.471	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
45	-25.952	-25.171	0.863	2.758	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
46	-25.936	-25.146	0.823	2.768	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
47	-32.114	-31.623	-0.123	0.562	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
48	-14.634	-15.505	1.252	5.749	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
49	-26.336	-25.600	0.848	2.757	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N28 makes too many bonds
50	-27.918	-28.163	0.271	5.301	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1p2y
Date:		Thu Nov 10 14:44:39 2011
***********************************************

Command line arguments:
-r 1p2y.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_430:FE

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1p2y_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
Size=2920 points; Vol=365 A^3; Min=(12.5,8.5,34.5); Max=(21.5,19,46.5); Center=(16.614,13.0704,41.2166); Extent=(9,10.5,12)

DOCKING SITE
Total volume 365 A^3
Cavity #1	Size=2920 points; Vol=365 A^3; Min=(12.5,8.5,34.5); Max=(21.5,19,46.5); Center=(16.614,13.0704,41.2166); Extent=(9,10.5,12)

Cav = 2920; total = 2920
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1p2y
Date:		Thu Nov 10 14:44:45 2011
***********************************************


Command line args:
 -i 1p2y_l.sd
 -r 1p2y.prm
 -p dock.prm
 -o 1p2y_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1p2y.prm
1p2y test protein

DOCKING SITE
Total volume 365 A^3
Cavity #1	Size=2920 points; Vol=365 A^3; Min=(12.5,8.5,34.5); Max=(21.5,19,46.5); Center=(16.614,13.0704,41.2166); Extent=(9,10.5,12)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_430:FE

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936286
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
1	-12.900	-11.667	-0.204	4.547	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
2	-17.068	-15.680	-0.361	1.110	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
3	-17.497	-16.320	-0.150	1.195	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
4	-17.348	-16.424	-0.258	2.089	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
5	-17.533	-16.369	-0.136	1.190	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
6	-12.785	-15.819	-0.306	2.109	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
7	-13.185	-15.891	-0.382	1.160	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
8	-16.041	-16.348	-0.263	2.129	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
9	-17.632	-16.363	-0.266	2.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
10	-16.855	-15.629	-0.201	0.804	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
11	-17.591	-16.310	-0.260	2.095	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
12	-17.729	-16.192	-0.243	1.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
13	-14.134	-14.197	0.724	1.944	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
14	-14.997	-15.596	-0.293	0.696	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
15	-15.768	-15.927	-0.367	1.058	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
16	-10.379	-16.175	1.193	4.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
17	-17.162	-16.233	-0.267	1.133	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
18	-12.770	-15.481	-0.379	1.002	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
19	-12.953	-11.996	-0.298	1.958	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
20	-17.482	-16.280	-0.181	1.161	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
21	-13.535	-12.502	-0.005	4.450	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
22	-17.488	-16.258	-0.204	1.143	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
23	-17.575	-16.303	-0.249	2.104	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
24	-14.267	-15.900	1.105	4.605	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
25	-16.216	-16.459	-0.284	1.154	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
26	-12.813	-12.142	0.357	4.539	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
27	-16.829	-15.578	-0.232	0.765	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
28	-17.884	-16.391	-0.201	2.096	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
29	-16.636	-15.935	0.327	1.382	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
30	-16.799	-15.521	-0.249	0.723	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
31	-17.110	-15.780	-0.304	2.128	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
32	-17.078	-15.766	-0.306	2.081	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
33	-16.288	-16.232	-0.255	1.141	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
34	-15.928	-15.613	-0.225	0.777	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
35	-17.545	-16.266	-0.279	1.141	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
36	-13.601	-13.002	0.403	4.474	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
37	-8.666	-7.344	-0.305	2.656	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
38	-14.312	-13.763	0.473	1.876	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
39	-16.367	-16.320	-0.247	2.074	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
40	-16.588	-15.215	-0.374	1.099	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
41	-14.530	-15.785	0.987	4.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
42	-17.138	-15.729	-0.382	0.941	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
43	-15.771	-16.000	-0.304	2.112	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
44	-17.558	-16.351	-0.183	2.081	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
45	-12.188	-10.815	-0.345	1.988	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
46	-17.706	-16.240	-0.173	1.159	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
47	-17.397	-16.217	-0.154	1.169	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
48	-12.880	-11.590	-0.287	4.550	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
49	-17.497	-16.263	-0.206	1.167	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
50	-16.915	-16.095	-0.216	1.242	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1p62
Date:		Thu Nov 10 14:45:39 2011
***********************************************

Command line arguments:
-r 1p62.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MO_3401:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1p62_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4013 points; Vol=501.625 A^3; Min=(60.5,28.5,14.5); Max=(75,42,25); Center=(68.6753,35.2103,19.5993); Extent=(14.5,13.5,10.5)

DOCKING SITE
Total volume 501.625 A^3
Cavity #1	Size=4013 points; Vol=501.625 A^3; Min=(60.5,28.5,14.5); Max=(75,42,25); Center=(68.6753,35.2103,19.5993); Extent=(14.5,13.5,10.5)

Cav = 4013; total = 4013
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1p62
Date:		Thu Nov 10 14:45:49 2011
***********************************************


Command line args:
 -i 1p62_l.sd
 -r 1p62.prm
 -p dock.prm
 -o 1p62_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1p62.prm
1p62 test protein

DOCKING SITE
Total volume 501.625 A^3
Cavity #1	Size=4013 points; Vol=501.625 A^3; Min=(60.5,28.5,14.5); Max=(75,42,25); Center=(68.6753,35.2103,19.5993); Extent=(14.5,13.5,10.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MO_3401:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936349

END OF RUN
molv_	rms rms	rmc rmc
1	-21.643	-18.798	3.677	3.543	0.000
2	-23.463	-18.059	1.798	3.537	0.000
3	-24.252	-19.440	1.003	3.590	0.000
4	-20.269	-14.199	0.691	2.804	0.000
5	-28.346	-22.340	0.116	5.521	0.000
6	-25.959	-21.408	0.149	5.508	0.000
7	-28.443	-21.777	0.094	5.513	0.000
8	-22.292	-16.259	1.148	4.095	0.000
9	-23.577	-18.605	1.064	5.555	0.000
10	-27.743	-21.016	-1.854	5.579	0.000
11	-25.673	-19.792	0.274	5.513	0.000
12	-26.108	-20.485	-0.437	5.636	0.000
13	-26.307	-20.107	0.082	5.628	0.000
14	-27.023	-20.922	-0.087	5.521	0.000
15	-26.773	-20.735	0.645	5.532	0.000
16	-26.615	-20.549	0.699	5.634	0.000
17	-24.667	-19.753	0.401	5.579	0.000
18	-27.574	-21.527	0.290	5.524	0.000
19	-24.508	-17.318	0.094	5.706	0.000
20	-28.503	-20.896	-0.911	5.573	0.000
21	-26.512	-19.242	-0.529	5.669	0.000
22	-24.126	-16.773	-0.231	5.699	0.000
23	-26.233	-20.168	0.007	5.629	0.000
24	-27.474	-21.024	0.302	5.551	0.000
25	-19.425	-12.830	-0.651	5.876	0.000
26	-20.595	-15.833	1.213	5.886	0.000
27	-25.732	-19.937	-0.003	5.623	0.000
28	-25.103	-16.250	-1.931	5.731	0.000
29	-20.034	-12.442	-0.819	5.809	0.000
30	-27.284	-21.144	0.228	5.534	0.000
31	-25.420	-21.383	0.170	5.468	0.000
32	-25.950	-18.641	-0.550	3.613	0.000
33	-26.636	-20.218	0.287	5.501	0.000
34	-26.348	-21.012	0.390	5.556	0.000
35	-22.185	-15.251	-0.171	3.736	0.000
36	-24.713	-17.733	-0.003	5.600	0.000
37	-27.659	-21.676	0.070	5.518	0.000
38	-20.392	-14.865	1.163	3.454	0.000
39	-25.593	-19.792	0.250	5.691	0.000
40	-27.762	-21.835	0.107	5.508	0.000
41	-23.511	-17.242	0.876	5.498	0.000
42	-27.845	-21.276	0.142	5.511	0.000
43	-24.234	-19.528	0.470	5.451	0.000
44	-23.437	-18.189	0.837	5.545	0.000
45	-23.845	-16.601	-0.229	5.875	0.000
46	-27.844	-20.960	-0.862	5.588	0.000
47	-23.939	-15.434	-2.296	5.820	0.000
48	-24.066	-18.052	0.830	5.541	0.000
49	-25.621	-19.689	0.264	5.508	0.000
50	-25.945	-20.628	0.849	5.470	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1pmn
Date:		Thu Nov 10 14:47:50 2011
***********************************************

Command line arguments:
-r 1pmn.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1pmn_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N24 makes too many bonds
Size=8364 points; Vol=1045.5 A^3; Min=(13.5,1,25); Max=(30,20,39); Center=(23.0276,11.3378,31.0704); Extent=(16.5,19,14)

DOCKING SITE
Total volume 1045.5 A^3
Cavity #1	Size=8364 points; Vol=1045.5 A^3; Min=(13.5,1,25); Max=(30,20,39); Center=(23.0276,11.3378,31.0704); Extent=(16.5,19,14)

Cav = 8364; total = 8364
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1pmn
Date:		Thu Nov 10 14:48:16 2011
***********************************************


Command line args:
 -i 1pmn_l.sd
 -r 1pmn.prm
 -p dock.prm
 -o 1pmn_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1pmn.prm
1pmn test protein

DOCKING SITE
Total volume 1045.5 A^3
Cavity #1	Size=8364 points; Vol=1045.5 A^3; Min=(13.5,1,25); Max=(30,20,39); Center=(23.0276,11.3378,31.0704); Extent=(16.5,19,14)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N24 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936496
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N24 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N24 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
1	-34.901	-18.010	-16.154	1.873	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
2	-26.157	-14.805	-10.948	6.597	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
3	-28.105	-15.338	-12.028	6.310	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
4	-33.936	-19.405	-13.891	1.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
5	-33.169	-19.682	-13.529	6.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
6	-34.061	-17.340	-16.024	2.403	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
7	-35.995	-19.824	-15.588	6.593	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
8	-31.482	-17.486	-13.288	2.111	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
9	-30.759	-18.029	-12.554	6.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
10	-32.396	-16.443	-15.135	6.427	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
11	-28.312	-11.103	-16.470	6.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
12	-24.781	-14.132	-10.079	7.193	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
13	-32.667	-16.058	-16.549	6.850	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
14	-35.285	-18.702	-15.842	2.195	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
15	-42.390	-26.047	-15.747	1.621	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
16	-29.853	-14.388	-14.726	6.571	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
17	-37.273	-21.557	-14.890	2.032	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
18	-31.950	-15.453	-16.005	6.600	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
19	-33.340	-17.973	-14.647	7.195	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
20	-36.811	-20.532	-15.537	1.934	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
21	-33.256	-17.498	-15.021	1.076	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
22	-35.828	-20.677	-14.325	0.692	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
23	-36.238	-19.955	-15.736	6.577	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
24	-29.529	-14.782	-13.987	6.681	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
25	-37.620	-20.473	-16.678	1.705	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
26	-37.016	-20.804	-15.660	1.945	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
27	-33.955	-17.376	-15.867	1.248	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
28	-32.523	-22.052	-9.915	1.460	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
29	-36.685	-20.289	-15.608	1.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
30	-34.418	-20.870	-13.653	6.753	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
31	-33.958	-19.828	-13.628	1.412	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
32	-32.082	-21.791	-10.106	6.730	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
33	-31.184	-15.072	-15.571	6.538	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
34	-36.477	-20.336	-15.454	2.099	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
35	-32.119	-19.276	-12.391	3.281	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
36	-35.939	-21.736	-13.417	1.272	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
37	-34.235	-20.469	-12.936	1.891	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
38	-36.546	-20.209	-15.598	2.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
39	-27.515	-17.001	-9.735	2.259	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
40	-31.723	-15.505	-15.879	8.065	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
41	-30.732	-14.327	-15.710	6.009	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
42	-28.253	-16.897	-10.617	2.459	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
43	-28.778	-11.700	-16.397	6.841	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
44	-30.855	-16.508	-13.648	3.315	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
45	-32.214	-15.921	-15.682	6.628	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
46	-22.523	-10.733	-11.214	6.067	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
47	-33.786	-18.322	-14.770	1.860	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
48	-41.492	-25.288	-15.397	0.848	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
49	-30.301	-14.080	-15.730	8.265	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N12 makes too many bonds
50	-36.643	-20.554	-15.370	1.961	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q1g
Date:		Thu Nov 10 14:50:30 2011
***********************************************

Command line arguments:
-r 1q1g.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1q1g_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
Size=4098 points; Vol=512.25 A^3; Min=(27,16.5,59.5); Max=(38.5,31,70); Center=(32.6484,24.1331,64.8459); Extent=(11.5,14.5,10.5)

DOCKING SITE
Total volume 512.25 A^3
Cavity #1	Size=4098 points; Vol=512.25 A^3; Min=(27,16.5,59.5); Max=(38.5,31,70); Center=(32.6484,24.1331,64.8459); Extent=(11.5,14.5,10.5)

Cav = 4098; total = 4098
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q1g
Date:		Thu Nov 10 14:51:24 2011
***********************************************


Command line args:
 -i 1q1g_l.sd
 -r 1q1g.prm
 -p dock.prm
 -o 1q1g_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1q1g.prm
1q1g test protein

DOCKING SITE
Total volume 512.25 A^3
Cavity #1	Size=4098 points; Vol=512.25 A^3; Min=(27,16.5,59.5); Max=(38.5,31,70); Center=(32.6484,24.1331,64.8459); Extent=(11.5,14.5,10.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936685
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N11 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
1	-41.943	-27.070	-5.957	5.707	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
2	-42.517	-27.445	-6.226	5.716	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
3	-43.459	-31.680	-2.874	0.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
4	-38.881	-27.437	-6.263	5.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
5	-38.756	-30.151	-3.444	0.816	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
6	-44.520	-35.943	-1.593	0.579	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
7	-42.117	-27.653	-5.571	5.713	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
8	-43.310	-27.847	-6.204	1.992	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
9	-38.022	-26.810	-2.319	5.862	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
10	-41.206	-29.953	-1.982	2.016	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
11	-40.201	-29.151	-2.133	2.028	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
12	-33.124	-22.655	-4.917	1.979	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
13	-37.611	-31.126	-0.945	0.843	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
14	-39.205	-23.708	-6.581	1.973	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
15	-43.158	-27.452	-6.430	2.030	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
16	-35.661	-30.585	2.291	0.728	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
17	-39.665	-24.345	-6.083	2.084	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
18	-42.910	-27.781	-6.212	1.992	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
19	-48.035	-37.156	-1.677	0.751	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
20	-41.748	-30.474	-1.997	2.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
21	-43.394	-32.840	-1.634	0.465	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
22	-44.479	-29.581	-5.611	2.011	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
23	-36.511	-27.831	-5.375	5.698	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
24	-42.040	-33.673	-2.824	0.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
25	-43.755	-32.931	-1.542	0.751	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
26	-46.054	-35.128	-1.662	0.894	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
27	-42.162	-37.083	-1.718	0.729	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
28	-41.732	-30.497	-1.953	2.103	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
29	-45.794	-36.541	0.028	0.646	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
30	-42.477	-29.546	-3.665	0.794	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
31	-37.867	-26.606	-5.723	1.997	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
32	-45.445	-34.621	-1.555	0.592	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
33	-43.934	-36.453	-0.095	0.630	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
34	-43.958	-36.402	-0.153	0.619	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
35	-45.303	-34.818	-1.569	0.621	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
36	-36.765	-28.799	-0.515	1.598	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
37	-43.827	-36.525	0.093	0.658	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
38	-42.835	-32.712	-0.830	0.854	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
39	-43.935	-33.042	-1.626	0.732	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
40	-38.566	-29.708	-3.306	0.684	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
41	-45.581	-36.868	0.189	0.633	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
42	-39.645	-27.456	-6.656	2.040	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
43	-44.540	-33.650	-1.663	0.860	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
44	-31.765	-25.739	1.064	1.408	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
45	-44.586	-29.428	-5.896	2.006	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
46	-32.808	-21.403	-2.537	5.811	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
47	-41.750	-30.892	-1.589	2.107	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
48	-36.099	-24.610	-5.961	2.077	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
49	-43.147	-31.083	-2.776	2.070	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N5 makes too many bonds
50	-39.843	-28.873	-1.737	2.209	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q41
Date:		Thu Nov 10 14:54:40 2011
***********************************************

Command line arguments:
-r 1q41.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1q41_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4714 points; Vol=589.25 A^3; Min=(34,-1.5,29.5); Max=(45.5,14,42); Center=(39.2464,5.81608,35.2657); Extent=(11.5,15.5,12.5)

DOCKING SITE
Total volume 589.25 A^3
Cavity #1	Size=4714 points; Vol=589.25 A^3; Min=(34,-1.5,29.5); Max=(45.5,14,42); Center=(39.2464,5.81608,35.2657); Extent=(11.5,15.5,12.5)

Cav = 4714; total = 4714
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q41
Date:		Thu Nov 10 14:54:56 2011
***********************************************


Command line args:
 -i 1q41_l.sd
 -r 1q41.prm
 -p dock.prm
 -o 1q41_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1q41.prm
1q41 test protein

DOCKING SITE
Total volume 589.25 A^3
Cavity #1	Size=4714 points; Vol=589.25 A^3; Min=(34,-1.5,29.5); Max=(45.5,14,42); Center=(39.2464,5.81608,35.2657); Extent=(11.5,15.5,12.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936896

END OF RUN
molv_	rms rms	rmc rmc
1	-30.999	-25.610	-1.009	0.353	0.000
2	-31.252	-25.468	-1.025	0.341	0.000
3	-30.856	-25.279	-1.063	0.367	0.000
4	-31.115	-25.957	-0.781	0.451	0.000
5	-31.273	-25.675	-0.983	0.382	0.000
6	-31.206	-25.598	-0.996	0.340	0.000
7	-31.066	-25.243	-1.063	0.409	0.000
8	-30.975	-25.757	-0.843	0.435	0.000
9	-31.242	-25.460	-1.022	0.359	0.000
10	-31.218	-25.490	-0.981	0.361	0.000
11	-30.995	-25.724	-0.756	0.449	0.000
12	-30.903	-25.470	-1.052	0.312	0.000
13	-31.190	-25.511	-1.066	0.547	0.000
14	-30.902	-25.481	-1.059	0.566	0.000
15	-30.875	-25.286	-1.070	0.473	0.000
16	-31.192	-25.699	-0.735	0.509	0.000
17	-31.275	-25.616	-1.041	0.342	0.000
18	-26.746	-21.519	-0.474	6.803	0.000
19	-31.235	-25.822	-0.804	0.455	0.000
20	-31.043	-25.696	-0.828	0.442	0.000
21	-31.232	-25.624	-0.992	0.311	0.000
22	-26.550	-20.763	-1.030	6.152	0.000
23	-31.000	-25.462	-1.017	0.362	0.000
24	-31.133	-25.314	-1.063	0.536	0.000
25	-30.843	-25.260	-1.063	0.351	0.000
26	-31.070	-25.242	-1.069	0.369	0.000
27	-31.064	-25.241	-1.063	0.374	0.000
28	-31.280	-25.678	-0.982	0.390	0.000
29	-30.358	-25.619	-0.121	0.545	0.000
30	-31.177	-25.614	-0.810	0.493	0.000
31	-31.198	-25.509	-1.069	0.538	0.000
32	-31.064	-25.992	-0.703	0.518	0.000
33	-31.092	-25.296	-1.063	0.498	0.000
34	-31.040	-25.970	-0.697	0.518	0.000
35	-29.578	-25.267	-1.061	0.407	0.000
36	-31.217	-25.407	-1.065	0.347	0.000
37	-31.310	-25.765	-0.791	0.446	0.000
38	-31.139	-25.458	-1.063	0.520	0.000
39	-24.399	-19.237	-0.550	6.799	0.000
40	-31.257	-25.624	-1.017	0.339	0.000
41	-30.945	-25.497	-1.069	0.559	0.000
42	-26.513	-21.482	-0.515	6.804	0.000
43	-30.946	-25.591	-0.977	0.347	0.000
44	-30.950	-25.515	-1.065	0.557	0.000
45	-31.091	-25.311	-1.019	0.268	0.000
46	-30.824	-25.241	-1.062	0.344	0.000
47	-30.969	-25.541	-1.071	0.554	0.000
48	-26.668	-21.082	-1.066	6.176	0.000
49	-31.207	-25.534	-1.060	0.561	0.000
50	-31.212	-25.535	-1.070	0.565	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q4g
Date:		Thu Nov 10 14:56:15 2011
***********************************************

Command line arguments:
-r 1q4g.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_801:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_1601:FE

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1q4g_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O30 makes too few bonds
Size=4092 points; Vol=511.5 A^3; Min=(62.5,15.5,183.5); Max=(72.5,29.5,199); Center=(67.6658,22.1224,190.714); Extent=(10,14,15.5)

DOCKING SITE
Total volume 511.5 A^3
Cavity #1	Size=4092 points; Vol=511.5 A^3; Min=(62.5,15.5,183.5); Max=(72.5,29.5,199); Center=(67.6658,22.1224,190.714); Extent=(10,14,15.5)

Cav = 4092; total = 4092
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1q4g
Date:		Thu Nov 10 14:56:48 2011
***********************************************


Command line args:
 -i 1q4g_l.sd
 -r 1q4g.prm
 -p dock.prm
 -o 1q4g_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1q4g.prm
1q4g test protein

DOCKING SITE
Total volume 511.5 A^3
Cavity #1	Size=4092 points; Vol=511.5 A^3; Min=(62.5,15.5,183.5); Max=(72.5,29.5,199); Center=(67.6658,22.1224,190.714); Extent=(10,14,15.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_801:FE
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_1601:FE

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O26 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937008
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O26 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O30 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
1	-20.882	-15.086	1.874	5.392	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
2	-21.691	-12.508	-0.614	5.667	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
3	-26.002	-16.951	-0.246	5.636	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
4	-23.629	-15.560	0.772	5.482	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
5	-26.418	-17.812	-0.072	5.472	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
6	-24.208	-15.779	0.454	5.405	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
7	-24.619	-16.112	0.371	5.519	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
8	-23.807	-15.672	0.680	5.518	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
9	-26.504	-18.022	0.048	5.545	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
10	-22.472	-16.075	0.854	5.516	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
11	-25.238	-16.640	0.193	5.673	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
12	-26.239	-17.844	0.202	5.624	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
13	-22.405	-14.611	0.999	5.641	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
14	-25.504	-16.710	0.067	5.542	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
15	-26.280	-18.007	0.229	5.542	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
16	-26.624	-18.047	-0.073	5.474	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
17	-25.380	-16.770	0.236	5.671	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
18	-25.458	-18.252	0.163	5.479	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
19	-23.586	-17.027	0.882	5.479	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
20	-23.805	-17.561	0.729	5.564	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
21	-20.943	-14.964	0.522	5.507	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
22	-26.108	-16.850	-0.483	5.540	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
23	-20.905	-12.778	0.502	5.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
24	-26.581	-18.099	-0.009	5.514	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
25	-26.256	-17.594	-0.116	5.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
26	-25.181	-18.056	-0.107	5.481	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
27	-25.564	-17.859	-0.333	5.579	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
28	-24.535	-16.687	-0.583	5.517	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
29	-21.316	-16.373	1.380	5.472	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
30	-27.277	-18.240	-0.489	5.537	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
31	-26.261	-17.869	0.163	5.569	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
32	-21.361	-12.487	-0.055	5.516	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
33	-26.227	-18.055	0.374	5.578	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
34	-25.905	-16.556	-0.502	5.548	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
35	-25.830	-16.771	-0.271	5.623	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
36	-23.333	-15.461	0.638	5.554	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
37	-22.520	-14.587	0.895	5.525	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
38	-26.173	-17.741	0.051	5.551	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
39	-26.945	-18.221	-0.189	5.621	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
40	-22.787	-15.649	0.493	5.514	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
41	-19.002	-11.856	0.486	5.678	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
42	-24.588	-16.593	-0.400	5.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
43	-25.549	-16.646	-0.105	5.489	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
44	-22.884	-15.407	1.348	5.379	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
45	-25.613	-16.749	-0.057	5.483	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
46	-26.208	-17.008	-0.399	5.553	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
47	-25.773	-18.149	-0.267	5.615	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
48	-26.103	-18.206	-0.550	5.529	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
49	-26.430	-17.873	0.010	5.449	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
50	-25.567	-17.907	0.857	5.514	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r1h
Date:		Thu Nov 10 14:58:59 2011
***********************************************

Command line arguments:
-r 1r1h.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1r1h_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
Size=7269 points; Vol=908.625 A^3; Min=(23,36,26); Max=(41,52,41.5); Center=(30.4822,43.5304,34.4653); Extent=(18,16,15.5)

DOCKING SITE
Total volume 908.625 A^3
Cavity #1	Size=7269 points; Vol=908.625 A^3; Min=(23,36,26); Max=(41,52,41.5); Center=(30.4822,43.5304,34.4653); Extent=(18,16,15.5)

Cav = 7269; total = 7269
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r1h
Date:		Thu Nov 10 14:59:26 2011
***********************************************


Command line args:
 -i 1r1h_l.sd
 -r 1r1h.prm
 -p dock.prm
 -o 1r1h_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1r1h.prm
1r1h test protein

DOCKING SITE
Total volume 908.625 A^3
Cavity #1	Size=7269 points; Vol=908.625 A^3; Min=(23,36,26); Max=(41,52,41.5); Center=(30.4822,43.5304,34.4653); Extent=(18,16,15.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937166
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N7 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
1	-45.472	-44.082	0.524	1.132	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
2	-48.154	-44.809	-1.462	0.811	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
3	-25.506	-24.501	-0.686	2.264	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
4	-22.399	-24.156	3.614	4.267	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
5	-24.605	-24.030	-0.248	3.990	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
6	-41.645	-39.769	-0.005	1.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
7	-47.924	-42.638	-3.346	1.100	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
8	-39.703	-40.383	-0.903	1.143	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
9	-34.871	-33.575	-0.991	1.529	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
10	-25.875	-28.449	0.160	1.683	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
11	-30.893	-32.676	0.199	1.566	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
12	-40.264	-36.791	-3.145	0.975	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
13	-43.151	-38.210	-3.037	1.559	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
14	-38.537	-37.383	-4.342	1.535	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
15	-18.066	-22.255	1.004	8.552	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
16	-7.603	-11.617	2.072	4.184	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
17	-38.657	-39.556	2.788	1.302	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
18	-39.360	-37.140	-1.922	1.290	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
19	-32.646	-31.712	-0.624	2.150	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
20	-38.603	-36.669	-1.629	1.571	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
21	-20.433	-21.055	0.933	7.820	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
22	-39.954	-34.995	-3.093	1.966	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
23	-37.424	-37.931	0.790	1.506	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
24	-11.136	-15.269	1.803	3.849	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
25	-17.943	-20.344	4.194	8.145	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
26	-44.387	-42.608	0.153	0.963	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
27	-36.295	-32.494	-1.876	1.529	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
28	-40.001	-39.392	-1.341	1.262	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
29	-43.200	-47.189	2.416	1.096	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
30	-34.042	-30.407	-1.756	2.051	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
31	-20.724	-17.207	-4.141	8.522	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
32	-43.069	-39.321	-3.484	0.875	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
33	-41.101	-39.120	-3.652	1.457	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
34	-2.451	-3.708	3.020	2.220	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
35	-48.632	-43.825	-2.976	1.591	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
36	-30.467	-34.789	1.047	2.158	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
37	-17.377	-18.958	3.446	8.504	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
38	-30.222	-29.805	-0.088	2.192	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
39	-43.793	-46.000	0.506	0.976	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
40	-21.418	-24.778	1.426	2.134	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
41	-31.458	-31.681	2.100	2.112	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
42	-45.213	-44.390	1.063	1.190	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
43	-41.873	-40.092	0.096	1.681	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
44	-37.580	-35.559	-0.101	1.736	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
45	-19.072	-18.580	-1.244	2.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
46	-36.623	-32.480	-2.314	1.725	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
47	-38.937	-37.688	-0.942	0.984	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
48	-19.954	-21.251	-0.373	8.460	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
49	-35.169	-36.480	3.244	2.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N3 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O8 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
50	-28.291	-30.904	-0.563	1.788	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r55
Date:		Thu Nov 10 15:03:15 2011
***********************************************

Command line arguments:
-r 1r55.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_201:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1r55_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
Size=6500 points; Vol=812.5 A^3; Min=(3,6.5,18.5); Max=(16.5,20.5,32.5); Center=(8.97062,13.2921,24.5865); Extent=(13.5,14,14)

DOCKING SITE
Total volume 812.5 A^3
Cavity #1	Size=6500 points; Vol=812.5 A^3; Min=(3,6.5,18.5); Max=(16.5,20.5,32.5); Center=(8.97062,13.2921,24.5865); Extent=(13.5,14,14)

Cav = 6500; total = 6500
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r55
Date:		Thu Nov 10 15:03:31 2011
***********************************************


Command line args:
 -i 1r55_l.sd
 -r 1r55.prm
 -p dock.prm
 -o 1r55_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1r55.prm
1r55 test protein

DOCKING SITE
Total volume 812.5 A^3
Cavity #1	Size=6500 points; Vol=812.5 A^3; Min=(3,6.5,18.5); Max=(16.5,20.5,32.5); Center=(8.97062,13.2921,24.5865); Extent=(13.5,14,14)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_201:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937411
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
1	-20.823	-19.107	2.271	1.628	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
2	-17.252	-8.829	-4.707	5.641	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
3	-26.756	-16.690	-5.519	3.546	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
4	-9.253	-6.375	-1.400	2.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
5	-18.147	-11.203	-3.321	6.897	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
6	-11.835	-8.642	1.145	6.867	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
7	-14.995	-8.508	-1.672	6.731	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
8	-14.137	-14.024	3.953	6.753	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
9	-19.187	-11.445	-3.428	6.999	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
10	-15.524	-7.116	-7.511	5.988	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
11	-17.189	-13.146	-0.546	2.037	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
12	-20.033	-17.416	0.579	2.021	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
13	-24.723	-20.240	-4.142	2.154	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
14	-26.642	-22.507	-0.981	1.298	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
15	-19.468	-14.446	-1.167	1.968	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
16	-27.170	-20.330	-2.066	1.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
17	-15.050	-10.636	-3.364	4.536	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
18	-8.631	-8.554	-3.741	2.742	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
19	-16.322	-20.941	0.093	1.674	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
20	-17.744	-15.444	-2.073	1.897	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
21	-25.354	-17.655	-7.470	3.757	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
22	-23.973	-19.891	0.221	1.964	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
23	-15.739	-19.376	-0.907	1.878	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
24	-17.121	-11.503	-0.745	6.864	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
25	-18.763	-15.027	-2.814	2.374	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
26	-16.420	-8.206	-5.013	5.576	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
27	-21.814	-10.533	-6.753	4.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
28	-9.712	-5.641	-0.774	2.512	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
29	-9.344	-4.929	-3.565	6.736	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
30	-8.837	-5.742	-6.810	5.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
31	-14.297	-5.631	-5.171	6.340	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
32	-23.205	-15.740	-3.775	1.980	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
33	-24.492	-16.820	-3.630	1.756	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
34	-18.759	-13.209	-2.340	6.945	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
35	-15.134	-7.248	-4.704	5.941	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
36	-19.061	-12.803	-2.169	6.990	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
37	-3.275	0.357	0.356	5.922	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
38	-27.134	-21.264	-1.946	0.839	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
39	-10.694	-3.983	-3.263	6.356	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
40	-9.932	-5.627	-4.245	6.123	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
41	-16.486	-14.629	-1.428	1.792	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
42	-6.303	0.128	-5.861	5.053	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
43	-29.733	-22.711	-3.434	1.845	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
44	-15.584	-13.666	-1.593	6.937	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
45	-32.363	-21.477	-6.425	3.728	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
46	-19.575	-7.413	-8.130	6.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
47	-27.764	-21.563	-2.620	0.983	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
48	-14.280	-13.067	-0.919	6.706	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
49	-22.343	-16.117	-1.361	6.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O6 makes too few bonds
50	-15.319	-7.458	-4.530	6.008	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r58
Date:		Thu Nov 10 15:06:53 2011
***********************************************

Command line arguments:
-r 1r58.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_480:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_481:MN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1r58_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6486 points; Vol=810.75 A^3; Min=(9,24.5,11.5); Max=(25.5,37.5,23.5); Center=(16.5879,31.5032,17.5237); Extent=(16.5,13,12)

DOCKING SITE
Total volume 810.75 A^3
Cavity #1	Size=6486 points; Vol=810.75 A^3; Min=(9,24.5,11.5); Max=(25.5,37.5,23.5); Center=(16.5879,31.5032,17.5237); Extent=(16.5,13,12)

Cav = 6486; total = 6486
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r58
Date:		Thu Nov 10 15:07:10 2011
***********************************************


Command line args:
 -i 1r58_l.sd
 -r 1r58.prm
 -p dock.prm
 -o 1r58_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1r58.prm
1r58 test protein

DOCKING SITE
Total volume 810.75 A^3
Cavity #1	Size=6486 points; Vol=810.75 A^3; Min=(9,24.5,11.5); Max=(25.5,37.5,23.5); Center=(16.5879,31.5032,17.5237); Extent=(16.5,13,12)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mn
RbtMOL2FileSource: INFO Atomic number = 25
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_480:MN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MN_481:MN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937630

END OF RUN
molv_	rms rms	rmc rmc
1	-26.721	-15.784	-11.203	1.254	0.000
2	-14.649	-6.104	-9.054	8.094	0.000
3	-22.719	-14.643	-8.391	2.308	0.000
4	-32.222	-27.083	-5.719	1.814	0.000
5	-35.650	-32.347	-3.642	1.077	0.000
6	-29.460	-25.351	-4.382	1.668	0.000
7	-23.374	-16.435	-7.295	3.151	0.000
8	-31.881	-30.661	-1.797	2.412	0.000
9	-34.529	-25.480	-9.285	2.148	0.000
10	-20.109	-12.657	-7.964	3.889	0.000
11	-18.174	-8.879	-9.785	4.351	0.000
12	-24.308	-16.949	-7.850	1.561	0.000
13	-26.042	-19.958	-6.455	1.358	0.000
14	-30.879	-23.849	-7.255	1.288	0.000
15	-30.189	-22.743	-7.991	2.398	0.000
16	-17.415	-7.957	-9.713	5.070	0.000
17	-34.885	-30.560	-4.681	1.827	0.000
18	-23.661	-14.933	-9.090	2.393	0.000
19	-32.813	-28.002	-5.035	0.962	0.000
20	-30.692	-19.933	-10.988	1.218	0.000
21	-29.904	-24.206	-6.017	1.266	0.000
22	-22.589	-11.606	-11.595	4.359	0.000
23	-17.194	-8.831	-8.594	4.568	0.000
24	-29.215	-24.421	-5.039	2.204	0.000
25	-29.982	-23.058	-7.232	2.311	0.000
26	-18.172	-6.673	-11.745	4.518	0.000
27	-20.230	-11.362	-9.457	2.839	0.000
28	-26.610	-21.088	-6.570	1.621	0.000
29	-25.172	-15.335	-10.363	2.189	0.000
30	-20.890	-13.738	-7.682	2.930	0.000
31	-24.310	-15.898	-8.994	2.331	0.000
32	-29.707	-22.535	-7.411	2.200	0.000
33	-34.675	-29.344	-5.691	2.151	0.000
34	-14.668	-3.658	-11.259	7.331	0.000
35	-15.173	-2.224	-13.185	8.273	0.000
36	-20.118	-12.754	-7.665	2.885	0.000
37	-24.341	-15.908	-8.992	3.089	0.000
38	-16.946	-7.372	-9.796	4.333	0.000
39	-34.025	-28.031	-6.698	1.537	0.000
40	-30.071	-28.384	-2.176	1.223	0.000
41	-32.200	-28.855	-3.637	2.256	0.000
42	-34.457	-27.189	-8.060	2.158	0.000
43	-23.730	-13.007	-11.278	3.985	0.000
44	-28.178	-27.561	-0.992	1.344	0.000
45	-26.243	-21.682	-6.331	1.342	0.000
46	-36.736	-32.964	-4.271	1.402	0.000
47	-26.559	-19.321	-7.513	2.584	0.000
48	-31.569	-25.528	-6.505	2.197	0.000
49	-24.263	-18.193	-6.396	1.437	0.000
50	-19.491	-9.355	-10.369	4.304	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r9o
Date:		Thu Nov 10 15:09:35 2011
***********************************************

Command line arguments:
-r 1r9o.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_500:FE

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1r9o_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
Size=4733 points; Vol=591.625 A^3; Min=(1.5,25.5,-6.5); Max=(14.5,41,4.5); Center=(8.00106,33.2492,-2.35168); Extent=(13,15.5,11)

DOCKING SITE
Total volume 591.625 A^3
Cavity #1	Size=4733 points; Vol=591.625 A^3; Min=(1.5,25.5,-6.5); Max=(14.5,41,4.5); Center=(8.00106,33.2492,-2.35168); Extent=(13,15.5,11)

Cav = 4733; total = 4733
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1r9o
Date:		Thu Nov 10 15:09:48 2011
***********************************************


Command line args:
 -i 1r9o_l.sd
 -r 1r9o.prm
 -p dock.prm
 -o 1r9o_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1r9o.prm
1r9o test protein

DOCKING SITE
Total volume 591.625 A^3
Cavity #1	Size=4733 points; Vol=591.625 A^3; Min=(1.5,25.5,-6.5); Max=(14.5,41,4.5); Center=(8.00106,33.2492,-2.35168); Extent=(13,15.5,11)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Fe
RbtMOL2FileSource: INFO Atomic number = 26
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:HEM_500:FE

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937788
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
1	-17.780	-17.882	0.092	1.385	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
2	-11.537	-10.682	-0.909	2.194	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
3	-17.963	-17.944	-0.029	1.969	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
4	-17.862	-18.172	0.255	1.050	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
5	-17.759	-17.823	0.054	0.678	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
6	-18.004	-17.863	-0.150	1.825	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
7	-17.312	-16.793	-0.529	2.188	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
8	-17.934	-18.056	0.064	0.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
9	-10.480	-17.876	-0.128	1.986	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
10	-16.112	-16.097	-0.026	1.134	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
11	-17.752	-17.764	0.002	1.392	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
12	-17.699	-17.974	0.265	1.562	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
13	-10.335	-9.866	-0.529	2.359	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
14	-18.076	-17.884	-0.202	1.837	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
15	-17.709	-17.518	-0.202	2.299	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
16	-17.648	-17.844	0.186	1.567	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
17	-17.790	-17.833	0.033	1.388	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
18	-17.898	-17.743	-0.168	2.169	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
19	-17.722	-18.073	0.297	1.072	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
20	-17.903	-17.852	-0.063	2.291	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
21	-16.201	-16.043	-0.211	1.483	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
22	-9.832	-16.817	-0.539	2.188	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
23	-17.980	-17.989	-0.005	1.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
24	-17.884	-17.758	-0.138	1.967	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
25	-17.955	-17.936	-0.029	1.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
26	-13.813	-12.925	-0.943	7.145	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
27	-15.986	-15.872	-0.138	1.181	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
28	-9.323	-8.186	-1.149	6.871	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
29	-16.215	-16.011	-0.213	1.476	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
30	-14.491	-14.301	-0.244	1.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
31	-13.961	-12.995	-0.978	7.185	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
32	-17.427	-17.302	-0.180	0.669	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
33	-12.716	-12.716	-0.016	2.231	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
34	-17.429	-17.549	0.106	1.555	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
35	-17.953	-17.898	-0.110	1.980	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
36	-17.989	-17.820	-0.224	2.173	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
37	-12.959	-12.044	-0.968	1.943	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
38	-17.895	-18.169	0.257	1.041	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
39	-17.700	-17.946	0.234	1.568	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
40	-18.054	-17.760	-0.304	2.183	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
41	-12.310	-11.929	-0.392	1.458	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
42	-17.557	-17.881	0.268	1.557	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
43	-17.877	-17.742	-0.188	2.165	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
44	-17.362	-17.256	-0.116	1.355	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
45	-12.836	-11.879	-1.011	2.600	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
46	-17.119	-16.525	-0.604	2.163	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
47	-17.769	-17.892	0.113	1.380	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
48	-17.914	-18.009	0.039	0.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
49	-17.976	-17.931	-0.055	1.962	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
50	-18.024	-17.844	-0.197	1.835	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1s19
Date:		Thu Nov 10 15:10:41 2011
***********************************************

Command line arguments:
-r 1s19.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1s19_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=7495 points; Vol=936.875 A^3; Min=(0.5,13,28); Max=(20,31.5,40); Center=(10.6147,23.3592,34.1196); Extent=(19.5,18.5,12)

DOCKING SITE
Total volume 936.875 A^3
Cavity #1	Size=7495 points; Vol=936.875 A^3; Min=(0.5,13,28); Max=(20,31.5,40); Center=(10.6147,23.3592,34.1196); Extent=(19.5,18.5,12)

Cav = 7495; total = 7495
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1s19
Date:		Thu Nov 10 15:11:02 2011
***********************************************


Command line args:
 -i 1s19_l.sd
 -r 1s19.prm
 -p dock.prm
 -o 1s19_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1s19.prm
1s19 test protein

DOCKING SITE
Total volume 936.875 A^3
Cavity #1	Size=7495 points; Vol=936.875 A^3; Min=(0.5,13,28); Max=(20,31.5,40); Center=(10.6147,23.3592,34.1196); Extent=(19.5,18.5,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937863

END OF RUN
molv_	rms rms	rmc rmc
1	-47.260	-29.098	-4.766	0.747	0.000
2	-47.316	-31.702	-3.877	0.568	0.000
3	-33.826	-24.327	-1.437	1.500	0.000
4	-38.586	-24.850	-3.313	0.705	0.000
5	-52.644	-28.193	-7.384	1.244	0.000
6	-45.642	-24.479	-3.517	1.013	0.000
7	-50.222	-31.502	-4.831	0.694	0.000
8	-42.418	-25.337	-4.920	1.000	0.000
9	-41.603	-27.028	-6.219	1.207	0.000
10	-46.260	-33.089	-4.736	0.558	0.000
11	-43.349	-25.476	-0.800	1.781	0.000
12	-50.546	-31.599	-4.574	0.936	0.000
13	-52.193	-33.218	-4.168	0.774	0.000
14	-50.723	-29.316	-4.017	0.928	0.000
15	-52.371	-35.479	-6.751	0.865	0.000
16	-51.144	-28.583	-5.411	0.750	0.000
17	-34.776	-31.117	-0.372	1.625	0.000
18	-46.581	-27.376	-7.100	1.176	0.000
19	-45.633	-27.896	-1.058	1.597	0.000
20	-47.917	-30.576	-4.625	0.746	0.000
21	-55.994	-34.188	-7.106	0.755	0.000
22	-53.133	-29.348	-7.242	1.196	0.000
23	-22.107	-3.865	-3.703	9.356	0.000
24	-39.283	-30.042	-2.717	0.891	0.000
25	-43.686	-30.760	-6.170	0.720	0.000
26	-48.879	-26.539	-5.999	0.934	0.000
27	-40.010	-26.749	-2.706	0.861	0.000
28	-37.860	-27.174	-6.634	1.168	0.000
29	-56.667	-32.020	-7.876	0.955	0.000
30	-48.469	-23.792	-7.221	1.234	0.000
31	-46.333	-30.934	-5.072	0.653	0.000
32	-49.419	-25.509	-6.709	1.264	0.000
33	-57.392	-33.210	-7.216	0.897	0.000
34	-56.367	-32.823	-7.047	0.788	0.000
35	-20.696	-3.378	-4.727	9.514	0.000
36	-47.295	-32.520	-4.266	0.760	0.000
37	-44.015	-27.593	-5.436	1.247	0.000
38	-29.989	-20.576	-4.440	1.210	0.000
39	-49.130	-32.659	-7.698	0.937	0.000
40	-36.206	-13.654	-5.092	1.661	0.000
41	-49.401	-31.229	-6.275	1.163	0.000
42	-32.946	-12.435	-3.009	9.495	0.000
43	-43.572	-29.527	-6.794	1.187	0.000
44	-52.901	-32.873	-3.610	1.014	0.000
45	-50.051	-35.515	-5.194	0.719	0.000
46	-52.139	-27.679	-7.925	1.297	0.000
47	-37.607	-25.296	0.683	1.768	0.000
48	-27.605	-13.065	-1.528	9.533	0.000
49	-51.032	-28.009	-5.593	1.284	0.000
50	-46.223	-28.695	-4.670	0.624	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1s3v
Date:		Thu Nov 10 15:15:14 2011
***********************************************

Command line arguments:
-r 1s3v.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1s3v_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N39 makes too many bonds
Size=6969 points; Vol=871.125 A^3; Min=(-10.5,18.5,-3); Max=(4.5,35.5,9); Center=(-3.2151,27.0049,3.2943); Extent=(15,17,12)

DOCKING SITE
Total volume 871.125 A^3
Cavity #1	Size=6969 points; Vol=871.125 A^3; Min=(-10.5,18.5,-3); Max=(4.5,35.5,9); Center=(-3.2151,27.0049,3.2943); Extent=(15,17,12)

Cav = 6969; total = 6969
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1s3v
Date:		Thu Nov 10 15:15:31 2011
***********************************************


Command line args:
 -i 1s3v_l.sd
 -r 1s3v.prm
 -p dock.prm
 -o 1s3v_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1s3v.prm
1s3v test protein

DOCKING SITE
Total volume 871.125 A^3
Cavity #1	Size=6969 points; Vol=871.125 A^3; Min=(-10.5,18.5,-3); Max=(4.5,35.5,9); Center=(-3.2151,27.0049,3.2943); Extent=(15,17,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N39 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938131
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N39 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N39 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
1	-29.654	-27.795	-0.304	1.451	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
2	-32.706	-28.632	-0.778	0.586	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
3	-16.733	-13.087	-0.318	2.538	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
4	-35.982	-28.687	-0.619	0.618	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
5	-21.011	-20.947	0.475	3.460	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
6	-35.559	-28.092	-0.794	2.629	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
7	-20.538	-16.312	-0.180	8.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
8	-23.186	-16.458	-0.094	7.923	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
9	-18.494	-12.763	-0.481	3.883	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
10	-32.045	-25.600	0.222	2.736	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
11	-21.750	-16.442	1.360	4.820	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
12	-32.684	-28.469	-0.896	0.660	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
13	-15.236	-13.034	1.802	3.857	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
14	-35.064	-27.489	-0.843	0.686	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
15	-35.329	-27.874	-0.771	0.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
16	-20.271	-20.890	4.596	3.963	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
17	-15.514	-14.817	4.604	8.084	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
18	-33.886	-26.924	-0.380	1.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
19	-16.173	-13.461	0.590	7.192	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
20	-26.888	-26.143	-0.245	2.789	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
21	-16.848	-11.379	-0.178	4.047	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
22	-16.336	-14.225	-0.529	2.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
23	-16.428	-13.789	2.643	8.186	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
24	-17.229	-12.283	1.640	7.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
25	-20.626	-23.235	1.512	1.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
26	-17.638	-15.361	1.702	3.796	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
27	-30.638	-28.088	-0.947	0.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
28	-21.304	-20.326	-0.425	2.693	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
29	-15.284	-14.392	-0.319	3.622	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
30	-20.463	-14.119	0.365	8.012	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
31	-28.282	-21.547	-0.035	3.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
32	-35.692	-28.135	-0.887	2.625	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
33	-25.910	-21.904	2.459	3.787	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
34	-17.787	-15.258	1.457	7.944	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
35	-19.997	-17.757	1.788	2.823	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
36	-22.547	-18.501	0.937	2.757	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
37	-15.828	-12.975	3.809	8.128	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
38	-23.653	-24.154	-0.313	1.344	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
39	-26.262	-22.010	0.953	3.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
40	-22.935	-15.965	-0.241	4.030	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
41	-27.911	-24.025	-0.562	1.358	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
42	-22.055	-20.684	0.520	3.240	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
43	-34.758	-27.520	-0.567	2.589	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
44	-15.327	-12.610	3.963	7.293	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
45	-15.431	-10.319	1.404	7.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
46	-33.773	-27.813	-0.759	0.710	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
47	-11.977	-13.334	0.229	7.547	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
48	-12.802	-14.549	2.401	8.010	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
49	-19.328	-13.826	1.118	7.864	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N19 makes too many bonds
50	-20.758	-14.476	-0.986	3.606	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sg0
Date:		Thu Nov 10 15:18:06 2011
***********************************************

Command line arguments:
-r 1sg0.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_231:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_232:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1sg0_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4367 points; Vol=545.875 A^3; Min=(28.5,12,25.5); Max=(45.5,21,37.5); Center=(36.392,16.4205,31.4774); Extent=(17,9,12)

DOCKING SITE
Total volume 545.875 A^3
Cavity #1	Size=4367 points; Vol=545.875 A^3; Min=(28.5,12,25.5); Max=(45.5,21,37.5); Center=(36.392,16.4205,31.4774); Extent=(17,9,12)

Cav = 4367; total = 4367
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sg0
Date:		Thu Nov 10 15:18:18 2011
***********************************************


Command line args:
 -i 1sg0_l.sd
 -r 1sg0.prm
 -p dock.prm
 -o 1sg0_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1sg0.prm
1sg0 test protein

DOCKING SITE
Total volume 545.875 A^3
Cavity #1	Size=4367 points; Vol=545.875 A^3; Min=(28.5,12,25.5); Max=(45.5,21,37.5); Center=(36.392,16.4205,31.4774); Extent=(17,9,12)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_231:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_232:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938298

END OF RUN
molv_	rms rms	rmc rmc
1	-41.421	-27.901	-3.307	2.436	0.000
2	-40.090	-26.334	-3.558	1.548	0.000
3	-39.001	-25.944	-2.826	7.825	0.000
4	-39.647	-27.789	-1.640	7.485	0.000
5	-43.028	-31.232	-1.999	2.578	0.000
6	-44.152	-30.580	-3.413	2.228	0.000
7	-43.504	-30.226	-3.078	1.018	0.000
8	-37.802	-27.183	-3.305	1.114	0.000
9	-39.492	-27.295	-1.974	7.456	0.000
10	-39.984	-27.927	-1.840	7.469	0.000
11	-39.977	-26.922	-2.854	7.612	0.000
12	-44.398	-30.359	-3.816	2.534	0.000
13	-35.752	-27.513	-0.936	2.166	0.000
14	-39.827	-31.101	-0.646	2.429	0.000
15	-39.288	-27.536	-1.542	7.523	0.000
16	-42.112	-28.768	-3.139	3.140	0.000
17	-39.131	-27.610	-1.611	2.249	0.000
18	-41.440	-27.666	-3.543	2.181	0.000
19	-35.680	-25.367	-2.981	2.882	0.000
20	-38.086	-25.374	-2.521	7.576	0.000
21	-38.252	-31.281	-3.796	2.473	0.000
22	-39.324	-27.990	-3.257	2.434	0.000
23	-42.970	-31.080	-3.319	0.642	0.000
24	-40.294	-28.788	-3.066	1.089	0.000
25	-44.430	-30.354	-3.885	2.534	0.000
26	-41.562	-27.334	-3.990	2.585	0.000
27	-41.623	-27.392	-3.997	2.558	0.000
28	-40.115	-27.560	-2.320	2.442	0.000
29	-36.138	-21.975	-3.930	7.401	0.000
30	-41.179	-29.170	-3.621	2.525	0.000
31	-41.746	-30.473	-2.722	2.089	0.000
32	-32.817	-26.051	-1.589	7.699	0.000
33	-40.598	-28.374	-1.997	1.647	0.000
34	-39.224	-27.565	-1.479	7.536	0.000
35	-41.712	-27.663	-3.813	2.482	0.000
36	-35.864	-25.405	-0.573	7.722	0.000
37	-44.302	-30.353	-3.746	2.534	0.000
38	-42.870	-31.074	-1.930	2.274	0.000
39	-43.016	-31.200	-2.025	2.578	0.000
40	-39.120	-26.626	-2.834	7.331	0.000
41	-43.780	-30.222	-3.355	1.594	0.000
42	-39.440	-27.696	-1.892	0.769	0.000
43	-42.552	-28.666	-3.681	2.177	0.000
44	-41.577	-30.408	-3.853	2.540	0.000
45	-42.825	-32.874	-1.906	2.554	0.000
46	-42.994	-29.428	-3.349	1.624	0.000
47	-41.070	-27.480	-3.389	1.486	0.000
48	-36.076	-22.409	-3.450	7.432	0.000
49	-37.107	-24.901	-2.010	7.653	0.000
50	-43.947	-30.249	-3.777	2.541	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sj0
Date:		Thu Nov 10 15:20:26 2011
***********************************************

Command line arguments:
-r 1sj0.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1sj0_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
Size=7436 points; Vol=929.5 A^3; Min=(21.5,-8,14); Max=(39,4.5,33); Center=(31.2281,-1.76715,24.3749); Extent=(17.5,12.5,19)

DOCKING SITE
Total volume 929.5 A^3
Cavity #1	Size=7436 points; Vol=929.5 A^3; Min=(21.5,-8,14); Max=(39,4.5,33); Center=(31.2281,-1.76715,24.3749); Extent=(17.5,12.5,19)

Cav = 7436; total = 7436
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sj0
Date:		Thu Nov 10 15:20:47 2011
***********************************************


Command line args:
 -i 1sj0_l.sd
 -r 1sj0.prm
 -p dock.prm
 -o 1sj0_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1sj0.prm
1sj0 test protein

DOCKING SITE
Total volume 929.5 A^3
Cavity #1	Size=7436 points; Vol=929.5 A^3; Min=(21.5,-8,14); Max=(39,4.5,33); Center=(31.2281,-1.76715,24.3749); Extent=(17.5,12.5,19)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938447
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N47 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
1	-31.738	-30.957	-0.788	2.207	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
2	-39.223	-33.444	-3.406	2.150	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
3	-32.010	-29.434	-2.586	1.979	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
4	-24.298	-21.630	-2.991	5.464	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
5	-36.113	-33.464	-2.656	1.437	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
6	-37.530	-34.440	-3.100	1.146	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
7	-38.452	-37.296	-1.220	0.955	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
8	-33.124	-30.469	-2.981	1.891	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
9	-33.773	-27.924	-3.484	1.196	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
10	-37.596	-31.584	-3.647	1.849	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
11	-31.173	-26.048	-2.759	5.275	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
12	-34.602	-29.631	-2.598	1.503	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
13	-35.796	-30.463	-2.960	0.819	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
14	-40.188	-34.773	-3.096	1.719	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
15	-36.221	-34.455	-2.102	1.214	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
16	-27.055	-27.492	0.414	1.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
17	-39.940	-34.381	-3.216	1.907	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
18	-36.194	-33.632	-2.933	1.425	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
19	-37.666	-32.547	-2.751	1.921	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
20	-33.839	-30.463	-1.007	1.553	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
21	-40.815	-34.320	-4.125	1.358	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
22	-26.888	-24.356	-2.856	2.034	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
23	-32.417	-29.248	-0.797	1.667	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
24	-35.477	-34.025	-1.973	1.879	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
25	-38.081	-34.756	-3.649	0.589	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
26	-34.233	-28.405	-3.471	1.502	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
27	-38.006	-34.042	-1.604	1.714	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
28	-30.689	-24.617	-3.704	5.350	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
29	-27.440	-23.101	-1.965	1.594	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
30	-34.622	-32.166	-2.877	2.253	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
31	-40.109	-33.277	-4.458	1.767	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
32	-33.479	-30.575	-2.965	1.601	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
33	-33.692	-30.741	-3.283	1.312	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
34	-35.550	-35.560	-0.320	1.037	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
35	-35.713	-30.232	-3.108	1.382	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
36	-41.886	-37.354	-2.159	1.364	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
37	-38.086	-32.945	-2.771	1.907	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
38	-30.344	-26.603	-1.370	5.355	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
39	-37.404	-33.998	-1.034	1.403	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
40	-36.099	-29.547	-4.178	1.762	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
41	-39.577	-34.201	-3.015	1.929	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
42	-36.109	-32.607	-1.134	1.536	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
43	-36.768	-31.838	-2.562	1.675	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
44	-37.155	-33.712	-3.451	1.352	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
45	-38.307	-32.486	-3.449	0.818	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
46	-38.832	-34.947	-3.892	0.880	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
47	-30.727	-25.314	-3.047	5.511	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
48	-39.995	-33.160	-4.462	1.745	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
49	-38.152	-34.261	-4.225	1.559	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N30 makes too many bonds
50	-32.282	-28.889	-3.405	1.701	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sq5
Date:		Thu Nov 10 15:23:01 2011
***********************************************

Command line arguments:
-r 1sq5.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1sq5_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
Size=4701 points; Vol=587.625 A^3; Min=(45,0,2.5); Max=(60,12,12); Center=(52.4237,5.8913,7.44831); Extent=(15,12,9.5)

DOCKING SITE
Total volume 587.625 A^3
Cavity #1	Size=4701 points; Vol=587.625 A^3; Min=(45,0,2.5); Max=(60,12,12); Center=(52.4237,5.8913,7.44831); Extent=(15,12,9.5)

Cav = 4701; total = 4701
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sq5
Date:		Thu Nov 10 15:23:33 2011
***********************************************


Command line args:
 -i 1sq5_l.sd
 -r 1sq5.prm
 -p dock.prm
 -o 1sq5_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1sq5.prm
1sq5 test protein

DOCKING SITE
Total volume 587.625 A^3
Cavity #1	Size=4701 points; Vol=587.625 A^3; Min=(45,0,2.5); Max=(60,12,12); Center=(52.4237,5.8913,7.44831); Extent=(15,12,9.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938613
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O31 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
1	-18.436	-7.847	-2.829	6.194	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
2	-24.025	-11.180	-4.815	5.740	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
3	-25.070	-11.865	-5.045	5.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
4	-15.831	-6.549	-1.471	5.780	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
5	-20.331	-6.897	-5.639	4.063	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
6	-16.541	-2.493	-5.430	5.270	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
7	-21.310	-9.215	-3.219	4.501	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
8	-21.718	-9.132	-3.683	5.567	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
9	-20.138	-7.041	-4.280	6.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
10	-17.808	-7.234	-3.945	5.682	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
11	-20.488	-9.650	-2.644	5.996	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
12	-16.979	-3.348	-4.208	2.981	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
13	-18.731	-5.909	-4.559	2.921	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
14	-17.801	-6.237	-3.551	6.044	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
15	-21.326	-9.885	-3.415	6.132	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
16	-21.581	-2.368	-10.211	2.795	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
17	-25.050	-12.822	-3.508	5.724	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
18	-18.916	-7.137	-3.257	2.496	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
19	-25.814	-13.076	-3.793	5.585	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
20	-22.050	-9.814	-4.232	5.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
21	-22.091	-9.103	-5.154	6.199	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
22	-21.321	-6.621	-5.447	2.874	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
23	-25.620	-11.842	-4.187	5.421	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
24	-19.201	-4.290	-7.525	2.831	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
25	-19.629	-8.231	-3.868	5.751	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
26	-21.538	-8.259	-4.241	5.859	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
27	-24.948	-16.802	-0.354	3.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
28	-17.454	-2.966	-7.557	5.339	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
29	-22.276	-10.439	-3.300	5.769	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
30	-18.628	-6.579	-4.528	5.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
31	-20.588	-6.930	-5.444	3.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
32	-21.689	-8.853	-5.313	5.200	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
33	-27.910	-16.606	-1.991	5.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
34	-23.306	-11.039	-4.422	5.572	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
35	-18.019	-6.903	-4.053	6.329	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
36	-17.956	-5.637	-4.653	2.767	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
37	-20.890	-3.582	-8.243	2.175	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
38	-22.073	-9.459	-3.814	5.678	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
39	-21.274	-9.102	-4.216	6.701	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
40	-25.944	-13.483	-6.368	2.213	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
41	-20.570	-6.695	-5.835	2.895	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
42	-25.192	-11.695	-6.852	5.145	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
43	-23.491	-8.275	-7.367	5.255	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
44	-18.129	-4.667	-4.021	5.797	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
45	-15.315	-7.359	-1.036	3.650	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
46	-15.975	-2.524	-4.189	4.284	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
47	-21.718	-5.386	-8.016	2.207	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
48	-21.007	-10.378	-1.707	6.112	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
49	-20.445	-12.646	-1.263	5.417	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
50	-21.790	-10.523	-3.639	1.480	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sqn
Date:		Thu Nov 10 15:27:33 2011
***********************************************

Command line arguments:
-r 1sqn.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_704:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_704:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_788:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_788:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_836:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_836:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1sqn_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4619 points; Vol=577.375 A^3; Min=(5.5,20,-0.5); Max=(17.5,30,15.5); Center=(11.3464,25.105,8.43483); Extent=(12,10,16)

DOCKING SITE
Total volume 577.375 A^3
Cavity #1	Size=4619 points; Vol=577.375 A^3; Min=(5.5,20,-0.5); Max=(17.5,30,15.5); Center=(11.3464,25.105,8.43483); Extent=(12,10,16)

Cav = 4619; total = 4619
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1sqn
Date:		Thu Nov 10 15:27:45 2011
***********************************************


Command line args:
 -i 1sqn_l.sd
 -r 1sqn.prm
 -p dock.prm
 -o 1sqn_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1sqn.prm
1sqn test protein

DOCKING SITE
Total volume 577.375 A^3
Cavity #1	Size=4619 points; Vol=577.375 A^3; Min=(5.5,20,-0.5); Max=(17.5,30,15.5); Center=(11.3464,25.105,8.43483); Extent=(12,10,16)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_704:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_704:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_788:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_788:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_836:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_836:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938865

END OF RUN
molv_	rms rms	rmc rmc
1	-26.642	-22.502	-1.183	0.466	0.000
2	-26.700	-22.573	-1.175	0.438	0.000
3	-26.633	-22.524	-1.165	0.420	0.000
4	-26.962	-22.895	-1.116	1.446	0.000
5	-26.607	-22.507	-1.144	0.419	0.000
6	-26.621	-22.917	-0.753	0.486	0.000
7	-26.031	-21.890	-1.182	0.742	0.000
8	-18.070	-14.070	-1.047	2.852	0.000
9	-26.511	-22.378	-1.182	0.373	0.000
10	-26.662	-22.675	-1.042	1.456	0.000
11	-26.028	-22.908	-0.175	0.464	0.000
12	-26.372	-22.663	-0.755	0.403	0.000
13	-26.414	-22.296	-1.167	0.365	0.000
14	-26.601	-22.469	-1.186	0.471	0.000
15	-19.333	-15.619	-0.764	3.046	0.000
16	-26.980	-22.984	-1.042	1.452	0.000
17	-26.549	-22.422	-1.182	0.438	0.000
18	-26.666	-22.547	-1.179	0.420	0.000
19	-26.498	-22.418	-1.132	0.415	0.000
20	-27.102	-23.096	-1.049	1.440	0.000
21	-25.946	-22.842	-0.171	0.439	0.000
22	-26.616	-22.488	-1.177	0.445	0.000
23	-26.504	-22.422	-1.134	0.407	0.000
24	28.091	31.587	-0.573	6.769	0.000
25	-26.568	-22.863	-0.757	0.447	0.000
26	-26.675	-22.534	-1.185	0.469	0.000
27	-13.440	-9.322	-1.173	6.581	0.000
28	-5.969	-1.947	-1.141	6.710	0.000
29	-27.105	-23.108	-1.042	1.443	0.000
30	-26.464	-22.356	-1.165	0.383	0.000
31	-20.731	-16.606	-1.175	2.733	0.000
32	-26.878	-22.829	-1.093	1.459	0.000
33	-26.378	-22.712	-0.715	0.407	0.000
34	-17.959	-14.382	-0.635	2.846	0.000
35	-26.648	-22.508	-1.186	0.447	0.000
36	-27.015	-23.027	-1.040	1.433	0.000
37	-26.518	-22.402	-1.186	0.403	0.000
38	-24.546	-20.873	-0.722	1.409	0.000
39	-26.336	-22.248	-1.145	0.360	0.000
40	-26.671	-22.546	-1.181	0.451	0.000
41	-5.981	-1.954	-1.142	6.708	0.000
42	-26.397	-22.708	-0.748	0.421	0.000
43	-26.640	-22.516	-1.172	0.422	0.000
44	-26.628	-22.502	-1.175	0.427	0.000
45	-26.577	-22.448	-1.185	0.477	0.000
46	-26.631	-22.521	-1.156	0.447	0.000
47	-26.719	-22.592	-1.176	0.427	0.000
48	-26.988	-23.002	-1.035	1.444	0.000
49	-26.607	-22.908	-0.748	0.488	0.000
50	-26.514	-22.811	-0.755	0.473	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t40
Date:		Thu Nov 10 14:29:38 2011
***********************************************

Command line arguments:
-r 1t40.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1t40_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds
Size=5910 points; Vol=738.75 A^3; Min=(11.5,-15,5); Max=(22.5,0.5,22.5); Center=(16.4799,-7.56108,14.5838); Extent=(11,15.5,17.5)

DOCKING SITE
Total volume 738.75 A^3
Cavity #1	Size=5910 points; Vol=738.75 A^3; Min=(11.5,-15,5); Max=(22.5,0.5,22.5); Center=(16.4799,-7.56108,14.5838); Extent=(11,15.5,17.5)

Cav = 5910; total = 5910
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t40
Date:		Thu Nov 10 14:29:53 2011
***********************************************


Command line args:
 -i 1t40_l.sd
 -r 1t40.prm
 -p dock.prm
 -o 1t40_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1t40.prm
1t40 test protein

DOCKING SITE
Total volume 738.75 A^3
Cavity #1	Size=5910 points; Vol=738.75 A^3; Min=(11.5,-15,5); Max=(22.5,0.5,22.5); Center=(16.4799,-7.56108,14.5838); Extent=(11,15.5,17.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935393
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O35 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
1	-29.608	-22.663	1.877	3.150	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
2	-31.650	-26.966	3.235	2.260	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
3	-38.118	-28.947	-0.544	1.155	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
4	-24.117	-17.880	3.431	4.786	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
5	-25.485	-16.863	-0.489	3.363	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
6	-29.751	-23.297	-0.213	1.109	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
7	-29.502	-23.256	2.021	3.116	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
8	-27.092	-24.695	5.197	3.100	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
9	-31.404	-24.465	2.274	3.000	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
10	-27.969	-22.006	3.318	3.292	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
11	-25.690	-18.539	1.453	3.220	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
12	-26.007	-22.017	2.679	3.222	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
13	-32.910	-23.827	-0.869	1.224	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
14	-34.198	-26.510	-0.748	1.187	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
15	-27.535	-25.671	4.702	2.482	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
16	-43.001	-34.975	-0.649	0.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
17	-27.517	-20.878	2.675	3.585	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
18	-36.644	-31.302	1.564	0.798	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
19	-33.119	-26.416	2.576	1.807	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
20	-25.162	-16.880	0.021	8.157	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
21	-41.679	-35.080	-0.608	0.710	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
22	-28.136	-22.028	3.149	3.245	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
23	-23.396	-17.884	3.169	8.235	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
24	-30.587	-23.288	2.038	3.144	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
25	-28.845	-19.264	-0.463	3.154	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
26	-22.520	-16.005	2.065	3.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
27	-22.076	-17.389	3.832	3.554	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
28	-24.543	-18.140	2.930	3.574	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
29	-25.643	-19.467	1.343	3.241	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
30	-22.318	-20.021	7.604	3.968	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
31	-29.776	-24.774	2.101	2.229	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
32	-27.411	-22.028	2.213	3.728	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
33	-32.192	-28.262	-0.484	1.094	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
34	-44.188	-34.917	-0.659	0.729	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
35	-29.268	-23.206	1.955	3.136	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
36	-30.261	-20.521	-0.725	3.347	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
37	-26.408	-19.759	1.205	8.143	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
38	-36.898	-32.762	2.481	1.198	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
39	-26.630	-22.366	5.239	3.463	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
40	-32.731	-30.503	4.368	1.182	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
41	-26.650	-23.549	5.533	3.639	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
42	-30.629	-20.545	-0.785	3.325	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
43	-35.417	-25.583	-0.412	2.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
44	-33.453	-23.186	-0.897	1.251	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
45	-33.803	-25.901	-0.395	2.153	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
46	-28.193	-22.070	3.193	3.260	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
47	-29.366	-22.669	2.324	3.834	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
48	-25.625	-16.477	0.116	4.043	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
49	-24.979	-17.045	-0.315	3.266	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
50	-29.850	-20.999	0.096	3.301	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t46
Date:		Thu Nov 10 14:32:41 2011
***********************************************

Command line arguments:
-r 1t46.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1t46_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds
Size=8244 points; Vol=1030.5 A^3; Min=(19,20.5,27); Max=(36,34,51.5); Center=(25.8621,26.5943,38.9699); Extent=(17,13.5,24.5)

DOCKING SITE
Total volume 1030.5 A^3
Cavity #1	Size=8244 points; Vol=1030.5 A^3; Min=(19,20.5,27); Max=(36,34,51.5); Center=(25.8621,26.5943,38.9699); Extent=(17,13.5,24.5)

Cav = 8244; total = 8244
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t46
Date:		Thu Nov 10 14:33:10 2011
***********************************************


Command line args:
 -i 1t46_l.sd
 -r 1t46.prm
 -p dock.prm
 -o 1t46_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1t46.prm
1t46 test protein

DOCKING SITE
Total volume 1030.5 A^3
Cavity #1	Size=8244 points; Vol=1030.5 A^3; Min=(19,20.5,27); Max=(36,34,51.5); Center=(25.8621,26.5943,38.9699); Extent=(17,13.5,24.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935590
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
1	-11.160	-11.578	4.782	12.718	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
2	-10.037	-11.999	2.997	12.770	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
3	-36.622	-31.620	-0.187	1.161	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
4	-20.532	-17.638	1.853	12.908	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
5	-9.169	-14.700	10.114	1.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
6	-48.662	-44.255	0.190	1.062	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
7	-16.323	-17.271	1.998	13.194	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
8	-37.306	-36.196	-0.185	1.060	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
9	-11.109	-14.129	3.580	13.188	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
10	-41.351	-36.204	-0.126	0.991	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
11	-32.589	-31.818	0.382	1.390	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
12	-48.573	-42.917	-0.635	0.534	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
13	-11.773	-7.547	0.307	12.358	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
14	-20.600	-15.529	-0.477	12.927	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
15	-7.786	-6.536	3.097	12.567	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
16	-12.661	-15.068	3.243	13.289	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
17	-21.018	-17.618	1.295	12.792	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
18	-32.106	-28.561	1.190	1.941	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
19	-15.564	-16.090	5.082	12.830	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
20	-16.898	-20.835	4.469	13.018	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
21	-9.400	-10.882	2.579	12.249	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
22	-45.275	-44.330	-0.048	0.745	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
23	-42.822	-37.610	-0.632	0.920	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
24	-16.857	-22.357	5.624	11.711	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
25	-43.524	-42.522	-0.784	1.046	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
26	-43.161	-41.667	-1.045	0.637	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
27	-19.152	-18.402	2.358	12.905	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
28	-48.859	-44.176	0.119	1.046	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
29	-28.988	-30.357	2.343	1.781	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
30	-7.755	-2.825	-0.238	11.131	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
31	-48.713	-44.255	-0.065	0.663	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
32	-48.933	-43.785	-0.336	1.024	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
33	-48.355	-44.482	0.363	0.776	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
34	-36.929	-33.415	1.065	1.591	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
35	-26.583	-30.927	6.331	1.818	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
36	11.315	2.119	10.252	12.642	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
37	-36.371	-31.433	-0.348	1.370	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
38	-21.794	-19.616	2.284	12.531	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
39	-43.009	-41.761	-0.311	0.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
40	-32.856	-28.432	0.336	1.926	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
41	-40.266	-36.039	0.141	1.073	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
42	-13.710	-18.222	8.952	12.306	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
43	-42.340	-38.408	0.949	1.373	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
44	-16.636	-15.181	3.173	13.008	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
45	-12.367	-20.094	8.159	13.063	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
46	-40.248	-39.859	0.467	0.717	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
47	-9.639	-14.293	5.665	13.049	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
48	-16.603	-15.988	0.344	12.906	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
49	-48.783	-43.983	-0.081	1.036	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N34 makes too many bonds
50	-41.957	-37.922	0.546	1.365	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t9b
Date:		Thu Nov 10 14:36:30 2011
***********************************************

Command line arguments:
-r 1t9b.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_221:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_221:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_300:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_300:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_411:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_411:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_457:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_457:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_636:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_636:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_681:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_681:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_686:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_686:HB2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_699:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1699:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1t9b_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
Size=5879 points; Vol=734.875 A^3; Min=(-17,43.5,115); Max=(-1.5,57.5,129); Center=(-9.70531,50.8436,123.187); Extent=(15.5,14,14)

DOCKING SITE
Total volume 734.875 A^3
Cavity #1	Size=5879 points; Vol=734.875 A^3; Min=(-17,43.5,115); Max=(-1.5,57.5,129); Center=(-9.70531,50.8436,123.187); Extent=(15.5,14,14)

Cav = 5879; total = 5879
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1t9b
Date:		Thu Nov 10 14:37:04 2011
***********************************************


Command line args:
 -i 1t9b_l.sd
 -r 1t9b.prm
 -p dock.prm
 -o 1t9b_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1t9b.prm
1t9b test protein

DOCKING SITE
Total volume 734.875 A^3
Cavity #1	Size=5879 points; Vol=734.875 A^3; Min=(-17,43.5,115); Max=(-1.5,57.5,129); Center=(-9.70531,50.8436,123.187); Extent=(15.5,14,14)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_221:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_221:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_300:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_300:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_411:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_411:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_457:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_457:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_636:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_636:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_681:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_681:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_686:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_686:HB2
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_699:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1699:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935824
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O18 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
1	-20.293	-16.796	6.169	3.242	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
2	-23.201	-15.053	1.520	3.772	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
3	-22.714	-16.234	3.168	2.978	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
4	-35.958	-26.390	0.082	0.531	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
5	-14.167	-10.532	6.013	7.570	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
6	-16.918	-16.198	8.948	3.299	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
7	29.016	-25.922	1.268	1.569	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
8	-24.100	-16.489	2.053	3.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
9	-35.987	-26.387	0.068	0.328	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
10	-36.144	-26.593	0.116	0.458	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
11	-35.979	-26.442	0.131	0.456	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
12	-24.103	-16.562	2.121	3.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
13	-31.236	-22.264	0.665	2.142	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
14	-29.024	-20.654	1.275	2.731	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
15	-21.090	-15.387	3.964	3.151	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
16	-35.965	-26.309	0.011	0.550	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
17	-34.437	-26.000	1.231	1.569	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
18	-36.081	-26.468	0.049	0.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
19	-34.257	-25.890	1.295	1.587	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
20	-20.853	-16.501	5.200	3.004	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
21	-32.658	-23.014	0.010	2.262	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
22	-18.982	-11.197	1.364	7.522	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
23	-36.073	-26.444	0.034	0.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
24	-22.550	-15.493	2.601	3.588	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
25	-36.112	-26.513	0.068	0.458	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
26	-34.365	-25.929	1.217	1.585	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
27	-19.824	-13.309	3.122	7.364	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
28	-23.134	-17.456	3.954	7.786	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
29	28.930	-26.047	1.307	1.578	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
30	-34.327	-25.878	1.216	1.582	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
31	-36.170	-26.609	0.096	0.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
32	-23.143	-15.242	1.610	4.027	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
33	-36.122	-26.578	0.123	0.448	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
34	-29.511	-20.618	0.727	0.526	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
35	-36.126	-26.579	0.109	0.442	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
36	-31.564	-22.945	1.045	2.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
37	-24.529	-19.299	4.098	3.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
38	-36.130	-26.497	0.030	0.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
39	-24.405	-16.660	1.919	4.394	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
40	-36.046	-26.364	-0.015	0.473	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
41	35.658	-18.883	0.853	1.853	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
42	-36.085	-26.409	-0.009	0.455	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
43	-18.577	-13.797	4.886	2.863	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
44	-36.055	-26.449	0.058	0.433	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
45	-33.181	-23.657	0.144	2.281	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
46	-36.014	-26.442	0.093	0.394	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
47	-36.043	-26.398	0.016	0.487	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
48	-30.124	-21.734	1.274	2.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
49	-36.103	-26.567	0.129	0.458	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
50	-35.980	-26.421	0.107	0.358	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tow
Date:		Thu Nov 10 14:39:19 2011
***********************************************

Command line arguments:
-r 1tow.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1tow_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
Size=5020 points; Vol=627.5 A^3; Min=(13.5,0.5,-5.5); Max=(28,9.5,7.5); Center=(20.672,4.54442,1.6741); Extent=(14.5,9,13)

DOCKING SITE
Total volume 627.5 A^3
Cavity #1	Size=5020 points; Vol=627.5 A^3; Min=(13.5,0.5,-5.5); Max=(28,9.5,7.5); Center=(20.672,4.54442,1.6741); Extent=(14.5,9,13)

Cav = 5020; total = 5020
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tow
Date:		Thu Nov 10 14:39:29 2011
***********************************************


Command line args:
 -i 1tow_l.sd
 -r 1tow.prm
 -p dock.prm
 -o 1tow_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1tow.prm
1tow test protein

DOCKING SITE
Total volume 627.5 A^3
Cavity #1	Size=5020 points; Vol=627.5 A^3; Min=(13.5,0.5,-5.5); Max=(28,9.5,7.5); Center=(20.672,4.54442,1.6741); Extent=(14.5,9,13)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320935969
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
1	-23.815	-14.193	-0.124	4.436	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
2	-22.008	-14.726	-0.309	3.965	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
3	-22.280	-11.793	0.915	4.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
4	-21.273	-9.606	0.154	3.966	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
5	-22.547	-9.381	-1.555	4.431	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
6	-24.020	-12.624	-0.067	2.187	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
7	-25.345	-14.267	0.429	1.781	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
8	-22.369	-10.235	-0.286	4.784	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
9	-21.640	-14.413	-0.148	3.850	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
10	-20.249	-9.984	1.151	1.503	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
11	-22.629	-10.868	-0.116	3.878	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
12	-23.475	-12.151	0.370	1.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
13	-25.295	-15.323	0.220	2.030	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
14	-23.378	-11.675	-0.318	2.440	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
15	-20.522	-8.823	0.026	1.891	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
16	-24.720	-14.453	-0.131	3.800	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
17	-23.280	-15.525	2.298	1.197	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
18	-22.702	-11.094	-0.274	1.494	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
19	-25.492	-14.265	0.283	1.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
20	-22.407	-12.237	0.775	3.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
21	-22.374	-10.574	-0.081	1.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
22	-21.960	-10.886	0.347	1.877	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
23	-22.042	-9.939	-0.713	5.277	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
24	-24.056	-15.027	2.658	3.778	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
25	-24.463	-13.079	0.174	1.347	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
26	-20.428	-10.424	-0.044	4.618	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
27	-23.553	-13.374	0.252	1.489	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
28	-21.000	-9.614	-0.045	3.836	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
29	-25.390	-14.422	0.166	1.950	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
30	-26.022	-14.390	-0.152	3.792	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
31	-22.376	-11.022	-0.049	3.889	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
32	-27.628	-15.731	-0.062	3.749	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
33	-23.448	-14.688	1.140	1.144	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
34	-23.162	-15.772	-0.102	3.809	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
35	-26.957	-15.426	0.077	1.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
36	-23.761	-11.740	-0.329	2.469	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
37	-23.998	-11.862	-0.371	3.917	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
38	-24.846	-14.055	0.928	1.434	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
39	-22.679	-11.027	0.094	1.825	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
40	-24.781	-13.322	0.172	1.475	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
41	-22.602	-11.808	0.776	4.508	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
42	-25.434	-15.160	1.124	1.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
43	-23.525	-12.007	-0.078	3.848	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
44	-26.668	-15.345	0.270	3.710	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
45	-21.824	-10.170	0.174	5.259	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
46	-24.833	-14.142	0.655	3.912	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
47	-20.133	-8.175	-0.573	4.612	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
48	-25.995	-14.392	-0.266	1.347	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
49	-20.994	-10.385	1.178	5.298	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O3 makes too few bonds
50	-22.547	-11.807	0.539	3.937	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tt1
Date:		Thu Nov 10 14:41:35 2011
***********************************************

Command line arguments:
-r 1tt1.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1tt1_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
Size=3696 points; Vol=462 A^3; Min=(-4,-4,21); Max=(8.5,7.5,32.5); Center=(1.47984,0.875676,27.1907); Extent=(12.5,11.5,11.5)

DOCKING SITE
Total volume 462 A^3
Cavity #1	Size=3696 points; Vol=462 A^3; Min=(-4,-4,21); Max=(8.5,7.5,32.5); Center=(1.47984,0.875676,27.1907); Extent=(12.5,11.5,11.5)

Cav = 3696; total = 3696
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tt1
Date:		Thu Nov 10 14:41:45 2011
***********************************************


Command line args:
 -i 1tt1_l.sd
 -r 1tt1.prm
 -p dock.prm
 -o 1tt1_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1tt1.prm
1tt1 test protein

DOCKING SITE
Total volume 462 A^3
Cavity #1	Size=3696 points; Vol=462 A^3; Min=(-4,-4,21); Max=(8.5,7.5,32.5); Center=(1.47984,0.875676,27.1907); Extent=(12.5,11.5,11.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936105
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O29 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
1	-25.047	-26.527	-0.358	1.272	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
2	-25.645	-27.229	-0.031	0.516	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
3	-26.374	-27.420	0.335	0.784	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
4	-25.110	-26.785	0.356	1.234	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
5	-23.494	-25.665	0.412	1.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
6	-26.642	-27.796	-0.397	0.401	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
7	-25.784	-25.913	-0.616	1.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
8	-25.734	-27.062	0.609	0.989	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
9	-26.748	-27.505	0.042	0.484	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
10	-25.085	-25.360	-0.449	1.006	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
11	-25.862	-27.037	-0.267	0.912	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
12	-24.653	-28.087	0.191	0.881	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
13	-25.359	-26.778	0.409	0.820	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
14	-26.232	-27.344	0.352	0.780	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
15	-26.261	-27.166	0.211	0.784	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
16	-23.620	-25.181	0.479	1.450	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
17	-25.114	-25.701	-0.604	1.023	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
18	-20.109	-20.473	-0.698	3.926	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
19	-26.232	-27.149	0.234	0.777	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
20	-23.125	-23.526	-0.886	3.953	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
21	-25.068	-25.811	-0.445	0.904	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
22	-24.842	-26.526	0.352	0.813	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
23	-24.052	-24.666	-0.677	1.721	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
24	-24.301	-25.728	0.111	1.119	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
25	-26.066	-26.886	-0.477	1.273	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
26	-20.526	-21.271	-0.257	1.490	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
27	-25.775	-25.785	-0.691	1.232	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
28	-25.710	-26.255	-0.230	1.088	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
29	-24.953	-26.680	0.395	1.234	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
30	-24.552	-26.409	0.567	1.290	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
31	-25.205	-26.010	0.105	1.013	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
32	-25.450	-26.860	0.711	1.190	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
33	-20.539	-20.134	-1.067	1.521	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
34	-25.272	-26.831	-0.411	0.304	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
35	-25.300	-26.773	-0.407	1.272	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
36	-19.897	-21.047	0.002	3.890	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
37	-22.772	-25.038	1.116	1.057	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
38	-25.326	-26.070	0.033	1.012	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
39	-25.392	-26.913	0.804	1.193	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
40	-25.155	-25.710	-0.630	1.036	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
41	-26.224	-27.074	-0.359	0.968	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
42	-17.523	-17.900	-0.776	3.047	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
43	-24.932	-26.617	0.396	0.989	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
44	-24.840	-27.014	-0.751	1.023	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
45	-25.714	-26.929	-0.513	0.885	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
46	-25.442	-26.911	-0.188	1.222	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
47	-25.818	-26.989	0.433	1.218	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
48	-24.920	-25.204	-0.472	1.271	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
49	-25.522	-26.099	-0.093	0.688	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
50	-25.761	-26.639	-0.452	0.960	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tz8
Date:		Thu Nov 10 14:43:33 2011
***********************************************

Command line arguments:
-r 1tz8.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_42:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_42:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_48:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_48:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HE1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HE2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_92:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_92:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_104:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_104:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_35:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_35:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_63:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_63:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_72:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_72:HG2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1tz8_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=5065 points; Vol=633.125 A^3; Min=(7.5,56.5,28.5); Max=(25.5,66.5,41.5); Center=(15.871,61.5659,34.7313); Extent=(18,10,13)

DOCKING SITE
Total volume 633.125 A^3
Cavity #1	Size=5065 points; Vol=633.125 A^3; Min=(7.5,56.5,28.5); Max=(25.5,66.5,41.5); Center=(15.871,61.5659,34.7313); Extent=(18,10,13)

Cav = 5065; total = 5065
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1tz8
Date:		Thu Nov 10 14:43:45 2011
***********************************************


Command line args:
 -i 1tz8_l.sd
 -r 1tz8.prm
 -p dock.prm
 -o 1tz8_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1tz8.prm
1tz8 test protein

DOCKING SITE
Total volume 633.125 A^3
Cavity #1	Size=5065 points; Vol=633.125 A^3; Min=(7.5,56.5,28.5); Max=(25.5,66.5,41.5); Center=(15.871,61.5659,34.7313); Extent=(18,10,13)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_42:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_42:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_48:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_48:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_61:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HE1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_70:HE2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_92:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_92:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_104:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_104:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_35:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_35:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_51:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_63:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_63:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_72:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_72:HG2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936226

END OF RUN
molv_	rms rms	rmc rmc
1	-22.147	-14.290	-4.591	6.662	0.000
2	-23.531	-15.145	-4.922	6.897	0.000
3	-22.433	-17.704	-3.907	7.031	0.000
4	-17.344	-11.675	-3.864	6.566	0.000
5	-20.105	-13.858	-4.423	6.972	0.000
6	-20.602	-15.278	-3.806	2.340	0.000
7	-23.257	-16.968	-4.318	1.207	0.000
8	-20.241	-13.129	-5.066	6.693	0.000
9	-15.975	-10.347	-3.722	6.633	0.000
10	-20.839	-12.741	-4.744	2.267	0.000
11	-21.373	-14.670	-3.430	0.567	0.000
12	-22.007	-16.850	-4.325	6.959	0.000
13	-20.447	-13.841	-3.161	6.596	0.000
14	-22.157	-15.088	-4.400	6.617	0.000
15	-21.278	-15.744	-3.988	6.966	0.000
16	-21.159	-15.577	-4.599	1.284	0.000
17	-18.780	-12.493	-3.328	6.459	0.000
18	-20.323	-17.352	-1.907	6.882	0.000
19	-24.107	-16.371	-4.306	1.316	0.000
20	-17.537	-11.293	-3.898	1.945	0.000
21	-19.877	-14.105	-4.206	2.234	0.000
22	-23.788	-16.238	-4.221	6.540	0.000
23	-19.957	-14.281	-4.326	6.953	0.000
24	-19.608	-13.435	-2.982	6.936	0.000
25	-21.925	-15.460	-3.607	6.962	0.000
26	-23.684	-15.748	-4.768	2.681	0.000
27	-19.941	-15.147	-3.655	7.038	0.000
28	-22.038	-16.897	-4.220	2.703	0.000
29	-20.626	-14.812	-4.144	6.956	0.000
30	-18.702	-12.875	-3.544	2.926	0.000
31	-15.701	-10.179	-5.267	1.334	0.000
32	-19.820	-13.673	-4.155	1.208	0.000
33	-13.903	-8.840	-3.499	6.900	0.000
34	-20.968	-15.434	-4.023	2.494	0.000
35	-21.166	-14.715	-4.195	6.609	0.000
36	-21.330	-15.205	-3.513	1.159	0.000
37	-21.946	-17.421	-3.591	2.731	0.000
38	-18.985	-13.310	-2.998	1.460	0.000
39	-22.786	-16.057	-5.231	2.439	0.000
40	-23.969	-16.551	-4.530	1.241	0.000
41	-18.710	-13.958	-2.863	6.974	0.000
42	-22.107	-16.540	-3.377	2.484	0.000
43	-23.775	-15.405	-4.920	6.896	0.000
44	-23.348	-17.410	-4.605	2.481	0.000
45	-17.809	-12.178	-2.933	1.566	0.000
46	-22.061	-16.109	-5.080	2.435	0.000
47	-22.461	-15.948	-4.795	6.557	0.000
48	-22.493	-16.161	-4.392	2.718	0.000
49	-17.878	-12.220	-3.669	1.369	0.000
50	-23.007	-16.462	-3.263	6.642	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1u1c
Date:		Thu Nov 10 14:46:23 2011
***********************************************

Command line arguments:
-r 1u1c.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_145:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_145:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1u1c_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4727 points; Vol=590.875 A^3; Min=(5,131,41); Max=(20.5,143.5,51); Center=(12.8254,137.444,45.6085); Extent=(15.5,12.5,10)

DOCKING SITE
Total volume 590.875 A^3
Cavity #1	Size=4727 points; Vol=590.875 A^3; Min=(5,131,41); Max=(20.5,143.5,51); Center=(12.8254,137.444,45.6085); Extent=(15.5,12.5,10)

Cav = 4727; total = 4727
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1u1c
Date:		Thu Nov 10 14:47:07 2011
***********************************************


Command line args:
 -i 1u1c_l.sd
 -r 1u1c.prm
 -p dock.prm
 -o 1u1c_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1u1c.prm
1u1c test protein

DOCKING SITE
Total volume 590.875 A^3
Cavity #1	Size=4727 points; Vol=590.875 A^3; Min=(5,131,41); Max=(20.5,143.5,51); Center=(12.8254,137.444,45.6085); Extent=(15.5,12.5,10)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_145:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_145:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:LYS_243:HB2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936427

END OF RUN
molv_	rms rms	rmc rmc
1	-41.425	-29.544	-3.934	1.873	0.000
2	-37.925	-23.912	-6.143	1.379	0.000
3	-34.058	-21.136	-4.736	1.108	0.000
4	-41.205	-25.665	-6.236	1.361	0.000
5	-38.576	-26.823	-2.479	1.640	0.000
6	-32.412	-24.985	-2.866	0.993	0.000
7	-30.858	-16.288	-5.251	5.893	0.000
8	-45.476	-30.262	-5.952	6.038	0.000
9	-42.110	-28.656	-5.221	6.022	0.000
10	-38.081	-23.784	-6.442	0.875	0.000
11	-30.916	-18.541	-5.579	4.534	0.000
12	-39.772	-26.054	-5.797	0.896	0.000
13	-27.830	-18.597	-6.107	4.821	0.000
14	-27.265	-16.996	-3.892	4.753	0.000
15	-29.776	-16.647	-5.202	6.595	0.000
16	-38.070	-22.523	-6.265	1.730	0.000
17	-35.616	-24.831	-2.859	1.342	0.000
18	-37.716	-23.629	-5.346	1.324	0.000
19	-29.186	-14.229	-6.058	4.621	0.000
20	-39.596	-23.975	-6.408	1.403	0.000
21	-31.308	-17.524	-4.527	4.830	0.000
22	-27.170	-15.559	-4.716	4.298	0.000
23	-37.713	-25.313	-6.108	5.660	0.000
24	-41.076	-26.100	-5.637	0.873	0.000
25	-39.617	-23.760	-6.530	0.882	0.000
26	-36.364	-26.646	-5.279	2.111	0.000
27	-39.068	-23.647	-6.513	0.902	0.000
28	-35.279	-22.538	-3.410	4.905	0.000
29	-39.751	-27.392	-4.444	0.807	0.000
30	-38.938	-23.526	-6.522	0.906	0.000
31	-24.377	-13.074	-3.344	4.735	0.000
32	-33.805	-22.342	-4.104	5.079	0.000
33	-37.060	-25.242	-2.484	1.402	0.000
34	-25.497	-12.794	-3.822	4.793	0.000
35	-30.109	-14.513	-6.244	4.403	0.000
36	-43.904	-28.940	-6.023	1.390	0.000
37	-42.701	-29.584	-3.806	1.843	0.000
38	-32.683	-19.163	-4.671	4.459	0.000
39	-40.310	-25.130	-6.260	1.369	0.000
40	-36.855	-26.979	-3.491	1.316	0.000
41	-28.657	-14.211	-5.134	4.733	0.000
42	-38.648	-24.176	-6.572	6.161	0.000
43	-36.618	-22.636	-4.651	0.883	0.000
44	-38.136	-25.726	-4.149	0.681	0.000
45	-22.193	-8.491	-4.391	4.453	0.000
46	-42.639	-29.005	-4.318	1.412	0.000
47	-40.026	-25.575	-6.211	5.892	0.000
48	-29.174	-17.554	-3.844	4.978	0.000
49	-37.031	-24.099	-6.595	6.155	0.000
50	-42.612	-28.105	-6.564	1.301	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1u4d
Date:		Thu Nov 10 14:50:11 2011
***********************************************

Command line arguments:
-r 1u4d.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1u4d_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4514 points; Vol=564.25 A^3; Min=(49.5,11.5,36.5); Max=(63,22.5,48.5); Center=(56.0638,16.5106,41.7097); Extent=(13.5,11,12)

DOCKING SITE
Total volume 564.25 A^3
Cavity #1	Size=4514 points; Vol=564.25 A^3; Min=(49.5,11.5,36.5); Max=(63,22.5,48.5); Center=(56.0638,16.5106,41.7097); Extent=(13.5,11,12)

Cav = 4514; total = 4514
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1u4d
Date:		Thu Nov 10 14:50:22 2011
***********************************************


Command line args:
 -i 1u4d_l.sd
 -r 1u4d.prm
 -p dock.prm
 -o 1u4d_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1u4d.prm
1u4d test protein

DOCKING SITE
Total volume 564.25 A^3
Cavity #1	Size=4514 points; Vol=564.25 A^3; Min=(49.5,11.5,36.5); Max=(63,22.5,48.5); Center=(56.0638,16.5106,41.7097); Extent=(13.5,11,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936622

END OF RUN
molv_	rms rms	rmc rmc
1	-30.956	-21.352	0.000	0.893	0.000
2	-30.889	-21.180	0.000	0.852	0.000
3	-31.017	-21.431	0.000	0.882	0.000
4	-31.026	-21.440	0.000	0.891	0.000
5	-30.975	-21.384	0.000	0.843	0.000
6	-28.919	-19.434	0.000	0.475	0.000
7	-31.002	-21.418	0.000	0.880	0.000
8	-22.758	-13.064	0.000	5.274	0.000
9	-31.003	-21.420	0.000	0.867	0.000
10	-30.945	-21.343	0.000	0.893	0.000
11	-30.863	-21.157	0.000	0.871	0.000
12	-30.852	-21.142	0.000	0.844	0.000
13	-30.887	-21.174	0.000	0.896	0.000
14	-30.945	-21.346	0.000	0.890	0.000
15	-29.243	-21.236	0.000	0.875	0.000
16	-23.648	-15.921	0.000	4.515	0.000
17	-30.962	-21.372	0.000	0.854	0.000
18	-31.053	-21.470	0.000	0.840	0.000
19	-31.012	-21.430	0.000	0.884	0.000
20	-23.340	-16.543	0.000	5.595	0.000
21	-30.837	-21.140	0.000	0.851	0.000
22	-31.011	-21.428	0.000	0.899	0.000
23	-28.439	-20.491	0.000	0.702	0.000
24	-30.908	-21.325	0.000	0.876	0.000
25	-30.887	-21.180	0.000	0.883	0.000
26	-28.283	-20.223	0.000	0.703	0.000
27	-28.190	-18.742	0.000	1.128	0.000
28	-24.024	-14.443	0.000	5.302	0.000
29	-28.670	-19.227	0.000	0.596	0.000
30	-28.665	-18.984	0.000	0.735	0.000
31	-31.017	-21.436	0.000	0.882	0.000
32	-30.978	-21.379	0.000	0.847	0.000
33	-30.879	-21.168	0.000	0.861	0.000
34	-30.989	-21.408	0.000	0.852	0.000
35	-31.022	-21.437	0.000	0.894	0.000
36	-29.280	-21.277	0.000	0.844	0.000
37	-31.009	-21.427	0.000	0.885	0.000
38	-30.826	-21.117	0.000	0.878	0.000
39	-28.779	-19.312	0.000	0.469	0.000
40	-30.951	-21.351	0.000	0.881	0.000
41	-18.247	-8.735	0.000	5.631	0.000
42	-31.006	-21.422	0.000	0.868	0.000
43	-30.915	-21.321	0.000	0.877	0.000
44	-30.936	-21.336	0.000	0.872	0.000
45	-30.823	-21.118	0.000	0.860	0.000
46	-31.032	-21.451	0.000	0.846	0.000
47	-29.134	-21.003	0.000	0.879	0.000
48	-31.055	-21.470	0.000	0.844	0.000
49	-26.299	-16.632	0.000	5.273	0.000
50	-24.350	-14.748	0.000	5.502	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1uml
Date:		Thu Nov 10 14:51:31 2011
***********************************************

Command line arguments:
-r 1uml.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_400:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1uml_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=8119 points; Vol=1014.88 A^3; Min=(42,44.5,12); Max=(57.5,62,26.5); Center=(49.2954,53.2983,18.7854); Extent=(15.5,17.5,14.5)

DOCKING SITE
Total volume 1014.88 A^3
Cavity #1	Size=8119 points; Vol=1014.88 A^3; Min=(42,44.5,12); Max=(57.5,62,26.5); Center=(49.2954,53.2983,18.7854); Extent=(15.5,17.5,14.5)

Cav = 8119; total = 8119
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1uml
Date:		Thu Nov 10 14:51:54 2011
***********************************************


Command line args:
 -i 1uml_l.sd
 -r 1uml.prm
 -p dock.prm
 -o 1uml_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1uml.prm
1uml test protein

DOCKING SITE
Total volume 1014.88 A^3
Cavity #1	Size=8119 points; Vol=1014.88 A^3; Min=(42,44.5,12); Max=(57.5,62,26.5); Center=(49.2954,53.2983,18.7854); Extent=(15.5,17.5,14.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_400:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936714

END OF RUN
molv_	rms rms	rmc rmc
1	-19.547	-12.972	4.082	5.545	0.000
2	-19.901	-11.540	0.227	4.797	0.000
3	-27.430	-19.052	0.161	5.228	0.000
4	-19.237	-10.851	-0.332	2.129	0.000
5	-19.773	-14.095	2.793	5.730	0.000
6	-22.585	-15.992	3.994	8.796	0.000
7	-12.952	-11.105	4.615	5.455	0.000
8	-23.879	-22.942	7.310	1.567	0.000
9	-14.712	-7.755	-0.503	3.300	0.000
10	-24.026	-22.780	4.404	7.146	0.000
11	-29.848	-24.609	2.743	1.985	0.000
12	-18.772	-13.391	5.234	9.197	0.000
13	-18.050	-13.154	-0.898	7.103	0.000
14	-21.860	-17.506	4.160	4.833	0.000
15	-20.722	-16.035	2.207	2.465	0.000
16	-18.425	-14.408	1.165	8.967	0.000
17	-20.875	-18.246	1.660	7.388	0.000
18	-23.946	-15.656	1.831	5.534	0.000
19	-21.515	-13.536	2.608	8.515	0.000
20	-15.185	-16.436	0.087	7.211	0.000
21	-19.084	-13.801	1.563	7.980	0.000
22	-22.311	-15.704	-0.976	4.481	0.000
23	-13.455	-15.048	6.458	5.428	0.000
24	-10.573	-6.497	-0.135	4.779	0.000
25	-22.875	-17.583	3.289	5.372	0.000
26	-17.048	-14.399	1.283	8.600	0.000
27	-18.421	-16.961	4.941	2.485	0.000
28	-9.071	-7.602	6.324	5.930	0.000
29	-26.261	-18.140	2.447	8.421	0.000
30	-16.582	-14.904	6.854	5.227	0.000
31	-19.658	-13.482	0.318	7.589	0.000
32	-17.951	-12.141	0.172	5.484	0.000
33	-24.538	-20.983	4.422	4.989	0.000
34	-8.309	-9.069	6.249	3.725	0.000
35	-16.721	-13.686	7.599	7.743	0.000
36	-19.342	-15.776	6.609	7.360	0.000
37	-14.393	-10.869	3.134	5.514	0.000
38	-11.176	-13.114	6.297	6.626	0.000
39	-18.031	-15.838	3.347	4.946	0.000
40	-16.875	-15.148	5.129	6.113	0.000
41	-19.791	-11.992	0.772	5.862	0.000
42	-16.867	-11.781	3.583	8.944	0.000
43	-27.091	-21.459	-0.085	1.427	0.000
44	-13.289	-9.149	2.254	6.917	0.000
45	-22.970	-18.245	5.395	7.508	0.000
46	-19.575	-11.784	2.844	7.978	0.000
47	-25.611	-17.503	-0.262	7.063	0.000
48	-10.369	-12.781	8.205	7.135	0.000
49	-31.256	-23.934	1.183	1.379	0.000
50	-18.661	-15.837	7.356	2.001	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1unl
Date:		Thu Nov 10 14:55:51 2011
***********************************************

Command line arguments:
-r 1unl.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1unl_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6514 points; Vol=814.25 A^3; Min=(53,20.5,20.5); Max=(67,36.5,34.5); Center=(60.0164,29.4181,27.3696); Extent=(14,16,14)

DOCKING SITE
Total volume 814.25 A^3
Cavity #1	Size=6514 points; Vol=814.25 A^3; Min=(53,20.5,20.5); Max=(67,36.5,34.5); Center=(60.0164,29.4181,27.3696); Extent=(14,16,14)

Cav = 6514; total = 6514
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1unl
Date:		Thu Nov 10 14:56:19 2011
***********************************************


Command line args:
 -i 1unl_l.sd
 -r 1unl.prm
 -p dock.prm
 -o 1unl_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1unl.prm
1unl test protein

DOCKING SITE
Total volume 814.25 A^3
Cavity #1	Size=6514 points; Vol=814.25 A^3; Min=(53,20.5,20.5); Max=(67,36.5,34.5); Center=(60.0164,29.4181,27.3696); Extent=(14,16,14)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320936979

END OF RUN
molv_	rms rms	rmc rmc
1	-18.850	-13.595	-2.345	1.946	0.000
2	-19.461	-12.628	-3.979	1.771	0.000
3	-29.163	-20.916	-5.661	1.596	0.000
4	-26.499	-17.367	-6.304	1.655	0.000
5	-21.115	-16.735	-1.505	1.988	0.000
6	-23.391	-16.617	-3.922	1.644	0.000
7	-26.403	-19.569	-4.001	1.959	0.000
8	-26.237	-16.627	-6.701	1.968	0.000
9	-28.826	-21.970	-4.069	1.171	0.000
10	-16.824	-14.183	-0.016	4.597	0.000
11	-8.418	-3.423	-2.176	7.299	0.000
12	-20.738	-13.077	-4.791	6.059	0.000
13	-26.640	-19.584	-4.162	1.735	0.000
14	-22.912	-16.128	-3.942	1.913	0.000
15	-32.589	-21.996	-7.684	1.334	0.000
16	-19.438	-14.464	-2.367	1.703	0.000
17	-25.201	-16.893	-5.406	1.887	0.000
18	-22.987	-17.752	-2.467	1.594	0.000
19	-30.271	-20.675	-6.705	1.143	0.000
20	-26.266	-17.875	-5.792	1.494	0.000
21	-27.423	-19.321	-5.252	1.900	0.000
22	-16.331	-7.799	-5.916	6.636	0.000
23	-24.914	-18.554	-3.756	1.932	0.000
24	-24.512	-15.161	-6.771	1.689	0.000
25	-23.448	-16.314	-4.705	1.728	0.000
26	-30.052	-21.622	-5.588	1.035	0.000
27	-25.830	-18.029	-5.228	1.767	0.000
28	-27.541	-20.673	-3.990	1.292	0.000
29	-29.025	-19.366	-7.068	0.573	0.000
30	-26.106	-16.512	-6.723	1.819	0.000
31	-24.659	-17.505	-4.561	1.829	0.000
32	-26.116	-17.503	-6.023	1.873	0.000
33	-26.346	-20.034	-3.706	1.793	0.000
34	-26.079	-17.705	-5.512	1.872	0.000
35	-26.181	-16.600	-6.727	2.062	0.000
36	-30.817	-22.171	-5.832	1.267	0.000
37	-31.616	-22.954	-5.827	1.328	0.000
38	-25.251	-20.818	-1.611	1.433	0.000
39	-23.715	-19.912	-0.971	1.228	0.000
40	-25.979	-17.555	-5.569	1.512	0.000
41	-31.752	-21.854	-7.367	1.231	0.000
42	-18.378	-16.656	0.832	5.947	0.000
43	-32.387	-22.404	-7.132	0.600	0.000
44	-27.798	-19.478	-5.524	1.204	0.000
45	-20.024	-13.783	-3.429	6.174	0.000
46	-10.556	-7.655	-0.289	6.625	0.000
47	-18.749	-12.545	-3.329	7.554	0.000
48	-27.732	-19.438	-5.438	1.678	0.000
49	-9.671	-5.161	-1.838	6.326	0.000
50	-29.731	-22.398	-4.714	0.965	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1uou
Date:		Thu Nov 10 14:59:13 2011
***********************************************

Command line arguments:
-r 1uou.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1uou_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N18 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N21 makes too few bonds
Size=3707 points; Vol=463.375 A^3; Min=(-9,-3.5,21.5); Max=(3,8,35.5); Center=(-3.82088,1.66887,28.2417); Extent=(12,11.5,14)

DOCKING SITE
Total volume 463.375 A^3
Cavity #1	Size=3707 points; Vol=463.375 A^3; Min=(-9,-3.5,21.5); Max=(3,8,35.5); Center=(-3.82088,1.66887,28.2417); Extent=(12,11.5,14)

Cav = 3707; total = 3707
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1uou
Date:		Thu Nov 10 14:59:22 2011
***********************************************


Command line args:
 -i 1uou_l.sd
 -r 1uou.prm
 -p dock.prm
 -o 1uou_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1uou.prm
1uou test protein

DOCKING SITE
Total volume 463.375 A^3
Cavity #1	Size=3707 points; Vol=463.375 A^3; Min=(-9,-3.5,21.5); Max=(3,8,35.5); Center=(-3.82088,1.66887,28.2417); Extent=(12,11.5,14)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N18 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N21 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937162
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N18 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N21 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N18 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N21 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
1	-33.685	-27.051	-0.427	0.457	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
2	-36.400	-27.383	-0.613	1.492	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
3	-37.866	-25.849	-0.518	0.735	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
4	-21.711	-20.103	-0.392	1.978	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
5	-37.083	-26.267	-0.473	0.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
6	-36.639	-26.015	-0.209	1.332	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
7	-33.958	-26.321	-0.155	1.290	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
8	-25.798	-13.756	-0.393	2.446	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
9	-37.183	-26.466	-0.468	0.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
10	-19.329	-16.333	-0.069	3.075	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
11	-33.551	-26.824	-0.474	0.437	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
12	-36.864	-25.747	-0.125	1.299	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
13	-35.190	-24.845	0.041	0.256	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
14	-37.634	-26.474	-0.468	0.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
15	-25.787	-25.147	-0.472	1.831	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
16	-37.188	-26.771	-0.474	0.441	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
17	-30.814	-26.634	-0.464	0.435	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
18	-37.062	-26.009	-0.183	1.314	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
19	-25.476	-13.893	0.037	5.611	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
20	-24.677	-15.658	-0.566	3.093	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
21	-37.950	-26.734	-0.655	1.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
22	-37.656	-26.632	-0.653	1.488	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
23	-33.838	-26.977	-0.429	0.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
24	-37.150	-26.829	-0.489	0.462	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
25	-23.543	-16.069	-0.026	3.067	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
26	-38.289	-27.055	-0.657	1.495	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
27	-32.221	-27.049	-0.376	0.514	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
28	-37.893	-26.697	-0.485	0.453	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
29	-37.120	-26.441	-0.478	0.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
30	-36.343	-26.863	-0.614	1.495	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
31	-33.793	-26.876	-0.471	0.440	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
32	-35.245	-24.729	-0.399	1.819	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
33	-34.224	-24.890	-0.633	1.495	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
34	-34.792	-24.391	0.086	0.252	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
35	-36.852	-26.607	-0.455	0.467	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
36	-38.130	-26.326	-0.500	0.468	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
37	-21.724	-11.429	-0.619	5.565	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
38	-38.028	-26.537	-0.467	0.430	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
39	-37.369	-26.793	-0.477	0.438	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
40	-33.463	-26.773	-0.467	0.447	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
41	-31.956	-26.552	-0.426	0.537	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
42	-37.955	-26.929	-0.454	0.431	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
43	-36.773	-25.907	-0.112	1.313	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
44	-37.912	-26.889	-0.439	0.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
45	-38.150	-26.894	-0.653	1.490	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
46	-26.056	-13.608	-0.141	3.076	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
47	-31.623	-26.865	-0.468	0.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
48	-30.168	-24.533	-0.492	0.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
49	-37.504	-26.973	-0.474	0.432	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N10 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
N13 makes too few bonds
50	-37.015	-26.222	-0.464	0.442	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v0p
Date:		Thu Nov 10 15:02:41 2011
***********************************************

Command line arguments:
-r 1v0p.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1v0p_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
Size=7750 points; Vol=968.75 A^3; Min=(17.5,-10,26.5); Max=(34,6.5,41.5); Center=(26.1494,-1.69555,33.8782); Extent=(16.5,16.5,15)

DOCKING SITE
Total volume 968.75 A^3
Cavity #1	Size=7750 points; Vol=968.75 A^3; Min=(17.5,-10,26.5); Max=(34,6.5,41.5); Center=(26.1494,-1.69555,33.8782); Extent=(16.5,16.5,15)

Cav = 7750; total = 7750
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v0p
Date:		Thu Nov 10 15:03:05 2011
***********************************************


Command line args:
 -i 1v0p_l.sd
 -r 1v0p.prm
 -p dock.prm
 -o 1v0p_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1v0p.prm
1v0p test protein

DOCKING SITE
Total volume 968.75 A^3
Cavity #1	Size=7750 points; Vol=968.75 A^3; Min=(17.5,-10,26.5); Max=(34,6.5,41.5); Center=(26.1494,-1.69555,33.8782); Extent=(16.5,16.5,15)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937385
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O27 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
1	-24.643	-12.762	-8.896	7.760	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
2	-25.848	-17.893	-4.415	1.413	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
3	-34.118	-20.355	-10.222	1.846	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
4	-25.518	-13.287	-8.727	7.313	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
5	-21.127	-7.076	-10.532	3.050	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
6	-36.377	-24.430	-9.617	1.676	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
7	-34.288	-22.496	-8.530	1.771	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
8	-32.682	-18.455	-10.702	2.401	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
9	-37.499	-23.907	-10.137	1.055	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
10	-29.125	-18.670	-6.917	0.981	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
11	-25.904	-13.380	-9.498	7.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
12	-31.844	-20.289	-8.098	1.159	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
13	-25.175	-13.980	-8.521	7.879	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
14	-24.437	-13.335	-7.588	7.663	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
15	-34.284	-20.348	-10.915	1.490	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
16	-23.316	-16.243	-4.022	2.337	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
17	-24.738	-13.675	-8.024	7.317	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
18	-33.129	-21.696	-7.971	1.856	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
19	-29.794	-20.174	-6.091	1.461	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
20	-34.694	-20.827	-10.970	0.749	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
21	-18.133	-7.015	-8.205	7.253	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
22	-24.566	-14.621	-7.157	7.428	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
23	-31.149	-19.634	-7.996	1.916	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
24	-34.121	-20.458	-10.621	1.689	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
25	-35.480	-21.198	-11.226	1.076	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
26	-34.888	-21.085	-10.790	1.551	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
27	-23.267	-10.950	-8.789	7.224	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
28	-17.438	-11.717	-2.686	6.114	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
29	-33.361	-20.145	-10.173	1.857	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
30	-33.434	-21.538	-8.356	1.117	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
31	-34.882	-20.345	-11.024	1.653	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
32	-34.997	-20.691	-10.788	1.582	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
33	-34.837	-22.118	-9.671	2.105	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
34	-32.950	-19.157	-10.258	2.285	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
35	-33.558	-20.681	-9.834	1.873	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
36	-32.949	-23.712	-6.857	1.700	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
37	-31.301	-14.741	-13.027	7.129	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
38	-29.785	-16.451	-9.808	1.982	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
39	-23.957	-16.532	-4.385	1.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
40	-25.113	-10.217	-11.389	7.107	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
41	-22.032	-14.098	-4.905	7.147	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
42	-27.831	-17.248	-7.619	1.789	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
43	-31.261	-19.427	-8.404	2.387	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
44	-30.740	-24.790	-2.504	1.571	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
45	-37.849	-24.222	-10.110	1.553	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
46	-23.337	-13.531	-6.794	7.216	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
47	-35.220	-21.323	-10.850	1.646	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
48	-36.427	-23.980	-9.044	0.880	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
49	-29.003	-17.924	-8.060	2.409	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O22 makes too few bonds
50	-29.802	-16.189	-11.051	7.360	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v48
Date:		Thu Nov 10 15:05:57 2011
***********************************************

Command line arguments:
-r 1v48.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_301:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_302:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1v48_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O33 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds
Size=5109 points; Vol=638.625 A^3; Min=(67.5,36,46); Max=(80,54.5,56); Center=(73.2986,45.1611,50.6839); Extent=(12.5,18.5,10)

DOCKING SITE
Total volume 638.625 A^3
Cavity #1	Size=5109 points; Vol=638.625 A^3; Min=(67.5,36,46); Max=(80,54.5,56); Center=(73.2986,45.1611,50.6839); Extent=(12.5,18.5,10)

Cav = 5109; total = 5109
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v48
Date:		Thu Nov 10 15:06:09 2011
***********************************************


Command line args:
 -i 1v48_l.sd
 -r 1v48.prm
 -p dock.prm
 -o 1v48_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1v48.prm
1v48 test protein

DOCKING SITE
Total volume 638.625 A^3
Cavity #1	Size=5109 points; Vol=638.625 A^3; Min=(67.5,36,46); Max=(80,54.5,56); Center=(73.2986,45.1611,50.6839); Extent=(12.5,18.5,10)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_301:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_302:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O33 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937569
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O33 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O33 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O34 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
1	-41.945	-38.362	0.244	1.154	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
2	-32.081	-31.490	-0.608	3.296	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
3	-28.583	-29.877	-0.193	1.583	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
4	-32.521	-31.925	1.303	1.318	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
5	-36.886	-36.195	0.177	1.715	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
6	-30.590	-30.562	2.403	1.386	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
7	-35.881	-31.887	0.057	1.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
8	-42.655	-38.160	0.256	1.144	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
9	-17.865	-13.936	-0.716	7.576	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
10	-17.628	-16.256	0.431	8.065	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
11	-33.710	-30.084	-0.208	1.282	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
12	-33.741	-31.655	-0.029	0.910	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
13	-38.970	-33.691	-0.303	1.613	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
14	-36.612	-33.291	1.753	0.969	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
15	-21.094	-13.763	-2.264	8.056	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
16	-18.790	-18.648	0.724	7.931	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
17	-24.808	-23.003	-0.574	2.764	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
18	-31.128	-25.827	-0.189	1.758	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
19	-35.932	-33.308	-0.534	1.606	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
20	-42.597	-38.311	0.356	1.398	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
21	-41.912	-37.667	-0.818	1.000	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
22	-31.585	-26.662	-1.784	3.549	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
23	-40.673	-37.361	0.221	1.141	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
24	-27.482	-21.157	-1.612	2.964	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
25	-36.765	-31.979	-2.191	0.932	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
26	-9.858	-8.190	-0.004	1.981	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
27	-25.213	-22.815	-1.600	3.173	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
28	-25.002	-30.560	-2.363	3.213	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
29	-29.650	-27.949	3.168	1.662	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
30	-32.468	-32.659	-0.510	1.267	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
31	-32.355	-29.961	-3.085	1.241	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
32	-39.992	-35.095	-0.790	1.214	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
33	-39.144	-38.948	0.190	1.778	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
34	-20.994	-20.968	-2.174	3.692	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
35	-34.607	-29.697	-0.113	1.749	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
36	-39.056	-36.747	0.221	1.761	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
37	-41.994	-35.625	-1.435	0.902	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
38	-29.385	-23.764	-3.040	3.337	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
39	-31.321	-27.091	0.621	2.518	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
40	-17.289	-12.124	0.121	8.268	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
41	-37.798	-35.490	0.296	1.326	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
42	-29.216	-34.008	-2.950	0.733	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
43	-36.443	-38.256	0.062	1.173	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
44	-23.308	-19.375	-1.595	7.572	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
45	-19.991	-16.461	-1.922	7.897	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
46	-35.703	-29.166	-1.286	1.285	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
47	-29.849	-31.189	1.606	3.446	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
48	-41.826	-38.632	-0.231	0.485	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
49	-33.218	-35.419	4.485	0.974	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O24 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O25 makes too few bonds
50	-38.017	-36.980	-0.100	1.115	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v4s
Date:		Thu Nov 10 15:09:18 2011
***********************************************

Command line arguments:
-r 1v4s.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1v4s_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=5303 points; Vol=662.875 A^3; Min=(32.5,7.5,54.5); Max=(48,23,68.5); Center=(40.2367,15.1793,61.6524); Extent=(15.5,15.5,14)

DOCKING SITE
Total volume 662.875 A^3
Cavity #1	Size=5303 points; Vol=662.875 A^3; Min=(32.5,7.5,54.5); Max=(48,23,68.5); Center=(40.2367,15.1793,61.6524); Extent=(15.5,15.5,14)

Cav = 5303; total = 5303
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1v4s
Date:		Thu Nov 10 15:09:34 2011
***********************************************


Command line args:
 -i 1v4s_l.sd
 -r 1v4s.prm
 -p dock.prm
 -o 1v4s_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1v4s.prm
1v4s test protein

DOCKING SITE
Total volume 662.875 A^3
Cavity #1	Size=5303 points; Vol=662.875 A^3; Min=(32.5,7.5,54.5); Max=(48,23,68.5); Center=(40.2367,15.1793,61.6524); Extent=(15.5,15.5,14)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937774

END OF RUN
molv_	rms rms	rmc rmc
1	-24.143	-24.996	0.470	1.158	0.000
2	-19.554	-19.875	-0.482	2.285	0.000
3	-22.955	-25.567	1.882	1.131	0.000
4	-28.782	-28.463	-0.494	1.609	0.000
5	-19.318	-19.814	-0.187	4.097	0.000
6	-32.085	-33.304	-0.229	0.436	0.000
7	-28.823	-29.156	-0.574	1.465	0.000
8	-29.899	-29.816	-0.309	0.516	0.000
9	-27.646	-25.876	-1.823	1.707	0.000
10	-14.620	-14.660	0.127	7.812	0.000
11	-20.456	-19.958	-0.585	7.923	0.000
12	-28.859	-29.097	-0.566	1.409	0.000
13	-28.853	-28.864	-0.834	1.421	0.000
14	-13.185	-15.377	0.972	4.928	0.000
15	-29.325	-29.394	-0.388	1.418	0.000
16	-26.777	-26.415	-1.458	1.517	0.000
17	-32.146	-33.169	-0.287	0.373	0.000
18	-28.700	-28.877	-0.705	1.395	0.000
19	-24.089	-25.103	0.667	1.125	0.000
20	-22.658	-23.656	0.176	1.712	0.000
21	-23.825	-21.534	-2.321	8.019	0.000
22	-30.866	-31.092	-0.042	0.373	0.000
23	-31.640	-31.635	-0.245	0.758	0.000
24	-26.839	-28.075	-0.397	0.547	0.000
25	-27.592	-29.568	-0.260	0.593	0.000
26	-28.444	-28.385	-0.229	1.566	0.000
27	-29.428	-28.909	-0.866	1.409	0.000
28	-21.655	-22.629	0.220	1.284	0.000
29	-30.794	-30.719	-0.346	0.425	0.000
30	-30.865	-30.899	-0.255	0.385	0.000
31	-29.455	-29.055	-0.673	1.427	0.000
32	-29.655	-30.536	0.085	0.456	0.000
33	-22.632	-23.584	0.289	1.715	0.000
34	-28.903	-29.064	-0.693	1.427	0.000
35	-25.654	-27.846	0.432	1.102	0.000
36	-27.224	-28.800	-0.282	1.429	0.000
37	-17.744	-21.429	0.756	8.273	0.000
38	-30.784	-30.875	-0.306	0.275	0.000
39	-30.295	-30.886	-0.296	0.286	0.000
40	-16.559	-17.028	-0.390	7.925	0.000
41	-21.622	-21.884	-0.578	1.238	0.000
42	-22.182	-23.439	0.285	2.229	0.000
43	-28.736	-28.992	-0.737	1.433	0.000
44	-29.610	-29.090	-0.712	1.423	0.000
45	-29.072	-29.080	-0.785	1.458	0.000
46	-22.624	-23.734	0.320	1.704	0.000
47	-31.578	-31.850	-0.167	0.710	0.000
48	-9.029	-11.243	1.775	8.442	0.000
49	-26.652	-27.462	0.438	0.746	0.000
50	-30.637	-31.723	-0.055	0.732	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1vcj
Date:		Thu Nov 10 15:11:33 2011
***********************************************

Command line arguments:
-r 1vcj.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1vcj_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N49 makes too many bonds
Size=6109 points; Vol=763.625 A^3; Min=(24,-17.5,57.5); Max=(37.5,-3,71); Center=(30.9834,-10.0162,64.4831); Extent=(13.5,14.5,13.5)

DOCKING SITE
Total volume 763.625 A^3
Cavity #1	Size=6109 points; Vol=763.625 A^3; Min=(24,-17.5,57.5); Max=(37.5,-3,71); Center=(30.9834,-10.0162,64.4831); Extent=(13.5,14.5,13.5)

Cav = 6109; total = 6109
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1vcj
Date:		Thu Nov 10 15:11:48 2011
***********************************************


Command line args:
 -i 1vcj_l.sd
 -r 1vcj.prm
 -p dock.prm
 -o 1vcj_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1vcj.prm
1vcj test protein

DOCKING SITE
Total volume 763.625 A^3
Cavity #1	Size=6109 points; Vol=763.625 A^3; Min=(24,-17.5,57.5); Max=(37.5,-3,71); Center=(30.9834,-10.0162,64.4831); Extent=(13.5,14.5,13.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N49 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320937908
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N49 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O12 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N49 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
1	-27.200	-18.620	-0.088	1.520	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
2	-34.096	-23.859	-4.349	1.023	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
3	-28.452	-19.641	-2.909	0.533	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
4	-24.862	-20.059	1.085	1.697	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
5	-28.389	-12.034	-7.960	3.994	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
6	-33.077	-20.542	-4.152	0.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
7	-17.314	-11.758	2.909	5.083	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
8	-27.899	-19.435	-2.639	1.750	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
9	-32.858	-24.946	-2.147	0.801	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
10	-20.700	-6.159	-6.049	4.366	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
11	-34.496	-21.697	-4.344	0.747	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
12	-32.204	-23.384	-2.896	0.644	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
13	-35.611	-24.386	-2.758	0.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
14	-25.939	-16.900	-3.296	2.413	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
15	-31.395	-16.836	-6.075	1.067	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
16	-25.080	-10.289	-6.354	4.375	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
17	-22.024	-9.536	-4.003	5.221	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
18	-31.806	-22.704	-0.632	1.482	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
19	-24.186	-10.024	-5.690	2.451	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
20	-20.029	-12.922	1.325	4.330	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
21	-31.036	-18.932	-3.728	1.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
22	-31.317	-21.421	-4.109	0.949	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
23	-27.009	-19.218	-1.969	0.977	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
24	-24.142	-16.486	-1.875	3.699	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
25	-33.228	-18.786	-6.008	2.093	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
26	-34.968	-23.581	-2.968	1.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
27	-26.960	-17.602	-0.943	1.703	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
28	-23.430	-20.437	2.802	1.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
29	-28.987	-23.389	0.090	0.973	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
30	-33.800	-24.145	-3.850	1.744	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
31	-29.153	-20.148	-0.569	1.642	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
32	-31.699	-22.235	-3.633	0.978	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
33	-19.566	-7.086	-4.021	2.624	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
34	-27.968	-20.669	-1.395	1.142	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
35	-30.846	-21.441	-1.127	1.031	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
36	-29.686	-15.299	-8.489	2.528	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
37	-27.881	-18.464	-3.599	2.453	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
38	-24.381	-19.147	3.170	1.771	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
39	-11.853	-19.208	-0.839	2.534	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
40	-16.545	-10.820	0.096	5.655	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
41	-36.987	-22.949	-5.626	1.026	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
42	-30.971	-17.919	-4.621	1.733	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
43	-26.019	-17.537	-2.721	2.420	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
44	-30.947	-19.376	-3.092	0.954	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
45	-36.395	-23.835	-4.205	0.744	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
46	-22.546	-12.482	-4.673	4.076	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
47	-20.705	-7.438	-4.814	5.438	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
48	-22.748	-13.650	-0.762	5.791	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
49	-27.025	-20.083	-1.111	0.820	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O9 makes too few bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N27 makes too many bonds
50	-30.357	-16.700	-5.201	1.721	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1w1p
Date:		Thu Nov 10 15:14:59 2011
***********************************************

Command line arguments:
-r 1w1p.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1w1p_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=2883 points; Vol=360.375 A^3; Min=(37.5,70,47.5); Max=(49,81.5,56); Center=(43.7012,75.4455,52.1538); Extent=(11.5,11.5,8.5)

DOCKING SITE
Total volume 360.375 A^3
Cavity #1	Size=2883 points; Vol=360.375 A^3; Min=(37.5,70,47.5); Max=(49,81.5,56); Center=(43.7012,75.4455,52.1538); Extent=(11.5,11.5,8.5)

Cav = 2883; total = 2883
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1w1p
Date:		Thu Nov 10 15:15:18 2011
***********************************************


Command line args:
 -i 1w1p_l.sd
 -r 1w1p.prm
 -p dock.prm
 -o 1w1p_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1w1p.prm
1w1p test protein

DOCKING SITE
Total volume 360.375 A^3
Cavity #1	Size=2883 points; Vol=360.375 A^3; Min=(37.5,70,47.5); Max=(49,81.5,56); Center=(43.7012,75.4455,52.1538); Extent=(11.5,11.5,8.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938118

END OF RUN
molv_	rms rms	rmc rmc
1	-13.344	-11.937	0.000	4.039	0.000
2	-10.324	-8.889	0.000	2.945	0.000
3	-16.420	-15.609	0.000	0.371	0.000
4	-13.381	-11.943	0.000	4.045	0.000
5	-13.379	-11.943	0.000	4.046	0.000
6	-12.689	-11.580	0.000	3.857	0.000
7	-13.393	-11.961	0.000	4.042	0.000
8	-14.031	-12.589	0.000	0.731	0.000
9	-13.793	-13.027	0.000	4.037	0.000
10	-13.425	-11.990	0.000	3.116	0.000
11	-13.430	-11.990	0.000	3.117	0.000
12	-14.519	-15.496	0.000	0.366	0.000
13	-16.731	-15.610	0.000	0.363	0.000
14	-13.374	-11.937	0.000	4.045	0.000
15	-13.321	-12.230	0.000	3.099	0.000
16	-16.713	-15.600	0.000	0.388	0.000
17	-16.752	-15.625	0.000	0.354	0.000
18	-16.742	-15.612	0.000	0.373	0.000
19	-15.653	-15.481	0.000	0.365	0.000
20	-13.044	-11.602	0.000	3.840	0.000
21	-15.535	-15.636	0.000	0.389	0.000
22	-13.425	-11.983	0.000	3.102	0.000
23	-13.238	-11.970	0.000	4.046	0.000
24	-13.470	-12.031	0.000	3.107	0.000
25	-13.019	-11.576	0.000	3.866	0.000
26	-13.295	-11.860	0.000	4.028	0.000
27	-13.374	-11.932	0.000	4.044	0.000
28	-10.717	-9.436	0.000	3.144	0.000
29	-13.466	-12.036	0.000	3.105	0.000
30	-12.962	-11.540	0.000	3.833	0.000
31	-13.381	-11.942	0.000	4.045	0.000
32	-12.933	-11.507	0.000	3.831	0.000
33	-10.874	-9.438	0.000	3.149	0.000
34	-13.354	-12.266	0.000	3.105	0.000
35	-16.741	-15.608	0.000	0.373	0.000
36	-13.429	-11.989	0.000	3.110	0.000
37	-12.905	-12.423	0.000	3.198	0.000
38	-13.411	-11.972	0.000	4.039	0.000
39	-13.470	-12.030	0.000	3.107	0.000
40	-13.477	-12.039	0.000	3.108	0.000
41	-13.428	-11.986	0.000	3.122	0.000
42	-13.390	-11.956	0.000	4.045	0.000
43	-16.443	-15.642	0.000	0.358	0.000
44	-13.384	-11.946	0.000	4.044	0.000
45	-13.407	-11.972	0.000	4.048	0.000
46	-12.902	-11.460	0.000	2.913	0.000
47	-13.323	-12.228	0.000	3.100	0.000
48	-16.778	-15.653	0.000	0.353	0.000
49	-15.685	-15.510	0.000	0.426	0.000
50	-13.327	-11.888	0.000	4.018	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1w2g
Date:		Thu Nov 10 15:16:25 2011
***********************************************

Command line arguments:
-r 1w2g.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_9:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_9:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_14:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_14:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_148:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_148:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_167:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_167:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_170:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_170:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_181:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_181:HG2

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1w2g_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=3731 points; Vol=466.375 A^3; Min=(28.5,26,54); Max=(41,38.5,65.5); Center=(34.8244,31.6332,59.4993); Extent=(12.5,12.5,11.5)

DOCKING SITE
Total volume 466.375 A^3
Cavity #1	Size=3731 points; Vol=466.375 A^3; Min=(28.5,26,54); Max=(41,38.5,65.5); Center=(34.8244,31.6332,59.4993); Extent=(12.5,12.5,11.5)

Cav = 3731; total = 3731
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1w2g
Date:		Thu Nov 10 15:16:34 2011
***********************************************


Command line args:
 -i 1w2g_l.sd
 -r 1w2g.prm
 -p dock.prm
 -o 1w2g_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1w2g.prm
1w2g test protein

DOCKING SITE
Total volume 466.375 A^3
Cavity #1	Size=3731 points; Vol=466.375 A^3; Min=(28.5,26,54); Max=(41,38.5,65.5); Center=(34.8244,31.6332,59.4993); Extent=(12.5,12.5,11.5)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_9:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ASP_9:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_14:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_14:HG2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_148:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_148:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_167:HD1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:ARG_167:HD2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_170:HB1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_170:HB2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_181:HG1
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:GLU_181:HG2

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938194

END OF RUN
molv_	rms rms	rmc rmc
1	-49.138	-29.477	-3.894	0.782	0.000
2	-45.914	-31.510	0.152	0.691	0.000
3	-33.634	-14.716	-3.126	5.411	0.000
4	-48.207	-28.327	-3.958	0.643	0.000
5	-42.415	-23.091	-3.886	0.614	0.000
6	-46.864	-29.690	-3.352	0.680	0.000
7	-39.593	-21.732	-2.543	5.277	0.000
8	-47.620	-29.779	-2.291	0.689	0.000
9	-24.349	-14.513	-3.650	5.253	0.000
10	-28.130	-12.905	-3.562	5.380	0.000
11	-27.717	-18.562	3.461	5.595	0.000
12	-33.673	-23.489	-3.915	0.658	0.000
13	-29.269	-10.561	-3.420	5.690	0.000
14	-48.230	-28.059	-4.310	0.489	0.000
15	-45.489	-28.331	-1.454	0.737	0.000
16	-32.300	-15.560	-3.824	3.127	0.000
17	-6.468	6.183	-0.024	2.630	0.000
18	-27.702	-11.759	-2.947	5.863	0.000
19	-33.082	-13.701	-3.793	5.429	0.000
20	-43.314	-23.497	-3.891	0.672	0.000
21	-47.557	-27.573	-4.084	0.260	0.000
22	-33.645	-15.027	-2.761	5.369	0.000
23	-38.818	-28.287	-3.949	0.658	0.000
24	-42.097	-23.136	-3.392	0.804	0.000
25	-41.270	-22.139	-3.544	0.602	0.000
26	-47.440	-27.768	-3.748	0.738	0.000
27	-32.724	-22.881	-3.577	3.139	0.000
28	-43.354	-24.053	-3.566	0.968	0.000
29	-26.017	-8.198	-2.975	3.549	0.000
30	-41.339	-21.946	-3.989	0.553	0.000
31	-47.772	-28.251	-3.932	0.619	0.000
32	-42.756	-25.739	-3.714	0.649	0.000
33	-43.546	-24.036	-3.940	0.599	0.000
34	-41.831	-23.398	-3.021	1.220	0.000
35	-43.278	-23.695	-4.007	0.703	0.000
36	-29.411	-20.068	-3.810	3.122	0.000
37	-32.605	-14.891	-2.814	5.368	0.000
38	-26.644	-9.606	-2.500	5.352	0.000
39	-41.882	-25.079	-3.502	0.638	0.000
40	-37.219	-29.515	-3.887	0.791	0.000
41	-32.405	-13.073	-3.473	5.382	0.000
42	-41.905	-22.740	-3.621	3.141	0.000
43	-40.392	-22.236	-2.573	5.275	0.000
44	-35.554	-16.127	-3.508	5.521	0.000
45	-35.975	-17.295	-3.099	5.366	0.000
46	-35.768	-15.943	-3.908	3.125	0.000
47	-47.567	-28.172	-3.854	0.761	0.000
48	-30.802	-13.471	-1.761	5.331	0.000
49	-34.735	-16.030	-4.124	3.123	0.000
50	-35.291	-28.156	-3.786	0.817	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1x8x
Date:		Thu Nov 10 15:19:13 2011
***********************************************

Command line arguments:
-r 1x8x.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1x8x_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
Size=3270 points; Vol=408.75 A^3; Min=(1,25,12); Max=(14.5,34,21); Center=(6.81544,29.0417,16.5862); Extent=(13.5,9,9)

DOCKING SITE
Total volume 408.75 A^3
Cavity #1	Size=3270 points; Vol=408.75 A^3; Min=(1,25,12); Max=(14.5,34,21); Center=(6.81544,29.0417,16.5862); Extent=(13.5,9,9)

Cav = 3270; total = 3270
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1x8x
Date:		Thu Nov 10 15:19:19 2011
***********************************************


Command line args:
 -i 1x8x_l.sd
 -r 1x8x.prm
 -p dock.prm
 -o 1x8x_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1x8x.prm
1x8x test protein

DOCKING SITE
Total volume 408.75 A^3
Cavity #1	Size=3270 points; Vol=408.75 A^3; Min=(1,25,12); Max=(14.5,34,21); Center=(6.81544,29.0417,16.5862); Extent=(13.5,9,9)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938359
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
1	-33.149	-25.071	-1.554	1.419	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
2	-29.337	-21.168	-0.307	3.700	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
3	-23.886	-16.286	-1.095	5.082	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
4	-37.850	-29.890	-1.481	1.385	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
5	-31.477	-26.066	-1.044	0.956	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
6	-36.550	-29.592	-0.532	0.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
7	-30.786	-24.994	-1.075	0.444	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
8	-32.090	-25.530	-0.064	1.738	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
9	-33.639	-29.990	-0.522	1.370	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
10	-26.389	-21.455	1.443	1.335	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
11	-37.789	-29.913	-1.408	1.422	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
12	-35.199	-29.176	-1.644	1.635	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
13	-23.942	-18.221	1.040	6.193	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
14	-21.192	-14.015	-0.710	6.145	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
15	-33.765	-28.761	1.406	1.739	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
16	-34.481	-32.490	2.358	2.050	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
17	-33.530	-25.827	-0.301	1.579	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
18	-32.912	-25.532	1.100	1.032	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
19	-23.198	-13.501	-1.213	2.032	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
20	-20.065	-10.853	-0.776	6.317	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
21	-22.347	-20.034	0.966	2.165	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
22	-16.606	-12.191	2.867	5.307	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
23	-25.859	-15.891	-1.475	6.104	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
24	-21.793	-12.813	-0.504	5.559	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
25	-36.965	-29.499	-0.984	1.359	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
26	-33.054	-24.994	-1.543	1.998	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
27	-25.398	-20.994	-0.354	5.118	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
28	-26.194	-17.309	-0.417	5.359	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
29	-30.935	-23.797	-0.627	1.139	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
30	-30.576	-23.723	-0.464	1.504	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
31	-33.136	-25.805	-0.813	1.695	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
32	-36.967	-29.201	-1.250	0.441	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
33	-29.931	-25.541	-1.219	0.789	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
34	-29.483	-21.150	0.166	1.636	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
35	-34.041	-26.926	1.364	1.536	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
36	-34.828	-25.201	-1.199	1.537	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
37	-31.643	-24.197	-1.133	1.213	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
38	-26.360	-18.833	-1.046	2.360	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
39	-28.504	-20.317	-1.699	1.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
40	-31.716	-26.110	-0.308	0.884	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
41	-35.470	-29.752	-0.429	1.369	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
42	-34.564	-26.067	-0.037	1.475	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
43	-25.829	-21.323	-0.896	5.234	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
44	-31.297	-25.203	1.187	3.503	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
45	-29.024	-19.742	-0.823	0.824	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
46	-35.699	-26.120	-1.100	1.075	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
47	-21.105	-14.563	-0.021	6.319	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
48	-23.326	-17.084	-0.141	1.315	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
49	-24.043	-14.842	-0.869	5.028	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N1 makes too many bonds
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O17 makes too few bonds
50	-24.104	-18.070	0.494	4.649	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xm6
Date:		Thu Nov 10 15:21:16 2011
***********************************************

Command line arguments:
-r 1xm6.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Mismatch in #SUBSTRUCTURES read: Expected=680; Actual = 679
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1xm6_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4937 points; Vol=617.125 A^3; Min=(38,-3,-18); Max=(54.5,7,-3.5); Center=(46.904,1.75582,-9.68422); Extent=(16.5,10,14.5)

DOCKING SITE
Total volume 617.125 A^3
Cavity #1	Size=4937 points; Vol=617.125 A^3; Min=(38,-3,-18); Max=(54.5,7,-3.5); Center=(46.904,1.75582,-9.68422); Extent=(16.5,10,14.5)

Cav = 4937; total = 4937
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xm6
Date:		Thu Nov 10 15:21:32 2011
***********************************************


Command line args:
 -i 1xm6_l.sd
 -r 1xm6.prm
 -p dock.prm
 -o 1xm6_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1xm6.prm
1xm6 test protein

DOCKING SITE
Total volume 617.125 A^3
Cavity #1	Size=4937 points; Vol=617.125 A^3; Min=(38,-3,-18); Max=(54.5,7,-3.5); Center=(46.904,1.75582,-9.68422); Extent=(16.5,10,14.5)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Mismatch in #SUBSTRUCTURES read: Expected=680; Actual = 679
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938493

END OF RUN
molv_	rms rms	rmc rmc
1	-21.359	-9.355	0.166	5.540	0.000
2	-28.109	-18.189	-0.287	2.103	0.000
3	-26.074	-18.098	1.291	2.536	0.000
4	-27.728	-18.298	-0.277	0.477	0.000
5	-29.842	-17.394	-0.250	2.235	0.000
6	-30.926	-18.363	-0.345	2.136	0.000
7	-27.843	-18.285	-0.265	2.130	0.000
8	-32.848	-20.434	-0.202	1.229	0.000
9	-30.183	-21.204	0.125	1.350	0.000
10	-29.003	-17.701	1.027	2.546	0.000
11	-31.640	-19.430	0.001	1.365	0.000
12	-28.796	-15.951	-0.631	2.263	0.000
13	-18.285	-9.799	3.904	4.741	0.000
14	-31.526	-19.215	-0.142	1.344	0.000
15	-30.399	-18.466	-0.242	0.470	0.000
16	-23.314	-17.114	0.300	2.703	0.000
17	-26.840	-14.818	-0.378	3.373	0.000
18	-32.363	-20.294	-0.190	1.253	0.000
19	-16.884	-4.543	-0.163	5.156	0.000
20	-31.051	-18.394	-0.300	0.484	0.000
21	-31.747	-20.006	0.469	1.406	0.000
22	-27.357	-18.508	-0.193	0.427	0.000
23	-27.846	-15.300	-0.230	4.110	0.000
24	-28.913	-19.210	0.079	1.375	0.000
25	-26.532	-14.507	0.381	4.086	0.000
26	-29.612	-16.769	-0.495	0.649	0.000
27	-32.799	-20.266	-0.324	1.239	0.000
28	-27.053	-19.917	0.441	1.341	0.000
29	-29.572	-16.975	-0.402	0.689	0.000
30	-33.334	-21.411	0.473	1.221	0.000
31	-22.295	-16.724	3.375	2.494	0.000
32	-30.273	-17.327	-0.621	3.477	0.000
33	-31.244	-20.734	1.702	1.200	0.000
34	-29.910	-17.521	-0.159	2.228	0.000
35	-25.256	-17.433	0.478	2.393	0.000
36	-29.410	-17.616	-0.091	2.224	0.000
37	-23.161	-17.315	-0.006	2.088	0.000
38	-25.405	-16.480	0.191	2.139	0.000
39	-29.139	-18.213	1.293	2.525	0.000
40	-33.302	-21.044	0.150	1.375	0.000
41	-29.491	-17.336	0.050	2.117	0.000
42	-29.628	-21.488	0.466	1.217	0.000
43	-33.260	-21.493	0.426	1.214	0.000
44	-27.274	-20.001	0.508	1.452	0.000
45	-27.148	-16.349	1.094	1.848	0.000
46	-20.974	-8.265	-0.458	5.749	0.000
47	-32.318	-20.113	-0.313	1.255	0.000
48	-13.688	-7.152	1.079	5.646	0.000
49	-24.494	-17.263	0.874	1.893	0.000
50	-33.245	-20.884	0.014	1.360	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xoq
Date:		Thu Nov 10 15:24:18 2011
***********************************************

Command line arguments:
-r 1xoq.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Mismatch in #SUBSTRUCTURES read: Expected=679; Actual = 678
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1xoq_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6380 points; Vol=797.5 A^3; Min=(16.5,13,87.5); Max=(29,28,105.5); Center=(21.9728,20.8068,96.2504); Extent=(12.5,15,18)

DOCKING SITE
Total volume 797.5 A^3
Cavity #1	Size=6380 points; Vol=797.5 A^3; Min=(16.5,13,87.5); Max=(29,28,105.5); Center=(21.9728,20.8068,96.2504); Extent=(12.5,15,18)

Cav = 6380; total = 6380
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xoq
Date:		Thu Nov 10 15:24:40 2011
***********************************************


Command line args:
 -i 1xoq_l.sd
 -r 1xoq.prm
 -p dock.prm
 -o 1xoq_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1xoq.prm
1xoq test protein

DOCKING SITE
Total volume 797.5 A^3
Cavity #1	Size=6380 points; Vol=797.5 A^3; Min=(16.5,13,87.5); Max=(29,28,105.5); Center=(21.9728,20.8068,96.2504); Extent=(12.5,15,18)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Mismatch in #SUBSTRUCTURES read: Expected=679; Actual = 678
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1001:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_1002:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938680

END OF RUN
molv_	rms rms	rmc rmc
1	-27.826	-18.462	0.314	1.449	0.000
2	-26.163	-15.380	-0.920	3.995	0.000
3	-29.322	-14.547	0.029	4.533	0.000
4	-26.854	-13.420	-0.621	2.850	0.000
5	-28.211	-13.659	-0.865	1.403	0.000
6	-28.211	-15.554	2.387	8.299	0.000
7	-26.675	-13.003	-0.488	2.282	0.000
8	-27.654	-14.445	0.236	2.342	0.000
9	-16.619	-9.284	4.573	8.101	0.000
10	-27.502	-14.140	-0.281	4.036	0.000
11	-27.273	-13.929	0.120	8.110	0.000
12	-32.693	-18.297	-1.230	0.764	0.000
13	-24.841	-12.663	-0.432	1.304	0.000
14	-25.886	-11.953	-0.543	8.166	0.000
15	-29.080	-16.729	0.184	4.378	0.000
16	-30.896	-18.866	-0.451	1.360	0.000
17	-28.179	-15.111	-0.029	4.222	0.000
18	-21.340	-13.585	0.481	1.837	0.000
19	-25.921	-13.300	0.842	2.334	0.000
20	-25.360	-16.005	-0.619	4.294	0.000
21	-30.094	-13.742	-1.165	2.184	0.000
22	-21.245	-13.948	4.530	2.189	0.000
23	-24.688	-12.703	1.196	8.172	0.000
24	-32.360	-17.723	-1.072	1.889	0.000
25	-30.484	-15.706	-1.466	0.834	0.000
26	-21.409	-7.289	-1.336	8.238	0.000
27	-29.755	-15.414	-1.024	4.060	0.000
28	-31.573	-16.896	-1.124	2.067	0.000
29	-31.949	-16.575	-0.361	4.129	0.000
30	-20.293	-11.029	2.639	8.311	0.000
31	-20.728	-12.438	-0.893	1.549	0.000
32	-22.051	-14.910	0.171	4.102	0.000
33	-21.624	-6.176	-0.920	3.258	0.000
34	-29.156	-15.843	-1.289	0.793	0.000
35	-25.044	-13.451	0.107	1.984	0.000
36	-25.816	-17.493	0.597	4.553	0.000
37	-29.977	-15.234	-0.255	4.451	0.000
38	-28.868	-14.341	-0.935	2.007	0.000
39	-22.050	-13.093	0.488	8.094	0.000
40	-27.940	-17.763	0.718	4.271	0.000
41	-24.410	-14.239	0.221	8.108	0.000
42	-26.642	-13.220	-1.180	2.295	0.000
43	-29.645	-15.688	-0.464	4.300	0.000
44	-29.472	-15.228	1.023	4.499	0.000
45	-21.322	-13.990	1.722	8.421	0.000
46	-25.103	-16.815	-0.970	2.068	0.000
47	-28.102	-18.459	4.080	0.908	0.000
48	-29.072	-17.515	3.249	4.545	0.000
49	-22.256	-14.655	1.875	4.143	0.000
50	-18.678	-12.462	1.504	4.324	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xoz
Date:		Thu Nov 10 15:29:08 2011
***********************************************

Command line arguments:
-r 1xoz.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_2:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1xoz_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6466 points; Vol=808.25 A^3; Min=(39.5,28,6); Max=(55.5,40.5,21); Center=(47.2522,34.8325,13.0008); Extent=(16,12.5,15)

DOCKING SITE
Total volume 808.25 A^3
Cavity #1	Size=6466 points; Vol=808.25 A^3; Min=(39.5,28,6); Max=(55.5,40.5,21); Center=(47.2522,34.8325,13.0008); Extent=(16,12.5,15)

Cav = 6466; total = 6466
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1xoz
Date:		Thu Nov 10 15:29:25 2011
***********************************************


Command line args:
 -i 1xoz_l.sd
 -r 1xoz.prm
 -p dock.prm
 -o 1xoz_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1xoz.prm
1xoz test protein

DOCKING SITE
Total volume 808.25 A^3
Cavity #1	Size=6466 points; Vol=808.25 A^3; Min=(39.5,28,6); Max=(55.5,40.5,21); Center=(47.2522,34.8325,13.0008); Extent=(16,12.5,15)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_1:ZN
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_2:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320938965

END OF RUN
molv_	rms rms	rmc rmc
1	-22.978	-24.749	0.040	3.716	0.000
2	-22.985	-24.776	0.060	3.716	0.000
3	-24.293	-24.752	0.042	3.714	0.000
4	-24.302	-24.764	0.045	3.719	0.000
5	-24.317	-24.802	0.070	3.717	0.000
6	-22.562	-22.613	-0.353	3.954	0.000
7	-22.971	-24.742	0.040	3.718	0.000
8	-15.941	-16.294	-0.051	4.868	0.000
9	-22.958	-24.800	0.113	3.717	0.000
10	-24.287	-24.747	0.043	3.709	0.000
11	-24.305	-24.756	0.035	3.713	0.000
12	-24.300	-24.748	0.045	3.714	0.000
13	-24.273	-24.786	0.095	3.721	0.000
14	-21.283	-22.662	-0.350	3.954	0.000
15	-22.989	-24.732	0.014	3.713	0.000
16	-24.229	-24.587	-0.057	3.708	0.000
17	-24.329	-24.838	0.094	3.717	0.000
18	-21.326	-22.704	-0.352	3.952	0.000
19	-22.937	-24.688	0.018	3.722	0.000
20	-12.950	-14.766	0.086	5.568	0.000
21	-22.648	-22.712	-0.352	3.951	0.000
22	-10.582	-12.172	-0.139	5.504	0.000
23	-22.984	-24.728	0.012	3.714	0.000
24	-22.966	-24.718	0.021	3.710	0.000
25	-13.881	-16.168	0.556	6.250	0.000
26	-9.297	-11.472	0.445	5.939	0.000
27	-21.291	-22.668	-0.354	3.948	0.000
28	-24.338	-24.784	0.043	3.714	0.000
29	-15.103	-16.492	-0.340	5.696	0.000
30	-24.304	-24.808	0.088	3.717	0.000
31	-22.965	-24.750	0.055	3.718	0.000
32	-22.946	-24.654	-0.023	3.713	0.000
33	-22.671	-22.734	-0.352	3.951	0.000
34	-16.272	-17.881	-0.120	5.005	0.000
35	-22.988	-24.724	0.006	3.714	0.000
36	-21.238	-22.624	-0.352	3.956	0.000
37	-22.972	-24.720	0.016	3.715	0.000
38	-15.994	-16.278	-0.123	4.865	0.000
39	-21.368	-22.744	-0.354	3.952	0.000
40	-17.512	-17.891	-0.039	5.014	0.000
41	-23.004	-24.824	0.089	3.717	0.000
42	-24.282	-24.668	-0.018	3.711	0.000
43	-24.304	-24.785	0.066	3.717	0.000
44	-21.334	-22.717	-0.348	3.952	0.000
45	-21.297	-22.672	-0.354	3.952	0.000
46	-24.279	-24.761	0.067	3.718	0.000
47	-14.338	-14.890	0.147	5.587	0.000
48	-13.911	-16.270	0.629	6.335	0.000
49	-21.311	-22.688	-0.353	3.953	0.000
50	-23.006	-24.804	0.069	3.716	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1y6b
Date:		Thu Nov 10 15:30:15 2011
***********************************************

Command line arguments:
-r 1y6b.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1y6b_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N52 makes too many bonds
Size=8017 points; Vol=1002.12 A^3; Min=(-7.5,20.5,8.5); Max=(6.5,38.5,26.5); Center=(-0.491955,30.227,18.4088); Extent=(14,18,18)

DOCKING SITE
Total volume 1002.12 A^3
Cavity #1	Size=8017 points; Vol=1002.12 A^3; Min=(-7.5,20.5,8.5); Max=(6.5,38.5,26.5); Center=(-0.491955,30.227,18.4088); Extent=(14,18,18)

Cav = 8017; total = 8017
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1y6b
Date:		Thu Nov 10 15:30:40 2011
***********************************************


Command line args:
 -i 1y6b_l.sd
 -r 1y6b.prm
 -p dock.prm
 -o 1y6b_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1y6b.prm
1y6b test protein

DOCKING SITE
Total volume 1002.12 A^3
Cavity #1	Size=8017 points; Vol=1002.12 A^3; Min=(-7.5,20.5,8.5); Max=(6.5,38.5,26.5); Center=(-0.491955,30.227,18.4088); Extent=(14,18,18)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N52 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939040
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N52 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N52 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
1	-37.856	-25.226	-10.109	2.456	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
2	-29.990	-17.123	-10.429	2.797	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
3	-33.026	-17.429	-12.681	3.893	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
4	-38.236	-25.642	-9.773	1.882	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
5	-23.946	-11.089	-10.814	5.885	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
6	-21.472	-11.963	-6.976	9.166	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
7	-35.348	-24.832	-8.527	1.844	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
8	-31.215	-15.970	-13.586	3.669	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
9	-29.685	-17.018	-9.835	8.169	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
10	-24.795	-9.791	-12.486	3.478	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
11	-21.930	-11.510	-7.901	6.303	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
12	-22.570	-9.009	-11.534	7.675	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
13	-29.851	-19.106	-8.713	4.947	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
14	-38.325	-27.759	-7.747	2.242	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
15	-23.532	-9.401	-11.340	4.033	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
16	-26.480	-14.588	-9.604	4.372	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
17	-26.824	-13.182	-11.988	3.758	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
18	-37.623	-26.418	-8.693	2.140	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
19	-23.748	-16.775	-4.514	5.140	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
20	-44.386	-30.036	-11.417	1.507	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
21	-36.756	-24.546	-9.678	2.353	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
22	-28.873	-12.332	-14.113	4.427	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
23	-27.821	-14.146	-12.036	4.088	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
24	-27.307	-16.451	-9.234	5.197	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
25	-24.165	-9.801	-11.931	8.399	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
26	-25.678	-10.891	-12.377	7.722	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
27	-29.276	-16.928	-9.519	3.679	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
28	-22.311	-10.171	-10.492	7.476	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
29	-30.779	-17.091	-11.258	8.177	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
30	-21.538	-7.795	-10.912	7.768	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
31	-37.479	-28.344	-6.402	2.158	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
32	-31.459	-20.340	-8.614	4.171	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
33	-30.990	-15.858	-12.203	8.004	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
34	-39.732	-26.755	-10.470	2.223	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
35	-41.451	-29.387	-9.246	1.636	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
36	-25.645	-12.871	-11.125	8.228	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
37	-24.584	-12.122	-10.413	8.348	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
38	-23.914	-12.497	-9.446	3.871	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
39	-28.702	-15.202	-10.977	5.045	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
40	-29.252	-16.549	-11.049	3.406	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
41	-19.483	-7.976	-9.369	8.377	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
42	-34.518	-20.145	-11.539	3.965	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
43	-34.122	-19.929	-11.257	4.189	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
44	-21.822	-9.861	-10.323	9.388	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
45	-23.224	-10.047	-10.337	8.438	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
46	-37.730	-25.473	-9.727	2.232	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
47	-35.368	-22.704	-10.599	2.474	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
48	-25.821	-10.887	-13.289	7.786	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
49	-34.842	-22.692	-9.752	2.417	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
50	-26.183	-14.079	-10.148	7.270	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ygc
Date:		Thu Nov 10 15:33:31 2011
***********************************************

Command line arguments:
-r 1ygc.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1ygc_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N62 makes too many bonds
Size=9797 points; Vol=1224.62 A^3; Min=(2,34,23); Max=(19,50,41); Center=(9.67572,42.2169,32.4675); Extent=(17,16,18)

DOCKING SITE
Total volume 1224.62 A^3
Cavity #1	Size=9797 points; Vol=1224.62 A^3; Min=(2,34,23); Max=(19,50,41); Center=(9.67572,42.2169,32.4675); Extent=(17,16,18)

Cav = 9797; total = 9797
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ygc
Date:		Thu Nov 10 15:34:02 2011
***********************************************


Command line args:
 -i 1ygc_l.sd
 -r 1ygc.prm
 -p dock.prm
 -o 1ygc_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1ygc.prm
1ygc test protein

DOCKING SITE
Total volume 1224.62 A^3
Cavity #1	Size=9797 points; Vol=1224.62 A^3; Min=(2,34,23); Max=(19,50,41); Center=(9.67572,42.2169,32.4675); Extent=(17,16,18)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N62 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939243
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N62 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N62 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
1	-30.403	-28.505	1.212	2.897	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
2	-22.724	-21.859	-1.016	8.218	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
3	-18.796	-12.847	1.861	6.123	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
4	-30.252	-31.029	1.800	3.238	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
5	-37.053	-30.059	-1.904	0.825	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
6	-19.350	-18.616	5.342	7.797	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
7	-24.573	-28.794	7.884	5.452	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
8	-31.329	-29.648	3.527	2.072	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
9	-37.133	-32.278	0.229	3.580	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
10	-21.171	-20.995	1.370	5.376	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
11	-24.643	-21.439	2.297	6.243	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
12	-32.296	-28.763	2.410	3.418	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
13	-20.355	-19.556	1.338	8.066	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
14	-41.752	-34.677	0.142	3.019	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
15	-35.569	-32.766	2.198	2.161	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
16	-37.709	-35.977	1.479	1.618	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
17	-22.355	-18.845	1.594	5.602	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
18	-12.693	-13.374	7.885	3.374	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
19	-23.896	-23.366	1.550	5.379	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
20	-29.081	-23.555	2.798	5.364	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
21	-16.867	-17.973	2.876	3.548	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
22	-29.871	-30.550	1.904	4.287	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
23	-22.782	-18.138	0.568	3.317	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
24	-26.828	-23.799	3.314	3.107	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
25	-37.631	-31.195	-1.353	1.261	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
26	-24.311	-24.237	6.213	7.812	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
27	-33.316	-30.657	2.611	3.031	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
28	-30.998	-28.214	2.118	3.544	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
29	-32.230	-30.975	2.015	3.043	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
30	-17.512	-10.456	-0.410	7.833	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
31	-32.934	-33.658	2.517	2.806	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
32	-21.356	-15.459	2.677	8.757	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
33	-33.173	-26.657	0.236	3.372	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
34	-9.493	-10.931	8.538	6.301	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
35	-34.623	-33.162	0.517	4.271	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
36	-27.122	-23.506	1.437	7.425	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
37	-14.751	-18.463	6.605	5.866	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
38	-35.004	-28.918	0.953	1.620	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
39	-30.855	-35.556	8.734	2.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
40	-15.913	-24.256	9.282	6.265	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
41	-24.883	-26.166	6.556	6.700	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
42	-20.083	-22.988	2.947	3.818	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
43	-44.411	-40.535	1.051	1.275	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
44	-22.809	-20.663	5.131	2.604	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
45	-38.851	-34.530	2.651	2.285	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
46	-20.956	-25.978	4.192	2.552	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
47	-10.773	-12.640	8.584	4.918	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
48	-37.806	-30.802	0.128	5.699	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
49	-34.983	-28.262	-0.727	4.232	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N42 makes too many bonds
50	-18.180	-21.715	7.904	6.195	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yqy
Date:		Thu Nov 10 15:40:50 2011
***********************************************

Command line arguments:
-r 1yqy.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_601:ZN

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1yqy_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
Size=5310 points; Vol=663.75 A^3; Min=(3.5,11,21.5); Max=(18.5,25.5,33.5); Center=(11.2419,17.7716,27.0574); Extent=(15,14.5,12)

DOCKING SITE
Total volume 663.75 A^3
Cavity #1	Size=5310 points; Vol=663.75 A^3; Min=(3.5,11,21.5); Max=(18.5,25.5,33.5); Center=(11.2419,17.7716,27.0574); Extent=(15,14.5,12)

Cav = 5310; total = 5310
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yqy
Date:		Thu Nov 10 15:41:05 2011
***********************************************


Command line args:
 -i 1yqy_l.sd
 -r 1yqy.prm
 -p dock.prm
 -o 1yqy_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1yqy.prm
1yqy test protein

DOCKING SITE
Total volume 663.75 A^3
Cavity #1	Size=5310 points; Vol=663.75 A^3; Min=(3.5,11,21.5); Max=(18.5,25.5,33.5); Center=(11.2419,17.7716,27.0574); Extent=(15,14.5,12)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Zn
RbtMOL2FileSource: INFO Atomic number = 30
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:ZN_601:ZN

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939665
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O23 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
1	-15.021	-16.724	-0.941	7.086	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
2	-15.454	-15.373	-1.741	1.480	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
3	-29.671	-25.365	-0.583	2.961	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
4	-24.471	-20.813	-0.815	6.977	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
5	-25.282	-28.515	0.243	1.239	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
6	-23.603	-24.921	0.265	7.146	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
7	-18.535	-19.325	-0.533	6.993	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
8	-15.926	-14.210	0.811	6.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
9	-24.434	-21.340	-0.041	7.333	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
10	-17.138	-15.050	0.907	7.272	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
11	-22.270	-22.044	-0.603	7.364	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
12	-23.535	-19.256	-0.271	7.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
13	-20.643	-20.824	-2.191	3.250	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
14	-22.065	-23.805	0.707	1.825	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
15	-15.379	-13.822	-0.889	6.861	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
16	-20.065	-22.107	0.379	4.392	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
17	-18.997	-20.169	-1.139	3.312	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
18	-15.259	-15.641	0.294	3.069	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
19	-25.165	-18.800	-3.386	6.338	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
20	-24.110	-23.199	0.465	7.202	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
21	-29.446	-24.917	-0.594	2.927	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
22	-23.321	-19.255	-0.044	7.218	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
23	-20.842	-22.383	1.037	3.804	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
24	-21.427	-21.622	-0.365	2.127	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
25	-22.073	-18.812	-0.324	7.079	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
26	-22.945	-18.568	-3.488	7.129	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
27	-22.237	-20.259	1.949	4.542	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
28	-20.763	-20.553	0.440	7.546	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
29	-23.887	-28.596	3.106	2.952	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
30	-21.222	-19.152	-0.152	2.244	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
31	-17.565	-19.118	-0.156	7.358	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
32	-20.382	-22.331	-0.064	7.369	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
33	-19.391	-21.563	-0.393	6.894	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
34	-20.275	-23.330	-0.277	2.080	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
35	-20.824	-24.144	-0.079	3.210	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
36	-20.661	-20.890	-0.184	6.670	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
37	-21.963	-24.385	0.610	3.690	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
38	-23.201	-18.297	-3.521	6.333	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
39	-23.175	-20.010	0.783	3.528	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
40	-17.686	-19.855	0.888	7.346	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
41	-21.451	-21.336	-0.973	6.518	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
42	-26.542	-21.195	-1.335	1.134	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
43	-18.147	-13.972	-0.339	4.370	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
44	-20.173	-16.239	0.090	7.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
45	-16.914	-21.672	1.330	3.410	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
46	-20.274	-18.027	0.600	4.481	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
47	-14.726	-14.804	-0.432	3.465	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
48	-22.406	-17.882	-0.522	7.226	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
49	-21.160	-20.683	-0.619	7.042	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O16 makes too few bonds
50	-13.842	-11.469	-0.934	3.993	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yv3
Date:		Thu Nov 10 15:43:38 2011
***********************************************

Command line arguments:
-r 1yv3.prm
-was
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: V
RbtMOL2FileSource: INFO Atomic number = 23
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_997:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:VO_4998:V
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_700:MG

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1yv3_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=4408 points; Vol=551 A^3; Min=(15.5,31.5,30); Max=(30,44.5,43); Center=(21.8878,38.1576,36.746); Extent=(14.5,13,13)

DOCKING SITE
Total volume 551 A^3
Cavity #1	Size=4408 points; Vol=551 A^3; Min=(15.5,31.5,30); Max=(30,44.5,43); Center=(21.8878,38.1576,36.746); Extent=(14.5,13,13)

Cav = 4408; total = 4408
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yv3
Date:		Thu Nov 10 15:43:53 2011
***********************************************


Command line args:
 -i 1yv3_l.sd
 -r 1yv3.prm
 -p dock.prm
 -o 1yv3_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1yv3.prm
1yv3 test protein

DOCKING SITE
Total volume 551 A^3
Cavity #1	Size=4408 points; Vol=551 A^3; Min=(15.5,31.5,30); Max=(30,44.5,43); Center=(21.8878,38.1576,36.746); Extent=(14.5,13,13)

RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: V
RbtMOL2FileSource: INFO Atomic number = 23
RbtMOL2FileSource: INFO Attempting to identify element by 1st 2 chars of FFType string: Mg
RbtMOL2FileSource: INFO Atomic number = 12
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_997:MG
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:VO_4998:V
RbtMOL2FileSource: WARNING Undefined Tripos type for UNK:MG_700:MG

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939833

END OF RUN
molv_	rms rms	rmc rmc
1	-37.462	-29.571	-3.896	0.733	0.000
2	-38.434	-30.604	-4.084	0.352	0.000
3	-37.969	-31.328	-3.822	0.267	0.000
4	-35.959	-30.464	-2.670	1.205	0.000
5	-37.944	-30.667	-4.101	0.363	0.000
6	-37.587	-31.061	-2.762	1.081	0.000
7	-29.047	-21.651	-4.177	6.287	0.000
8	-36.509	-29.660	-3.892	0.653	0.000
9	-30.500	-22.626	-4.394	6.245	0.000
10	-38.652	-30.588	-4.065	0.367	0.000
11	-36.916	-31.019	-2.963	1.073	0.000
12	-37.911	-31.001	-2.912	1.071	0.000
13	-39.975	-30.745	-4.072	0.366	0.000
14	-37.568	-31.024	-2.820	1.075	0.000
15	-37.651	-30.994	-2.907	1.076	0.000
16	-38.410	-30.620	-4.079	0.360	0.000
17	-37.925	-30.982	-2.942	1.075	0.000
18	-37.162	-31.099	-2.894	1.077	0.000
19	-37.904	-30.959	-2.940	1.072	0.000
20	-38.001	-30.755	-4.067	0.360	0.000
21	-37.141	-29.372	-4.015	0.880	0.000
22	-36.970	-30.364	-3.782	0.675	0.000
23	-38.747	-30.866	-3.889	0.271	0.000
24	-38.548	-30.705	-4.086	0.363	0.000
25	-37.926	-30.647	-4.112	0.311	0.000
26	-37.886	-30.939	-2.962	1.077	0.000
27	-38.790	-31.130	-2.749	1.081	0.000
28	-38.487	-30.666	-4.068	0.358	0.000
29	-36.139	-28.265	-3.878	0.351	0.000
30	-38.733	-30.462	-3.840	0.688	0.000
31	-38.849	-29.437	-4.181	1.005	0.000
32	-38.785	-29.540	-3.999	0.784	0.000
33	-36.635	-29.916	-2.722	1.198	0.000
34	-38.343	-30.662	-3.935	0.326	0.000
35	-38.733	-30.632	-4.097	0.366	0.000
36	-35.911	-30.834	-4.031	0.328	0.000
37	-38.678	-30.863	-3.821	0.254	0.000
38	-37.994	-30.759	-4.081	0.353	0.000
39	-38.724	-30.602	-4.118	0.376	0.000
40	-35.838	-28.294	-3.185	1.144	0.000
41	-39.983	-30.726	-4.079	0.362	0.000
42	-38.732	-30.631	-4.083	0.334	0.000
43	-37.985	-30.705	-4.096	0.368	0.000
44	-37.668	-30.743	-3.976	0.302	0.000
45	-36.786	-30.924	-2.983	1.075	0.000
46	-38.359	-30.785	-3.821	0.286	0.000
47	-38.482	-30.612	-4.115	0.348	0.000
48	-35.344	-31.141	-2.920	1.075	0.000
49	-38.466	-30.698	-4.067	0.367	0.000
50	-35.842	-30.822	-3.978	0.326	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yvf
Date:		Thu Nov 10 15:45:49 2011
***********************************************

Command line arguments:
-r 1yvf.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1yvf_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
Size=7458 points; Vol=932.25 A^3; Min=(-19,50,42); Max=(-3,63,57); Center=(-10.531,55.6423,49.8575); Extent=(16,13,15)

DOCKING SITE
Total volume 932.25 A^3
Cavity #1	Size=7458 points; Vol=932.25 A^3; Min=(-19,50,42); Max=(-3,63,57); Center=(-10.531,55.6423,49.8575); Extent=(16,13,15)

Cav = 7458; total = 7458
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1yvf
Date:		Thu Nov 10 15:46:10 2011
***********************************************


Command line args:
 -i 1yvf_l.sd
 -r 1yvf.prm
 -p dock.prm
 -o 1yvf_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1yvf.prm
1yvf test protein

DOCKING SITE
Total volume 932.25 A^3
Cavity #1	Size=7458 points; Vol=932.25 A^3; Min=(-19,50,42); Max=(-3,63,57); Center=(-10.531,55.6423,49.8575); Extent=(16,13,15)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939970
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O28 makes too few bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
1	-28.173	-19.833	0.063	2.038	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
2	-28.373	-19.825	-0.113	1.705	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
3	-28.494	-19.729	-0.341	1.796	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
4	-22.332	-17.166	0.218	2.301	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
5	-16.511	-12.140	-0.552	7.152	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
6	-25.831	-19.967	-0.510	1.209	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
7	-24.944	-17.109	0.492	1.996	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
8	-24.711	-20.456	-0.549	0.993	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
9	-27.978	-20.071	0.477	2.227	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
10	-28.583	-19.829	-0.386	1.437	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
11	-22.131	-18.154	-0.252	1.840	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
12	-18.397	-19.599	-0.173	1.920	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
13	-23.486	-19.395	-0.214	1.816	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
14	-28.565	-20.147	-0.055	1.240	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
15	-22.704	-18.689	-0.201	1.944	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
16	-27.602	-18.817	-0.404	1.680	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
17	-28.666	-20.341	0.002	1.380	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
18	-26.757	-17.906	-0.538	2.064	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
19	-28.039	-19.391	-0.367	1.805	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
20	-23.924	-19.526	-0.539	1.597	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
21	-28.055	-19.893	0.204	2.019	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
22	-29.475	-20.564	-0.547	0.995	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
23	-25.971	-20.082	-0.634	1.325	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
24	-24.563	-20.042	-0.665	1.363	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
25	-28.527	-20.115	0.003	1.253	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
26	-24.926	-20.675	-0.411	0.995	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
27	-28.478	-19.549	-0.528	1.581	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
28	-26.165	-17.501	-0.412	2.780	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
29	-26.235	-20.693	-0.208	0.857	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
30	-25.384	-19.570	-0.552	2.097	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
31	-28.572	-19.608	-0.573	2.103	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
32	-27.248	-18.290	-0.606	2.755	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
33	-20.582	-17.284	0.364	7.035	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
34	-28.450	-20.029	-0.111	1.249	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
35	-29.330	-20.606	-0.337	1.010	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
36	-29.432	-20.539	-0.544	0.983	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
37	-24.711	-20.531	-0.376	0.802	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
38	-23.302	-15.893	0.897	7.650	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
39	-28.983	-20.086	-0.460	1.257	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
40	-29.346	-20.692	-0.292	0.800	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
41	-21.090	-13.085	0.322	6.838	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
42	-27.830	-19.503	0.019	1.798	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
43	-29.513	-20.698	-0.463	0.977	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
44	-28.370	-19.984	0.019	1.999	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
45	-16.081	-13.633	2.762	6.880	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
46	-29.199	-20.501	-0.301	0.854	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
47	-16.845	-12.482	-0.524	7.132	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
48	-29.367	-20.521	-0.449	1.047	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
49	-28.554	-19.494	-0.703	1.683	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 400
O20 makes too few bonds
50	-18.375	-17.410	-0.449	2.205	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ywr
Date:		Thu Nov 10 15:48:36 2011
***********************************************

Command line arguments:
-r 1ywr.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1ywr_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N37 makes too many bonds
Size=8367 points; Vol=1045.88 A^3; Min=(-4.5,-10.5,12); Max=(9,6,30); Center=(1.82724,-1.63159,21.8699); Extent=(13.5,16.5,18)

DOCKING SITE
Total volume 1045.88 A^3
Cavity #1	Size=8367 points; Vol=1045.88 A^3; Min=(-4.5,-10.5,12); Max=(9,6,30); Center=(1.82724,-1.63159,21.8699); Extent=(13.5,16.5,18)

Cav = 8367; total = 8367
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1ywr
Date:		Thu Nov 10 15:48:59 2011
***********************************************


Command line args:
 -i 1ywr_l.sd
 -r 1ywr.prm
 -p dock.prm
 -o 1ywr_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1ywr.prm
1ywr test protein

DOCKING SITE
Total volume 1045.88 A^3
Cavity #1	Size=8367 points; Vol=1045.88 A^3; Min=(-4.5,-10.5,12); Max=(9,6,30); Center=(1.82724,-1.63159,21.8699); Extent=(13.5,16.5,18)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320940139
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N53 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N37 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
1	-15.014	-12.078	3.085	6.887	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
2	-12.980	-9.953	2.769	7.051	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
3	-10.947	-8.127	3.399	8.017	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
4	-22.271	-17.854	1.857	6.025	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
5	-23.313	-19.913	2.812	5.698	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
6	-10.501	-14.892	4.774	5.570	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
7	-24.342	-23.399	4.867	5.782	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
8	-24.257	-22.095	3.105	6.670	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
9	-31.905	-27.226	1.301	5.900	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
10	-13.475	-13.085	5.580	7.256	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
11	-29.485	-23.778	0.456	5.539	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
12	-18.968	-15.773	2.690	5.881	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
13	-25.423	-23.208	4.003	5.994	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
14	-16.634	-15.374	4.961	5.396	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
15	-14.658	-17.170	7.562	5.083	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
16	-21.952	-18.496	1.651	5.648	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
17	-12.221	-14.595	3.213	6.901	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
18	-8.557	-9.014	1.864	7.164	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
19	-8.310	-8.165	5.688	6.814	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
20	-12.018	-12.898	1.576	7.596	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
21	-15.852	-11.651	1.876	6.989	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
22	-20.055	-17.744	3.734	5.810	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
23	-10.090	-12.607	3.791	7.766	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
24	-19.920	-15.017	0.777	6.823	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
25	-10.915	-12.778	7.695	6.080	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
26	-11.479	-12.531	2.152	6.558	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
27	-20.118	-18.276	4.270	5.738	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
28	-7.794	-12.893	5.808	6.410	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
29	-12.356	-14.874	8.211	7.603	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
30	-13.884	-16.334	3.279	5.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
31	-14.631	-15.784	2.584	6.151	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
32	-14.806	-15.287	6.233	5.950	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
33	-17.879	-18.792	1.954	5.643	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
34	-21.387	-15.870	0.550	7.198	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
35	-13.062	-15.299	3.559	5.038	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
36	-19.533	-17.773	3.894	5.781	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
37	-16.352	-18.526	8.566	5.013	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
38	-17.365	-13.847	2.509	4.248	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
39	-11.903	-10.309	3.556	7.434	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
40	-6.562	-8.612	2.296	7.373	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
41	-13.681	-8.150	-0.276	7.146	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
42	-16.846	-17.055	5.646	6.713	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
43	-14.996	-11.054	2.494	4.915	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
44	-17.588	-17.206	5.301	6.181	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
45	-13.919	-16.887	8.004	7.191	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
46	-18.453	-19.303	1.953	5.598	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
47	-15.781	-15.278	5.493	8.008	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
48	-22.441	-18.704	2.367	5.645	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
49	-13.395	-13.693	6.731	7.627	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N33 makes too many bonds
50	-19.361	-18.241	4.376	5.750	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1z95
Date:		Thu Nov 10 15:51:53 2011
***********************************************

Command line arguments:
-r 1z95.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	1z95_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=5487 points; Vol=685.875 A^3; Min=(19.5,-4.5,0.5); Max=(35.5,11,16); Center=(27.9087,1.83625,6.41052); Extent=(16,15.5,15.5)

DOCKING SITE
Total volume 685.875 A^3
Cavity #1	Size=5487 points; Vol=685.875 A^3; Min=(19.5,-4.5,0.5); Max=(35.5,11,16); Center=(27.9087,1.83625,6.41052); Extent=(16,15.5,15.5)

Cav = 5487; total = 5487
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/1z95
Date:		Thu Nov 10 15:52:08 2011
***********************************************


Command line args:
 -i 1z95_l.sd
 -r 1z95.prm
 -p dock.prm
 -o 1z95_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
1z95.prm
1z95 test protein

DOCKING SITE
Total volume 685.875 A^3
Cavity #1	Size=5487 points; Vol=685.875 A^3; Min=(19.5,-4.5,0.5); Max=(35.5,11,16); Center=(27.9087,1.83625,6.41052); Extent=(16,15.5,15.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320940328

END OF RUN
molv_	rms rms	rmc rmc
1	-24.378	44.324	-69.727	6.610	0.000
2	-76.322	7.764	-81.899	2.883	0.000
3	-63.971	14.405	-79.707	4.386	0.000
4	-87.501	-2.434	-85.493	3.121	0.000
5	-88.888	0.578	-87.306	2.882	0.000
6	-1.580	76.704	-79.625	7.210	0.000
7	36.358	122.397	-85.438	7.086	0.000
8	-66.189	22.945	-87.093	3.087	0.000
9	-77.596	7.776	-83.418	3.542	0.000
10	-44.727	39.581	-87.417	8.240	0.000
11	-3.166	81.070	-86.811	7.223	0.000
12	-58.426	31.568	-88.465	3.409	0.000
13	-82.094	8.652	-88.560	3.428	0.000
14	-40.437	32.054	-71.715	5.588	0.000
15	-87.711	1.721	-89.834	3.073	0.000
16	-24.815	50.892	-78.405	5.459	0.000
17	-86.671	2.599	-89.967	3.532	0.000
18	-84.100	9.904	-91.815	2.984	0.000
19	-55.249	28.722	-84.751	7.943	0.000
20	-85.468	0.060	-86.010	3.338	0.000
21	-57.179	32.844	-87.958	3.078	0.000
22	-39.111	44.582	-84.684	6.908	0.000
23	-91.492	-2.865	-89.308	3.403	0.000
24	-88.950	3.904	-90.673	3.511	0.000
25	-83.907	6.517	-91.121	3.330	0.000
26	-37.032	48.987	-86.778	7.778	0.000
27	-84.941	6.511	-89.257	3.352	0.000
28	-96.199	-4.447	-89.557	2.956	0.000
29	-89.129	-0.177	-89.404	3.400	0.000
30	-64.859	23.793	-86.553	4.705	0.000
31	-70.140	18.695	-86.933	6.997	0.000
32	-81.326	8.353	-88.784	3.007	0.000
33	-83.669	5.871	-87.348	3.159	0.000
34	-71.798	18.806	-91.772	3.299	0.000
35	-88.803	0.676	-87.476	2.993	0.000
36	-35.967	51.612	-86.186	7.304	0.000
37	-97.548	-4.920	-90.529	3.377	0.000
38	-53.780	37.548	-92.079	7.706	0.000
39	-93.545	-9.205	-85.039	3.247	0.000
40	-86.186	2.486	-86.618	3.508	0.000
41	-86.016	0.679	-87.389	3.366	0.000
42	-87.626	2.685	-91.045	3.399	0.000
43	-72.572	14.990	-88.243	3.471	0.000
44	-17.332	52.846	-72.544	6.919	0.000
45	-68.412	13.947	-84.991	3.019	0.000
46	-67.846	21.137	-87.037	3.014	0.000
47	-23.571	67.762	-89.187	8.280	0.000
48	-68.678	19.571	-86.314	3.631	0.000
49	-85.755	4.647	-88.643	7.723	0.000
50	-58.966	25.495	-86.030	3.832	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2bm2
Date:		Thu Nov 10 15:31:29 2011
***********************************************

Command line arguments:
-r 2bm2.prm
-was
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H3
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H5
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H6
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H18
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H19
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H23
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H26
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H27
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H28
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H29
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H30

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	2bm2_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
Size=8404 points; Vol=1050.5 A^3; Min=(29,106,75); Max=(49.5,120.5,89); Center=(38.4005,112.605,82.5055); Extent=(20.5,14.5,14)

DOCKING SITE
Total volume 1050.5 A^3
Cavity #1	Size=8404 points; Vol=1050.5 A^3; Min=(29,106,75); Max=(49.5,120.5,89); Center=(38.4005,112.605,82.5055); Extent=(20.5,14.5,14)

Cav = 8404; total = 8404
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2bm2
Date:		Thu Nov 10 15:32:06 2011
***********************************************


Command line args:
 -i 2bm2_l.sd
 -r 2bm2.prm
 -p dock.prm
 -o 2bm2_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
2bm2.prm
2bm2 test protein

DOCKING SITE
Total volume 1050.5 A^3
Cavity #1	Size=8404 points; Vol=1050.5 A^3; Min=(29,106,75); Max=(49.5,120.5,89); Center=(38.4005,112.605,82.5055); Extent=(20.5,14.5,14)

RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H2
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H3
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H5
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H6
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H18
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H19
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H23
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H26
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H27
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H28
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H29
RbtMOL2FileSource: INFO Removing orphan hydrogen UNK:PM_23211:H30

No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939126
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds

END OF RUN
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N14 makes too many bonds
molv_	rms rms	rmc rmc
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
1	-19.832	-15.623	0.595	2.950	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
2	-18.850	-15.555	1.273	3.778	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
3	-34.879	-30.401	0.082	1.123	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
4	-26.384	-20.939	0.243	2.917	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
5	-27.797	-21.946	-0.899	2.204	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
6	-23.546	-15.996	-2.723	2.641	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
7	-29.913	-24.128	-1.416	2.547	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
8	-21.248	-19.917	1.863	2.865	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
9	-19.680	-23.364	4.529	2.170	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
10	-25.237	-20.834	2.034	1.578	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
11	-26.598	-25.272	-1.074	2.090	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
12	-24.848	-20.282	0.250	3.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
13	-25.186	-26.672	0.063	1.906	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
14	-23.958	-19.928	0.256	2.366	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
15	-24.673	-21.680	1.779	2.873	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
16	-19.610	-13.120	-2.232	3.055	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
17	-23.358	-18.143	-1.982	2.893	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
18	-26.309	-27.726	1.487	1.540	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
19	-20.781	-14.142	-1.416	3.065	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
20	-21.327	-16.365	-0.806	9.237	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
21	-27.803	-28.977	0.960	1.092	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
22	-25.205	-20.945	0.003	2.747	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
23	-22.625	-19.050	-0.334	9.490	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
24	-29.434	-26.405	1.776	1.926	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
25	-22.806	-23.827	-1.036	2.355	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
26	-17.949	-12.948	-0.222	10.074	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
27	-17.353	-11.603	-2.508	3.484	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
28	-25.447	-19.166	-1.063	3.903	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
29	-33.573	-25.671	-1.589	2.113	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
30	-13.989	-9.110	-0.059	3.833	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
31	-28.426	-23.792	-1.319	3.508	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
32	-32.233	-28.568	-0.426	1.865	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
33	-11.167	-11.798	1.437	8.668	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
34	-21.226	-14.133	-2.656	10.168	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
35	-27.596	-23.930	1.020	2.439	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
36	-20.218	-16.610	1.876	9.471	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
37	-32.950	-25.282	-2.042	1.690	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
38	-24.617	-25.996	0.246	1.886	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
39	-32.823	-25.072	-1.613	2.108	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
40	-14.361	-8.275	-1.269	3.324	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
41	-17.754	-16.709	4.680	2.405	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
42	-35.090	-30.402	0.430	1.127	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
43	-27.885	-22.388	-2.432	2.076	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
44	-21.319	-16.169	-0.168	9.521	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
45	-22.862	-17.636	-1.213	4.436	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
46	-26.336	-23.146	0.647	1.581	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
47	-20.547	-18.592	1.344	3.657	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
48	-27.387	-24.915	3.945	1.727	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
49	-27.283	-22.694	0.900	3.379	0.000
**WARNING** RBT_MODEL_ERROR at ../src/lib/RbtMdlFileSource.cxx, line 407
N8 makes too many bonds
50	-29.964	-22.277	-2.764	1.907	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2br1
Date:		Thu Nov 10 15:35:35 2011
***********************************************

Command line arguments:
-r 2br1.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	2br1_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=7742 points; Vol=967.75 A^3; Min=(8.5,-12,4.5); Max=(28,2.5,16.5); Center=(18.4918,-3.74212,10.6159); Extent=(19.5,14.5,12)

DOCKING SITE
Total volume 967.75 A^3
Cavity #1	Size=7742 points; Vol=967.75 A^3; Min=(8.5,-12,4.5); Max=(28,2.5,16.5); Center=(18.4918,-3.74212,10.6159); Extent=(19.5,14.5,12)

Cav = 7742; total = 7742
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2br1
Date:		Thu Nov 10 15:35:55 2011
***********************************************


Command line args:
 -i 2br1_l.sd
 -r 2br1.prm
 -p dock.prm
 -o 2br1_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
2br1.prm
2br1 test protein

DOCKING SITE
Total volume 967.75 A^3
Cavity #1	Size=7742 points; Vol=967.75 A^3; Min=(8.5,-12,4.5); Max=(28,2.5,16.5); Center=(18.4918,-3.74212,10.6159); Extent=(19.5,14.5,12)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939355

END OF RUN
molv_	rms rms	rmc rmc
1	-24.608	-16.061	-3.389	1.588	0.000
2	-23.730	-14.111	-3.642	1.102	0.000
3	-23.863	-13.867	-4.122	1.298	0.000
4	-22.414	-15.979	-3.006	1.489	0.000
5	-25.000	-16.064	-3.029	1.529	0.000
6	-23.687	-14.758	-3.150	1.676	0.000
7	-22.944	-14.266	-3.933	1.409	0.000
8	-24.911	-15.306	-3.868	1.296	0.000
9	-21.155	-13.486	-3.104	1.657	0.000
10	-23.722	-15.908	-1.732	1.645	0.000
11	-26.393	-17.775	-2.571	1.761	0.000
12	-23.280	-15.171	-3.349	1.548	0.000
13	-26.265	-17.031	-3.212	1.735	0.000
14	-22.825	-15.209	-2.995	1.722	0.000
15	-26.055	-17.495	-2.813	1.623	0.000
16	-21.044	-12.298	-3.117	6.585	0.000
17	-25.922	-17.756	-3.303	1.735	0.000
18	-22.975	-13.734	-3.353	1.149	0.000
19	-23.447	-15.270	-3.216	1.708	0.000
20	-24.953	-17.827	-1.640	6.858	0.000
21	-22.158	-14.498	-2.790	1.752	0.000
22	-27.067	-17.998	-3.063	1.485	0.000
23	-23.954	-15.293	-2.768	1.566	0.000
24	-25.603	-16.671	-3.116	1.318	0.000
25	-23.952	-16.614	-3.060	1.186	0.000
26	-25.169	-17.125	-3.068	1.384	0.000
27	-24.166	-15.671	-2.527	1.471	0.000
28	-27.058	-18.344	-3.046	1.199	0.000
29	-22.608	-15.494	-1.106	1.968	0.000
30	-24.887	-14.219	-4.989	1.545	0.000
31	-22.461	-13.124	-3.667	1.386	0.000
32	-27.201	-17.973	-3.211	1.578	0.000
33	-23.878	-14.894	-2.909	1.577	0.000
34	-24.272	-15.202	-3.089	1.421	0.000
35	-25.878	-17.647	-3.132	1.453	0.000
36	-22.769	-13.461	-3.335	1.495	0.000
37	-23.520	-14.041	-3.378	1.506	0.000
38	-24.325	-15.403	-2.907	1.465	0.000
39	-23.970	-16.010	-3.089	1.415	0.000
40	-24.186	-15.165	-3.155	1.338	0.000
41	-24.829	-15.513	-3.258	1.100	0.000
42	-27.769	-18.658	-3.285	1.538	0.000
43	-24.536	-14.486	-4.164	0.871	0.000
44	-23.788	-14.383	-3.598	1.845	0.000
45	-24.253	-14.944	-3.214	1.358	0.000
46	-25.887	-17.017	-3.055	1.371	0.000
47	-26.638	-17.722	-3.105	1.525	0.000
48	-22.920	-14.046	-3.265	1.871	0.000
49	-24.216	-15.116	-3.228	1.539	0.000
50	-22.705	-14.157	-2.768	1.400	0.000
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDcavity ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDcavity.cxx#3 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2bsm
Date:		Thu Nov 10 15:38:54 2011
***********************************************

Command line arguments:
-r 2bsm.prm
-was

MAPPER
CLASS	RbtLigandSiteMapper
ENABLED	TRUE
GRIDSTEP	0.5
MAX_CAVITIES	1
MIN_VOLUME	100
NAME	MAPPER
RADIUS	4.0
REF_MOL	2bsm_c.sd
SMALL_SPHERE	1.0
TRACE	1
VOL_INCR	0.0

Size=6757 points; Vol=844.625 A^3; Min=(25,2,18); Max=(38.5,16,34.5); Center=(32.7991,7.86939,25.2924); Extent=(13.5,14,16.5)

DOCKING SITE
Total volume 844.625 A^3
Cavity #1	Size=6757 points; Vol=844.625 A^3; Min=(25,2,18); Max=(38.5,16,34.5); Center=(32.7991,7.86939,25.2924); Extent=(13.5,14,16.5)

Cav = 6757; total = 6757
***********************************************
Copyright (C) RiboTargets 1998-2003, Vernalis (R&D) Ltd 2003-2006
Executable:	rDock ($Id: //depot/dev/client3/rdock/2006.1/src/exe/rDock.cxx#4 $)
Library:	libRbt.so/2006.1/901 2006/09/27
RBT_ROOT:	/y/programs/rdock/2006.2_release_FC3
RBT_HOME:	/y/people/ss777
Current dir:	/y/people/ss777/rdock/astex_diverse_smile/2bsm
Date:		Thu Nov 10 15:39:10 2011
***********************************************


Command line args:
 -i 2bsm_l.sd
 -r 2bsm.prm
 -p dock.prm
 -o 2bsm_test
 -n 50
Reading polar hydrogens only from ligand SD file

DOCKING PROTOCOL:
/y/programs/rdock/2006.2_release_FC3/data/scripts/dock.prm
Free docking (indexed VDW)

RECEPTOR:
2bsm.prm
2bsm test protein

DOCKING SITE
Total volume 844.625 A^3
Cavity #1	Size=6757 points; Vol=844.625 A^3; Min=(25,2,18); Max=(38.5,16,34.5); Center=(32.7991,7.86939,25.2924); Extent=(13.5,14,16.5)


No solvent

------------- Terminate filter 0------------

if (SCORE.NRUNS - 49 ) > 0 then
	0.0 
else
	-1.0 
end


**************************************************
RECORD #1
NAME:   LIGAND
RANDOM_NUMBER_SEED:           1320939550

END OF RUN
molv_	rms rms	rmc rmc
1	-43.351	-26.092	-4.470	0.768	0.000
2	-37.897	-27.295	-1.933	1.161	0.000
3	-34.223	-25.917	-2.784	1.376	0.000
4	-40.431	-24.844	-3.929	1.923	0.000
5	-42.404	-27.240	-3.444	0.969	0.000
6	-39.765	-23.599	-4.406	2.106	0.000
7	-34.097	-20.009	-3.932	2.223	0.000
8	-42.864	-27.435	-3.630	1.275	0.000
9	-38.533	-26.310	-2.623	1.002	0.000
10	-42.491	-27.406	-2.336	1.074	0.000
11	-38.260	-27.009	-2.570	1.074	0.000
12	-41.184	-25.359	-4.032	1.180	0.000
13	-33.621	-22.043	-2.872	1.236	0.000
14	-43.480	-26.902	-3.856	0.682	0.000
15	-38.834	-24.229	-2.798	0.660	0.000
16	-36.078	-22.618	-0.738	1.135	0.000
17	-40.007	-23.779	-4.683	1.655	0.000
18	-42.543	-28.418	-1.345	1.136	0.000
19	-39.044	-23.198	-5.200	1.862	0.000
20	-39.385	-23.358	-4.728	1.850	0.000
21	-37.441	-26.007	-2.723	0.782	0.000
22	-36.761	-26.063	-1.998	1.386	0.000
23	-38.134	-27.946	-1.489	1.067	0.000
24	-40.469	-27.585	-1.146	1.200	0.000
25	-43.086	-28.046	-3.304	1.332	0.000
26	-30.406	-18.499	-0.172	1.007	0.000
27	-42.093	-27.279	-2.077	0.831	0.000
28	-29.459	-21.936	-0.787	1.271	0.000
29	-37.988	-27.255	-3.018	0.963	0.000
30	-39.922	-24.207	-2.976	1.321	0.000
31	-32.604	-19.361	-2.307	1.317	0.000
32	-37.788	-23.665	-2.332	1.072	0.000
33	-43.188	-26.772	-3.644	0.868	0.000
34	-37.594	-27.759	-2.138	1.145	0.000
35	-42.338	-27.524	-2.014	0.882	0.000
36	-42.194	-27.525	-1.920	1.006	0.000
37	-38.696	-23.265	-2.639	1.082	0.000
38	-43.034	-27.696	-2.585	0.990	0.000
39	-35.171	-23.432	-3.071	1.251	0.000
40	-38.400	-24.523	-1.121	1.136	0.000
41	-43.776	-27.312	-3.685	1.237	0.000
42	-25.555	-11.501	-2.292	1.974	0.000
43	-40.831	-26.334	-2.706	0.928	0.000
44	-39.235	-25.161	-2.296	1.164	0.000
45	-42.313	-26.088	-3.487	0.840	0.000
46	-34.335	-22.182	-4.457	1.449	0.000
47	-34.247	-25.679	-0.897	1.233	0.000
48	-36.803	-26.901	-2.175	1.049	0.000
49	-40.793	-26.850	-1.165	1.126	0.000
50	-36.246	-23.483	-1.050	1.076	0.000
