Mercurial > repos > marpiech > norwich_tools_docking2
view test-data/rdock/sorted.sd @ 1:30e2440b2173 draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:38:19 -0400 |
| parents | 4cc079c67fab |
| children |
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1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.3692 -2.0866 -2.0612 O 0 0 0 0 0 0 3.5175 -3.0354 -2.1717 H 0 0 0 0 0 0 3.0585 -1.8094 -0.6942 C 0 0 0 0 0 0 2.6180 -0.3648 -0.4618 C 0 0 0 0 0 0 1.3178 -0.1421 -0.9999 O 0 0 0 0 0 0 2.4588 0.0226 0.9997 C 0 0 0 0 0 0 3.7710 0.1240 1.5575 O 0 0 0 0 0 0 1.6983 1.3229 0.8189 C 0 0 0 0 0 0 2.5174 2.3547 0.2588 O 0 0 0 0 0 0 2.7376 2.1308 -0.6560 H 0 0 0 0 0 0 0.6643 0.8520 -0.2106 C 0 0 0 0 0 0 3.8484 0.1578 2.9540 C 0 0 0 0 0 0 3.1968 1.4497 3.4658 C 0 0 0 0 0 0 3.7945 2.6276 2.7836 N 0 3 0 0 0 0 4.7786 2.6783 3.0003 H 0 0 0 0 0 0 3.6744 2.5356 1.7856 H 0 0 0 0 0 0 3.3359 3.4687 3.1015 H 0 0 0 0 0 0 3.3192 1.5556 4.9894 C 0 0 0 0 0 0 2.4724 0.5938 5.6046 O 0 0 0 0 0 0 1.5805 0.6685 5.2386 H 0 0 0 0 0 0 4.7648 1.3336 5.4448 C 0 0 0 0 0 0 5.5864 2.4160 5.0257 O 0 0 0 0 0 0 6.4720 2.3125 5.4006 H 0 0 0 0 0 0 5.2910 0.0248 4.8627 C 0 0 0 0 0 0 5.1855 0.0554 3.4260 O 0 0 0 0 0 0 6.7411 -0.2498 5.2203 C 0 0 0 0 0 0 7.2456 -1.4819 4.5744 N 0 3 0 0 0 0 7.0495 -1.4476 3.5854 H 0 0 0 0 0 0 8.2419 -1.5523 4.7168 H 0 0 0 0 0 0 6.7895 -2.2849 4.9807 H 0 0 0 0 0 0 -4.0864 -3.3341 4.2240 C 0 0 0 0 0 0 -1.5530 -2.2764 1.7359 C 0 0 0 0 0 0 -0.7884 -3.5806 1.5222 C 0 0 0 0 0 0 -0.0346 -3.5304 0.2467 N 0 3 0 0 0 0 0.6675 -2.8070 0.2987 H 0 0 0 0 0 0 0.4112 -4.4204 0.0844 H 0 0 0 0 0 0 -0.6697 -3.3291 -0.5117 H 0 0 0 0 0 0 -1.7553 -4.7566 1.4906 C 0 0 0 0 0 0 -1.0268 -5.9687 1.3695 O 0 0 0 0 0 0 -0.6852 -6.0511 0.4683 H 0 0 0 0 0 0 -2.5867 -4.7691 2.7714 C 0 0 0 0 0 0 -3.5396 -5.8230 2.7194 O 0 0 0 0 0 0 -4.1060 -5.7843 3.5022 H 0 0 0 0 0 0 -4.5070 -1.9420 4.5034 N 0 3 0 0 0 0 -3.8079 -1.3027 4.1543 H 0 0 0 0 0 0 -5.3881 -1.7591 4.0468 H 0 0 0 0 0 0 -4.6111 -1.8158 5.4985 H 0 0 0 0 0 0 -3.3069 -3.4307 2.9241 C 0 0 0 0 0 0 -2.3522 -2.3499 2.9136 O 0 0 0 0 0 0 -3.4794 1.6666 -1.2328 C 0 0 0 0 0 0 -3.9069 3.0755 -1.3923 N 0 3 0 0 0 0 -4.9145 3.1216 -1.4085 H 0 0 0 0 0 0 -3.5576 3.6228 -0.6194 H 0 0 0 0 0 0 -3.5394 3.4427 -2.2571 H 0 0 0 0 0 0 -4.5095 0.8993 -0.4117 C 0 0 0 0 0 0 -4.0818 -0.5513 -0.2377 C 0 0 0 0 0 0 -5.1038 -1.2261 0.5499 N 0 3 0 0 0 0 -5.2382 -0.7331 1.4198 H 0 0 0 0 0 0 -5.9712 -1.2411 0.0339 H 0 0 0 0 0 0 -4.8103 -2.1720 0.7413 H 0 0 0 0 0 0 -2.7267 -0.6105 0.4633 C 0 0 0 0 0 0 -2.3160 -1.9850 0.5989 O 0 0 0 0 0 0 -1.6669 0.1625 -0.3340 C 0 0 0 0 0 0 -0.4301 0.1755 0.4041 O 0 0 0 0 0 0 -2.0980 1.6057 -0.5831 C 0 0 0 0 0 0 -1.1494 2.2452 -1.4267 O 0 0 0 0 0 0 -1.4159 3.1630 -1.5749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 83.98990328 > <CHROM.1> -171.97000845,71.65369087,-165.33293284,-65.91201688,68.09290867,-89.26146220 -62.08493898,-51.17185705,173.85545674,-176.51762972,51.28504284,166.59979688 -33.25534527,-160.13676203,64.08932444,-73.58447221,-175.77242708,-31.26699599 -55.63988524,-147.94220033,179.60466690,58.57491435,0.39699119,-0.65939634 1.67031065,0.05125035,-0.41187170,-0.63156177 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -49.0041 > <SCORE.INTER> -52.4205 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -9.26282 > <SCORE.INTER.REPUL> 0.241491 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -36.5344 > <SCORE.INTER.norm> -1.24811 > <SCORE.INTRA> 1.6882 > <SCORE.INTRA.DIHEDRAL> -4.5042 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.0633534 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.1557 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0401953 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 1.72819 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 2.52786 > <SCORE.SYSTEM.VDW> 0.464266 > <SCORE.SYSTEM.norm> 0.0411475 > <SCORE.heavy> 42 > <SCORE.norm> -1.16677 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.9395 -3.4752 3.0724 O 0 0 0 0 0 0 3.7589 -3.0249 2.8271 H 0 0 0 0 0 0 1.8282 -2.6138 2.8174 C 0 0 0 0 0 0 1.9056 -1.9244 1.4560 C 0 0 0 0 0 0 0.6374 -1.9467 0.8074 O 0 0 0 0 0 0 2.2389 -0.4421 1.5135 C 0 0 0 0 0 0 3.6186 -0.3305 1.8703 O 0 0 0 0 0 0 1.8752 -0.0618 0.0905 C 0 0 0 0 0 0 2.7943 -0.6020 -0.8649 O 0 0 0 0 0 0 3.6338 -0.1247 -0.8105 H 0 0 0 0 0 0 0.5251 -0.7815 -0.0100 C 0 0 0 0 0 0 3.8928 -0.1449 3.2295 C 0 0 0 0 0 0 3.2896 1.1891 3.6899 C 0 0 0 0 0 0 3.7556 2.2914 2.8077 N 0 3 0 0 0 0 3.5159 2.0803 1.8507 H 0 0 0 0 0 0 3.3103 3.1544 3.0832 H 0 0 0 0 0 0 4.7568 2.3880 2.8908 H 0 0 0 0 0 0 3.6246 1.4607 5.1601 C 0 0 0 0 0 0 2.8973 0.5639 5.9892 O 0 0 0 0 0 0 3.2329 -0.3343 5.8647 H 0 0 0 0 0 0 5.1251 1.3019 5.4237 C 0 0 0 0 0 0 5.8525 2.3396 4.7784 O 0 0 0 0 0 0 5.7378 3.1661 5.2676 H 0 0 0 0 0 0 5.5948 -0.0577 4.9140 C 0 0 0 0 0 0 5.2855 -0.1839 3.5124 O 0 0 0 0 0 0 7.0872 -0.2792 5.0863 C 0 0 0 0 0 0 7.4884 -1.6536 4.7122 N 0 3 0 0 0 0 7.5297 -1.7300 3.7072 H 0 0 0 0 0 0 8.3967 -1.8564 5.1017 H 0 0 0 0 0 0 6.8128 -2.3105 5.0727 H 0 0 0 0 0 0 -4.5178 -1.6862 4.5625 C 0 0 0 0 0 0 -2.1934 -2.0375 1.6987 C 0 0 0 0 0 0 -2.0510 -3.5555 1.6201 C 0 0 0 0 0 0 -1.5474 -3.9552 0.2843 N 0 3 0 0 0 0 -1.5134 -4.9623 0.2248 H 0 0 0 0 0 0 -2.1645 -3.5971 -0.4286 H 0 0 0 0 0 0 -0.6210 -3.5785 0.1474 H 0 0 0 0 0 0 -3.3965 -4.2226 1.8721 C 0 0 0 0 0 0 -3.2359 -5.6329 1.8734 O 0 0 0 0 0 0 -2.6406 -5.8891 2.5914 H 0 0 0 0 0 0 -3.9546 -3.7562 3.2148 C 0 0 0 0 0 0 -5.2423 -4.3207 3.4259 O 0 0 0 0 0 0 -5.8019 -4.1431 2.6576 H 0 0 0 0 0 0 -5.9497 -1.9786 4.8010 N 0 3 0 0 0 0 -6.0845 -2.9776 4.8570 H 0 0 0 0 0 0 -6.2403 -1.5508 5.6674 H 0 0 0 0 0 0 -6.4995 -1.6073 4.0413 H 0 0 0 0 0 0 -4.0528 -2.2319 3.2235 C 0 0 0 0 0 0 -2.7626 -1.6502 2.9465 O 0 0 0 0 0 0 -2.8924 2.1808 -1.3681 C 0 0 0 0 0 0 -2.9006 3.6458 -1.5851 N 0 3 0 0 0 0 -2.0821 3.9125 -2.1111 H 0 0 0 0 0 0 -3.7299 3.9052 -2.0988 H 0 0 0 0 0 0 -2.8962 4.1179 -0.6935 H 0 0 0 0 0 0 -4.1631 1.7545 -0.6416 C 0 0 0 0 0 0 -4.1674 0.2500 -0.4095 C 0 0 0 0 0 0 -5.4019 -0.0908 0.2833 N 0 3 0 0 0 0 -5.6897 0.6857 0.8593 H 0 0 0 0 0 0 -6.1228 -0.2935 -0.3936 H 0 0 0 0 0 0 -5.2484 -0.9014 0.8637 H 0 0 0 0 0 0 -2.9493 -0.1489 0.4202 C 0 0 0 0 0 0 -2.9456 -1.5771 0.6113 O 0 0 0 0 0 0 -1.6509 0.2756 -0.2799 C 0 0 0 0 0 0 -0.5296 -0.0203 0.5744 O 0 0 0 0 0 0 -1.6450 1.7711 -0.5868 C 0 0 0 0 0 0 -0.4854 2.0958 -1.3421 O 0 0 0 0 0 0 0.3053 1.8700 -0.8331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -64.84400808 > <CHROM.1> 45.35497807,136.62341218,-95.20773406,-63.15522706,-72.46941201,-121.59327528 56.60024549,68.57538623,74.68476118,174.16951584,77.70395622,-71.35747371 63.73193462,-168.87209562,-176.42900702,62.01485161,-52.11198381,-176.85929109 -30.28248350,-158.74576928,127.77708567,177.70853131,0.10114651,-0.73453344 2.03778476,0.03893883,0.33747237,2.45409645 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -43.9074 > <SCORE.INTER> -50.4363 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.45165 > <SCORE.INTER.REPUL> 0.169343 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -36.9474 > <SCORE.INTER.norm> -1.20086 > <SCORE.INTRA> 6.61383 > <SCORE.INTRA.DIHEDRAL> 10.0833 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.0778515 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.30751 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.157472 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0849184 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.246925 > <SCORE.SYSTEM.VDW> -0.208381 > <SCORE.SYSTEM.norm> -0.00202187 > <SCORE.heavy> 42 > <SCORE.norm> -1.04541 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.3759 -2.1490 3.3277 O 0 0 0 0 0 0 3.3481 -2.6619 4.1466 H 0 0 0 0 0 0 2.2211 -2.4467 2.5402 C 0 0 0 0 0 0 2.2220 -1.7395 1.1857 C 0 0 0 0 0 0 0.9527 -1.8651 0.5512 O 0 0 0 0 0 0 2.4266 -0.2346 1.2559 C 0 0 0 0 0 0 3.7957 -0.0076 1.5984 O 0 0 0 0 0 0 2.0141 0.1270 -0.1587 C 0 0 0 0 0 0 2.9648 -0.3219 -1.1302 O 0 0 0 0 0 0 2.7457 0.0545 -1.9938 H 0 0 0 0 0 0 0.7302 -0.7058 -0.2519 C 0 0 0 0 0 0 4.0499 1.0777 2.4438 C 0 0 0 0 0 0 5.5572 1.1618 2.7201 C 0 0 0 0 0 0 6.0577 -0.1451 3.2220 N 0 3 0 0 0 0 5.8091 -0.2495 4.1942 H 0 0 0 0 0 0 5.6421 -0.8931 2.6866 H 0 0 0 0 0 0 7.0618 -0.1800 3.1255 H 0 0 0 0 0 0 5.8701 2.3004 3.6963 C 0 0 0 0 0 0 5.6691 3.5512 3.0515 O 0 0 0 0 0 0 4.7275 3.6714 2.8675 H 0 0 0 0 0 0 4.9855 2.2176 4.9441 C 0 0 0 0 0 0 5.3362 1.0812 5.7237 O 0 0 0 0 0 0 4.8290 1.0861 6.5473 H 0 0 0 0 0 0 3.5194 2.1320 4.5292 C 0 0 0 0 0 0 3.3253 0.9962 3.6643 O 0 0 0 0 0 0 2.5707 1.9920 5.7067 C 0 0 0 0 0 0 2.1220 0.5939 5.8912 N 0 3 0 0 0 0 1.9271 0.1818 4.9914 H 0 0 0 0 0 0 2.8479 0.0660 6.3521 H 0 0 0 0 0 0 1.2860 0.5815 6.4559 H 0 0 0 0 0 0 -4.2175 -2.5918 4.3831 C 0 0 0 0 0 0 -1.5856 -2.4401 1.7797 C 0 0 0 0 0 0 -1.1059 -3.8894 1.7617 C 0 0 0 0 0 0 -0.3897 -4.1772 0.4961 N 0 3 0 0 0 0 -1.0477 -4.5029 -0.1966 H 0 0 0 0 0 0 0.0585 -3.3366 0.1648 H 0 0 0 0 0 0 0.3078 -4.8886 0.6585 H 0 0 0 0 0 0 -2.2909 -4.8362 1.8971 C 0 0 0 0 0 0 -1.8256 -6.1757 1.9572 O 0 0 0 0 0 0 -1.3002 -6.3703 1.1687 H 0 0 0 0 0 0 -3.0754 -4.4952 3.1621 C 0 0 0 0 0 0 -4.2226 -5.3295 3.2595 O 0 0 0 0 0 0 -4.8292 -5.1292 2.5336 H 0 0 0 0 0 0 -4.8736 -1.2755 4.2107 N 0 3 0 0 0 0 -4.2472 -0.6478 3.7281 H 0 0 0 0 0 0 -5.7182 -1.3892 3.6705 H 0 0 0 0 0 0 -5.1018 -0.8928 5.1155 H 0 0 0 0 0 0 -3.5063 -3.0306 3.1148 C 0 0 0 0 0 0 -2.3536 -2.1795 2.9516 O 0 0 0 0 0 0 -3.3958 1.4433 -1.3464 C 0 0 0 0 0 0 -3.7986 2.8533 -1.5537 N 0 3 0 0 0 0 -3.4765 3.1658 -2.4573 H 0 0 0 0 0 0 -4.8045 2.9255 -1.5119 H 0 0 0 0 0 0 -3.3901 3.4292 -0.8332 H 0 0 0 0 0 0 -4.4422 0.7206 -0.5057 C 0 0 0 0 0 0 -4.0399 -0.7304 -0.2825 C 0 0 0 0 0 0 -5.0765 -1.3619 0.5218 N 0 3 0 0 0 0 -5.1214 -0.9141 1.4246 H 0 0 0 0 0 0 -5.9671 -1.2699 0.0556 H 0 0 0 0 0 0 -4.8595 -2.3397 0.6418 H 0 0 0 0 0 0 -2.6889 -0.7895 0.4265 C 0 0 0 0 0 0 -2.3023 -2.1656 0.6087 O 0 0 0 0 0 0 -1.6129 -0.0610 -0.3905 C 0 0 0 0 0 0 -0.3792 -0.0447 0.3527 O 0 0 0 0 0 0 -2.0183 1.3804 -0.6885 C 0 0 0 0 0 0 -1.0555 1.9760 -1.5480 O 0 0 0 0 0 0 -1.2896 2.9014 -1.7031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -164.43480256 > <CHROM.1> -176.63941960,-169.14840666,-143.53790284,179.25697343,-170.46121037,-110.25692190 -77.69982735,67.50820104,174.73647620,-101.03036555,-41.24291459,-167.95696366 -43.84700555,-173.46465498,-89.61857357,-57.13549127,-65.56565675,-147.34222042 -63.11821542,-145.99073815,118.55362533,60.47511733,0.23031791,-0.71914196 1.89988553,-0.13816358,0.44804678,2.47423268 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -43.4042 > <SCORE.INTER> -49.5607 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.33501 > <SCORE.INTER.REPUL> 1.01632 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -40.7033 > <SCORE.INTER.norm> -1.18002 > <SCORE.INTRA> 5.88791 > <SCORE.INTRA.DIHEDRAL> 13.2129 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.310291 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0613294 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.0297987 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.140188 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.268649 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.2242 > <SCORE.SYSTEM.VDW> -0.343453 > <SCORE.SYSTEM.norm> 0.00639641 > <SCORE.heavy> 42 > <SCORE.norm> -1.03343 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.7224 -3.0177 1.6117 O 0 0 0 0 0 0 1.9952 -3.7377 2.1962 H 0 0 0 0 0 0 2.7634 -2.7486 0.6703 C 0 0 0 0 0 0 2.4860 -1.5189 -0.1931 C 0 0 0 0 0 0 1.1692 -1.5701 -0.7342 O 0 0 0 0 0 0 2.4994 -0.1985 0.5605 C 0 0 0 0 0 0 3.8609 0.0913 0.8855 O 0 0 0 0 0 0 1.8531 0.6822 -0.4925 C 0 0 0 0 0 0 2.7122 0.8992 -1.6169 O 0 0 0 0 0 0 2.8790 0.0572 -2.0627 H 0 0 0 0 0 0 0.6888 -0.2342 -0.8864 C 0 0 0 0 0 0 4.0709 1.1264 1.8030 C 0 0 0 0 0 0 5.5426 1.5586 1.7502 C 0 0 0 0 0 0 6.4279 0.3785 1.9343 N 0 3 0 0 0 0 7.3679 0.6166 1.6556 H 0 0 0 0 0 0 6.4248 0.1033 2.9055 H 0 0 0 0 0 0 6.0917 -0.3857 1.3670 H 0 0 0 0 0 0 5.8285 2.6482 2.7886 C 0 0 0 0 0 0 5.2026 3.8614 2.3927 O 0 0 0 0 0 0 5.5091 4.1091 1.5097 H 0 0 0 0 0 0 5.3223 2.2374 4.1748 C 0 0 0 0 0 0 6.0977 1.1599 4.6844 O 0 0 0 0 0 0 5.9242 1.0569 5.6304 H 0 0 0 0 0 0 3.8554 1.8263 4.0845 C 0 0 0 0 0 0 3.7085 0.7591 3.1277 O 0 0 0 0 0 0 3.2840 1.3506 5.4086 C 0 0 0 0 0 0 3.5525 -0.0858 5.6419 N 0 3 0 0 0 0 3.3355 -0.6084 4.8067 H 0 0 0 0 0 0 4.5263 -0.2125 5.8736 H 0 0 0 0 0 0 2.9792 -0.4151 6.4040 H 0 0 0 0 0 0 -4.0445 -2.7055 4.5066 C 0 0 0 0 0 0 -1.6110 -2.3656 1.7335 C 0 0 0 0 0 0 -1.0748 -3.7918 1.6364 C 0 0 0 0 0 0 -0.4384 -4.0120 0.3157 N 0 3 0 0 0 0 -1.1023 -4.4435 -0.3102 H 0 0 0 0 0 0 -0.1423 -3.1268 -0.0665 H 0 0 0 0 0 0 0.3630 -4.6160 0.4250 H 0 0 0 0 0 0 -2.2077 -4.7922 1.8232 C 0 0 0 0 0 0 -1.6849 -6.1117 1.8084 O 0 0 0 0 0 0 -1.2175 -6.2641 0.9754 H 0 0 0 0 0 0 -2.9144 -4.5220 3.1497 C 0 0 0 0 0 0 -4.0168 -5.4073 3.2996 O 0 0 0 0 0 0 -4.4861 -5.2014 4.1196 H 0 0 0 0 0 0 -4.7785 -1.4224 4.4175 N 0 3 0 0 0 0 -4.9830 -1.0864 5.3473 H 0 0 0 0 0 0 -4.2114 -0.7439 3.9316 H 0 0 0 0 0 0 -5.6408 -1.5630 3.9136 H 0 0 0 0 0 0 -3.4070 -3.0764 3.1789 C 0 0 0 0 0 0 -2.3044 -2.1723 2.9635 O 0 0 0 0 0 0 -3.5020 1.4996 -1.3744 C 0 0 0 0 0 0 -3.8315 2.9246 -1.6066 N 0 3 0 0 0 0 -3.4455 3.4849 -0.8617 H 0 0 0 0 0 0 -3.4395 3.2214 -2.4882 H 0 0 0 0 0 0 -4.8336 3.0389 -1.6289 H 0 0 0 0 0 0 -4.4816 0.8943 -0.3754 C 0 0 0 0 0 0 -4.1534 -0.5709 -0.1251 C 0 0 0 0 0 0 -5.1217 -1.0877 0.8317 N 0 3 0 0 0 0 -5.0897 -0.5345 1.6747 H 0 0 0 0 0 0 -6.0477 -1.0401 0.4327 H 0 0 0 0 0 0 -4.8990 -2.0469 1.0502 H 0 0 0 0 0 0 -2.7316 -0.6974 0.4168 C 0 0 0 0 0 0 -2.4190 -2.0886 0.6242 O 0 0 0 0 0 0 -1.7193 -0.0874 -0.5627 C 0 0 0 0 0 0 -0.4042 -0.1286 0.0233 O 0 0 0 0 0 0 -2.0606 1.3651 -0.8861 C 0 0 0 0 0 0 -1.1746 1.8490 -1.8868 O 0 0 0 0 0 0 -1.2890 2.8043 -1.9848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -59.32037488 > <CHROM.1> -173.44160245,-48.68451110,-167.94209422,-164.70809379,63.84895141,-107.65450885 164.89250945,-56.53391290,165.78897064,-85.32360717,-46.41437773,-167.25165282 -165.49556221,-165.80515276,-95.99546764,-57.78352364,-177.16314963,81.46223463 -57.23908138,-144.35754108,150.51410541,67.35859490,0.30719341,-0.66862171 1.48031637,-0.20932857,0.37980178,2.42308214 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -40.6071 > <SCORE.INTER> -42.9199 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.83573 > <SCORE.INTER.REPUL> 0.394115 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -36.0489 > <SCORE.INTER.norm> -1.0219 > <SCORE.INTRA> 2.4044 > <SCORE.INTRA.DIHEDRAL> 5.15966 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.284522 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.791943 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0572476 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0916723 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.1383 > <SCORE.SYSTEM.VDW> -0.160822 > <SCORE.SYSTEM.norm> -0.00218267 > <SCORE.heavy> 42 > <SCORE.norm> -0.966836 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.3976 -2.9434 0.5253 O 0 0 0 0 0 0 1.4849 -3.8873 0.3360 H 0 0 0 0 0 0 2.4466 -2.2275 -0.1298 C 0 0 0 0 0 0 2.1463 -0.7377 -0.2878 C 0 0 0 0 0 0 0.8402 -0.5412 -0.8217 O 0 0 0 0 0 0 2.1086 0.0437 1.0159 C 0 0 0 0 0 0 3.4556 0.1616 1.4795 O 0 0 0 0 0 0 1.4530 1.3154 0.5113 C 0 0 0 0 0 0 2.3226 2.0715 -0.3380 O 0 0 0 0 0 0 3.2026 2.1180 0.0608 H 0 0 0 0 0 0 0.3227 0.6887 -0.3137 C 0 0 0 0 0 0 3.6367 0.1362 2.8665 C 0 0 0 0 0 0 3.0468 1.4145 3.4774 C 0 0 0 0 0 0 3.6120 2.6115 2.8007 N 0 3 0 0 0 0 4.6049 2.4871 2.6714 H 0 0 0 0 0 0 3.1684 2.7312 1.9020 H 0 0 0 0 0 0 3.4462 3.4288 3.3693 H 0 0 0 0 0 0 3.2833 1.4553 4.9906 C 0 0 0 0 0 0 2.4683 0.4805 5.6279 O 0 0 0 0 0 0 2.6055 0.5208 6.5842 H 0 0 0 0 0 0 4.7547 1.1945 5.3274 C 0 0 0 0 0 0 5.5612 2.2819 4.8924 O 0 0 0 0 0 0 5.2442 3.1009 5.2978 H 0 0 0 0 0 0 5.2142 -0.0961 4.6552 C 0 0 0 0 0 0 5.0032 -0.0042 3.2328 O 0 0 0 0 0 0 6.6820 -0.4053 4.8921 C 0 0 0 0 0 0 6.9761 -0.6232 6.3259 N 0 3 0 0 0 0 6.6123 0.1481 6.8648 H 0 0 0 0 0 0 6.5415 -1.4808 6.6317 H 0 0 0 0 0 0 7.9744 -0.6854 6.4582 H 0 0 0 0 0 0 -5.5352 -3.8714 3.5925 C 0 0 0 0 0 0 -2.7292 -1.6475 2.6399 C 0 0 0 0 0 0 -1.5353 -2.5775 2.8417 C 0 0 0 0 0 0 -0.3591 -2.0723 2.0941 N 0 3 0 0 0 0 0.1987 -2.8516 1.7773 H 0 0 0 0 0 0 -0.6711 -1.5369 1.2983 H 0 0 0 0 0 0 0.1963 -1.4844 2.6981 H 0 0 0 0 0 0 -1.8756 -3.9808 2.3580 C 0 0 0 0 0 0 -0.7869 -4.8524 2.6219 O 0 0 0 0 0 0 -1.0450 -5.7619 2.4176 H 0 0 0 0 0 0 -3.1309 -4.4770 3.0719 C 0 0 0 0 0 0 -3.4951 -5.7586 2.5756 O 0 0 0 0 0 0 -2.9704 -6.4377 3.0212 H 0 0 0 0 0 0 -6.6281 -2.9025 3.3482 N 0 3 0 0 0 0 -7.4870 -3.2575 3.7426 H 0 0 0 0 0 0 -6.3984 -2.0205 3.7812 H 0 0 0 0 0 0 -6.7437 -2.7699 2.3552 H 0 0 0 0 0 0 -4.2734 -3.4904 2.8380 C 0 0 0 0 0 0 -3.8890 -2.1727 3.2802 O 0 0 0 0 0 0 -3.7416 1.9356 -1.1866 C 0 0 0 0 0 0 -3.9757 3.3375 -1.6026 N 0 3 0 0 0 0 -3.6047 3.4797 -2.5299 H 0 0 0 0 0 0 -4.9672 3.5270 -1.6044 H 0 0 0 0 0 0 -3.5156 3.9613 -0.9568 H 0 0 0 0 0 0 -4.7816 1.5182 -0.1529 C 0 0 0 0 0 0 -4.5517 0.0788 0.2859 C 0 0 0 0 0 0 -5.5738 -0.2568 1.2672 N 0 3 0 0 0 0 -5.7767 0.5538 1.8323 H 0 0 0 0 0 0 -6.4129 -0.5541 0.7911 H 0 0 0 0 0 0 -5.2401 -1.0035 1.8577 H 0 0 0 0 0 0 -3.1544 -0.0626 0.8849 C 0 0 0 0 0 0 -2.9344 -1.4331 1.2717 O 0 0 0 0 0 0 -2.0821 0.3600 -0.1288 C 0 0 0 0 0 0 -0.7870 0.3148 0.4999 O 0 0 0 0 0 0 -2.3239 1.7784 -0.6391 C 0 0 0 0 0 0 -1.3850 2.0809 -1.6625 O 0 0 0 0 0 0 -1.4069 3.0293 -1.8509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 51.11600679 > <CHROM.1> 160.76155768,-48.48368736,-145.54331889,-68.51580925,-45.12866787,-95.49677321 -43.12010214,-178.81506753,56.91563933,62.79390382,-51.42727384,-179.89576973 171.22408216,-133.88993559,-147.44772044,172.91624503,82.49023556,-154.35258060 -35.47799966,-117.15262318,-179.69262438,70.07030615,-0.05054932,-0.52382992 1.93816271,-0.00581451,0.35390356,2.46221535 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -39.3569 > <SCORE.INTER> -46.9942 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -9.951 > <SCORE.INTER.REPUL> 0.647355 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -30.7976 > <SCORE.INTER.norm> -1.11891 > <SCORE.INTRA> 7.48741 > <SCORE.INTRA.DIHEDRAL> 12.6551 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.353706 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.36245 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.178272 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.14987 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.504153 > <SCORE.SYSTEM.POLAR> -0.0356342 > <SCORE.SYSTEM.VDW> 0.0189498 > <SCORE.SYSTEM.norm> 0.00356834 > <SCORE.heavy> 42 > <SCORE.norm> -0.93707 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.7968 -4.6523 2.0183 O 0 0 0 0 0 0 1.4897 -4.9663 1.1572 H 0 0 0 0 0 0 1.2948 -3.3348 2.2511 C 0 0 0 0 0 0 1.5724 -2.3757 1.0945 C 0 0 0 0 0 0 0.3849 -2.1323 0.3461 O 0 0 0 0 0 0 2.0072 -0.9814 1.5169 C 0 0 0 0 0 0 3.3439 -1.0853 2.0126 O 0 0 0 0 0 0 1.8313 -0.2661 0.1905 C 0 0 0 0 0 0 2.8066 -0.6715 -0.7757 O 0 0 0 0 0 0 3.6445 -0.2230 -0.5960 H 0 0 0 0 0 0 0.4503 -0.8115 -0.1921 C 0 0 0 0 0 0 3.8272 0.0182 2.7239 C 0 0 0 0 0 0 5.0895 -0.3903 3.4953 C 0 0 0 0 0 0 4.8129 -1.5910 4.3273 N 0 3 0 0 0 0 4.8866 -2.4198 3.7567 H 0 0 0 0 0 0 5.4834 -1.6407 5.0803 H 0 0 0 0 0 0 3.8812 -1.5273 4.7102 H 0 0 0 0 0 0 5.6135 0.7754 4.3403 C 0 0 0 0 0 0 6.1591 1.7747 3.4893 O 0 0 0 0 0 0 6.7044 1.3564 2.8091 H 0 0 0 0 0 0 4.4980 1.3827 5.1966 C 0 0 0 0 0 0 4.0974 0.4668 6.2079 O 0 0 0 0 0 0 4.8524 0.2651 6.7779 H 0 0 0 0 0 0 3.3059 1.7355 4.3116 C 0 0 0 0 0 0 2.8568 0.5594 3.6108 O 0 0 0 0 0 0 2.1280 2.2962 5.0889 C 0 0 0 0 0 0 1.6101 1.3284 6.0814 N 0 3 0 0 0 0 1.3813 0.4619 5.6184 H 0 0 0 0 0 0 2.3140 1.1580 6.7838 H 0 0 0 0 0 0 0.7826 1.7058 6.5182 H 0 0 0 0 0 0 -4.4862 -1.5396 4.5967 C 0 0 0 0 0 0 -2.0468 -2.3475 1.9277 C 0 0 0 0 0 0 -1.9637 -3.8666 2.0552 C 0 0 0 0 0 0 -1.4151 -4.4568 0.8109 N 0 3 0 0 0 0 -1.1504 -5.4159 0.9814 H 0 0 0 0 0 0 -2.1160 -4.4254 0.0863 H 0 0 0 0 0 0 -0.6048 -3.9310 0.5180 H 0 0 0 0 0 0 -3.3461 -4.4472 2.3219 C 0 0 0 0 0 0 -3.2441 -5.8496 2.5155 O 0 0 0 0 0 0 -4.0740 -6.1859 2.8813 H 0 0 0 0 0 0 -3.9467 -3.7880 3.5615 C 0 0 0 0 0 0 -5.2651 -4.2745 3.7774 O 0 0 0 0 0 0 -5.8023 -4.1095 2.9905 H 0 0 0 0 0 0 -5.8858 -1.9062 4.9129 N 0 3 0 0 0 0 -5.9772 -2.9117 4.9186 H 0 0 0 0 0 0 -6.1320 -1.5408 5.8206 H 0 0 0 0 0 0 -6.5009 -1.5166 4.2150 H 0 0 0 0 0 0 -3.9820 -2.2735 3.3663 C 0 0 0 0 0 0 -2.6573 -1.7789 3.0831 O 0 0 0 0 0 0 -3.4739 1.6763 -1.2237 C 0 0 0 0 0 0 -3.7339 3.1183 -1.4394 N 0 3 0 0 0 0 -3.2404 3.4297 -2.2623 H 0 0 0 0 0 0 -4.7245 3.2665 -1.5651 H 0 0 0 0 0 0 -3.4150 3.6411 -0.6377 H 0 0 0 0 0 0 -4.5773 1.0709 -0.3634 C 0 0 0 0 0 0 -4.3218 -0.4118 -0.1314 C 0 0 0 0 0 0 -5.4066 -0.9278 0.6915 N 0 3 0 0 0 0 -5.2603 -1.9111 0.8628 H 0 0 0 0 0 0 -5.4274 -0.4322 1.5706 H 0 0 0 0 0 0 -6.2839 -0.7970 0.2112 H 0 0 0 0 0 0 -2.9746 -0.6023 0.5615 C 0 0 0 0 0 0 -2.7275 -2.0091 0.7520 O 0 0 0 0 0 0 -1.8409 0.0062 -0.2755 C 0 0 0 0 0 0 -0.6022 -0.0972 0.4523 O 0 0 0 0 0 0 -2.1015 1.4789 -0.5821 C 0 0 0 0 0 0 -1.0945 1.9663 -1.4590 O 0 0 0 0 0 0 -1.1596 2.9291 -1.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.22115521 > <CHROM.1> -51.24736080,105.24608701,-166.28333653,164.75764195,-78.75881245,-96.81175400 82.21082497,-44.22866626,60.34437375,-60.94663237,-55.08655838,-62.88789627 49.55426741,175.09722819,166.02978918,167.10194236,-57.07606858,-158.26909398 -179.86203996,-144.96478410,121.84665491,68.35678485,-0.28339043,-0.95921525 2.09842374,-0.02307699,0.36148367,2.42777991 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -38.6003 > <SCORE.INTER> -42.1261 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.73323 > <SCORE.INTER.REPUL> 1.94808 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -39.9735 > <SCORE.INTER.norm> -1.003 > <SCORE.INTRA> 3.4578 > <SCORE.INTRA.DIHEDRAL> 8.54181 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.276001 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.125302 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0823287 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0680232 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.143185 > <SCORE.SYSTEM.POLAR> -0.00368185 > <SCORE.SYSTEM.VDW> 0.00894906 > <SCORE.SYSTEM.norm> 0.0016196 > <SCORE.heavy> 42 > <SCORE.norm> -0.919054 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.8790 -4.1047 1.7387 O 0 0 0 0 0 0 3.7548 -3.8927 1.3886 H 0 0 0 0 0 0 2.2468 -2.9075 2.1961 C 0 0 0 0 0 0 2.0701 -1.8651 1.0930 C 0 0 0 0 0 0 0.8279 -2.0495 0.4203 O 0 0 0 0 0 0 1.9877 -0.4288 1.5847 C 0 0 0 0 0 0 3.2992 -0.0487 2.0075 O 0 0 0 0 0 0 1.4689 0.2260 0.3182 C 0 0 0 0 0 0 2.4557 0.2551 -0.7184 O 0 0 0 0 0 0 2.6832 -0.6499 -0.9728 H 0 0 0 0 0 0 0.3639 -0.7774 -0.0325 C 0 0 0 0 0 0 3.5003 0.0463 3.3888 C 0 0 0 0 0 0 2.9301 1.3791 3.8927 C 0 0 0 0 0 0 3.4955 2.5063 3.1053 N 0 3 0 0 0 0 4.4875 2.5721 3.2769 H 0 0 0 0 0 0 3.3345 2.3445 2.1221 H 0 0 0 0 0 0 3.0479 3.3676 3.3822 H 0 0 0 0 0 0 3.1891 1.5506 5.3930 C 0 0 0 0 0 0 2.3753 0.6436 6.1249 O 0 0 0 0 0 0 1.4433 0.8463 5.9660 H 0 0 0 0 0 0 4.6629 1.3063 5.7311 C 0 0 0 0 0 0 5.4721 2.3434 5.1908 O 0 0 0 0 0 0 5.2590 3.1796 5.6279 H 0 0 0 0 0 0 5.1017 -0.0429 5.1690 C 0 0 0 0 0 0 4.8707 -0.0745 3.7471 O 0 0 0 0 0 0 6.5701 -0.3442 5.4120 C 0 0 0 0 0 0 7.4542 0.5935 4.6845 N 0 3 0 0 0 0 7.5139 0.3167 3.7163 H 0 0 0 0 0 0 7.0759 1.5269 4.7441 H 0 0 0 0 0 0 8.3746 0.5759 5.0975 H 0 0 0 0 0 0 -4.6232 -3.3561 4.9030 C 0 0 0 0 0 0 -2.3256 -2.4807 2.1314 C 0 0 0 0 0 0 -1.6908 -3.8375 1.8360 C 0 0 0 0 0 0 -1.0894 -3.8387 0.4811 N 0 3 0 0 0 0 -0.1648 -3.4359 0.5227 H 0 0 0 0 0 0 -1.0282 -4.7863 0.1412 H 0 0 0 0 0 0 -1.6659 -3.2940 -0.1433 H 0 0 0 0 0 0 -2.7399 -4.9379 1.9231 C 0 0 0 0 0 0 -2.1232 -6.2005 1.7235 O 0 0 0 0 0 0 -1.3357 -6.2667 2.2813 H 0 0 0 0 0 0 -3.4147 -4.8933 3.2922 C 0 0 0 0 0 0 -4.4433 -5.8728 3.3567 O 0 0 0 0 0 0 -4.0519 -6.7401 3.5293 H 0 0 0 0 0 0 -3.5968 -3.0367 5.9216 N 0 3 0 0 0 0 -3.9438 -3.2820 6.8375 H 0 0 0 0 0 0 -2.7569 -3.5615 5.7284 H 0 0 0 0 0 0 -3.3910 -2.0499 5.8932 H 0 0 0 0 0 0 -4.0101 -3.5055 3.5215 C 0 0 0 0 0 0 -2.9852 -2.4990 3.3946 O 0 0 0 0 0 0 -3.4111 1.4455 -1.1953 C 0 0 0 0 0 0 -3.4770 2.8859 -1.5331 N 0 3 0 0 0 0 -2.9230 3.4117 -0.8740 H 0 0 0 0 0 0 -3.1171 3.0298 -2.4651 H 0 0 0 0 0 0 -4.4356 3.1977 -1.4912 H 0 0 0 0 0 0 -4.6020 1.0592 -0.3254 C 0 0 0 0 0 0 -4.5462 -0.4195 0.0317 C 0 0 0 0 0 0 -5.7063 -0.7228 0.8578 N 0 3 0 0 0 0 -5.6765 -0.1646 1.6975 H 0 0 0 0 0 0 -6.5495 -0.5135 0.3439 H 0 0 0 0 0 0 -5.6969 -1.7011 1.1038 H 0 0 0 0 0 0 -3.2504 -0.7223 0.7804 C 0 0 0 0 0 0 -3.1922 -2.1285 1.0898 O 0 0 0 0 0 0 -2.0295 -0.3350 -0.0656 C 0 0 0 0 0 0 -0.8307 -0.5350 0.7074 O 0 0 0 0 0 0 -2.0901 1.1283 -0.4964 C 0 0 0 0 0 0 -1.0096 1.4088 -1.3765 O 0 0 0 0 0 0 -0.1987 1.5308 -0.8638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 76.89146925 > <CHROM.1> 59.78228986,89.18902739,-106.57440914,-79.20525370,63.42239154,-121.27559876 -65.49835881,-62.32159183,65.55194169,-65.42006651,-79.03634507,82.53230367 -158.79566982,-145.14269513,83.69354574,48.34522476,79.70629790,94.80649161 -60.39920421,-159.39924950,154.36091908,159.06467150,0.03194141,-1.03142766 2.18201174,-0.06807120,0.43796736,2.46888926 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -38.1777 > <SCORE.INTER> -47.3076 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.64484 > <SCORE.INTER.REPUL> 0.499187 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -34.8111 > <SCORE.INTER.norm> -1.12637 > <SCORE.INTRA> 8.14918 > <SCORE.INTRA.DIHEDRAL> 16.3138 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.674202 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.28458 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.194028 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.980727 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.40484 > <SCORE.SYSTEM.VDW> 0.278307 > <SCORE.SYSTEM.norm> 0.0233506 > <SCORE.heavy> 42 > <SCORE.norm> -0.908992 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.8898 -4.2795 2.4321 O 0 0 0 0 0 0 3.4710 -3.5215 2.5803 H 0 0 0 0 0 0 1.6702 -3.8346 1.8348 C 0 0 0 0 0 0 1.8651 -2.6535 0.8852 C 0 0 0 0 0 0 0.6680 -2.3873 0.1602 O 0 0 0 0 0 0 2.1558 -1.3286 1.5719 C 0 0 0 0 0 0 3.4905 -1.3968 2.0790 O 0 0 0 0 0 0 1.9254 -0.3968 0.3969 C 0 0 0 0 0 0 2.9468 -0.5195 -0.5985 O 0 0 0 0 0 0 2.6414 -0.1209 -1.4251 H 0 0 0 0 0 0 0.6093 -0.9888 -0.1210 C 0 0 0 0 0 0 3.8328 -0.4484 3.0489 C 0 0 0 0 0 0 3.8558 0.9457 2.4075 C 0 0 0 0 0 0 4.7343 0.9412 1.2081 N 0 3 0 0 0 0 4.4328 0.2175 0.5732 H 0 0 0 0 0 0 4.6791 1.8374 0.7469 H 0 0 0 0 0 0 5.6875 0.7662 1.4903 H 0 0 0 0 0 0 4.2908 2.0064 3.4239 C 0 0 0 0 0 0 3.2619 2.1964 4.3861 O 0 0 0 0 0 0 3.5484 2.8485 5.0400 H 0 0 0 0 0 0 5.5862 1.5963 4.1310 C 0 0 0 0 0 0 6.6769 1.6239 3.2189 O 0 0 0 0 0 0 6.8285 2.5329 2.9250 H 0 0 0 0 0 0 5.4309 0.1948 4.7145 C 0 0 0 0 0 0 5.0814 -0.7310 3.6672 O 0 0 0 0 0 0 6.6913 -0.3160 5.3902 C 0 0 0 0 0 0 7.7446 -0.6577 4.4085 N 0 3 0 0 0 0 8.6039 -0.8633 4.8951 H 0 0 0 0 0 0 7.4586 -1.4657 3.8762 H 0 0 0 0 0 0 7.8886 0.1226 3.7853 H 0 0 0 0 0 0 -5.2559 -2.1058 4.6243 C 0 0 0 0 0 0 -2.4464 -2.2228 2.2117 C 0 0 0 0 0 0 -2.1494 -3.7200 2.1786 C 0 0 0 0 0 0 -1.3857 -4.0648 0.9557 N 0 3 0 0 0 0 -1.0165 -5.0003 1.0419 H 0 0 0 0 0 0 -1.9955 -4.0167 0.1538 H 0 0 0 0 0 0 -0.6247 -3.4120 0.8391 H 0 0 0 0 0 0 -3.4489 -4.5135 2.2021 C 0 0 0 0 0 0 -3.1582 -5.9020 2.2495 O 0 0 0 0 0 0 -2.6574 -6.0994 3.0531 H 0 0 0 0 0 0 -4.2736 -4.1075 3.4216 C 0 0 0 0 0 0 -5.5191 -4.7932 3.4135 O 0 0 0 0 0 0 -5.3626 -5.7461 3.4647 H 0 0 0 0 0 0 -4.4368 -2.2579 5.8486 N 0 3 0 0 0 0 -4.0239 -3.1791 5.8650 H 0 0 0 0 0 0 -3.7065 -1.5617 5.8529 H 0 0 0 0 0 0 -5.0218 -2.1371 6.6612 H 0 0 0 0 0 0 -4.5157 -2.5996 3.3934 C 0 0 0 0 0 0 -3.2579 -1.8963 3.3368 O 0 0 0 0 0 0 -2.8653 1.7387 -1.2891 C 0 0 0 0 0 0 -2.7721 3.1768 -1.6303 N 0 3 0 0 0 0 -1.8444 3.3827 -1.9690 H 0 0 0 0 0 0 -3.4482 3.3972 -2.3467 H 0 0 0 0 0 0 -2.9608 3.7305 -0.8084 H 0 0 0 0 0 0 -4.0897 1.4887 -0.4158 C 0 0 0 0 0 0 -4.1971 0.0137 -0.0551 C 0 0 0 0 0 0 -5.3817 -0.1575 0.7741 N 0 3 0 0 0 0 -6.1382 -0.5146 0.2102 H 0 0 0 0 0 0 -5.1803 -0.8086 1.5187 H 0 0 0 0 0 0 -5.6471 0.7322 1.1684 H 0 0 0 0 0 0 -2.9411 -0.4291 0.6917 C 0 0 0 0 0 0 -3.0382 -1.8323 1.0045 O 0 0 0 0 0 0 -1.6868 -0.1813 -0.1577 C 0 0 0 0 0 0 -0.5157 -0.5110 0.6134 O 0 0 0 0 0 0 -1.5859 1.2788 -0.5921 C 0 0 0 0 0 0 -0.4831 1.4359 -1.4750 O 0 0 0 0 0 0 0.3384 1.2397 -1.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 53.42018334 > <CHROM.1> 34.15132274,170.77805218,-163.05930427,-67.54638633,163.49942895,-106.66852900 55.03368517,178.47116684,64.89167665,-72.14684705,171.86185696,66.32864738 -46.36928360,-158.75597396,167.26677548,60.70633480,61.69273223,163.68996974 100.35534076,-146.16892737,149.49478300,173.70645111,0.17503016,-1.02583467 1.90972638,-0.10482712,0.26450834,2.47407416 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -37.414 > <SCORE.INTER> -34.9998 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.29664 > <SCORE.INTER.REPUL> 1.05089 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -33.2457 > <SCORE.INTER.norm> -0.833328 > <SCORE.INTRA> -2.50859 > <SCORE.INTRA.DIHEDRAL> 5.86556 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -2.21922 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.10398 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> -0.0597283 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0943877 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.339651 > <SCORE.SYSTEM.POLAR> -0.026555 > <SCORE.SYSTEM.VDW> 0.0148491 > <SCORE.SYSTEM.norm> 0.00224733 > <SCORE.heavy> 42 > <SCORE.norm> -0.890809 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.5622 -3.1203 1.6122 O 0 0 0 0 0 0 1.4082 -2.4112 2.2508 H 0 0 0 0 0 0 2.6249 -2.7465 0.7329 C 0 0 0 0 0 0 2.2941 -1.5217 -0.1187 C 0 0 0 0 0 0 0.9632 -1.6021 -0.6206 O 0 0 0 0 0 0 2.2998 -0.2028 0.6376 C 0 0 0 0 0 0 3.6634 0.1173 0.9228 O 0 0 0 0 0 0 1.6026 0.6648 -0.3935 C 0 0 0 0 0 0 2.4227 0.9035 -1.5423 O 0 0 0 0 0 0 3.3361 1.0525 -1.2613 H 0 0 0 0 0 0 0.4482 -0.2772 -0.7550 C 0 0 0 0 0 0 3.8805 1.0257 1.9644 C 0 0 0 0 0 0 5.3876 1.2749 2.1126 C 0 0 0 0 0 0 6.1068 -0.0181 2.2583 N 0 3 0 0 0 0 5.6428 -0.7248 1.7077 H 0 0 0 0 0 0 7.0579 0.0875 1.9372 H 0 0 0 0 0 0 6.1081 -0.2944 3.2291 H 0 0 0 0 0 0 5.6718 2.2162 3.2876 C 0 0 0 0 0 0 5.2370 3.5301 2.9630 O 0 0 0 0 0 0 5.4203 4.1228 3.7047 H 0 0 0 0 0 0 4.9646 1.7407 4.5605 C 0 0 0 0 0 0 5.5489 0.5315 5.0277 O 0 0 0 0 0 0 5.0805 0.2318 5.8192 H 0 0 0 0 0 0 3.4813 1.5255 4.2736 C 0 0 0 0 0 0 3.3274 0.5813 3.1962 O 0 0 0 0 0 0 2.7096 0.9999 5.4712 C 0 0 0 0 0 0 2.4703 2.0552 6.4806 N 0 3 0 0 0 0 3.3465 2.4905 6.7263 H 0 0 0 0 0 0 1.8458 2.7498 6.0992 H 0 0 0 0 0 0 2.0555 1.6447 7.3036 H 0 0 0 0 0 0 -4.0366 -2.6586 4.9040 C 0 0 0 0 0 0 -1.8973 -2.2563 1.9059 C 0 0 0 0 0 0 -1.4088 -3.6879 1.6989 C 0 0 0 0 0 0 -0.9187 -3.8674 0.3114 N 0 3 0 0 0 0 -0.0280 -3.4043 0.2064 H 0 0 0 0 0 0 -0.8109 -4.8513 0.1175 H 0 0 0 0 0 0 -1.5838 -3.4683 -0.3346 H 0 0 0 0 0 0 -2.5400 -4.6720 1.9654 C 0 0 0 0 0 0 -2.0537 -6.0001 1.8457 O 0 0 0 0 0 0 -1.8177 -6.1754 0.9242 H 0 0 0 0 0 0 -3.0982 -4.4413 3.3680 C 0 0 0 0 0 0 -4.2001 -5.3096 3.5990 O 0 0 0 0 0 0 -4.8021 -5.2744 2.8431 H 0 0 0 0 0 0 -5.2414 -3.4428 5.2596 N 0 3 0 0 0 0 -5.0551 -4.4259 5.1245 H 0 0 0 0 0 0 -5.4785 -3.2750 6.2259 H 0 0 0 0 0 0 -6.0107 -3.1624 4.6708 H 0 0 0 0 0 0 -3.5500 -2.9885 3.5036 C 0 0 0 0 0 0 -2.4542 -2.0988 3.2082 O 0 0 0 0 0 0 -3.5715 1.7180 -1.1596 C 0 0 0 0 0 0 -3.7560 3.1644 -1.4189 N 0 3 0 0 0 0 -3.3113 3.6969 -0.6865 H 0 0 0 0 0 0 -3.3405 3.4026 -2.3075 H 0 0 0 0 0 0 -4.7414 3.3793 -1.4403 H 0 0 0 0 0 0 -4.5767 1.2433 -0.1163 C 0 0 0 0 0 0 -4.3972 -0.2424 0.1622 C 0 0 0 0 0 0 -5.3831 -0.6313 1.1607 N 0 3 0 0 0 0 -6.3023 -0.6269 0.7452 H 0 0 0 0 0 0 -5.1712 -1.5581 1.4999 H 0 0 0 0 0 0 -5.3582 0.0216 1.9293 H 0 0 0 0 0 0 -2.9798 -0.5071 0.6646 C 0 0 0 0 0 0 -2.8093 -1.9186 0.8988 O 0 0 0 0 0 0 -1.9411 -0.0307 -0.3603 C 0 0 0 0 0 0 -0.6193 -0.1983 0.1870 O 0 0 0 0 0 0 -2.1373 1.4420 -0.7112 C 0 0 0 0 0 0 -1.2381 1.8060 -1.7502 O 0 0 0 0 0 0 -1.2468 2.7665 -1.8631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -59.90536568 > <CHROM.1> -63.67664626,-42.84744563,-159.61991484,-178.82719006,-39.95160742,-114.56278094 34.19655391,-179.79604621,-178.70686246,75.12368395,-53.26772790,-63.56845569 53.92590104,-158.24297038,73.62913312,-67.29568142,-47.55648312,79.86529227 71.20246620,-150.37198726,157.89566625,67.98181665,0.04552237,-0.67879548 1.71701723,-0.18351608,0.39422504,2.32761238 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -35.6714 > <SCORE.INTER> -34.131 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.99604 > <SCORE.INTER.REPUL> 0.509427 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -34.0915 > <SCORE.INTER.norm> -0.812642 > <SCORE.INTRA> -1.44198 > <SCORE.INTRA.DIHEDRAL> 2.92308 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.30679 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.53954 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> -0.034333 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0984964 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136149 > <SCORE.SYSTEM.VDW> -0.166571 > <SCORE.SYSTEM.norm> -0.00234515 > <SCORE.heavy> 42 > <SCORE.norm> -0.84932 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.4975 -1.6785 -0.5739 O 0 0 0 0 0 0 1.6845 -1.6423 -1.0955 H 0 0 0 0 0 0 3.3322 -0.5702 -0.9161 C 0 0 0 0 0 0 2.7532 0.7734 -0.4754 C 0 0 0 0 0 0 1.4347 0.9456 -0.9868 O 0 0 0 0 0 0 2.5641 0.9210 1.0259 C 0 0 0 0 0 0 3.8628 1.0659 1.6053 O 0 0 0 0 0 0 1.6787 2.1530 1.0335 C 0 0 0 0 0 0 2.3898 3.3319 0.6413 O 0 0 0 0 0 0 3.0659 3.5357 1.3022 H 0 0 0 0 0 0 0.6907 1.7421 -0.0646 C 0 0 0 0 0 0 4.2879 0.0254 2.4385 C 0 0 0 0 0 0 3.1925 -0.2763 3.4702 C 0 0 0 0 0 0 2.8057 0.9696 4.1831 N 0 3 0 0 0 0 1.8531 0.8904 4.5059 H 0 0 0 0 0 0 3.4179 1.1093 4.9734 H 0 0 0 0 0 0 2.8840 1.7550 3.5540 H 0 0 0 0 0 0 3.6467 -1.3682 4.4444 C 0 0 0 0 0 0 3.6991 -2.6184 3.7699 O 0 0 0 0 0 0 4.3678 -2.5807 3.0725 H 0 0 0 0 0 0 5.0226 -1.0448 5.0348 C 0 0 0 0 0 0 4.9365 0.0798 5.9009 O 0 0 0 0 0 0 5.7663 0.1754 6.3887 H 0 0 0 0 0 0 6.0107 -0.7592 3.9074 C 0 0 0 0 0 0 5.5164 0.3198 3.0905 O 0 0 0 0 0 0 7.3929 -0.3749 4.4053 C 0 0 0 0 0 0 8.1384 -1.5438 4.9227 N 0 3 0 0 0 0 9.0174 -1.2369 5.3112 H 0 0 0 0 0 0 7.5946 -1.9984 5.6407 H 0 0 0 0 0 0 8.3110 -2.1923 4.1693 H 0 0 0 0 0 0 -3.8211 -2.2835 4.2488 C 0 0 0 0 0 0 -1.2262 -1.6662 1.6773 C 0 0 0 0 0 0 -0.5252 -3.0218 1.6355 C 0 0 0 0 0 0 0.2366 -3.1669 0.3721 N 0 3 0 0 0 0 -0.3501 -2.9059 -0.4067 H 0 0 0 0 0 0 1.0474 -2.5676 0.3977 H 0 0 0 0 0 0 0.5309 -4.1265 0.2650 H 0 0 0 0 0 0 -1.5483 -4.1450 1.7392 C 0 0 0 0 0 0 -0.8794 -5.3963 1.7775 O 0 0 0 0 0 0 -1.5025 -6.1022 1.5562 H 0 0 0 0 0 0 -2.3859 -3.9582 3.0023 C 0 0 0 0 0 0 -3.3889 -4.9636 3.0708 O 0 0 0 0 0 0 -3.8965 -4.9689 2.2477 H 0 0 0 0 0 0 -5.2363 -1.9621 3.9543 N 0 3 0 0 0 0 -5.2936 -1.0427 3.5410 H 0 0 0 0 0 0 -5.6089 -2.6441 3.3108 H 0 0 0 0 0 0 -5.7699 -1.9799 4.8099 H 0 0 0 0 0 0 -3.0406 -2.5783 2.9797 C 0 0 0 0 0 0 -2.0342 -1.5541 2.8459 O 0 0 0 0 0 0 -3.3866 2.0072 -1.4589 C 0 0 0 0 0 0 -3.9563 3.3580 -1.6693 N 0 3 0 0 0 0 -4.9523 3.3314 -1.5109 H 0 0 0 0 0 0 -3.5304 4.0071 -1.0241 H 0 0 0 0 0 0 -3.7740 3.6563 -2.6156 H 0 0 0 0 0 0 -4.3858 1.1308 -0.7120 C 0 0 0 0 0 0 -3.8123 -0.2612 -0.4866 C 0 0 0 0 0 0 -4.8111 -1.0449 0.2264 N 0 3 0 0 0 0 -4.5708 -2.0233 0.1743 H 0 0 0 0 0 0 -4.8386 -0.7558 1.1931 H 0 0 0 0 0 0 -5.7161 -0.8980 -0.1942 H 0 0 0 0 0 0 -2.5193 -0.1637 0.3197 C 0 0 0 0 0 0 -1.9683 -1.4822 0.5044 O 0 0 0 0 0 0 -1.4935 0.7218 -0.4013 C 0 0 0 0 0 0 -0.3288 0.8777 0.4318 O 0 0 0 0 0 0 -2.0634 2.1058 -0.7016 C 0 0 0 0 0 0 -1.1288 2.8459 -1.4758 O 0 0 0 0 0 0 -1.4265 3.7630 -1.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 178.81152780 > <CHROM.1> 67.89486529,-54.54634641,-113.88300982,-50.23514048,-65.69124239,-81.54903261 153.14168000,63.70332497,169.76704443,74.54615662,-175.42405828,-122.99982201 -72.85795679,-171.06412584,-48.08565830,-161.78903984,-53.27242771,-15.67483839 164.98015446,-150.32445827,-176.44308525,66.43354421,0.53157956,-0.54872136 1.64911887,-0.18190918,-0.28525951,-0.65577556 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -35.5349 > <SCORE.INTER> -42.4146 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.54712 > <SCORE.INTER.REPUL> 0.7561 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -34.9349 > <SCORE.INTER.norm> -1.00987 > <SCORE.INTRA> 7.06522 > <SCORE.INTRA.DIHEDRAL> 6.20851 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.22834 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.73732 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.16822 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.185544 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.142811 > <SCORE.SYSTEM.VDW> -0.256949 > <SCORE.SYSTEM.norm> -0.00441771 > <SCORE.heavy> 42 > <SCORE.norm> -0.84607 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.7331 -3.5696 1.3684 O 0 0 0 0 0 0 3.5357 -3.7266 0.8531 H 0 0 0 0 0 0 2.6418 -2.1817 1.6962 C 0 0 0 0 0 0 2.2977 -1.3042 0.4936 C 0 0 0 0 0 0 1.0009 -1.6191 -0.0049 O 0 0 0 0 0 0 2.1995 0.1818 0.7999 C 0 0 0 0 0 0 3.5289 0.6591 1.0190 O 0 0 0 0 0 0 1.5169 0.6420 -0.4745 C 0 0 0 0 0 0 2.3842 0.5639 -1.6106 O 0 0 0 0 0 0 2.6488 -0.3557 -1.7520 H 0 0 0 0 0 0 0.4302 -0.4359 -0.5644 C 0 0 0 0 0 0 4.2034 0.1259 2.1226 C 0 0 0 0 0 0 3.4565 0.5111 3.4067 C 0 0 0 0 0 0 3.2532 1.9830 3.4568 N 0 3 0 0 0 0 2.9475 2.3112 2.5530 H 0 0 0 0 0 0 2.5521 2.2028 4.1490 H 0 0 0 0 0 0 4.1219 2.4342 3.7028 H 0 0 0 0 0 0 4.2006 0.0001 4.6447 C 0 0 0 0 0 0 4.0947 -1.4157 4.7151 O 0 0 0 0 0 0 4.6036 -1.7399 5.4706 H 0 0 0 0 0 0 5.6778 0.4036 4.6076 C 0 0 0 0 0 0 5.8097 1.8104 4.7673 O 0 0 0 0 0 0 6.7472 2.0426 4.8196 H 0 0 0 0 0 0 6.2952 -0.0300 3.2811 C 0 0 0 0 0 0 5.5578 0.5529 2.1890 O 0 0 0 0 0 0 7.7503 0.3792 3.1353 C 0 0 0 0 0 0 8.3116 -0.0320 1.8293 N 0 3 0 0 0 0 8.2407 -1.0336 1.7331 H 0 0 0 0 0 0 7.7951 0.4139 1.0860 H 0 0 0 0 0 0 9.2808 0.2437 1.7786 H 0 0 0 0 0 0 -4.3445 -2.6438 4.6281 C 0 0 0 0 0 0 -1.9713 -2.3541 1.7977 C 0 0 0 0 0 0 -1.4858 -3.7962 1.6722 C 0 0 0 0 0 0 -0.8904 -4.0226 0.3336 N 0 3 0 0 0 0 -0.0463 -3.4765 0.2439 H 0 0 0 0 0 0 -0.6710 -5.0010 0.2244 H 0 0 0 0 0 0 -1.5489 -3.7440 -0.3789 H 0 0 0 0 0 0 -2.6465 -4.7604 1.8775 C 0 0 0 0 0 0 -2.1688 -6.0963 1.8358 O 0 0 0 0 0 0 -1.8409 -6.2940 0.9476 H 0 0 0 0 0 0 -3.3103 -4.4816 3.2242 C 0 0 0 0 0 0 -4.4377 -5.3314 3.3931 O 0 0 0 0 0 0 -5.0711 -5.1718 2.6801 H 0 0 0 0 0 0 -4.9326 -1.2849 4.6025 N 0 3 0 0 0 0 -5.2043 -1.0181 5.5375 H 0 0 0 0 0 0 -4.2505 -0.6301 4.2504 H 0 0 0 0 0 0 -5.7435 -1.2812 4.0028 H 0 0 0 0 0 0 -3.7534 -3.0209 3.2809 C 0 0 0 0 0 0 -2.6268 -2.1515 3.0468 O 0 0 0 0 0 0 -3.6456 1.6204 -1.2723 C 0 0 0 0 0 0 -3.9147 3.0597 -1.4942 N 0 3 0 0 0 0 -3.5077 3.3467 -2.3716 H 0 0 0 0 0 0 -4.9117 3.2158 -1.5190 H 0 0 0 0 0 0 -3.5090 3.5974 -0.7432 H 0 0 0 0 0 0 -4.7006 1.0302 -0.3435 C 0 0 0 0 0 0 -4.4351 -0.4496 -0.1045 C 0 0 0 0 0 0 -5.4735 -0.9510 0.7847 N 0 3 0 0 0 0 -5.4242 -0.4648 1.6672 H 0 0 0 0 0 0 -6.3788 -0.7972 0.3655 H 0 0 0 0 0 0 -5.3371 -1.9388 0.9369 H 0 0 0 0 0 0 -3.0519 -0.6335 0.5154 C 0 0 0 0 0 0 -2.7971 -2.0380 0.7122 O 0 0 0 0 0 0 -1.9653 -0.0400 -0.3920 C 0 0 0 0 0 0 -0.6884 -0.1360 0.2674 O 0 0 0 0 0 0 -2.2400 1.4287 -0.7050 C 0 0 0 0 0 0 -1.2823 1.9009 -1.6434 O 0 0 0 0 0 0 -0.4813 2.1762 -1.1765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.58162740 > <CHROM.1> 71.88785057,64.15511793,-63.95389509,-62.85502525,61.64531692,-123.20281840 44.20401316,177.04680222,175.08823904,-178.87990703,-59.01946343,-172.26523730 -172.52029625,-164.92338368,66.45809218,-65.75649660,-59.59104049,-155.34577605 -61.75130507,-149.44681517,142.60751722,153.33766100,0.26931163,-0.90790523 1.59277772,-0.08188814,0.25777279,2.47904458 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -35.3865 > <SCORE.INTER> -39.4787 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.23996 > <SCORE.INTER.REPUL> 0.710459 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -36.2151 > <SCORE.INTER.norm> -0.939969 > <SCORE.INTRA> 4.01641 > <SCORE.INTRA.DIHEDRAL> 1.72391 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.142421 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.63869 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0956289 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0757248 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.147978 > <SCORE.SYSTEM.POLAR> -0.00306859 > <SCORE.SYSTEM.VDW> 0.0121691 > <SCORE.SYSTEM.norm> 0.00180297 > <SCORE.heavy> 42 > <SCORE.norm> -0.842537 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.4769 -2.0637 -1.6731 O 0 0 0 0 0 0 4.0222 -1.5520 -2.2857 H 0 0 0 0 0 0 3.3966 -1.3790 -0.4214 C 0 0 0 0 0 0 2.7808 0.0144 -0.5400 C 0 0 0 0 0 0 1.4933 -0.0540 -1.1461 O 0 0 0 0 0 0 2.5022 0.7001 0.7880 C 0 0 0 0 0 0 3.7631 1.0875 1.3387 O 0 0 0 0 0 0 1.6071 1.8207 0.2932 C 0 0 0 0 0 0 2.3296 2.7923 -0.4704 O 0 0 0 0 0 0 1.7548 3.5470 -0.6589 H 0 0 0 0 0 0 0.6892 1.0040 -0.6241 C 0 0 0 0 0 0 4.1341 0.4626 2.5342 C 0 0 0 0 0 0 3.1811 0.9046 3.6531 C 0 0 0 0 0 0 3.1270 2.3888 3.7207 N 0 3 0 0 0 0 3.9882 2.7733 3.3625 H 0 0 0 0 0 0 2.3531 2.7232 3.1656 H 0 0 0 0 0 0 3.0025 2.6773 4.6799 H 0 0 0 0 0 0 3.5942 0.2916 4.9951 C 0 0 0 0 0 0 3.3285 -1.1048 4.9843 O 0 0 0 0 0 0 3.5850 -1.4883 5.8341 H 0 0 0 0 0 0 5.0808 0.5295 5.2774 C 0 0 0 0 0 0 5.3231 1.9099 5.5181 O 0 0 0 0 0 0 5.2114 2.4053 4.6948 H 0 0 0 0 0 0 5.9115 0.0547 4.0886 C 0 0 0 0 0 0 5.4822 0.7356 2.8936 O 0 0 0 0 0 0 7.3998 0.3028 4.2603 C 0 0 0 0 0 0 8.1753 -0.1558 3.0864 N 0 3 0 0 0 0 7.9075 -1.1003 2.8545 H 0 0 0 0 0 0 7.9860 0.4490 2.3013 H 0 0 0 0 0 0 9.1603 -0.1283 3.3031 H 0 0 0 0 0 0 -4.3927 -3.3145 3.8892 C 0 0 0 0 0 0 -1.6208 -2.0662 1.7713 C 0 0 0 0 0 0 -0.7859 -3.3333 1.6028 C 0 0 0 0 0 0 0.1136 -3.2031 0.4317 N 0 3 0 0 0 0 0.9019 -2.6216 0.6756 H 0 0 0 0 0 0 0.4420 -4.1163 0.1568 H 0 0 0 0 0 0 -0.3907 -2.7823 -0.3348 H 0 0 0 0 0 0 -1.6955 -4.5391 1.4085 C 0 0 0 0 0 0 -0.9112 -5.7195 1.3309 O 0 0 0 0 0 0 -0.6039 -5.8435 0.4222 H 0 0 0 0 0 0 -2.6742 -4.6344 2.5768 C 0 0 0 0 0 0 -3.5722 -5.7169 2.3686 O 0 0 0 0 0 0 -4.0094 -5.6127 1.5124 H 0 0 0 0 0 0 -3.6406 -3.2858 5.1645 N 0 3 0 0 0 0 -4.2745 -3.4503 5.9329 H 0 0 0 0 0 0 -2.9321 -4.0041 5.1531 H 0 0 0 0 0 0 -3.2035 -2.3838 5.2765 H 0 0 0 0 0 0 -3.4590 -3.3290 2.6915 C 0 0 0 0 0 0 -2.5528 -2.2169 2.8389 O 0 0 0 0 0 0 -3.5084 1.8493 -1.3068 C 0 0 0 0 0 0 -3.9211 3.2604 -1.4852 N 0 3 0 0 0 0 -4.9266 3.3114 -1.5485 H 0 0 0 0 0 0 -3.6057 3.8056 -0.6963 H 0 0 0 0 0 0 -3.5117 3.6261 -2.3316 H 0 0 0 0 0 0 -4.4727 1.1397 -0.3630 C 0 0 0 0 0 0 -4.0592 -0.3123 -0.1683 C 0 0 0 0 0 0 -5.0168 -0.9310 0.7375 N 0 3 0 0 0 0 -5.0479 -0.4104 1.6009 H 0 0 0 0 0 0 -5.9318 -0.9313 0.3112 H 0 0 0 0 0 0 -4.7343 -1.8806 0.9273 H 0 0 0 0 0 0 -2.6463 -0.3752 0.4070 C 0 0 0 0 0 0 -2.2519 -1.7525 0.5617 O 0 0 0 0 0 0 -1.6502 0.3402 -0.5162 C 0 0 0 0 0 0 -0.3502 0.3537 0.1039 O 0 0 0 0 0 0 -2.0741 1.7820 -0.7848 C 0 0 0 0 0 0 -1.1955 2.3650 -1.7382 O 0 0 0 0 0 0 -1.3532 3.3181 -1.7822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -61.86440445 > <CHROM.1> 59.90849061,55.84280116,-115.22974386,-66.72925538,-172.04494784,-105.35185288 -26.35644147,-179.65835292,-69.80472992,-179.42239021,-49.88701875,68.10230723 -169.49261611,-157.64998774,77.38081268,-84.82030340,-55.06554942,-39.65627072 -56.65118112,-135.64827875,-179.12547101,68.67332264,0.50835475,-0.55985933 1.52479425,0.05460434,-0.35841046,-0.68243070 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -34.735 > <SCORE.INTER> -48.2991 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.69126 > <SCORE.INTER.REPUL> 0.536428 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -35.831 > <SCORE.INTER.norm> -1.14998 > <SCORE.INTRA> 13.6724 > <SCORE.INTRA.DIHEDRAL> 7.89869 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.75152 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.76784 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.325533 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.10826 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.152598 > <SCORE.SYSTEM.VDW> -0.184559 > <SCORE.SYSTEM.norm> -0.00257762 > <SCORE.heavy> 42 > <SCORE.norm> -0.827024 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.2170 -3.6256 2.0836 O 0 0 0 0 0 0 1.2985 -4.3843 2.6770 H 0 0 0 0 0 0 2.5165 -3.1072 1.7926 C 0 0 0 0 0 0 2.4855 -1.9200 0.8311 C 0 0 0 0 0 0 1.2684 -1.9031 0.0910 O 0 0 0 0 0 0 2.4998 -0.5572 1.5051 C 0 0 0 0 0 0 3.8153 -0.3551 2.0265 O 0 0 0 0 0 0 2.1040 0.2992 0.3169 C 0 0 0 0 0 0 3.1417 0.3716 -0.6665 O 0 0 0 0 0 0 3.3029 -0.5097 -1.0310 H 0 0 0 0 0 0 0.9375 -0.5466 -0.2073 C 0 0 0 0 0 0 3.9122 -0.1862 3.4119 C 0 0 0 0 0 0 3.1985 1.1114 3.8147 C 0 0 0 0 0 0 3.7199 2.2503 3.0138 N 0 3 0 0 0 0 4.6901 2.4060 3.2426 H 0 0 0 0 0 0 3.6364 2.0369 2.0308 H 0 0 0 0 0 0 3.1867 3.0811 3.2241 H 0 0 0 0 0 0 3.3383 1.3664 5.3190 C 0 0 0 0 0 0 2.5553 0.4228 6.0381 O 0 0 0 0 0 0 2.7200 0.5227 6.9857 H 0 0 0 0 0 0 4.8008 1.2656 5.7633 C 0 0 0 0 0 0 5.5550 2.3461 5.2287 O 0 0 0 0 0 0 5.2396 3.1782 5.6078 H 0 0 0 0 0 0 5.3892 -0.0622 5.2947 C 0 0 0 0 0 0 5.2600 -0.1723 3.8639 O 0 0 0 0 0 0 6.8575 -0.2242 5.6465 C 0 0 0 0 0 0 7.0451 -0.6536 7.0502 N 0 3 0 0 0 0 8.0295 -0.6629 7.2703 H 0 0 0 0 0 0 6.5698 -0.0101 7.6650 H 0 0 0 0 0 0 6.6638 -1.5798 7.1718 H 0 0 0 0 0 0 -5.5591 -2.4391 3.7166 C 0 0 0 0 0 0 -2.4551 -2.0795 1.7258 C 0 0 0 0 0 0 -2.1142 -3.5412 1.4461 C 0 0 0 0 0 0 -1.1872 -3.6404 0.2935 N 0 3 0 0 0 0 -0.2700 -3.3231 0.5708 H 0 0 0 0 0 0 -1.1326 -4.5999 -0.0125 H 0 0 0 0 0 0 -1.5279 -3.0651 -0.4628 H 0 0 0 0 0 0 -3.3827 -4.3270 1.1421 C 0 0 0 0 0 0 -3.0616 -5.6976 0.9606 O 0 0 0 0 0 0 -2.5444 -6.0105 1.7157 H 0 0 0 0 0 0 -4.3714 -4.1672 2.2949 C 0 0 0 0 0 0 -5.5852 -4.8410 1.9882 O 0 0 0 0 0 0 -5.4119 -5.7870 1.8871 H 0 0 0 0 0 0 -6.9575 -2.8277 3.4224 N 0 3 0 0 0 0 -6.9692 -3.7387 2.9873 H 0 0 0 0 0 0 -7.4856 -2.8584 4.2816 H 0 0 0 0 0 0 -7.3697 -2.1515 2.7979 H 0 0 0 0 0 0 -4.6501 -2.6830 2.5245 C 0 0 0 0 0 0 -3.4162 -1.9793 2.7734 O 0 0 0 0 0 0 -2.3369 2.4066 -1.1119 C 0 0 0 0 0 0 -2.1257 3.8695 -1.2054 N 0 3 0 0 0 0 -2.2770 4.2898 -0.3008 H 0 0 0 0 0 0 -1.1807 4.0544 -1.5082 H 0 0 0 0 0 0 -2.7746 4.2612 -1.8711 H 0 0 0 0 0 0 -3.6279 2.1139 -0.3557 C 0 0 0 0 0 0 -3.8569 0.6127 -0.2498 C 0 0 0 0 0 0 -5.1003 0.4015 0.4780 N 0 3 0 0 0 0 -5.4105 -0.5491 0.3450 H 0 0 0 0 0 0 -4.9479 0.5717 1.4612 H 0 0 0 0 0 0 -5.8038 1.0364 0.1322 H 0 0 0 0 0 0 -2.6831 -0.0398 0.4767 C 0 0 0 0 0 0 -2.8941 -1.4635 0.5477 O 0 0 0 0 0 0 -1.3640 0.2447 -0.2548 C 0 0 0 0 0 0 -0.2687 -0.2940 0.5099 O 0 0 0 0 0 0 -1.1378 1.7436 -0.4360 C 0 0 0 0 0 0 0.0265 1.9558 -1.2233 O 0 0 0 0 0 0 -0.0556 1.4741 -2.0579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -60.63340049 > <CHROM.1> 178.68268132,-20.69607307,-119.09631799,-64.96123782,63.56252232,-127.53913588 -65.19120695,173.84944378,65.25413926,80.73996383,-174.54140856,-72.85867801 46.95738205,-153.27769459,72.64497860,52.04578399,62.40619749,46.86693608 164.37740306,-143.72163634,158.50354197,-67.27161870,0.08717071,-0.74086915 1.95685130,-0.00967220,0.42290140,2.50165482 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -34.5894 > <SCORE.INTER> -36.2075 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.89385 > <SCORE.INTER.REPUL> 0.0865421 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.0012 > <SCORE.INTER.norm> -0.862084 > <SCORE.INTRA> 1.72262 > <SCORE.INTRA.DIHEDRAL> 10.4011 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.36571 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.00405408 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.14522 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0410148 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.104475 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.138011 > <SCORE.SYSTEM.VDW> -0.17348 > <SCORE.SYSTEM.norm> -0.00248749 > <SCORE.heavy> 42 > <SCORE.norm> -0.823557 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.5374 -0.4969 4.7245 O 0 0 0 0 0 0 1.7006 -0.4952 4.2405 H 0 0 0 0 0 0 3.4631 -1.3679 4.0715 C 0 0 0 0 0 0 3.5781 -1.1024 2.5712 C 0 0 0 0 0 0 2.3786 -1.4770 1.9001 O 0 0 0 0 0 0 3.7415 0.3620 2.1967 C 0 0 0 0 0 0 5.0661 0.7502 2.5682 O 0 0 0 0 0 0 3.4586 0.2595 0.7096 C 0 0 0 0 0 0 4.5077 -0.4128 0.0050 O 0 0 0 0 0 0 4.6387 -1.2928 0.3843 H 0 0 0 0 0 0 2.2083 -0.6262 0.7663 C 0 0 0 0 0 0 5.1768 1.5689 3.6972 C 0 0 0 0 0 0 6.4916 1.2542 4.4236 C 0 0 0 0 0 0 6.5838 -0.2029 4.7036 N 0 3 0 0 0 0 5.9454 -0.4435 5.4469 H 0 0 0 0 0 0 6.3423 -0.7217 3.8721 H 0 0 0 0 0 0 7.5265 -0.4328 4.9817 H 0 0 0 0 0 0 6.6200 2.0859 5.7039 C 0 0 0 0 0 0 6.8459 3.4485 5.3678 O 0 0 0 0 0 0 6.0217 3.8436 5.0523 H 0 0 0 0 0 0 5.3591 1.9716 6.5661 C 0 0 0 0 0 0 5.2431 0.6588 7.1000 O 0 0 0 0 0 0 5.9923 0.4814 7.6856 H 0 0 0 0 0 0 4.1298 2.3018 5.7242 C 0 0 0 0 0 0 4.0738 1.4247 4.5825 O 0 0 0 0 0 0 2.8250 2.1607 6.4880 C 0 0 0 0 0 0 1.6577 2.0986 5.5806 N 0 3 0 0 0 0 0.8079 2.1381 6.1227 H 0 0 0 0 0 0 1.6856 2.8800 4.9429 H 0 0 0 0 0 0 1.6842 1.2360 5.0580 H 0 0 0 0 0 0 -3.2889 -2.8739 4.0632 C 0 0 0 0 0 0 -0.5823 -1.9311 1.7152 C 0 0 0 0 0 0 0.0722 -3.2869 1.4613 C 0 0 0 0 0 0 0.8740 -3.2443 0.2152 N 0 3 0 0 0 0 1.8031 -2.9093 0.4239 H 0 0 0 0 0 0 0.9315 -4.1706 -0.1795 H 0 0 0 0 0 0 0.4333 -2.6232 -0.4474 H 0 0 0 0 0 0 -0.9924 -4.3689 1.3393 C 0 0 0 0 0 0 -0.3691 -5.6343 1.1812 O 0 0 0 0 0 0 0.1529 -5.8375 1.9697 H 0 0 0 0 0 0 -1.8684 -4.3673 2.5901 C 0 0 0 0 0 0 -2.9075 -5.3281 2.4542 O 0 0 0 0 0 0 -2.5980 -6.1854 2.7772 H 0 0 0 0 0 0 -2.6145 -3.5491 5.1956 N 0 3 0 0 0 0 -2.7842 -4.5430 5.1442 H 0 0 0 0 0 0 -1.6219 -3.3742 5.1482 H 0 0 0 0 0 0 -2.9782 -3.1905 6.0653 H 0 0 0 0 0 0 -2.4734 -2.9786 2.7862 C 0 0 0 0 0 0 -1.4279 -1.9881 2.8610 O 0 0 0 0 0 0 -0.8613 2.1683 -1.4973 C 0 0 0 0 0 0 -0.8614 3.6236 -1.7720 N 0 3 0 0 0 0 -1.5425 3.8309 -2.4868 H 0 0 0 0 0 0 -1.0961 4.1253 -0.9282 H 0 0 0 0 0 0 0.0541 3.9064 -2.0875 H 0 0 0 0 0 0 -2.2557 1.7171 -1.0776 C 0 0 0 0 0 0 -2.2701 0.2224 -0.7896 C 0 0 0 0 0 0 -3.6239 -0.1432 -0.3975 N 0 3 0 0 0 0 -4.2392 -0.0564 -1.1922 H 0 0 0 0 0 0 -3.6328 -1.0970 -0.0672 H 0 0 0 0 0 0 -3.9375 0.4704 0.3392 H 0 0 0 0 0 0 -1.2752 -0.0997 0.3231 C 0 0 0 0 0 0 -1.2744 -1.5193 0.5700 O 0 0 0 0 0 0 0.1398 0.3518 -0.0643 C 0 0 0 0 0 0 1.0317 0.1296 1.0446 O 0 0 0 0 0 0 0.1740 1.8350 -0.4242 C 0 0 0 0 0 0 1.4705 2.1794 -0.8941 O 0 0 0 0 0 0 1.5322 3.1390 -0.9979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 79.24041800 > <CHROM.1> 50.04243616,-69.00605064,-106.41836412,147.65525144,57.11041077,-139.89753381 -72.99792763,74.70228173,63.17517121,-163.49675653,-171.98400099,42.11030092 -80.63068893,-145.63860114,86.76389186,62.85595709,88.43062140,-57.53178051 68.43906977,-169.48972868,126.85548596,66.11707822,1.44642650,-0.36350701 2.40818454,0.03279400,0.63998964,2.35406070 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -34.254 > <SCORE.INTER> -45.6634 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -9.74313 > <SCORE.INTER.REPUL> 0.843867 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.1561 > <SCORE.INTER.norm> -1.08722 > <SCORE.INTRA> 10.1973 > <SCORE.INTRA.DIHEDRAL> 15.9965 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.504672 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.11267 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.35155 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.242792 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 1.21222 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.75015 > <SCORE.SYSTEM.VDW> 0.337143 > <SCORE.SYSTEM.norm> 0.0288623 > <SCORE.heavy> 42 > <SCORE.norm> -0.815571 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.9736 -0.9064 0.1862 O 0 0 0 0 0 0 5.3419 -0.2939 -0.4647 H 0 0 0 0 0 0 3.5775 -1.0824 -0.0626 C 0 0 0 0 0 0 2.8155 0.2386 -0.1578 C 0 0 0 0 0 0 1.6035 0.0694 -0.8871 O 0 0 0 0 0 0 2.3425 0.7958 1.1754 C 0 0 0 0 0 0 3.4958 1.2821 1.8657 O 0 0 0 0 0 0 1.3694 1.8413 0.6637 C 0 0 0 0 0 0 2.0376 2.9376 0.0307 O 0 0 0 0 0 0 1.3950 3.6292 -0.1795 H 0 0 0 0 0 0 0.6381 0.9928 -0.3833 C 0 0 0 0 0 0 4.2582 0.3264 2.5459 C 0 0 0 0 0 0 3.5987 0.0218 3.8978 C 0 0 0 0 0 0 3.3718 1.2835 4.6507 N 0 3 0 0 0 0 2.7251 1.1126 5.4061 H 0 0 0 0 0 0 4.2483 1.6136 5.0269 H 0 0 0 0 0 0 2.9880 1.9809 4.0301 H 0 0 0 0 0 0 4.4398 -0.9742 4.7028 C 0 0 0 0 0 0 4.3660 -2.2591 4.0992 O 0 0 0 0 0 0 3.4591 -2.5898 4.1548 H 0 0 0 0 0 0 5.9026 -0.5264 4.7808 C 0 0 0 0 0 0 6.0190 0.6434 5.5809 O 0 0 0 0 0 0 6.9515 0.8873 5.6617 H 0 0 0 0 0 0 6.4307 -0.2509 3.3758 C 0 0 0 0 0 0 5.6055 0.7398 2.7327 O 0 0 0 0 0 0 7.8635 0.2521 3.3622 C 0 0 0 0 0 0 8.4878 0.1054 2.0286 N 0 3 0 0 0 0 8.3610 -0.8399 1.7001 H 0 0 0 0 0 0 8.0536 0.7465 1.3818 H 0 0 0 0 0 0 9.4736 0.3098 2.0951 H 0 0 0 0 0 0 -3.7620 -2.4856 4.4907 C 0 0 0 0 0 0 -1.4343 -2.2211 1.6203 C 0 0 0 0 0 0 -0.9244 -3.6568 1.5219 C 0 0 0 0 0 0 -0.3438 -3.9044 0.1806 N 0 3 0 0 0 0 -0.8781 -4.6193 -0.2909 H 0 0 0 0 0 0 -0.3709 -3.0533 -0.3599 H 0 0 0 0 0 0 0.6133 -4.2097 0.2794 H 0 0 0 0 0 0 -2.0643 -4.6365 1.7666 C 0 0 0 0 0 0 -1.5630 -5.9642 1.7495 O 0 0 0 0 0 0 -0.7701 -6.0167 2.3010 H 0 0 0 0 0 0 -2.7142 -4.3376 3.1158 C 0 0 0 0 0 0 -3.8234 -5.2032 3.3209 O 0 0 0 0 0 0 -4.2293 -5.0095 4.1769 H 0 0 0 0 0 0 -4.6966 -1.3439 4.3640 N 0 3 0 0 0 0 -4.2937 -0.6449 3.7572 H 0 0 0 0 0 0 -5.5694 -1.6660 3.9734 H 0 0 0 0 0 0 -4.8629 -0.9433 5.2745 H 0 0 0 0 0 0 -3.1830 -2.8841 3.1443 C 0 0 0 0 0 0 -2.0759 -2.0006 2.8736 O 0 0 0 0 0 0 -3.4893 1.6876 -1.2990 C 0 0 0 0 0 0 -3.9051 3.0995 -1.4631 N 0 3 0 0 0 0 -3.5822 3.4437 -2.3548 H 0 0 0 0 0 0 -4.9119 3.1606 -1.4236 H 0 0 0 0 0 0 -3.5053 3.6561 -0.7228 H 0 0 0 0 0 0 -4.4848 0.9513 -0.4095 C 0 0 0 0 0 0 -4.0686 -0.5019 -0.2299 C 0 0 0 0 0 0 -5.0564 -1.1464 0.6238 N 0 3 0 0 0 0 -4.7343 -2.0692 0.8735 H 0 0 0 0 0 0 -5.1875 -0.5976 1.4608 H 0 0 0 0 0 0 -5.9324 -1.2185 0.1287 H 0 0 0 0 0 0 -2.6789 -0.5681 0.3992 C 0 0 0 0 0 0 -2.2808 -1.9458 0.5397 O 0 0 0 0 0 0 -1.6526 0.1738 -0.4682 C 0 0 0 0 0 0 -0.3781 0.1822 0.2028 O 0 0 0 0 0 0 -2.0762 1.6183 -0.7223 C 0 0 0 0 0 0 -1.1652 2.2276 -1.6275 O 0 0 0 0 0 0 -1.2597 1.8242 -2.5014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -57.12889923 > <CHROM.1> -52.32909931,157.73410400,-81.61834720,-80.85448492,-172.90164475,-111.35754989 164.69503235,-65.07028564,176.93104382,161.96345267,-50.99843888,-156.01967771 -44.48798277,-171.28837123,-117.17263955,47.59884108,179.92884158,-151.07005079 -171.51228055,-149.52464665,-171.54844846,-53.88810571,0.62049856,-0.64758828 1.62200938,0.01472642,-0.26956725,-0.66860003 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -34.1942 > <SCORE.INTER> -46.7345 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.59189 > <SCORE.INTER.REPUL> 0.152488 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -36.0845 > <SCORE.INTER.norm> -1.11273 > <SCORE.INTRA> 12.5904 > <SCORE.INTRA.DIHEDRAL> 6.24362 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.01014 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.03407 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.299771 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0500927 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.175174 > <SCORE.SYSTEM.VDW> -0.13768 > <SCORE.SYSTEM.norm> -0.00119268 > <SCORE.heavy> 42 > <SCORE.norm> -0.814149 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 5.3537 2.2807 -1.0953 O 0 0 0 0 0 0 5.5805 2.7908 -0.3062 H 0 0 0 0 0 0 3.9340 2.1422 -1.1808 C 0 0 0 0 0 0 3.3182 1.5108 0.0669 C 0 0 0 0 0 0 1.8973 1.6083 0.0317 O 0 0 0 0 0 0 3.5592 0.0161 0.2064 C 0 0 0 0 0 0 4.9345 -0.1618 0.5531 O 0 0 0 0 0 0 2.5432 -0.2877 1.2915 C 0 0 0 0 0 0 2.9252 0.2596 2.5579 O 0 0 0 0 0 0 2.8890 1.2253 2.5162 H 0 0 0 0 0 0 1.3482 0.4850 0.7209 C 0 0 0 0 0 0 5.3917 0.5613 1.6601 C 0 0 0 0 0 0 6.8399 1.0047 1.4119 C 0 0 0 0 0 0 7.6778 -0.1686 1.0492 N 0 3 0 0 0 0 7.2110 -0.7073 0.3352 H 0 0 0 0 0 0 8.5701 0.1496 0.7008 H 0 0 0 0 0 0 7.8214 -0.7444 1.8657 H 0 0 0 0 0 0 7.4000 1.7452 2.6306 C 0 0 0 0 0 0 6.7718 3.0149 2.7484 O 0 0 0 0 0 0 6.9955 3.5578 1.9801 H 0 0 0 0 0 0 7.1789 0.9414 3.9157 C 0 0 0 0 0 0 7.9845 -0.2303 3.9102 O 0 0 0 0 0 0 8.9071 0.0134 3.7522 H 0 0 0 0 0 0 5.7061 0.5601 4.0356 C 0 0 0 0 0 0 5.3002 -0.1815 2.8688 O 0 0 0 0 0 0 5.4045 -0.2883 5.2584 C 0 0 0 0 0 0 4.0446 -0.8694 5.2059 N 0 3 0 0 0 0 3.5833 -0.7263 6.0915 H 0 0 0 0 0 0 3.5147 -0.4192 4.4748 H 0 0 0 0 0 0 4.1091 -1.8581 5.0153 H 0 0 0 0 0 0 -3.3901 -3.6313 4.1397 C 0 0 0 0 0 0 -0.8800 -2.0084 1.9504 C 0 0 0 0 0 0 -0.0484 -3.2121 1.5138 C 0 0 0 0 0 0 0.7186 -2.8883 0.2873 N 0 3 0 0 0 0 1.3172 -3.6655 0.0495 H 0 0 0 0 0 0 0.0792 -2.7118 -0.4724 H 0 0 0 0 0 0 1.2824 -2.0669 0.4501 H 0 0 0 0 0 0 -0.9549 -4.4051 1.2414 C 0 0 0 0 0 0 -0.1652 -5.5376 0.9121 O 0 0 0 0 0 0 -0.6181 -6.0614 0.2368 H 0 0 0 0 0 0 -1.8015 -4.6966 2.4784 C 0 0 0 0 0 0 -2.6998 -5.7652 2.2090 O 0 0 0 0 0 0 -3.2420 -5.5442 1.4395 H 0 0 0 0 0 0 -2.5097 -3.9111 5.2971 N 0 3 0 0 0 0 -2.3470 -4.9053 5.3636 H 0 0 0 0 0 0 -1.6295 -3.4337 5.1730 H 0 0 0 0 0 0 -2.9528 -3.5856 6.1426 H 0 0 0 0 0 0 -2.5896 -3.4457 2.8624 C 0 0 0 0 0 0 -1.6901 -2.3388 3.0754 O 0 0 0 0 0 0 -2.0804 2.1928 -1.0994 C 0 0 0 0 0 0 -2.0354 3.6507 -1.3559 N 0 3 0 0 0 0 -2.8471 3.9237 -1.8891 H 0 0 0 0 0 0 -2.0279 4.1470 -0.4769 H 0 0 0 0 0 0 -1.2003 3.8752 -1.8756 H 0 0 0 0 0 0 -2.9425 1.9054 0.1246 C 0 0 0 0 0 0 -2.9961 0.4096 0.4019 C 0 0 0 0 0 0 -3.8320 0.2033 1.5761 N 0 3 0 0 0 0 -3.8289 -0.7746 1.8236 H 0 0 0 0 0 0 -3.4708 0.7468 2.3462 H 0 0 0 0 0 0 -4.7757 0.4956 1.3721 H 0 0 0 0 0 0 -1.5849 -0.1237 0.6375 C 0 0 0 0 0 0 -1.6416 -1.5445 0.8711 O 0 0 0 0 0 0 -0.6866 0.1588 -0.5747 C 0 0 0 0 0 0 0.6590 -0.2617 -0.2795 O 0 0 0 0 0 0 -0.6652 1.6458 -0.9196 C 0 0 0 0 0 0 0.0748 1.8445 -2.1168 O 0 0 0 0 0 0 -0.3587 1.3792 -2.8454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -177.71133569 > <CHROM.1> -56.05931896,169.85542150,53.03807231,-144.20885954,67.67373242,-84.43960772 48.15639987,-64.08431687,53.75078448,-168.36919339,-132.78332886,61.82700498 -87.93941611,-131.62858254,175.67713141,-143.71768136,-56.38446167,-83.93195231 -175.80224477,-134.27179688,-67.68095498,-60.11472243,1.58640723,-0.43770050 1.46212898,0.23501452,-0.27699952,-0.66923648 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -34.1742 > <SCORE.INTER> -44.3045 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.17975 > <SCORE.INTER.REPUL> 0.364086 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -32.7138 > <SCORE.INTER.norm> -1.05487 > <SCORE.INTRA> 10.3349 > <SCORE.INTRA.DIHEDRAL> 11.6591 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.235787 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.30702 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.246068 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.204541 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.160948 > <SCORE.SYSTEM.VDW> -0.285015 > <SCORE.SYSTEM.norm> -0.00487002 > <SCORE.heavy> 42 > <SCORE.norm> -0.813671 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.3556 -3.2395 3.3963 O 0 0 0 0 0 0 4.2212 -3.2611 2.9665 H 0 0 0 0 0 0 2.3298 -3.2482 2.4014 C 0 0 0 0 0 0 2.3844 -2.0343 1.4751 C 0 0 0 0 0 0 1.2572 -2.0145 0.6041 O 0 0 0 0 0 0 2.2983 -0.6916 2.1831 C 0 0 0 0 0 0 3.5435 -0.4845 2.8538 O 0 0 0 0 0 0 2.0217 0.1928 0.9818 C 0 0 0 0 0 0 3.1611 0.3096 0.1230 O 0 0 0 0 0 0 3.3559 -0.5509 -0.2733 H 0 0 0 0 0 0 0.9367 -0.6551 0.3075 C 0 0 0 0 0 0 3.4662 -0.0411 4.1785 C 0 0 0 0 0 0 3.0452 1.4347 4.1944 C 0 0 0 0 0 0 3.9501 2.2328 3.3257 N 0 3 0 0 0 0 4.8680 2.2723 3.7426 H 0 0 0 0 0 0 4.0123 1.7997 2.4162 H 0 0 0 0 0 0 3.5838 3.1683 3.2285 H 0 0 0 0 0 0 3.0122 1.9769 5.6270 C 0 0 0 0 0 0 1.9183 1.4026 6.3299 O 0 0 0 0 0 0 1.2383 1.1283 5.6996 H 0 0 0 0 0 0 4.3176 1.6667 6.3658 C 0 0 0 0 0 0 5.3898 2.4180 5.8108 O 0 0 0 0 0 0 5.2507 3.3585 5.9888 H 0 0 0 0 0 0 4.6213 0.1745 6.2668 C 0 0 0 0 0 0 4.6894 -0.2160 4.8815 O 0 0 0 0 0 0 5.9313 -0.2155 6.9285 C 0 0 0 0 0 0 7.1010 0.3127 6.1918 N 0 3 0 0 0 0 7.2839 -0.2700 5.3889 H 0 0 0 0 0 0 6.9083 1.2547 5.8860 H 0 0 0 0 0 0 7.9073 0.3136 6.7983 H 0 0 0 0 0 0 -4.8329 -2.7617 4.4710 C 0 0 0 0 0 0 -2.2183 -2.2757 1.8914 C 0 0 0 0 0 0 -1.8504 -3.7221 1.5694 C 0 0 0 0 0 0 -1.1684 -3.7977 0.2553 N 0 3 0 0 0 0 -1.6912 -3.2677 -0.4264 H 0 0 0 0 0 0 -0.2385 -3.4159 0.3366 H 0 0 0 0 0 0 -1.1117 -4.7616 -0.0393 H 0 0 0 0 0 0 -3.1030 -4.5876 1.5380 C 0 0 0 0 0 0 -2.7406 -5.9416 1.3150 O 0 0 0 0 0 0 -2.3820 -6.0366 0.4217 H 0 0 0 0 0 0 -3.8490 -4.4549 2.8638 C 0 0 0 0 0 0 -5.0556 -5.2056 2.8172 O 0 0 0 0 0 0 -5.6129 -4.8755 2.0993 H 0 0 0 0 0 0 -4.6198 -1.3808 4.9615 N 0 3 0 0 0 0 -4.4240 -0.7725 4.1798 H 0 0 0 0 0 0 -5.4504 -1.0611 5.4368 H 0 0 0 0 0 0 -3.8401 -1.3680 5.6010 H 0 0 0 0 0 0 -4.1675 -2.9839 3.1240 C 0 0 0 0 0 0 -2.9546 -2.2038 3.1094 O 0 0 0 0 0 0 -2.3663 2.0212 -1.1216 C 0 0 0 0 0 0 -2.2012 3.4789 -1.3244 N 0 3 0 0 0 0 -1.3124 3.6585 -1.7665 H 0 0 0 0 0 0 -2.9453 3.8232 -1.9133 H 0 0 0 0 0 0 -2.2342 3.9485 -0.4322 H 0 0 0 0 0 0 -3.7053 1.7368 -0.4505 C 0 0 0 0 0 0 -3.8878 0.2412 -0.2335 C 0 0 0 0 0 0 -5.1799 0.0378 0.4062 N 0 3 0 0 0 0 -5.1108 -0.7179 1.0709 H 0 0 0 0 0 0 -5.4555 0.8829 0.8844 H 0 0 0 0 0 0 -5.8688 -0.1920 -0.2939 H 0 0 0 0 0 0 -2.7569 -0.2967 0.6401 C 0 0 0 0 0 0 -2.9213 -1.7172 0.8172 O 0 0 0 0 0 0 -1.3917 -0.0172 -0.0035 C 0 0 0 0 0 0 -0.3464 -0.4419 0.8918 O 0 0 0 0 0 0 -1.2056 1.4697 -0.2953 C 0 0 0 0 0 0 0.0129 1.6658 -1.0007 O 0 0 0 0 0 0 0.2368 2.6066 -1.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -69.19329487 > <CHROM.1> -61.49114317,-173.43522413,-133.78346188,-73.49838146,65.87748578,-121.92856510 -68.67274254,-24.68960565,66.92197038,-68.91649263,-79.02641238,155.82456746 23.23374498,-149.92798495,-47.70108327,-67.35681522,-59.74154062,179.85657382 -143.29833790,-161.70610501,160.65413388,71.09901091,0.17330320,-0.75308921 2.39949947,0.00960520,0.50922420,2.48841712 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -33.9966 > <SCORE.INTER> -41.4399 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.21012 > <SCORE.INTER.REPUL> 1.49078 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -35.3794 > <SCORE.INTER.norm> -0.986665 > <SCORE.INTRA> 7.43296 > <SCORE.INTRA.DIHEDRAL> 13.2434 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.729683 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.29219 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.176975 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0103458 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.529722 > <SCORE.SYSTEM.VDW> -0.254515 > <SCORE.SYSTEM.norm> 0.000246329 > <SCORE.heavy> 42 > <SCORE.norm> -0.809443 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.5428 -4.1089 1.4788 O 0 0 0 0 0 0 2.2354 -4.7216 1.1972 H 0 0 0 0 0 0 2.1415 -2.9255 2.0109 C 0 0 0 0 0 0 2.1541 -1.7634 1.0189 C 0 0 0 0 0 0 0.9764 -1.7728 0.2174 O 0 0 0 0 0 0 2.1272 -0.3839 1.6574 C 0 0 0 0 0 0 3.4133 -0.1604 2.2399 O 0 0 0 0 0 0 1.7886 0.4396 0.4289 C 0 0 0 0 0 0 2.8750 0.4934 -0.5018 O 0 0 0 0 0 0 3.0198 -0.3851 -0.8797 H 0 0 0 0 0 0 0.6546 -0.4264 -0.1323 C 0 0 0 0 0 0 3.4913 0.8601 3.1938 C 0 0 0 0 0 0 4.0590 0.2892 4.5004 C 0 0 0 0 0 0 3.2692 -0.8967 4.9249 N 0 3 0 0 0 0 2.6670 -0.6420 5.6933 H 0 0 0 0 0 0 2.7080 -1.2220 4.1516 H 0 0 0 0 0 0 3.8966 -1.6312 5.2177 H 0 0 0 0 0 0 4.0995 1.3629 5.5926 C 0 0 0 0 0 0 5.1055 2.3190 5.2854 O 0 0 0 0 0 0 4.9917 3.0983 5.8464 H 0 0 0 0 0 0 2.7455 2.0666 5.7265 C 0 0 0 0 0 0 1.7741 1.1722 6.2542 O 0 0 0 0 0 0 0.9668 1.6612 6.4659 H 0 0 0 0 0 0 2.2954 2.5776 4.3608 C 0 0 0 0 0 0 2.2340 1.4808 3.4284 O 0 0 0 0 0 0 0.9314 3.2444 4.3904 C 0 0 0 0 0 0 0.6875 4.0574 3.1783 N 0 3 0 0 0 0 0.6563 3.4549 2.3698 H 0 0 0 0 0 0 -0.1927 4.5420 3.2699 H 0 0 0 0 0 0 1.4323 4.7293 3.0693 H 0 0 0 0 0 0 -5.2777 -2.2448 4.1863 C 0 0 0 0 0 0 -2.4449 -2.0747 1.8044 C 0 0 0 0 0 0 -2.0668 -3.5496 1.6913 C 0 0 0 0 0 0 -1.2749 -3.7834 0.4602 N 0 3 0 0 0 0 -1.2391 -4.7732 0.2658 H 0 0 0 0 0 0 -1.7081 -3.3042 -0.3144 H 0 0 0 0 0 0 -0.3377 -3.4321 0.5913 H 0 0 0 0 0 0 -3.3216 -4.4117 1.6551 C 0 0 0 0 0 0 -2.9564 -5.7830 1.6284 O 0 0 0 0 0 0 -2.5133 -6.0151 2.4563 H 0 0 0 0 0 0 -4.1777 -4.1199 2.8855 C 0 0 0 0 0 0 -5.3841 -4.8699 2.8244 O 0 0 0 0 0 0 -5.2115 -5.7807 3.0999 H 0 0 0 0 0 0 -4.3833 -2.0845 5.3557 N 0 3 0 0 0 0 -3.4856 -1.7398 5.0480 H 0 0 0 0 0 0 -4.7918 -1.4278 6.0037 H 0 0 0 0 0 0 -4.2628 -2.9762 5.8112 H 0 0 0 0 0 0 -4.5010 -2.6280 2.9387 C 0 0 0 0 0 0 -3.2828 -1.8562 2.9363 O 0 0 0 0 0 0 -2.8969 2.0369 -1.4916 C 0 0 0 0 0 0 -2.8650 3.4934 -1.7580 N 0 3 0 0 0 0 -1.9358 3.7629 -2.0437 H 0 0 0 0 0 0 -3.5205 3.7156 -2.4928 H 0 0 0 0 0 0 -3.1178 3.9943 -0.9195 H 0 0 0 0 0 0 -4.1757 1.6714 -0.7465 C 0 0 0 0 0 0 -4.2211 0.1763 -0.4637 C 0 0 0 0 0 0 -5.4615 -0.1061 0.2447 N 0 3 0 0 0 0 -5.7009 0.6797 0.8302 H 0 0 0 0 0 0 -6.2015 -0.2664 -0.4230 H 0 0 0 0 0 0 -5.3418 -0.9279 0.8172 H 0 0 0 0 0 0 -3.0109 -0.2286 0.3747 C 0 0 0 0 0 0 -3.0464 -1.6491 0.6140 O 0 0 0 0 0 0 -1.7043 0.1353 -0.3440 C 0 0 0 0 0 0 -0.5879 -0.1631 0.5157 O 0 0 0 0 0 0 -1.6580 1.6188 -0.7014 C 0 0 0 0 0 0 -0.4932 1.8851 -1.4714 O 0 0 0 0 0 0 -0.5497 1.4161 -2.3153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -51.83620468 > <CHROM.1> 100.39695500,35.61458169,-162.28034708,124.19045364,67.37489029,-117.61836387 -104.33746954,166.45006277,171.02720854,163.73699652,64.64418856,80.93912716 32.30309341,-158.15862686,-165.14310896,65.11169676,79.35047107,166.40347919 -33.04935463,-151.03590894,154.57385403,-57.52380014,-0.49744420,-0.50741659 1.97185460,-0.18566498,0.52974751,2.52125765 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -33.0976 > <SCORE.INTER> -43.5939 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.33721 > <SCORE.INTER.REPUL> 1.65973 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -37.946 > <SCORE.INTER.norm> -1.03795 > <SCORE.INTRA> 10.3431 > <SCORE.INTRA.DIHEDRAL> 22.2286 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.12528 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.00651704 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.02215 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.246264 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.153163 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.447775 > <SCORE.SYSTEM.VDW> -0.070725 > <SCORE.SYSTEM.norm> 0.00364673 > <SCORE.heavy> 42 > <SCORE.norm> -0.788039 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.7522 -2.8339 3.1281 O 0 0 0 0 0 0 3.0299 -2.9082 4.0510 H 0 0 0 0 0 0 2.6626 -1.4540 2.7677 C 0 0 0 0 0 0 2.3240 -1.2416 1.2929 C 0 0 0 0 0 0 0.9851 -1.6451 1.0205 O 0 0 0 0 0 0 2.3474 0.2092 0.8391 C 0 0 0 0 0 0 3.7167 0.6162 0.7881 O 0 0 0 0 0 0 1.6381 0.0526 -0.4930 C 0 0 0 0 0 0 2.4412 -0.6397 -1.4547 O 0 0 0 0 0 0 3.3042 -0.2086 -1.5246 H 0 0 0 0 0 0 0.4740 -0.8360 -0.0391 C 0 0 0 0 0 0 4.1097 1.5830 1.7199 C 0 0 0 0 0 0 5.5753 1.9622 1.4682 C 0 0 0 0 0 0 6.4224 0.7405 1.4483 N 0 3 0 0 0 0 5.9562 0.0167 0.9224 H 0 0 0 0 0 0 7.3091 0.9525 1.0151 H 0 0 0 0 0 0 6.5771 0.4234 2.3939 H 0 0 0 0 0 0 6.0640 2.9729 2.5108 C 0 0 0 0 0 0 5.4429 4.2312 2.2840 O 0 0 0 0 0 0 4.4919 4.1542 2.4405 H 0 0 0 0 0 0 5.7525 2.4950 3.9324 C 0 0 0 0 0 0 6.5445 1.3592 4.2563 O 0 0 0 0 0 0 7.4604 1.6350 4.3996 H 0 0 0 0 0 0 4.2711 2.1456 4.0435 C 0 0 0 0 0 0 3.9331 1.1469 3.0614 O 0 0 0 0 0 0 3.8829 1.6092 5.4101 C 0 0 0 0 0 0 3.6594 2.6976 6.3875 N 0 3 0 0 0 0 4.4604 3.3106 6.3972 H 0 0 0 0 0 0 2.8385 3.2220 6.1249 H 0 0 0 0 0 0 3.5268 2.3018 7.3061 H 0 0 0 0 0 0 -5.2739 -2.2678 4.2748 C 0 0 0 0 0 0 -2.3148 -2.1515 2.0484 C 0 0 0 0 0 0 -1.8951 -3.6194 2.0401 C 0 0 0 0 0 0 -1.0287 -3.8989 0.8702 N 0 3 0 0 0 0 -1.5484 -3.7372 0.0201 H 0 0 0 0 0 0 -0.2251 -3.2899 0.8938 H 0 0 0 0 0 0 -0.7230 -4.8605 0.9000 H 0 0 0 0 0 0 -3.1244 -4.5164 1.9830 C 0 0 0 0 0 0 -2.7250 -5.8765 2.0543 O 0 0 0 0 0 0 -2.2296 -6.1095 1.2569 H 0 0 0 0 0 0 -4.0562 -4.1809 3.1454 C 0 0 0 0 0 0 -5.2385 -4.9660 3.0598 O 0 0 0 0 0 0 -5.0132 -5.9003 3.1656 H 0 0 0 0 0 0 -4.4664 -2.1191 5.5072 N 0 3 0 0 0 0 -3.5293 -1.8334 5.2630 H 0 0 0 0 0 0 -4.8867 -1.4209 6.1022 H 0 0 0 0 0 0 -4.4326 -3.0010 5.9952 H 0 0 0 0 0 0 -4.4182 -2.6977 3.0960 C 0 0 0 0 0 0 -3.2210 -1.8940 3.1177 O 0 0 0 0 0 0 -3.2160 1.8417 -1.3376 C 0 0 0 0 0 0 -3.3525 3.2896 -1.6177 N 0 3 0 0 0 0 -2.4369 3.6988 -1.7275 H 0 0 0 0 0 0 -3.8830 3.4196 -2.4665 H 0 0 0 0 0 0 -3.8311 3.7369 -0.8505 H 0 0 0 0 0 0 -4.4049 1.3555 -0.5165 C 0 0 0 0 0 0 -4.2768 -0.1319 -0.2190 C 0 0 0 0 0 0 -5.4384 -0.5320 0.5625 N 0 3 0 0 0 0 -6.2731 -0.4154 0.0082 H 0 0 0 0 0 0 -5.3456 -1.5003 0.8320 H 0 0 0 0 0 0 -5.5009 0.0424 1.3894 H 0 0 0 0 0 0 -2.9851 -0.3961 0.5512 C 0 0 0 0 0 0 -2.8575 -1.8089 0.8041 O 0 0 0 0 0 0 -1.7669 0.0919 -0.2451 C 0 0 0 0 0 0 -0.5783 -0.0759 0.5509 O 0 0 0 0 0 0 -1.8971 1.5668 -0.6171 C 0 0 0 0 0 0 -0.8124 1.9421 -1.4556 O 0 0 0 0 0 0 -0.8237 1.4035 -2.2588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 175.85064711 > <CHROM.1> 175.94129697,69.26703280,-112.92426720,-176.55126839,-52.98454532,-139.32033024 43.01258536,65.50968348,72.90290324,81.84173205,-52.41292473,76.58812821 30.84906997,-165.03786825,-62.63869573,-66.61013580,64.28658605,151.93848235 64.09530982,-142.49585136,124.91723359,-62.32083483,0.15380335,-0.39521671 1.73750366,-0.22666708,0.37945681,2.37474137 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -32.2652 > <SCORE.INTER> -37.8103 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.25107 > <SCORE.INTER.REPUL> 0.0652486 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -34.6829 > <SCORE.INTER.norm> -0.900245 > <SCORE.INTRA> 5.66406 > <SCORE.INTRA.DIHEDRAL> 11.9093 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.249425 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.557447 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.134859 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.118983 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.217536 > <SCORE.SYSTEM.VDW> -0.227751 > <SCORE.SYSTEM.norm> -0.00283293 > <SCORE.heavy> 42 > <SCORE.norm> -0.768219 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -1.1919 -6.1625 1.7590 O 0 0 0 0 0 0 -0.3953 -6.2531 2.2991 H 0 0 0 0 0 0 -1.2167 -4.8645 1.1616 C 0 0 0 0 0 0 -1.6336 -3.7648 2.1370 C 0 0 0 0 0 0 -1.1090 -2.5046 1.7292 O 0 0 0 0 0 0 -3.1311 -3.5109 2.2047 C 0 0 0 0 0 0 -3.7189 -4.6179 2.8919 O 0 0 0 0 0 0 -3.1139 -2.1868 2.9451 C 0 0 0 0 0 0 -2.7109 -2.3363 4.3105 O 0 0 0 0 0 0 -2.9531 -3.2188 4.6236 H 0 0 0 0 0 0 -2.0138 -1.4809 2.1438 C 0 0 0 0 0 0 -5.0890 -4.5233 3.1587 C 0 0 0 0 0 0 -5.4652 -5.5430 4.2422 C 0 0 0 0 0 0 -5.0030 -6.9001 3.8483 N 0 3 0 0 0 0 -5.5183 -7.2086 3.0376 H 0 0 0 0 0 0 -4.0181 -6.8700 3.6292 H 0 0 0 0 0 0 -5.1585 -7.5427 4.6110 H 0 0 0 0 0 0 -6.9722 -5.5159 4.5169 C 0 0 0 0 0 0 -7.3141 -4.3096 5.1866 O 0 0 0 0 0 0 -8.2760 -4.2418 5.2578 H 0 0 0 0 0 0 -7.7734 -5.6263 3.2160 C 0 0 0 0 0 0 -7.6192 -6.9213 2.6493 O 0 0 0 0 0 0 -8.1024 -6.9668 1.8126 H 0 0 0 0 0 0 -7.2967 -4.5654 2.2280 C 0 0 0 0 0 0 -5.8830 -4.7189 1.9958 O 0 0 0 0 0 0 -8.0027 -4.6367 0.8855 C 0 0 0 0 0 0 -8.6371 -3.3490 0.5259 N 0 3 0 0 0 0 -9.3556 -3.1287 1.1989 H 0 0 0 0 0 0 -7.9406 -2.6191 0.5274 H 0 0 0 0 0 0 -9.0470 -3.4218 -0.3931 H 0 0 0 0 0 0 3.8000 1.5775 2.4520 C 0 0 0 0 0 0 1.5006 -0.3418 0.2712 C 0 0 0 0 0 0 1.9421 -1.7733 0.5660 C 0 0 0 0 0 0 0.8797 -2.7293 0.1724 N 0 3 0 0 0 0 0.3536 -2.3486 -0.6004 H 0 0 0 0 0 0 1.2997 -3.6033 -0.1051 H 0 0 0 0 0 0 0.2619 -2.8867 0.9550 H 0 0 0 0 0 0 2.2414 -1.9350 2.0503 C 0 0 0 0 0 0 2.7244 -3.2464 2.2985 O 0 0 0 0 0 0 2.0415 -3.8910 2.0667 H 0 0 0 0 0 0 3.2820 -0.9022 2.4773 C 0 0 0 0 0 0 3.5160 -1.0009 3.8762 O 0 0 0 0 0 0 2.6725 -0.9626 4.3474 H 0 0 0 0 0 0 5.1004 1.3016 1.7994 N 0 3 0 0 0 0 5.7631 2.0200 2.0525 H 0 0 0 0 0 0 5.4451 0.4034 2.1037 H 0 0 0 0 0 0 4.9788 1.2938 0.7983 H 0 0 0 0 0 0 2.7781 0.4990 2.1370 C 0 0 0 0 0 0 2.4770 0.5896 0.7295 O 0 0 0 0 0 0 -2.7617 2.4766 -0.6857 C 0 0 0 0 0 0 -3.7832 3.0498 -1.5920 N 0 3 0 0 0 0 -3.5697 4.0197 -1.7690 H 0 0 0 0 0 0 -3.7833 2.5409 -2.4637 H 0 0 0 0 0 0 -4.6928 2.9787 -1.1614 H 0 0 0 0 0 0 -1.4086 2.4333 -1.3867 C 0 0 0 0 0 0 -0.3484 1.8439 -0.4671 C 0 0 0 0 0 0 0.9142 1.8320 -1.1921 N 0 3 0 0 0 0 1.6727 1.6812 -0.5443 H 0 0 0 0 0 0 0.9028 1.0896 -1.8760 H 0 0 0 0 0 0 1.0417 2.7170 -1.6591 H 0 0 0 0 0 0 -0.7513 0.4308 -0.0520 C 0 0 0 0 0 0 0.2429 -0.1091 0.8404 O 0 0 0 0 0 0 -2.1167 0.4378 0.6493 C 0 0 0 0 0 0 -2.5141 -0.9173 0.9333 O 0 0 0 0 0 0 -3.1895 1.0848 -0.2232 C 0 0 0 0 0 0 -4.4029 1.1819 0.5108 O 0 0 0 0 0 0 -5.1017 1.5232 -0.0642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -63.82784920 > <CHROM.1> -77.02395628,154.71756389,174.84414258,-162.81857753,-28.51777487,-112.23938127 -66.48956677,172.79516218,-177.88564242,124.34879150,-63.27474413,54.15335207 -178.22461121,-128.18471588,29.78558846,-62.25910473,-52.08825376,-66.35981926 165.11796308,-66.66692167,85.08139192,62.50338390,-2.02159559,-1.98633275 1.66611565,-2.54913949,-0.13572371,-0.52767494 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -32.2056 > <SCORE.INTER> -41.7482 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.25917 > <SCORE.INTER.REPUL> 0.635229 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.2431 > <SCORE.INTER.norm> -0.994004 > <SCORE.INTRA> 8.82268 > <SCORE.INTRA.DIHEDRAL> 11.756 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.975758 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0411636 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.05647 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.210064 > <SCORE.RESTR> 0.817919 > <SCORE.RESTR.CAVITY> 0.817919 > <SCORE.RESTR.norm> 0.0194743 > <SCORE.SYSTEM> -0.0979938 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.205447 > <SCORE.SYSTEM.VDW> -0.200717 > <SCORE.SYSTEM.norm> -0.00233319 > <SCORE.heavy> 42 > <SCORE.norm> -0.766799 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.0508 -1.9820 0.8154 O 0 0 0 0 0 0 3.5858 -1.2805 1.2106 H 0 0 0 0 0 0 3.1006 -1.8735 -0.6087 C 0 0 0 0 0 0 2.5537 -0.5442 -1.1269 C 0 0 0 0 0 0 1.1828 -0.6719 -1.4927 O 0 0 0 0 0 0 2.5351 0.5775 -0.1007 C 0 0 0 0 0 0 3.8889 0.9874 0.1051 O 0 0 0 0 0 0 1.6363 1.5552 -0.8342 C 0 0 0 0 0 0 2.2784 2.1244 -1.9799 O 0 0 0 0 0 0 2.4451 1.4316 -2.6339 H 0 0 0 0 0 0 0.5361 0.5821 -1.2743 C 0 0 0 0 0 0 4.2639 1.2409 1.4289 C 0 0 0 0 0 0 5.7948 1.2190 1.5343 C 0 0 0 0 0 0 6.3270 -0.0501 0.9718 N 0 3 0 0 0 0 7.3348 -0.0099 0.9460 H 0 0 0 0 0 0 6.0362 -0.8235 1.5516 H 0 0 0 0 0 0 5.9710 -0.1785 0.0362 H 0 0 0 0 0 0 6.2448 1.4284 2.9838 C 0 0 0 0 0 0 5.9916 2.7718 3.3733 O 0 0 0 0 0 0 5.0509 2.9672 3.2644 H 0 0 0 0 0 0 5.5155 0.4722 3.9326 C 0 0 0 0 0 0 5.9358 -0.8668 3.7036 O 0 0 0 0 0 0 6.8196 -0.9954 4.0750 H 0 0 0 0 0 0 4.0088 0.5885 3.7205 C 0 0 0 0 0 0 3.6902 0.3147 2.3422 O 0 0 0 0 0 0 3.2064 -0.3672 4.5858 C 0 0 0 0 0 0 2.7582 -1.5558 3.8267 N 0 3 0 0 0 0 1.7608 -1.5070 3.6835 H 0 0 0 0 0 0 3.2249 -1.5793 2.9325 H 0 0 0 0 0 0 2.9836 -2.3907 4.3465 H 0 0 0 0 0 0 -4.0845 -3.6368 4.0534 C 0 0 0 0 0 0 -1.6458 -1.7703 1.9807 C 0 0 0 0 0 0 -0.5982 -2.8490 1.7163 C 0 0 0 0 0 0 0.2304 -2.4830 0.5429 N 0 3 0 0 0 0 0.3031 -1.4780 0.4823 H 0 0 0 0 0 0 1.1516 -2.8810 0.6444 H 0 0 0 0 0 0 -0.1997 -2.8405 -0.2974 H 0 0 0 0 0 0 -1.2769 -4.1873 1.4567 C 0 0 0 0 0 0 -0.2923 -5.1959 1.2895 O 0 0 0 0 0 0 0.2390 -5.2646 2.0948 H 0 0 0 0 0 0 -2.1897 -4.5336 2.6309 C 0 0 0 0 0 0 -2.8800 -5.7479 2.3653 O 0 0 0 0 0 0 -2.2434 -6.4336 2.1211 H 0 0 0 0 0 0 -3.3684 -3.3469 5.3168 N 0 3 0 0 0 0 -3.9712 -3.5526 6.1002 H 0 0 0 0 0 0 -2.5387 -3.9184 5.3715 H 0 0 0 0 0 0 -3.1081 -2.3728 5.3395 H 0 0 0 0 0 0 -3.1966 -3.4047 2.8433 C 0 0 0 0 0 0 -2.5053 -2.1561 3.0500 O 0 0 0 0 0 0 -3.6372 2.0043 -1.2195 C 0 0 0 0 0 0 -3.9562 3.4258 -1.4859 N 0 3 0 0 0 0 -3.5201 3.7123 -2.3493 H 0 0 0 0 0 0 -4.9566 3.5378 -1.5610 H 0 0 0 0 0 0 -3.6102 3.9957 -0.7288 H 0 0 0 0 0 0 -4.4610 1.4974 -0.0411 C 0 0 0 0 0 0 -4.1416 0.0369 0.2459 C 0 0 0 0 0 0 -4.9582 -0.3846 1.3753 N 0 3 0 0 0 0 -4.7310 0.1762 2.1825 H 0 0 0 0 0 0 -5.9345 -0.2668 1.1474 H 0 0 0 0 0 0 -4.7754 -1.3556 1.5781 H 0 0 0 0 0 0 -2.6555 -0.1153 0.5615 C 0 0 0 0 0 0 -2.3561 -1.5038 0.8041 O 0 0 0 0 0 0 -1.7963 0.3961 -0.6031 C 0 0 0 0 0 0 -0.4057 0.3357 -0.2325 O 0 0 0 0 0 0 -2.1407 1.8401 -0.9592 C 0 0 0 0 0 0 -1.4134 2.2297 -2.1167 O 0 0 0 0 0 0 -1.6977 1.6961 -2.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 45.95191933 > <CHROM.1> -60.66608022,-95.14532978,-138.12212072,161.87949544,65.44916927,-111.68695169 173.41417130,57.53443374,74.92081057,-100.94479844,-109.12994880,76.80436846 -177.34472397,-139.80493179,30.87512227,60.58478798,52.44962690,-171.21060966 -60.83666329,-129.65915086,170.72736069,-57.85919164,0.51404926,-0.58912145 1.18814648,-0.14754940,0.22569859,2.44608994 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -31.7654 > <SCORE.INTER> -34.1374 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.67419 > <SCORE.INTER.REPUL> 0.961978 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -34.0551 > <SCORE.INTER.norm> -0.812796 > <SCORE.INTRA> 1.99763 > <SCORE.INTRA.DIHEDRAL> 19.6041 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -2.94794 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.21857 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0475627 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.374352 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.03167 > <SCORE.SYSTEM.POLAR> -0.0568771 > <SCORE.SYSTEM.VDW> 0.0518996 > <SCORE.SYSTEM.norm> 0.00891314 > <SCORE.heavy> 42 > <SCORE.norm> -0.75632 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.7521 -3.8955 3.3097 O 0 0 0 0 0 0 2.6287 -3.1356 3.8944 H 0 0 0 0 0 0 1.8378 -3.8073 2.2150 C 0 0 0 0 0 0 2.0498 -2.5605 1.3575 C 0 0 0 0 0 0 0.9641 -2.3812 0.4526 O 0 0 0 0 0 0 2.0732 -1.2532 2.1334 C 0 0 0 0 0 0 3.3067 -1.2093 2.8543 O 0 0 0 0 0 0 1.9330 -0.2860 0.9729 C 0 0 0 0 0 0 3.1099 -0.2442 0.1591 O 0 0 0 0 0 0 3.8565 0.0703 0.6875 H 0 0 0 0 0 0 0.7941 -0.9829 0.2192 C 0 0 0 0 0 0 3.6775 0.0372 3.3701 C 0 0 0 0 0 0 4.8584 -0.1446 4.3333 C 0 0 0 0 0 0 4.5262 -1.1663 5.3609 N 0 3 0 0 0 0 5.3375 -1.3431 5.9339 H 0 0 0 0 0 0 3.7724 -0.8280 5.9408 H 0 0 0 0 0 0 4.2426 -2.0213 4.9055 H 0 0 0 0 0 0 5.2532 1.1916 4.9705 C 0 0 0 0 0 0 5.8606 2.0260 3.9931 O 0 0 0 0 0 0 5.2732 2.1082 3.2294 H 0 0 0 0 0 0 4.0337 1.9018 5.5662 C 0 0 0 0 0 0 3.5503 1.1884 6.6974 O 0 0 0 0 0 0 4.1773 1.2796 7.4282 H 0 0 0 0 0 0 2.9365 2.0098 4.5110 C 0 0 0 0 0 0 2.6006 0.6961 4.0238 O 0 0 0 0 0 0 1.6649 2.6554 5.0328 C 0 0 0 0 0 0 0.9892 3.4638 3.9937 N 0 3 0 0 0 0 0.8697 2.9081 3.1603 H 0 0 0 0 0 0 0.0860 3.7595 4.3323 H 0 0 0 0 0 0 1.5511 4.2742 3.7807 H 0 0 0 0 0 0 -6.8995 -2.7880 2.5420 C 0 0 0 0 0 0 -3.2892 -2.0291 2.1996 C 0 0 0 0 0 0 -2.6715 -3.3884 2.5185 C 0 0 0 0 0 0 -1.2838 -3.4555 2.0015 N 0 3 0 0 0 0 -0.6551 -3.6940 2.7543 H 0 0 0 0 0 0 -1.2271 -4.1587 1.2808 H 0 0 0 0 0 0 -1.0241 -2.5587 1.6175 H 0 0 0 0 0 0 -3.4985 -4.5014 1.8891 C 0 0 0 0 0 0 -2.9591 -5.7617 2.2570 O 0 0 0 0 0 0 -2.9592 -5.8437 3.2207 H 0 0 0 0 0 0 -4.9466 -4.3916 2.3613 C 0 0 0 0 0 0 -5.7398 -5.3849 1.7243 O 0 0 0 0 0 0 -6.6372 -5.3599 2.0836 H 0 0 0 0 0 0 -7.3855 -1.4216 2.2423 N 0 3 0 0 0 0 -6.8506 -0.7500 2.7734 H 0 0 0 0 0 0 -7.2766 -1.2349 1.2568 H 0 0 0 0 0 0 -8.3598 -1.3492 2.4929 H 0 0 0 0 0 0 -5.4887 -3.0043 2.0227 C 0 0 0 0 0 0 -4.6527 -1.9877 2.6120 O 0 0 0 0 0 0 -2.3334 1.7054 -1.4947 C 0 0 0 0 0 0 -2.0646 3.1170 -1.8531 N 0 3 0 0 0 0 -1.1684 3.1829 -2.3117 H 0 0 0 0 0 0 -2.7862 3.4494 -2.4757 H 0 0 0 0 0 0 -2.0567 3.6808 -1.0165 H 0 0 0 0 0 0 -3.6843 1.5931 -0.7970 C 0 0 0 0 0 0 -3.9731 0.1467 -0.4205 C 0 0 0 0 0 0 -5.2716 0.1079 0.2372 N 0 3 0 0 0 0 -5.5042 1.0289 0.5769 H 0 0 0 0 0 0 -5.9738 -0.1953 -0.4215 H 0 0 0 0 0 0 -5.2366 -0.5373 1.0118 H 0 0 0 0 0 0 -2.8775 -0.3754 0.5060 C 0 0 0 0 0 0 -3.1432 -1.7529 0.8349 O 0 0 0 0 0 0 -1.5006 -0.2670 -0.1638 C 0 0 0 0 0 0 -0.4820 -0.6683 0.7722 O 0 0 0 0 0 0 -1.2094 1.1625 -0.6138 C 0 0 0 0 0 0 0.0145 1.1924 -1.3359 O 0 0 0 0 0 0 0.2518 2.1093 -1.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -173.33232656 > <CHROM.1> 61.45026591,-168.50847713,164.91702001,168.95408095,-62.15461069,-113.73534841 174.59243077,53.92113078,70.55212993,145.81841412,51.60138119,178.05679597 -67.19504771,-143.04876827,124.63763718,58.67761608,175.14402050,179.84729159 -20.16011006,-121.19181423,163.15429141,64.38514088,-0.39250225,-0.83077551 2.05326426,-0.13943854,0.42040204,2.67072379 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -31.7431 > <SCORE.INTER> -39.2156 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.22754 > <SCORE.INTER.REPUL> 1.67964 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -37.4402 > <SCORE.INTER.norm> -0.933705 > <SCORE.INTRA> 7.61194 > <SCORE.INTRA.DIHEDRAL> 11.535 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.353454 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.112344 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.48447 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.181237 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.139379 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.345067 > <SCORE.SYSTEM.VDW> -0.311913 > <SCORE.SYSTEM.norm> -0.00331855 > <SCORE.heavy> 42 > <SCORE.norm> -0.755787 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.4137 -1.1463 0.1989 O 0 0 0 0 0 0 3.9594 -1.9284 0.3570 H 0 0 0 0 0 0 3.7513 -0.1310 1.1462 C 0 0 0 0 0 0 3.0734 1.2072 0.8560 C 0 0 0 0 0 0 2.0026 1.0393 -0.0685 O 0 0 0 0 0 0 2.3967 1.8492 2.0566 C 0 0 0 0 0 0 3.4298 2.3336 2.9177 O 0 0 0 0 0 0 1.5730 2.8974 1.3322 C 0 0 0 0 0 0 2.3871 3.9363 0.7781 O 0 0 0 0 0 0 3.0406 3.5493 0.1792 H 0 0 0 0 0 0 1.0027 2.0190 0.2124 C 0 0 0 0 0 0 4.2747 1.3673 3.4741 C 0 0 0 0 0 0 3.4296 0.3230 4.2162 C 0 0 0 0 0 0 2.5294 0.9940 5.1907 N 0 3 0 0 0 0 2.9778 1.0290 6.0938 H 0 0 0 0 0 0 2.3328 1.9328 4.8764 H 0 0 0 0 0 0 1.6663 0.4757 5.2630 H 0 0 0 0 0 0 4.3237 -0.7190 4.8961 C 0 0 0 0 0 0 4.9265 -1.5472 3.9105 O 0 0 0 0 0 0 5.5604 -2.1425 4.3334 H 0 0 0 0 0 0 5.4124 -0.0478 5.7390 C 0 0 0 0 0 0 4.8357 0.5991 6.8664 O 0 0 0 0 0 0 5.5084 1.1336 7.3106 H 0 0 0 0 0 0 6.1686 0.9674 4.8866 C 0 0 0 0 0 0 5.2445 1.9321 4.3469 O 0 0 0 0 0 0 7.2357 1.7222 5.6597 C 0 0 0 0 0 0 8.2637 0.8132 6.2133 N 0 3 0 0 0 0 9.0482 1.3543 6.5441 H 0 0 0 0 0 0 7.8707 0.2885 6.9803 H 0 0 0 0 0 0 8.5725 0.1774 5.4933 H 0 0 0 0 0 0 -3.6203 -2.4469 3.7135 C 0 0 0 0 0 0 -0.8177 -1.5070 1.4799 C 0 0 0 0 0 0 -0.0514 -2.8250 1.3989 C 0 0 0 0 0 0 0.8372 -2.8299 0.2124 N 0 3 0 0 0 0 0.3271 -2.4950 -0.5917 H 0 0 0 0 0 0 1.6288 -2.2286 0.3826 H 0 0 0 0 0 0 1.1605 -3.7702 0.0381 H 0 0 0 0 0 0 -1.0244 -3.9928 1.3051 C 0 0 0 0 0 0 -0.3029 -5.2150 1.3088 O 0 0 0 0 0 0 0.1960 -5.2976 0.4842 H 0 0 0 0 0 0 -1.9903 -3.9493 2.4871 C 0 0 0 0 0 0 -2.9455 -4.9959 2.3700 O 0 0 0 0 0 0 -2.5397 -5.8334 2.6324 H 0 0 0 0 0 0 -4.6854 -3.4758 3.7204 N 0 3 0 0 0 0 -5.0119 -3.6159 4.6654 H 0 0 0 0 0 0 -5.4526 -3.1690 3.1413 H 0 0 0 0 0 0 -4.3173 -4.3427 3.3598 H 0 0 0 0 0 0 -2.7053 -2.5997 2.5110 C 0 0 0 0 0 0 -1.7412 -1.5286 2.5651 O 0 0 0 0 0 0 -3.1201 2.2728 -1.4242 C 0 0 0 0 0 0 -3.8396 3.5626 -1.5346 N 0 3 0 0 0 0 -3.6206 4.1394 -0.7364 H 0 0 0 0 0 0 -3.5547 4.0356 -2.3796 H 0 0 0 0 0 0 -4.8335 3.3919 -1.5639 H 0 0 0 0 0 0 -4.0618 1.1940 -0.9013 C 0 0 0 0 0 0 -3.3347 -0.1379 -0.7804 C 0 0 0 0 0 0 -4.2850 -1.1210 -0.2800 N 0 3 0 0 0 0 -3.7976 -1.9744 -0.0523 H 0 0 0 0 0 0 -4.7380 -0.7608 0.5471 H 0 0 0 0 0 0 -4.9785 -1.3085 -0.9882 H 0 0 0 0 0 0 -2.1479 0.0050 0.1695 C 0 0 0 0 0 0 -1.4487 -1.2520 0.2564 O 0 0 0 0 0 0 -1.1834 1.0925 -0.3237 C 0 0 0 0 0 0 -0.1334 1.2741 0.6454 O 0 0 0 0 0 0 -1.8990 2.4268 -0.5191 C 0 0 0 0 0 0 -1.0005 3.3674 -1.0922 O 0 0 0 0 0 0 -0.7632 3.0843 -1.9860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 56.14625028 > <CHROM.1> 172.26027127,15.38989462,-63.83659373,-55.22065681,57.14666641,-101.78411058 -93.23940877,174.11468848,-171.07729938,60.43539505,168.00659290,-60.90538691 155.75945541,-176.58625178,-46.09606824,-68.64451415,77.39215133,99.96627463 -171.12797130,-149.53960140,166.21485293,-56.37252264,0.82654845,-0.07935116 1.96788709,-0.04788085,-0.49667958,-0.51669706 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -31.7114 > <SCORE.INTER> -36.4635 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.95667 > <SCORE.INTER.REPUL> 1.25209 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -30.0713 > <SCORE.INTER.norm> -0.868178 > <SCORE.INTRA> 4.65728 > <SCORE.INTRA.DIHEDRAL> 3.0319 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.24935 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.38911 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.110888 > <SCORE.RESTR> 0.0499326 > <SCORE.RESTR.CAVITY> 0.0499326 > <SCORE.RESTR.norm> 0.00118887 > <SCORE.SYSTEM> 0.0448849 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.206386 > <SCORE.SYSTEM.POLAR> -0.0168352 > <SCORE.SYSTEM.VDW> -0.00106833 > <SCORE.SYSTEM.norm> 0.00106869 > <SCORE.heavy> 42 > <SCORE.norm> -0.755033 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.2645 -2.9117 0.3427 O 0 0 0 0 0 0 0.5703 -2.5835 -0.2445 H 0 0 0 0 0 0 2.4949 -2.2505 0.0411 C 0 0 0 0 0 0 2.3171 -0.7625 -0.2572 C 0 0 0 0 0 0 1.0156 -0.5050 -0.7764 O 0 0 0 0 0 0 2.3883 0.1421 0.9627 C 0 0 0 0 0 0 3.7549 0.1861 1.3796 O 0 0 0 0 0 0 1.8268 1.4114 0.3499 C 0 0 0 0 0 0 2.7293 2.0022 -0.5912 O 0 0 0 0 0 0 2.3667 2.8435 -0.9014 H 0 0 0 0 0 0 0.6211 0.8090 -0.3810 C 0 0 0 0 0 0 4.0699 1.1244 2.3683 C 0 0 0 0 0 0 5.4142 0.7528 3.0088 C 0 0 0 0 0 0 5.3826 -0.6569 3.4801 N 0 3 0 0 0 0 4.7613 -0.7330 4.2714 H 0 0 0 0 0 0 5.0532 -1.2536 2.7356 H 0 0 0 0 0 0 6.3119 -0.9410 3.7528 H 0 0 0 0 0 0 5.7640 1.7212 4.1433 C 0 0 0 0 0 0 6.0943 2.9930 3.6010 O 0 0 0 0 0 0 5.2979 3.4067 3.2412 H 0 0 0 0 0 0 4.5968 1.8684 5.1242 C 0 0 0 0 0 0 4.4014 0.6580 5.8446 O 0 0 0 0 0 0 3.7130 0.7873 6.5117 H 0 0 0 0 0 0 3.3265 2.2303 4.3599 C 0 0 0 0 0 0 3.0581 1.2264 3.3618 O 0 0 0 0 0 0 2.1025 2.3436 5.2515 C 0 0 0 0 0 0 1.0610 3.2077 4.6529 N 0 3 0 0 0 0 0.3548 3.4111 5.3438 H 0 0 0 0 0 0 1.4799 4.0697 4.3373 H 0 0 0 0 0 0 0.6391 2.7317 3.8698 H 0 0 0 0 0 0 -6.1504 -3.2484 2.2517 C 0 0 0 0 0 0 -2.8199 -1.6521 2.5459 C 0 0 0 0 0 0 -1.9576 -2.8439 2.9547 C 0 0 0 0 0 0 -0.5280 -2.5595 2.6850 N 0 3 0 0 0 0 0.0461 -3.0681 3.3412 H 0 0 0 0 0 0 -0.2994 -2.8467 1.7455 H 0 0 0 0 0 0 -0.3572 -1.5697 2.7850 H 0 0 0 0 0 0 -2.3792 -4.0864 2.1817 C 0 0 0 0 0 0 -1.6237 -5.2027 2.6261 O 0 0 0 0 0 0 -1.8023 -5.9616 2.0536 H 0 0 0 0 0 0 -3.8694 -4.3411 2.3972 C 0 0 0 0 0 0 -4.2859 -5.4590 1.6237 O 0 0 0 0 0 0 -4.0297 -5.3258 0.7009 H 0 0 0 0 0 0 -6.4521 -3.1593 3.6987 N 0 3 0 0 0 0 -5.9549 -3.8868 4.1916 H 0 0 0 0 0 0 -6.1622 -2.2580 4.0475 H 0 0 0 0 0 0 -7.4438 -3.2729 3.8428 H 0 0 0 0 0 0 -4.6627 -3.1035 1.9823 C 0 0 0 0 0 0 -4.2029 -1.9506 2.7165 O 0 0 0 0 0 0 -3.5520 2.1000 -1.1242 C 0 0 0 0 0 0 -3.8744 3.4964 -1.4977 N 0 3 0 0 0 0 -4.8744 3.5997 -1.5823 H 0 0 0 0 0 0 -3.5307 4.1233 -0.7852 H 0 0 0 0 0 0 -3.4374 3.7181 -2.3796 H 0 0 0 0 0 0 -4.5551 1.5911 -0.0952 C 0 0 0 0 0 0 -4.2345 0.1564 0.3002 C 0 0 0 0 0 0 -5.2252 -0.2684 1.2790 N 0 3 0 0 0 0 -5.8905 0.4750 1.4287 H 0 0 0 0 0 0 -5.7065 -1.0874 0.9374 H 0 0 0 0 0 0 -4.7648 -0.4880 2.1493 H 0 0 0 0 0 0 -2.8257 0.0832 0.8842 C 0 0 0 0 0 0 -2.5196 -1.2818 1.2295 O 0 0 0 0 0 0 -1.7904 0.5988 -0.1251 C 0 0 0 0 0 0 -0.4891 0.6145 0.4923 O 0 0 0 0 0 0 -2.1224 2.0138 -0.5923 C 0 0 0 0 0 0 -1.2131 2.4017 -1.6136 O 0 0 0 0 0 0 -1.3154 3.3460 -1.7955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 179.58829284 > <CHROM.1> 40.13857706,-27.35828511,170.73809811,162.11302469,-175.31803475,-90.41203144 -69.63750103,69.90047670,175.21815606,156.14873739,-168.50408213,72.97699728 -59.17402255,-156.36979286,150.94389136,-172.16791388,-53.31489543,-40.33512189 1.85864285,-92.09107089,167.81524334,68.14879828,-0.18792680,-0.26211162 1.75161575,-0.21473036,0.36688198,2.56906843 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -30.7951 > <SCORE.INTER> -37.5025 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.27058 > <SCORE.INTER.REPUL> 1.78764 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -32.7207 > <SCORE.INTER.norm> -0.892916 > <SCORE.INTRA> 6.90265 > <SCORE.INTRA.DIHEDRAL> 6.46982 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.720864 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.11868 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.164349 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.195323 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136911 > <SCORE.SYSTEM.VDW> -0.263779 > <SCORE.SYSTEM.norm> -0.00465055 > <SCORE.heavy> 42 > <SCORE.norm> -0.733218 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.4641 -2.7688 1.4974 O 0 0 0 0 0 0 3.3013 -2.4279 1.8400 H 0 0 0 0 0 0 2.4228 -2.5923 0.0799 C 0 0 0 0 0 0 2.1274 -1.1518 -0.3353 C 0 0 0 0 0 0 0.8088 -1.0401 -0.8629 O 0 0 0 0 0 0 2.1290 -0.1491 0.8076 C 0 0 0 0 0 0 3.4885 0.0356 1.2087 O 0 0 0 0 0 0 1.4679 1.0186 0.0996 C 0 0 0 0 0 0 2.3193 1.6009 -0.8930 O 0 0 0 0 0 0 3.1343 1.9130 -0.4761 H 0 0 0 0 0 0 0.3124 0.2663 -0.5710 C 0 0 0 0 0 0 3.7146 0.9891 2.2072 C 0 0 0 0 0 0 5.2261 1.1883 2.3838 C 0 0 0 0 0 0 5.8897 -0.1216 2.6163 N 0 3 0 0 0 0 5.6782 -0.4449 3.5483 H 0 0 0 0 0 0 5.5532 -0.7939 1.9428 H 0 0 0 0 0 0 6.8883 -0.0151 2.5153 H 0 0 0 0 0 0 5.5170 2.1791 3.5157 C 0 0 0 0 0 0 5.1428 3.4895 3.1114 O 0 0 0 0 0 0 5.6953 3.7676 2.3681 H 0 0 0 0 0 0 4.7593 1.7990 4.7915 C 0 0 0 0 0 0 5.2834 0.5949 5.3370 O 0 0 0 0 0 0 6.1780 0.7536 5.6686 H 0 0 0 0 0 0 3.2765 1.6254 4.4754 C 0 0 0 0 0 0 3.1130 0.6319 3.4448 O 0 0 0 0 0 0 2.4543 1.1937 5.6770 C 0 0 0 0 0 0 1.2898 2.0800 5.8967 N 0 3 0 0 0 0 0.7789 2.1842 5.0332 H 0 0 0 0 0 0 0.6866 1.6751 6.5968 H 0 0 0 0 0 0 1.6102 2.9840 6.2099 H 0 0 0 0 0 0 -4.9054 -2.9570 4.7500 C 0 0 0 0 0 0 -2.2607 -1.7821 2.4364 C 0 0 0 0 0 0 -1.3730 -3.0213 2.3509 C 0 0 0 0 0 0 -0.5166 -2.9568 1.1426 N 0 3 0 0 0 0 0.4040 -3.3070 1.3633 H 0 0 0 0 0 0 -0.9239 -3.5195 0.4114 H 0 0 0 0 0 0 -0.4466 -1.9993 0.8306 H 0 0 0 0 0 0 -2.2307 -4.2784 2.2947 C 0 0 0 0 0 0 -1.3947 -5.4254 2.2939 O 0 0 0 0 0 0 -1.9197 -6.2071 2.0727 H 0 0 0 0 0 0 -3.1677 -4.3120 3.4999 C 0 0 0 0 0 0 -4.0200 -5.4471 3.4186 O 0 0 0 0 0 0 -4.5431 -5.3998 2.6066 H 0 0 0 0 0 0 -4.1165 -2.7896 5.9920 N 0 3 0 0 0 0 -3.8153 -1.8293 6.0725 H 0 0 0 0 0 0 -4.6876 -3.0310 6.7880 H 0 0 0 0 0 0 -3.3094 -3.3936 5.9612 H 0 0 0 0 0 0 -4.0089 -3.0373 3.5266 C 0 0 0 0 0 0 -3.1517 -1.8777 3.5446 O 0 0 0 0 0 0 -3.7510 1.7330 -1.2722 C 0 0 0 0 0 0 -3.9596 3.1324 -1.7099 N 0 3 0 0 0 0 -3.4097 3.7508 -1.1330 H 0 0 0 0 0 0 -3.6749 3.2295 -2.6735 H 0 0 0 0 0 0 -4.9361 3.3702 -1.6225 H 0 0 0 0 0 0 -4.7577 1.3713 -0.1859 C 0 0 0 0 0 0 -4.5535 -0.0648 0.2757 C 0 0 0 0 0 0 -5.5421 -0.3465 1.3070 N 0 3 0 0 0 0 -6.3901 -0.6836 0.8769 H 0 0 0 0 0 0 -5.1815 -1.0487 1.9362 H 0 0 0 0 0 0 -5.7392 0.4976 1.8229 H 0 0 0 0 0 0 -3.1366 -0.2375 0.8179 C 0 0 0 0 0 0 -2.9424 -1.6056 1.2263 O 0 0 0 0 0 0 -2.0966 0.1288 -0.2500 C 0 0 0 0 0 0 -0.7776 0.0561 0.3240 O 0 0 0 0 0 0 -2.3165 1.5428 -0.7820 C 0 0 0 0 0 0 -1.4138 1.7931 -1.8511 O 0 0 0 0 0 0 -1.5710 1.1568 -2.5622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -60.03992104 > <CHROM.1> -76.72776719,-107.95936552,176.40671812,-172.70598374,-59.28548772,-101.21439470 -73.18356480,-64.28063760,68.18779813,127.46374600,50.45081077,67.76805657 77.89863551,-144.06237990,140.68147148,-168.20466887,-59.85274620,88.96089118 88.15445647,-137.71440038,175.20222360,-61.95901226,-0.06012414,-0.47787782 1.86830353,-0.13075054,0.36046046,2.29423421 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -30.5189 > <SCORE.INTER> -37.4051 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.19801 > <SCORE.INTER.REPUL> 0.871315 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -35.0885 > <SCORE.INTER.norm> -0.890598 > <SCORE.INTRA> 6.98599 > <SCORE.INTRA.DIHEDRAL> 14.5591 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.999608 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.10509 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.166333 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0998112 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136114 > <SCORE.SYSTEM.VDW> -0.167868 > <SCORE.SYSTEM.norm> -0.00237646 > <SCORE.heavy> 42 > <SCORE.norm> -0.726641 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.0846 -1.1044 3.1342 O 0 0 0 0 0 0 4.6567 -1.7539 2.7039 H 0 0 0 0 0 0 2.7895 -1.6726 3.3391 C 0 0 0 0 0 0 2.1214 -2.1229 2.0408 C 0 0 0 0 0 0 0.7556 -2.4587 2.2675 O 0 0 0 0 0 0 2.0406 -1.0523 0.9644 C 0 0 0 0 0 0 3.3618 -0.8646 0.4520 O 0 0 0 0 0 0 1.0444 -1.7229 0.0372 C 0 0 0 0 0 0 1.6049 -2.8607 -0.6263 O 0 0 0 0 0 0 1.7456 -3.5711 0.0148 H 0 0 0 0 0 0 0.0152 -2.1737 1.0804 C 0 0 0 0 0 0 3.5961 0.3344 -0.2297 C 0 0 0 0 0 0 5.1088 0.5765 -0.3225 C 0 0 0 0 0 0 5.7213 0.5031 1.0302 N 0 3 0 0 0 0 6.7065 0.3037 0.9428 H 0 0 0 0 0 0 5.5977 1.3856 1.5042 H 0 0 0 0 0 0 5.2752 -0.2298 1.5618 H 0 0 0 0 0 0 5.4060 1.9148 -1.0065 C 0 0 0 0 0 0 5.0869 1.8260 -2.3889 O 0 0 0 0 0 0 5.4886 1.0295 -2.7619 H 0 0 0 0 0 0 4.6050 3.0528 -0.3664 C 0 0 0 0 0 0 5.0740 3.3062 0.9519 O 0 0 0 0 0 0 5.9414 3.7322 0.9093 H 0 0 0 0 0 0 3.1252 2.6817 -0.3302 C 0 0 0 0 0 0 2.9528 1.4430 0.3853 O 0 0 0 0 0 0 2.2598 3.7343 0.3400 C 0 0 0 0 0 0 2.1068 4.9416 -0.5021 N 0 3 0 0 0 0 1.5870 5.6417 0.0051 H 0 0 0 0 0 0 3.0181 5.3050 -0.7374 H 0 0 0 0 0 0 1.6115 4.7007 -1.3475 H 0 0 0 0 0 0 -5.1779 -2.1580 5.4079 C 0 0 0 0 0 0 -2.8269 -2.6651 2.5896 C 0 0 0 0 0 0 -2.7523 -4.1892 2.5394 C 0 0 0 0 0 0 -2.2464 -4.6350 1.2193 N 0 3 0 0 0 0 -1.2780 -4.3675 1.1219 H 0 0 0 0 0 0 -2.3266 -5.6380 1.1497 H 0 0 0 0 0 0 -2.7902 -4.2026 0.4870 H 0 0 0 0 0 0 -4.1306 -4.7902 2.7805 C 0 0 0 0 0 0 -4.0343 -6.2060 2.8087 O 0 0 0 0 0 0 -3.4780 -6.4768 3.5522 H 0 0 0 0 0 0 -4.6881 -4.2751 4.1055 C 0 0 0 0 0 0 -6.0033 -4.7771 4.3049 O 0 0 0 0 0 0 -5.9797 -5.7435 4.3250 H 0 0 0 0 0 0 -4.3158 -2.5969 6.5292 N 0 3 0 0 0 0 -4.8882 -3.0045 7.2542 H 0 0 0 0 0 0 -3.6551 -3.2830 6.1965 H 0 0 0 0 0 0 -3.8178 -1.8025 6.9008 H 0 0 0 0 0 0 -4.7171 -2.7480 4.0865 C 0 0 0 0 0 0 -3.3975 -2.2302 3.8210 O 0 0 0 0 0 0 -2.6528 1.1590 -0.9743 C 0 0 0 0 0 0 -2.3680 2.5526 -1.3869 N 0 3 0 0 0 0 -2.9455 2.7938 -2.1782 H 0 0 0 0 0 0 -2.5692 3.1782 -0.6207 H 0 0 0 0 0 0 -1.3956 2.6358 -1.6422 H 0 0 0 0 0 0 -4.0222 1.0821 -0.3088 C 0 0 0 0 0 0 -4.3276 -0.3453 0.1229 C 0 0 0 0 0 0 -5.6433 -0.3508 0.7467 N 0 3 0 0 0 0 -5.6652 -1.0437 1.4795 H 0 0 0 0 0 0 -5.8339 0.5598 1.1383 H 0 0 0 0 0 0 -6.3425 -0.5717 0.0539 H 0 0 0 0 0 0 -3.2595 -0.8299 1.1004 C 0 0 0 0 0 0 -3.5401 -2.1908 1.4821 O 0 0 0 0 0 0 -1.8647 -0.7557 0.4637 C 0 0 0 0 0 0 -0.8732 -1.1190 1.4432 O 0 0 0 0 0 0 -1.5551 0.6515 -0.0406 C 0 0 0 0 0 0 -0.3122 0.6455 -0.7304 O 0 0 0 0 0 0 0.4098 0.5490 -0.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 177.48360410 > <CHROM.1> -58.92421690,-169.74018941,-160.68526292,162.49558207,69.77004098,-172.16479339 158.17870060,-49.32409529,71.81207972,72.32324116,-175.69610703,57.83133588 -126.16991854,-156.52277091,68.08787189,63.21695311,60.13899504,-72.00654516 -146.96049170,-166.31923902,125.33534390,165.45729776,-0.26086998,-0.77489943 1.25958481,-0.62473689,-0.00584120,2.56632509 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -28.8264 > <SCORE.INTER> -33.6216 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.23671 > <SCORE.INTER.REPUL> 1.06362 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.7349 > <SCORE.INTER.norm> -0.800514 > <SCORE.INTRA> 4.95656 > <SCORE.INTRA.DIHEDRAL> 2.8655 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.0537682 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.70662 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.118013 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.161423 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.16613 > <SCORE.SYSTEM.VDW> -0.244488 > <SCORE.SYSTEM.norm> -0.0038434 > <SCORE.heavy> 42 > <SCORE.norm> -0.686344 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.5314 1.7270 2.5764 O 0 0 0 0 0 0 -5.1319 0.9788 2.6946 H 0 0 0 0 0 0 -4.3315 1.9611 1.1809 C 0 0 0 0 0 0 -3.9980 0.6892 0.4026 C 0 0 0 0 0 0 -2.7370 0.8134 -0.2485 O 0 0 0 0 0 0 -3.8230 -0.5529 1.2618 C 0 0 0 0 0 0 -5.1206 -0.9373 1.7219 O 0 0 0 0 0 0 -3.1725 -1.4615 0.2356 C 0 0 0 0 0 0 -4.0871 -1.8586 -0.7915 O 0 0 0 0 0 0 -3.6311 -2.4272 -1.4274 H 0 0 0 0 0 0 -2.1382 -0.4803 -0.3286 C 0 0 0 0 0 0 -5.2581 -2.2628 2.1480 C 0 0 0 0 0 0 -6.7285 -2.5328 2.4951 C 0 0 0 0 0 0 -7.2192 -1.5168 3.4632 N 0 3 0 0 0 0 -8.1860 -1.7024 3.6843 H 0 0 0 0 0 0 -6.6670 -1.5612 4.3069 H 0 0 0 0 0 0 -7.1374 -0.5970 3.0556 H 0 0 0 0 0 0 -6.9101 -3.9574 3.0288 C 0 0 0 0 0 0 -6.7329 -4.8901 1.9709 O 0 0 0 0 0 0 -6.8602 -5.7875 2.3076 H 0 0 0 0 0 0 -5.9126 -4.2584 4.1517 C 0 0 0 0 0 0 -6.2223 -3.4891 5.3068 O 0 0 0 0 0 0 -5.7036 -3.8108 6.0571 H 0 0 0 0 0 0 -4.4967 -3.9413 3.6791 C 0 0 0 0 0 0 -4.4225 -2.5656 3.2575 O 0 0 0 0 0 0 -3.4440 -4.1603 4.7515 C 0 0 0 0 0 0 -2.0900 -4.3111 4.1738 N 0 3 0 0 0 0 -1.4089 -4.3431 4.9172 H 0 0 0 0 0 0 -2.0454 -5.1665 3.6407 H 0 0 0 0 0 0 -1.8934 -3.5271 3.5700 H 0 0 0 0 0 0 2.1771 3.1967 1.0170 C 0 0 0 0 0 0 0.4916 0.8898 -1.3418 C 0 0 0 0 0 0 0.7237 1.6060 -2.6700 C 0 0 0 0 0 0 0.5495 0.6618 -3.7995 N 0 3 0 0 0 0 0.4072 1.1809 -4.6534 H 0 0 0 0 0 0 1.3742 0.0880 -3.8884 H 0 0 0 0 0 0 -0.2523 0.0736 -3.6257 H 0 0 0 0 0 0 2.1297 2.1895 -2.7129 C 0 0 0 0 0 0 2.3062 2.9180 -3.9181 O 0 0 0 0 0 0 1.6007 3.5739 -4.0049 H 0 0 0 0 0 0 2.3394 3.1060 -1.5095 C 0 0 0 0 0 0 3.6724 3.6005 -1.5045 O 0 0 0 0 0 0 3.8207 4.1351 -2.2965 H 0 0 0 0 0 0 3.5624 3.6728 1.2340 N 0 3 0 0 0 0 3.9369 4.0260 0.3655 H 0 0 0 0 0 0 3.5605 4.4092 1.9238 H 0 0 0 0 0 0 4.1333 2.9079 1.5599 H 0 0 0 0 0 0 2.0746 2.3261 -0.2232 C 0 0 0 0 0 0 0.7458 1.7663 -0.2472 O 0 0 0 0 0 0 1.1044 -3.3160 1.6664 C 0 0 0 0 0 0 1.1755 -3.9931 2.9816 N 0 3 0 0 0 0 0.7313 -3.4173 3.6809 H 0 0 0 0 0 0 0.7016 -4.8828 2.9281 H 0 0 0 0 0 0 2.1415 -4.1414 3.2318 H 0 0 0 0 0 0 2.4604 -2.7134 1.3166 C 0 0 0 0 0 0 2.4017 -2.0115 -0.0329 C 0 0 0 0 0 0 3.7218 -1.4619 -0.3075 N 0 3 0 0 0 0 3.9123 -1.5225 -1.2963 H 0 0 0 0 0 0 3.7511 -0.4955 -0.0174 H 0 0 0 0 0 0 4.4167 -1.9867 0.2017 H 0 0 0 0 0 0 1.3487 -0.9065 0.0041 C 0 0 0 0 0 0 1.2795 -0.2661 -1.2849 O 0 0 0 0 0 0 -0.0292 -1.4793 0.3639 C 0 0 0 0 0 0 -0.9753 -0.4008 0.4927 O 0 0 0 0 0 0 0.0123 -2.2477 1.6824 C 0 0 0 0 0 0 -1.2483 -2.8628 1.9128 O 0 0 0 0 0 0 -1.9068 -2.1839 2.1149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 65.05647098 > <CHROM.1> -48.33561985,-121.20797330,159.72711028,-175.37851442,179.41344029,-167.07142872 179.95615906,-179.21221109,168.86034894,160.07332363,173.25754247,-66.42651925 46.89458278,169.03649683,161.82321948,53.93287258,62.75042449,103.77983558 144.63356031,-171.29596650,123.85120072,167.73963994,-1.45375317,-0.79438567 0.90500825,2.44958691,-0.14583894,2.56321752 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -28.5806 > <SCORE.INTER> -32.5209 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.56925 > <SCORE.INTER.REPUL> 0.970934 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -29.4402 > <SCORE.INTER.norm> -0.774308 > <SCORE.INTRA> 3.60033 > <SCORE.INTRA.DIHEDRAL> 4.56158 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.07498 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.132491 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.31201 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0857221 > <SCORE.RESTR> 0.160507 > <SCORE.RESTR.CAVITY> 0.160507 > <SCORE.RESTR.norm> 0.0038216 > <SCORE.SYSTEM> 0.179469 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.256801 > <SCORE.SYSTEM.VDW> 0.0510685 > <SCORE.SYSTEM.norm> 0.00427308 > <SCORE.heavy> 42 > <SCORE.norm> -0.680492 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.8620 0.6906 2.5274 O 0 0 0 0 0 0 -5.2750 1.2076 1.8228 H 0 0 0 0 0 0 -5.0897 -0.7006 2.2931 C 0 0 0 0 0 0 -4.1879 -1.2793 1.2038 C 0 0 0 0 0 0 -3.6068 -0.2375 0.4251 O 0 0 0 0 0 0 -2.9780 -2.0414 1.7205 C 0 0 0 0 0 0 -3.4530 -3.2766 2.2608 O 0 0 0 0 0 0 -2.1838 -2.1281 0.4307 C 0 0 0 0 0 0 -2.7894 -3.0122 -0.5184 O 0 0 0 0 0 0 -2.2603 -3.0280 -1.3280 H 0 0 0 0 0 0 -2.3277 -0.6744 -0.0350 C 0 0 0 0 0 0 -4.1731 -3.1920 3.4573 C 0 0 0 0 0 0 -3.1916 -3.0761 4.6314 C 0 0 0 0 0 0 -2.2023 -4.1847 4.5809 N 0 3 0 0 0 0 -2.6522 -5.0491 4.8421 H 0 0 0 0 0 0 -1.8355 -4.2663 3.6441 H 0 0 0 0 0 0 -1.4472 -3.9908 5.2221 H 0 0 0 0 0 0 -3.9408 -3.0466 5.9676 C 0 0 0 0 0 0 -4.6300 -1.8106 6.1015 O 0 0 0 0 0 0 -5.3427 -1.7665 5.4495 H 0 0 0 0 0 0 -4.9384 -4.2046 6.0678 C 0 0 0 0 0 0 -4.2482 -5.4441 6.1655 O 0 0 0 0 0 0 -3.6851 -5.4385 6.9519 H 0 0 0 0 0 0 -5.8450 -4.2089 4.8402 C 0 0 0 0 0 0 -5.0442 -4.2996 3.6459 O 0 0 0 0 0 0 -6.8341 -5.3611 4.8299 C 0 0 0 0 0 0 -7.6624 -5.3670 3.6036 N 0 3 0 0 0 0 -8.2379 -6.1954 3.5906 H 0 0 0 0 0 0 -8.2521 -4.5484 3.5923 H 0 0 0 0 0 0 -7.0620 -5.3610 2.7928 H 0 0 0 0 0 0 5.6519 0.4586 0.8962 C 0 0 0 0 0 0 2.3703 -1.2605 0.8376 C 0 0 0 0 0 0 2.3524 -1.9073 2.2205 C 0 0 0 0 0 0 0.9645 -2.2586 2.6048 N 0 3 0 0 0 0 0.5188 -2.7505 1.8443 H 0 0 0 0 0 0 0.9811 -2.8485 3.4227 H 0 0 0 0 0 0 0.4482 -1.4155 2.8087 H 0 0 0 0 0 0 2.9355 -0.9527 3.2539 C 0 0 0 0 0 0 2.9850 -1.5935 4.5194 O 0 0 0 0 0 0 3.5386 -2.3843 4.4591 H 0 0 0 0 0 0 4.3383 -0.5293 2.8242 C 0 0 0 0 0 0 4.8627 0.4157 3.7480 O 0 0 0 0 0 0 4.2062 1.1072 3.9092 H 0 0 0 0 0 0 6.3251 1.4519 1.7639 N 0 3 0 0 0 0 7.2986 1.5199 1.5051 H 0 0 0 0 0 0 5.8831 2.3517 1.6503 H 0 0 0 0 0 0 6.2529 1.1606 2.7268 H 0 0 0 0 0 0 4.2780 0.0922 1.4301 C 0 0 0 0 0 0 3.6880 -0.8368 0.4981 O 0 0 0 0 0 0 -0.1792 1.7682 -2.5914 C 0 0 0 0 0 0 -0.8608 1.9846 -3.8883 N 0 3 0 0 0 0 -1.2293 1.1079 -4.2251 H 0 0 0 0 0 0 -1.6168 2.6421 -3.7656 H 0 0 0 0 0 0 -0.2014 2.3517 -4.5578 H 0 0 0 0 0 0 1.0326 0.8635 -2.7842 C 0 0 0 0 0 0 1.7424 0.6304 -1.4579 C 0 0 0 0 0 0 2.8855 -0.2356 -1.7100 N 0 3 0 0 0 0 3.3395 0.0472 -2.5654 H 0 0 0 0 0 0 3.5378 -0.1640 -0.9430 H 0 0 0 0 0 0 2.5712 -1.1903 -1.7957 H 0 0 0 0 0 0 0.7803 -0.0138 -0.4625 C 0 0 0 0 0 0 1.4512 -0.2051 0.7983 O 0 0 0 0 0 0 -0.4579 0.8688 -0.2529 C 0 0 0 0 0 0 -1.3900 0.1865 0.6075 O 0 0 0 0 0 0 -1.1551 1.1763 -1.5759 C 0 0 0 0 0 0 -2.2176 2.0931 -1.3503 O 0 0 0 0 0 0 -2.7471 2.1782 -2.1551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.27085947 > <CHROM.1> 76.98957942,-16.41228529,-70.87505370,-80.87219955,179.15450751,-126.28188022 -72.50253377,67.56768115,59.69530864,-177.81905235,174.30113945,-60.69543121 167.50767761,-145.24974068,48.48490245,59.74343453,-48.65530299,64.48991489 41.32399662,-74.97499685,-88.32819595,66.89651783,-1.00023382,-1.30743065 1.77887265,2.54822197,0.18180433,2.11033866 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -27.574 > <SCORE.INTER> -37.6117 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.92127 > <SCORE.INTER.REPUL> 0.429472 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.2267 > <SCORE.INTER.norm> -0.895517 > <SCORE.INTRA> 9.96246 > <SCORE.INTRA.DIHEDRAL> 5.39751 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.0438857 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.1145 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.237202 > <SCORE.RESTR> 0.0469868 > <SCORE.RESTR.CAVITY> 0.0469868 > <SCORE.RESTR.norm> 0.00111873 > <SCORE.SYSTEM> 0.0283081 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.150294 > <SCORE.SYSTEM.POLAR> -0.0103982 > <SCORE.SYSTEM.VDW> -0.0114848 > <SCORE.SYSTEM.norm> 0.000674002 > <SCORE.heavy> 42 > <SCORE.norm> -0.656523 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.4578 -0.3149 -0.3753 O 0 0 0 0 0 0 3.7979 -0.5093 -1.0544 H 0 0 0 0 0 0 3.7986 0.0771 0.8306 C 0 0 0 0 0 0 3.0388 1.3959 0.6956 C 0 0 0 0 0 0 1.9377 1.2535 -0.1971 O 0 0 0 0 0 0 2.3840 1.8849 1.9776 C 0 0 0 0 0 0 3.4279 2.3455 2.8387 O 0 0 0 0 0 0 1.4744 2.9471 1.3892 C 0 0 0 0 0 0 2.2068 4.0772 0.9037 O 0 0 0 0 0 0 2.8696 3.7816 0.2643 H 0 0 0 0 0 0 0.9013 2.1449 0.2149 C 0 0 0 0 0 0 4.2552 1.3606 3.3891 C 0 0 0 0 0 0 3.3910 0.3237 4.1193 C 0 0 0 0 0 0 2.4987 1.0006 5.0971 N 0 3 0 0 0 0 1.7196 0.3977 5.3147 H 0 0 0 0 0 0 3.0147 1.2011 5.9412 H 0 0 0 0 0 0 2.1566 1.8628 4.6991 H 0 0 0 0 0 0 4.2659 -0.7387 4.7925 C 0 0 0 0 0 0 4.8583 -1.5678 3.8013 O 0 0 0 0 0 0 5.5118 -1.0581 3.3032 H 0 0 0 0 0 0 5.3628 -0.0927 5.6446 C 0 0 0 0 0 0 4.7931 0.5534 6.7760 O 0 0 0 0 0 0 4.4219 -0.1105 7.3735 H 0 0 0 0 0 0 6.1380 0.9175 4.8035 C 0 0 0 0 0 0 5.2313 1.9019 4.2696 O 0 0 0 0 0 0 7.2148 1.6480 5.5864 C 0 0 0 0 0 0 8.0223 2.5349 4.7197 N 0 3 0 0 0 0 7.4215 3.2196 4.2864 H 0 0 0 0 0 0 8.7199 3.0050 5.2767 H 0 0 0 0 0 0 8.4758 1.9846 4.0059 H 0 0 0 0 0 0 -3.6233 -2.4131 3.7226 C 0 0 0 0 0 0 -0.8241 -1.4872 1.4789 C 0 0 0 0 0 0 -0.0541 -2.8038 1.4106 C 0 0 0 0 0 0 0.8341 -2.8178 0.2238 N 0 3 0 0 0 0 0.3020 -2.5717 -0.5979 H 0 0 0 0 0 0 1.5794 -2.1509 0.3538 H 0 0 0 0 0 0 1.2254 -3.7410 0.1074 H 0 0 0 0 0 0 -1.0239 -3.9751 1.3285 C 0 0 0 0 0 0 -0.2990 -5.1953 1.3439 O 0 0 0 0 0 0 0.2953 -5.2271 0.5814 H 0 0 0 0 0 0 -1.9895 -3.9228 2.5103 C 0 0 0 0 0 0 -2.9419 -4.9731 2.4038 O 0 0 0 0 0 0 -2.5179 -5.8154 2.6179 H 0 0 0 0 0 0 -4.4477 -1.1875 3.6167 N 0 3 0 0 0 0 -5.1934 -1.3398 2.9533 H 0 0 0 0 0 0 -4.8405 -0.9676 4.5197 H 0 0 0 0 0 0 -3.8715 -0.4209 3.3046 H 0 0 0 0 0 0 -2.7083 -2.5750 2.5213 C 0 0 0 0 0 0 -1.7472 -1.5007 2.5646 O 0 0 0 0 0 0 -3.1793 2.2446 -1.4468 C 0 0 0 0 0 0 -3.9161 3.5239 -1.5640 N 0 3 0 0 0 0 -3.6336 3.9987 -2.4081 H 0 0 0 0 0 0 -4.9079 3.3392 -1.5979 H 0 0 0 0 0 0 -3.7097 4.1053 -0.7657 H 0 0 0 0 0 0 -4.1050 1.1571 -0.9134 C 0 0 0 0 0 0 -3.3599 -0.1642 -0.7855 C 0 0 0 0 0 0 -4.2956 -1.1563 -0.2753 N 0 3 0 0 0 0 -5.0353 -1.2975 -0.9465 H 0 0 0 0 0 0 -3.8108 -2.0279 -0.1200 H 0 0 0 0 0 0 -4.6887 -0.8309 0.5949 H 0 0 0 0 0 0 -2.1722 0.0010 0.1597 C 0 0 0 0 0 0 -1.4562 -1.2459 0.2532 O 0 0 0 0 0 0 -1.2238 1.0977 -0.3441 C 0 0 0 0 0 0 -0.1733 1.3000 0.6204 O 0 0 0 0 0 0 -1.9575 2.4211 -0.5466 C 0 0 0 0 0 0 -1.0733 3.3694 -1.1290 O 0 0 0 0 0 0 -0.7080 3.0094 -1.9489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 64.45486790 > <CHROM.1> -65.60180941,66.87432647,-70.86519840,-54.80659755,55.51469508,-98.88277945 159.02626159,69.02223906,67.63444179,175.18371567,59.66887346,-172.10045589 75.93060111,-177.29340760,-51.12803525,-60.64596175,73.67383772,-140.58757820 63.85996036,-149.21405946,171.03883186,-66.69250628,0.82101357,0.07704487 1.86923727,-0.01858952,-0.47211932,-0.51933554 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -27.5012 > <SCORE.INTER> -35.2736 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.35154 > <SCORE.INTER.REPUL> 1.27509 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.0538 > <SCORE.INTER.norm> -0.839847 > <SCORE.INTRA> 7.60339 > <SCORE.INTRA.DIHEDRAL> -4.60273 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.27761 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.56086 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.181033 > <SCORE.RESTR> 0.010848 > <SCORE.RESTR.CAVITY> 0.010848 > <SCORE.RESTR.norm> 0.000258286 > <SCORE.SYSTEM> 0.158129 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.229913 > <SCORE.SYSTEM.POLAR> -4.65291e-05 > <SCORE.SYSTEM.VDW> 0.0433311 > <SCORE.SYSTEM.norm> 0.00376498 > <SCORE.heavy> 42 > <SCORE.norm> -0.654791 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 5.9606 3.1305 -0.3088 O 0 0 0 0 0 0 6.2085 2.3122 0.1422 H 0 0 0 0 0 0 5.3760 4.0338 0.6316 C 0 0 0 0 0 0 4.1881 3.4318 1.3807 C 0 0 0 0 0 0 3.1251 3.1316 0.4811 O 0 0 0 0 0 0 4.4689 2.0927 2.0438 C 0 0 0 0 0 0 5.3074 2.3458 3.1735 O 0 0 0 0 0 0 3.0421 1.6715 2.3412 C 0 0 0 0 0 0 2.4474 2.4673 3.3719 O 0 0 0 0 0 0 2.9787 2.4014 4.1774 H 0 0 0 0 0 0 2.4087 2.0041 0.9852 C 0 0 0 0 0 0 5.6885 1.2279 3.9235 C 0 0 0 0 0 0 5.3158 1.4548 5.3949 C 0 0 0 0 0 0 5.8829 2.7436 5.8721 N 0 3 0 0 0 0 5.6778 3.4697 5.2023 H 0 0 0 0 0 0 5.4730 2.9826 6.7630 H 0 0 0 0 0 0 6.8828 2.6532 5.9753 H 0 0 0 0 0 0 5.7763 0.2783 6.2618 C 0 0 0 0 0 0 4.9780 -0.8636 5.9802 O 0 0 0 0 0 0 5.2778 -1.6076 6.5201 H 0 0 0 0 0 0 7.2508 -0.0506 6.0093 C 0 0 0 0 0 0 8.0810 0.9949 6.4991 O 0 0 0 0 0 0 8.1314 0.9416 7.4636 H 0 0 0 0 0 0 7.4849 -0.2439 4.5138 C 0 0 0 0 0 0 7.0752 0.9396 3.8015 O 0 0 0 0 0 0 8.9367 -0.5216 4.1655 C 0 0 0 0 0 0 9.1530 -0.5766 2.7027 N 0 3 0 0 0 0 8.8276 0.2806 2.2821 H 0 0 0 0 0 0 10.1372 -0.6913 2.5125 H 0 0 0 0 0 0 8.6422 -1.3565 2.3169 H 0 0 0 0 0 0 -1.7979 -4.3851 1.4983 C 0 0 0 0 0 0 0.5122 -1.4929 1.6591 C 0 0 0 0 0 0 1.7272 -2.1242 2.3345 C 0 0 0 0 0 0 2.9351 -1.2997 2.0923 N 0 3 0 0 0 0 3.7489 -1.8960 2.0596 H 0 0 0 0 0 0 2.8396 -0.8131 1.2140 H 0 0 0 0 0 0 3.0396 -0.6285 2.8390 H 0 0 0 0 0 0 1.9582 -3.5285 1.7926 C 0 0 0 0 0 0 3.0413 -4.1329 2.4826 O 0 0 0 0 0 0 3.8650 -3.6843 2.2462 H 0 0 0 0 0 0 0.6906 -4.3607 1.9727 C 0 0 0 0 0 0 0.8750 -5.6518 1.4067 O 0 0 0 0 0 0 0.9491 -5.5748 0.4457 H 0 0 0 0 0 0 -1.8072 -5.7036 0.8242 N 0 3 0 0 0 0 -1.1594 -6.3235 1.2884 H 0 0 0 0 0 0 -2.7361 -6.0955 0.8654 H 0 0 0 0 0 0 -1.5323 -5.5902 -0.1394 H 0 0 0 0 0 0 -0.4803 -3.6599 1.2863 C 0 0 0 0 0 0 -0.6350 -2.3249 1.8094 O 0 0 0 0 0 0 -0.0966 1.9034 -2.4056 C 0 0 0 0 0 0 -0.5271 3.2220 -2.9248 N 0 3 0 0 0 0 0.2060 3.6142 -3.4963 H 0 0 0 0 0 0 -1.3622 3.1086 -3.4803 H 0 0 0 0 0 0 -0.7190 3.8414 -2.1520 H 0 0 0 0 0 0 -1.2418 1.2434 -1.6460 C 0 0 0 0 0 0 -0.8127 -0.1129 -1.1043 C 0 0 0 0 0 0 -1.9462 -0.6885 -0.3943 N 0 3 0 0 0 0 -2.6674 -0.9344 -1.0554 H 0 0 0 0 0 0 -1.6480 -1.5154 0.1019 H 0 0 0 0 0 0 -2.3082 -0.0144 0.2630 H 0 0 0 0 0 0 0.3843 0.0576 -0.1718 C 0 0 0 0 0 0 0.8018 -1.2331 0.3142 O 0 0 0 0 0 0 1.5538 0.7298 -0.9044 C 0 0 0 0 0 0 2.6255 0.9702 0.0275 O 0 0 0 0 0 0 1.1360 2.0641 -1.5174 C 0 0 0 0 0 0 2.2093 2.5892 -2.2874 O 0 0 0 0 0 0 2.3415 2.0410 -3.0731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.02461836 > <CHROM.1> -55.35008431,-63.65959882,-179.73947534,-125.82537821,-58.17418878,-100.78000593 47.77404928,179.27843865,75.71858014,-174.58666511,55.72168808,-66.70443108 68.48118476,-135.39969944,-148.74316298,-68.65263660,-67.61479652,-174.85835658 69.13667430,-107.81838189,-71.72748921,-53.16208802,2.95691075,0.03072463 1.79688720,-0.01426105,-0.62830126,-0.53246644 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -26.9994 > <SCORE.INTER> -31.5865 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.96148 > <SCORE.INTER.REPUL> 0.35165 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.0757 > <SCORE.INTER.norm> -0.752059 > <SCORE.INTRA> 4.56014 > <SCORE.INTRA.DIHEDRAL> 9.3107 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.780045 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.55694 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.108575 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0269199 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.154618 > <SCORE.SYSTEM.POLAR> -0.0110827 > <SCORE.SYSTEM.VDW> -0.0127082 > <SCORE.SYSTEM.norm> 0.000640949 > <SCORE.heavy> 42 > <SCORE.norm> -0.642844 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.5408 0.5355 2.5745 O 0 0 0 0 0 0 -5.1984 0.9307 3.1627 H 0 0 0 0 0 0 -4.9824 -0.7621 2.1704 C 0 0 0 0 0 0 -4.0225 -1.4445 1.1971 C 0 0 0 0 0 0 -3.3975 -0.4847 0.3499 O 0 0 0 0 0 0 -2.8442 -2.1453 1.8545 C 0 0 0 0 0 0 -3.3503 -3.3213 2.4902 O 0 0 0 0 0 0 -1.9798 -2.3590 0.6261 C 0 0 0 0 0 0 -2.5331 -3.3373 -0.2604 O 0 0 0 0 0 0 -2.0135 -3.3645 -1.0758 H 0 0 0 0 0 0 -2.0955 -0.9606 0.0081 C 0 0 0 0 0 0 -4.1448 -3.1183 3.6238 C 0 0 0 0 0 0 -3.2485 -3.0755 4.8688 C 0 0 0 0 0 0 -2.3911 -4.2889 4.9224 N 0 3 0 0 0 0 -2.1741 -4.5889 3.9840 H 0 0 0 0 0 0 -1.5354 -4.0752 5.4134 H 0 0 0 0 0 0 -2.8818 -5.0260 5.4068 H 0 0 0 0 0 0 -4.0887 -2.9195 6.1405 C 0 0 0 0 0 0 -4.6406 -1.6104 6.1908 O 0 0 0 0 0 0 -5.0869 -1.4811 7.0387 H 0 0 0 0 0 0 -5.2166 -3.9548 6.1884 C 0 0 0 0 0 0 -4.6818 -5.2599 6.3692 O 0 0 0 0 0 0 -5.4054 -5.8960 6.4544 H 0 0 0 0 0 0 -6.0219 -3.8968 4.8934 C 0 0 0 0 0 0 -5.1483 -4.1148 3.7685 O 0 0 0 0 0 0 -7.1323 -4.9308 4.8317 C 0 0 0 0 0 0 -7.6647 -5.0884 3.4600 N 0 3 0 0 0 0 -8.3112 -4.3396 3.2621 H 0 0 0 0 0 0 -6.9036 -5.0583 2.7984 H 0 0 0 0 0 0 -8.1418 -5.9742 3.3847 H 0 0 0 0 0 0 1.1157 3.2150 1.9437 C 0 0 0 0 0 0 2.1497 1.1583 -0.9594 C 0 0 0 0 0 0 3.3782 0.4491 -0.3946 C 0 0 0 0 0 0 3.6893 -0.7569 -1.1987 N 0 3 0 0 0 0 4.4672 -1.2475 -0.7826 H 0 0 0 0 0 0 2.8834 -1.3628 -1.2217 H 0 0 0 0 0 0 3.9297 -0.4811 -2.1395 H 0 0 0 0 0 0 3.1300 0.0409 1.0513 C 0 0 0 0 0 0 4.3049 -0.5471 1.5884 O 0 0 0 0 0 0 4.4106 -1.4400 1.2320 H 0 0 0 0 0 0 2.7363 1.2692 1.8687 C 0 0 0 0 0 0 2.4356 0.8856 3.2043 O 0 0 0 0 0 0 2.2128 1.6709 3.7227 H 0 0 0 0 0 0 -0.2320 3.6682 1.5298 N 0 3 0 0 0 0 -0.9100 2.9533 1.7504 H 0 0 0 0 0 0 -0.4666 4.5176 2.0213 H 0 0 0 0 0 0 -0.2376 3.8417 0.5363 H 0 0 0 0 0 0 1.5143 1.9319 1.2356 C 0 0 0 0 0 0 1.7887 2.2670 -0.1399 O 0 0 0 0 0 0 -2.0595 3.0730 -1.3363 C 0 0 0 0 0 0 -3.3692 3.6805 -1.6666 N 0 3 0 0 0 0 -3.2231 4.5335 -2.1851 H 0 0 0 0 0 0 -3.9081 3.0353 -2.2254 H 0 0 0 0 0 0 -3.8691 3.8859 -0.8148 H 0 0 0 0 0 0 -1.3273 2.6854 -2.6160 C 0 0 0 0 0 0 0.0207 2.0571 -2.2915 C 0 0 0 0 0 0 0.6668 1.7128 -3.5501 N 0 3 0 0 0 0 1.0076 2.5522 -3.9939 H 0 0 0 0 0 0 1.4397 1.0883 -3.3721 H 0 0 0 0 0 0 0.0007 1.2585 -4.1564 H 0 0 0 0 0 0 -0.1821 0.8156 -1.4260 C 0 0 0 0 0 0 1.0995 0.2433 -1.1000 O 0 0 0 0 0 0 -0.9269 1.1701 -0.1315 C 0 0 0 0 0 0 -1.1936 -0.0351 0.6107 O 0 0 0 0 0 0 -2.2553 1.8636 -0.4234 C 0 0 0 0 0 0 -2.8496 2.2834 0.7977 O 0 0 0 0 0 0 -3.2025 1.5144 1.2663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -62.67106780 > <CHROM.1> 178.04954353,-33.51637575,-70.35576724,-89.00751756,173.08867175,-83.27631768 31.91208583,-173.69391149,176.40455165,-165.45106206,-79.90833870,-166.66517057 59.70447379,170.73788183,-176.54087650,-74.85169738,178.32987860,-63.16155590 74.47922472,32.55020300,-65.87188763,164.00609118,-1.69240473,-0.57270591 1.50923031,2.27977048,0.07092909,2.31845704 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -26.8027 > <SCORE.INTER> -28.6081 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.26066 > <SCORE.INTER.REPUL> 0.252704 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.3854 > <SCORE.INTER.norm> -0.681146 > <SCORE.INTRA> 1.88975 > <SCORE.INTRA.DIHEDRAL> -2.31664 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.09606 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.77469 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.044994 > <SCORE.RESTR> 0.0221356 > <SCORE.RESTR.CAVITY> 0.0221356 > <SCORE.RESTR.norm> 0.000527037 > <SCORE.SYSTEM> -0.106454 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.169928 > <SCORE.SYSTEM.VDW> -0.191418 > <SCORE.SYSTEM.norm> -0.00253462 > <SCORE.heavy> 42 > <SCORE.norm> -0.63816 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.6983 -2.7199 3.0919 O 0 0 0 0 0 0 3.5056 -3.0849 2.7054 H 0 0 0 0 0 0 2.6163 -1.3248 2.7935 C 0 0 0 0 0 0 2.4017 -1.0425 1.3072 C 0 0 0 0 0 0 1.0571 -1.3240 0.9302 O 0 0 0 0 0 0 2.5760 0.4137 0.9064 C 0 0 0 0 0 0 3.9742 0.7055 0.9632 O 0 0 0 0 0 0 1.9526 0.3556 -0.4756 C 0 0 0 0 0 0 2.7626 -0.3739 -1.4035 O 0 0 0 0 0 0 2.3888 -0.2920 -2.2918 H 0 0 0 0 0 0 0.6904 -0.4447 -0.1333 C 0 0 0 0 0 0 4.3833 1.5774 1.9780 C 0 0 0 0 0 0 5.8450 1.9802 1.7403 C 0 0 0 0 0 0 6.6904 0.7668 1.5879 N 0 3 0 0 0 0 7.5819 0.9198 2.0349 H 0 0 0 0 0 0 6.2293 -0.0212 2.0184 H 0 0 0 0 0 0 6.8336 0.5779 0.6068 H 0 0 0 0 0 0 6.3516 2.8850 2.8681 C 0 0 0 0 0 0 5.7282 4.1591 2.7749 O 0 0 0 0 0 0 4.7690 4.0541 2.8381 H 0 0 0 0 0 0 6.0630 2.2710 4.2415 C 0 0 0 0 0 0 6.8591 1.1097 4.4404 O 0 0 0 0 0 0 6.5386 0.3974 3.8699 H 0 0 0 0 0 0 4.5833 1.9116 4.3423 C 0 0 0 0 0 0 4.2283 1.0129 3.2735 O 0 0 0 0 0 0 4.2170 1.2447 5.6565 C 0 0 0 0 0 0 2.7865 0.8691 5.7054 N 0 3 0 0 0 0 2.5458 0.3526 4.8730 H 0 0 0 0 0 0 2.6174 0.2947 6.5175 H 0 0 0 0 0 0 2.2219 1.7035 5.7593 H 0 0 0 0 0 0 -4.3899 -2.8075 4.1000 C 0 0 0 0 0 0 -1.6038 -2.1088 1.7598 C 0 0 0 0 0 0 -0.9927 -3.4995 1.6065 C 0 0 0 0 0 0 -0.1644 -3.5636 0.3788 N 0 3 0 0 0 0 -0.7511 -3.4248 -0.4308 H 0 0 0 0 0 0 0.5404 -2.8429 0.4107 H 0 0 0 0 0 0 0.2813 -4.4675 0.3204 H 0 0 0 0 0 0 -2.0923 -4.5502 1.5285 C 0 0 0 0 0 0 -1.5112 -5.8435 1.4645 O 0 0 0 0 0 0 -2.1588 -6.4712 1.1148 H 0 0 0 0 0 0 -2.9933 -4.4391 2.7564 C 0 0 0 0 0 0 -4.0629 -5.3706 2.6575 O 0 0 0 0 0 0 -4.5414 -5.2251 1.8299 H 0 0 0 0 0 0 -4.3062 -1.4084 4.5781 N 0 3 0 0 0 0 -5.2255 -1.0892 4.8472 H 0 0 0 0 0 0 -3.6874 -1.3616 5.3737 H 0 0 0 0 0 0 -3.9495 -0.8217 3.8393 H 0 0 0 0 0 0 -3.5525 -3.0208 2.8510 C 0 0 0 0 0 0 -2.4743 -2.0639 2.8873 O 0 0 0 0 0 0 -3.3777 1.9684 -1.1511 C 0 0 0 0 0 0 -3.7818 3.3881 -1.2705 N 0 3 0 0 0 0 -3.6962 3.8390 -0.3720 H 0 0 0 0 0 0 -3.1845 3.8531 -1.9383 H 0 0 0 0 0 0 -4.7396 3.4401 -1.5830 H 0 0 0 0 0 0 -4.4111 1.1992 -0.3358 C 0 0 0 0 0 0 -4.0072 -0.2625 -0.2029 C 0 0 0 0 0 0 -5.0312 -0.9385 0.5810 N 0 3 0 0 0 0 -5.0980 -0.5072 1.4905 H 0 0 0 0 0 0 -5.9200 -0.8661 0.1079 H 0 0 0 0 0 0 -4.7854 -1.9111 0.6872 H 0 0 0 0 0 0 -2.6447 -0.3628 0.4789 C 0 0 0 0 0 0 -2.2571 -1.7473 0.5754 O 0 0 0 0 0 0 -1.5814 0.4109 -0.3128 C 0 0 0 0 0 0 -0.3354 0.3839 0.4093 O 0 0 0 0 0 0 -1.9896 1.8672 -0.5209 C 0 0 0 0 0 0 -1.0403 2.5106 -1.3608 O 0 0 0 0 0 0 -0.1498 2.3645 -1.0129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -161.48134717 > <CHROM.1> 67.48507543,75.05817277,-111.06590056,-169.73546656,-172.85123931,-124.64888536 -142.05346981,59.10029892,-71.05370325,-178.13329541,50.51777814,148.91966463 137.18321529,-167.93824401,-63.62717676,-160.61516809,-55.77318243,69.71197012 -59.80037454,-141.67805888,107.55414376,-173.88295982,0.47944952,-0.40760037 1.67768660,-0.22477416,0.36629063,2.56355955 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -26.2803 > <SCORE.INTER> -38.5314 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.47081 > <SCORE.INTER.REPUL> 0.900139 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -35.4313 > <SCORE.INTER.norm> -0.917413 > <SCORE.INTRA> 11.7793 > <SCORE.INTRA.DIHEDRAL> 16.9312 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.565112 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.00904543 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.3471 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.28046 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.471757 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.64082 > <SCORE.SYSTEM.VDW> -0.348652 > <SCORE.SYSTEM.norm> 0.0112323 > <SCORE.heavy> 42 > <SCORE.norm> -0.625721 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -2.6376 -2.1185 0.4034 O 0 0 0 0 0 0 -2.8726 -1.9862 1.3317 H 0 0 0 0 0 0 -2.1197 -3.4386 0.2270 C 0 0 0 0 0 0 -0.8475 -3.6950 1.0336 C 0 0 0 0 0 0 0.2884 -3.1489 0.3694 O 0 0 0 0 0 0 -0.8116 -3.0176 2.3943 C 0 0 0 0 0 0 -1.7268 -3.7168 3.2410 O 0 0 0 0 0 0 0.6634 -3.1884 2.7054 C 0 0 0 0 0 0 1.0051 -4.5527 2.9720 O 0 0 0 0 0 0 0.3693 -4.9284 3.5965 H 0 0 0 0 0 0 1.2431 -2.7529 1.3545 C 0 0 0 0 0 0 -2.8411 -2.9929 3.6785 C 0 0 0 0 0 0 -3.4469 -3.6886 4.9050 C 0 0 0 0 0 0 -3.7180 -5.1180 4.5989 N 0 3 0 0 0 0 -4.5000 -5.1836 3.9649 H 0 0 0 0 0 0 -2.9026 -5.5312 4.1708 H 0 0 0 0 0 0 -3.9349 -5.6094 5.4534 H 0 0 0 0 0 0 -4.7104 -2.9611 5.3760 C 0 0 0 0 0 0 -4.3550 -1.7119 5.9537 O 0 0 0 0 0 0 -5.1569 -1.2280 6.1940 H 0 0 0 0 0 0 -5.6821 -2.7321 4.2143 C 0 0 0 0 0 0 -6.2246 -3.9702 3.7728 O 0 0 0 0 0 0 -6.9025 -3.8047 3.1030 H 0 0 0 0 0 0 -4.9535 -2.0432 3.0639 C 0 0 0 0 0 0 -3.8216 -2.8383 2.6607 O 0 0 0 0 0 0 -5.8311 -1.8248 1.8440 C 0 0 0 0 0 0 -5.2316 -0.8574 0.8982 N 0 3 0 0 0 0 -4.9455 -0.0301 1.3996 H 0 0 0 0 0 0 -4.4279 -1.2755 0.4541 H 0 0 0 0 0 0 -5.9125 -0.6078 0.1967 H 0 0 0 0 0 0 -1.3200 3.1873 1.0017 C 0 0 0 0 0 0 1.0180 0.7161 -0.4660 C 0 0 0 0 0 0 0.9334 1.0751 -1.9476 C 0 0 0 0 0 0 2.1111 0.5417 -2.6729 N 0 3 0 0 0 0 2.9368 1.0518 -2.3956 H 0 0 0 0 0 0 2.2290 -0.4350 -2.4506 H 0 0 0 0 0 0 1.9694 0.6456 -3.6670 H 0 0 0 0 0 0 0.8780 2.5873 -2.1188 C 0 0 0 0 0 0 0.7214 2.9053 -3.4931 O 0 0 0 0 0 0 0.8295 3.8584 -3.6181 H 0 0 0 0 0 0 -0.2903 3.1503 -1.3127 C 0 0 0 0 0 0 -0.3073 4.5686 -1.4116 O 0 0 0 0 0 0 -1.0460 4.9188 -0.8951 H 0 0 0 0 0 0 -2.5340 2.3882 0.7176 N 0 3 0 0 0 0 -3.3440 2.9908 0.7298 H 0 0 0 0 0 0 -2.4482 1.9581 -0.1911 H 0 0 0 0 0 0 -2.6370 1.6723 1.4204 H 0 0 0 0 0 0 -0.1450 2.7378 0.1508 C 0 0 0 0 0 0 -0.0625 1.3018 0.2554 O 0 0 0 0 0 0 4.1730 -0.4025 3.5252 C 0 0 0 0 0 0 4.4289 -0.7336 4.9459 N 0 3 0 0 0 0 5.3927 -0.5359 5.1690 H 0 0 0 0 0 0 3.8265 -0.1775 5.5348 H 0 0 0 0 0 0 4.2413 -1.7124 5.1022 H 0 0 0 0 0 0 4.0435 1.1071 3.3571 C 0 0 0 0 0 0 3.7777 1.4623 1.9009 C 0 0 0 0 0 0 3.6665 2.9111 1.8084 N 0 3 0 0 0 0 3.1946 3.1582 0.9517 H 0 0 0 0 0 0 3.1393 3.2593 2.5957 H 0 0 0 0 0 0 4.5887 3.3198 1.8144 H 0 0 0 0 0 0 2.4923 0.7862 1.4298 C 0 0 0 0 0 0 2.2630 1.1043 0.0432 O 0 0 0 0 0 0 2.5860 -0.7369 1.5952 C 0 0 0 0 0 0 1.3237 -1.3337 1.2415 O 0 0 0 0 0 0 2.9183 -1.1231 3.0344 C 0 0 0 0 0 0 3.1174 -2.5282 3.1146 O 0 0 0 0 0 0 3.1929 -2.7913 4.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 48.88082555 > <CHROM.1> -61.65070396,-80.23723846,-114.87915938,-161.29058519,-47.57816693,-150.74409401 -71.48950582,176.09232396,174.20839955,164.91434230,-49.35788442,72.61458264 -141.01558432,-178.21452600,-69.57651574,-170.91653795,-179.67663288,-76.78704428 -161.09868679,-170.86074965,-179.44867814,66.44595662,-0.50386415,-0.82231695 1.66600222,2.35619044,0.11137463,2.40672497 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -25.7718 > <SCORE.INTER> -29.574 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.21818 > <SCORE.INTER.REPUL> 0.339923 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.9318 > <SCORE.INTER.norm> -0.704142 > <SCORE.INTRA> 3.57193 > <SCORE.INTRA.DIHEDRAL> -0.587741 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.917174 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0172053 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.89817 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0850459 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.230214 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.706763 > <SCORE.SYSTEM.POLAR> -0.0448244 > <SCORE.SYSTEM.VDW> 0.029235 > <SCORE.SYSTEM.norm> 0.00548128 > <SCORE.heavy> 42 > <SCORE.norm> -0.613615 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.8474 -2.3307 4.0331 O 0 0 0 0 0 0 3.4038 -3.1080 3.8892 H 0 0 0 0 0 0 3.0865 -1.3758 2.9972 C 0 0 0 0 0 0 2.4662 -1.7764 1.6594 C 0 0 0 0 0 0 1.0781 -2.0582 1.8123 O 0 0 0 0 0 0 2.4836 -0.6859 0.6002 C 0 0 0 0 0 0 3.8353 -0.5456 0.1571 O 0 0 0 0 0 0 1.5082 -1.2989 -0.3872 C 0 0 0 0 0 0 2.0539 -2.4483 -1.0431 O 0 0 0 0 0 0 2.9328 -2.2366 -1.3869 H 0 0 0 0 0 0 0.4104 -1.7229 0.5956 C 0 0 0 0 0 0 4.1251 0.6006 -0.5909 C 0 0 0 0 0 0 5.6038 0.5766 -1.0012 C 0 0 0 0 0 0 6.4629 0.3852 0.1969 N 0 3 0 0 0 0 5.9492 0.6482 1.0245 H 0 0 0 0 0 0 6.7354 -0.5844 0.2645 H 0 0 0 0 0 0 7.2874 0.9615 0.1149 H 0 0 0 0 0 0 5.9776 1.8492 -1.7683 C 0 0 0 0 0 0 5.3669 1.8300 -3.0517 O 0 0 0 0 0 0 5.4458 0.9450 -3.4331 H 0 0 0 0 0 0 5.5357 3.1031 -1.0076 C 0 0 0 0 0 0 6.3058 3.2588 0.1777 O 0 0 0 0 0 0 6.1097 2.5338 0.7872 H 0 0 0 0 0 0 4.0547 2.9949 -0.6558 C 0 0 0 0 0 0 3.8248 1.7984 0.1134 O 0 0 0 0 0 0 3.5424 4.1757 0.1499 C 0 0 0 0 0 0 4.2118 4.2787 1.4656 N 0 3 0 0 0 0 3.6667 4.8696 2.0749 H 0 0 0 0 0 0 4.2934 3.3598 1.8741 H 0 0 0 0 0 0 5.1311 4.6764 1.3444 H 0 0 0 0 0 0 -6.8165 -2.4183 2.8228 C 0 0 0 0 0 0 -3.1637 -2.1241 2.2775 C 0 0 0 0 0 0 -2.7105 -3.5578 2.5422 C 0 0 0 0 0 0 -1.3749 -3.7927 1.9433 N 0 3 0 0 0 0 -1.0552 -4.7189 2.1861 H 0 0 0 0 0 0 -1.4372 -3.7109 0.9400 H 0 0 0 0 0 0 -0.7226 -3.1081 2.2967 H 0 0 0 0 0 0 -3.7095 -4.5421 1.9487 C 0 0 0 0 0 0 -3.3182 -5.8685 2.2682 O 0 0 0 0 0 0 -3.2103 -5.9512 3.2258 H 0 0 0 0 0 0 -5.1018 -4.2562 2.5069 C 0 0 0 0 0 0 -6.0522 -5.1259 1.9054 O 0 0 0 0 0 0 -5.8289 -6.0427 2.1167 H 0 0 0 0 0 0 -7.3160 -1.1400 2.2665 N 0 3 0 0 0 0 -6.7017 -0.3888 2.5452 H 0 0 0 0 0 0 -7.3406 -1.1985 1.2595 H 0 0 0 0 0 0 -8.2451 -0.9618 2.6160 H 0 0 0 0 0 0 -5.4777 -2.8040 2.2184 C 0 0 0 0 0 0 -4.4846 -1.9157 2.7702 O 0 0 0 0 0 0 -2.3229 1.6309 -1.4221 C 0 0 0 0 0 0 -2.1049 3.0503 -1.7842 N 0 3 0 0 0 0 -1.2850 3.1268 -2.3670 H 0 0 0 0 0 0 -2.9086 3.3965 -2.2875 H 0 0 0 0 0 0 -1.9735 3.5951 -0.9454 H 0 0 0 0 0 0 -3.6920 1.4631 -0.7729 C 0 0 0 0 0 0 -3.9290 0.0082 -0.3930 C 0 0 0 0 0 0 -5.2477 -0.0842 0.2175 N 0 3 0 0 0 0 -5.5243 0.8237 0.5594 H 0 0 0 0 0 0 -5.9151 -0.4031 -0.4694 H 0 0 0 0 0 0 -5.2173 -0.7378 0.9852 H 0 0 0 0 0 0 -2.8458 -0.4562 0.5777 C 0 0 0 0 0 0 -3.0610 -1.8416 0.9101 O 0 0 0 0 0 0 -1.4515 -0.2908 -0.0427 C 0 0 0 0 0 0 -0.4508 -0.6379 0.9335 O 0 0 0 0 0 0 -1.2086 1.1467 -0.4957 C 0 0 0 0 0 0 0.0384 1.2263 -1.1732 O 0 0 0 0 0 0 0.1587 2.1193 -1.5246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 63.25234973 > <CHROM.1> 74.08303972,53.55372660,-166.03148111,-179.01769791,-49.47731201,-167.10421187 -20.70911704,-42.48553978,-66.11497954,-63.05579388,-162.42983167,-166.06480354 -65.77373070,-152.45272549,175.61502521,54.50341066,61.60851334,-169.19374394 -21.51500190,-124.89529836,119.44033074,53.11250959,-0.00805497,-0.52211868 0.64649825,-0.48239184,0.01585901,2.65893487 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -25.7143 > <SCORE.INTER> -34.7496 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.55424 > <SCORE.INTER.REPUL> 0.602072 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -29.8756 > <SCORE.INTER.norm> -0.827372 > <SCORE.INTRA> 8.65704 > <SCORE.INTRA.DIHEDRAL> 8.08347 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.603093 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.56479 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.20612 > <SCORE.RESTR> 0.259076 > <SCORE.RESTR.CAVITY> 0.259076 > <SCORE.RESTR.norm> 0.00616847 > <SCORE.SYSTEM> 0.119189 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.186211 > <SCORE.SYSTEM.POLAR> -0.000890705 > <SCORE.SYSTEM.VDW> 0.0291121 > <SCORE.SYSTEM.norm> 0.00283784 > <SCORE.heavy> 42 > <SCORE.norm> -0.612245 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.2702 -1.5538 3.9747 O 0 0 0 0 0 0 4.6912 -2.3740 3.6840 H 0 0 0 0 0 0 2.8947 -1.5616 3.5873 C 0 0 0 0 0 0 2.7000 -1.5882 2.0720 C 0 0 0 0 0 0 1.3220 -1.7392 1.7439 O 0 0 0 0 0 0 3.0864 -0.3016 1.3600 C 0 0 0 0 0 0 4.5134 -0.2202 1.3746 O 0 0 0 0 0 0 2.4379 -0.5708 0.0151 C 0 0 0 0 0 0 3.1117 -1.6028 -0.7129 O 0 0 0 0 0 0 3.0553 -2.4339 -0.2213 H 0 0 0 0 0 0 1.0749 -1.0736 0.5051 C 0 0 0 0 0 0 5.0826 0.4682 2.4513 C 0 0 0 0 0 0 4.9036 1.9775 2.2386 C 0 0 0 0 0 0 5.4291 2.3707 0.9046 N 0 3 0 0 0 0 4.9903 1.8082 0.1912 H 0 0 0 0 0 0 5.2261 3.3451 0.7364 H 0 0 0 0 0 0 6.4277 2.2261 0.8807 H 0 0 0 0 0 0 5.5722 2.7703 3.3664 C 0 0 0 0 0 0 4.8344 2.6034 4.5699 O 0 0 0 0 0 0 4.8345 1.6697 4.8212 H 0 0 0 0 0 0 7.0179 2.3126 3.5823 C 0 0 0 0 0 0 7.8239 2.6811 2.4702 O 0 0 0 0 0 0 7.9083 3.6441 2.4381 H 0 0 0 0 0 0 7.0540 0.7989 3.7727 C 0 0 0 0 0 0 6.4568 0.1519 2.6322 O 0 0 0 0 0 0 8.4598 0.2495 3.9402 C 0 0 0 0 0 0 8.4529 -1.1879 4.2917 N 0 3 0 0 0 0 8.1522 -1.7276 3.4943 H 0 0 0 0 0 0 9.3831 -1.4732 4.5586 H 0 0 0 0 0 0 7.8192 -1.3422 5.0614 H 0 0 0 0 0 0 -5.8840 -2.5786 1.9459 C 0 0 0 0 0 0 -2.2546 -2.0353 1.4361 C 0 0 0 0 0 0 -1.7475 -3.4742 1.3765 C 0 0 0 0 0 0 -0.4165 -3.5225 0.7256 N 0 3 0 0 0 0 -0.1630 -4.4834 0.5486 H 0 0 0 0 0 0 -0.4503 -3.0177 -0.1469 H 0 0 0 0 0 0 0.2704 -3.0996 1.3325 H 0 0 0 0 0 0 -2.7234 -4.3426 0.5940 C 0 0 0 0 0 0 -2.2807 -5.6910 0.6119 O 0 0 0 0 0 0 -1.5192 -5.7884 0.0235 H 0 0 0 0 0 0 -4.1136 -4.2377 1.2170 C 0 0 0 0 0 0 -5.0451 -4.9909 0.4511 O 0 0 0 0 0 0 -5.8838 -5.0478 0.9290 H 0 0 0 0 0 0 -6.3003 -1.1575 1.9342 N 0 3 0 0 0 0 -6.6168 -0.9071 1.0088 H 0 0 0 0 0 0 -7.0509 -1.0218 2.5948 H 0 0 0 0 0 0 -5.5172 -0.5759 2.1905 H 0 0 0 0 0 0 -4.5446 -2.7728 1.2566 C 0 0 0 0 0 0 -3.5722 -1.9890 1.9775 O 0 0 0 0 0 0 -1.6449 2.4834 -1.3243 C 0 0 0 0 0 0 -1.5848 3.9624 -1.3726 N 0 3 0 0 0 0 -0.6298 4.2559 -1.5127 H 0 0 0 0 0 0 -2.1549 4.2976 -2.1352 H 0 0 0 0 0 0 -1.9294 4.3417 -0.5036 H 0 0 0 0 0 0 -3.0511 2.0311 -0.9472 C 0 0 0 0 0 0 -3.1272 0.5118 -0.8914 C 0 0 0 0 0 0 -4.4894 0.1465 -0.5296 N 0 3 0 0 0 0 -4.4734 -0.6770 0.0529 H 0 0 0 0 0 0 -4.9193 0.9077 -0.0248 H 0 0 0 0 0 0 -5.0197 -0.0437 -1.3663 H 0 0 0 0 0 0 -2.1299 -0.0188 0.1359 C 0 0 0 0 0 0 -2.1882 -1.4584 0.1623 O 0 0 0 0 0 0 -0.7026 0.4280 -0.2096 C 0 0 0 0 0 0 0.1961 0.0008 0.8317 O 0 0 0 0 0 0 -0.6085 1.9462 -0.3387 C 0 0 0 0 0 0 0.6945 2.3049 -0.7794 O 0 0 0 0 0 0 0.8322 1.9787 -1.6794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 54.43012056 > <CHROM.1> -63.43891967,173.78507443,-91.87409239,-75.80987078,62.79663693,-151.17215767 54.51811822,61.74437863,67.68090233,172.80817056,70.35990796,-178.20995864 74.78541278,-156.99871431,-170.34336949,-73.89484100,170.27126681,173.24258957 -144.75839887,-133.05342200,107.80226249,-56.05488936,0.94798638,-0.47464533 1.34284288,-0.18360466,0.31219772,2.79325396 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -25.0761 > <SCORE.INTER> -32.2596 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.22103 > <SCORE.INTER.REPUL> 1.32337 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.725 > <SCORE.INTER.norm> -0.768086 > <SCORE.INTRA> 7.10462 > <SCORE.INTRA.DIHEDRAL> 7.38411 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.175736 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.81507 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.169158 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0788326 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.282373 > <SCORE.SYSTEM.POLAR> -0.0227958 > <SCORE.SYSTEM.VDW> 0.0151522 > <SCORE.SYSTEM.norm> 0.00187697 > <SCORE.heavy> 42 > <SCORE.norm> -0.597051 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 6.3515 3.1740 -0.1124 O 0 0 0 0 0 0 6.5282 2.8066 0.7641 H 0 0 0 0 0 0 5.1808 2.5622 -0.6577 C 0 0 0 0 0 0 3.9931 2.5805 0.3034 C 0 0 0 0 0 0 2.9051 1.8288 -0.2263 O 0 0 0 0 0 0 4.2527 1.9151 1.6455 C 0 0 0 0 0 0 5.1197 2.7771 2.3863 O 0 0 0 0 0 0 2.8217 1.8091 2.1384 C 0 0 0 0 0 0 2.2682 3.0870 2.4698 O 0 0 0 0 0 0 2.8532 3.5403 3.0925 H 0 0 0 0 0 0 2.1702 1.2664 0.8610 C 0 0 0 0 0 0 5.5269 2.3139 3.6420 C 0 0 0 0 0 0 6.5060 3.3213 4.2599 C 0 0 0 0 0 0 7.6171 3.6000 3.3123 N 0 3 0 0 0 0 8.1941 4.3419 3.6794 H 0 0 0 0 0 0 8.1754 2.7675 3.1935 H 0 0 0 0 0 0 7.2361 3.8796 2.4204 H 0 0 0 0 0 0 7.0265 2.8180 5.6102 C 0 0 0 0 0 0 5.9825 2.8687 6.5735 O 0 0 0 0 0 0 5.5441 3.7294 6.5288 H 0 0 0 0 0 0 7.5545 1.3844 5.4997 C 0 0 0 0 0 0 8.7416 1.3542 4.7174 O 0 0 0 0 0 0 9.4580 1.7880 5.2014 H 0 0 0 0 0 0 6.4904 0.4929 4.8658 C 0 0 0 0 0 0 6.1177 1.0223 3.5786 O 0 0 0 0 0 0 6.9503 -0.9407 4.6676 C 0 0 0 0 0 0 8.2652 -1.0106 3.9923 N 0 3 0 0 0 0 8.9024 -1.5562 4.5526 H 0 0 0 0 0 0 8.1562 -1.4455 3.0884 H 0 0 0 0 0 0 8.6327 -0.0782 3.8755 H 0 0 0 0 0 0 -4.7399 -0.1637 1.1197 C 0 0 0 0 0 0 -1.4222 -0.4312 -0.5077 C 0 0 0 0 0 0 -1.4227 0.8192 -1.3838 C 0 0 0 0 0 0 -0.0369 1.1737 -1.7729 N 0 3 0 0 0 0 0.4432 1.5746 -0.9807 H 0 0 0 0 0 0 0.4499 0.3440 -2.0762 H 0 0 0 0 0 0 -0.0603 1.8444 -2.5269 H 0 0 0 0 0 0 -2.0497 1.9860 -0.6325 C 0 0 0 0 0 0 -2.1149 3.1201 -1.4834 O 0 0 0 0 0 0 -1.2245 3.3501 -1.7833 H 0 0 0 0 0 0 -3.4508 1.5989 -0.1648 C 0 0 0 0 0 0 -4.0163 2.6578 0.5971 O 0 0 0 0 0 0 -3.7191 2.5890 1.5146 H 0 0 0 0 0 0 -5.3277 -1.0754 0.1115 N 0 3 0 0 0 0 -4.6372 -1.2869 -0.5941 H 0 0 0 0 0 0 -5.6215 -1.9293 0.5615 H 0 0 0 0 0 0 -6.1238 -0.6310 -0.3196 H 0 0 0 0 0 0 -3.3714 0.3352 0.6896 C 0 0 0 0 0 0 -2.7403 -0.7272 -0.0539 O 0 0 0 0 0 0 1.5626 -3.1486 2.8690 C 0 0 0 0 0 0 2.3818 -4.3316 3.2192 N 0 3 0 0 0 0 3.0065 -4.0963 3.9755 H 0 0 0 0 0 0 1.7767 -5.0872 3.5056 H 0 0 0 0 0 0 2.9197 -4.6182 2.4153 H 0 0 0 0 0 0 0.3165 -3.5848 2.1067 C 0 0 0 0 0 0 -0.5347 -2.3779 1.7379 C 0 0 0 0 0 0 -1.7041 -2.8605 1.0170 N 0 3 0 0 0 0 -2.3430 -2.0954 0.8618 H 0 0 0 0 0 0 -1.4171 -3.2450 0.1289 H 0 0 0 0 0 0 -2.1622 -3.5761 1.5607 H 0 0 0 0 0 0 0.2783 -1.4157 0.8749 C 0 0 0 0 0 0 -0.5250 -0.2633 0.5538 O 0 0 0 0 0 0 1.5475 -0.9642 1.6107 C 0 0 0 0 0 0 2.3413 -0.1434 0.7328 O 0 0 0 0 0 0 2.3909 -2.1572 2.0533 C 0 0 0 0 0 0 3.4864 -1.6998 2.8350 O 0 0 0 0 0 0 4.1875 -2.3660 2.8295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -62.35193059 > <CHROM.1> 50.31187443,-173.40463238,-177.44161639,176.96239282,-53.43753336,-171.95546602 173.33193139,-47.55834382,69.02813051,-49.84562078,125.26221973,87.81427647 8.36696846,-138.65039471,-74.20884815,-58.68500432,-84.38815735,-160.24240383 172.92068595,-81.10859182,95.98270401,79.48810967,2.23341749,0.59713664,1.79653503 0.00639069,-0.42074146,-0.39150068 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -25.0677 > <SCORE.INTER> -28.1572 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.79067 > <SCORE.INTER.REPUL> 0.0736671 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.2373 > <SCORE.INTER.norm> -0.67041 > <SCORE.INTRA> 3.19714 > <SCORE.INTRA.DIHEDRAL> 8.64685 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.4484 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0688477 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.45404 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0761223 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.107573 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.162339 > <SCORE.SYSTEM.VDW> -0.188742 > <SCORE.SYSTEM.norm> -0.00256125 > <SCORE.heavy> 42 > <SCORE.norm> -0.596849 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.1469 -4.2732 2.6028 O 0 0 0 0 0 0 0.9060 -3.7073 3.3486 H 0 0 0 0 0 0 2.4458 -3.9103 2.1301 C 0 0 0 0 0 0 2.4493 -2.6083 1.3305 C 0 0 0 0 0 0 1.2824 -2.5125 0.5190 O 0 0 0 0 0 0 2.3886 -1.3452 2.1746 C 0 0 0 0 0 0 3.6627 -1.1937 2.8046 O 0 0 0 0 0 0 2.0505 -0.3467 1.0834 C 0 0 0 0 0 0 3.1474 -0.1313 0.1893 O 0 0 0 0 0 0 2.8982 0.5266 -0.4744 H 0 0 0 0 0 0 0.9401 -1.1336 0.3773 C 0 0 0 0 0 0 3.7694 -0.1624 3.7439 C 0 0 0 0 0 0 3.9756 1.1702 3.0111 C 0 0 0 0 0 0 5.1247 1.0647 2.0737 N 0 3 0 0 0 0 5.9268 0.6998 2.5649 H 0 0 0 0 0 0 4.8843 0.4442 1.3147 H 0 0 0 0 0 0 5.3426 1.9787 1.7049 H 0 0 0 0 0 0 4.1624 2.3180 4.0087 C 0 0 0 0 0 0 2.9299 2.5868 4.6639 O 0 0 0 0 0 0 2.6192 1.7858 5.1075 H 0 0 0 0 0 0 5.2338 1.9773 5.0491 C 0 0 0 0 0 0 6.5174 1.9299 4.4390 O 0 0 0 0 0 0 6.7871 2.8235 4.1855 H 0 0 0 0 0 0 4.9137 0.6316 5.6938 C 0 0 0 0 0 0 4.8197 -0.3839 4.6761 O 0 0 0 0 0 0 5.9572 0.1879 6.7038 C 0 0 0 0 0 0 5.4009 -0.7637 7.6911 N 0 3 0 0 0 0 5.7792 -0.5608 8.6039 H 0 0 0 0 0 0 4.3963 -0.6729 7.7164 H 0 0 0 0 0 0 5.6475 -1.7053 7.4258 H 0 0 0 0 0 0 -6.5449 -2.3217 3.7441 C 0 0 0 0 0 0 -3.0144 -2.0951 2.6433 C 0 0 0 0 0 0 -2.6272 -3.5711 2.5918 C 0 0 0 0 0 0 -1.4243 -3.7568 1.7455 N 0 3 0 0 0 0 -1.6022 -4.4771 1.0610 H 0 0 0 0 0 0 -1.2077 -2.8917 1.2745 H 0 0 0 0 0 0 -0.6439 -4.0287 2.3251 H 0 0 0 0 0 0 -3.7751 -4.3953 2.0245 C 0 0 0 0 0 0 -3.4325 -5.7724 2.0541 O 0 0 0 0 0 0 -3.1970 -6.0269 2.9571 H 0 0 0 0 0 0 -5.0367 -4.1499 2.8491 C 0 0 0 0 0 0 -6.1300 -4.8622 2.2844 O 0 0 0 0 0 0 -6.2401 -4.6029 1.3593 H 0 0 0 0 0 0 -6.1726 -2.2789 5.1768 N 0 3 0 0 0 0 -6.9940 -2.4350 5.7427 H 0 0 0 0 0 0 -5.4905 -2.9973 5.3683 H 0 0 0 0 0 0 -5.7805 -1.3757 5.3951 H 0 0 0 0 0 0 -5.3503 -2.6551 2.8674 C 0 0 0 0 0 0 -4.2217 -1.9179 3.3796 O 0 0 0 0 0 0 -1.9175 1.9947 -0.6038 C 0 0 0 0 0 0 -1.4207 3.3749 -0.8081 N 0 3 0 0 0 0 -2.0293 4.0251 -0.3341 H 0 0 0 0 0 0 -0.4865 3.4551 -0.4344 H 0 0 0 0 0 0 -1.4071 3.5848 -1.7948 H 0 0 0 0 0 0 -3.1729 2.0155 0.2609 C 0 0 0 0 0 0 -3.6939 0.6022 0.4814 C 0 0 0 0 0 0 -4.8885 0.6914 1.3091 N 0 3 0 0 0 0 -5.5471 1.3249 0.8819 H 0 0 0 0 0 0 -5.3077 -0.2229 1.3948 H 0 0 0 0 0 0 -4.6381 1.0334 2.2244 H 0 0 0 0 0 0 -2.6212 -0.2441 1.1628 C 0 0 0 0 0 0 -3.1116 -1.5871 1.3423 O 0 0 0 0 0 0 -1.3379 -0.2776 0.3212 C 0 0 0 0 0 0 -0.3154 -0.9946 1.0389 O 0 0 0 0 0 0 -0.8266 1.1302 0.0261 C 0 0 0 0 0 0 0.2862 1.0557 -0.8552 O 0 0 0 0 0 0 0.6886 1.9309 -0.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -174.26269092 > <CHROM.1> -74.97810144,-38.08713783,-173.37570090,-80.17707634,-178.52503008,-132.54355418 -51.25946923,57.81124985,69.87221221,156.28145197,-140.65164835,79.78186294 -156.97699977,-141.53286745,-128.65747159,55.67530917,-56.23143841,-0.43055836 54.35562333,-127.76966601,179.01038504,65.87674918,0.04937114,-0.88978791 2.39601526,-0.12717319,0.35430514,2.49636535 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -24.6437 > <SCORE.INTER> -31.3217 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.87539 > <SCORE.INTER.REPUL> 1.90611 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.876 > <SCORE.INTER.norm> -0.745755 > <SCORE.INTRA> 6.83937 > <SCORE.INTRA.DIHEDRAL> 16.4398 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.557 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.91326 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.162842 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.161303 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.291231 > <SCORE.SYSTEM.VDW> -0.306918 > <SCORE.SYSTEM.norm> -0.00384055 > <SCORE.heavy> 42 > <SCORE.norm> -0.586754 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.2388 -5.0312 2.7714 O 0 0 0 0 0 0 1.7285 -5.6118 3.3518 H 0 0 0 0 0 0 1.8041 -3.6813 2.9469 C 0 0 0 0 0 0 2.1573 -2.7804 1.7643 C 0 0 0 0 0 0 1.0662 -2.6960 0.8522 O 0 0 0 0 0 0 2.4169 -1.3274 2.1289 C 0 0 0 0 0 0 3.6782 -1.2767 2.7996 O 0 0 0 0 0 0 2.3649 -0.7212 0.7391 C 0 0 0 0 0 0 3.4915 -1.1004 -0.0584 O 0 0 0 0 0 0 4.3016 -0.7582 0.3443 H 0 0 0 0 0 0 1.0970 -1.4136 0.2253 C 0 0 0 0 0 0 4.1559 -0.0021 3.1228 C 0 0 0 0 0 0 5.6890 -0.0367 3.1839 C 0 0 0 0 0 0 6.1389 -1.1176 4.1001 N 0 3 0 0 0 0 5.4454 -1.8500 4.1222 H 0 0 0 0 0 0 7.0156 -1.4947 3.7712 H 0 0 0 0 0 0 6.2616 -0.7417 5.0288 H 0 0 0 0 0 0 6.2492 1.3274 3.5996 C 0 0 0 0 0 0 6.0671 2.2607 2.5430 O 0 0 0 0 0 0 6.4550 1.9076 1.7307 H 0 0 0 0 0 0 5.5610 1.8449 4.8665 C 0 0 0 0 0 0 5.9214 1.0455 5.9860 O 0 0 0 0 0 0 5.6681 1.4997 6.8015 H 0 0 0 0 0 0 4.0472 1.8203 4.6748 C 0 0 0 0 0 0 3.6211 0.4835 4.3473 O 0 0 0 0 0 0 3.2801 2.2681 5.9065 C 0 0 0 0 0 0 3.1408 1.1778 6.8972 N 0 3 0 0 0 0 3.1395 0.2886 6.4208 H 0 0 0 0 0 0 3.9142 1.2107 7.5443 H 0 0 0 0 0 0 2.2743 1.2911 7.4016 H 0 0 0 0 0 0 -6.0799 -0.6121 2.7058 C 0 0 0 0 0 0 -2.9249 -1.9131 1.2634 C 0 0 0 0 0 0 -3.2822 -3.3823 1.0517 C 0 0 0 0 0 0 -2.3568 -3.9994 0.0718 N 0 3 0 0 0 0 -1.4500 -4.1241 0.4973 H 0 0 0 0 0 0 -2.7195 -4.8957 -0.2150 H 0 0 0 0 0 0 -2.2704 -3.3980 -0.7343 H 0 0 0 0 0 0 -4.7120 -3.5065 0.5425 C 0 0 0 0 0 0 -5.0576 -4.8780 0.4239 O 0 0 0 0 0 0 -5.9779 -4.9551 0.1362 H 0 0 0 0 0 0 -5.6623 -2.8071 1.5120 C 0 0 0 0 0 0 -6.9910 -2.8586 1.0087 O 0 0 0 0 0 0 -7.0600 -2.2990 0.2232 H 0 0 0 0 0 0 -5.7678 -1.0455 4.0870 N 0 3 0 0 0 0 -4.7936 -1.3036 4.1467 H 0 0 0 0 0 0 -5.9553 -0.2885 4.7272 H 0 0 0 0 0 0 -6.3413 -1.8395 4.3275 H 0 0 0 0 0 0 -5.2330 -1.3514 1.6846 C 0 0 0 0 0 0 -3.8642 -1.2880 2.1341 O 0 0 0 0 0 0 -0.9934 2.3190 -1.3105 C 0 0 0 0 0 0 -0.4251 3.6865 -1.2981 N 0 3 0 0 0 0 -1.1741 4.3619 -1.2740 H 0 0 0 0 0 0 0.1576 3.8014 -0.4819 H 0 0 0 0 0 0 0.1290 3.8281 -2.1291 H 0 0 0 0 0 0 -2.4618 2.3612 -0.9030 C 0 0 0 0 0 0 -3.0590 0.9610 -0.9092 C 0 0 0 0 0 0 -4.4563 1.0704 -0.5146 N 0 3 0 0 0 0 -4.5331 0.9606 0.4853 H 0 0 0 0 0 0 -4.8118 1.9765 -0.7821 H 0 0 0 0 0 0 -4.9925 0.3501 -0.9742 H 0 0 0 0 0 0 -2.2885 0.0656 0.0583 C 0 0 0 0 0 0 -2.8418 -1.2645 0.0255 O 0 0 0 0 0 0 -0.8016 0.0092 -0.3188 C 0 0 0 0 0 0 -0.0873 -0.7560 0.6705 O 0 0 0 0 0 0 -0.1892 1.4060 -0.3864 C 0 0 0 0 0 0 1.1487 1.3151 -0.8579 O 0 0 0 0 0 0 1.5718 2.1827 -0.7985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -174.86605145 > <CHROM.1> -159.08206132,94.79349054,174.86830353,-152.85571550,-63.12397818,-138.96692569 27.72873974,-54.27931675,165.99719299,-81.49248512,-28.75192617,72.73487497 31.82840511,-169.72246348,72.54408555,177.63102155,-68.86524899,-15.43019222 -91.52284792,-140.69729846,152.65437692,64.69269667,0.14386308,-0.62622294 1.78946198,-0.04808126,0.38503789,2.64347019 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -23.8119 > <SCORE.INTER> -35.5639 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.63125 > <SCORE.INTER.REPUL> 1.99328 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -33.984 > <SCORE.INTER.norm> -0.846759 > <SCORE.INTRA> 11.9252 > <SCORE.INTRA.DIHEDRAL> 15.8442 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.269983 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.08516 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.283933 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.173227 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.260506 > <SCORE.SYSTEM.VDW> -0.30348 > <SCORE.SYSTEM.norm> -0.00412445 > <SCORE.heavy> 42 > <SCORE.norm> -0.56695 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.8203 -0.0945 -1.0946 O 0 0 0 0 0 0 4.9947 -0.0915 -0.1438 H 0 0 0 0 0 0 3.4453 0.2175 -1.3272 C 0 0 0 0 0 0 2.9367 1.3658 -0.4568 C 0 0 0 0 0 0 1.5834 1.6774 -0.7747 O 0 0 0 0 0 0 2.8806 1.0574 1.0309 C 0 0 0 0 0 0 4.2272 1.0280 1.5096 O 0 0 0 0 0 0 2.0272 2.2273 1.4836 C 0 0 0 0 0 0 2.7284 3.4724 1.3989 O 0 0 0 0 0 0 2.9742 3.6423 0.4789 H 0 0 0 0 0 0 0.9395 2.1591 0.4051 C 0 0 0 0 0 0 4.4262 0.4322 2.7597 C 0 0 0 0 0 0 3.8432 1.3398 3.8513 C 0 0 0 0 0 0 4.3988 2.7129 3.7239 N 0 3 0 0 0 0 4.4960 3.1227 4.6407 H 0 0 0 0 0 0 5.3029 2.6703 3.2772 H 0 0 0 0 0 0 3.7746 3.2777 3.1670 H 0 0 0 0 0 0 4.0993 0.7525 5.2431 C 0 0 0 0 0 0 3.2933 -0.4034 5.4294 O 0 0 0 0 0 0 3.4985 -1.0535 4.7436 H 0 0 0 0 0 0 5.5751 0.3848 5.4250 C 0 0 0 0 0 0 6.3750 1.5596 5.4696 O 0 0 0 0 0 0 6.3908 1.9723 4.5949 H 0 0 0 0 0 0 6.0269 -0.5095 4.2739 C 0 0 0 0 0 0 5.7974 0.1612 3.0195 O 0 0 0 0 0 0 7.4978 -0.8801 4.3450 C 0 0 0 0 0 0 7.8526 -1.4856 5.6478 N 0 3 0 0 0 0 8.8264 -1.7488 5.6422 H 0 0 0 0 0 0 7.6901 -0.8162 6.3850 H 0 0 0 0 0 0 7.2832 -2.3037 5.8040 H 0 0 0 0 0 0 -3.3554 -2.6688 3.4639 C 0 0 0 0 0 0 -0.4148 -1.7287 1.4154 C 0 0 0 0 0 0 0.3624 -3.0427 1.3962 C 0 0 0 0 0 0 1.3284 -3.0511 0.2718 N 0 3 0 0 0 0 1.2837 -3.9402 -0.2040 H 0 0 0 0 0 0 1.0983 -2.3120 -0.3748 H 0 0 0 0 0 0 2.2616 -2.9070 0.6289 H 0 0 0 0 0 0 -0.5957 -4.2169 1.2466 C 0 0 0 0 0 0 0.1307 -5.4347 1.3081 O 0 0 0 0 0 0 -0.4553 -6.1714 1.0854 H 0 0 0 0 0 0 -1.6387 -4.1704 2.3610 C 0 0 0 0 0 0 -2.5782 -5.2235 2.1885 O 0 0 0 0 0 0 -2.1480 -6.0713 2.3651 H 0 0 0 0 0 0 -4.4764 -3.6287 3.3417 N 0 3 0 0 0 0 -5.0893 -3.3369 2.5943 H 0 0 0 0 0 0 -4.1116 -4.5472 3.1385 H 0 0 0 0 0 0 -4.9918 -3.6553 4.2081 H 0 0 0 0 0 0 -2.3611 -2.8250 2.3264 C 0 0 0 0 0 0 -1.4087 -1.7477 2.4366 O 0 0 0 0 0 0 -3.0223 1.8338 -1.5169 C 0 0 0 0 0 0 -3.9125 3.0120 -1.6309 N 0 3 0 0 0 0 -3.6801 3.6801 -0.9116 H 0 0 0 0 0 0 -3.7916 3.4386 -2.5377 H 0 0 0 0 0 0 -4.8721 2.7204 -1.5220 H 0 0 0 0 0 0 -3.8282 0.6109 -1.0936 C 0 0 0 0 0 0 -2.9251 -0.6082 -0.9701 C 0 0 0 0 0 0 -3.7519 -1.7367 -0.5665 N 0 3 0 0 0 0 -4.5197 -1.4062 -0.0018 H 0 0 0 0 0 0 -4.1129 -2.2002 -1.3874 H 0 0 0 0 0 0 -3.1958 -2.3861 -0.0312 H 0 0 0 0 0 0 -1.8307 -0.3391 0.0602 C 0 0 0 0 0 0 -0.9639 -1.4866 0.1505 O 0 0 0 0 0 0 -1.0054 0.8944 -0.3318 C 0 0 0 0 0 0 -0.0529 1.1817 0.7098 O 0 0 0 0 0 0 -1.8929 2.1208 -0.5288 C 0 0 0 0 0 0 -1.1068 3.2030 -1.0096 O 0 0 0 0 0 0 -1.6422 4.0082 -1.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 63.90618481 > <CHROM.1> 43.14776387,177.16733538,-164.20262900,-70.86292871,61.45150221,-56.24272792 -146.16383416,58.56465849,-69.48098810,54.03829374,177.86867569,-65.83349102 -73.46202930,174.37945725,-135.05724742,-171.82062090,69.48582799,112.63708064 -30.83481843,-147.38004283,169.90995463,64.96448863,1.09992931,-0.29695949 1.59048847,-0.03794358,-0.43604659,-0.54001734 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -23.6857 > <SCORE.INTER> -26.4061 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.70087 > <SCORE.INTER.REPUL> 1.77442 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.8953 > <SCORE.INTER.norm> -0.628718 > <SCORE.INTRA> 2.58089 > <SCORE.INTRA.DIHEDRAL> -1.28437 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.893394 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.26062 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0614499 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.139587 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.208304 > <SCORE.SYSTEM.POLAR> -0.000353197 > <SCORE.SYSTEM.VDW> 0.0366357 > <SCORE.SYSTEM.norm> 0.0033235 > <SCORE.heavy> 42 > <SCORE.norm> -0.563944 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.5180 -3.6898 3.1282 O 0 0 0 0 0 0 3.6275 -2.7854 3.4515 H 0 0 0 0 0 0 2.3784 -3.7532 2.2684 C 0 0 0 0 0 0 2.3407 -2.6232 1.2406 C 0 0 0 0 0 0 1.1029 -2.6251 0.5352 O 0 0 0 0 0 0 2.3991 -1.2243 1.8333 C 0 0 0 0 0 0 3.7327 -1.0182 2.3049 O 0 0 0 0 0 0 1.9843 -0.4304 0.6088 C 0 0 0 0 0 0 2.9939 -0.4352 -0.4059 O 0 0 0 0 0 0 3.0896 -1.3296 -0.7616 H 0 0 0 0 0 0 0.7879 -1.2819 0.1678 C 0 0 0 0 0 0 4.4387 0.0389 1.7207 C 0 0 0 0 0 0 5.7739 0.2227 2.4549 C 0 0 0 0 0 0 5.5373 0.3680 3.9154 N 0 3 0 0 0 0 4.8130 -0.2723 4.2040 H 0 0 0 0 0 0 6.3885 0.1606 4.4167 H 0 0 0 0 0 0 5.2502 1.3144 4.1169 H 0 0 0 0 0 0 6.5496 1.4150 1.8857 C 0 0 0 0 0 0 7.0270 1.0974 0.5851 O 0 0 0 0 0 0 6.2780 0.9023 0.0055 H 0 0 0 0 0 0 5.6688 2.6664 1.8184 C 0 0 0 0 0 0 5.3700 3.1313 3.1286 O 0 0 0 0 0 0 4.7819 3.8971 3.0728 H 0 0 0 0 0 0 4.3767 2.3450 1.0727 C 0 0 0 0 0 0 3.6991 1.2530 1.7242 O 0 0 0 0 0 0 3.4160 3.5192 1.0052 C 0 0 0 0 0 0 2.4454 3.3758 -0.1026 N 0 3 0 0 0 0 1.8664 4.2004 -0.1512 H 0 0 0 0 0 0 2.9430 3.2633 -0.9731 H 0 0 0 0 0 0 1.8660 2.5663 0.0613 H 0 0 0 0 0 0 -3.3843 -3.1491 4.8080 C 0 0 0 0 0 0 -2.4273 -2.3950 1.3091 C 0 0 0 0 0 0 -2.9205 -3.6495 0.5924 C 0 0 0 0 0 0 -3.0676 -3.3870 -0.8592 N 0 3 0 0 0 0 -3.6600 -4.0931 -1.2707 H 0 0 0 0 0 0 -3.4830 -2.4782 -0.9961 H 0 0 0 0 0 0 -2.1594 -3.4114 -1.2992 H 0 0 0 0 0 0 -4.2624 -4.0872 1.1642 C 0 0 0 0 0 0 -4.6725 -5.2963 0.5442 O 0 0 0 0 0 0 -4.0291 -5.9923 0.7373 H 0 0 0 0 0 0 -4.1342 -4.2874 2.6726 C 0 0 0 0 0 0 -5.3992 -4.6290 3.2245 O 0 0 0 0 0 0 -5.6921 -5.4753 2.8597 H 0 0 0 0 0 0 -2.4230 -4.2373 5.0988 N 0 3 0 0 0 0 -2.6557 -5.0489 4.5451 H 0 0 0 0 0 0 -1.4892 -3.9307 4.8705 H 0 0 0 0 0 0 -2.4696 -4.4739 6.0781 H 0 0 0 0 0 0 -3.6226 -2.9997 3.3155 C 0 0 0 0 0 0 -2.3698 -2.6103 2.7167 O 0 0 0 0 0 0 -1.6035 2.4149 -0.2426 C 0 0 0 0 0 0 -0.9674 3.7506 -0.1743 N 0 3 0 0 0 0 -1.6817 4.4628 -0.1556 H 0 0 0 0 0 0 -0.4072 3.8142 0.6630 H 0 0 0 0 0 0 -0.3795 3.8850 -0.9830 H 0 0 0 0 0 0 -2.9011 2.4142 0.5575 C 0 0 0 0 0 0 -3.5653 1.0457 0.4981 C 0 0 0 0 0 0 -4.7939 1.1122 1.2768 N 0 3 0 0 0 0 -4.5742 1.3507 2.2320 H 0 0 0 0 0 0 -5.4028 1.8157 0.8855 H 0 0 0 0 0 0 -5.2562 0.2160 1.2517 H 0 0 0 0 0 0 -2.6201 -0.0130 1.0613 C 0 0 0 0 0 0 -3.2449 -1.3086 0.9755 O 0 0 0 0 0 0 -1.2974 -0.0316 0.2827 C 0 0 0 0 0 0 -0.3921 -0.9647 0.9027 O 0 0 0 0 0 0 -0.6388 1.3456 0.2674 C 0 0 0 0 0 0 0.5131 1.3113 -0.5647 O 0 0 0 0 0 0 0.2462 1.1424 -1.4788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -57.35016900 > <CHROM.1> 46.74200265,-172.03880216,119.40300567,173.23377881,67.06975316,-149.23016860 40.02989437,60.40353892,-177.49629073,158.70608629,-176.33281666,57.62218139 -45.15658773,-153.69571625,-161.83547413,62.05534777,63.41458645,-34.97006659 -60.15213011,172.63901096,169.03406528,-57.40933290,0.36934972,-0.65863782 1.44144499,-0.44818047,0.16573617,2.75409067 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -23.2101 > <SCORE.INTER> -29.8428 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.73205 > <SCORE.INTER.REPUL> 0.793774 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.7227 > <SCORE.INTER.norm> -0.710542 > <SCORE.INTRA> 6.68809 > <SCORE.INTRA.DIHEDRAL> -0.860694 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.881533 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 10.1156 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.15924 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.055437 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.169393 > <SCORE.SYSTEM.VDW> -0.140134 > <SCORE.SYSTEM.norm> -0.00131993 > <SCORE.heavy> 42 > <SCORE.norm> -0.552622 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -2.8740 -0.8992 0.7050 O 0 0 0 0 0 0 -3.1348 -1.0821 1.6177 H 0 0 0 0 0 0 -2.4605 -2.1137 0.0757 C 0 0 0 0 0 0 -1.3873 -2.8616 0.8654 C 0 0 0 0 0 0 -0.0880 -2.3894 0.5213 O 0 0 0 0 0 0 -1.4447 -2.6513 2.3701 C 0 0 0 0 0 0 -2.5826 -3.3672 2.8559 O 0 0 0 0 0 0 -0.0843 -3.2118 2.7400 C 0 0 0 0 0 0 -0.0223 -4.6325 2.5759 O 0 0 0 0 0 0 -0.7641 -5.0436 3.0410 H 0 0 0 0 0 0 0.7590 -2.5184 1.6634 C 0 0 0 0 0 0 -3.4478 -2.6572 3.6953 C 0 0 0 0 0 0 -4.3667 -3.6449 4.4270 C 0 0 0 0 0 0 -5.0450 -4.5332 3.4466 N 0 3 0 0 0 0 -5.4937 -5.2931 3.9356 H 0 0 0 0 0 0 -5.7384 -4.0052 2.9373 H 0 0 0 0 0 0 -4.3633 -4.9038 2.8011 H 0 0 0 0 0 0 -5.3748 -2.9011 5.3089 C 0 0 0 0 0 0 -4.7024 -2.3230 6.4199 O 0 0 0 0 0 0 -4.0723 -1.6601 6.1061 H 0 0 0 0 0 0 -6.0978 -1.8057 4.5191 C 0 0 0 0 0 0 -6.9571 -2.3844 3.5451 O 0 0 0 0 0 0 -7.7855 -2.6541 3.9653 H 0 0 0 0 0 0 -5.0732 -0.9024 3.8386 C 0 0 0 0 0 0 -4.2176 -1.6922 2.9900 O 0 0 0 0 0 0 -5.7049 0.1841 2.9861 C 0 0 0 0 0 0 -4.7261 0.8017 2.0640 N 0 3 0 0 0 0 -5.1328 1.6231 1.6427 H 0 0 0 0 0 0 -3.8983 1.0631 2.5782 H 0 0 0 0 0 0 -4.4801 0.1400 1.3432 H 0 0 0 0 0 0 0.0768 4.7419 1.0658 C 0 0 0 0 0 0 0.2871 1.1198 0.3155 C 0 0 0 0 0 0 -0.4278 1.0566 -1.0321 C 0 0 0 0 0 0 -0.0698 -0.1929 -1.7448 N 0 3 0 0 0 0 -0.7080 -0.3366 -2.5136 H 0 0 0 0 0 0 0.8718 -0.1202 -2.0988 H 0 0 0 0 0 0 -0.1301 -0.9731 -1.1071 H 0 0 0 0 0 0 -0.0400 2.2546 -1.8886 C 0 0 0 0 0 0 -0.7693 2.2256 -3.1058 O 0 0 0 0 0 0 -0.6858 3.0795 -3.5524 H 0 0 0 0 0 0 -0.3384 3.5446 -1.1279 C 0 0 0 0 0 0 0.0848 4.6661 -1.8925 O 0 0 0 0 0 0 1.0097 4.5502 -2.1497 H 0 0 0 0 0 0 0.4884 4.5393 2.4738 N 0 3 0 0 0 0 0.4808 3.5527 2.6880 H 0 0 0 0 0 0 1.4190 4.9056 2.6079 H 0 0 0 0 0 0 -0.1540 5.0208 3.0842 H 0 0 0 0 0 0 0.3961 3.5276 0.2113 C 0 0 0 0 0 0 0.0210 2.3586 0.9679 O 0 0 0 0 0 0 4.7178 -0.4432 2.7528 C 0 0 0 0 0 0 5.5217 -0.6312 3.9824 N 0 3 0 0 0 0 6.4299 -0.2098 3.8583 H 0 0 0 0 0 0 5.0519 -0.1943 4.7617 H 0 0 0 0 0 0 5.6305 -1.6173 4.1656 H 0 0 0 0 0 0 4.6713 1.0346 2.3816 C 0 0 0 0 0 0 3.8458 1.2433 1.1197 C 0 0 0 0 0 0 3.8421 2.6682 0.8198 N 0 3 0 0 0 0 3.6648 3.1894 1.6651 H 0 0 0 0 0 0 4.7392 2.9349 0.4416 H 0 0 0 0 0 0 3.1201 2.8673 0.1442 H 0 0 0 0 0 0 2.4249 0.7296 1.3402 C 0 0 0 0 0 0 1.6584 0.9049 0.1327 O 0 0 0 0 0 0 2.4369 -0.7561 1.7260 C 0 0 0 0 0 0 1.0942 -1.1813 2.0279 O 0 0 0 0 0 0 3.3122 -1.0080 2.9511 C 0 0 0 0 0 0 3.3938 -2.4057 3.1966 O 0 0 0 0 0 0 3.6580 -2.5576 4.1144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.64966821 > <CHROM.1> -53.05029809,-86.68493416,-130.47826759,-164.29551006,-51.84325420,-106.35736851 168.47794573,63.60445226,81.21587435,-164.56967421,-169.59180977,164.54195736 -26.80516261,-170.68308890,166.13767325,166.68736171,-52.95986006,-53.95092282 -45.36664449,-149.76251056,145.22030009,78.22761391,-0.71310050,-0.38544996 1.76164628,2.48524941,-0.00141336,2.53026495 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -23.1495 > <SCORE.INTER> -22.8306 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.75616 > <SCORE.INTER.REPUL> 1.62401 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -25.7797 > <SCORE.INTER.norm> -0.543587 > <SCORE.INTRA> -0.430659 > <SCORE.INTRA.DIHEDRAL> 13.1065 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -2.20021 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.496836 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> -0.0102538 > <SCORE.RESTR> 0.0345088 > <SCORE.RESTR.CAVITY> 0.0345088 > <SCORE.RESTR.norm> 0.000821638 > <SCORE.SYSTEM> 0.0772462 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.14902 > <SCORE.SYSTEM.POLAR> -0.00295834 > <SCORE.SYSTEM.VDW> 0.0127943 > <SCORE.SYSTEM.norm> 0.0018392 > <SCORE.heavy> 42 > <SCORE.norm> -0.55118 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -5.7899 -1.3740 3.9810 O 0 0 0 0 0 0 -5.2387 -2.1122 4.2736 H 0 0 0 0 0 0 -4.9900 -0.4438 3.2483 C 0 0 0 0 0 0 -4.4578 -1.0163 1.9354 C 0 0 0 0 0 0 -3.3572 -0.2469 1.4599 O 0 0 0 0 0 0 -3.8794 -2.4182 2.0429 C 0 0 0 0 0 0 -4.9761 -3.3177 2.2206 O 0 0 0 0 0 0 -3.1620 -2.4818 0.7075 C 0 0 0 0 0 0 -4.0744 -2.5508 -0.3934 O 0 0 0 0 0 0 -4.4078 -3.4546 -0.4799 H 0 0 0 0 0 0 -2.4768 -1.1105 0.7406 C 0 0 0 0 0 0 -4.7201 -4.4616 2.9843 C 0 0 0 0 0 0 -5.8685 -5.4624 2.7972 C 0 0 0 0 0 0 -7.1705 -4.8046 3.0841 N 0 3 0 0 0 0 -7.2348 -4.6020 4.0703 H 0 0 0 0 0 0 -7.2363 -3.9448 2.5594 H 0 0 0 0 0 0 -7.9243 -5.4203 2.8169 H 0 0 0 0 0 0 -5.6573 -6.7041 3.6695 C 0 0 0 0 0 0 -4.5773 -7.4716 3.1546 O 0 0 0 0 0 0 -4.4718 -8.2746 3.6827 H 0 0 0 0 0 0 -5.3653 -6.3161 5.1222 C 0 0 0 0 0 0 -6.5221 -5.7491 5.7242 O 0 0 0 0 0 0 -7.1856 -6.4395 5.8611 H 0 0 0 0 0 0 -4.2131 -5.3163 5.1647 C 0 0 0 0 0 0 -4.5401 -4.1647 4.3629 O 0 0 0 0 0 0 -3.8900 -4.8338 6.5679 C 0 0 0 0 0 0 -2.6913 -3.9664 6.5915 N 0 3 0 0 0 0 -1.8840 -4.5007 6.3080 H 0 0 0 0 0 0 -2.8227 -3.1941 5.9557 H 0 0 0 0 0 0 -2.5507 -3.6134 7.5261 H 0 0 0 0 0 0 3.0225 2.9108 1.2434 C 0 0 0 0 0 0 0.0493 1.1073 -0.0350 C 0 0 0 0 0 0 -0.3077 1.9553 -1.2534 C 0 0 0 0 0 0 -1.1676 1.1832 -2.1819 N 0 3 0 0 0 0 -2.0568 0.9976 -1.7415 H 0 0 0 0 0 0 -1.3151 1.7162 -3.0253 H 0 0 0 0 0 0 -0.7164 0.3097 -2.4106 H 0 0 0 0 0 0 0.9583 2.3881 -1.9807 C 0 0 0 0 0 0 0.6175 3.2386 -3.0646 O 0 0 0 0 0 0 1.4091 3.4281 -3.5872 H 0 0 0 0 0 0 1.8812 3.1198 -1.0087 C 0 0 0 0 0 0 3.0953 3.4664 -1.6624 O 0 0 0 0 0 0 2.9155 4.1231 -2.3490 H 0 0 0 0 0 0 2.7844 2.3407 2.5893 N 0 3 0 0 0 0 2.9328 3.0542 3.2880 H 0 0 0 0 0 0 1.8351 2.0040 2.6485 H 0 0 0 0 0 0 3.4231 1.5765 2.7482 H 0 0 0 0 0 0 2.1795 2.2175 0.1872 C 0 0 0 0 0 0 0.9494 1.8085 0.8189 O 0 0 0 0 0 0 1.4460 -3.7401 1.5952 C 0 0 0 0 0 0 1.8649 -4.6727 2.6667 N 0 3 0 0 0 0 2.5976 -5.2742 2.3216 H 0 0 0 0 0 0 2.2067 -4.1457 3.4569 H 0 0 0 0 0 0 1.0761 -5.2330 2.9523 H 0 0 0 0 0 0 2.5953 -2.8031 1.2412 C 0 0 0 0 0 0 2.1780 -1.8365 0.1418 C 0 0 0 0 0 0 3.3149 -0.9747 -0.1495 N 0 3 0 0 0 0 4.0688 -1.5286 -0.5270 H 0 0 0 0 0 0 3.0423 -0.2737 -0.8227 H 0 0 0 0 0 0 3.6211 -0.5241 0.6995 H 0 0 0 0 0 0 0.9764 -1.0153 0.6035 C 0 0 0 0 0 0 0.5703 -0.1232 -0.4527 O 0 0 0 0 0 0 -0.1974 -1.9308 0.9778 C 0 0 0 0 0 0 -1.2743 -1.1337 1.5065 O 0 0 0 0 0 0 0.2090 -2.9571 2.0324 C 0 0 0 0 0 0 -0.8670 -3.8585 2.2566 O 0 0 0 0 0 0 -1.0946 -4.3023 1.4280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 59.61458922 > <CHROM.1> 65.84110316,-161.61078038,-148.56771980,-166.51152373,-78.70092527,-179.06123112 -69.03450023,-177.44899731,70.63344812,174.65588084,-64.09939760,153.19381049 -150.46996287,178.76976969,65.99405436,-173.36829802,66.58053840,-64.99823868 64.57264564,-146.83376252,115.00478432,-63.17836200,-1.61749325,-1.75151196 1.70720519,2.26834645,-0.00669420,2.53271194 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -22.3181 > <SCORE.INTER> -23.724 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -3.43257 > <SCORE.INTER.REPUL> 0.353953 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.223 > <SCORE.INTER.norm> -0.564857 > <SCORE.INTRA> 1.23239 > <SCORE.INTRA.DIHEDRAL> 2.46642 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.0394864 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -0.135072 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0293427 > <SCORE.RESTR> 0.13231 > <SCORE.RESTR.CAVITY> 0.13231 > <SCORE.RESTR.norm> 0.00315024 > <SCORE.SYSTEM> 0.0411674 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136812 > <SCORE.SYSTEM.POLAR> -0.00698348 > <SCORE.SYSTEM.VDW> -0.00349468 > <SCORE.SYSTEM.norm> 0.000980177 > <SCORE.heavy> 42 > <SCORE.norm> -0.531384 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.7648 2.7065 -0.0050 O 0 0 0 0 0 0 4.1874 2.8651 -0.7639 H 0 0 0 0 0 0 4.5664 3.7350 0.9670 C 0 0 0 0 0 0 3.1263 3.8115 1.4719 C 0 0 0 0 0 0 2.2231 4.0143 0.3890 O 0 0 0 0 0 0 2.6116 2.5347 2.1173 C 0 0 0 0 0 0 3.2592 2.4090 3.3854 O 0 0 0 0 0 0 1.1305 2.8626 2.1436 C 0 0 0 0 0 0 0.8221 3.8940 3.0871 O 0 0 0 0 0 0 -0.1104 4.1375 3.0055 H 0 0 0 0 0 0 0.9792 3.3928 0.7130 C 0 0 0 0 0 0 4.0090 1.2447 3.5842 C 0 0 0 0 0 0 4.3646 1.1195 5.0719 C 0 0 0 0 0 0 5.0196 2.3668 5.5467 N 0 3 0 0 0 0 5.9801 2.3805 5.2382 H 0 0 0 0 0 0 4.5339 3.1670 5.1692 H 0 0 0 0 0 0 4.9892 2.3996 6.5550 H 0 0 0 0 0 0 5.2425 -0.1112 5.3211 C 0 0 0 0 0 0 4.4686 -1.2917 5.1541 O 0 0 0 0 0 0 3.8177 -1.3540 5.8664 H 0 0 0 0 0 0 6.4379 -0.1406 4.3638 C 0 0 0 0 0 0 7.3434 0.9116 4.6718 O 0 0 0 0 0 0 8.1305 0.8331 4.1150 H 0 0 0 0 0 0 5.9472 -0.0010 2.9255 C 0 0 0 0 0 0 5.1866 1.2150 2.7882 O 0 0 0 0 0 0 7.0744 0.0340 1.9086 C 0 0 0 0 0 0 6.5669 0.1777 0.5260 N 0 3 0 0 0 0 7.3426 0.3116 -0.1048 H 0 0 0 0 0 0 6.0620 -0.6559 0.2649 H 0 0 0 0 0 0 5.9503 0.9747 0.4759 H 0 0 0 0 0 0 2.0606 -1.1286 0.2423 C 0 0 0 0 0 0 -1.4416 -0.1055 -0.4019 C 0 0 0 0 0 0 -2.2054 -1.3041 0.1558 C 0 0 0 0 0 0 -3.6139 -0.9323 0.4306 N 0 3 0 0 0 0 -4.1284 -1.7517 0.7184 H 0 0 0 0 0 0 -3.6423 -0.2423 1.1657 H 0 0 0 0 0 0 -4.0303 -0.5501 -0.4057 H 0 0 0 0 0 0 -1.5519 -1.7903 1.4425 C 0 0 0 0 0 0 -2.2236 -2.9506 1.9086 O 0 0 0 0 0 0 -3.0988 -2.7056 2.2397 H 0 0 0 0 0 0 -0.0805 -2.1043 1.1813 C 0 0 0 0 0 0 0.5538 -2.4929 2.3930 O 0 0 0 0 0 0 0.3282 -1.8630 3.0911 H 0 0 0 0 0 0 2.8874 -1.3965 1.4413 N 0 3 0 0 0 0 3.1154 -0.5238 1.8947 H 0 0 0 0 0 0 2.3723 -1.9833 2.0804 H 0 0 0 0 0 0 3.7373 -1.8643 1.1656 H 0 0 0 0 0 0 0.6109 -0.8670 0.6118 C 0 0 0 0 0 0 -0.0652 -0.4272 -0.5837 O 0 0 0 0 0 0 -1.5838 3.8956 -2.6671 C 0 0 0 0 0 0 -1.5631 5.2075 -3.3540 N 0 3 0 0 0 0 -1.5754 5.9468 -2.6676 H 0 0 0 0 0 0 -0.7258 5.2815 -3.9129 H 0 0 0 0 0 0 -2.3731 5.2880 -3.9498 H 0 0 0 0 0 0 -2.8160 3.7938 -1.7752 C 0 0 0 0 0 0 -2.8493 2.4501 -1.0605 C 0 0 0 0 0 0 -4.0451 2.4161 -0.2304 N 0 3 0 0 0 0 -4.8584 2.5760 -0.8054 H 0 0 0 0 0 0 -4.1199 1.5135 0.2154 H 0 0 0 0 0 0 -3.9851 3.1351 0.4746 H 0 0 0 0 0 0 -1.5916 2.2848 -0.2107 C 0 0 0 0 0 0 -1.6175 0.9993 0.4399 O 0 0 0 0 0 0 -0.3301 2.3922 -1.0786 C 0 0 0 0 0 0 0.8357 2.3369 -0.2345 O 0 0 0 0 0 0 -0.3003 3.7028 -1.8610 C 0 0 0 0 0 0 0.8161 3.7048 -2.7408 O 0 0 0 0 0 0 0.9741 4.6040 -3.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -177.51623719 > <CHROM.1> 59.36329048,-57.30162088,-121.41651010,-167.36967403,174.00424929,-120.58909198 -77.52263853,-68.44907789,174.83847544,-179.67353850,173.03896623,-66.95111783 -79.15986939,-149.09385300,174.88509823,-70.81826628,-47.79692117,57.73681779 56.76133787,70.14942878,-62.73307561,72.62119371,1.56350602,1.24955239,1.20637129 -0.38371814,-0.42444985,-0.51626139 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.843 > <SCORE.INTER> -20.4773 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.06676 > <SCORE.INTER.REPUL> 0.519747 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.6491 > <SCORE.INTER.norm> -0.487556 > <SCORE.INTRA> -1.24167 > <SCORE.INTRA.DIHEDRAL> 1.7403 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.850434 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.779654 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> -0.0295636 > <SCORE.RESTR> 0.0797458 > <SCORE.RESTR.CAVITY> 0.0797458 > <SCORE.RESTR.norm> 0.00189871 > <SCORE.SYSTEM> -0.203726 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.165358 > <SCORE.SYSTEM.VDW> -0.286405 > <SCORE.SYSTEM.norm> -0.00485061 > <SCORE.heavy> 42 > <SCORE.norm> -0.520071 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -3.9604 -1.2212 0.4389 O 0 0 0 0 0 0 -4.1615 -1.8747 -0.2444 H 0 0 0 0 0 0 -3.3816 -1.8770 1.5690 C 0 0 0 0 0 0 -2.0263 -2.5128 1.2626 C 0 0 0 0 0 0 -1.2475 -1.6605 0.4279 O 0 0 0 0 0 0 -1.1335 -2.7191 2.4757 C 0 0 0 0 0 0 -1.6898 -3.7955 3.2343 O 0 0 0 0 0 0 0.1754 -3.0003 1.7619 C 0 0 0 0 0 0 0.1677 -4.2690 1.0989 O 0 0 0 0 0 0 1.0036 -4.3920 0.6281 H 0 0 0 0 0 0 0.1324 -1.8656 0.7316 C 0 0 0 0 0 0 -3.0290 -3.6568 3.6143 C 0 0 0 0 0 0 -3.0945 -3.1579 5.0642 C 0 0 0 0 0 0 -2.2890 -4.0437 5.9456 N 0 3 0 0 0 0 -2.2803 -3.6683 6.8820 H 0 0 0 0 0 0 -2.6960 -4.9673 5.9575 H 0 0 0 0 0 0 -1.3439 -4.0970 5.5952 H 0 0 0 0 0 0 -4.5471 -3.0550 5.5405 C 0 0 0 0 0 0 -5.1909 -1.9734 4.8799 O 0 0 0 0 0 0 -4.8372 -1.1368 5.2114 H 0 0 0 0 0 0 -5.3122 -4.3533 5.2660 C 0 0 0 0 0 0 -4.8231 -5.3997 6.0954 O 0 0 0 0 0 0 -5.0349 -5.2050 7.0189 H 0 0 0 0 0 0 -5.1593 -4.7385 3.7972 C 0 0 0 0 0 0 -3.7616 -4.8669 3.4722 O 0 0 0 0 0 0 -5.8442 -6.0478 3.4468 C 0 0 0 0 0 0 -5.1720 -7.2077 4.0734 N 0 3 0 0 0 0 -5.6017 -8.0609 3.7492 H 0 0 0 0 0 0 -4.1952 -7.2069 3.8210 H 0 0 0 0 0 0 -5.2609 -7.1457 5.0765 H 0 0 0 0 0 0 1.1980 3.2192 2.4841 C 0 0 0 0 0 0 3.8376 1.3245 0.7036 C 0 0 0 0 0 0 4.8843 1.1730 1.8047 C 0 0 0 0 0 0 5.8163 0.0674 1.4782 N 0 3 0 0 0 0 6.1851 0.2015 0.5482 H 0 0 0 0 0 0 6.5750 0.0599 2.1427 H 0 0 0 0 0 0 5.3229 -0.8122 1.5210 H 0 0 0 0 0 0 4.2062 0.8840 3.1373 C 0 0 0 0 0 0 5.1831 0.8226 4.1651 O 0 0 0 0 0 0 5.8370 0.1435 3.9485 H 0 0 0 0 0 0 3.1907 1.9828 3.4427 C 0 0 0 0 0 0 2.5038 1.6843 4.6513 O 0 0 0 0 0 0 1.9518 0.9008 4.5231 H 0 0 0 0 0 0 1.6102 4.4324 1.7417 N 0 3 0 0 0 0 2.3429 4.9055 2.2502 H 0 0 0 0 0 0 1.9503 4.1686 0.8291 H 0 0 0 0 0 0 0.8188 5.0493 1.6404 H 0 0 0 0 0 0 2.1898 2.0849 2.2933 C 0 0 0 0 0 0 2.8833 2.3242 1.0517 O 0 0 0 0 0 0 -0.1138 1.5730 -1.6972 C 0 0 0 0 0 0 -1.2702 1.6246 -2.6209 N 0 3 0 0 0 0 -1.0183 2.1470 -3.4464 H 0 0 0 0 0 0 -1.5329 0.6861 -2.8841 H 0 0 0 0 0 0 -2.0475 2.0749 -2.1619 H 0 0 0 0 0 0 1.1541 1.2238 -2.4684 C 0 0 0 0 0 0 2.3516 1.1650 -1.5304 C 0 0 0 0 0 0 3.5247 0.8303 -2.3253 N 0 3 0 0 0 0 4.3256 0.7355 -1.7194 H 0 0 0 0 0 0 3.3650 -0.0399 -2.8112 H 0 0 0 0 0 0 3.6958 1.5635 -2.9967 H 0 0 0 0 0 0 2.1098 0.1157 -0.4479 C 0 0 0 0 0 0 3.2350 0.0862 0.4518 O 0 0 0 0 0 0 0.8326 0.4329 0.3424 C 0 0 0 0 0 0 0.5775 -0.6281 1.2825 O 0 0 0 0 0 0 -0.3767 0.5646 -0.5800 C 0 0 0 0 0 0 -1.5069 0.9793 0.1758 O 0 0 0 0 0 0 -1.3120 1.8194 0.6136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 59.03650646 > <CHROM.1> 64.83604160,40.46828800,-55.08940562,-98.65319028,177.68277328,-77.45597189 175.69143215,-70.65472172,66.81006949,-68.57085494,-174.76669428,97.28963872 -77.95345771,172.52352612,52.15481843,-57.62391902,-67.22553646,-45.86748983 -176.94749602,35.62747567,-71.74437637,-64.09503687,-0.31707611,-1.04920141 1.96077403,2.55361312,0.52186532,1.97768346 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.5691 > <SCORE.INTER> -33.2216 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.13206 > <SCORE.INTER.REPUL> 0.801131 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.3782 > <SCORE.INTER.norm> -0.79099 > <SCORE.INTRA> 11.0388 > <SCORE.INTRA.DIHEDRAL> -3.45486 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.77276 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 10.1389 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.26283 > <SCORE.RESTR> 0.579108 > <SCORE.RESTR.CAVITY> 0.579108 > <SCORE.RESTR.norm> 0.0137883 > <SCORE.SYSTEM> 0.0345472 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.140514 > <SCORE.SYSTEM.POLAR> -0.00838409 > <SCORE.SYSTEM.VDW> -0.00720366 > <SCORE.SYSTEM.norm> 0.000822553 > <SCORE.heavy> 42 > <SCORE.norm> -0.513549 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.7470 -4.8998 1.8562 O 0 0 0 0 0 0 2.1261 -5.0997 1.1428 H 0 0 0 0 0 0 2.5372 -3.5606 2.3086 C 0 0 0 0 0 0 2.3652 -2.5626 1.1644 C 0 0 0 0 0 0 1.0449 -2.6281 0.6333 O 0 0 0 0 0 0 2.5036 -1.1036 1.5689 C 0 0 0 0 0 0 3.8882 -0.8655 1.8324 O 0 0 0 0 0 0 1.9313 -0.4564 0.3217 C 0 0 0 0 0 0 2.7976 -0.6016 -0.8086 O 0 0 0 0 0 0 2.4371 -0.1063 -1.5571 H 0 0 0 0 0 0 0.6859 -1.3338 0.1490 C 0 0 0 0 0 0 4.2273 -0.5972 3.1630 C 0 0 0 0 0 0 3.6755 0.7793 3.5582 C 0 0 0 0 0 0 4.1261 1.8084 2.5845 N 0 3 0 0 0 0 5.0758 1.6138 2.3049 H 0 0 0 0 0 0 3.5262 1.7898 1.7730 H 0 0 0 0 0 0 4.0819 2.7204 3.0147 H 0 0 0 0 0 0 4.0822 1.1390 4.9909 C 0 0 0 0 0 0 3.3729 0.3179 5.9092 O 0 0 0 0 0 0 2.4221 0.4449 5.7874 H 0 0 0 0 0 0 5.5891 0.9599 5.1994 C 0 0 0 0 0 0 6.3099 1.9337 4.4549 O 0 0 0 0 0 0 6.5571 1.5648 3.5956 H 0 0 0 0 0 0 6.0047 -0.4420 4.7625 C 0 0 0 0 0 0 5.6300 -0.6528 3.3873 O 0 0 0 0 0 0 7.4980 -0.6895 4.8846 C 0 0 0 0 0 0 7.9134 -0.8781 6.2923 N 0 3 0 0 0 0 7.4543 -1.6921 6.6722 H 0 0 0 0 0 0 8.9132 -1.0068 6.3335 H 0 0 0 0 0 0 7.6559 -0.0642 6.8302 H 0 0 0 0 0 0 -7.0687 -3.0135 2.2349 C 0 0 0 0 0 0 -3.5287 -2.0029 2.6525 C 0 0 0 0 0 0 -2.8803 -3.3403 3.0017 C 0 0 0 0 0 0 -1.4185 -3.2798 2.7629 N 0 3 0 0 0 0 -1.1854 -2.4022 2.3220 H 0 0 0 0 0 0 -0.9308 -3.3539 3.6426 H 0 0 0 0 0 0 -1.1442 -4.0422 2.1609 H 0 0 0 0 0 0 -3.4840 -4.4530 2.1553 C 0 0 0 0 0 0 -2.9293 -5.7006 2.5433 O 0 0 0 0 0 0 -1.9707 -5.6810 2.4157 H 0 0 0 0 0 0 -4.9996 -4.4714 2.3411 C 0 0 0 0 0 0 -5.5779 -5.4623 1.5014 O 0 0 0 0 0 0 -6.5365 -5.4728 1.6284 H 0 0 0 0 0 0 -7.5523 -1.6158 2.1590 N 0 3 0 0 0 0 -8.5553 -1.6001 2.2730 H 0 0 0 0 0 0 -7.1218 -1.0711 2.8911 H 0 0 0 0 0 0 -7.3097 -1.2248 1.2616 H 0 0 0 0 0 0 -5.5724 -3.0999 1.9891 C 0 0 0 0 0 0 -4.9449 -2.0795 2.7921 O 0 0 0 0 0 0 -2.1499 2.0916 -0.4550 C 0 0 0 0 0 0 -1.7090 3.4967 -0.6120 N 0 3 0 0 0 0 -1.5953 3.9173 0.2979 H 0 0 0 0 0 0 -0.8288 3.5201 -1.1057 H 0 0 0 0 0 0 -2.4017 4.0101 -1.1357 H 0 0 0 0 0 0 -3.3724 2.0276 0.4536 C 0 0 0 0 0 0 -3.8358 0.5878 0.6260 C 0 0 0 0 0 0 -5.0013 0.5959 1.4986 N 0 3 0 0 0 0 -5.3158 -0.3508 1.6486 H 0 0 0 0 0 0 -4.7560 1.0136 2.3843 H 0 0 0 0 0 0 -5.7398 1.1314 1.0678 H 0 0 0 0 0 0 -2.7100 -0.2493 1.2287 C 0 0 0 0 0 0 -3.1469 -1.6159 1.3623 O 0 0 0 0 0 0 -1.4584 -0.1980 0.3416 C 0 0 0 0 0 0 -0.3859 -0.9094 0.9883 O 0 0 0 0 0 0 -1.0073 1.2394 0.0948 C 0 0 0 0 0 0 0.0741 1.2454 -0.8278 O 0 0 0 0 0 0 -0.1937 0.7978 -1.6422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.31909809 > <CHROM.1> -44.36118172,79.05834858,-112.50016293,-69.45962552,-174.71138924,-140.93761548 -38.06437537,-58.80387108,-93.84446740,74.62155464,62.03976968,168.21159986 176.72673814,-132.87279611,-6.41794280,-59.84523892,179.61051410,52.15561420 -178.59409229,-101.58206998,160.28253302,-65.88478954,0.11709429,-1.06505289 2.12109889,-0.10102169,0.28210272,2.73970571 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.3945 > <SCORE.INTER> -33.0366 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.88901 > <SCORE.INTER.REPUL> 0.662781 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -30.7278 > <SCORE.INTER.norm> -0.786585 > <SCORE.INTRA> 11.6135 > <SCORE.INTRA.DIHEDRAL> 17.0443 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.0442309 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.94095 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.276511 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0286155 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.149514 > <SCORE.SYSTEM.POLAR> -0.0102662 > <SCORE.SYSTEM.VDW> -0.0112364 > <SCORE.SYSTEM.norm> 0.00068132 > <SCORE.heavy> 42 > <SCORE.norm> -0.509392 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.0522 0.7140 0.0505 O 0 0 0 0 0 0 2.7536 1.3119 0.3420 H 0 0 0 0 0 0 2.5778 -0.6085 -0.0800 C 0 0 0 0 0 0 2.9816 -1.2265 1.2577 C 0 0 0 0 0 0 3.9662 -0.4262 1.9055 O 0 0 0 0 0 0 1.8640 -1.3000 2.2859 C 0 0 0 0 0 0 0.9614 -2.3233 1.8598 O 0 0 0 0 0 0 2.6953 -1.6015 3.5187 C 0 0 0 0 0 0 3.2462 -2.9224 3.4892 O 0 0 0 0 0 0 3.6391 -3.1274 4.3489 H 0 0 0 0 0 0 3.8042 -0.5619 3.3175 C 0 0 0 0 0 0 -0.2594 -2.3934 2.5395 C 0 0 0 0 0 0 -0.5755 -3.8602 2.8619 C 0 0 0 0 0 0 -0.5076 -4.6809 1.6241 N 0 3 0 0 0 0 -1.3752 -4.5959 1.1163 H 0 0 0 0 0 0 0.2535 -4.3561 1.0460 H 0 0 0 0 0 0 -0.3545 -5.6478 1.8698 H 0 0 0 0 0 0 -1.9385 -3.9858 3.5502 C 0 0 0 0 0 0 -1.8590 -3.4571 4.8673 O 0 0 0 0 0 0 -1.2302 -3.9772 5.3860 H 0 0 0 0 0 0 -3.0251 -3.2456 2.7641 C 0 0 0 0 0 0 -3.2773 -3.9047 1.5296 O 0 0 0 0 0 0 -4.0252 -3.4819 1.0852 H 0 0 0 0 0 0 -2.5827 -1.8081 2.5060 C 0 0 0 0 0 0 -1.3246 -1.8062 1.8037 O 0 0 0 0 0 0 -3.5804 -1.0130 1.6823 C 0 0 0 0 0 0 -2.9846 0.2287 1.1409 N 0 3 0 0 0 0 -2.7503 0.8487 1.9014 H 0 0 0 0 0 0 -2.1491 0.0025 0.6227 H 0 0 0 0 0 0 -3.6481 0.6807 0.5299 H 0 0 0 0 0 0 2.1486 2.2096 7.1682 C 0 0 0 0 0 0 5.7250 2.1066 6.2059 C 0 0 0 0 0 0 6.3793 1.7635 7.5420 C 0 0 0 0 0 0 7.7405 1.2193 7.3221 N 0 3 0 0 0 0 7.6966 0.4606 6.6578 H 0 0 0 0 0 0 8.3394 1.9467 6.9623 H 0 0 0 0 0 0 8.1124 0.8795 8.1969 H 0 0 0 0 0 0 5.5398 0.7355 8.2887 C 0 0 0 0 0 0 6.1167 0.4832 9.5608 O 0 0 0 0 0 0 5.6694 -0.2680 9.9746 H 0 0 0 0 0 0 4.1154 1.2608 8.4527 C 0 0 0 0 0 0 3.3074 0.2783 9.0877 O 0 0 0 0 0 0 2.4096 0.6206 9.1966 H 0 0 0 0 0 0 1.3648 1.9611 5.9366 N 0 3 0 0 0 0 0.4519 2.3825 6.0278 H 0 0 0 0 0 0 1.8443 2.3648 5.1459 H 0 0 0 0 0 0 1.2640 0.9673 5.7974 H 0 0 0 0 0 0 3.5351 1.5961 7.0800 C 0 0 0 0 0 0 4.3831 2.5449 6.4014 O 0 0 0 0 0 0 5.3751 3.2450 1.7642 C 0 0 0 0 0 0 5.3388 3.5806 0.3222 N 0 3 0 0 0 0 6.0755 4.2367 0.1108 H 0 0 0 0 0 0 5.4701 2.7408 -0.2222 H 0 0 0 0 0 0 4.4463 3.9922 0.0949 H 0 0 0 0 0 0 6.7578 2.7275 2.1442 C 0 0 0 0 0 0 6.8092 2.3762 3.6244 C 0 0 0 0 0 0 8.1499 1.8922 3.9216 N 0 3 0 0 0 0 8.1669 1.4971 4.8497 H 0 0 0 0 0 0 8.4092 1.1850 3.2497 H 0 0 0 0 0 0 8.8029 2.6594 3.8707 H 0 0 0 0 0 0 5.7629 1.3097 3.9396 C 0 0 0 0 0 0 5.7988 1.0033 5.3472 O 0 0 0 0 0 0 4.3577 1.7961 3.5589 C 0 0 0 0 0 0 3.4108 0.7316 3.7705 O 0 0 0 0 0 0 4.2913 2.2198 2.0937 C 0 0 0 0 0 0 3.0130 2.7772 1.8186 O 0 0 0 0 0 0 2.9145 3.6115 2.2978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -61.15345898 > <CHROM.1> 67.21548424,-58.81466009,-169.11618042,-135.68072788,-170.51196546,-62.12999890 -81.98185713,-62.82648886,174.26226301,-164.56836845,-65.39382071,-153.80154988 -179.89724787,-154.68606318,-52.27510235,-170.94455086,179.41640785,-55.38476724 -169.85017682,51.40033934,-44.09535234,-54.90349109,2.64382601,-0.01459786 3.79641276,-2.82047665,0.58103003,1.72512172 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.2801 > <SCORE.INTER> -22.5142 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.82511 > <SCORE.INTER.REPUL> 1.33972 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.2074 > <SCORE.INTER.norm> -0.536052 > <SCORE.INTRA> 1.34109 > <SCORE.INTRA.DIHEDRAL> -4.76714 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.0826259 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.44373 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0319307 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.107041 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.142422 > <SCORE.SYSTEM.VDW> -0.178252 > <SCORE.SYSTEM.norm> -0.0025486 > <SCORE.heavy> 42 > <SCORE.norm> -0.50667 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.9488 -3.0214 2.7128 O 0 0 0 0 0 0 3.7081 -3.1811 2.1364 H 0 0 0 0 0 0 2.9007 -1.6371 3.0643 C 0 0 0 0 0 0 2.6776 -0.7218 1.8613 C 0 0 0 0 0 0 1.6571 -1.2428 1.0147 O 0 0 0 0 0 0 2.1647 0.6670 2.2073 C 0 0 0 0 0 0 3.2487 1.3838 2.8028 O 0 0 0 0 0 0 1.7379 1.1142 0.8218 C 0 0 0 0 0 0 2.8573 1.3467 -0.0397 O 0 0 0 0 0 0 3.2360 0.4995 -0.3124 H 0 0 0 0 0 0 0.9884 -0.1499 0.3846 C 0 0 0 0 0 0 4.2119 1.8906 1.9238 C 0 0 0 0 0 0 5.1433 0.7531 1.4832 C 0 0 0 0 0 0 5.6969 0.0566 2.6743 N 0 3 0 0 0 0 5.0213 0.0826 3.4232 H 0 0 0 0 0 0 5.9006 -0.9035 2.4386 H 0 0 0 0 0 0 6.5448 0.5177 2.9695 H 0 0 0 0 0 0 6.2539 1.2808 0.5691 C 0 0 0 0 0 0 5.7031 1.6475 -0.6890 O 0 0 0 0 0 0 4.8521 2.0859 -0.5528 H 0 0 0 0 0 0 6.9569 2.4896 1.1943 C 0 0 0 0 0 0 7.7051 2.0901 2.3356 O 0 0 0 0 0 0 8.4283 1.5098 2.0602 H 0 0 0 0 0 0 5.9208 3.5372 1.5915 C 0 0 0 0 0 0 4.9628 2.9537 2.4958 O 0 0 0 0 0 0 6.5273 4.7521 2.2713 C 0 0 0 0 0 0 7.5017 5.4443 1.3988 N 0 3 0 0 0 0 8.2718 4.8247 1.1969 H 0 0 0 0 0 0 7.0507 5.7111 0.5366 H 0 0 0 0 0 0 7.8463 6.2684 1.8679 H 0 0 0 0 0 0 -6.6412 -2.9208 2.5718 C 0 0 0 0 0 0 -3.2144 -1.5139 2.5069 C 0 0 0 0 0 0 -2.4106 -2.6700 3.0971 C 0 0 0 0 0 0 -0.9766 -2.5283 2.7492 N 0 3 0 0 0 0 -0.7950 -1.5820 2.4483 H 0 0 0 0 0 0 -0.4120 -2.7379 3.5583 H 0 0 0 0 0 0 -0.7465 -3.1686 2.0035 H 0 0 0 0 0 0 -2.9305 -3.9976 2.5622 C 0 0 0 0 0 0 -2.2276 -5.0666 3.1768 O 0 0 0 0 0 0 -2.3038 -4.9922 4.1382 H 0 0 0 0 0 0 -4.4250 -4.1156 2.8529 C 0 0 0 0 0 0 -4.9326 -5.3212 2.2958 O 0 0 0 0 0 0 -4.7733 -5.3274 1.3420 H 0 0 0 0 0 0 -7.3013 -1.6812 2.1019 N 0 3 0 0 0 0 -8.2804 -1.7076 2.3469 H 0 0 0 0 0 0 -6.8664 -0.8825 2.5390 H 0 0 0 0 0 0 -7.2072 -1.6095 1.1003 H 0 0 0 0 0 0 -5.1575 -2.9199 2.2472 C 0 0 0 0 0 0 -4.6061 -1.6894 2.7586 O 0 0 0 0 0 0 -2.3612 1.8256 -1.5681 C 0 0 0 0 0 0 -2.1772 3.2019 -2.0830 N 0 3 0 0 0 0 -1.3531 3.2364 -2.6639 H 0 0 0 0 0 0 -2.9841 3.4681 -2.6280 H 0 0 0 0 0 0 -2.0698 3.8393 -1.3085 H 0 0 0 0 0 0 -3.6913 1.7186 -0.8308 C 0 0 0 0 0 0 -3.8930 0.3086 -0.2936 C 0 0 0 0 0 0 -5.1755 0.2730 0.3949 N 0 3 0 0 0 0 -5.4648 1.2138 0.6161 H 0 0 0 0 0 0 -5.8656 -0.1602 -0.2009 H 0 0 0 0 0 0 -5.0848 -0.2600 1.2466 H 0 0 0 0 0 0 -2.7540 -0.0505 0.6578 C 0 0 0 0 0 0 -2.9373 -1.3961 1.1396 O 0 0 0 0 0 0 -1.3973 0.0571 -0.0521 C 0 0 0 0 0 0 -0.3416 -0.1852 0.8974 O 0 0 0 0 0 0 -1.1935 1.4423 -0.6605 C 0 0 0 0 0 0 0.0139 1.4582 -1.4104 O 0 0 0 0 0 0 0.2383 2.3699 -1.6422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.95938666 > <CHROM.1> 63.56274822,44.42641989,78.16337778,-77.94979858,74.25913781,-138.45165565 31.76435647,40.24155753,65.80471243,59.96279861,-62.74958459,173.79449359 -179.04086378,-137.28143543,16.98716367,55.65273598,-58.60453939,-173.11143999 -18.61349964,-113.34761803,178.67177026,69.39167473,0.43060298,-0.03216758 1.36268179,-0.36533365,0.21609212,2.57516402 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.2517 > <SCORE.INTER> -31.6669 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.4794 > <SCORE.INTER.REPUL> 0.560473 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.8393 > <SCORE.INTER.norm> -0.753973 > <SCORE.INTRA> 10.3787 > <SCORE.INTRA.DIHEDRAL> 11.4502 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.14509 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.54685 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.247111 > <SCORE.RESTR> 0.00273692 > <SCORE.RESTR.CAVITY> 0.00273692 > <SCORE.RESTR.norm> 6.51648e-05 > <SCORE.SYSTEM> 0.0337877 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.141247 > <SCORE.SYSTEM.POLAR> -0.00857891 > <SCORE.SYSTEM.VDW> -0.00766751 > <SCORE.SYSTEM.norm> 0.00080447 > <SCORE.heavy> 42 > <SCORE.norm> -0.505993 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.6871 -0.3813 -1.4629 O 0 0 0 0 0 0 4.9817 -0.4225 -0.5432 H 0 0 0 0 0 0 4.1626 0.9194 -1.7370 C 0 0 0 0 0 0 2.8649 1.2118 -0.9851 C 0 0 0 0 0 0 1.7967 0.4209 -1.4978 O 0 0 0 0 0 0 2.8900 0.8452 0.4902 C 0 0 0 0 0 0 3.7215 1.8016 1.1515 O 0 0 0 0 0 0 1.4030 0.9263 0.7801 C 0 0 0 0 0 0 0.9195 2.2733 0.7509 O 0 0 0 0 0 0 0.7569 2.5379 -0.1651 H 0 0 0 0 0 0 0.8814 0.1513 -0.4356 C 0 0 0 0 0 0 3.9170 1.6075 2.5231 C 0 0 0 0 0 0 4.5079 2.8846 3.1357 C 0 0 0 0 0 0 5.7263 3.2928 2.3879 N 0 3 0 0 0 0 5.5808 3.1434 1.4008 H 0 0 0 0 0 0 5.9130 4.2704 2.5560 H 0 0 0 0 0 0 6.5124 2.7417 2.6996 H 0 0 0 0 0 0 4.7980 2.6902 4.6275 C 0 0 0 0 0 0 3.5739 2.6173 5.3465 O 0 0 0 0 0 0 3.0736 1.8434 5.0537 H 0 0 0 0 0 0 5.6134 1.4165 4.8708 C 0 0 0 0 0 0 6.9286 1.5652 4.3508 O 0 0 0 0 0 0 7.4401 0.7649 4.5337 H 0 0 0 0 0 0 4.9218 0.2295 4.2062 C 0 0 0 0 0 0 4.7531 0.4915 2.7995 O 0 0 0 0 0 0 5.6923 -1.0710 4.3516 C 0 0 0 0 0 0 4.8643 -2.2459 3.9998 N 0 3 0 0 0 0 5.4366 -3.0765 4.0122 H 0 0 0 0 0 0 4.1168 -2.3433 4.6705 H 0 0 0 0 0 0 4.4751 -2.1184 3.0777 H 0 0 0 0 0 0 -5.5594 -3.1579 1.4150 C 0 0 0 0 0 0 -2.6109 -1.7224 -0.3093 C 0 0 0 0 0 0 -3.2093 -0.4507 -0.9057 C 0 0 0 0 0 0 -2.1344 0.5122 -1.2448 N 0 3 0 0 0 0 -1.5120 0.6132 -0.4566 H 0 0 0 0 0 0 -1.6166 0.1717 -2.0405 H 0 0 0 0 0 0 -2.5431 1.4079 -1.4677 H 0 0 0 0 0 0 -4.1687 0.1931 0.0863 C 0 0 0 0 0 0 -4.7764 1.3297 -0.5083 O 0 0 0 0 0 0 -5.3023 1.0523 -1.2713 H 0 0 0 0 0 0 -5.2360 -0.8194 0.4957 C 0 0 0 0 0 0 -6.0949 -0.2481 1.4741 O 0 0 0 0 0 0 -6.5853 0.4875 1.0823 H 0 0 0 0 0 0 -6.6106 -3.2851 0.3797 N 0 3 0 0 0 0 -7.1240 -2.4183 0.3131 H 0 0 0 0 0 0 -6.1824 -3.4918 -0.5103 H 0 0 0 0 0 0 -7.2412 -4.0309 0.6311 H 0 0 0 0 0 0 -4.5628 -2.0662 1.0663 C 0 0 0 0 0 0 -3.6409 -2.6166 0.1036 O 0 0 0 0 0 0 1.3555 -3.3819 2.8491 C 0 0 0 0 0 0 2.3749 -4.3953 3.2055 N 0 3 0 0 0 0 2.9421 -4.0493 3.9647 H 0 0 0 0 0 0 1.9163 -5.2483 3.4901 H 0 0 0 0 0 0 2.9604 -4.5796 2.4049 H 0 0 0 0 0 0 -0.0250 -4.0267 2.7987 C 0 0 0 0 0 0 -1.0835 -2.9964 2.4309 C 0 0 0 0 0 0 -2.3727 -3.6725 2.4015 N 0 3 0 0 0 0 -3.0798 -3.0654 2.7876 H 0 0 0 0 0 0 -2.6105 -3.9026 1.4478 H 0 0 0 0 0 0 -2.3208 -4.5186 2.9483 H 0 0 0 0 0 0 -0.7586 -2.3838 1.0706 C 0 0 0 0 0 0 -1.7491 -1.3900 0.7428 O 0 0 0 0 0 0 0.6318 -1.7336 1.0843 C 0 0 0 0 0 0 0.9496 -1.2592 -0.2381 O 0 0 0 0 0 0 1.7085 -2.7264 1.5149 C 0 0 0 0 0 0 2.9547 -2.0530 1.6334 O 0 0 0 0 0 0 3.6763 -2.6842 1.5063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 177.78546261 > <CHROM.1> -67.52853627,-69.63696738,-177.64706066,-165.43634754,81.60324102,153.02276789 39.46639649,62.98960843,178.35459929,166.06782858,173.92041819,41.38848826 -61.31654868,-157.95743257,-49.11599945,62.90999059,65.19649438,-129.62931899 141.27515309,-110.63712001,105.63086277,83.27135244,0.81264433,-0.49320320 1.45117995,0.09093008,-0.36730756,-0.58240411 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.1437 > <SCORE.INTER> -29.0265 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.66721 > <SCORE.INTER.REPUL> 0.449717 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.0066 > <SCORE.INTER.norm> -0.691107 > <SCORE.INTRA> 8.05055 > <SCORE.INTRA.DIHEDRAL> 11.7425 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.448526 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.70429 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.19168 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.167726 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.159367 > <SCORE.SYSTEM.VDW> -0.247409 > <SCORE.SYSTEM.norm> -0.00399347 > <SCORE.heavy> 42 > <SCORE.norm> -0.503421 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.8223 -3.5720 2.9820 O 0 0 0 0 0 0 2.6074 -4.3000 3.5804 H 0 0 0 0 0 0 1.7896 -3.4400 2.0030 C 0 0 0 0 0 0 1.9920 -2.2409 1.0778 C 0 0 0 0 0 0 0.8506 -2.0471 0.2477 O 0 0 0 0 0 0 2.1320 -0.9056 1.7912 C 0 0 0 0 0 0 3.4169 -0.8912 2.4173 O 0 0 0 0 0 0 1.9484 0.0189 0.6022 C 0 0 0 0 0 0 3.0616 -0.0290 -0.2965 O 0 0 0 0 0 0 3.1318 -0.9158 -0.6762 H 0 0 0 0 0 0 0.7261 -0.6530 -0.0345 C 0 0 0 0 0 0 3.8982 0.3615 2.8126 C 0 0 0 0 0 0 4.6788 0.9930 1.6519 C 0 0 0 0 0 0 5.7235 0.0525 1.1680 N 0 3 0 0 0 0 5.6762 -0.8044 1.6984 H 0 0 0 0 0 0 5.5696 -0.1481 0.1908 H 0 0 0 0 0 0 6.6340 0.4718 1.2860 H 0 0 0 0 0 0 5.2786 2.3403 2.0672 C 0 0 0 0 0 0 4.2405 3.3001 2.2151 O 0 0 0 0 0 0 3.5846 2.9710 2.8448 H 0 0 0 0 0 0 6.0562 2.2178 3.3812 C 0 0 0 0 0 0 7.2310 1.4399 3.1893 O 0 0 0 0 0 0 6.9987 0.5010 3.1840 H 0 0 0 0 0 0 5.1711 1.5712 4.4430 C 0 0 0 0 0 0 4.7119 0.2878 3.9760 O 0 0 0 0 0 0 5.8819 1.3607 5.7683 C 0 0 0 0 0 0 6.4296 2.6250 6.3083 N 0 3 0 0 0 0 5.6981 3.3185 6.3479 H 0 0 0 0 0 0 6.7913 2.4653 7.2365 H 0 0 0 0 0 0 7.1723 2.9522 5.7089 H 0 0 0 0 0 0 -4.8445 -2.2298 4.4733 C 0 0 0 0 0 0 -2.2782 -2.1174 1.8034 C 0 0 0 0 0 0 -1.9541 -3.6009 1.6443 C 0 0 0 0 0 0 -1.3044 -3.8468 0.3347 N 0 3 0 0 0 0 -1.2820 -4.8391 0.1510 H 0 0 0 0 0 0 -1.8268 -3.3821 -0.3922 H 0 0 0 0 0 0 -0.3616 -3.4866 0.3540 H 0 0 0 0 0 0 -3.2283 -4.4295 1.7386 C 0 0 0 0 0 0 -2.9051 -5.8097 1.6673 O 0 0 0 0 0 0 -2.5434 -6.0115 0.7932 H 0 0 0 0 0 0 -3.9403 -4.1240 3.0545 C 0 0 0 0 0 0 -5.1660 -4.8415 3.1194 O 0 0 0 0 0 0 -5.7095 -4.6210 2.3506 H 0 0 0 0 0 0 -3.9603 -2.5603 5.6143 N 0 3 0 0 0 0 -4.4359 -3.1996 6.2344 H 0 0 0 0 0 0 -3.1150 -2.9910 5.2707 H 0 0 0 0 0 0 -3.7284 -1.7161 6.1150 H 0 0 0 0 0 0 -4.2158 -2.6245 3.1482 C 0 0 0 0 0 0 -2.9845 -1.8850 3.0191 O 0 0 0 0 0 0 -2.7107 1.9829 -1.4676 C 0 0 0 0 0 0 -2.6333 3.4340 -1.7533 N 0 3 0 0 0 0 -3.3092 3.6737 -2.4628 H 0 0 0 0 0 0 -2.8313 3.9538 -0.9110 H 0 0 0 0 0 0 -1.7068 3.6635 -2.0799 H 0 0 0 0 0 0 -4.0079 1.6650 -0.7325 C 0 0 0 0 0 0 -4.1002 0.1760 -0.4300 C 0 0 0 0 0 0 -5.3561 -0.0604 0.2678 N 0 3 0 0 0 0 -6.0831 -0.2534 -0.4044 H 0 0 0 0 0 0 -5.2530 -0.8497 0.8885 H 0 0 0 0 0 0 -5.6020 0.7583 0.8034 H 0 0 0 0 0 0 -2.9117 -0.2524 0.4276 C 0 0 0 0 0 0 -2.9914 -1.6678 0.6857 O 0 0 0 0 0 0 -1.5871 0.0635 -0.2808 C 0 0 0 0 0 0 -0.4895 -0.2554 0.5957 O 0 0 0 0 0 0 -1.4934 1.5399 -0.6576 C 0 0 0 0 0 0 -0.3128 1.7615 -1.4177 O 0 0 0 0 0 0 -0.3352 1.2154 -2.2156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 51.30508744 > <CHROM.1> 175.51612384,-171.97287814,163.06579666,-88.93718337,63.78022904,-109.43169084 1.18602498,55.70748713,-79.26125900,56.53757767,53.12192143,60.72103853,-120.41142067 -156.43515171,-167.47255491,-65.58181490,-56.38665523,-70.52713043,89.76883731 -158.46173762,150.40669491,-63.01491870,0.32645589,-0.65595287,1.74309172 -0.16977887,0.36040179,2.46983433 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -21.1301 > <SCORE.INTER> -32.6363 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.07498 > <SCORE.INTER.REPUL> 1.27811 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -32.7719 > <SCORE.INTER.norm> -0.777055 > <SCORE.INTRA> 11.3619 > <SCORE.INTRA.DIHEDRAL> 9.75916 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.551865 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0322334 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.44484 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.270522 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.14427 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.488922 > <SCORE.SYSTEM.POLAR> -0.0348691 > <SCORE.SYSTEM.VDW> 0.0183634 > <SCORE.SYSTEM.norm> 0.00343499 > <SCORE.heavy> 42 > <SCORE.norm> -0.503098 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.1187 3.2601 -3.6382 O 0 0 0 0 0 0 1.5172 4.0104 -3.5398 H 0 0 0 0 0 0 1.4723 2.0691 -3.1845 C 0 0 0 0 0 0 1.0858 2.1237 -1.7072 C 0 0 0 0 0 0 0.1694 1.0809 -1.3876 O 0 0 0 0 0 0 2.2350 1.8827 -0.7414 C 0 0 0 0 0 0 3.0660 3.0454 -0.7715 O 0 0 0 0 0 0 1.4349 1.6557 0.5274 C 0 0 0 0 0 0 0.8142 2.8570 0.9972 O 0 0 0 0 0 0 0.3250 2.6707 1.8105 H 0 0 0 0 0 0 0.3758 0.6963 -0.0282 C 0 0 0 0 0 0 4.2036 3.0137 0.0423 C 0 0 0 0 0 0 5.4512 2.8587 -0.8379 C 0 0 0 0 0 0 5.2992 1.6839 -1.7363 N 0 3 0 0 0 0 6.0484 1.6782 -2.4120 H 0 0 0 0 0 0 5.3327 0.8357 -1.1901 H 0 0 0 0 0 0 4.4131 1.7402 -2.2163 H 0 0 0 0 0 0 6.7153 2.7543 0.0215 C 0 0 0 0 0 0 6.9921 4.0141 0.6190 O 0 0 0 0 0 0 7.8753 3.9973 1.0122 H 0 0 0 0 0 0 6.5555 1.6918 1.1132 C 0 0 0 0 0 0 6.5063 0.3934 0.5354 O 0 0 0 0 0 0 7.4065 0.0683 0.3956 H 0 0 0 0 0 0 5.2786 1.9579 1.9054 C 0 0 0 0 0 0 4.1482 1.9758 1.0122 O 0 0 0 0 0 0 5.0115 0.9172 2.9785 C 0 0 0 0 0 0 6.1112 0.8474 3.9662 N 0 3 0 0 0 0 6.9533 0.5303 3.5101 H 0 0 0 0 0 0 6.2675 1.7628 4.3606 H 0 0 0 0 0 0 5.8624 0.2020 4.7007 H 0 0 0 0 0 0 -5.1267 -0.6719 3.6828 C 0 0 0 0 0 0 -3.0700 -1.0394 0.6231 C 0 0 0 0 0 0 -3.5352 0.1660 -0.1905 C 0 0 0 0 0 0 -2.5395 0.4925 -1.2390 N 0 3 0 0 0 0 -2.2951 -0.3464 -1.7443 H 0 0 0 0 0 0 -2.9325 1.1670 -1.8776 H 0 0 0 0 0 0 -1.7122 0.8792 -0.8087 H 0 0 0 0 0 0 -3.7233 1.3723 0.7196 C 0 0 0 0 0 0 -4.2295 2.4631 -0.0343 O 0 0 0 0 0 0 -5.1884 2.3751 -0.1252 H 0 0 0 0 0 0 -4.6921 1.0171 1.8453 C 0 0 0 0 0 0 -4.8197 2.1159 2.7386 O 0 0 0 0 0 0 -5.2881 2.8375 2.2970 H 0 0 0 0 0 0 -4.4977 -1.6812 4.5652 N 0 3 0 0 0 0 -3.7898 -1.2379 5.1324 H 0 0 0 0 0 0 -5.2006 -2.0898 5.1628 H 0 0 0 0 0 0 -4.0742 -2.4026 4.0019 H 0 0 0 0 0 0 -4.1694 -0.2030 2.6010 C 0 0 0 0 0 0 -3.9759 -1.3047 1.6908 O 0 0 0 0 0 0 1.2195 -3.6511 2.1517 C 0 0 0 0 0 0 2.1322 -4.8151 2.0773 N 0 3 0 0 0 0 1.8543 -5.5046 2.7593 H 0 0 0 0 0 0 2.0878 -5.2191 1.1533 H 0 0 0 0 0 0 3.0763 -4.5149 2.2678 H 0 0 0 0 0 0 -0.2287 -4.1174 2.0545 C 0 0 0 0 0 0 -1.1788 -2.9303 2.1273 C 0 0 0 0 0 0 -2.5389 -3.4412 2.0309 N 0 3 0 0 0 0 -2.6817 -3.8476 1.1187 H 0 0 0 0 0 0 -2.6853 -4.1449 2.7397 H 0 0 0 0 0 0 -3.1922 -2.6850 2.1683 H 0 0 0 0 0 0 -0.8803 -1.9581 0.9885 C 0 0 0 0 0 0 -1.7647 -0.8242 1.0811 O 0 0 0 0 0 0 0.5757 -1.4762 1.0515 C 0 0 0 0 0 0 0.8533 -0.6458 -0.0922 O 0 0 0 0 0 0 1.5529 -2.6490 1.0476 C 0 0 0 0 0 0 2.8764 -2.1644 1.2321 O 0 0 0 0 0 0 3.0566 -2.0689 2.1775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -67.39638271 > <CHROM.1> -61.50099486,165.65051518,-179.00140505,107.64594962,-179.31465368,-152.57064815 170.71903765,-168.74097042,84.62691013,59.64336200,-64.58399457,-169.19427681 70.01553205,-137.73116837,49.13754701,82.38368167,69.10285867,-52.31661388 -65.57227499,-77.83046991,78.63026354,-36.74407219,0.80493169,0.36019330 0.77722059,0.35020159,-0.01825890,-0.56707717 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -20.966 > <SCORE.INTER> -26.3782 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.77854 > <SCORE.INTER.REPUL> 0.594981 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.5061 > <SCORE.INTER.norm> -0.628053 > <SCORE.INTRA> 5.43536 > <SCORE.INTRA.DIHEDRAL> 7.0396 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.765933 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.00768733 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.48129 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.129413 > <SCORE.RESTR> 0.00620607 > <SCORE.RESTR.CAVITY> 0.00620607 > <SCORE.RESTR.norm> 0.000147764 > <SCORE.SYSTEM> -0.0293379 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.392635 > <SCORE.SYSTEM.VDW> -0.225656 > <SCORE.SYSTEM.norm> -0.000698522 > <SCORE.heavy> 42 > <SCORE.norm> -0.499191 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -3.4393 -2.3559 -0.0032 O 0 0 0 0 0 0 -4.1533 -1.8082 -0.3560 H 0 0 0 0 0 0 -2.2449 -1.5772 0.0926 C 0 0 0 0 0 0 -1.0815 -2.3412 0.7230 C 0 0 0 0 0 0 0.1654 -1.7826 0.3194 O 0 0 0 0 0 0 -1.0201 -2.2646 2.2402 C 0 0 0 0 0 0 -2.0851 -3.0708 2.7495 O 0 0 0 0 0 0 0.3869 -2.7928 2.4477 C 0 0 0 0 0 0 0.4889 -4.1897 2.1520 O 0 0 0 0 0 0 1.3862 -4.4955 2.3440 H 0 0 0 0 0 0 1.1097 -1.9714 1.3735 C 0 0 0 0 0 0 -3.3722 -2.5326 2.6455 C 0 0 0 0 0 0 -3.7236 -1.8050 3.9503 C 0 0 0 0 0 0 -3.5235 -2.7127 5.1106 N 0 3 0 0 0 0 -3.5453 -2.1763 5.9648 H 0 0 0 0 0 0 -4.2594 -3.4034 5.1286 H 0 0 0 0 0 0 -2.6303 -3.1749 5.0257 H 0 0 0 0 0 0 -5.1532 -1.2562 3.9008 C 0 0 0 0 0 0 -5.2157 -0.1677 2.9888 O 0 0 0 0 0 0 -5.0155 -0.4825 2.0967 H 0 0 0 0 0 0 -6.1474 -2.3410 3.4750 C 0 0 0 0 0 0 -6.2657 -3.3288 4.4910 O 0 0 0 0 0 0 -6.7446 -2.9593 5.2458 H 0 0 0 0 0 0 -5.6775 -2.9858 2.1741 C 0 0 0 0 0 0 -4.3509 -3.5202 2.3488 O 0 0 0 0 0 0 -6.5792 -4.1140 1.7048 C 0 0 0 0 0 0 -6.5979 -5.2412 2.6634 N 0 3 0 0 0 0 -6.1969 -4.9439 3.5400 H 0 0 0 0 0 0 -7.5501 -5.5389 2.8137 H 0 0 0 0 0 0 -6.0599 -6.0086 2.2897 H 0 0 0 0 0 0 -0.4013 3.9332 1.3457 C 0 0 0 0 0 0 1.7735 1.2043 0.1006 C 0 0 0 0 0 0 1.8525 1.5459 -1.3853 C 0 0 0 0 0 0 3.0230 0.8788 -2.0038 N 0 3 0 0 0 0 3.8603 1.1339 -1.5011 H 0 0 0 0 0 0 2.8992 -0.1214 -1.9650 H 0 0 0 0 0 0 3.1064 1.1703 -2.9666 H 0 0 0 0 0 0 1.9739 3.0524 -1.5717 C 0 0 0 0 0 0 1.9682 3.3628 -2.9567 O 0 0 0 0 0 0 2.1583 4.3035 -3.0773 H 0 0 0 0 0 0 0.8091 3.7494 -0.8722 C 0 0 0 0 0 0 0.9524 5.1596 -0.9825 O 0 0 0 0 0 0 0.8567 5.4218 -1.9083 H 0 0 0 0 0 0 -1.6601 3.2366 0.9948 N 0 3 0 0 0 0 -1.4580 2.4722 0.3670 H 0 0 0 0 0 0 -2.0909 2.8781 1.8339 H 0 0 0 0 0 0 -2.2883 3.8845 0.5445 H 0 0 0 0 0 0 0.7860 3.3477 0.6013 C 0 0 0 0 0 0 0.7052 1.9130 0.7231 O 0 0 0 0 0 0 4.3652 -0.5702 4.1820 C 0 0 0 0 0 0 4.4914 -0.9880 5.5973 N 0 3 0 0 0 0 4.2716 -0.2086 6.1990 H 0 0 0 0 0 0 3.8518 -1.7467 5.7825 H 0 0 0 0 0 0 5.4362 -1.2941 5.7747 H 0 0 0 0 0 0 4.6470 0.9224 4.0523 C 0 0 0 0 0 0 4.5186 1.3668 2.6020 C 0 0 0 0 0 0 4.8000 2.7943 2.5464 N 0 3 0 0 0 0 4.1196 3.2930 3.0996 H 0 0 0 0 0 0 5.7246 2.9697 2.9114 H 0 0 0 0 0 0 4.7513 3.1092 1.5893 H 0 0 0 0 0 0 3.1104 1.0691 2.0924 C 0 0 0 0 0 0 3.0058 1.4665 0.7113 O 0 0 0 0 0 0 2.7907 -0.4270 2.2185 C 0 0 0 0 0 0 1.4233 -0.6570 1.8287 O 0 0 0 0 0 0 2.9753 -0.9186 3.6520 C 0 0 0 0 0 0 2.7906 -2.3273 3.6978 O 0 0 0 0 0 0 3.4752 -2.7602 3.1695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -173.41052397 > <CHROM.1> 176.47166838,156.23497688,-74.88626015,-94.08606895,-176.85697000,-143.01680066 166.88292397,63.79743918,71.40436399,-63.41707579,14.19529630,74.28204433 3.34514991,-174.37261732,-55.52036585,-172.81703957,66.55810255,28.40534167 -61.85317266,177.80287779,155.73832592,-58.55727771,-0.34962560,-0.47071417 1.77702987,2.56249229,0.22287373,2.42639631 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -20.6556 > <SCORE.INTER> -29.6389 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.11429 > <SCORE.INTER.REPUL> 0.136388 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.3322 > <SCORE.INTER.norm> -0.705688 > <SCORE.INTRA> 9.06506 > <SCORE.INTRA.DIHEDRAL> 4.18403 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.363558 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.73694 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.215835 > <SCORE.RESTR> 0.0596485 > <SCORE.RESTR.CAVITY> 0.0596485 > <SCORE.RESTR.norm> 0.0014202 > <SCORE.SYSTEM> -0.141385 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.340243 > <SCORE.SYSTEM.VDW> -0.311507 > <SCORE.SYSTEM.norm> -0.00336632 > <SCORE.heavy> 42 > <SCORE.norm> -0.491799 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.5804 1.5623 0.5762 O 0 0 0 0 0 0 -5.2240 2.1409 1.0069 H 0 0 0 0 0 0 -4.6771 0.2481 1.1292 C 0 0 0 0 0 0 -3.8686 -0.7892 0.3514 C 0 0 0 0 0 0 -2.5426 -0.3231 0.1189 O 0 0 0 0 0 0 -3.6501 -2.1031 1.0845 C 0 0 0 0 0 0 -4.9005 -2.7957 1.0967 O 0 0 0 0 0 0 -2.5615 -2.6877 0.2041 C 0 0 0 0 0 0 -3.0554 -3.0705 -1.0838 O 0 0 0 0 0 0 -3.8184 -3.6551 -0.9760 H 0 0 0 0 0 0 -1.6660 -1.4494 0.0798 C 0 0 0 0 0 0 -5.1246 -3.6482 2.1831 C 0 0 0 0 0 0 -6.5791 -4.1369 2.1511 C 0 0 0 0 0 0 -7.5056 -2.9769 2.0725 N 0 3 0 0 0 0 -7.1220 -2.2818 1.4500 H 0 0 0 0 0 0 -8.4011 -3.2842 1.7223 H 0 0 0 0 0 0 -7.6230 -2.5775 2.9920 H 0 0 0 0 0 0 -6.8834 -5.0232 3.3633 C 0 0 0 0 0 0 -6.2047 -6.2650 3.2295 O 0 0 0 0 0 0 -6.3926 -6.6429 2.3595 H 0 0 0 0 0 0 -6.4563 -4.3422 4.6672 C 0 0 0 0 0 0 -7.2858 -3.2179 4.9320 O 0 0 0 0 0 0 -8.1900 -3.5169 5.1010 H 0 0 0 0 0 0 -4.9991 -3.9011 4.5626 C 0 0 0 0 0 0 -4.8370 -3.0267 3.4289 O 0 0 0 0 0 0 -4.5058 -3.1655 5.7961 C 0 0 0 0 0 0 -4.5790 -1.6969 5.6296 N 0 3 0 0 0 0 -4.4589 -1.4624 4.6558 H 0 0 0 0 0 0 -5.4786 -1.3671 5.9457 H 0 0 0 0 0 0 -3.8499 -1.2605 6.1737 H 0 0 0 0 0 0 -1.0565 1.1199 -1.6534 C 0 0 0 0 0 0 2.0275 0.4991 0.3038 C 0 0 0 0 0 0 2.7116 1.8611 0.2146 C 0 0 0 0 0 0 3.7221 1.9993 1.2904 N 0 3 0 0 0 0 4.1751 2.8981 1.2135 H 0 0 0 0 0 0 3.2690 1.9272 2.1886 H 0 0 0 0 0 0 4.4107 1.2666 1.2013 H 0 0 0 0 0 0 1.6815 2.9752 0.3442 C 0 0 0 0 0 0 2.3181 4.2334 0.1821 O 0 0 0 0 0 0 1.6563 4.9375 0.2240 H 0 0 0 0 0 0 0.5973 2.7945 -0.7159 C 0 0 0 0 0 0 -0.4048 3.7905 -0.5577 O 0 0 0 0 0 0 -0.6972 3.8100 0.3638 H 0 0 0 0 0 0 -2.2787 1.9361 -1.4711 N 0 3 0 0 0 0 -2.0190 2.8917 -1.2744 H 0 0 0 0 0 0 -2.8325 1.9046 -2.3139 H 0 0 0 0 0 0 -2.8163 1.5684 -0.7011 H 0 0 0 0 0 0 -0.0276 1.4080 -0.5739 C 0 0 0 0 0 0 0.9918 0.3924 -0.6692 O 0 0 0 0 0 0 1.8565 -3.9403 1.4735 C 0 0 0 0 0 0 1.7810 -5.3599 1.8885 N 0 3 0 0 0 0 2.7044 -5.6913 2.1235 H 0 0 0 0 0 0 1.1786 -5.4434 2.6941 H 0 0 0 0 0 0 1.4080 -5.9123 1.1312 H 0 0 0 0 0 0 2.7729 -3.1696 2.4171 C 0 0 0 0 0 0 2.8584 -1.7070 2.0036 C 0 0 0 0 0 0 3.7453 -1.0302 2.9393 N 0 3 0 0 0 0 3.4234 -1.1881 3.8822 H 0 0 0 0 0 0 4.6818 -1.3932 2.8379 H 0 0 0 0 0 0 3.7458 -0.0403 2.7454 H 0 0 0 0 0 0 1.4657 -1.0814 2.0239 C 0 0 0 0 0 0 1.5514 0.2944 1.6044 O 0 0 0 0 0 0 0.5137 -1.8415 1.0899 C 0 0 0 0 0 0 -0.8125 -1.2929 1.2113 O 0 0 0 0 0 0 0.4577 -3.3269 1.4377 C 0 0 0 0 0 0 -0.3343 -4.0100 0.4751 O 0 0 0 0 0 0 -0.4637 -4.9266 0.7551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -60.09014798 > <CHROM.1> 170.21995564,48.93966047,-150.66768633,171.42296142,-53.14317989,-150.43456012 39.70243706,-50.96969689,65.60664957,-96.74252075,-30.02434105,-70.14245624 45.50586944,-152.00466509,179.27463512,177.41391172,-50.60077590,-43.52869477 -54.25696009,61.51243704,154.20269856,64.96688255,-1.70272228,-1.30978407 1.45502450,2.50874744,-0.03442723,2.66630232 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -19.965 > <SCORE.INTER> -19.5171 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.46208 > <SCORE.INTER.REPUL> 1.60472 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -19.9696 > <SCORE.INTER.norm> -0.464692 > <SCORE.INTRA> -0.394491 > <SCORE.INTRA.DIHEDRAL> 1.54784 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.23421 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.0279 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> -0.00939265 > <SCORE.RESTR> 0.0467751 > <SCORE.RESTR.CAVITY> 0.0467751 > <SCORE.RESTR.norm> 0.00111369 > <SCORE.SYSTEM> -0.100278 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136145 > <SCORE.SYSTEM.VDW> -0.16835 > <SCORE.SYSTEM.norm> -0.00238756 > <SCORE.heavy> 42 > <SCORE.norm> -0.475358 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 0.6691 -4.4220 3.0536 O 0 0 0 0 0 0 0.5475 -3.7281 3.7155 H 0 0 0 0 0 0 1.9131 -4.2234 2.3788 C 0 0 0 0 0 0 1.9268 -2.9690 1.5064 C 0 0 0 0 0 0 0.6828 -2.8124 0.8301 O 0 0 0 0 0 0 2.0706 -1.6643 2.2734 C 0 0 0 0 0 0 3.4190 -1.5936 2.7424 O 0 0 0 0 0 0 1.6867 -0.6967 1.1697 C 0 0 0 0 0 0 2.6826 -0.6243 0.1439 O 0 0 0 0 0 0 2.7962 -1.4969 -0.2575 H 0 0 0 0 0 0 0.4394 -1.4177 0.6450 C 0 0 0 0 0 0 3.9142 -0.3130 3.0108 C 0 0 0 0 0 0 5.2341 -0.4326 3.7846 C 0 0 0 0 0 0 5.0457 -1.2883 4.9858 N 0 3 0 0 0 0 5.9279 -1.7040 5.2442 H 0 0 0 0 0 0 4.7029 -0.7251 5.7501 H 0 0 0 0 0 0 4.3781 -2.0163 4.7785 H 0 0 0 0 0 0 5.7765 0.9515 4.1551 C 0 0 0 0 0 0 6.2380 1.6128 2.9845 O 0 0 0 0 0 0 6.5149 2.5114 3.2097 H 0 0 0 0 0 0 4.7004 1.8030 4.8358 C 0 0 0 0 0 0 4.3913 1.2749 6.1194 O 0 0 0 0 0 0 5.1195 1.4604 6.7283 H 0 0 0 0 0 0 3.4449 1.8326 3.9688 C 0 0 0 0 0 0 2.9866 0.4873 3.7321 O 0 0 0 0 0 0 2.3027 2.6134 4.5949 C 0 0 0 0 0 0 1.6877 1.8819 5.7248 N 0 3 0 0 0 0 1.2888 1.0184 5.3890 H 0 0 0 0 0 0 2.3927 1.6790 6.4174 H 0 0 0 0 0 0 0.9631 2.4498 6.1377 H 0 0 0 0 0 0 -5.4911 -4.3865 0.2547 C 0 0 0 0 0 0 -4.6828 -1.7998 2.7811 C 0 0 0 0 0 0 -4.8672 -2.5863 4.0766 C 0 0 0 0 0 0 -4.1627 -1.9103 5.1921 N 0 3 0 0 0 0 -4.3392 -2.4078 6.0525 H 0 0 0 0 0 0 -3.1713 -1.9006 5.0068 H 0 0 0 0 0 0 -4.4984 -0.9621 5.2766 H 0 0 0 0 0 0 -4.3194 -3.9981 3.9159 C 0 0 0 0 0 0 -4.5664 -4.7421 5.0991 O 0 0 0 0 0 0 -4.1679 -4.2884 5.8547 H 0 0 0 0 0 0 -4.9893 -4.6732 2.7212 C 0 0 0 0 0 0 -4.4335 -5.9667 2.5222 O 0 0 0 0 0 0 -3.4893 -5.8856 2.3297 H 0 0 0 0 0 0 -5.5982 -3.3812 -0.8274 N 0 3 0 0 0 0 -5.7178 -2.4636 -0.4237 H 0 0 0 0 0 0 -4.7573 -3.3965 -1.3848 H 0 0 0 0 0 0 -6.3922 -3.5982 -1.4102 H 0 0 0 0 0 0 -4.7760 -3.8230 1.4703 C 0 0 0 0 0 0 -5.2796 -2.4889 1.6857 O 0 0 0 0 0 0 -2.9067 0.7616 -0.9689 C 0 0 0 0 0 0 -2.6084 1.9021 -1.8653 N 0 3 0 0 0 0 -3.4323 2.1349 -2.3990 H 0 0 0 0 0 0 -2.3287 2.6997 -1.3135 H 0 0 0 0 0 0 -1.8607 1.6494 -2.4937 H 0 0 0 0 0 0 -3.9715 1.1614 0.0462 C 0 0 0 0 0 0 -4.2869 -0.0015 0.9766 C 0 0 0 0 0 0 -5.3067 0.4430 1.9161 N 0 3 0 0 0 0 -4.9124 0.4895 2.8434 H 0 0 0 0 0 0 -5.6388 1.3568 1.6450 H 0 0 0 0 0 0 -6.0760 -0.2095 1.9101 H 0 0 0 0 0 0 -3.0205 -0.4338 1.7119 C 0 0 0 0 0 0 -3.3213 -1.5525 2.5689 O 0 0 0 0 0 0 -1.9227 -0.8341 0.7165 C 0 0 0 0 0 0 -0.7123 -1.1352 1.4369 O 0 0 0 0 0 0 -1.6303 0.2898 -0.2744 C 0 0 0 0 0 0 -0.7020 -0.1668 -1.2492 O 0 0 0 0 0 0 -0.3912 0.5829 -1.7753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 47.35331959 > <CHROM.1> -67.81460078,-40.02859208,156.34010238,167.62347575,60.56396846,-110.09443203 154.44391012,175.56363152,73.01018527,-73.03874967,-62.46302344,163.90736529 -34.37123044,-157.42910777,176.51998035,-57.21089046,-61.49764191,-63.69261122 -112.50364959,-13.69397044,-174.93324216,68.24635143,-0.52780729,-1.17957450 2.32151512,-0.07596026,0.39346498,2.37168163 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -19.872 > <SCORE.INTER> -40.1332 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -8.82097 > <SCORE.INTER.REPUL> 1.80292 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -33.5566 > <SCORE.INTER.norm> -0.955553 > <SCORE.INTRA> 19.9613 > <SCORE.INTRA.DIHEDRAL> 7.36431 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.169183 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 15.7039 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.475268 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.299965 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.868185 > <SCORE.SYSTEM.POLAR> -0.0511478 > <SCORE.SYSTEM.VDW> 0.0397754 > <SCORE.SYSTEM.norm> 0.00714203 > <SCORE.heavy> 42 > <SCORE.norm> -0.473143 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.4539 3.0124 -1.6808 O 0 0 0 0 0 0 4.6941 3.4286 -2.5196 H 0 0 0 0 0 0 3.0351 2.8540 -1.6173 C 0 0 0 0 0 0 2.5608 2.2292 -0.3060 C 0 0 0 0 0 0 1.1377 2.1999 -0.2479 O 0 0 0 0 0 0 2.9449 0.7696 -0.1233 C 0 0 0 0 0 0 4.3502 0.7293 0.1354 O 0 0 0 0 0 0 2.0328 0.4282 1.0401 C 0 0 0 0 0 0 2.4445 1.0648 2.2543 O 0 0 0 0 0 0 1.9171 0.7261 2.9910 H 0 0 0 0 0 0 0.7383 1.0657 0.5219 C 0 0 0 0 0 0 4.7732 1.2956 1.3427 C 0 0 0 0 0 0 6.1153 2.0075 1.1250 C 0 0 0 0 0 0 7.0920 1.0757 0.5019 N 0 3 0 0 0 0 7.2947 0.3232 1.1427 H 0 0 0 0 0 0 6.7012 0.6971 -0.3482 H 0 0 0 0 0 0 7.9430 1.5744 0.2881 H 0 0 0 0 0 0 6.6453 2.5864 2.4407 C 0 0 0 0 0 0 5.8427 3.6918 2.8339 O 0 0 0 0 0 0 5.8991 4.3859 2.1631 H 0 0 0 0 0 0 6.6438 1.5300 3.5500 C 0 0 0 0 0 0 7.6148 0.5273 3.2784 O 0 0 0 0 0 0 8.4969 0.9242 3.2781 H 0 0 0 0 0 0 5.2585 0.8985 3.6554 C 0 0 0 0 0 0 4.8846 0.3338 2.3837 O 0 0 0 0 0 0 5.1799 -0.2025 4.6983 C 0 0 0 0 0 0 5.9623 -1.3947 4.3030 N 0 3 0 0 0 0 5.4457 -1.9236 3.6167 H 0 0 0 0 0 0 6.8435 -1.1027 3.9080 H 0 0 0 0 0 0 6.1309 -1.9699 5.1147 H 0 0 0 0 0 0 1.7701 -2.7712 1.3919 C 0 0 0 0 0 0 -1.6746 -1.8639 0.3733 C 0 0 0 0 0 0 -2.4307 -3.1441 0.7203 C 0 0 0 0 0 0 -3.8826 -2.8676 0.8344 N 0 3 0 0 0 0 -4.0759 -2.4476 1.7317 H 0 0 0 0 0 0 -4.1634 -2.2358 0.1001 H 0 0 0 0 0 0 -4.3973 -3.7318 0.7495 H 0 0 0 0 0 0 -1.9208 -3.7141 2.0371 C 0 0 0 0 0 0 -2.5762 -4.9433 2.3093 O 0 0 0 0 0 0 -3.5162 -4.7795 2.4678 H 0 0 0 0 0 0 -0.4118 -3.9313 1.9498 C 0 0 0 0 0 0 0.0828 -4.3982 3.1983 O 0 0 0 0 0 0 -0.1390 -3.7613 3.8913 H 0 0 0 0 0 0 2.4441 -3.1510 2.6546 N 0 3 0 0 0 0 2.3808 -2.3878 3.3126 H 0 0 0 0 0 0 1.9958 -3.9676 3.0423 H 0 0 0 0 0 0 3.4141 -3.3556 2.4693 H 0 0 0 0 0 0 0.2718 -2.6150 1.5847 C 0 0 0 0 0 0 -0.2694 -2.1006 0.3509 O 0 0 0 0 0 0 -2.9043 2.3087 -1.4250 C 0 0 0 0 0 0 -2.9794 3.6680 -2.0080 N 0 3 0 0 0 0 -3.9463 3.9318 -2.1231 H 0 0 0 0 0 0 -2.5229 4.3242 -1.3916 H 0 0 0 0 0 0 -2.5196 3.6747 -2.9060 H 0 0 0 0 0 0 -3.6127 2.2807 -0.0753 C 0 0 0 0 0 0 -3.5415 0.8890 0.5373 C 0 0 0 0 0 0 -4.2343 0.9293 1.8174 N 0 3 0 0 0 0 -4.3934 -0.0120 2.1435 H 0 0 0 0 0 0 -3.6702 1.4279 2.4899 H 0 0 0 0 0 0 -5.1191 1.4007 1.7058 H 0 0 0 0 0 0 -2.0824 0.4783 0.7204 C 0 0 0 0 0 0 -2.0237 -0.8507 1.2742 O 0 0 0 0 0 0 -1.3366 0.5056 -0.6210 C 0 0 0 0 0 0 0.0566 0.2160 -0.3981 O 0 0 0 0 0 0 -1.4462 1.8719 -1.2932 C 0 0 0 0 0 0 -0.8506 1.8153 -2.5827 O 0 0 0 0 0 0 -1.2385 1.0861 -3.0859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 60.61588003 > <CHROM.1> -178.71902857,175.01545513,66.62018746,-142.87604749,-172.09118982,-84.22037779 -64.96169520,-62.03509486,63.10409604,-68.51478672,-77.78269247,-65.09212168 -66.85923806,-144.92133757,-79.07850734,-66.16362187,-57.61912726,-59.20972057 166.77430550,104.45319331,-56.46323486,-68.66952724,1.36384228,0.11231105 1.04971150,0.10091304,-0.29192143,-0.54592553 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -19.7971 > <SCORE.INTER> -28.8295 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.26341 > <SCORE.INTER.REPUL> 0.380292 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.8354 > <SCORE.INTER.norm> -0.686416 > <SCORE.INTRA> 8.97588 > <SCORE.INTRA.DIHEDRAL> 0.232873 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.138168 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0537724 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.12081 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.213711 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0564618 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.137908 > <SCORE.SYSTEM.POLAR> -0.00481935 > <SCORE.SYSTEM.VDW> 0.00389385 > <SCORE.SYSTEM.norm> 0.00134433 > <SCORE.heavy> 42 > <SCORE.norm> -0.471361 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.9158 1.6172 -1.2516 O 0 0 0 0 0 0 2.8541 1.8113 -1.1242 H 0 0 0 0 0 0 1.7672 0.2785 -1.7292 C 0 0 0 0 0 0 2.3268 -0.7663 -0.7649 C 0 0 0 0 0 0 3.6169 -0.3817 -0.2988 O 0 0 0 0 0 0 1.5308 -0.9351 0.5194 C 0 0 0 0 0 0 0.3163 -1.6087 0.1810 O 0 0 0 0 0 0 2.5433 -1.7289 1.3234 C 0 0 0 0 0 0 2.7073 -3.0599 0.8226 O 0 0 0 0 0 0 1.8537 -3.5146 0.8293 H 0 0 0 0 0 0 3.7932 -0.8935 1.0224 C 0 0 0 0 0 0 -0.6682 -1.6450 1.1743 C 0 0 0 0 0 0 -0.9017 -3.1002 1.6025 C 0 0 0 0 0 0 -1.1915 -3.9422 0.4119 N 0 3 0 0 0 0 -1.2621 -4.9087 0.6928 H 0 0 0 0 0 0 -2.0629 -3.6486 -0.0042 H 0 0 0 0 0 0 -0.4462 -3.8406 -0.2611 H 0 0 0 0 0 0 -2.0212 -3.1891 2.6447 C 0 0 0 0 0 0 -1.5716 -2.6405 3.8765 O 0 0 0 0 0 0 -0.8236 -3.1572 4.2057 H 0 0 0 0 0 0 -3.2735 -2.4419 2.1760 C 0 0 0 0 0 0 -3.8677 -3.1164 1.0741 O 0 0 0 0 0 0 -4.2564 -3.9488 1.3770 H 0 0 0 0 0 0 -2.9013 -1.0173 1.7751 C 0 0 0 0 0 0 -1.8881 -1.0502 0.7512 O 0 0 0 0 0 0 -4.0780 -0.2174 1.2445 C 0 0 0 0 0 0 -4.4095 0.9264 2.1230 N 0 3 0 0 0 0 -3.5772 1.4691 2.2969 H 0 0 0 0 0 0 -5.1008 1.5070 1.6725 H 0 0 0 0 0 0 -4.7766 0.5825 2.9977 H 0 0 0 0 0 0 2.0073 2.6658 4.0904 C 0 0 0 0 0 0 5.3366 1.2823 4.9442 C 0 0 0 0 0 0 5.2042 1.1087 6.4553 C 0 0 0 0 0 0 6.2220 0.1528 6.9532 N 0 3 0 0 0 0 7.1449 0.5075 6.7499 H 0 0 0 0 0 0 6.1176 0.0393 7.9499 H 0 0 0 0 0 0 6.0966 -0.7395 6.4982 H 0 0 0 0 0 0 3.8145 0.5930 6.8045 C 0 0 0 0 0 0 3.6781 0.5099 8.2149 O 0 0 0 0 0 0 3.7098 1.3988 8.5950 H 0 0 0 0 0 0 2.7601 1.5360 6.2294 C 0 0 0 0 0 0 1.4594 1.0250 6.4915 O 0 0 0 0 0 0 0.8118 1.7393 6.4183 H 0 0 0 0 0 0 2.2548 2.8121 2.6377 N 0 3 0 0 0 0 2.9709 3.5076 2.4867 H 0 0 0 0 0 0 2.5588 1.9282 2.2579 H 0 0 0 0 0 0 1.4040 3.1006 2.1794 H 0 0 0 0 0 0 2.9661 1.6714 4.7219 C 0 0 0 0 0 0 4.3051 2.1287 4.4434 O 0 0 0 0 0 0 7.3370 1.3236 0.8077 C 0 0 0 0 0 0 8.0075 1.2867 -0.5123 N 0 3 0 0 0 0 8.9896 1.4859 -0.3965 H 0 0 0 0 0 0 7.8961 0.3703 -0.9209 H 0 0 0 0 0 0 7.5933 1.9778 -1.1194 H 0 0 0 0 0 0 8.0956 0.4517 1.8019 C 0 0 0 0 0 0 7.4160 0.4783 3.1638 C 0 0 0 0 0 0 8.1866 -0.3684 4.0634 N 0 3 0 0 0 0 8.2909 -1.2852 3.6556 H 0 0 0 0 0 0 9.0979 0.0398 4.2119 H 0 0 0 0 0 0 7.7053 -0.4459 4.9465 H 0 0 0 0 0 0 5.9809 -0.0274 3.0358 C 0 0 0 0 0 0 5.3361 0.0275 4.3233 O 0 0 0 0 0 0 5.1909 0.8244 2.0326 C 0 0 0 0 0 0 3.8777 0.2594 1.8572 O 0 0 0 0 0 0 5.8836 0.8721 0.6730 C 0 0 0 0 0 0 5.1871 1.7678 -0.1832 O 0 0 0 0 0 0 5.5265 1.6826 -1.0848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -57.37009567 > <CHROM.1> 60.15896766,-46.28727825,-168.64961649,-115.47997449,-57.79434807,-88.01454183 175.00415025,-62.15711544,69.96367259,115.25353674,51.82185897,178.17121587 -86.27627699,-155.56079974,60.61118296,65.88495944,160.12074850,-50.76737167 -54.13677776,55.86127638,-77.57472788,67.72482910,2.46098538,-0.15595553 2.41867299,-2.85440637,0.25940061,1.40854261 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -19.0842 > <SCORE.INTER> -24.8769 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.27253 > <SCORE.INTER.REPUL> 0.935308 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.0269 > <SCORE.INTER.norm> -0.592308 > <SCORE.INTRA> 5.13621 > <SCORE.INTRA.DIHEDRAL> 3.94722 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.279032 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.21389 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.122291 > <SCORE.RESTR> 0.712383 > <SCORE.RESTR.CAVITY> 0.712383 > <SCORE.RESTR.norm> 0.0169615 > <SCORE.SYSTEM> -0.0559057 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.168895 > <SCORE.SYSTEM.VDW> -0.140353 > <SCORE.SYSTEM.norm> -0.00133109 > <SCORE.heavy> 42 > <SCORE.norm> -0.454387 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.6863 -4.4152 1.6440 O 0 0 0 0 0 0 2.0333 -4.7312 1.0051 H 0 0 0 0 0 0 2.4668 -3.0268 1.9017 C 0 0 0 0 0 0 2.3243 -2.1969 0.6267 C 0 0 0 0 0 0 0.9539 -2.0702 0.2589 O 0 0 0 0 0 0 2.7832 -0.7531 0.7550 C 0 0 0 0 0 0 4.2109 -0.7657 0.8241 O 0 0 0 0 0 0 2.1724 -0.1962 -0.5173 C 0 0 0 0 0 0 2.8321 -0.6820 -1.6911 O 0 0 0 0 0 0 3.7898 -0.6495 -1.5597 H 0 0 0 0 0 0 0.7752 -0.8169 -0.4014 C 0 0 0 0 0 0 4.7906 0.0638 1.7900 C 0 0 0 0 0 0 4.5819 1.5304 1.3888 C 0 0 0 0 0 0 5.0729 1.7554 0.0037 N 0 3 0 0 0 0 6.0795 1.6882 -0.0113 H 0 0 0 0 0 0 4.6803 1.0572 -0.6104 H 0 0 0 0 0 0 4.7920 2.6735 -0.3075 H 0 0 0 0 0 0 5.2603 2.4714 2.3897 C 0 0 0 0 0 0 4.5506 2.4510 3.6212 O 0 0 0 0 0 0 4.9336 3.1020 4.2248 H 0 0 0 0 0 0 6.7177 2.0657 2.6298 C 0 0 0 0 0 0 7.4942 2.2988 1.4615 O 0 0 0 0 0 0 7.5672 3.2509 1.3075 H 0 0 0 0 0 0 6.7832 0.5899 3.0126 C 0 0 0 0 0 0 6.1734 -0.2072 1.9788 O 0 0 0 0 0 0 8.2012 0.0865 3.2175 C 0 0 0 0 0 0 8.8824 0.7903 4.3268 N 0 3 0 0 0 0 8.9083 1.7797 4.1317 H 0 0 0 0 0 0 8.3782 0.6308 5.1860 H 0 0 0 0 0 0 9.8241 0.4401 4.4186 H 0 0 0 0 0 0 -6.5163 -2.6178 2.1201 C 0 0 0 0 0 0 -2.9958 -1.5034 2.4226 C 0 0 0 0 0 0 -2.3061 -2.8096 2.8088 C 0 0 0 0 0 0 -0.8515 -2.7218 2.5365 N 0 3 0 0 0 0 -0.4259 -2.0760 3.1852 H 0 0 0 0 0 0 -0.4333 -3.6330 2.6463 H 0 0 0 0 0 0 -0.7050 -2.3960 1.5924 H 0 0 0 0 0 0 -2.8979 -3.9691 2.0188 C 0 0 0 0 0 0 -2.3033 -5.1863 2.4422 O 0 0 0 0 0 0 -2.5972 -5.3937 3.3401 H 0 0 0 0 0 0 -4.4084 -4.0183 2.2376 C 0 0 0 0 0 0 -4.9780 -5.0552 1.4490 O 0 0 0 0 0 0 -4.6255 -5.9087 1.7358 H 0 0 0 0 0 0 -6.8041 -2.6572 3.5722 N 0 3 0 0 0 0 -7.7970 -2.5510 3.7215 H 0 0 0 0 0 0 -6.4995 -3.5413 3.9513 H 0 0 0 0 0 0 -6.3127 -1.9064 4.0325 H 0 0 0 0 0 0 -5.0236 -2.6762 1.8457 C 0 0 0 0 0 0 -4.4065 -1.6100 2.5954 O 0 0 0 0 0 0 -2.3963 2.5413 -0.9624 C 0 0 0 0 0 0 -2.1953 3.9850 -1.2247 N 0 3 0 0 0 0 -1.3075 4.1231 -1.6834 H 0 0 0 0 0 0 -2.9372 4.3257 -1.8183 H 0 0 0 0 0 0 -2.2050 4.4900 -0.3514 H 0 0 0 0 0 0 -3.5170 2.3471 0.0526 C 0 0 0 0 0 0 -3.7334 0.8668 0.3337 C 0 0 0 0 0 0 -4.8124 0.7503 1.3046 N 0 3 0 0 0 0 -5.0093 -0.2246 1.4732 H 0 0 0 0 0 0 -4.5366 1.1926 2.1690 H 0 0 0 0 0 0 -5.6387 1.2030 0.9443 H 0 0 0 0 0 0 -2.4458 0.2492 0.8739 C 0 0 0 0 0 0 -2.6506 -1.1574 1.1107 O 0 0 0 0 0 0 -1.2926 0.4365 -0.1217 C 0 0 0 0 0 0 -0.0735 -0.0625 0.4610 O 0 0 0 0 0 0 -1.0938 1.9081 -0.4757 C 0 0 0 0 0 0 -0.1040 2.0226 -1.4895 O 0 0 0 0 0 0 0.7592 1.7798 -1.1270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -176.55531234 > <CHROM.1> -49.16331811,93.27209215,-135.89628350,-69.05911167,-44.16760881,-123.84324922 -69.52088812,-175.09702911,68.10711461,62.06242622,-58.91389019,66.88219250 176.01969120,-141.74601066,69.50142720,69.42437176,62.95653802,164.36764086 177.07093141,-95.40845149,137.95336439,169.20892038,0.54587894,-0.53429908 1.32293789,-0.23083391,0.14144399,2.72410042 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -19.034 > <SCORE.INTER> -25.6354 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.53522 > <SCORE.INTER.REPUL> 0.715648 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.1939 > <SCORE.INTER.norm> -0.610366 > <SCORE.INTRA> 6.7982 > <SCORE.INTRA.DIHEDRAL> 14.1331 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.183319 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.354933 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.161862 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.19683 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.192296 > <SCORE.SYSTEM.VDW> -0.292978 > <SCORE.SYSTEM.norm> -0.00468643 > <SCORE.heavy> 42 > <SCORE.norm> -0.45319 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.1356 0.8470 -3.3380 O 0 0 0 0 0 0 -0.9652 0.4584 -3.0295 H 0 0 0 0 0 0 0.1159 2.0598 -2.6252 C 0 0 0 0 0 0 0.4166 1.8321 -1.1444 C 0 0 0 0 0 0 -0.6196 1.0704 -0.5315 O 0 0 0 0 0 0 1.6627 1.0055 -0.8698 C 0 0 0 0 0 0 2.7925 1.8254 -1.1771 O 0 0 0 0 0 0 1.4268 0.7012 0.5977 C 0 0 0 0 0 0 1.5751 1.8627 1.4211 O 0 0 0 0 0 0 2.3723 1.7752 1.9618 H 0 0 0 0 0 0 -0.0491 0.2928 0.5213 C 0 0 0 0 0 0 3.5549 2.2611 -0.0880 C 0 0 0 0 0 0 4.4130 3.4588 -0.5178 C 0 0 0 0 0 0 5.2035 3.1120 -1.7282 N 0 3 0 0 0 0 5.7891 2.3147 -1.5303 H 0 0 0 0 0 0 4.5767 2.8886 -2.4872 H 0 0 0 0 0 0 5.7810 3.8977 -1.9890 H 0 0 0 0 0 0 5.3126 3.9255 0.6313 C 0 0 0 0 0 0 4.5204 4.5406 1.6385 O 0 0 0 0 0 0 5.0909 4.8392 2.3598 H 0 0 0 0 0 0 6.0915 2.7527 1.2349 C 0 0 0 0 0 0 7.0557 2.2707 0.3075 O 0 0 0 0 0 0 7.6231 3.0007 0.0235 H 0 0 0 0 0 0 5.1247 1.6332 1.6100 C 0 0 0 0 0 0 4.3743 1.2303 0.4479 O 0 0 0 0 0 0 5.8193 0.4038 2.1687 C 0 0 0 0 0 0 6.8062 -0.1533 1.2171 N 0 3 0 0 0 0 7.3291 0.5995 0.7957 H 0 0 0 0 0 0 7.4383 -0.7668 1.7090 H 0 0 0 0 0 0 6.3239 -0.6721 0.4986 H 0 0 0 0 0 0 -6.2822 -3.9924 2.3546 C 0 0 0 0 0 0 -3.5132 -2.8087 0.1962 C 0 0 0 0 0 0 -4.1380 -1.5627 -0.4269 C 0 0 0 0 0 0 -3.0812 -0.6715 -0.9618 N 0 3 0 0 0 0 -2.1745 -1.0279 -0.6976 H 0 0 0 0 0 0 -3.1484 -0.6362 -1.9676 H 0 0 0 0 0 0 -3.2009 0.2569 -0.5840 H 0 0 0 0 0 0 -4.9545 -0.8086 0.6141 C 0 0 0 0 0 0 -5.5924 0.3033 0.0047 O 0 0 0 0 0 0 -5.9394 0.8915 0.6897 H 0 0 0 0 0 0 -5.9970 -1.7443 1.2219 C 0 0 0 0 0 0 -6.7175 -1.0674 2.2438 O 0 0 0 0 0 0 -7.2585 -0.3700 1.8487 H 0 0 0 0 0 0 -5.5922 -5.2234 2.8036 N 0 3 0 0 0 0 -4.7800 -4.9741 3.3490 H 0 0 0 0 0 0 -6.2211 -5.7739 3.3690 H 0 0 0 0 0 0 -5.3054 -5.7601 1.9994 H 0 0 0 0 0 0 -5.3002 -2.9703 1.8089 C 0 0 0 0 0 0 -4.5147 -3.6278 0.7938 O 0 0 0 0 0 0 1.3542 -3.8900 2.0485 C 0 0 0 0 0 0 2.6670 -4.5604 1.9049 N 0 3 0 0 0 0 2.7807 -5.2389 2.6427 H 0 0 0 0 0 0 2.7111 -5.0258 1.0103 H 0 0 0 0 0 0 3.4036 -3.8735 1.9630 H 0 0 0 0 0 0 0.2292 -4.8945 1.8263 C 0 0 0 0 0 0 -1.1273 -4.2185 1.9688 C 0 0 0 0 0 0 -2.1537 -5.2272 1.7476 N 0 3 0 0 0 0 -2.1825 -5.8563 2.5358 H 0 0 0 0 0 0 -3.0512 -4.7771 1.6431 H 0 0 0 0 0 0 -1.9390 -5.7469 0.9102 H 0 0 0 0 0 0 -1.2497 -3.0851 0.9529 C 0 0 0 0 0 0 -2.5244 -2.4326 1.1132 O 0 0 0 0 0 0 -0.1237 -2.0594 1.1432 C 0 0 0 0 0 0 -0.2065 -1.0624 0.1069 O 0 0 0 0 0 0 1.2510 -2.7194 1.0722 C 0 0 0 0 0 0 2.2544 -1.7595 1.3762 O 0 0 0 0 0 0 2.2257 -1.5502 2.3199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 57.77270333 > <CHROM.1> 67.59274606,-54.02751781,109.54676064,-161.69757616,-110.43683894,-160.35926273 -58.58588254,-179.64176829,54.68641620,-58.00536978,42.47823962,174.75972285 45.50654110,-129.55292303,-6.87756399,-167.10112949,67.72910944,-65.50389650 71.78338763,-100.12587460,135.70049456,-50.36232863,0.25771923,-0.54758775 0.60537429,0.48664846,-0.13425686,-0.43522753 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -18.7613 > <SCORE.INTER> -30.1124 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.55416 > <SCORE.INTER.REPUL> 0.829414 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.3753 > <SCORE.INTER.norm> -0.716963 > <SCORE.INTRA> 10.8477 > <SCORE.INTRA.DIHEDRAL> 19.3101 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.25416 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.168732 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.61312 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.258278 > <SCORE.RESTR> 0.458718 > <SCORE.RESTR.CAVITY> 0.458718 > <SCORE.RESTR.norm> 0.0109219 > <SCORE.SYSTEM> 0.044719 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.159635 > <SCORE.SYSTEM.POLAR> -0.0118006 > <SCORE.SYSTEM.VDW> 0.00502337 > <SCORE.SYSTEM.norm> 0.00106474 > <SCORE.heavy> 42 > <SCORE.norm> -0.446698 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.3735 2.8187 -0.4503 O 0 0 0 0 0 0 -4.7029 3.6501 -0.0832 H 0 0 0 0 0 0 -4.4019 1.8081 0.5596 C 0 0 0 0 0 0 -3.9913 0.4312 0.0399 C 0 0 0 0 0 0 -2.7475 0.5041 -0.6509 O 0 0 0 0 0 0 -3.7257 -0.6024 1.1229 C 0 0 0 0 0 0 -4.9904 -0.9699 1.6785 O 0 0 0 0 0 0 -3.0254 -1.6529 0.2815 C 0 0 0 0 0 0 -3.9209 -2.3030 -0.6266 O 0 0 0 0 0 0 -4.1902 -1.6800 -1.3156 H 0 0 0 0 0 0 -2.0643 -0.7390 -0.4879 C 0 0 0 0 0 0 -5.0379 -2.1963 2.3502 C 0 0 0 0 0 0 -6.5030 -2.5901 2.5817 C 0 0 0 0 0 0 -7.2278 -1.4835 3.2603 N 0 3 0 0 0 0 -7.2426 -0.6731 2.6597 H 0 0 0 0 0 0 -8.1744 -1.7725 3.4583 H 0 0 0 0 0 0 -6.7584 -1.2542 4.1240 H 0 0 0 0 0 0 -6.5975 -3.8982 3.3736 C 0 0 0 0 0 0 -6.1786 -4.9829 2.5560 O 0 0 0 0 0 0 -6.8000 -5.0933 1.8235 H 0 0 0 0 0 0 -5.7332 -3.8433 4.6370 C 0 0 0 0 0 0 -6.2777 -2.9168 5.5682 O 0 0 0 0 0 0 -7.1387 -3.2347 5.8735 H 0 0 0 0 0 0 -4.3099 -3.4349 4.2678 C 0 0 0 0 0 0 -4.3309 -2.1673 3.5832 O 0 0 0 0 0 0 -3.3934 -3.3024 5.4714 C 0 0 0 0 0 0 -2.4640 -4.4482 5.5868 N 0 3 0 0 0 0 -2.4807 -4.8008 6.5318 H 0 0 0 0 0 0 -2.7494 -5.1779 4.9512 H 0 0 0 0 0 0 -1.5292 -4.1468 5.3560 H 0 0 0 0 0 0 0.7510 3.6341 1.1475 C 0 0 0 0 0 0 0.5037 0.8909 -1.3306 C 0 0 0 0 0 0 0.7569 1.6471 -2.6326 C 0 0 0 0 0 0 1.1627 0.7049 -3.7027 N 0 3 0 0 0 0 1.3523 1.2193 -4.5502 H 0 0 0 0 0 0 1.9936 0.2095 -3.4172 H 0 0 0 0 0 0 0.4179 0.0442 -3.8695 H 0 0 0 0 0 0 1.8531 2.6849 -2.4321 C 0 0 0 0 0 0 2.0249 3.4328 -3.6261 O 0 0 0 0 0 0 1.1783 3.8198 -3.8889 H 0 0 0 0 0 0 1.4734 3.6133 -1.2807 C 0 0 0 0 0 0 2.5231 4.5421 -1.0417 O 0 0 0 0 0 0 2.5963 5.1460 -1.7934 H 0 0 0 0 0 0 1.6562 4.7817 1.3853 N 0 3 0 0 0 0 2.1987 4.9607 0.5528 H 0 0 0 0 0 0 1.1100 5.5990 1.6131 H 0 0 0 0 0 0 2.2764 4.5673 2.1511 H 0 0 0 0 0 0 1.2211 2.7861 -0.0216 C 0 0 0 0 0 0 0.2017 1.7977 -0.2735 O 0 0 0 0 0 0 1.2347 -3.2346 1.5946 C 0 0 0 0 0 0 1.1413 -4.0232 2.8447 N 0 3 0 0 0 0 2.0433 -4.4205 3.0600 H 0 0 0 0 0 0 0.8496 -3.4217 3.6010 H 0 0 0 0 0 0 0.4671 -4.7641 2.7254 H 0 0 0 0 0 0 2.5588 -2.4802 1.5521 C 0 0 0 0 0 0 2.6677 -1.6627 0.2726 C 0 0 0 0 0 0 3.9490 -0.9712 0.2929 N 0 3 0 0 0 0 3.9102 -0.2107 0.9546 H 0 0 0 0 0 0 4.6758 -1.6170 0.5643 H 0 0 0 0 0 0 4.1489 -0.6073 -0.6264 H 0 0 0 0 0 0 1.5127 -0.6671 0.1948 C 0 0 0 0 0 0 1.6073 0.0828 -1.0320 O 0 0 0 0 0 0 0.1622 -1.3949 0.2453 C 0 0 0 0 0 0 -0.9018 -0.4245 0.2755 O 0 0 0 0 0 0 0.0491 -2.2770 1.4862 C 0 0 0 0 0 0 -1.1589 -3.0239 1.4288 O 0 0 0 0 0 0 -1.3035 -3.4698 2.2747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.22430702 > <CHROM.1> 175.87297504,51.59881222,159.18616033,-166.52127324,69.52632081,-161.82571297 63.41160390,-65.61750811,65.29564299,104.42766910,-131.32100306,-52.00165948 19.93771283,178.63210640,-178.40581818,55.34584876,67.54473314,-38.88342002 -73.73836152,170.79994577,141.01705712,67.06601776,-1.53543264,-0.58984455 0.95821971,0.78835671,0.15920322,-0.58087798 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -18.3643 > <SCORE.INTER> -29.9608 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.44594 > <SCORE.INTER.REPUL> 0.908238 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -30.3858 > <SCORE.INTER.norm> -0.713353 > <SCORE.INTRA> 10.8546 > <SCORE.INTRA.DIHEDRAL> 2.04926 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.515382 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.104184 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.55675 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.258443 > <SCORE.RESTR> 0.673801 > <SCORE.RESTR.CAVITY> 0.673801 > <SCORE.RESTR.norm> 0.0160429 > <SCORE.SYSTEM> 0.0680879 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.143221 > <SCORE.SYSTEM.POLAR> -0.00367628 > <SCORE.SYSTEM.VDW> 0.00897654 > <SCORE.SYSTEM.norm> 0.00162114 > <SCORE.heavy> 42 > <SCORE.norm> -0.437246 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.8385 -4.2821 3.1696 O 0 0 0 0 0 0 -1.2024 -3.8708 3.9651 H 0 0 0 0 0 0 0.0739 -3.3792 2.5416 C 0 0 0 0 0 0 -0.6125 -2.1461 1.9559 C 0 0 0 0 0 0 0.3519 -1.1918 1.5213 O 0 0 0 0 0 0 -1.4282 -2.4103 0.7004 C 0 0 0 0 0 0 -2.6033 -3.1199 1.0989 O 0 0 0 0 0 0 -1.6262 -0.9781 0.2405 C 0 0 0 0 0 0 -2.5110 -0.2519 1.1000 O 0 0 0 0 0 0 -2.2263 -0.3561 2.0185 H 0 0 0 0 0 0 -0.1890 -0.4725 0.4130 C 0 0 0 0 0 0 -3.2265 -2.6759 2.2701 C 0 0 0 0 0 0 -3.9337 -3.8582 2.9465 C 0 0 0 0 0 0 -4.8401 -4.5317 1.9796 N 0 3 0 0 0 0 -4.3432 -4.7074 1.1192 H 0 0 0 0 0 0 -5.1576 -5.4071 2.3691 H 0 0 0 0 0 0 -5.6350 -3.9379 1.7942 H 0 0 0 0 0 0 -4.6844 -3.3994 4.2009 C 0 0 0 0 0 0 -3.7516 -3.0577 5.2176 O 0 0 0 0 0 0 -3.1908 -2.3325 4.9101 H 0 0 0 0 0 0 -5.5802 -2.1941 3.8993 C 0 0 0 0 0 0 -6.6592 -2.5791 3.0570 O 0 0 0 0 0 0 -7.3206 -3.0556 3.5776 H 0 0 0 0 0 0 -4.7580 -1.0995 3.2248 C 0 0 0 0 0 0 -4.1467 -1.6195 2.0282 O 0 0 0 0 0 0 -5.5814 0.1170 2.8398 C 0 0 0 0 0 0 -4.8422 1.0182 1.9280 N 0 3 0 0 0 0 -4.3139 1.6852 2.4698 H 0 0 0 0 0 0 -4.2121 0.4754 1.3567 H 0 0 0 0 0 0 -5.4967 1.5076 1.3363 H 0 0 0 0 0 0 -1.0708 4.0947 0.8250 C 0 0 0 0 0 0 -0.3554 1.6956 -1.9062 C 0 0 0 0 0 0 -0.9511 2.4291 -3.1055 C 0 0 0 0 0 0 -0.3870 1.8927 -4.3671 N 0 3 0 0 0 0 0.5809 2.1678 -4.4469 H 0 0 0 0 0 0 -0.4511 0.8862 -4.3629 H 0 0 0 0 0 0 -0.9069 2.2596 -5.1508 H 0 0 0 0 0 0 -0.6503 3.9190 -3.0118 C 0 0 0 0 0 0 -1.2745 4.5994 -4.0896 O 0 0 0 0 0 0 -1.0674 5.5428 -4.0388 H 0 0 0 0 0 0 -1.1641 4.4613 -1.6800 C 0 0 0 0 0 0 -0.8258 5.8365 -1.5547 O 0 0 0 0 0 0 -1.3009 6.3475 -2.2242 H 0 0 0 0 0 0 -0.1782 3.6531 1.9211 N 0 3 0 0 0 0 0.4625 2.9549 1.5727 H 0 0 0 0 0 0 0.3427 4.4439 2.2695 H 0 0 0 0 0 0 -0.7314 3.2595 2.6668 H 0 0 0 0 0 0 -0.5385 3.6704 -0.5327 C 0 0 0 0 0 0 -0.8227 2.2650 -0.6862 O 0 0 0 0 0 0 4.0685 0.1289 0.5356 C 0 0 0 0 0 0 4.8041 -0.2566 1.7619 N 0 3 0 0 0 0 4.3245 0.1089 2.5707 H 0 0 0 0 0 0 4.8500 -1.2630 1.8244 H 0 0 0 0 0 0 5.7389 0.1209 1.7260 H 0 0 0 0 0 0 3.8479 1.6371 0.5128 C 0 0 0 0 0 0 3.0903 2.0479 -0.7421 C 0 0 0 0 0 0 2.9143 3.4928 -0.7039 N 0 3 0 0 0 0 2.4415 3.7516 0.1489 H 0 0 0 0 0 0 3.8171 3.9429 -0.7384 H 0 0 0 0 0 0 2.3626 3.7850 -1.4963 H 0 0 0 0 0 0 1.7404 1.3358 -0.7878 C 0 0 0 0 0 0 1.0420 1.7080 -1.9920 O 0 0 0 0 0 0 1.9269 -0.1874 -0.7561 C 0 0 0 0 0 0 0.6367 -0.8248 -0.6948 O 0 0 0 0 0 0 2.7420 -0.6252 0.4582 C 0 0 0 0 0 0 2.9952 -2.0218 0.3812 O 0 0 0 0 0 0 3.5686 -2.2049 -0.3758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -62.75191808 > <CHROM.1> -67.82291501,171.41393169,41.77035817,-150.68106020,50.61439394,-76.78030980 48.82476575,60.89435476,76.28588752,-167.09668688,-89.02221861,-161.86795228 -15.17613267,165.98487549,-70.40377977,-178.84599345,65.74304333,53.32614372 -56.40929847,-150.58150680,-58.18704833,-56.31267530,-0.96254007,0.07629946 0.62796218,-2.20323369,0.13754060,-0.57521785 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -18.0673 > <SCORE.INTER> -22.8155 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.27161 > <SCORE.INTER.REPUL> 0.149272 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.4384 > <SCORE.INTER.norm> -0.543225 > <SCORE.INTRA> 4.81302 > <SCORE.INTRA.DIHEDRAL> -1.36647 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.148139 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.99992 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.114596 > <SCORE.RESTR> 0.0412397 > <SCORE.RESTR.CAVITY> 0.0412397 > <SCORE.RESTR.norm> 0.000981897 > <SCORE.SYSTEM> -0.106087 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.172003 > <SCORE.SYSTEM.VDW> -0.192088 > <SCORE.SYSTEM.norm> -0.00252588 > <SCORE.heavy> 42 > <SCORE.norm> -0.430173 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -6.6803 -0.7198 2.0733 O 0 0 0 0 0 0 -7.2433 -0.9192 1.3132 H 0 0 0 0 0 0 -5.4374 -0.1823 1.6170 C 0 0 0 0 0 0 -4.6568 -1.1504 0.7292 C 0 0 0 0 0 0 -3.5000 -0.5177 0.1897 O 0 0 0 0 0 0 -4.0842 -2.3568 1.4561 C 0 0 0 0 0 0 -5.1786 -3.2194 1.7748 O 0 0 0 0 0 0 -3.1265 -2.8460 0.3860 C 0 0 0 0 0 0 -3.8132 -3.3968 -0.7429 O 0 0 0 0 0 0 -4.2881 -2.6932 -1.2064 H 0 0 0 0 0 0 -2.4844 -1.5052 0.0110 C 0 0 0 0 0 0 -4.9405 -4.1814 2.7623 C 0 0 0 0 0 0 -6.0164 -5.2724 2.6758 C 0 0 0 0 0 0 -7.3700 -4.6592 2.7218 N 0 3 0 0 0 0 -8.0674 -5.3869 2.7657 H 0 0 0 0 0 0 -7.4458 -4.0712 3.5387 H 0 0 0 0 0 0 -7.5153 -4.1029 1.8922 H 0 0 0 0 0 0 -5.8284 -6.3129 3.7847 C 0 0 0 0 0 0 -4.6688 -7.0906 3.5183 O 0 0 0 0 0 0 -4.5160 -7.7029 4.2509 H 0 0 0 0 0 0 -5.6935 -5.6420 5.1552 C 0 0 0 0 0 0 -6.9280 -5.0496 5.5387 O 0 0 0 0 0 0 -6.9544 -4.1324 5.2326 H 0 0 0 0 0 0 -4.6003 -4.5787 5.1008 C 0 0 0 0 0 0 -4.9057 -3.6210 4.0685 O 0 0 0 0 0 0 -4.4345 -3.8225 6.4072 C 0 0 0 0 0 0 -3.9623 -4.7030 7.4989 N 0 3 0 0 0 0 -3.9708 -4.1933 8.3694 H 0 0 0 0 0 0 -4.5720 -5.5035 7.5727 H 0 0 0 0 0 0 -3.0230 -5.0120 7.2984 H 0 0 0 0 0 0 2.1869 4.4011 0.2107 C 0 0 0 0 0 0 -0.4626 1.8239 -0.0450 C 0 0 0 0 0 0 -1.3365 2.4094 -1.1516 C 0 0 0 0 0 0 -2.1894 1.3522 -1.7453 N 0 3 0 0 0 0 -2.7948 1.7601 -2.4426 H 0 0 0 0 0 0 -1.6056 0.6513 -2.1756 H 0 0 0 0 0 0 -2.7492 0.9257 -1.0217 H 0 0 0 0 0 0 -0.4650 3.0239 -2.2387 C 0 0 0 0 0 0 -1.2884 3.6323 -3.2218 O 0 0 0 0 0 0 -1.9113 4.2352 -2.7927 H 0 0 0 0 0 0 0.4684 4.0619 -1.6195 C 0 0 0 0 0 0 1.3333 4.5906 -2.6164 O 0 0 0 0 0 0 0.8119 5.0734 -3.2722 H 0 0 0 0 0 0 2.9362 3.7554 1.3128 N 0 3 0 0 0 0 3.7450 3.2817 0.9376 H 0 0 0 0 0 0 3.2338 4.4576 1.9734 H 0 0 0 0 0 0 2.3407 3.0871 1.7775 H 0 0 0 0 0 0 1.2955 3.4079 -0.5143 C 0 0 0 0 0 0 0.4256 2.8124 0.4698 O 0 0 0 0 0 0 1.9375 -2.7636 1.2299 C 0 0 0 0 0 0 2.4821 -3.6892 2.2498 N 0 3 0 0 0 0 2.1080 -4.6138 2.0989 H 0 0 0 0 0 0 3.4884 -3.7174 2.1756 H 0 0 0 0 0 0 2.2219 -3.3669 3.1697 H 0 0 0 0 0 0 2.7513 -1.4746 1.2085 C 0 0 0 0 0 0 2.2011 -0.5120 0.1655 C 0 0 0 0 0 0 3.0191 0.6922 0.1944 N 0 3 0 0 0 0 2.9142 1.1487 1.0879 H 0 0 0 0 0 0 3.9877 0.4447 0.0544 H 0 0 0 0 0 0 2.7226 1.3174 -0.5396 H 0 0 0 0 0 0 0.7426 -0.1873 0.4795 C 0 0 0 0 0 0 0.2212 0.7016 -0.5276 O 0 0 0 0 0 0 -0.1040 -1.4671 0.5185 C 0 0 0 0 0 0 -1.4480 -1.1380 0.9188 O 0 0 0 0 0 0 0.4622 -2.4814 1.5090 C 0 0 0 0 0 0 -0.2763 -3.6928 1.4217 O 0 0 0 0 0 0 -0.0759 -4.2491 2.1871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 53.88647229 > <CHROM.1> -61.01322460,173.88204203,-162.26897865,-162.44357832,67.62167223,-148.92005284 -173.88823768,175.92801120,-90.89940778,65.05392619,-173.26643533,177.64836734 81.05464478,-161.34714697,177.17427636,52.09908786,64.72261364,-165.26435558 -64.58251059,-131.55872331,122.36066474,72.11495927,-2.00560739,-1.22921234 1.32066541,2.21000383,0.07663808,2.49934715 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -17.8494 > <SCORE.INTER> -25.5134 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.00746 > <SCORE.INTER.REPUL> 0.130073 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.5384 > <SCORE.INTER.norm> -0.607462 > <SCORE.INTRA> 6.99548 > <SCORE.INTRA.DIHEDRAL> 7.47941 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.572587 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.30898 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.166559 > <SCORE.RESTR> 0.581975 > <SCORE.RESTR.CAVITY> 0.581975 > <SCORE.RESTR.norm> 0.0138565 > <SCORE.SYSTEM> 0.0865438 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.312063 > <SCORE.SYSTEM.POLAR> -0.0247991 > <SCORE.SYSTEM.VDW> 0.0148295 > <SCORE.SYSTEM.norm> 0.00206057 > <SCORE.heavy> 42 > <SCORE.norm> -0.424986 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 6.1244 1.4317 0.6288 O 0 0 0 0 0 0 7.0231 1.5960 0.3131 H 0 0 0 0 0 0 5.5344 2.6638 1.0481 C 0 0 0 0 0 0 4.1005 2.5004 1.5500 C 0 0 0 0 0 0 3.2174 2.2185 0.4683 O 0 0 0 0 0 0 3.8868 1.3226 2.4874 C 0 0 0 0 0 0 4.4964 1.6576 3.7362 O 0 0 0 0 0 0 2.3705 1.2746 2.4660 C 0 0 0 0 0 0 1.7849 2.3893 3.1471 O 0 0 0 0 0 0 2.0976 2.4087 4.0622 H 0 0 0 0 0 0 2.1501 1.4041 0.9543 C 0 0 0 0 0 0 5.8933 1.5954 3.7788 C 0 0 0 0 0 0 6.3271 0.1512 4.0643 C 0 0 0 0 0 0 5.6469 -0.3539 5.2860 N 0 3 0 0 0 0 6.0546 0.0789 6.1011 H 0 0 0 0 0 0 4.6641 -0.1284 5.2418 H 0 0 0 0 0 0 5.7601 -1.3552 5.3441 H 0 0 0 0 0 0 7.8515 0.0531 4.1836 C 0 0 0 0 0 0 8.4436 0.2385 2.9047 O 0 0 0 0 0 0 8.1743 1.0950 2.5458 H 0 0 0 0 0 0 8.3982 1.0996 5.1595 C 0 0 0 0 0 0 7.9967 0.7928 6.4887 O 0 0 0 0 0 0 8.3648 1.4492 7.0964 H 0 0 0 0 0 0 7.8873 2.4832 4.7676 C 0 0 0 0 0 0 6.4467 2.4800 4.7444 O 0 0 0 0 0 0 8.3383 3.5794 5.7168 C 0 0 0 0 0 0 7.7610 4.8936 5.3572 N 0 3 0 0 0 0 7.9975 5.5704 6.0669 H 0 0 0 0 0 0 8.1351 5.1935 4.4695 H 0 0 0 0 0 0 6.7576 4.8124 5.2899 H 0 0 0 0 0 0 -3.9380 1.9761 -0.6518 C 0 0 0 0 0 0 -0.8509 0.1816 0.3364 C 0 0 0 0 0 0 -1.4341 -1.0367 1.0482 C 0 0 0 0 0 0 -0.4238 -2.1188 1.1244 N 0 3 0 0 0 0 -0.2731 -2.5042 0.2037 H 0 0 0 0 0 0 0.4435 -1.7449 1.4783 H 0 0 0 0 0 0 -0.7543 -2.8447 1.7431 H 0 0 0 0 0 0 -2.6606 -1.5436 0.3014 C 0 0 0 0 0 0 -3.2382 -2.6265 1.0143 O 0 0 0 0 0 0 -2.6001 -3.3511 1.0728 H 0 0 0 0 0 0 -3.6741 -0.4107 0.1552 C 0 0 0 0 0 0 -4.7924 -0.8567 -0.6012 O 0 0 0 0 0 0 -5.2769 -1.5245 -0.0968 H 0 0 0 0 0 0 -3.2863 3.1025 -1.3586 N 0 3 0 0 0 0 -2.3223 3.1704 -1.0666 H 0 0 0 0 0 0 -3.3259 2.9426 -2.3541 H 0 0 0 0 0 0 -3.7662 3.9613 -1.1363 H 0 0 0 0 0 0 -3.0155 0.7740 -0.5489 C 0 0 0 0 0 0 -1.8423 1.1930 0.1776 O 0 0 0 0 0 0 2.9125 1.2166 -3.2800 C 0 0 0 0 0 0 3.9211 2.1305 -3.8639 N 0 3 0 0 0 0 4.8157 1.6656 -3.8994 H 0 0 0 0 0 0 3.6396 2.3897 -4.7979 H 0 0 0 0 0 0 3.9948 2.9589 -3.2930 H 0 0 0 0 0 0 1.5097 1.7522 -3.5433 C 0 0 0 0 0 0 0.4618 0.8233 -2.9463 C 0 0 0 0 0 0 -0.8495 1.3879 -3.2324 N 0 3 0 0 0 0 -1.5645 0.7220 -2.9813 H 0 0 0 0 0 0 -0.9754 2.2348 -2.6978 H 0 0 0 0 0 0 -0.9169 1.5986 -4.2166 H 0 0 0 0 0 0 0.6824 0.6942 -1.4409 C 0 0 0 0 0 0 -0.2956 -0.2083 -0.8882 O 0 0 0 0 0 0 2.0919 0.1657 -1.1405 C 0 0 0 0 0 0 2.3036 0.1549 0.2841 O 0 0 0 0 0 0 3.1652 1.0404 -1.7835 C 0 0 0 0 0 0 4.4418 0.4475 -1.5855 O 0 0 0 0 0 0 4.5329 -0.3233 -2.1626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -178.37924324 > <CHROM.1> 179.34836839,-71.29982225,-75.22142557,-84.35843836,-57.97713497,-66.47568793 -73.36208320,57.68331764,178.72591130,-176.56048477,173.61583276,-178.99412365 -40.31112758,-158.88228473,-70.64501029,-61.51539905,67.23415379,-165.52373408 170.89410057,-138.57008115,-57.46802312,-48.56822870,2.52597624,1.00747290 1.11985065,-0.47077405,-0.27802798,-1.36005088 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -17.7915 > <SCORE.INTER> -21.3012 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.34249 > <SCORE.INTER.REPUL> 0.492156 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -19.9975 > <SCORE.INTER.norm> -0.50717 > <SCORE.INTRA> 3.67812 > <SCORE.INTRA.DIHEDRAL> -6.3172 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.989501 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.00438617 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.45048 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0875742 > <SCORE.RESTR> 0.0373973 > <SCORE.RESTR.CAVITY> 0.0373973 > <SCORE.RESTR.norm> 0.000890412 > <SCORE.SYSTEM> -0.205827 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.148572 > <SCORE.SYSTEM.VDW> -0.280113 > <SCORE.SYSTEM.norm> -0.00490065 > <SCORE.heavy> 42 > <SCORE.norm> -0.423606 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -5.6173 0.5510 0.4650 O 0 0 0 0 0 0 -4.7699 0.8759 0.1320 H 0 0 0 0 0 0 -5.3963 -0.5926 1.2929 C 0 0 0 0 0 0 -4.5676 -1.6773 0.6062 C 0 0 0 0 0 0 -3.3463 -1.1384 0.1085 O 0 0 0 0 0 0 -4.1034 -2.7972 1.5237 C 0 0 0 0 0 0 -5.2493 -3.5924 1.8367 O 0 0 0 0 0 0 -3.0664 -3.4325 0.6166 C 0 0 0 0 0 0 -3.6623 -4.1030 -0.4989 O 0 0 0 0 0 0 -3.9734 -3.4488 -1.1399 H 0 0 0 0 0 0 -2.3502 -2.1605 0.1474 C 0 0 0 0 0 0 -5.0646 -4.5919 2.7980 C 0 0 0 0 0 0 -6.1834 -5.6340 2.6660 C 0 0 0 0 0 0 -7.5109 -4.9663 2.7136 N 0 3 0 0 0 0 -7.6286 -4.5156 3.6085 H 0 0 0 0 0 0 -7.5672 -4.2759 1.9795 H 0 0 0 0 0 0 -8.2381 -5.6544 2.5848 H 0 0 0 0 0 0 -6.0536 -6.7133 3.7456 C 0 0 0 0 0 0 -4.9238 -7.5308 3.4703 O 0 0 0 0 0 0 -4.1154 -7.0127 3.5849 H 0 0 0 0 0 0 -5.9095 -6.0891 5.1369 C 0 0 0 0 0 0 -7.1234 -5.4570 5.5229 O 0 0 0 0 0 0 -7.8395 -6.1071 5.5234 H 0 0 0 0 0 0 -4.7725 -5.0712 5.1275 C 0 0 0 0 0 0 -5.0241 -4.0719 4.1205 O 0 0 0 0 0 0 -4.5930 -4.3612 6.4578 C 0 0 0 0 0 0 -3.5078 -3.3565 6.4057 N 0 3 0 0 0 0 -3.3403 -2.9940 7.3321 H 0 0 0 0 0 0 -2.6656 -3.7891 6.0572 H 0 0 0 0 0 0 -3.7778 -2.6022 5.7924 H 0 0 0 0 0 0 2.2522 3.8340 0.7599 C 0 0 0 0 0 0 -0.4839 1.4068 0.1687 C 0 0 0 0 0 0 -1.2120 2.0637 -1.0014 C 0 0 0 0 0 0 -2.0529 1.0674 -1.7070 N 0 3 0 0 0 0 -2.7335 1.5458 -2.2788 H 0 0 0 0 0 0 -1.4695 0.4890 -2.2921 H 0 0 0 0 0 0 -2.5289 0.4892 -1.0302 H 0 0 0 0 0 0 -0.2063 2.6573 -1.9787 C 0 0 0 0 0 0 -0.8955 3.3316 -3.0203 O 0 0 0 0 0 0 -1.4284 4.0461 -2.6447 H 0 0 0 0 0 0 0.7110 3.6296 -1.2404 C 0 0 0 0 0 0 1.6969 4.1357 -2.1311 O 0 0 0 0 0 0 1.2725 4.6900 -2.8002 H 0 0 0 0 0 0 3.4972 4.2073 0.0503 N 0 3 0 0 0 0 3.9225 4.9989 0.5106 H 0 0 0 0 0 0 4.1374 3.4275 0.0619 H 0 0 0 0 0 0 3.2800 4.4502 -0.9041 H 0 0 0 0 0 0 1.3894 2.9068 -0.0782 C 0 0 0 0 0 0 0.3966 2.3346 0.7973 O 0 0 0 0 0 0 2.0974 -3.0477 1.5792 C 0 0 0 0 0 0 2.6670 -3.9237 2.6287 N 0 3 0 0 0 0 2.3151 -4.8619 2.5114 H 0 0 0 0 0 0 3.6735 -3.9300 2.5521 H 0 0 0 0 0 0 2.4015 -3.5760 3.5378 H 0 0 0 0 0 0 2.8028 -1.6963 1.5891 C 0 0 0 0 0 0 2.2255 -0.7839 0.5159 C 0 0 0 0 0 0 2.9398 0.4835 0.5767 N 0 3 0 0 0 0 2.7921 0.9943 -0.2806 H 0 0 0 0 0 0 2.5967 1.0263 1.3556 H 0 0 0 0 0 0 3.9257 0.3079 0.6979 H 0 0 0 0 0 0 0.7321 -0.5795 0.7592 C 0 0 0 0 0 0 0.1879 0.2619 -0.2763 O 0 0 0 0 0 0 -0.0076 -1.9245 0.7653 C 0 0 0 0 0 0 -1.3915 -1.7063 1.1001 O 0 0 0 0 0 0 0.5923 -2.8872 1.7870 C 0 0 0 0 0 0 -0.0394 -4.1554 1.6718 O 0 0 0 0 0 0 0.2360 -4.7213 2.4061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.63785579 > <CHROM.1> -53.00649194,53.58496957,-172.88430727,-160.36206887,74.53554699,-139.41068748 -62.49130150,67.82592120,58.72768096,-178.48654495,-172.75092616,-73.00215584 165.02361535,-170.05526913,162.63285453,60.52947766,66.98502518,-170.00879110 162.50966094,-124.82646420,122.44648670,66.80956662,-1.91416988,-1.53229169 1.36414911,2.23966011,0.10131984,2.52453687 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -17.6207 > <SCORE.INTER> -20.7721 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.16856 > <SCORE.INTER.REPUL> 0.171074 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -21.8544 > <SCORE.INTER.norm> -0.494575 > <SCORE.INTRA> 2.88468 > <SCORE.INTRA.DIHEDRAL> 5.50531 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.432808 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0615144 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.296 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0686829 > <SCORE.RESTR> 0.189824 > <SCORE.RESTR.CAVITY> 0.189824 > <SCORE.RESTR.norm> 0.00451961 > <SCORE.SYSTEM> 0.0769805 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.148836 > <SCORE.SYSTEM.POLAR> -0.00297735 > <SCORE.SYSTEM.VDW> 0.0126854 > <SCORE.SYSTEM.norm> 0.00183287 > <SCORE.heavy> 42 > <SCORE.norm> -0.419539 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -3.3056 2.6642 1.1926 O 0 0 0 0 0 0 -3.0857 2.0405 1.8977 H 0 0 0 0 0 0 -4.2225 2.0512 0.2839 C 0 0 0 0 0 0 -3.7328 0.7025 -0.2414 C 0 0 0 0 0 0 -2.3821 0.7951 -0.6847 O 0 0 0 0 0 0 -3.6799 -0.4031 0.8010 C 0 0 0 0 0 0 -5.0283 -0.7807 1.0883 O 0 0 0 0 0 0 -2.8436 -1.4111 0.0353 C 0 0 0 0 0 0 -3.5602 -1.9844 -1.0634 O 0 0 0 0 0 0 -3.5549 -1.3681 -1.8088 H 0 0 0 0 0 0 -1.7500 -0.4689 -0.4814 C 0 0 0 0 0 0 -5.2016 -2.0051 1.7426 C 0 0 0 0 0 0 -6.6901 -2.3787 1.7313 C 0 0 0 0 0 0 -7.5009 -1.2613 2.2831 N 0 3 0 0 0 0 -8.3803 -1.6201 2.6234 H 0 0 0 0 0 0 -6.9996 -0.8244 3.0425 H 0 0 0 0 0 0 -7.6728 -0.5807 1.5578 H 0 0 0 0 0 0 -6.9305 -3.6841 2.4966 C 0 0 0 0 0 0 -6.3984 -4.7757 1.7578 O 0 0 0 0 0 0 -6.4972 -5.5901 2.2697 H 0 0 0 0 0 0 -6.2836 -3.6387 3.8843 C 0 0 0 0 0 0 -6.9603 -2.7032 4.7144 O 0 0 0 0 0 0 -7.9084 -2.8945 4.7094 H 0 0 0 0 0 0 -4.8137 -3.2502 3.7528 C 0 0 0 0 0 0 -4.7052 -1.9836 3.0746 O 0 0 0 0 0 0 -4.1044 -3.1280 5.0900 C 0 0 0 0 0 0 -4.6821 -2.0517 5.9253 N 0 3 0 0 0 0 -4.8169 -1.2252 5.3629 H 0 0 0 0 0 0 -5.5704 -2.3540 6.2961 H 0 0 0 0 0 0 -4.0530 -1.8428 6.6860 H 0 0 0 0 0 0 5.9579 1.1261 -1.4464 C 0 0 0 0 0 0 2.6598 1.6791 0.1487 C 0 0 0 0 0 0 2.1573 2.8934 -0.6283 C 0 0 0 0 0 0 0.6862 3.0166 -0.4926 N 0 3 0 0 0 0 0.2394 2.2336 -0.9466 H 0 0 0 0 0 0 0.4382 3.0245 0.4850 H 0 0 0 0 0 0 0.3793 3.8759 -0.9243 H 0 0 0 0 0 0 2.5184 2.7599 -2.1017 C 0 0 0 0 0 0 2.1150 3.9288 -2.7985 O 0 0 0 0 0 0 2.4102 4.7117 -2.3132 H 0 0 0 0 0 0 4.0255 2.5582 -2.2422 C 0 0 0 0 0 0 4.3621 2.3635 -3.6097 O 0 0 0 0 0 0 4.0803 1.4815 -3.8885 H 0 0 0 0 0 0 6.5030 0.9774 -0.0776 N 0 3 0 0 0 0 7.3068 1.5784 0.0318 H 0 0 0 0 0 0 5.7964 1.2346 0.5953 H 0 0 0 0 0 0 6.7773 0.0185 0.0724 H 0 0 0 0 0 0 4.4542 1.3392 -1.4276 C 0 0 0 0 0 0 4.0596 1.4996 -0.0499 O 0 0 0 0 0 0 1.2668 -3.1504 1.7662 C 0 0 0 0 0 0 0.9919 -4.1269 2.8451 N 0 3 0 0 0 0 0.5788 -3.6507 3.6327 H 0 0 0 0 0 0 0.3542 -4.8322 2.5063 H 0 0 0 0 0 0 1.8550 -4.5639 3.1312 H 0 0 0 0 0 0 2.5330 -2.3637 2.0856 C 0 0 0 0 0 0 2.8269 -1.3537 0.9852 C 0 0 0 0 0 0 4.0431 -0.6400 1.3483 N 0 3 0 0 0 0 4.7951 -1.3002 1.4761 H 0 0 0 0 0 0 4.2853 0.0081 0.6132 H 0 0 0 0 0 0 3.8913 -0.1328 2.2069 H 0 0 0 0 0 0 1.6521 -0.3892 0.8410 C 0 0 0 0 0 0 1.9260 0.5455 -0.2209 O 0 0 0 0 0 0 0.3570 -1.1516 0.5284 C 0 0 0 0 0 0 -0.7467 -0.2264 0.5024 O 0 0 0 0 0 0 0.0696 -2.2195 1.5808 C 0 0 0 0 0 0 -1.0650 -2.9801 1.1874 O 0 0 0 0 0 0 -1.1801 -3.7252 1.7930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.01007940 > <CHROM.1> -53.01123820,-47.92890867,163.53878269,-169.24967242,79.61721746,-156.73236802 -156.99186366,176.15915720,52.32046250,-63.02275312,-45.60791927,128.57389154 -131.48713194,-143.52455805,-66.13291813,47.85774836,-73.34511688,78.21443807 57.36090781,-85.94504085,142.58441483,50.66277867,-0.99947430,-0.54938386 0.87712252,2.61271879,-0.06382720,2.48274574 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -17.3921 > <SCORE.INTER> -28.2242 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.73314 > <SCORE.INTER.REPUL> 1.96767 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -29.5699 > <SCORE.INTER.norm> -0.672005 > <SCORE.INTRA> 10.8038 > <SCORE.INTRA.DIHEDRAL> 10.5509 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.231037 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.74278 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.257233 > <SCORE.RESTR> 0.00147782 > <SCORE.RESTR.CAVITY> 0.00147782 > <SCORE.RESTR.norm> 3.51861e-05 > <SCORE.SYSTEM> 0.0268474 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.154892 > <SCORE.SYSTEM.POLAR> -0.0111236 > <SCORE.SYSTEM.VDW> -0.0127781 > <SCORE.SYSTEM.norm> 0.000639223 > <SCORE.heavy> 42 > <SCORE.norm> -0.414098 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.0098 1.6695 -2.4427 O 0 0 0 0 0 0 0.5969 2.2128 -1.9220 H 0 0 0 0 0 0 -0.6630 0.7308 -1.5858 C 0 0 0 0 0 0 0.3115 -0.1960 -0.8605 C 0 0 0 0 0 0 1.5687 0.4459 -0.6684 O 0 0 0 0 0 0 -0.1041 -0.5732 0.5525 C 0 0 0 0 0 0 -1.2000 -1.4845 0.4440 O 0 0 0 0 0 0 1.2110 -1.1516 1.0401 C 0 0 0 0 0 0 1.5197 -2.3990 0.4093 O 0 0 0 0 0 0 0.8683 -3.0637 0.6727 H 0 0 0 0 0 0 2.1553 -0.0553 0.5329 C 0 0 0 0 0 0 -2.4167 -1.0558 0.9853 C 0 0 0 0 0 0 -3.5565 -1.9013 0.4010 C 0 0 0 0 0 0 -3.4977 -1.8803 -1.0844 N 0 3 0 0 0 0 -3.8772 -2.7414 -1.4482 H 0 0 0 0 0 0 -4.0379 -1.1016 -1.4319 H 0 0 0 0 0 0 -2.5380 -1.7831 -1.3815 H 0 0 0 0 0 0 -4.9148 -1.4192 0.9206 C 0 0 0 0 0 0 -5.0447 -1.7506 2.2968 O 0 0 0 0 0 0 -5.9027 -1.4456 2.6222 H 0 0 0 0 0 0 -5.0708 0.0938 0.7394 C 0 0 0 0 0 0 -5.1723 0.4180 -0.6414 O 0 0 0 0 0 0 -6.0461 0.1636 -0.9690 H 0 0 0 0 0 0 -3.8729 0.8107 1.3559 C 0 0 0 0 0 0 -2.6559 0.3266 0.7555 O 0 0 0 0 0 0 -3.9180 2.3177 1.1740 C 0 0 0 0 0 0 -3.8567 2.7039 -0.2532 N 0 3 0 0 0 0 -3.7838 3.7073 -0.3273 H 0 0 0 0 0 0 -3.0502 2.2762 -0.6829 H 0 0 0 0 0 0 -4.6937 2.3912 -0.7219 H 0 0 0 0 0 0 7.4055 -1.1128 4.8483 C 0 0 0 0 0 0 4.0492 0.1043 3.8576 C 0 0 0 0 0 0 3.3654 0.2209 5.2177 C 0 0 0 0 0 0 2.1869 1.1153 5.1246 N 0 3 0 0 0 0 1.4760 0.6777 4.5571 H 0 0 0 0 0 0 1.8210 1.2866 6.0487 H 0 0 0 0 0 0 2.4615 1.9909 4.7040 H 0 0 0 0 0 0 4.3392 0.7754 6.2489 C 0 0 0 0 0 0 3.7162 0.8059 7.5238 O 0 0 0 0 0 0 4.3752 1.0161 8.1999 H 0 0 0 0 0 0 5.5884 -0.1016 6.2954 C 0 0 0 0 0 0 6.5320 0.4483 7.2057 O 0 0 0 0 0 0 6.8149 1.3176 6.8905 H 0 0 0 0 0 0 8.3431 -0.7300 3.7679 N 0 3 0 0 0 0 8.2632 0.2603 3.5881 H 0 0 0 0 0 0 9.2874 -0.9456 4.0504 H 0 0 0 0 0 0 8.1172 -1.2432 2.9296 H 0 0 0 0 0 0 6.2056 -0.1831 4.9005 C 0 0 0 0 0 0 5.2349 -0.6802 3.9570 O 0 0 0 0 0 0 4.7539 3.0110 -0.5505 C 0 0 0 0 0 0 4.9990 3.0983 -2.0084 N 0 3 0 0 0 0 5.0816 2.1689 -2.3919 H 0 0 0 0 0 0 4.2286 3.5775 -2.4511 H 0 0 0 0 0 0 5.8529 3.6086 -2.1760 H 0 0 0 0 0 0 5.9826 2.4436 0.1513 C 0 0 0 0 0 0 5.7441 2.3459 1.6516 C 0 0 0 0 0 0 6.9494 1.8011 2.2603 N 0 3 0 0 0 0 7.7469 2.3501 1.9770 H 0 0 0 0 0 0 6.8612 1.8290 3.2654 H 0 0 0 0 0 0 7.0749 0.8462 1.9604 H 0 0 0 0 0 0 4.5409 1.4470 1.9268 C 0 0 0 0 0 0 4.3048 1.3825 3.3468 O 0 0 0 0 0 0 3.2867 1.9859 1.2248 C 0 0 0 0 0 0 2.1983 1.0624 1.4174 O 0 0 0 0 0 0 3.5165 2.1584 -0.2745 C 0 0 0 0 0 0 2.3773 2.7735 -0.8613 O 0 0 0 0 0 0 2.4971 2.8277 -1.8195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -64.59338391 > <CHROM.1> -59.10614161,28.43241530,-117.08898643,161.64440633,-65.63049253,-80.57655354 150.72281781,-179.98433509,74.00353015,-63.39781874,-173.65334140,-153.30768747 27.32764047,-160.84886377,67.81548684,170.61810566,-63.16299957,66.87658537 53.20289304,-135.18395530,-82.30463954,61.67218847,1.57633130,0.48311108 1.67941409,-2.79564294,0.22128801,1.91758554 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -16.9457 > <SCORE.INTER> -23.9787 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.43517 > <SCORE.INTER.REPUL> 1.12007 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -22.0994 > <SCORE.INTER.norm> -0.57092 > <SCORE.INTRA> 7.11579 > <SCORE.INTRA.DIHEDRAL> 9.19725 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.335862 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.65909 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.169424 > <SCORE.RESTR> 0.00579422 > <SCORE.RESTR.CAVITY> 0.00579422 > <SCORE.RESTR.norm> 0.000137958 > <SCORE.SYSTEM> -0.0886296 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.235808 > <SCORE.SYSTEM.VDW> -0.206534 > <SCORE.SYSTEM.norm> -0.00211023 > <SCORE.heavy> 42 > <SCORE.norm> -0.403469 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 5.5924 -0.4209 -1.7052 O 0 0 0 0 0 0 5.4859 0.0118 -2.5630 H 0 0 0 0 0 0 4.3235 -0.5039 -1.0531 C 0 0 0 0 0 0 3.8255 0.8460 -0.5391 C 0 0 0 0 0 0 2.4676 1.0579 -0.9142 O 0 0 0 0 0 0 3.7903 0.9744 0.9755 C 0 0 0 0 0 0 5.1433 1.0788 1.4245 O 0 0 0 0 0 0 2.9417 2.2270 1.0877 C 0 0 0 0 0 0 3.6401 3.3946 0.6424 O 0 0 0 0 0 0 3.8801 3.2913 -0.2889 H 0 0 0 0 0 0 1.8394 1.8575 0.0881 C 0 0 0 0 0 0 5.3668 1.9119 2.5260 C 0 0 0 0 0 0 6.8780 2.0705 2.7421 C 0 0 0 0 0 0 7.5233 0.7344 2.8348 N 0 3 0 0 0 0 7.1441 0.1278 2.1234 H 0 0 0 0 0 0 8.5188 0.8310 2.6986 H 0 0 0 0 0 0 7.3453 0.3376 3.7457 H 0 0 0 0 0 0 7.1649 2.9249 3.9811 C 0 0 0 0 0 0 6.8113 4.2770 3.7213 O 0 0 0 0 0 0 7.3308 4.6086 2.9762 H 0 0 0 0 0 0 6.3857 2.4146 5.1972 C 0 0 0 0 0 0 6.8885 1.1504 5.6109 O 0 0 0 0 0 0 7.7802 1.2596 5.9693 H 0 0 0 0 0 0 4.9054 2.2966 4.8456 C 0 0 0 0 0 0 4.7445 1.4266 3.7085 O 0 0 0 0 0 0 4.0622 1.7442 5.9814 C 0 0 0 0 0 0 4.1719 2.5712 7.2036 N 0 3 0 0 0 0 4.9860 2.2894 7.7284 H 0 0 0 0 0 0 4.2586 3.5427 6.9455 H 0 0 0 0 0 0 3.3461 2.4452 7.7694 H 0 0 0 0 0 0 -2.7600 -5.1015 1.1078 C 0 0 0 0 0 0 -0.7033 -2.1783 2.0834 C 0 0 0 0 0 0 0.5431 -2.8665 2.6347 C 0 0 0 0 0 0 1.6838 -1.9200 2.6585 N 0 3 0 0 0 0 1.4491 -1.1243 3.2336 H 0 0 0 0 0 0 2.4959 -2.3816 3.0387 H 0 0 0 0 0 0 1.8827 -1.6091 1.7190 H 0 0 0 0 0 0 0.9035 -4.0688 1.7723 C 0 0 0 0 0 0 2.0158 -4.7445 2.3386 O 0 0 0 0 0 0 2.2337 -5.5164 1.7980 H 0 0 0 0 0 0 -0.2946 -5.0116 1.6838 C 0 0 0 0 0 0 0.0105 -6.1022 0.8242 O 0 0 0 0 0 0 0.3925 -5.7670 0.0016 H 0 0 0 0 0 0 -3.3167 -5.3023 2.4653 N 0 3 0 0 0 0 -4.2157 -5.7565 2.3965 H 0 0 0 0 0 0 -2.6884 -5.8794 3.0041 H 0 0 0 0 0 0 -3.4255 -4.4084 2.9193 H 0 0 0 0 0 0 -1.5025 -4.2503 1.1411 C 0 0 0 0 0 0 -1.7806 -3.1045 1.9714 O 0 0 0 0 0 0 -2.2639 1.5212 -1.3842 C 0 0 0 0 0 0 -3.0268 2.7493 -1.7052 N 0 3 0 0 0 0 -2.3859 3.4905 -1.9453 H 0 0 0 0 0 0 -3.6408 2.5697 -2.4860 H 0 0 0 0 0 0 -3.5742 3.0244 -0.9036 H 0 0 0 0 0 0 -3.1448 0.5483 -0.6086 C 0 0 0 0 0 0 -2.3723 -0.7189 -0.2696 C 0 0 0 0 0 0 -3.2659 -1.6026 0.4656 N 0 3 0 0 0 0 -2.7416 -2.1032 1.1671 H 0 0 0 0 0 0 -3.9883 -1.0562 0.9112 H 0 0 0 0 0 0 -3.6876 -2.2604 -0.1723 H 0 0 0 0 0 0 -1.1440 -0.3679 0.5666 C 0 0 0 0 0 0 -0.4034 -1.5688 0.8592 O 0 0 0 0 0 0 -0.2391 0.6199 -0.1829 C 0 0 0 0 0 0 0.8525 1.0100 0.6720 O 0 0 0 0 0 0 -1.0038 1.8750 -0.5960 C 0 0 0 0 0 0 -0.1644 2.7017 -1.3912 O 0 0 0 0 0 0 0.0836 2.2293 -2.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 62.56763775 > <CHROM.1> -72.33884318,132.28800634,144.76191600,-171.74074232,60.93531471,-66.19577339 43.16787259,-60.04823420,68.20430638,57.92877576,-84.62407221,74.01167027 172.02707202,-148.35884639,59.05076706,179.03477114,-48.45025052,162.09332954 -144.38487996,-94.25754767,175.77621094,-60.09126141,1.86109069,-0.10244919 1.56991355,0.29454924,-0.55859569,-0.50498161 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -16.7326 > <SCORE.INTER> -26.4822 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.80888 > <SCORE.INTER.REPUL> 0.53217 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.1929 > <SCORE.INTER.norm> -0.630528 > <SCORE.INTRA> 9.6497 > <SCORE.INTRA.DIHEDRAL> 3.81759 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.36362 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 6.50459 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.229755 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0998504 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.167363 > <SCORE.SYSTEM.POLAR> -0.00164719 > <SCORE.SYSTEM.VDW> 0.0217691 > <SCORE.SYSTEM.norm> 0.00237739 > <SCORE.heavy> 42 > <SCORE.norm> -0.398396 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 0.5400 -4.2000 2.9115 O 0 0 0 0 0 0 0.4332 -3.4623 3.5270 H 0 0 0 0 0 0 1.7950 -4.0806 2.2387 C 0 0 0 0 0 0 1.8368 -2.9141 1.2527 C 0 0 0 0 0 0 0.5823 -2.7664 0.5939 O 0 0 0 0 0 0 2.0552 -1.5515 1.8908 C 0 0 0 0 0 0 3.4178 -1.4968 2.3195 O 0 0 0 0 0 0 1.6816 -0.6743 0.7106 C 0 0 0 0 0 0 2.6513 -0.7406 -0.3404 O 0 0 0 0 0 0 3.4656 -0.3030 -0.0561 H 0 0 0 0 0 0 0.3918 -1.3855 0.2850 C 0 0 0 0 0 0 3.6530 -0.8862 3.5560 C 0 0 0 0 0 0 2.9533 0.4794 3.5873 C 0 0 0 0 0 0 3.3613 1.2890 2.4090 N 0 3 0 0 0 0 4.2870 1.6605 2.5606 H 0 0 0 0 0 0 3.3637 0.7065 1.5847 H 0 0 0 0 0 0 2.7099 2.0494 2.2818 H 0 0 0 0 0 0 3.2413 1.2097 4.9030 C 0 0 0 0 0 0 2.5599 0.5609 5.9686 O 0 0 0 0 0 0 2.8974 -0.3400 6.0659 H 0 0 0 0 0 0 4.7438 1.2437 5.1991 C 0 0 0 0 0 0 5.4123 2.0826 4.2655 O 0 0 0 0 0 0 5.2285 3.0088 4.4749 H 0 0 0 0 0 0 5.3129 -0.1705 5.1290 C 0 0 0 0 0 0 5.0395 -0.7400 3.8341 O 0 0 0 0 0 0 6.8132 -0.2245 5.3575 C 0 0 0 0 0 0 7.3907 -1.5184 4.9304 N 0 3 0 0 0 0 7.4829 -1.5303 3.9259 H 0 0 0 0 0 0 8.2996 -1.6364 5.3523 H 0 0 0 0 0 0 6.7837 -2.2696 5.2221 H 0 0 0 0 0 0 -6.6761 -4.4115 0.6479 C 0 0 0 0 0 0 -4.5283 -1.9530 2.3999 C 0 0 0 0 0 0 -4.0849 -2.7634 3.6155 C 0 0 0 0 0 0 -2.8692 -2.1644 4.2160 N 0 3 0 0 0 0 -2.1849 -2.8874 4.3831 H 0 0 0 0 0 0 -2.4854 -1.4780 3.5844 H 0 0 0 0 0 0 -3.1095 -1.7200 5.0899 H 0 0 0 0 0 0 -3.7905 -4.2011 3.2087 C 0 0 0 0 0 0 -3.4550 -4.9621 4.3588 O 0 0 0 0 0 0 -3.1676 -5.8453 4.0887 H 0 0 0 0 0 0 -5.0165 -4.7992 2.5223 C 0 0 0 0 0 0 -4.7267 -6.1182 2.0776 O 0 0 0 0 0 0 -4.0940 -6.0803 1.3474 H 0 0 0 0 0 0 -7.1487 -3.4443 -0.3691 N 0 3 0 0 0 0 -8.1487 -3.5314 -0.4773 H 0 0 0 0 0 0 -6.9228 -2.5069 -0.0719 H 0 0 0 0 0 0 -6.6972 -3.6359 -1.2503 H 0 0 0 0 0 0 -5.4082 -3.9282 1.3302 C 0 0 0 0 0 0 -5.6422 -2.5724 1.7622 O 0 0 0 0 0 0 -2.6351 1.7619 -0.6669 C 0 0 0 0 0 0 -2.2654 3.1638 -0.9691 N 0 3 0 0 0 0 -1.3642 3.1840 -1.4221 H 0 0 0 0 0 0 -2.9582 3.5702 -1.5805 H 0 0 0 0 0 0 -2.2226 3.6929 -0.1112 H 0 0 0 0 0 0 -3.8552 1.7301 0.2466 C 0 0 0 0 0 0 -4.2455 0.2942 0.5677 C 0 0 0 0 0 0 -5.4123 0.3333 1.4379 N 0 3 0 0 0 0 -5.1223 0.5479 2.3800 H 0 0 0 0 0 0 -6.0515 1.0435 1.1123 H 0 0 0 0 0 0 -5.8720 -0.5645 1.4238 H 0 0 0 0 0 0 -3.0804 -0.4182 1.2507 C 0 0 0 0 0 0 -3.4479 -1.7841 1.5257 O 0 0 0 0 0 0 -1.8307 -0.3954 0.3598 C 0 0 0 0 0 0 -0.7252 -0.9810 1.0736 O 0 0 0 0 0 0 -1.4522 1.0299 -0.0351 C 0 0 0 0 0 0 -0.3701 0.9954 -0.9562 O 0 0 0 0 0 0 -0.6589 0.5756 -1.7782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -52.85527068 > <CHROM.1> -69.83263799,-37.21635292,-139.88052245,-50.36627509,-69.88117313,-124.30868304 -76.81199959,62.92752464,74.31126230,-164.57612127,77.88692294,171.40789727 -152.81853191,-120.86867085,-132.14125001,-173.37125286,-69.21427831,169.24611358 -78.46618973,-62.22791092,162.73434591,-56.85950189,-0.39297214,-1.24520384 2.15780413,-0.08667897,0.35041789,2.61542256 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -15.6308 > <SCORE.INTER> -30.7113 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.11674 > <SCORE.INTER.REPUL> 1.42866 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.0576 > <SCORE.INTER.norm> -0.73122 > <SCORE.INTRA> 14.9775 > <SCORE.INTRA.DIHEDRAL> 11.8874 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.00939617 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0466678 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.76852 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.356607 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.10296 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.375677 > <SCORE.SYSTEM.VDW> -0.0848779 > <SCORE.SYSTEM.norm> 0.00245144 > <SCORE.heavy> 42 > <SCORE.norm> -0.372162 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.7942 -1.3294 2.7657 O 0 0 0 0 0 0 2.0518 -1.7766 3.5830 H 0 0 0 0 0 0 2.5765 -1.8326 1.6808 C 0 0 0 0 0 0 2.2085 -1.2061 0.3367 C 0 0 0 0 0 0 0.8344 -1.4312 0.0355 O 0 0 0 0 0 0 2.3299 0.3086 0.2883 C 0 0 0 0 0 0 3.7243 0.6229 0.2777 O 0 0 0 0 0 0 1.5685 0.5666 -0.9984 C 0 0 0 0 0 0 2.2844 0.1099 -2.1508 O 0 0 0 0 0 0 3.1424 0.5543 -2.1947 H 0 0 0 0 0 0 0.3541 -0.3330 -0.7402 C 0 0 0 0 0 0 4.3734 0.5973 1.5168 C 0 0 0 0 0 0 3.7396 1.6451 2.4419 C 0 0 0 0 0 0 3.7286 2.9741 1.7757 N 0 3 0 0 0 0 4.6746 3.3127 1.6851 H 0 0 0 0 0 0 3.3132 2.8883 0.8597 H 0 0 0 0 0 0 3.1900 3.6235 2.3298 H 0 0 0 0 0 0 4.4665 1.6936 3.7897 C 0 0 0 0 0 0 4.1836 0.5121 4.5278 O 0 0 0 0 0 0 4.5707 0.5833 5.4110 H 0 0 0 0 0 0 5.9800 1.8291 3.5971 C 0 0 0 0 0 0 6.2977 3.1093 3.0657 O 0 0 0 0 0 0 7.2437 3.2782 3.1752 H 0 0 0 0 0 0 6.4774 0.7363 2.6551 C 0 0 0 0 0 0 5.7729 0.8190 1.4010 O 0 0 0 0 0 0 7.9649 0.8278 2.3638 C 0 0 0 0 0 0 8.2546 1.7680 1.2584 N 0 3 0 0 0 0 9.1972 1.6214 0.9305 H 0 0 0 0 0 0 7.6071 1.6068 0.5016 H 0 0 0 0 0 0 8.1566 2.7160 1.5895 H 0 0 0 0 0 0 -6.4163 -2.9297 2.5980 C 0 0 0 0 0 0 -3.0042 -1.5200 2.2857 C 0 0 0 0 0 0 -2.1503 -2.7366 2.6347 C 0 0 0 0 0 0 -0.7667 -2.5528 2.1353 N 0 3 0 0 0 0 -0.2881 -3.4415 2.1344 H 0 0 0 0 0 0 -0.7941 -2.1850 1.1965 H 0 0 0 0 0 0 -0.2755 -1.9066 2.7354 H 0 0 0 0 0 0 -2.7477 -3.9925 2.0142 C 0 0 0 0 0 0 -1.9899 -5.1256 2.4096 O 0 0 0 0 0 0 -1.1812 -5.1732 1.8810 H 0 0 0 0 0 0 -4.1978 -4.1461 2.4673 C 0 0 0 0 0 0 -4.7841 -5.2782 1.8378 O 0 0 0 0 0 0 -4.3486 -6.0826 2.1512 H 0 0 0 0 0 0 -6.4872 -2.7384 4.0648 N 0 3 0 0 0 0 -7.4524 -2.7584 4.3605 H 0 0 0 0 0 0 -5.9789 -3.4785 4.5252 H 0 0 0 0 0 0 -6.0795 -1.8485 4.3076 H 0 0 0 0 0 0 -4.9824 -2.8883 2.0991 C 0 0 0 0 0 0 -4.3577 -1.7261 2.6812 O 0 0 0 0 0 0 -3.4637 2.2311 -1.4606 C 0 0 0 0 0 0 -3.5772 3.6560 -1.8481 N 0 3 0 0 0 0 -2.7593 3.9283 -2.3721 H 0 0 0 0 0 0 -4.4002 3.7852 -2.4181 H 0 0 0 0 0 0 -3.6503 4.2254 -1.0185 H 0 0 0 0 0 0 -4.4988 1.8976 -0.3922 C 0 0 0 0 0 0 -4.3922 0.4355 0.0178 C 0 0 0 0 0 0 -5.4037 0.1824 1.0341 N 0 3 0 0 0 0 -5.7407 1.0604 1.3992 H 0 0 0 0 0 0 -6.1717 -0.3291 0.6248 H 0 0 0 0 0 0 -4.9996 -0.3600 1.7824 H 0 0 0 0 0 0 -2.9932 0.1506 0.5590 C 0 0 0 0 0 0 -2.8917 -1.2411 0.9183 O 0 0 0 0 0 0 -1.9246 0.4860 -0.4906 C 0 0 0 0 0 0 -0.6168 0.3061 0.0857 O 0 0 0 0 0 0 -2.0479 1.9295 -0.9718 C 0 0 0 0 0 0 -1.1239 2.1583 -2.0275 O 0 0 0 0 0 0 -1.0429 3.1090 -2.1855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -172.80630573 > <CHROM.1> 178.43457850,-58.45335410,-80.54328609,-61.58400471,-58.63174457,-125.59958538 -68.35305533,-174.43387228,164.48767972,-84.79833045,-164.91885728,73.19098063 179.20759023,-148.03132519,-164.21629861,-78.53516798,65.96079010,165.98186434 -15.70413669,-101.27746681,137.67752857,71.64007291,0.11910107,-0.26783233 1.26160243,-0.21677503,0.22657673,2.48737216 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -15.5574 > <SCORE.INTER> -20.4514 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.05319 > <SCORE.INTER.REPUL> 1.42962 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.8186 > <SCORE.INTER.norm> -0.486938 > <SCORE.INTRA> 5.00094 > <SCORE.INTRA.DIHEDRAL> 13.4402 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.24074 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0338184 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.33024 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.11907 > <SCORE.RESTR> 0.018129 > <SCORE.RESTR.CAVITY> 0.018129 > <SCORE.RESTR.norm> 0.000431643 > <SCORE.SYSTEM> -0.12511 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.378933 > <SCORE.SYSTEM.VDW> -0.314576 > <SCORE.SYSTEM.norm> -0.0029788 > <SCORE.heavy> 42 > <SCORE.norm> -0.370415 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 4.4147 2.9055 -1.2640 O 0 0 0 0 0 0 3.7364 2.6250 -1.8931 H 0 0 0 0 0 0 4.0834 2.4228 0.0396 C 0 0 0 0 0 0 2.7387 2.9423 0.5461 C 0 0 0 0 0 0 1.7348 2.8006 -0.4546 O 0 0 0 0 0 0 2.1641 2.1722 1.7244 C 0 0 0 0 0 0 2.9492 2.5039 2.8720 O 0 0 0 0 0 0 0.7475 2.7145 1.6941 C 0 0 0 0 0 0 0.6857 4.0873 2.0951 O 0 0 0 0 0 0 1.2864 4.2335 2.8389 H 0 0 0 0 0 0 0.4781 2.5910 0.1898 C 0 0 0 0 0 0 4.1897 1.8658 2.9781 C 0 0 0 0 0 0 3.9692 0.3588 3.1664 C 0 0 0 0 0 0 3.0483 0.1164 4.3081 N 0 3 0 0 0 0 2.8858 -0.8746 4.4045 H 0 0 0 0 0 0 3.4626 0.4732 5.1566 H 0 0 0 0 0 0 2.1714 0.5866 4.1383 H 0 0 0 0 0 0 5.3047 -0.3688 3.3521 C 0 0 0 0 0 0 6.0189 -0.3774 2.1231 O 0 0 0 0 0 0 5.5264 -0.8900 1.4676 H 0 0 0 0 0 0 6.1542 0.3028 4.4354 C 0 0 0 0 0 0 5.5595 0.1193 5.7140 O 0 0 0 0 0 0 5.5905 -0.8176 5.9525 H 0 0 0 0 0 0 6.2882 1.7925 4.1325 C 0 0 0 0 0 0 4.9797 2.3882 4.0384 O 0 0 0 0 0 0 7.0732 2.5504 5.1886 C 0 0 0 0 0 0 6.3554 2.5986 6.4818 N 0 3 0 0 0 0 5.6438 3.3126 6.4450 H 0 0 0 0 0 0 5.9244 1.7041 6.6606 H 0 0 0 0 0 0 7.0086 2.8117 7.2206 H 0 0 0 0 0 0 2.4791 -1.7690 0.3691 C 0 0 0 0 0 0 -1.2184 -1.5322 0.3731 C 0 0 0 0 0 0 -1.6015 -2.9209 0.8786 C 0 0 0 0 0 0 -2.9895 -2.9128 1.3991 N 0 3 0 0 0 0 -3.5886 -2.4208 0.7526 H 0 0 0 0 0 0 -3.3151 -3.8616 1.5034 H 0 0 0 0 0 0 -3.0098 -2.4497 2.2958 H 0 0 0 0 0 0 -0.6505 -3.3574 1.9851 C 0 0 0 0 0 0 -0.9687 -4.6793 2.3924 O 0 0 0 0 0 0 -0.9392 -5.2688 1.6261 H 0 0 0 0 0 0 0.7879 -3.2963 1.4763 C 0 0 0 0 0 0 1.6867 -3.6357 2.5244 O 0 0 0 0 0 0 1.5992 -2.9956 3.2438 H 0 0 0 0 0 0 2.7459 -0.3963 -0.1182 N 0 3 0 0 0 0 3.3708 -0.4359 -0.9102 H 0 0 0 0 0 0 1.8777 0.0364 -0.3958 H 0 0 0 0 0 0 3.1712 0.1450 0.6188 H 0 0 0 0 0 0 1.0911 -1.8857 0.9745 C 0 0 0 0 0 0 0.1438 -1.5078 -0.0451 O 0 0 0 0 0 0 -3.4150 2.2399 -1.1564 C 0 0 0 0 0 0 -3.9658 3.5210 -1.6552 N 0 3 0 0 0 0 -3.6034 4.2817 -1.1005 H 0 0 0 0 0 0 -3.6969 3.6501 -2.6195 H 0 0 0 0 0 0 -4.9721 3.5040 -1.5863 H 0 0 0 0 0 0 -4.0741 1.8696 0.1675 C 0 0 0 0 0 0 -3.5156 0.5549 0.6937 C 0 0 0 0 0 0 -4.1841 0.2586 1.9529 N 0 3 0 0 0 0 -5.1518 0.0356 1.7756 H 0 0 0 0 0 0 -3.7330 -0.5280 2.3965 H 0 0 0 0 0 0 -4.1298 1.0628 2.5593 H 0 0 0 0 0 0 -2.0068 0.6769 0.8936 C 0 0 0 0 0 0 -1.4819 -0.5797 1.3647 O 0 0 0 0 0 0 -1.3125 1.0593 -0.4209 C 0 0 0 0 0 0 0.0914 1.2681 -0.1757 O 0 0 0 0 0 0 -1.8976 2.3407 -1.0093 C 0 0 0 0 0 0 -1.3141 2.5880 -2.2817 O 0 0 0 0 0 0 -1.6439 3.4276 -2.6306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -58.83554536 > <CHROM.1> -60.02478193,47.42901295,-78.09490347,-65.28873342,-40.16057486,-142.55450139 178.14832064,-64.20144516,66.79455524,-67.11825885,-79.37155621,179.60295440 -149.15244644,-141.49118033,45.31273856,56.22472868,-61.71780050,73.40809665 68.83988822,82.95518128,-89.17494679,61.26343761,1.27925825,0.58116097,1.54206617 -0.04408467,-0.46591815,-0.35112684 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.9663 > <SCORE.INTER> -18.0635 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.44423 > <SCORE.INTER.REPUL> 0.319441 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -18.9504 > <SCORE.INTER.norm> -0.430084 > <SCORE.INTRA> 3.08699 > <SCORE.INTRA.DIHEDRAL> 2.31048 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.580869 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.9067 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.0734997 > <SCORE.RESTR> 0.0948674 > <SCORE.RESTR.CAVITY> 0.0948674 > <SCORE.RESTR.norm> 0.00225875 > <SCORE.SYSTEM> -0.084651 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.142543 > <SCORE.SYSTEM.VDW> -0.155923 > <SCORE.SYSTEM.norm> -0.0020155 > <SCORE.heavy> 42 > <SCORE.norm> -0.356341 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.7005 1.3904 -0.5720 O 0 0 0 0 0 0 -1.0558 1.2098 0.3086 H 0 0 0 0 0 0 -0.3203 0.1610 -1.1933 C 0 0 0 0 0 0 0.7336 -0.6097 -0.3995 C 0 0 0 0 0 0 1.8636 0.2149 -0.1300 O 0 0 0 0 0 0 0.2880 -1.0500 0.9858 C 0 0 0 0 0 0 -0.6477 -2.1166 0.8120 O 0 0 0 0 0 0 1.6406 -1.4239 1.5624 C 0 0 0 0 0 0 2.1755 -2.6080 0.9616 O 0 0 0 0 0 0 1.7122 -3.3831 1.3081 H 0 0 0 0 0 0 2.4391 -0.1954 1.1106 C 0 0 0 0 0 0 -1.9683 -1.8480 1.1874 C 0 0 0 0 0 0 -2.0754 -1.8781 2.7181 C 0 0 0 0 0 0 -1.5303 -3.1578 3.2428 N 0 3 0 0 0 0 -1.1596 -3.0106 4.1695 H 0 0 0 0 0 0 -2.2667 -3.8471 3.2809 H 0 0 0 0 0 0 -0.7947 -3.4847 2.6338 H 0 0 0 0 0 0 -3.5225 -1.6524 3.1681 C 0 0 0 0 0 0 -3.8939 -0.3024 2.9230 O 0 0 0 0 0 0 -3.9752 -0.1583 1.9703 H 0 0 0 0 0 0 -4.4832 -2.5914 2.4320 C 0 0 0 0 0 0 -4.2723 -3.9360 2.8441 O 0 0 0 0 0 0 -4.8849 -4.5175 2.3728 H 0 0 0 0 0 0 -4.2680 -2.4684 0.9262 C 0 0 0 0 0 0 -2.8933 -2.7584 0.6071 O 0 0 0 0 0 0 -5.1451 -3.4076 0.1171 C 0 0 0 0 0 0 -5.6021 -2.7860 -1.1457 N 0 3 0 0 0 0 -4.8114 -2.6436 -1.7558 H 0 0 0 0 0 0 -6.2693 -3.3934 -1.5972 H 0 0 0 0 0 0 -6.0369 -1.8980 -0.9447 H 0 0 0 0 0 0 7.5145 -1.0197 5.3033 C 0 0 0 0 0 0 4.3121 0.2176 3.9101 C 0 0 0 0 0 0 3.4404 0.2528 5.1630 C 0 0 0 0 0 0 2.2718 1.1396 4.9503 N 0 3 0 0 0 0 1.8041 0.8809 4.0940 H 0 0 0 0 0 0 1.6323 1.0446 5.7245 H 0 0 0 0 0 0 2.5835 2.0977 4.8873 H 0 0 0 0 0 0 4.2484 0.7592 6.3503 C 0 0 0 0 0 0 3.4505 0.7138 7.5233 O 0 0 0 0 0 0 3.9609 1.0481 8.2738 H 0 0 0 0 0 0 5.4934 -0.1070 6.5280 C 0 0 0 0 0 0 6.2887 0.4013 7.5913 O 0 0 0 0 0 0 6.3540 1.3629 7.5137 H 0 0 0 0 0 0 8.4678 -0.5796 6.3476 N 0 3 0 0 0 0 9.1705 -1.2917 6.4834 H 0 0 0 0 0 0 8.9107 0.2794 6.0578 H 0 0 0 0 0 0 7.9718 -0.4274 7.2125 H 0 0 0 0 0 0 6.3035 -0.1059 5.2330 C 0 0 0 0 0 0 5.4851 -0.5598 4.1358 O 0 0 0 0 0 0 3.8681 3.5759 -0.1342 C 0 0 0 0 0 0 3.7693 3.8556 -1.5852 N 0 3 0 0 0 0 4.4806 4.5208 -1.8487 H 0 0 0 0 0 0 3.9015 2.9992 -2.1028 H 0 0 0 0 0 0 2.8587 4.2368 -1.7931 H 0 0 0 0 0 0 5.3090 3.2423 0.2352 C 0 0 0 0 0 0 5.4253 2.9500 1.7247 C 0 0 0 0 0 0 6.8192 2.6418 2.0111 N 0 3 0 0 0 0 7.3848 3.4615 1.8507 H 0 0 0 0 0 0 6.9092 2.3538 2.9744 H 0 0 0 0 0 0 7.1292 1.8958 1.4071 H 0 0 0 0 0 0 4.5211 1.7762 2.0937 C 0 0 0 0 0 0 4.6154 1.5243 3.5093 O 0 0 0 0 0 0 3.0616 2.0763 1.7248 C 0 0 0 0 0 0 2.2541 0.9130 1.9884 O 0 0 0 0 0 0 2.9218 2.4391 0.2485 C 0 0 0 0 0 0 1.5812 2.8284 -0.0195 O 0 0 0 0 0 0 1.4417 2.8692 -0.9756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -176.02472492 > <CHROM.1> -59.17975238,-53.86295613,-112.96988538,-75.86857329,-75.44898115,-71.15504160 150.82861894,70.24751133,179.95616369,143.47959020,66.97085896,-62.47964528 169.84256974,-136.82582419,51.29466352,-179.16678808,-44.55556859,-49.72188856 65.58526196,-155.03148870,-71.11410108,70.21354128,1.63655724,-0.10269155 2.31795444,-3.01827054,0.45480303,2.08343198 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.8633 > <SCORE.INTER> -20.1151 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.77718 > <SCORE.INTER.REPUL> 1.05485 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.5469 > <SCORE.INTER.norm> -0.478931 > <SCORE.INTRA> 5.13744 > <SCORE.INTRA.DIHEDRAL> 5.10454 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.618063 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.68659 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.12232 > <SCORE.RESTR> 0.305338 > <SCORE.RESTR.CAVITY> 0.305338 > <SCORE.RESTR.norm> 0.00726996 > <SCORE.SYSTEM> -0.190983 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.210872 > <SCORE.SYSTEM.VDW> -0.296419 > <SCORE.SYSTEM.norm> -0.00454721 > <SCORE.heavy> 42 > <SCORE.norm> -0.353888 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 5.3520 -0.4095 -0.1974 O 0 0 0 0 0 0 5.0364 -0.4740 -1.1088 H 0 0 0 0 0 0 4.2356 -0.4200 0.6947 C 0 0 0 0 0 0 3.2393 0.7054 0.4196 C 0 0 0 0 0 0 2.4670 0.4212 -0.7433 O 0 0 0 0 0 0 2.1844 0.8964 1.4976 C 0 0 0 0 0 0 2.8342 1.4800 2.6292 O 0 0 0 0 0 0 1.2241 1.7891 0.7342 C 0 0 0 0 0 0 1.7600 3.0986 0.5173 O 0 0 0 0 0 0 2.5908 3.0300 0.0266 H 0 0 0 0 0 0 1.1768 1.0121 -0.5867 C 0 0 0 0 0 0 3.8836 0.7425 3.1880 C 0 0 0 0 0 0 3.3151 -0.2539 4.2075 C 0 0 0 0 0 0 2.4628 0.4578 5.1961 N 0 3 0 0 0 0 2.3287 -0.1271 6.0072 H 0 0 0 0 0 0 2.9138 1.3174 5.4725 H 0 0 0 0 0 0 1.5675 0.6664 4.7795 H 0 0 0 0 0 0 4.4408 -1.0372 4.8906 C 0 0 0 0 0 0 5.0243 -1.9422 3.9627 O 0 0 0 0 0 0 5.7484 -2.4198 4.3900 H 0 0 0 0 0 0 5.5182 -0.0947 5.4360 C 0 0 0 0 0 0 5.0069 0.6616 6.5263 O 0 0 0 0 0 0 4.6061 0.0645 7.1732 H 0 0 0 0 0 0 5.9891 0.8425 4.3276 C 0 0 0 0 0 0 4.8647 1.5712 3.7978 O 0 0 0 0 0 0 7.0231 1.8515 4.7953 C 0 0 0 0 0 0 8.2720 1.1957 5.2426 N 0 3 0 0 0 0 8.7627 0.8257 4.4427 H 0 0 0 0 0 0 8.8566 1.8707 5.7123 H 0 0 0 0 0 0 8.0478 0.4444 5.8776 H 0 0 0 0 0 0 -3.4239 -3.6077 4.1880 C 0 0 0 0 0 0 -1.0088 -1.9247 1.9381 C 0 0 0 0 0 0 -0.1161 -3.0961 1.5359 C 0 0 0 0 0 0 0.6296 -2.7711 0.2966 N 0 3 0 0 0 0 0.9874 -3.6211 -0.1138 H 0 0 0 0 0 0 0.0118 -2.3161 -0.3580 H 0 0 0 0 0 0 1.3979 -2.1549 0.5180 H 0 0 0 0 0 0 -0.9590 -4.3432 1.3049 C 0 0 0 0 0 0 -0.1115 -5.4423 1.0080 O 0 0 0 0 0 0 -0.5703 -6.0520 0.4135 H 0 0 0 0 0 0 -1.7857 -4.6397 2.5541 C 0 0 0 0 0 0 -2.6271 -5.7621 2.3223 O 0 0 0 0 0 0 -2.9345 -6.1146 3.1686 H 0 0 0 0 0 0 -4.4556 -2.5581 4.3520 N 0 3 0 0 0 0 -4.8120 -2.5812 5.2964 H 0 0 0 0 0 0 -4.0473 -1.6539 4.1684 H 0 0 0 0 0 0 -5.2101 -2.7246 3.7038 H 0 0 0 0 0 0 -2.6377 -3.4206 2.9021 C 0 0 0 0 0 0 -1.7973 -2.2616 3.0764 O 0 0 0 0 0 0 -2.7163 2.1461 -1.0599 C 0 0 0 0 0 0 -2.8089 3.6017 -1.3165 N 0 3 0 0 0 0 -2.4585 3.8034 -2.2409 H 0 0 0 0 0 0 -3.7728 3.8944 -1.2511 H 0 0 0 0 0 0 -2.2594 4.0995 -0.6324 H 0 0 0 0 0 0 -3.4261 1.8007 0.2443 C 0 0 0 0 0 0 -3.3370 0.3067 0.5223 C 0 0 0 0 0 0 -4.0320 0.0439 1.7745 N 0 3 0 0 0 0 -3.6232 0.6010 2.5094 H 0 0 0 0 0 0 -5.0078 0.2821 1.6744 H 0 0 0 0 0 0 -3.9471 -0.9340 2.0069 H 0 0 0 0 0 0 -1.8726 -0.1162 0.6131 C 0 0 0 0 0 0 -1.7967 -1.5358 0.8481 O 0 0 0 0 0 0 -1.1254 0.2272 -0.6831 C 0 0 0 0 0 0 0.2713 -0.0878 -0.5262 O 0 0 0 0 0 0 -1.2526 1.7096 -1.0251 C 0 0 0 0 0 0 -0.6544 1.9574 -2.2906 O 0 0 0 0 0 0 -0.5749 2.9113 -2.4290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -59.76589421 > <CHROM.1> -57.68337971,74.98452531,-59.49517792,-86.38636555,58.50483354,-165.93868834 -162.64489981,178.63275214,51.61893654,63.63621925,71.24939602,-167.50663039 -167.17327182,-134.78531495,-162.82076561,-148.84799220,162.48917788,-171.75404961 -57.11029322,-127.62411917,-116.00467220,69.06557965,0.95115049,-0.41311868 1.89690753,-0.02952069,-0.41681882,-0.66885998 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.6037 > <SCORE.INTER> -33.83 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.8116 > <SCORE.INTER.REPUL> 0.630624 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.6237 > <SCORE.INTER.norm> -0.805476 > <SCORE.INTRA> 19.3234 > <SCORE.INTRA.DIHEDRAL> 12.1286 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.51466 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.10921 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.46008 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.097033 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136367 > <SCORE.SYSTEM.VDW> -0.165216 > <SCORE.SYSTEM.norm> -0.00231031 > <SCORE.heavy> 42 > <SCORE.norm> -0.347706 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.9646 0.8002 0.5845 O 0 0 0 0 0 0 -5.5927 1.3556 1.0656 H 0 0 0 0 0 0 -4.7510 -0.4134 1.3082 C 0 0 0 0 0 0 -3.8041 -1.3770 0.5942 C 0 0 0 0 0 0 -2.5905 -0.7203 0.2398 O 0 0 0 0 0 0 -3.3300 -2.5460 1.4429 C 0 0 0 0 0 0 -4.4381 -3.4357 1.5971 O 0 0 0 0 0 0 -2.1910 -3.0298 0.5651 C 0 0 0 0 0 0 -2.6601 -3.6300 -0.6468 O 0 0 0 0 0 0 -3.4435 -4.1656 -0.4595 H 0 0 0 0 0 0 -1.5322 -1.6783 0.2647 C 0 0 0 0 0 0 -4.3481 -4.3601 2.6434 C 0 0 0 0 0 0 -5.6249 -5.2109 2.6783 C 0 0 0 0 0 0 -6.8227 -4.3317 2.7297 N 0 3 0 0 0 0 -6.7367 -3.6054 2.0348 H 0 0 0 0 0 0 -7.6503 -4.8788 2.5435 H 0 0 0 0 0 0 -6.8944 -3.9145 3.6460 H 0 0 0 0 0 0 -5.5933 -6.1937 3.8532 C 0 0 0 0 0 0 -4.6298 -7.2081 3.6016 O 0 0 0 0 0 0 -3.7411 -6.8396 3.6978 H 0 0 0 0 0 0 -5.2550 -5.4775 5.1643 C 0 0 0 0 0 0 -6.3230 -4.6212 5.5492 O 0 0 0 0 0 0 -7.0735 -5.1547 5.8452 H 0 0 0 0 0 0 -3.9741 -4.6664 4.9903 C 0 0 0 0 0 0 -4.1332 -3.7354 3.9023 O 0 0 0 0 0 0 -3.5916 -3.8774 6.2301 C 0 0 0 0 0 0 -3.0080 -4.7439 7.2782 N 0 3 0 0 0 0 -2.1627 -5.1702 6.9298 H 0 0 0 0 0 0 -2.7927 -4.1883 8.0924 H 0 0 0 0 0 0 -3.6705 -5.4631 7.5265 H 0 0 0 0 0 0 0.9716 3.8348 1.4873 C 0 0 0 0 0 0 -0.2408 1.0566 -0.6431 C 0 0 0 0 0 0 -0.3576 1.7533 -1.9966 C 0 0 0 0 0 0 -0.3787 0.7517 -3.0893 N 0 3 0 0 0 0 0.4385 0.1630 -3.0222 H 0 0 0 0 0 0 -1.2089 0.1845 -3.0095 H 0 0 0 0 0 0 -0.3797 1.2259 -3.9804 H 0 0 0 0 0 0 0.8174 2.6998 -2.2028 C 0 0 0 0 0 0 0.6570 3.3980 -3.4280 O 0 0 0 0 0 0 1.3696 4.0446 -3.5265 H 0 0 0 0 0 0 0.8879 3.6877 -1.0404 C 0 0 0 0 0 0 2.0231 4.5305 -1.1899 O 0 0 0 0 0 0 2.0550 5.1611 -0.4575 H 0 0 0 0 0 0 1.8855 3.3500 2.5469 N 0 3 0 0 0 0 2.8220 3.2781 2.1765 H 0 0 0 0 0 0 1.8782 3.9987 3.3197 H 0 0 0 0 0 0 1.5795 2.4434 2.8655 H 0 0 0 0 0 0 0.9869 2.9190 0.2758 C 0 0 0 0 0 0 -0.1282 2.0139 0.4066 O 0 0 0 0 0 0 2.8642 -2.0341 2.3546 C 0 0 0 0 0 0 3.4357 -2.4006 3.6708 N 0 3 0 0 0 0 3.3754 -1.6107 4.2955 H 0 0 0 0 0 0 2.9184 -3.1760 4.0582 H 0 0 0 0 0 0 4.4023 -2.6655 3.5558 H 0 0 0 0 0 0 3.4785 -0.7274 1.8654 C 0 0 0 0 0 0 2.8982 -0.3368 0.5134 C 0 0 0 0 0 0 3.5242 0.9124 0.1035 N 0 3 0 0 0 0 3.1643 1.1892 -0.7973 H 0 0 0 0 0 0 3.3196 1.6303 0.7830 H 0 0 0 0 0 0 4.5227 0.7832 0.0415 H 0 0 0 0 0 0 1.3842 -0.1755 0.6273 C 0 0 0 0 0 0 0.8396 0.1664 -0.6623 O 0 0 0 0 0 0 0.7345 -1.4730 1.1279 C 0 0 0 0 0 0 -0.6758 -1.2556 1.3236 O 0 0 0 0 0 0 1.3432 -1.9276 2.4521 C 0 0 0 0 0 0 0.8024 -3.1914 2.8137 O 0 0 0 0 0 0 1.0412 -3.8482 2.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 62.22293080 > <CHROM.1> 178.02902442,52.12006791,-161.91973035,178.96401666,-39.93128072,-145.05946686 47.34076986,72.88081443,71.31679192,75.86476732,61.68206999,-142.38933914 57.80437175,157.55634845,-55.38397038,175.90090701,179.23124309,50.60594256 179.34657978,-144.17092054,97.88122228,-59.69108914,-1.33502724,-1.25041063 1.48464693,2.24575576,0.27137317,2.34751897 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.3966 > <SCORE.INTER> -22.6765 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.82633 > <SCORE.INTER.REPUL> 1.06834 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -22.6087 > <SCORE.INTER.norm> -0.539917 > <SCORE.INTRA> 7.51929 > <SCORE.INTRA.DIHEDRAL> 4.74836 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.19899 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.06853 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.179031 > <SCORE.RESTR> 0.66976 > <SCORE.RESTR.CAVITY> 0.66976 > <SCORE.RESTR.norm> 0.0159467 > <SCORE.SYSTEM> 0.0909114 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.159543 > <SCORE.SYSTEM.POLAR> -0.00210051 > <SCORE.SYSTEM.VDW> 0.0182816 > <SCORE.SYSTEM.norm> 0.00216456 > <SCORE.heavy> 42 > <SCORE.norm> -0.342775 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -5.6376 0.5269 3.1405 O 0 0 0 0 0 0 -5.7350 1.3388 3.6559 H 0 0 0 0 0 0 -4.5759 0.6862 2.1974 C 0 0 0 0 0 0 -4.2461 -0.6019 1.4445 C 0 0 0 0 0 0 -3.0211 -0.4677 0.7296 O 0 0 0 0 0 0 -3.9979 -1.8103 2.3330 C 0 0 0 0 0 0 -5.2616 -2.2116 2.8670 O 0 0 0 0 0 0 -3.3730 -2.7356 1.3057 C 0 0 0 0 0 0 -4.3245 -3.1888 0.3370 O 0 0 0 0 0 0 -5.0322 -3.6747 0.7827 H 0 0 0 0 0 0 -2.3929 -1.7480 0.6616 C 0 0 0 0 0 0 -5.2621 -3.3711 3.6499 C 0 0 0 0 0 0 -6.6872 -3.6433 4.1502 C 0 0 0 0 0 0 -7.2287 -2.4368 4.8296 N 0 3 0 0 0 0 -6.6328 -2.1924 5.6062 H 0 0 0 0 0 0 -7.2613 -1.6683 4.1760 H 0 0 0 0 0 0 -8.1598 -2.6308 5.1675 H 0 0 0 0 0 0 -6.7184 -4.8708 5.0665 C 0 0 0 0 0 0 -6.4999 -6.0464 4.2978 O 0 0 0 0 0 0 -5.6064 -6.0287 3.9287 H 0 0 0 0 0 0 -5.6541 -4.7690 6.1635 C 0 0 0 0 0 0 -5.9858 -3.7326 7.0789 O 0 0 0 0 0 0 -5.4622 -2.9446 6.8774 H 0 0 0 0 0 0 -4.2924 -4.4910 5.5333 C 0 0 0 0 0 0 -4.3592 -3.2869 4.7448 O 0 0 0 0 0 0 -3.1826 -4.3207 6.5557 C 0 0 0 0 0 0 -2.9117 -5.5759 7.2912 N 0 3 0 0 0 0 -2.1172 -6.0419 6.8799 H 0 0 0 0 0 0 -2.7129 -5.3632 8.2573 H 0 0 0 0 0 0 -3.7200 -6.1773 7.2380 H 0 0 0 0 0 0 3.3637 2.8785 0.5148 C 0 0 0 0 0 0 0.2759 0.8600 0.1711 C 0 0 0 0 0 0 -0.4374 1.6032 -0.9558 C 0 0 0 0 0 0 -1.4608 0.7304 -1.5790 N 0 3 0 0 0 0 -1.0191 -0.1035 -1.9373 H 0 0 0 0 0 0 -2.1506 0.4753 -0.8888 H 0 0 0 0 0 0 -1.9094 1.2254 -2.3359 H 0 0 0 0 0 0 0.5665 2.0388 -2.0149 C 0 0 0 0 0 0 -0.0963 2.7948 -3.0167 O 0 0 0 0 0 0 -0.7070 2.2225 -3.5016 H 0 0 0 0 0 0 1.6644 2.8773 -1.3641 C 0 0 0 0 0 0 2.6427 3.2300 -2.3337 O 0 0 0 0 0 0 2.2246 3.7353 -3.0442 H 0 0 0 0 0 0 4.5628 3.1286 -0.3173 N 0 3 0 0 0 0 5.1628 3.7938 0.1483 H 0 0 0 0 0 0 5.0630 2.2631 -0.4548 H 0 0 0 0 0 0 4.2798 3.4994 -1.2115 H 0 0 0 0 0 0 2.3186 2.0759 -0.2403 C 0 0 0 0 0 0 1.3229 1.6587 0.7159 O 0 0 0 0 0 0 1.6375 -4.0958 1.5406 C 0 0 0 0 0 0 2.0177 -5.0895 2.5708 N 0 3 0 0 0 0 1.2388 -5.7059 2.7473 H 0 0 0 0 0 0 2.8058 -5.6287 2.2437 H 0 0 0 0 0 0 2.2682 -4.6113 3.4231 H 0 0 0 0 0 0 2.7625 -3.0844 1.3519 C 0 0 0 0 0 0 2.3844 -2.0546 0.2965 C 0 0 0 0 0 0 3.4959 -1.1236 0.1635 N 0 3 0 0 0 0 3.4359 -0.6530 -0.7268 H 0 0 0 0 0 0 3.4557 -0.4427 0.9077 H 0 0 0 0 0 0 4.3666 -1.6300 0.2182 H 0 0 0 0 0 0 1.1108 -1.3255 0.7180 C 0 0 0 0 0 0 0.7441 -0.3728 -0.2990 O 0 0 0 0 0 0 -0.0413 -2.3182 0.9265 C 0 0 0 0 0 0 -1.1948 -1.6128 1.4229 O 0 0 0 0 0 0 0.3324 -3.4044 1.9320 C 0 0 0 0 0 0 -0.7112 -4.3670 2.0004 O 0 0 0 0 0 0 -0.4889 -5.0382 2.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -59.38941598 > <CHROM.1> 173.56308615,-168.05378097,175.98811934,179.36209123,-60.26970851,-143.16965561 -59.09049634,65.10881577,-100.77161497,66.22516069,98.19840269,-69.85266864 170.15241156,-163.92144542,-58.65646439,-66.88560769,59.46303323,175.11206980 159.39757533,-139.66938769,123.97670769,59.81478959,-1.63388083,-1.49572422 1.83079829,2.33918856,-0.20248379,2.51957843 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.2687 > <SCORE.INTER> -20.8734 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -3.56684 > <SCORE.INTER.REPUL> 0.63672 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.3297 > <SCORE.INTER.norm> -0.496985 > <SCORE.INTRA> 5.95575 > <SCORE.INTRA.DIHEDRAL> 7.98118 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.100597 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0239083 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 2.18765 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.141803 > <SCORE.RESTR> 0.741489 > <SCORE.RESTR.CAVITY> 0.741489 > <SCORE.RESTR.norm> 0.0176545 > <SCORE.SYSTEM> -0.0925715 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.137877 > <SCORE.SYSTEM.VDW> -0.16151 > <SCORE.SYSTEM.norm> -0.00220408 > <SCORE.heavy> 42 > <SCORE.norm> -0.339731 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.8715 3.1913 -3.2365 O 0 0 0 0 0 0 2.3327 3.2431 -4.0845 H 0 0 0 0 0 0 2.7983 2.8249 -2.2123 C 0 0 0 0 0 0 2.1604 2.7541 -0.8256 C 0 0 0 0 0 0 1.0888 1.8155 -0.8116 O 0 0 0 0 0 0 3.0816 2.2442 0.2712 C 0 0 0 0 0 0 4.0311 3.2776 0.5428 O 0 0 0 0 0 0 2.0451 1.9780 1.3467 C 0 0 0 0 0 0 1.4906 3.1878 1.8740 O 0 0 0 0 0 0 0.9327 2.9814 2.6367 H 0 0 0 0 0 0 1.0015 1.2460 0.4948 C 0 0 0 0 0 0 4.9878 2.9960 1.5240 C 0 0 0 0 0 0 5.9597 4.1784 1.6372 C 0 0 0 0 0 0 6.5214 4.5072 0.3005 N 0 3 0 0 0 0 7.4607 4.1454 0.2322 H 0 0 0 0 0 0 5.9476 4.0903 -0.4177 H 0 0 0 0 0 0 6.5367 5.5091 0.1795 H 0 0 0 0 0 0 7.0635 3.8813 2.6575 C 0 0 0 0 0 0 6.5158 3.8879 3.9692 O 0 0 0 0 0 0 5.8034 3.2365 4.0243 H 0 0 0 0 0 0 7.7207 2.5255 2.3819 C 0 0 0 0 0 0 8.4681 2.5754 1.1731 O 0 0 0 0 0 0 7.8741 2.4443 0.4211 H 0 0 0 0 0 0 6.6475 1.4448 2.2862 C 0 0 0 0 0 0 5.6981 1.7932 1.2599 O 0 0 0 0 0 0 7.2075 0.0715 1.9599 C 0 0 0 0 0 0 7.5262 -0.0676 0.5215 N 0 3 0 0 0 0 7.5353 -1.0450 0.2720 H 0 0 0 0 0 0 6.8271 0.4120 -0.0256 H 0 0 0 0 0 0 8.4327 0.3355 0.3380 H 0 0 0 0 0 0 -5.2318 -2.3660 1.9664 C 0 0 0 0 0 0 -2.3166 -1.3258 -0.0701 C 0 0 0 0 0 0 -2.8757 -0.0926 -0.7755 C 0 0 0 0 0 0 -1.7696 0.7548 -1.2814 N 0 3 0 0 0 0 -2.0988 1.7013 -1.4022 H 0 0 0 0 0 0 -1.0090 0.7455 -0.6191 H 0 0 0 0 0 0 -1.4481 0.3945 -2.1678 H 0 0 0 0 0 0 -3.7332 0.7187 0.1866 C 0 0 0 0 0 0 -4.3093 1.8187 -0.5009 O 0 0 0 0 0 0 -3.6784 2.5516 -0.5228 H 0 0 0 0 0 0 -4.8302 -0.1706 0.7676 C 0 0 0 0 0 0 -5.5926 0.5608 1.7191 O 0 0 0 0 0 0 -6.2970 -0.0019 2.0687 H 0 0 0 0 0 0 -6.1944 -2.7581 0.9117 N 0 3 0 0 0 0 -6.6420 -1.9326 0.5408 H 0 0 0 0 0 0 -5.7046 -3.2370 0.1708 H 0 0 0 0 0 0 -6.8922 -3.3710 1.3048 H 0 0 0 0 0 0 -4.1967 -1.3868 1.4405 C 0 0 0 0 0 0 -3.3695 -2.0998 0.4987 O 0 0 0 0 0 0 1.8618 -2.9693 2.7408 C 0 0 0 0 0 0 3.0132 -3.8810 2.9317 N 0 3 0 0 0 0 2.7028 -4.8372 2.8477 H 0 0 0 0 0 0 3.7126 -3.6916 2.2289 H 0 0 0 0 0 0 3.4095 -3.7352 3.8479 H 0 0 0 0 0 0 0.6244 -3.7681 2.3475 C 0 0 0 0 0 0 -0.5675 -2.8430 2.1456 C 0 0 0 0 0 0 -1.7116 -3.6639 1.7750 N 0 3 0 0 0 0 -1.4847 -4.2067 0.9555 H 0 0 0 0 0 0 -1.9415 -4.2847 2.5370 H 0 0 0 0 0 0 -2.5016 -3.0690 1.5762 H 0 0 0 0 0 0 -0.2520 -1.8237 1.0533 C 0 0 0 0 0 0 -1.3739 -0.9346 0.8881 O 0 0 0 0 0 0 0.9970 -1.0078 1.4144 C 0 0 0 0 0 0 1.3269 -0.1312 0.3201 O 0 0 0 0 0 0 2.1954 -1.9129 1.6887 C 0 0 0 0 0 0 3.2908 -1.1264 2.1382 O 0 0 0 0 0 0 4.0727 -1.6873 2.2356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 65.12838277 > <CHROM.1> 178.51373684,58.46577707,-179.32285866,177.27946224,-172.02634514,-165.14173282 -102.65086267,57.72267708,-82.23776460,-78.41338171,-157.52720780,53.32118044 -57.23521494,-144.44827725,-157.42853292,-84.20377441,178.77448298,-5.51192769 -56.33932000,-91.38224128,104.36877805,62.88686363,1.40221095,0.48427819 0.96194083,0.30232888,-0.21319276,-0.44247744 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -14.2563 > <SCORE.INTER> -25.6817 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.69276 > <SCORE.INTER.REPUL> 0.124746 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.7501 > <SCORE.INTER.norm> -0.61147 > <SCORE.INTRA> 11.1221 > <SCORE.INTRA.DIHEDRAL> 9.11822 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.325889 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.45495 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.264811 > <SCORE.RESTR> 0.121183 > <SCORE.RESTR.CAVITY> 0.121183 > <SCORE.RESTR.norm> 0.00288531 > <SCORE.SYSTEM> 0.18214 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.260238 > <SCORE.SYSTEM.VDW> 0.0520209 > <SCORE.SYSTEM.norm> 0.00433666 > <SCORE.heavy> 42 > <SCORE.norm> -0.339436 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.2903 -2.0436 -1.3844 O 0 0 0 0 0 0 3.0900 -1.8364 -2.3071 H 0 0 0 0 0 0 2.0715 -2.1604 -0.6474 C 0 0 0 0 0 0 2.2953 -2.3944 0.8459 C 0 0 0 0 0 0 3.3697 -1.5914 1.3259 O 0 0 0 0 0 0 1.1319 -1.9829 1.7339 C 0 0 0 0 0 0 0.0887 -2.9404 1.5380 O 0 0 0 0 0 0 1.8361 -2.0151 3.0774 C 0 0 0 0 0 0 2.1516 -3.3489 3.4903 O 0 0 0 0 0 0 2.7768 -3.3190 4.2278 H 0 0 0 0 0 0 3.1164 -1.2645 2.6925 C 0 0 0 0 0 0 -1.2173 -2.4389 1.5294 C 0 0 0 0 0 0 -1.7253 -2.3251 2.9731 C 0 0 0 0 0 0 -1.5660 -3.6265 3.6741 N 0 3 0 0 0 0 -0.6397 -3.6840 4.0699 H 0 0 0 0 0 0 -2.2515 -3.6980 4.4115 H 0 0 0 0 0 0 -1.6989 -4.3808 3.0169 H 0 0 0 0 0 0 -3.1782 -1.8400 3.0034 C 0 0 0 0 0 0 -3.2337 -0.4735 2.6159 O 0 0 0 0 0 0 -4.1471 -0.1605 2.6680 H 0 0 0 0 0 0 -4.0596 -2.6752 2.0695 C 0 0 0 0 0 0 -4.1993 -3.9974 2.5737 O 0 0 0 0 0 0 -4.6644 -3.9719 3.4214 H 0 0 0 0 0 0 -3.4395 -2.7122 0.6756 C 0 0 0 0 0 0 -2.1006 -3.2386 0.7539 O 0 0 0 0 0 0 -4.2223 -3.5667 -0.3058 C 0 0 0 0 0 0 -5.1345 -2.7538 -1.1406 N 0 3 0 0 0 0 -4.6018 -2.2697 -1.8474 H 0 0 0 0 0 0 -5.8110 -3.3566 -1.5844 H 0 0 0 0 0 0 -5.6122 -2.0816 -0.5593 H 0 0 0 0 0 0 3.6971 2.4927 0.8042 C 0 0 0 0 0 0 1.7879 3.2023 3.8992 C 0 0 0 0 0 0 0.6114 4.0005 3.3425 C 0 0 0 0 0 0 -0.5127 3.9992 4.3088 N 0 3 0 0 0 0 -0.1516 3.8908 5.2452 H 0 0 0 0 0 0 -1.0152 4.8711 4.2413 H 0 0 0 0 0 0 -1.1367 3.2343 4.0980 H 0 0 0 0 0 0 0.1443 3.3968 2.0247 C 0 0 0 0 0 0 -0.8971 4.1920 1.4794 O 0 0 0 0 0 0 -0.5520 5.0680 1.2580 H 0 0 0 0 0 0 1.3178 3.3275 1.0500 C 0 0 0 0 0 0 0.9066 2.7015 -0.1585 O 0 0 0 0 0 0 1.6447 2.6906 -0.7831 H 0 0 0 0 0 0 3.8687 1.1696 0.1616 N 0 3 0 0 0 0 3.2482 1.0977 -0.6316 H 0 0 0 0 0 0 4.8236 1.0677 -0.1478 H 0 0 0 0 0 0 3.6508 0.4427 0.8259 H 0 0 0 0 0 0 2.4576 2.5301 1.6811 C 0 0 0 0 0 0 2.8388 3.1213 2.9400 O 0 0 0 0 0 0 5.1396 0.6410 5.7188 C 0 0 0 0 0 0 6.1927 -0.2205 6.3037 N 0 3 0 0 0 0 6.9990 -0.2251 5.6973 H 0 0 0 0 0 0 6.4557 0.1377 7.2100 H 0 0 0 0 0 0 5.8412 -1.1609 6.4032 H 0 0 0 0 0 0 4.0147 0.8462 6.7270 C 0 0 0 0 0 0 2.9231 1.7288 6.1381 C 0 0 0 0 0 0 1.8846 1.8863 7.1465 N 0 3 0 0 0 0 1.7206 1.0011 7.6016 H 0 0 0 0 0 0 2.1803 2.5671 7.8307 H 0 0 0 0 0 0 1.0335 2.2007 6.7058 H 0 0 0 0 0 0 2.3612 1.0826 4.8740 C 0 0 0 0 0 0 1.3488 1.9372 4.3074 O 0 0 0 0 0 0 3.4721 0.8526 3.8400 C 0 0 0 0 0 0 2.9301 0.1492 2.7060 O 0 0 0 0 0 0 4.6150 0.0250 4.4228 C 0 0 0 0 0 0 5.6719 -0.0573 3.4759 O 0 0 0 0 0 0 5.3595 -0.5128 2.6820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 50.71303522 > <CHROM.1> -176.10267190,40.56958315,-142.16474052,-84.38962611,166.41169515,-142.15305495 86.53775214,-177.87219286,63.98122081,97.02551199,75.84466405,-105.73108938 78.91802694,-179.13941482,27.35877921,64.50455819,177.89755902,-170.51374251 -41.82359938,61.98533831,-96.98741690,175.38495253,0.98381495,-0.16780252 2.55752298,-2.52536328,-0.31027572,0.20136972 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -13.8341 > <SCORE.INTER> -28.0425 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.55133 > <SCORE.INTER.REPUL> 1.08538 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -25.5949 > <SCORE.INTER.norm> -0.66768 > <SCORE.INTRA> 14.046 > <SCORE.INTRA.DIHEDRAL> 11.8898 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.318711 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.183573 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.26684 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.334429 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.162431 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.537625 > <SCORE.SYSTEM.POLAR> -0.0372732 > <SCORE.SYSTEM.VDW> 0.0203479 > <SCORE.SYSTEM.norm> 0.00386741 > <SCORE.heavy> 42 > <SCORE.norm> -0.329383 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.6920 -1.0630 1.0944 O 0 0 0 0 0 0 -4.9543 -1.3558 0.2113 H 0 0 0 0 0 0 -4.1183 -2.1597 1.8087 C 0 0 0 0 0 0 -2.7737 -2.6077 1.2378 C 0 0 0 0 0 0 -2.2375 -1.6120 0.3714 O 0 0 0 0 0 0 -1.6755 -2.7940 2.2726 C 0 0 0 0 0 0 -1.9826 -3.9799 3.0091 O 0 0 0 0 0 0 -0.4809 -2.8670 1.3401 C 0 0 0 0 0 0 -0.4656 -4.0769 0.5753 O 0 0 0 0 0 0 0.3762 -4.1505 0.1046 H 0 0 0 0 0 0 -0.8126 -1.6744 0.4355 C 0 0 0 0 0 0 -3.2698 -4.0548 3.5521 C 0 0 0 0 0 0 -3.2499 -3.4939 4.9805 C 0 0 0 0 0 0 -2.1990 -4.1751 5.7817 N 0 3 0 0 0 0 -2.2436 -3.8540 6.7371 H 0 0 0 0 0 0 -2.3490 -5.1729 5.7550 H 0 0 0 0 0 0 -1.2910 -3.9609 5.3964 H 0 0 0 0 0 0 -4.6299 -3.6182 5.6344 C 0 0 0 0 0 0 -5.5315 -2.7039 5.0248 O 0 0 0 0 0 0 -5.6378 -2.9303 4.0907 H 0 0 0 0 0 0 -5.1768 -5.0431 5.5046 C 0 0 0 0 0 0 -4.4123 -5.9401 6.3002 O 0 0 0 0 0 0 -4.4043 -5.6315 7.2169 H 0 0 0 0 0 0 -5.1341 -5.4781 4.0425 C 0 0 0 0 0 0 -3.7850 -5.3798 3.5462 O 0 0 0 0 0 0 -5.6098 -6.9041 3.8275 C 0 0 0 0 0 0 -6.9852 -7.1097 4.3332 N 0 3 0 0 0 0 -7.2565 -8.0705 4.1886 H 0 0 0 0 0 0 -7.0162 -6.8970 5.3190 H 0 0 0 0 0 0 -7.6196 -6.5020 3.8372 H 0 0 0 0 0 0 4.5886 2.5915 -3.0271 C 0 0 0 0 0 0 2.5015 -0.1133 -1.5934 C 0 0 0 0 0 0 3.5466 -0.9114 -0.8177 C 0 0 0 0 0 0 2.8892 -1.7620 0.2029 N 0 3 0 0 0 0 2.1581 -2.3055 -0.2319 H 0 0 0 0 0 0 3.5705 -2.3824 0.6131 H 0 0 0 0 0 0 2.4909 -1.1769 0.9226 H 0 0 0 0 0 0 4.5258 0.0326 -0.1328 C 0 0 0 0 0 0 5.5361 -0.7209 0.5198 O 0 0 0 0 0 0 5.1281 -1.3253 1.1553 H 0 0 0 0 0 0 5.1511 0.9616 -1.1710 C 0 0 0 0 0 0 6.0145 1.8919 -0.5302 O 0 0 0 0 0 0 6.7473 1.4176 -0.1141 H 0 0 0 0 0 0 5.4308 3.6863 -2.4931 N 0 3 0 0 0 0 6.0702 3.3144 -1.8059 H 0 0 0 0 0 0 5.9537 4.1062 -3.2469 H 0 0 0 0 0 0 4.8425 4.3832 -2.0625 H 0 0 0 0 0 0 4.0470 1.7111 -1.9142 C 0 0 0 0 0 0 3.1293 0.7746 -2.5146 O 0 0 0 0 0 0 -2.3029 2.0203 -1.1264 C 0 0 0 0 0 0 -3.7346 2.0858 -1.4996 N 0 3 0 0 0 0 -3.8262 2.5152 -2.4079 H 0 0 0 0 0 0 -4.1179 1.1525 -1.5286 H 0 0 0 0 0 0 -4.2355 2.6337 -0.8164 H 0 0 0 0 0 0 -1.4458 1.8538 -2.3761 C 0 0 0 0 0 0 0.0294 1.7826 -2.0073 C 0 0 0 0 0 0 0.7900 1.6259 -3.2390 N 0 3 0 0 0 0 0.5469 0.7493 -3.6752 H 0 0 0 0 0 0 0.5739 2.3860 -3.8671 H 0 0 0 0 0 0 1.7764 1.6344 -3.0280 H 0 0 0 0 0 0 0.2709 0.6059 -1.0647 C 0 0 0 0 0 0 1.6637 0.5625 -0.6982 O 0 0 0 0 0 0 -0.5863 0.7380 0.2018 C 0 0 0 0 0 0 -0.4142 -0.4357 1.0188 O 0 0 0 0 0 0 -2.0678 0.8787 -0.1386 C 0 0 0 0 0 0 -2.8068 1.1223 1.0510 O 0 0 0 0 0 0 -3.0874 0.2802 1.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -59.93338271 > <CHROM.1> 68.22203066,15.92958878,-52.17560629,-91.87849057,-170.92891554,-70.09207636 -175.41869817,62.76403498,55.88303978,57.25218263,-178.90224184,-64.90066198 46.04526671,-141.12716619,51.65957039,-57.67855320,63.61894657,-31.61545859 -63.54787265,-85.18483585,-61.57371650,147.73244592,-0.77456858,-1.34001505 1.00144544,2.32568645,-0.05593289,2.42606214 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -13.7122 > <SCORE.INTER> -21.4231 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.84594 > <SCORE.INTER.REPUL> 0.691166 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -22.8027 > <SCORE.INTER.norm> -0.510074 > <SCORE.INTRA> 6.73115 > <SCORE.INTRA.DIHEDRAL> 2.82327 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.928674 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0332631 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.3107 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.160266 > <SCORE.RESTR> 1.07857 > <SCORE.RESTR.CAVITY> 1.07857 > <SCORE.RESTR.norm> 0.0256802 > <SCORE.SYSTEM> -0.098778 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136128 > <SCORE.SYSTEM.VDW> -0.166842 > <SCORE.SYSTEM.norm> -0.00235186 > <SCORE.heavy> 42 > <SCORE.norm> -0.32648 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.9117 -0.2277 -1.8407 O 0 0 0 0 0 0 -1.2678 0.4068 -2.4772 H 0 0 0 0 0 0 0.4082 0.1680 -1.4619 C 0 0 0 0 0 0 1.1080 -0.8578 -0.5715 C 0 0 0 0 0 0 2.4677 -0.4922 -0.3547 O 0 0 0 0 0 0 0.5483 -0.9611 0.8383 C 0 0 0 0 0 0 -0.7203 -1.6131 0.7449 O 0 0 0 0 0 0 1.6706 -1.7538 1.4816 C 0 0 0 0 0 0 1.7164 -3.1050 1.0113 O 0 0 0 0 0 0 0.8525 -3.5206 1.1394 H 0 0 0 0 0 0 2.8643 -0.9629 0.9335 C 0 0 0 0 0 0 -1.8333 -0.8591 1.1322 C 0 0 0 0 0 0 -3.0764 -1.7590 1.1400 C 0 0 0 0 0 0 -3.2186 -2.4443 -0.1716 N 0 3 0 0 0 0 -2.3081 -2.7212 -0.5067 H 0 0 0 0 0 0 -3.7997 -3.2624 -0.0629 H 0 0 0 0 0 0 -3.6447 -1.8147 -0.8354 H 0 0 0 0 0 0 -4.3302 -0.9539 1.4968 C 0 0 0 0 0 0 -4.2865 -0.5847 2.8688 O 0 0 0 0 0 0 -4.4239 -1.3685 3.4181 H 0 0 0 0 0 0 -4.4451 0.3036 0.6297 C 0 0 0 0 0 0 -4.7190 -0.0504 -0.7200 O 0 0 0 0 0 0 -5.6671 -0.2100 -0.8255 H 0 0 0 0 0 0 -3.1455 1.1000 0.7057 C 0 0 0 0 0 0 -2.0427 0.2695 0.2934 O 0 0 0 0 0 0 -3.1510 2.3405 -0.1701 C 0 0 0 0 0 0 -4.4719 3.0076 -0.1747 N 0 3 0 0 0 0 -4.9141 2.8842 0.7236 H 0 0 0 0 0 0 -4.3505 3.9926 -0.3565 H 0 0 0 0 0 0 -5.0509 2.6010 -0.8940 H 0 0 0 0 0 0 1.7445 3.0011 2.9060 C 0 0 0 0 0 0 4.7774 1.5509 4.4632 C 0 0 0 0 0 0 4.4327 1.6705 5.9457 C 0 0 0 0 0 0 5.2753 0.7488 6.7445 N 0 3 0 0 0 0 6.2244 1.0920 6.7642 H 0 0 0 0 0 0 4.9172 0.6966 7.6860 H 0 0 0 0 0 0 5.2582 -0.1700 6.3268 H 0 0 0 0 0 0 2.9645 1.3354 6.1718 C 0 0 0 0 0 0 2.6381 1.5253 7.5400 O 0 0 0 0 0 0 1.6932 1.3657 7.6714 H 0 0 0 0 0 0 2.0946 2.2329 5.2946 C 0 0 0 0 0 0 0.7260 1.8794 5.4480 O 0 0 0 0 0 0 0.4055 2.1957 6.3038 H 0 0 0 0 0 0 2.0157 2.6933 1.4831 N 0 3 0 0 0 0 2.8384 3.1947 1.1812 H 0 0 0 0 0 0 2.1683 1.7015 1.3771 H 0 0 0 0 0 0 1.2260 2.9741 0.9222 H 0 0 0 0 0 0 2.5075 2.0710 3.8330 C 0 0 0 0 0 0 3.9107 2.3658 3.6785 O 0 0 0 0 0 0 6.5622 0.8261 0.2927 C 0 0 0 0 0 0 7.1301 0.5491 -1.0468 N 0 3 0 0 0 0 6.5169 0.9220 -1.7558 H 0 0 0 0 0 0 8.0376 0.9844 -1.1242 H 0 0 0 0 0 0 7.2236 -0.4474 -1.1729 H 0 0 0 0 0 0 7.3236 0.0403 1.3542 C 0 0 0 0 0 0 6.7489 0.3137 2.7370 C 0 0 0 0 0 0 7.5173 -0.4615 3.7006 N 0 3 0 0 0 0 7.5079 -1.4343 3.4337 H 0 0 0 0 0 0 8.4694 -0.1267 3.7195 H 0 0 0 0 0 0 7.1073 -0.3601 4.6166 H 0 0 0 0 0 0 5.2745 -0.0815 2.7719 C 0 0 0 0 0 0 4.7310 0.2066 4.0749 O 0 0 0 0 0 0 4.4796 0.6860 1.7063 C 0 0 0 0 0 0 3.1184 0.2152 1.6955 O 0 0 0 0 0 0 5.0731 0.4850 0.3142 C 0 0 0 0 0 0 4.3853 1.3084 -0.6182 O 0 0 0 0 0 0 4.7174 2.2145 -0.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -178.93951831 > <CHROM.1> -173.83117560,173.11594119,-116.46270357,-172.87296854,-54.57760357,-93.10150033 39.20487941,-70.98154609,82.46348478,37.93757871,32.66600572,-171.77157405 -87.05403176,-168.87326200,71.39559557,176.47759238,74.24556978,168.92698665 -55.20386240,60.61773572,-83.45623436,-42.59190996,1.53179646,0.37266500 1.85038429,-2.79389388,-0.00694001,1.26928623 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -13.5423 > <SCORE.INTER> -19.6815 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.9337 > <SCORE.INTER.REPUL> 2.47101 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -26.262 > <SCORE.INTER.norm> -0.468607 > <SCORE.INTRA> 6.23644 > <SCORE.INTRA.DIHEDRAL> 4.52843 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.212349 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0948615 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.21991 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.148487 > <SCORE.RESTR> 0.107853 > <SCORE.RESTR.CAVITY> 0.107853 > <SCORE.RESTR.norm> 0.00256792 > <SCORE.SYSTEM> -0.205104 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.141445 > <SCORE.SYSTEM.VDW> -0.275827 > <SCORE.SYSTEM.norm> -0.00488343 > <SCORE.heavy> 42 > <SCORE.norm> -0.322436 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.9458 -2.0885 -0.1320 O 0 0 0 0 0 0 2.4126 -2.2958 -0.9112 H 0 0 0 0 0 0 3.6691 -0.8771 -0.3588 C 0 0 0 0 0 0 2.7601 0.3375 -0.5406 C 0 0 0 0 0 0 1.7230 0.0549 -1.4755 O 0 0 0 0 0 0 1.9973 0.7515 0.7078 C 0 0 0 0 0 0 2.9400 1.3427 1.6050 O 0 0 0 0 0 0 0.9901 1.6899 0.0700 C 0 0 0 0 0 0 1.5985 2.8979 -0.3989 O 0 0 0 0 0 0 0.9304 3.4501 -0.8282 H 0 0 0 0 0 0 0.5690 0.8153 -1.1169 C 0 0 0 0 0 0 3.0650 0.7353 2.8591 C 0 0 0 0 0 0 3.0311 1.8146 3.9497 C 0 0 0 0 0 0 4.0480 2.8609 3.6640 N 0 3 0 0 0 0 4.4454 3.1892 4.5313 H 0 0 0 0 0 0 4.7781 2.4719 3.0857 H 0 0 0 0 0 0 3.6106 3.6316 3.1808 H 0 0 0 0 0 0 3.2309 1.1948 5.3366 C 0 0 0 0 0 0 2.0768 0.4469 5.6963 O 0 0 0 0 0 0 1.3728 1.0512 5.9682 H 0 0 0 0 0 0 4.4623 0.2842 5.3631 C 0 0 0 0 0 0 5.6498 1.0553 5.2315 O 0 0 0 0 0 0 6.3614 0.6407 5.7388 H 0 0 0 0 0 0 4.3733 -0.7326 4.2286 C 0 0 0 0 0 0 4.2487 -0.0444 2.9689 O 0 0 0 0 0 0 5.5839 -1.6456 4.1461 C 0 0 0 0 0 0 6.7714 -0.9416 3.6132 N 0 3 0 0 0 0 6.5096 -0.4121 2.7954 H 0 0 0 0 0 0 7.1347 -0.3156 4.3161 H 0 0 0 0 0 0 7.4789 -1.6169 3.3652 H 0 0 0 0 0 0 -4.0463 -3.6043 4.1098 C 0 0 0 0 0 0 -1.7101 -1.5810 2.0663 C 0 0 0 0 0 0 -0.6562 -2.6248 1.7045 C 0 0 0 0 0 0 0.1251 -2.1782 0.5266 N 0 3 0 0 0 0 -0.2449 -2.6113 -0.3068 H 0 0 0 0 0 0 0.0608 -1.1753 0.4410 H 0 0 0 0 0 0 1.0918 -2.4445 0.6434 H 0 0 0 0 0 0 -1.3234 -3.9574 1.3913 C 0 0 0 0 0 0 -0.3302 -4.9379 1.1327 O 0 0 0 0 0 0 -0.6381 -5.5327 0.4349 H 0 0 0 0 0 0 -2.1892 -4.3858 2.5740 C 0 0 0 0 0 0 -2.8699 -5.5946 2.2625 O 0 0 0 0 0 0 -2.2406 -6.2359 1.9052 H 0 0 0 0 0 0 -4.7208 -2.3942 4.6329 N 0 3 0 0 0 0 -5.5746 -2.2357 4.1179 H 0 0 0 0 0 0 -4.9366 -2.5256 5.6098 H 0 0 0 0 0 0 -4.1114 -1.5976 4.5270 H 0 0 0 0 0 0 -3.2049 -3.2883 2.8855 C 0 0 0 0 0 0 -2.5257 -2.0419 3.1403 O 0 0 0 0 0 0 -3.2432 2.2706 -1.2981 C 0 0 0 0 0 0 -3.2399 3.6941 -1.7067 N 0 3 0 0 0 0 -3.7526 4.2395 -1.0304 H 0 0 0 0 0 0 -2.2885 4.0279 -1.7563 H 0 0 0 0 0 0 -3.6755 3.7852 -2.6121 H 0 0 0 0 0 0 -3.8664 2.1273 0.0858 C 0 0 0 0 0 0 -3.8744 0.6683 0.5202 C 0 0 0 0 0 0 -4.4807 0.6000 1.8423 N 0 3 0 0 0 0 -5.3510 1.1101 1.8400 H 0 0 0 0 0 0 -4.6563 -0.3645 2.0827 H 0 0 0 0 0 0 -3.8543 1.0066 2.5204 H 0 0 0 0 0 0 -2.4463 0.1287 0.5474 C 0 0 0 0 0 0 -2.4651 -1.2598 0.9320 O 0 0 0 0 0 0 -1.7854 0.2676 -0.8310 C 0 0 0 0 0 0 -0.4103 -0.1522 -0.7452 O 0 0 0 0 0 0 -1.8215 1.7118 -1.3248 C 0 0 0 0 0 0 -1.3138 1.7725 -2.6511 O 0 0 0 0 0 0 -1.3119 2.6908 -2.9545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 70.71285229 > <CHROM.1> 63.73504352,-48.45331151,-121.03901544,-132.91195874,177.76240275,-156.98566042 -144.02241110,-76.63996656,146.77404377,-73.41670725,-46.43098011,162.94464212 83.59964321,-121.29883746,-97.83086192,-143.51984874,48.92681988,-6.93893117 49.50090018,-122.44307712,-121.69950411,59.48458217,0.33937422,-0.35238116 1.60295964,-0.09646092,-0.35580552,-0.72514114 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -12.4708 > <SCORE.INTER> -38.4871 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.23062 > <SCORE.INTER.REPUL> 0.237434 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -32.8902 > <SCORE.INTER.norm> -0.91636 > <SCORE.INTRA> 25.5397 > <SCORE.INTRA.DIHEDRAL> 38.3881 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.253187 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.20653 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.608089 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.476531 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.666899 > <SCORE.SYSTEM.VDW> 0.143081 > <SCORE.SYSTEM.norm> 0.011346 > <SCORE.heavy> 42 > <SCORE.norm> -0.296925 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.2536 -5.5465 2.0719 O 0 0 0 0 0 0 1.8574 -5.5564 1.1902 H 0 0 0 0 0 0 1.9234 -4.3209 2.7283 C 0 0 0 0 0 0 1.9965 -3.1076 1.8023 C 0 0 0 0 0 0 0.7646 -2.9278 1.1098 O 0 0 0 0 0 0 2.1914 -1.7778 2.5130 C 0 0 0 0 0 0 3.5387 -1.7443 2.9894 O 0 0 0 0 0 0 1.8564 -0.8440 1.3652 C 0 0 0 0 0 0 2.8608 -0.8592 0.3454 O 0 0 0 0 0 0 2.9197 -1.7460 -0.0363 H 0 0 0 0 0 0 0.5826 -1.5334 0.8623 C 0 0 0 0 0 0 3.9052 -0.6149 3.7293 C 0 0 0 0 0 0 4.1610 0.5565 2.7713 C 0 0 0 0 0 0 5.1394 0.1565 1.7259 N 0 3 0 0 0 0 6.0716 0.1800 2.1111 H 0 0 0 0 0 0 4.9302 -0.7787 1.4089 H 0 0 0 0 0 0 5.0804 0.7965 0.9476 H 0 0 0 0 0 0 4.6287 1.7970 3.5393 C 0 0 0 0 0 0 3.5467 2.3284 4.2927 O 0 0 0 0 0 0 2.8365 2.5948 3.6930 H 0 0 0 0 0 0 5.7917 1.4604 4.4776 C 0 0 0 0 0 0 6.9571 1.1451 3.7262 O 0 0 0 0 0 0 7.2874 1.9442 3.2927 H 0 0 0 0 0 0 5.4096 0.2798 5.3658 C 0 0 0 0 0 0 5.0461 -0.8473 4.5450 O 0 0 0 0 0 0 6.5285 -0.1582 6.2944 C 0 0 0 0 0 0 7.8361 0.4014 5.8859 N 0 3 0 0 0 0 7.8776 1.3774 6.1373 H 0 0 0 0 0 0 8.5767 -0.0979 6.3552 H 0 0 0 0 0 0 7.9452 0.3056 4.8875 H 0 0 0 0 0 0 -4.0891 -3.9761 -0.2588 C 0 0 0 0 0 0 -4.4697 -1.6958 2.6365 C 0 0 0 0 0 0 -4.7791 -2.6888 3.7542 C 0 0 0 0 0 0 -4.5174 -2.0713 5.0763 N 0 3 0 0 0 0 -3.5577 -1.7615 5.1191 H 0 0 0 0 0 0 -5.1316 -1.2819 5.2061 H 0 0 0 0 0 0 -4.6845 -2.7507 5.8039 H 0 0 0 0 0 0 -3.9189 -3.9361 3.6010 C 0 0 0 0 0 0 -4.2704 -4.8823 4.5988 O 0 0 0 0 0 0 -3.6542 -5.6273 4.5683 H 0 0 0 0 0 0 -4.1293 -4.5345 2.2120 C 0 0 0 0 0 0 -3.2780 -5.6596 2.0358 O 0 0 0 0 0 0 -3.3049 -6.2114 2.8294 H 0 0 0 0 0 0 -4.8176 -2.9650 -1.0587 N 0 3 0 0 0 0 -5.1093 -2.2073 -0.4585 H 0 0 0 0 0 0 -4.2109 -2.6073 -1.7813 H 0 0 0 0 0 0 -5.6286 -3.3910 -1.4806 H 0 0 0 0 0 0 -3.8167 -3.4811 1.1510 C 0 0 0 0 0 0 -4.6311 -2.3094 1.3604 O 0 0 0 0 0 0 -2.5717 0.6983 -0.9520 C 0 0 0 0 0 0 -2.1644 1.6993 -1.9647 N 0 3 0 0 0 0 -1.5274 1.2737 -2.6211 H 0 0 0 0 0 0 -2.9809 2.0322 -2.4561 H 0 0 0 0 0 0 -1.7083 2.4742 -1.5072 H 0 0 0 0 0 0 -3.5708 1.3165 0.0194 C 0 0 0 0 0 0 -3.9969 0.2988 1.0682 C 0 0 0 0 0 0 -4.9476 0.9484 1.9595 N 0 3 0 0 0 0 -4.5097 1.7462 2.3946 H 0 0 0 0 0 0 -5.7516 1.2524 1.4303 H 0 0 0 0 0 0 -5.2408 0.2960 2.6709 H 0 0 0 0 0 0 -2.7742 -0.1914 1.8401 C 0 0 0 0 0 0 -3.1821 -1.1747 2.8112 O 0 0 0 0 0 0 -1.7421 -0.8118 0.8883 C 0 0 0 0 0 0 -0.5609 -1.1677 1.6318 O 0 0 0 0 0 0 -1.3439 0.1637 -0.2165 C 0 0 0 0 0 0 -0.4860 -0.4915 -1.1413 O 0 0 0 0 0 0 -0.1185 0.1577 -1.7568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -179.99678706 > <CHROM.1> -40.94178296,86.42903210,-177.34634599,-77.81002344,62.35080193,-111.72902634 -78.20676798,-61.47406178,69.29151743,-15.43925935,75.37691388,134.74054422 -8.66658904,-178.36357103,-57.38466068,-173.23709123,44.49090671,-178.13417218 -59.52374707,14.66094010,-169.10675509,67.01366663,0.09404196,-1.27207369 2.21118569,-0.06064788,0.34678775,2.55332893 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -10.9881 > <SCORE.INTER> -33.3143 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -9.04993 > <SCORE.INTER.REPUL> 1.18506 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -22.8699 > <SCORE.INTER.norm> -0.793199 > <SCORE.INTRA> 22.5255 > <SCORE.INTRA.DIHEDRAL> 13.0413 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.18551 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 15.3741 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.536322 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.199238 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136107 > <SCORE.SYSTEM.VDW> -0.267292 > <SCORE.SYSTEM.norm> -0.00474377 > <SCORE.heavy> 42 > <SCORE.norm> -0.26162 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -1.4679 0.6193 -1.1230 O 0 0 0 0 0 0 -1.3052 0.1606 -1.9581 H 0 0 0 0 0 0 -1.2177 -0.2715 -0.0340 C 0 0 0 0 0 0 0.2618 -0.6166 0.1290 C 0 0 0 0 0 0 1.0580 0.5648 0.1229 O 0 0 0 0 0 0 0.6190 -1.2679 1.4556 C 0 0 0 0 0 0 0.1071 -2.6021 1.4251 O 0 0 0 0 0 0 2.1277 -1.1206 1.3935 C 0 0 0 0 0 0 2.7136 -1.9725 0.4034 O 0 0 0 0 0 0 3.6634 -2.0522 0.5676 H 0 0 0 0 0 0 2.2051 0.3431 0.9436 C 0 0 0 0 0 0 -1.1671 -2.7883 1.9721 C 0 0 0 0 0 0 -1.2198 -4.1486 2.6807 C 0 0 0 0 0 0 -0.7805 -5.2244 1.7534 N 0 3 0 0 0 0 -0.0850 -4.8593 1.1203 H 0 0 0 0 0 0 -0.3847 -5.9861 2.2846 H 0 0 0 0 0 0 -1.5737 -5.5584 1.2262 H 0 0 0 0 0 0 -2.6210 -4.4191 3.2383 C 0 0 0 0 0 0 -2.8704 -3.5583 4.3416 O 0 0 0 0 0 0 -2.8211 -2.6378 4.0499 H 0 0 0 0 0 0 -3.6937 -4.2042 2.1661 C 0 0 0 0 0 0 -3.5972 -5.2074 1.1628 O 0 0 0 0 0 0 -4.1093 -4.9384 0.3876 H 0 0 0 0 0 0 -3.5237 -2.8231 1.5396 C 0 0 0 0 0 0 -2.1957 -2.6974 0.9949 O 0 0 0 0 0 0 -4.5159 -2.5451 0.4241 C 0 0 0 0 0 0 -4.2116 -1.2816 -0.2836 N 0 3 0 0 0 0 -4.9572 -1.0698 -0.9292 H 0 0 0 0 0 0 -4.1258 -0.5328 0.3872 H 0 0 0 0 0 0 -3.3449 -1.3810 -0.7904 H 0 0 0 0 0 0 7.7717 3.7264 5.1845 C 0 0 0 0 0 0 5.9312 2.0486 2.4414 C 0 0 0 0 0 0 6.1179 0.5806 2.8168 C 0 0 0 0 0 0 5.0979 -0.2558 2.1403 N 0 3 0 0 0 0 4.1891 -0.0638 2.5354 H 0 0 0 0 0 0 5.0878 -0.0423 1.1547 H 0 0 0 0 0 0 5.3223 -1.2313 2.2708 H 0 0 0 0 0 0 5.9952 0.4047 4.3244 C 0 0 0 0 0 0 6.2474 -0.9491 4.6679 O 0 0 0 0 0 0 5.5160 -1.5018 4.3596 H 0 0 0 0 0 0 6.9941 1.3203 5.0286 C 0 0 0 0 0 0 6.8383 1.2133 6.4378 O 0 0 0 0 0 0 5.9593 1.5279 6.6896 H 0 0 0 0 0 0 9.1008 3.5720 4.5501 N 0 3 0 0 0 0 9.7532 4.2150 4.9748 H 0 0 0 0 0 0 9.4275 2.6262 4.6804 H 0 0 0 0 0 0 9.0274 3.7698 3.5640 H 0 0 0 0 0 0 6.7562 2.7647 4.5924 C 0 0 0 0 0 0 6.8490 2.8709 3.1572 O 0 0 0 0 0 0 1.8827 4.4967 0.1399 C 0 0 0 0 0 0 1.1085 4.8807 -1.0628 N 0 3 0 0 0 0 1.4923 5.7279 -1.4536 H 0 0 0 0 0 0 1.1611 4.1407 -1.7474 H 0 0 0 0 0 0 0.1447 5.0344 -0.8075 H 0 0 0 0 0 0 3.3763 4.6125 -0.1430 C 0 0 0 0 0 0 4.1853 4.2184 1.0848 C 0 0 0 0 0 0 5.5962 4.3516 0.7508 N 0 3 0 0 0 0 6.1538 4.1931 1.5765 H 0 0 0 0 0 0 5.8404 3.6733 0.0442 H 0 0 0 0 0 0 5.7720 5.2807 0.3996 H 0 0 0 0 0 0 3.8533 2.7825 1.4841 C 0 0 0 0 0 0 4.6016 2.4270 2.6631 O 0 0 0 0 0 0 2.3524 2.6291 1.7667 C 0 0 0 0 0 0 2.0570 1.2456 2.0375 O 0 0 0 0 0 0 1.5108 3.0804 0.5757 C 0 0 0 0 0 0 0.1336 3.0390 0.9251 O 0 0 0 0 0 0 -0.1492 2.1185 1.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.92107207 > <CHROM.1> 69.17317591,49.34510878,-93.53725181,-143.87740158,-163.19784711,-76.16797901 32.29279044,60.54927447,-165.25351264,-172.25585958,-172.45076602,72.61458573 -179.21515333,-114.83299067,-69.32499571,-70.21982861,-63.69749260,-45.38278256 173.91047755,-80.73390346,-67.33153741,167.84618182,1.90848400,0.21813279 1.89343487,2.76750504,0.48687560,2.59881416 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -10.1017 > <SCORE.INTER> -16.2088 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.5077 > <SCORE.INTER.REPUL> 1.81314 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.3483 > <SCORE.INTER.norm> -0.385924 > <SCORE.INTRA> 5.49665 > <SCORE.INTRA.DIHEDRAL> 5.02607 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.601123 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.02743 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.130873 > <SCORE.RESTR> 0.577093 > <SCORE.RESTR.CAVITY> 0.577093 > <SCORE.RESTR.norm> 0.0137403 > <SCORE.SYSTEM> 0.0334213 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.141633 > <SCORE.SYSTEM.POLAR> -0.00867639 > <SCORE.SYSTEM.VDW> -0.00789525 > <SCORE.SYSTEM.norm> 0.000795745 > <SCORE.heavy> 42 > <SCORE.norm> -0.240516 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.8323 2.8076 -1.4041 O 0 0 0 0 0 0 3.9212 3.4203 -2.1464 H 0 0 0 0 0 0 3.9191 3.5325 -0.1756 C 0 0 0 0 0 0 3.8203 2.6350 1.0570 C 0 0 0 0 0 0 2.4818 2.1857 1.2468 O 0 0 0 0 0 0 4.6104 1.3394 0.9634 C 0 0 0 0 0 0 5.9948 1.6772 1.0753 O 0 0 0 0 0 0 3.9969 0.6020 2.1389 C 0 0 0 0 0 0 4.3829 1.1707 3.3946 O 0 0 0 0 0 0 4.0044 0.6483 4.1153 H 0 0 0 0 0 0 2.5185 0.8959 1.8581 C 0 0 0 0 0 0 6.3716 2.3666 2.2329 C 0 0 0 0 0 0 7.4365 3.4122 1.8753 C 0 0 0 0 0 0 8.5596 2.7676 1.1449 N 0 3 0 0 0 0 9.1381 3.4783 0.7227 H 0 0 0 0 0 0 9.1130 2.2235 1.7904 H 0 0 0 0 0 0 8.1901 2.1631 0.4260 H 0 0 0 0 0 0 7.9236 4.1455 3.1292 C 0 0 0 0 0 0 6.8951 4.9990 3.6132 O 0 0 0 0 0 0 6.1426 4.4651 3.9024 H 0 0 0 0 0 0 8.3288 3.1560 4.2261 C 0 0 0 0 0 0 9.5030 2.4500 3.8453 O 0 0 0 0 0 0 10.2696 3.0349 3.9208 H 0 0 0 0 0 0 7.1887 2.1730 4.4772 C 0 0 0 0 0 0 6.8516 1.4971 3.2502 O 0 0 0 0 0 0 7.5253 1.1180 5.5162 C 0 0 0 0 0 0 8.6524 0.2602 5.0874 N 0 3 0 0 0 0 9.0231 -0.2320 5.8861 H 0 0 0 0 0 0 8.3263 -0.4065 4.4039 H 0 0 0 0 0 0 9.3752 0.8344 4.6801 H 0 0 0 0 0 0 1.6002 0.5658 -2.9526 C 0 0 0 0 0 0 -0.0207 1.4585 0.2573 C 0 0 0 0 0 0 -0.8642 2.6596 -0.1633 C 0 0 0 0 0 0 -1.9420 2.9011 0.8254 N 0 3 0 0 0 0 -1.5536 2.8876 1.7570 H 0 0 0 0 0 0 -2.3637 3.8003 0.6501 H 0 0 0 0 0 0 -2.6426 2.1791 0.7425 H 0 0 0 0 0 0 -1.4823 2.4130 -1.5330 C 0 0 0 0 0 0 -2.1993 3.5661 -1.9462 O 0 0 0 0 0 0 -2.9897 3.2967 -2.4344 H 0 0 0 0 0 0 -0.3807 2.0904 -2.5401 C 0 0 0 0 0 0 -0.9549 1.7909 -3.8058 O 0 0 0 0 0 0 -1.6606 1.1395 -3.6935 H 0 0 0 0 0 0 2.7926 0.1583 -2.1748 N 0 3 0 0 0 0 3.3345 -0.5032 -2.7114 H 0 0 0 0 0 0 3.3564 0.9706 -1.9738 H 0 0 0 0 0 0 2.4994 -0.2701 -1.3102 H 0 0 0 0 0 0 0.4272 0.8924 -2.0447 C 0 0 0 0 0 0 0.9610 1.1627 -0.7326 O 0 0 0 0 0 0 0.6526 -3.4138 1.7415 C 0 0 0 0 0 0 1.2949 -4.7470 1.6846 N 0 3 0 0 0 0 2.1935 -4.7073 2.1414 H 0 0 0 0 0 0 0.7093 -5.4230 2.1526 H 0 0 0 0 0 0 1.4190 -5.0197 0.7212 H 0 0 0 0 0 0 -0.5505 -3.3746 0.8060 C 0 0 0 0 0 0 -1.2199 -2.0082 0.8526 C 0 0 0 0 0 0 -2.3565 -2.0373 -0.0570 N 0 3 0 0 0 0 -3.1350 -2.4956 0.3919 H 0 0 0 0 0 0 -2.6168 -1.0929 -0.3009 H 0 0 0 0 0 0 -2.1050 -2.5429 -0.8928 H 0 0 0 0 0 0 -0.2213 -0.9286 0.4420 C 0 0 0 0 0 0 -0.8542 0.3638 0.5159 O 0 0 0 0 0 0 1.0090 -0.9476 1.3597 C 0 0 0 0 0 0 1.9745 0.0091 0.8830 O 0 0 0 0 0 0 1.6648 -2.3259 1.3863 C 0 0 0 0 0 0 2.7194 -2.3312 2.3394 O 0 0 0 0 0 0 3.4766 -1.8442 1.9859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 59.87169348 > <CHROM.1> -178.67962421,-73.74529249,57.34191631,-142.19202107,-177.43040874,-134.75086560 166.44641455,64.73497965,74.18724591,-62.73184712,163.30064223,141.39029947 148.88251835,158.20433416,47.91797785,-144.03366260,-49.64039227,167.75396681 79.92386242,175.58094046,131.47488579,163.22533931,2.94612156,1.02483044 1.03147109,0.00495249,-0.50814106,-0.49442383 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -9.50087 > <SCORE.INTER> -20.8832 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.80759 > <SCORE.INTER.REPUL> 0.450805 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -17.7914 > <SCORE.INTER.norm> -0.497218 > <SCORE.INTRA> 11.3377 > <SCORE.INTRA.DIHEDRAL> 14.9763 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.60906 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0536098 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 9.05224 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.269944 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0446342 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136185 > <SCORE.SYSTEM.POLAR> -0.00639538 > <SCORE.SYSTEM.VDW> -0.00171389 > <SCORE.SYSTEM.norm> 0.00106272 > <SCORE.heavy> 42 > <SCORE.norm> -0.226211 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.6073 1.0109 1.0468 O 0 0 0 0 0 0 -5.2592 1.7007 0.8635 H 0 0 0 0 0 0 -3.6130 1.0109 0.0204 C 0 0 0 0 0 0 -2.6286 -0.1515 0.1409 C 0 0 0 0 0 0 -1.3739 0.1888 -0.4416 O 0 0 0 0 0 0 -2.2582 -0.5238 1.5677 C 0 0 0 0 0 0 -3.3955 -1.1669 2.1477 O 0 0 0 0 0 0 -1.0571 -1.4046 1.2788 C 0 0 0 0 0 0 -1.4304 -2.6439 0.6674 O 0 0 0 0 0 0 -1.8603 -2.4685 -0.1811 H 0 0 0 0 0 0 -0.3438 -0.5071 0.2608 C 0 0 0 0 0 0 -3.8063 -2.3599 1.5433 C 0 0 0 0 0 0 -4.8730 -2.0496 0.4845 C 0 0 0 0 0 0 -5.9721 -1.2495 1.0864 N 0 3 0 0 0 0 -5.5837 -0.4487 1.5616 H 0 0 0 0 0 0 -6.5988 -0.9376 0.3593 H 0 0 0 0 0 0 -6.4799 -1.8194 1.7468 H 0 0 0 0 0 0 -5.3969 -3.3390 -0.1562 C 0 0 0 0 0 0 -4.3887 -3.9055 -0.9828 O 0 0 0 0 0 0 -3.5691 -3.9933 -0.4773 H 0 0 0 0 0 0 -5.8177 -4.3548 0.9103 C 0 0 0 0 0 0 -6.9755 -3.8980 1.5980 O 0 0 0 0 0 0 -7.7525 -4.0140 1.0338 H 0 0 0 0 0 0 -4.6740 -4.5651 1.8986 C 0 0 0 0 0 0 -4.3013 -3.3029 2.4851 O 0 0 0 0 0 0 -5.0243 -5.5204 3.0258 C 0 0 0 0 0 0 -4.0957 -5.3884 4.1704 N 0 3 0 0 0 0 -4.5459 -5.7225 5.0090 H 0 0 0 0 0 0 -3.2658 -5.9347 3.9946 H 0 0 0 0 0 0 -3.8424 -4.4188 4.2872 H 0 0 0 0 0 0 0.8023 3.6697 3.0688 C 0 0 0 0 0 0 3.6823 1.4614 2.3233 C 0 0 0 0 0 0 4.3194 1.3325 3.7048 C 0 0 0 0 0 0 5.2038 0.1438 3.7532 N 0 3 0 0 0 0 6.0406 0.3248 3.2185 H 0 0 0 0 0 0 5.4525 -0.0515 4.7109 H 0 0 0 0 0 0 4.7202 -0.6515 3.3624 H 0 0 0 0 0 0 3.2395 1.2014 4.7705 C 0 0 0 0 0 0 3.8412 1.1606 6.0554 O 0 0 0 0 0 0 3.1564 1.0453 6.7287 H 0 0 0 0 0 0 2.2819 2.3871 4.6762 C 0 0 0 0 0 0 1.2312 2.2368 5.6222 O 0 0 0 0 0 0 0.7376 3.0656 5.6899 H 0 0 0 0 0 0 0.2006 3.6855 1.7157 N 0 3 0 0 0 0 -0.0675 2.7475 1.4557 H 0 0 0 0 0 0 -0.6145 4.2802 1.7173 H 0 0 0 0 0 0 0.8737 4.0387 1.0529 H 0 0 0 0 0 0 1.6988 2.4598 3.2662 C 0 0 0 0 0 0 2.7607 2.5480 2.2944 O 0 0 0 0 0 0 2.5508 1.2278 -2.1326 C 0 0 0 0 0 0 2.2651 1.0811 -3.5784 N 0 3 0 0 0 0 3.1236 0.8918 -4.0734 H 0 0 0 0 0 0 1.6208 0.3168 -3.7182 H 0 0 0 0 0 0 1.8558 1.9341 -3.9286 H 0 0 0 0 0 0 3.7198 0.3319 -1.7390 C 0 0 0 0 0 0 4.0236 0.4707 -0.2538 C 0 0 0 0 0 0 5.1450 -0.4049 0.0558 N 0 3 0 0 0 0 5.6726 -0.0172 0.8232 H 0 0 0 0 0 0 4.7986 -1.3177 0.3124 H 0 0 0 0 0 0 5.7405 -0.4871 -0.7542 H 0 0 0 0 0 0 2.7922 0.0883 0.5641 C 0 0 0 0 0 0 3.0788 0.2494 1.9670 O 0 0 0 0 0 0 1.5920 0.9667 0.1842 C 0 0 0 0 0 0 0.4246 0.5127 0.8954 O 0 0 0 0 0 0 1.3034 0.9007 -1.3134 C 0 0 0 0 0 0 0.2692 1.8203 -1.6382 O 0 0 0 0 0 0 -0.0128 1.6794 -2.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 61.92345515 > <CHROM.1> -173.41715389,-153.17517539,62.19995992,-92.45691704,61.54089495,-94.86755574 51.90333836,52.21916353,75.48018424,-162.19736099,156.80551429,-177.41036332 39.95767920,-162.27164654,72.63900981,-177.97590907,168.20957116,-32.16643936 150.28848461,47.82555578,-88.35817424,66.89162337,-0.49414542,-0.35180229 1.37106481,-3.11722495,0.51358304,1.65564137 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -9.31175 > <SCORE.INTER> -18.6677 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.8617 > <SCORE.INTER.REPUL> 0.824956 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -20.6627 > <SCORE.INTER.norm> -0.44447 > <SCORE.INTRA> 9.27239 > <SCORE.INTRA.DIHEDRAL> 4.23461 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.323953 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.25652 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.220771 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0835844 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.153659 > <SCORE.SYSTEM.POLAR> -0.00253268 > <SCORE.SYSTEM.VDW> 0.0153662 > <SCORE.SYSTEM.norm> 0.00199011 > <SCORE.heavy> 42 > <SCORE.norm> -0.221708 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -1.8661 -0.7557 -0.5814 O 0 0 0 0 0 0 -1.3068 -0.7328 -1.3695 H 0 0 0 0 0 0 -1.0617 -0.5376 0.5795 C 0 0 0 0 0 0 -0.0207 -1.6340 0.8007 C 0 0 0 0 0 0 1.2979 -1.1053 0.6942 O 0 0 0 0 0 0 -0.0350 -2.2514 2.1900 C 0 0 0 0 0 0 -1.2046 -3.0683 2.2798 O 0 0 0 0 0 0 1.2958 -2.9784 2.1401 C 0 0 0 0 0 0 1.2673 -4.0971 1.2474 O 0 0 0 0 0 0 1.0788 -3.7890 0.3501 H 0 0 0 0 0 0 2.1581 -1.8552 1.5522 C 0 0 0 0 0 0 -2.3649 -2.4382 2.7422 C 0 0 0 0 0 0 -3.0327 -3.3233 3.8035 C 0 0 0 0 0 0 -3.2438 -4.6933 3.2661 N 0 3 0 0 0 0 -4.1623 -4.7546 2.8531 H 0 0 0 0 0 0 -2.5458 -4.8911 2.5643 H 0 0 0 0 0 0 -3.1663 -5.3642 4.0161 H 0 0 0 0 0 0 -4.3441 -2.6973 4.2889 C 0 0 0 0 0 0 -4.0623 -1.5455 5.0727 O 0 0 0 0 0 0 -4.8917 -1.1280 5.3422 H 0 0 0 0 0 0 -5.2415 -2.3094 3.1097 C 0 0 0 0 0 0 -5.7194 -3.4742 2.4486 O 0 0 0 0 0 0 -6.2998 -3.2158 1.7192 H 0 0 0 0 0 0 -4.4562 -1.4407 2.1312 C 0 0 0 0 0 0 -3.2787 -2.1461 1.6931 O 0 0 0 0 0 0 -5.2555 -1.0528 0.8997 C 0 0 0 0 0 0 -4.4735 -0.1961 -0.0192 N 0 3 0 0 0 0 -4.2568 0.6768 0.4375 H 0 0 0 0 0 0 -3.6163 -0.6660 -0.2692 H 0 0 0 0 0 0 -5.0141 -0.0158 -0.8518 H 0 0 0 0 0 0 4.6765 2.5713 -3.1046 C 0 0 0 0 0 0 3.2457 2.3310 0.3046 C 0 0 0 0 0 0 1.7509 2.3989 0.0016 C 0 0 0 0 0 0 0.9710 1.8639 1.1431 N 0 3 0 0 0 0 -0.0149 1.9244 0.9352 H 0 0 0 0 0 0 1.2229 0.9000 1.3001 H 0 0 0 0 0 0 1.1740 2.4037 1.9716 H 0 0 0 0 0 0 1.4318 1.5915 -1.2496 C 0 0 0 0 0 0 0.0544 1.7259 -1.5645 O 0 0 0 0 0 0 -0.1612 1.1585 -2.3176 H 0 0 0 0 0 0 2.2876 2.0905 -2.4118 C 0 0 0 0 0 0 2.0460 1.2966 -3.5662 O 0 0 0 0 0 0 1.5772 1.8238 -4.2275 H 0 0 0 0 0 0 4.3435 2.0264 -4.4407 N 0 3 0 0 0 0 3.5139 2.4818 -4.7927 H 0 0 0 0 0 0 5.1123 2.1926 -5.0726 H 0 0 0 0 0 0 4.1768 1.0345 -4.3669 H 0 0 0 0 0 0 3.7640 2.0075 -2.0293 C 0 0 0 0 0 0 4.0066 2.7583 -0.8222 O 0 0 0 0 0 0 5.9941 -0.2114 3.9797 C 0 0 0 0 0 0 6.5185 -0.3421 5.3585 N 0 3 0 0 0 0 5.9717 0.2322 5.9823 H 0 0 0 0 0 0 6.4597 -1.3064 5.6510 H 0 0 0 0 0 0 7.4813 -0.0419 5.3821 H 0 0 0 0 0 0 6.0674 1.2434 3.5300 C 0 0 0 0 0 0 5.5290 1.3933 2.1140 C 0 0 0 0 0 0 5.6279 2.7985 1.7457 N 0 3 0 0 0 0 5.4274 2.9035 0.7627 H 0 0 0 0 0 0 4.9637 3.3352 2.2841 H 0 0 0 0 0 0 6.5611 3.1308 1.9360 H 0 0 0 0 0 0 4.0796 0.9164 2.0584 C 0 0 0 0 0 0 3.5868 1.0350 0.7095 O 0 0 0 0 0 0 3.9693 -0.5448 2.5154 C 0 0 0 0 0 0 2.5818 -0.9300 2.5511 O 0 0 0 0 0 0 4.5627 -0.7407 3.9083 C 0 0 0 0 0 0 4.5522 -2.1233 4.2383 O 0 0 0 0 0 0 4.9592 -2.6295 3.5217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -175.27557683 > <CHROM.1> -63.32194395,116.08581218,-89.70721516,-133.52855545,61.32228421,-110.99718756 -92.17999889,177.28292428,178.74609411,179.20162819,-63.98194782,-48.97176194 76.70304030,-116.50579172,179.33230528,-175.61163310,110.70803011,59.56829212 170.39475361,-77.05450737,109.60710660,-70.98410577,0.87487486,-0.44764954 1.28209053,2.72629515,0.26869966,2.10535394 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -9.22789 > <SCORE.INTER> -15.8966 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.27163 > <SCORE.INTER.REPUL> 1.99478 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -22.347 > <SCORE.INTER.norm> -0.37849 > <SCORE.INTRA> 6.32791 > <SCORE.INTRA.DIHEDRAL> 25.8197 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -2.62673 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.13231 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.68739 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.150665 > <SCORE.RESTR> 0.521043 > <SCORE.RESTR.CAVITY> 0.521043 > <SCORE.RESTR.norm> 0.0124058 > <SCORE.SYSTEM> -0.180279 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.241549 > <SCORE.SYSTEM.VDW> -0.301054 > <SCORE.SYSTEM.norm> -0.00429237 > <SCORE.heavy> 42 > <SCORE.norm> -0.219712 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -1.2406 0.6039 -0.0894 O 0 0 0 0 0 0 -0.7417 0.9313 0.6711 H 0 0 0 0 0 0 -1.5155 -0.7876 0.0851 C 0 0 0 0 0 0 -0.2699 -1.6058 0.4224 C 0 0 0 0 0 0 0.9121 -0.8868 0.0828 O 0 0 0 0 0 0 -0.0842 -1.8976 1.9029 C 0 0 0 0 0 0 -1.0652 -2.8703 2.2704 O 0 0 0 0 0 0 1.3576 -2.3689 1.8728 C 0 0 0 0 0 0 1.4967 -3.6421 1.2334 O 0 0 0 0 0 0 1.2876 -3.5555 0.2931 H 0 0 0 0 0 0 1.9495 -1.2658 0.9876 C 0 0 0 0 0 0 -2.2670 -2.3725 2.7854 C 0 0 0 0 0 0 -2.8608 -3.3956 3.7632 C 0 0 0 0 0 0 -2.9716 -4.7247 3.1063 N 0 3 0 0 0 0 -3.8627 -4.7954 2.6387 H 0 0 0 0 0 0 -2.2285 -4.8298 2.4313 H 0 0 0 0 0 0 -2.8983 -5.4512 3.8032 H 0 0 0 0 0 0 -4.2128 -2.9153 4.3006 C 0 0 0 0 0 0 -4.0138 -1.8193 5.1836 O 0 0 0 0 0 0 -3.8654 -1.0139 4.6695 H 0 0 0 0 0 0 -5.1430 -2.4932 3.1592 C 0 0 0 0 0 0 -5.5359 -3.6276 2.3970 O 0 0 0 0 0 0 -6.1994 -4.1319 2.8879 H 0 0 0 0 0 0 -4.4303 -1.4848 2.2624 C 0 0 0 0 0 0 -3.2057 -2.0582 1.7650 O 0 0 0 0 0 0 -5.2632 -1.0508 1.0691 C 0 0 0 0 0 0 -4.4220 -0.5296 -0.0313 N 0 3 0 0 0 0 -3.7675 -1.2408 -0.3200 H 0 0 0 0 0 0 -5.0088 -0.2766 -0.8121 H 0 0 0 0 0 0 -3.9172 0.2834 0.2882 H 0 0 0 0 0 0 1.5095 3.4225 2.2372 C 0 0 0 0 0 0 4.3289 1.8502 4.0555 C 0 0 0 0 0 0 3.9409 2.1368 5.5041 C 0 0 0 0 0 0 4.6607 1.2193 6.4193 N 0 3 0 0 0 0 4.3349 0.2750 6.2741 H 0 0 0 0 0 0 5.6506 1.2658 6.2319 H 0 0 0 0 0 0 4.4861 1.4923 7.3753 H 0 0 0 0 0 0 2.4399 1.9596 5.6902 C 0 0 0 0 0 0 2.0811 2.3037 7.0196 O 0 0 0 0 0 0 1.1231 2.2239 7.1262 H 0 0 0 0 0 0 1.6935 2.8485 4.6978 C 0 0 0 0 0 0 0.2926 2.6374 4.8179 O 0 0 0 0 0 0 -0.0147 2.9885 5.6648 H 0 0 0 0 0 0 0.8694 4.6022 2.8630 N 0 3 0 0 0 0 0.3989 5.1455 2.1539 H 0 0 0 0 0 0 0.1990 4.2950 3.5516 H 0 0 0 0 0 0 1.5740 5.1695 3.3089 H 0 0 0 0 0 0 2.1445 2.5157 3.2769 C 0 0 0 0 0 0 3.5743 2.6653 3.1626 O 0 0 0 0 0 0 5.3100 0.7285 -0.2991 C 0 0 0 0 0 0 5.7096 0.3181 -1.6648 N 0 3 0 0 0 0 6.4866 0.8834 -1.9722 H 0 0 0 0 0 0 5.9828 -0.6537 -1.6578 H 0 0 0 0 0 0 4.9319 0.4439 -2.2950 H 0 0 0 0 0 0 6.3285 0.2224 0.7161 C 0 0 0 0 0 0 5.9291 0.6354 2.1258 C 0 0 0 0 0 0 6.9385 0.1251 3.0428 N 0 3 0 0 0 0 7.1105 -0.8491 2.8454 H 0 0 0 0 0 0 7.7939 0.6484 2.9269 H 0 0 0 0 0 0 6.6106 0.2232 3.9916 H 0 0 0 0 0 0 4.5520 0.0671 2.4607 C 0 0 0 0 0 0 4.1693 0.4858 3.7853 O 0 0 0 0 0 0 3.5030 0.5504 1.4497 C 0 0 0 0 0 0 2.2412 -0.0846 1.7312 O 0 0 0 0 0 0 3.9085 0.2093 0.0179 C 0 0 0 0 0 0 2.9752 0.7818 -0.8886 O 0 0 0 0 0 0 3.0204 1.7463 -0.8324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -56.72191276 > <CHROM.1> -51.22320673,-18.01474517,-93.60950841,-150.51059092,67.08449547,-108.92661052 -88.62493437,78.77317995,75.51726796,-157.54029418,58.50922478,13.62461824 -175.76842560,-177.68478684,-67.00849572,177.80177545,69.13193124,-74.30838838 -48.89729009,48.27754143,-95.15181934,-57.24424476,0.83970274,-0.20855320 2.39708966,-2.91027729,0.35680688,1.04653735 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -8.61271 > <SCORE.INTER> -29.5109 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.02211 > <SCORE.INTER.REPUL> 0.7929 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -27.4003 > <SCORE.INTER.norm> -0.702641 > <SCORE.INTRA> 20.9378 > <SCORE.INTRA.DIHEDRAL> 14.3614 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.904561 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 10.6816 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.498519 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0395929 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.187005 > <SCORE.SYSTEM.VDW> -0.133096 > <SCORE.SYSTEM.norm> -0.000942687 > <SCORE.heavy> 42 > <SCORE.norm> -0.205064 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.6631 0.4093 1.8400 O 0 0 0 0 0 0 -5.2820 1.1254 1.6436 H 0 0 0 0 0 0 -5.3096 -0.8484 1.6343 C 0 0 0 0 0 0 -4.3588 -2.0378 1.7614 C 0 0 0 0 0 0 -3.3014 -1.9410 0.8116 O 0 0 0 0 0 0 -3.6241 -2.1235 3.0897 C 0 0 0 0 0 0 -4.5767 -2.5256 4.0768 O 0 0 0 0 0 0 -2.5690 -3.1462 2.7117 C 0 0 0 0 0 0 -3.1253 -4.4514 2.5216 O 0 0 0 0 0 0 -3.6769 -4.4545 1.7271 H 0 0 0 0 0 0 -2.1370 -2.5548 1.3647 C 0 0 0 0 0 0 -4.9007 -3.8862 4.1054 C 0 0 0 0 0 0 -6.4185 -4.0485 3.9466 C 0 0 0 0 0 0 -7.1287 -3.2211 4.9573 N 0 3 0 0 0 0 -8.0562 -3.0056 4.6237 H 0 0 0 0 0 0 -7.1940 -3.7322 5.8252 H 0 0 0 0 0 0 -6.6177 -2.3641 5.1091 H 0 0 0 0 0 0 -6.8218 -5.5237 4.0382 C 0 0 0 0 0 0 -6.3789 -6.2130 2.8766 O 0 0 0 0 0 0 -6.8033 -5.8335 2.0951 H 0 0 0 0 0 0 -6.2259 -6.1834 5.2857 C 0 0 0 0 0 0 -6.8322 -5.6579 6.4597 O 0 0 0 0 0 0 -6.5054 -6.1372 7.2336 H 0 0 0 0 0 0 -4.7197 -5.9413 5.3244 C 0 0 0 0 0 0 -4.4549 -4.5253 5.2946 O 0 0 0 0 0 0 -4.0520 -6.5169 6.5609 C 0 0 0 0 0 0 -2.9735 -5.6384 7.0659 N 0 3 0 0 0 0 -3.2992 -4.6839 7.0863 H 0 0 0 0 0 0 -2.7154 -5.9250 7.9982 H 0 0 0 0 0 0 -2.1715 -5.7079 6.4578 H 0 0 0 0 0 0 2.7105 2.3469 -2.9824 C 0 0 0 0 0 0 0.5887 1.6930 -0.0163 C 0 0 0 0 0 0 -0.6851 2.4449 -0.3945 C 0 0 0 0 0 0 -1.8289 1.9541 0.4107 N 0 3 0 0 0 0 -1.6465 2.1182 1.3898 H 0 0 0 0 0 0 -2.6670 2.4445 0.1382 H 0 0 0 0 0 0 -1.9518 0.9647 0.2525 H 0 0 0 0 0 0 -0.9896 2.2506 -1.8739 C 0 0 0 0 0 0 -2.1306 3.0163 -2.2296 O 0 0 0 0 0 0 -1.8896 3.9519 -2.2761 H 0 0 0 0 0 0 0.2152 2.6859 -2.7050 C 0 0 0 0 0 0 -0.0347 2.4430 -4.0834 O 0 0 0 0 0 0 0.3531 3.1543 -4.6114 H 0 0 0 0 0 0 2.8048 1.7422 -4.3309 N 0 3 0 0 0 0 3.1617 0.8010 -4.2535 H 0 0 0 0 0 0 1.8892 1.7212 -4.7545 H 0 0 0 0 0 0 3.4276 2.2920 -4.9028 H 0 0 0 0 0 0 1.4499 1.9045 -2.2600 C 0 0 0 0 0 0 1.6744 2.0938 -0.8481 O 0 0 0 0 0 0 2.2724 -2.8967 1.9396 C 0 0 0 0 0 0 2.8715 -3.7045 3.0267 N 0 3 0 0 0 0 3.8734 -3.7324 2.9122 H 0 0 0 0 0 0 2.6464 -3.2884 3.9184 H 0 0 0 0 0 0 2.5026 -4.6428 2.9911 H 0 0 0 0 0 0 3.0127 -1.5706 1.8073 C 0 0 0 0 0 0 2.4058 -0.7280 0.6941 C 0 0 0 0 0 0 3.1553 0.5181 0.6188 N 0 3 0 0 0 0 2.8287 1.0600 -0.1669 H 0 0 0 0 0 0 3.0206 1.0439 1.4698 H 0 0 0 0 0 0 4.1361 0.3135 0.5019 H 0 0 0 0 0 0 0.9325 -0.4602 0.9925 C 0 0 0 0 0 0 0.3587 0.3135 -0.0791 O 0 0 0 0 0 0 0.1590 -1.7776 1.1419 C 0 0 0 0 0 0 -1.1998 -1.4921 1.5250 O 0 0 0 0 0 0 0.7846 -2.6750 2.2068 C 0 0 0 0 0 0 0.1148 -3.9286 2.2239 O 0 0 0 0 0 0 0.4844 -4.4828 2.9251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 59.69941913 > <CHROM.1> 173.20486177,-59.41360648,78.51745870,-123.84042237,68.80140066,-137.32975963 155.59141787,-61.56889442,174.96989042,-142.34720064,45.90873140,-80.24171055 -81.00845307,-138.43403315,61.17263955,74.42596422,143.19602015,-48.93137551 174.81978501,-81.87682816,163.98160792,60.34313409,-1.82155728,-1.66856422 1.68057114,2.18600430,-0.07625565,2.41245273 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -8.35781 > <SCORE.INTER> -23.8693 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.93368 > <SCORE.INTER.REPUL> 1.28916 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.5406 > <SCORE.INTER.norm> -0.568317 > <SCORE.INTRA> 13.779 > <SCORE.INTRA.DIHEDRAL> 16.2315 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.551514 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.037579 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.35051 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.328071 > <SCORE.RESTR> 1.69025 > <SCORE.RESTR.CAVITY> 1.69025 > <SCORE.RESTR.norm> 0.0402441 > <SCORE.SYSTEM> 0.0422759 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136536 > <SCORE.SYSTEM.POLAR> -0.00678703 > <SCORE.SYSTEM.VDW> -0.00291603 > <SCORE.SYSTEM.norm> 0.00100657 > <SCORE.heavy> 42 > <SCORE.norm> -0.198995 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 5.8654 2.8440 0.4907 O 0 0 0 0 0 0 5.3727 3.3019 -0.2036 H 0 0 0 0 0 0 5.6419 3.4965 1.7423 C 0 0 0 0 0 0 4.2331 3.2733 2.2902 C 0 0 0 0 0 0 3.3592 2.8170 1.2618 O 0 0 0 0 0 0 4.1275 2.1821 3.3436 C 0 0 0 0 0 0 4.7270 2.6865 4.5392 O 0 0 0 0 0 0 2.6197 2.0147 3.3614 C 0 0 0 0 0 0 1.9576 3.1430 3.9425 O 0 0 0 0 0 0 2.1310 3.9297 3.4073 H 0 0 0 0 0 0 2.3673 1.9750 1.8496 C 0 0 0 0 0 0 5.0475 1.7391 5.5175 C 0 0 0 0 0 0 5.5122 2.4621 6.7890 C 0 0 0 0 0 0 6.6086 3.4122 6.4640 N 0 3 0 0 0 0 7.2410 3.4765 7.2475 H 0 0 0 0 0 0 7.1107 3.0824 5.6529 H 0 0 0 0 0 0 6.2181 4.3227 6.2708 H 0 0 0 0 0 0 5.9351 1.4563 7.8646 C 0 0 0 0 0 0 4.7877 0.7860 8.3694 O 0 0 0 0 0 0 4.3637 0.2905 7.6555 H 0 0 0 0 0 0 6.9243 0.4300 7.3035 C 0 0 0 0 0 0 8.1668 1.0537 7.0048 O 0 0 0 0 0 0 8.0915 1.5403 6.1722 H 0 0 0 0 0 0 6.3445 -0.2058 6.0432 C 0 0 0 0 0 0 6.0391 0.8199 5.0786 O 0 0 0 0 0 0 7.2854 -1.2010 5.3871 C 0 0 0 0 0 0 6.6735 -1.8407 4.2013 N 0 3 0 0 0 0 6.3698 -2.7723 4.4409 H 0 0 0 0 0 0 5.8798 -1.2966 3.8979 H 0 0 0 0 0 0 7.3534 -1.8887 3.4574 H 0 0 0 0 0 0 -4.3352 -0.2013 0.0827 C 0 0 0 0 0 0 -0.7011 0.0739 -0.5844 C 0 0 0 0 0 0 -0.6186 1.4726 -1.1910 C 0 0 0 0 0 0 0.7703 1.9847 -1.1127 N 0 3 0 0 0 0 1.2763 1.7142 -1.9432 H 0 0 0 0 0 0 0.7543 2.9907 -1.0417 H 0 0 0 0 0 0 1.2264 1.5974 -0.2997 H 0 0 0 0 0 0 -1.5489 2.4224 -0.4484 C 0 0 0 0 0 0 -1.5216 3.6982 -1.0697 O 0 0 0 0 0 0 -1.9853 4.3384 -0.5123 H 0 0 0 0 0 0 -2.9692 1.8615 -0.4625 C 0 0 0 0 0 0 -3.8309 2.7075 0.2880 O 0 0 0 0 0 0 -3.7185 2.5268 1.2313 H 0 0 0 0 0 0 -4.2511 -1.6516 0.3700 N 0 3 0 0 0 0 -5.1338 -2.0899 0.1505 H 0 0 0 0 0 0 -3.5217 -2.0638 -0.1922 H 0 0 0 0 0 0 -4.0414 -1.7889 1.3469 H 0 0 0 0 0 0 -2.9688 0.4591 0.1431 C 0 0 0 0 0 0 -2.0487 -0.3899 -0.5726 O 0 0 0 0 0 0 2.2209 -2.7500 2.8123 C 0 0 0 0 0 0 3.2180 -3.8095 3.0892 N 0 3 0 0 0 0 3.9424 -3.7813 2.3877 H 0 0 0 0 0 0 3.6258 -3.6581 4.0001 H 0 0 0 0 0 0 2.7653 -4.7109 3.0693 H 0 0 0 0 0 0 1.1814 -3.2592 1.8202 C 0 0 0 0 0 0 0.1505 -2.1790 1.5242 C 0 0 0 0 0 0 -0.8097 -2.7266 0.5763 N 0 3 0 0 0 0 -1.4813 -2.0156 0.3292 H 0 0 0 0 0 0 -0.3249 -3.0350 -0.2537 H 0 0 0 0 0 0 -1.2876 -3.5092 0.9967 H 0 0 0 0 0 0 0.8433 -0.9468 0.9470 C 0 0 0 0 0 0 -0.1352 0.0807 0.6961 O 0 0 0 0 0 0 1.9052 -0.4139 1.9190 C 0 0 0 0 0 0 2.6097 0.6808 1.3025 O 0 0 0 0 0 0 2.9175 -1.4954 2.2881 C 0 0 0 0 0 0 3.8041 -0.9963 3.2808 O 0 0 0 0 0 0 3.3742 -1.0343 4.1463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -63.68731971 > <CHROM.1> 71.61733862,-17.48743842,-163.99136084,-172.95219836,62.70480217,168.76416225 -147.73113699,62.14302341,-77.73111385,177.63915320,-102.65651203,166.47929561 -169.22438894,-129.50754201,89.54675933,-170.07183567,-79.48061885,85.63212075 -177.37499759,-91.01556004,110.33015968,-42.69587680,2.34552662,0.67216391 2.57886685,-0.06444793,-0.62682731,-0.21465243 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -8.01467 > <SCORE.INTER> -17.3393 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.70528 > <SCORE.INTER.REPUL> 0.646506 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -18.9738 > <SCORE.INTER.norm> -0.41284 > <SCORE.INTRA> 9.37494 > <SCORE.INTRA.DIHEDRAL> 16.5959 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.658439 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0512163 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.05959 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.223213 > <SCORE.RESTR> 0.049046 > <SCORE.RESTR.CAVITY> 0.049046 > <SCORE.RESTR.norm> 0.00116776 > <SCORE.SYSTEM> -0.0993883 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.200465 > <SCORE.SYSTEM.VDW> -0.199621 > <SCORE.SYSTEM.norm> -0.00236639 > <SCORE.heavy> 42 > <SCORE.norm> -0.190826 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.4157 -2.1018 -0.5907 O 0 0 0 0 0 0 -4.4453 -2.9510 -1.0514 H 0 0 0 0 0 0 -4.1267 -2.3201 0.7917 C 0 0 0 0 0 0 -2.8327 -3.1010 1.0165 C 0 0 0 0 0 0 -1.7767 -2.5642 0.2251 O 0 0 0 0 0 0 -2.2807 -3.0206 2.4308 C 0 0 0 0 0 0 -3.1339 -3.8075 3.2651 O 0 0 0 0 0 0 -0.8903 -3.5711 2.1744 C 0 0 0 0 0 0 -0.9102 -4.9704 1.8733 O 0 0 0 0 0 0 -0.0528 -5.3600 2.0937 H 0 0 0 0 0 0 -0.5440 -2.7651 0.9169 C 0 0 0 0 0 0 -4.4709 -3.4023 3.3395 C 0 0 0 0 0 0 -4.5927 -2.2396 4.3338 C 0 0 0 0 0 0 -3.9864 -2.6175 5.6376 N 0 3 0 0 0 0 -3.8358 -1.7877 6.1915 H 0 0 0 0 0 0 -4.6083 -3.2419 6.1299 H 0 0 0 0 0 0 -3.1038 -3.0798 5.4765 H 0 0 0 0 0 0 -6.0545 -1.8090 4.4929 C 0 0 0 0 0 0 -6.4940 -1.1629 3.3055 O 0 0 0 0 0 0 -6.4329 -1.7783 2.5621 H 0 0 0 0 0 0 -6.9562 -3.0117 4.7875 C 0 0 0 0 0 0 -6.6790 -3.5317 6.0817 O 0 0 0 0 0 0 -7.0322 -2.9314 6.7528 H 0 0 0 0 0 0 -6.7317 -4.0920 3.7333 C 0 0 0 0 0 0 -5.3401 -4.4648 3.7092 O 0 0 0 0 0 0 -7.5491 -5.3479 3.9789 C 0 0 0 0 0 0 -7.0335 -6.1269 5.1266 N 0 3 0 0 0 0 -6.1366 -6.5227 4.8886 H 0 0 0 0 0 0 -6.9311 -5.5200 5.9260 H 0 0 0 0 0 0 -7.6812 -6.8684 5.3472 H 0 0 0 0 0 0 -0.6584 3.4904 1.5006 C 0 0 0 0 0 0 -0.1309 0.6154 -0.7761 C 0 0 0 0 0 0 -0.3539 1.2725 -2.1361 C 0 0 0 0 0 0 0.2485 0.4469 -3.2099 N 0 3 0 0 0 0 0.3459 1.0023 -4.0471 H 0 0 0 0 0 0 1.1565 0.1218 -2.9148 H 0 0 0 0 0 0 -0.3473 -0.3456 -3.3992 H 0 0 0 0 0 0 0.2712 2.6610 -2.1568 C 0 0 0 0 0 0 -0.0096 3.2910 -3.3973 O 0 0 0 0 0 0 -0.9668 3.3791 -3.5050 H 0 0 0 0 0 0 -0.2919 3.4921 -1.0061 C 0 0 0 0 0 0 0.3375 4.7666 -0.9766 O 0 0 0 0 0 0 0.1308 5.2470 -1.7900 H 0 0 0 0 0 0 -1.0285 4.8820 1.1551 N 0 3 0 0 0 0 -0.2640 5.3214 0.6634 H 0 0 0 0 0 0 -1.8478 4.8755 0.5662 H 0 0 0 0 0 0 -1.2252 5.3968 1.9997 H 0 0 0 0 0 0 -0.0460 2.7655 0.3148 C 0 0 0 0 0 0 -0.6264 1.4461 0.2705 O 0 0 0 0 0 0 3.3647 -1.1831 2.7369 C 0 0 0 0 0 0 3.8346 -1.3571 4.1306 N 0 3 0 0 0 0 4.8359 -1.2388 4.1653 H 0 0 0 0 0 0 3.3939 -0.6687 4.7227 H 0 0 0 0 0 0 3.5937 -2.2820 4.4538 H 0 0 0 0 0 0 3.6480 0.2386 2.2652 C 0 0 0 0 0 0 3.1678 0.4328 0.8338 C 0 0 0 0 0 0 3.4677 1.8036 0.4449 N 0 3 0 0 0 0 3.0383 2.4403 1.0990 H 0 0 0 0 0 0 4.4675 1.9428 0.4462 H 0 0 0 0 0 0 3.1055 1.9771 -0.4804 H 0 0 0 0 0 0 1.6682 0.1585 0.7494 C 0 0 0 0 0 0 1.2272 0.3168 -0.6133 O 0 0 0 0 0 0 1.3471 -1.2643 1.2276 C 0 0 0 0 0 0 -0.0806 -1.4545 1.2345 O 0 0 0 0 0 0 1.8760 -1.5122 2.6381 C 0 0 0 0 0 0 1.6676 -2.8734 2.9905 O 0 0 0 0 0 0 2.1963 -3.4411 2.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -178.86109060 > <CHROM.1> 56.14616388,47.32495964,-61.13002516,-80.66999009,-155.45047040,-146.25687130 164.28603173,60.95554326,73.25491160,-72.30535325,-68.76775243,-15.04511934 -46.80664507,158.23815016,-163.05914885,60.78779559,63.32388152,-63.36678941 -56.36880873,-155.99747026,146.30015024,-57.40040564,-1.53402610,-1.03411491 1.64164815,2.33164879,-0.00625032,2.49093461 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -7.95413 > <SCORE.INTER> -15.1643 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -3.2198 > <SCORE.INTER.REPUL> 0.995015 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.5921 > <SCORE.INTER.norm> -0.361056 > <SCORE.INTRA> 7.38168 > <SCORE.INTRA.DIHEDRAL> 4.29012 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.172546 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 5.82328 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.175754 > <SCORE.RESTR> 0.0338289 > <SCORE.RESTR.CAVITY> 0.0338289 > <SCORE.RESTR.norm> 0.00080545 > <SCORE.SYSTEM> -0.205305 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.142264 > <SCORE.SYSTEM.VDW> -0.276437 > <SCORE.SYSTEM.norm> -0.00488821 > <SCORE.heavy> 42 > <SCORE.norm> -0.189384 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -0.5036 -5.1241 1.9863 O 0 0 0 0 0 0 0.1984 -4.5464 1.6580 H 0 0 0 0 0 0 -1.7357 -4.7877 1.3453 C 0 0 0 0 0 0 -2.0294 -3.2883 1.3630 C 0 0 0 0 0 0 -0.8415 -2.5455 1.6207 O 0 0 0 0 0 0 -2.5120 -2.7207 0.0377 C 0 0 0 0 0 0 -3.8505 -3.1820 -0.1598 O 0 0 0 0 0 0 -2.3430 -1.2430 0.3369 C 0 0 0 0 0 0 -3.2941 -0.7741 1.2985 O 0 0 0 0 0 0 -4.1868 -0.8537 0.9347 H 0 0 0 0 0 0 -0.9415 -1.2851 0.9574 C 0 0 0 0 0 0 -4.5504 -3.5600 0.9911 C 0 0 0 0 0 0 -5.9373 -4.0818 0.5914 C 0 0 0 0 0 0 -6.6347 -3.0794 -0.2566 N 0 3 0 0 0 0 -6.4400 -2.1521 0.0899 H 0 0 0 0 0 0 -6.3083 -3.1580 -1.2085 H 0 0 0 0 0 0 -7.6294 -3.2480 -0.2270 H 0 0 0 0 0 0 -6.7610 -4.4458 1.8310 C 0 0 0 0 0 0 -6.2240 -5.6152 2.4348 O 0 0 0 0 0 0 -5.2809 -5.4864 2.6046 H 0 0 0 0 0 0 -6.7672 -3.2995 2.8469 C 0 0 0 0 0 0 -7.5045 -2.1942 2.3401 O 0 0 0 0 0 0 -8.4331 -2.4453 2.2388 H 0 0 0 0 0 0 -5.3332 -2.8740 3.1494 C 0 0 0 0 0 0 -4.6708 -2.4965 1.9268 O 0 0 0 0 0 0 -5.2462 -1.7017 4.1108 C 0 0 0 0 0 0 -5.4988 -0.4111 3.4323 N 0 3 0 0 0 0 -4.7329 -0.2029 2.8097 H 0 0 0 0 0 0 -6.3551 -0.4718 2.9022 H 0 0 0 0 0 0 -5.5807 0.3205 4.1222 H 0 0 0 0 0 0 -2.8765 1.6546 -1.4079 C 0 0 0 0 0 0 0.6516 0.5347 -1.5681 C 0 0 0 0 0 0 1.0769 1.0956 -2.9229 C 0 0 0 0 0 0 2.5549 1.1771 -3.0035 N 0 3 0 0 0 0 2.9247 1.4753 -2.1129 H 0 0 0 0 0 0 2.9295 0.2700 -3.2362 H 0 0 0 0 0 0 2.8168 1.8421 -3.7163 H 0 0 0 0 0 0 0.4835 2.4833 -3.1260 C 0 0 0 0 0 0 0.8216 2.9610 -4.4191 O 0 0 0 0 0 0 0.4234 3.8319 -4.5556 H 0 0 0 0 0 0 -1.0341 2.4179 -2.9703 C 0 0 0 0 0 0 -1.5894 3.7213 -3.0898 O 0 0 0 0 0 0 -2.5242 3.6528 -3.3273 H 0 0 0 0 0 0 -3.5275 2.9207 -1.0005 N 0 3 0 0 0 0 -3.2252 3.6661 -1.6107 H 0 0 0 0 0 0 -4.5293 2.8192 -1.0642 H 0 0 0 0 0 0 -3.2711 3.1396 -0.0499 H 0 0 0 0 0 0 -1.3809 1.8339 -1.6021 C 0 0 0 0 0 0 -0.7683 0.5377 -1.4464 O 0 0 0 0 0 0 3.0588 -1.3710 2.2723 C 0 0 0 0 0 0 3.3013 -2.1197 3.5269 N 0 3 0 0 0 0 3.9195 -2.8951 3.3418 H 0 0 0 0 0 0 3.7251 -1.5069 4.2079 H 0 0 0 0 0 0 2.4248 -2.4666 3.8863 H 0 0 0 0 0 0 3.0989 0.1285 2.5443 C 0 0 0 0 0 0 2.8488 0.9113 1.2629 C 0 0 0 0 0 0 2.9015 2.3294 1.5892 N 0 3 0 0 0 0 3.8120 2.5556 1.9599 H 0 0 0 0 0 0 2.7326 2.8731 0.7557 H 0 0 0 0 0 0 2.1957 2.5420 2.2778 H 0 0 0 0 0 0 1.4864 0.5358 0.6848 C 0 0 0 0 0 0 1.2696 1.2596 -0.5421 O 0 0 0 0 0 0 1.4091 -0.9721 0.4082 C 0 0 0 0 0 0 0.0809 -1.3081 -0.0362 O 0 0 0 0 0 0 1.7216 -1.7865 1.6611 C 0 0 0 0 0 0 1.7609 -3.1685 1.3310 O 0 0 0 0 0 0 2.4927 -3.3341 0.7207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.39043275 > <CHROM.1> -48.63104816,18.60666528,22.63876260,-177.59282345,-63.96765728,-82.25422826 -38.73866965,53.67047156,64.85397600,-79.49901822,-69.07698547,-81.87785185 48.44715514,-152.40412792,-38.95162364,178.43584194,158.59654088,-138.02309575 60.32109397,140.35070294,-72.68521602,-57.73397958,-1.58582473,-0.99907614 0.48128356,-2.47297946,-0.11407611,-0.71930919 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -7.59868 > <SCORE.INTER> -25.1659 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.81527 > <SCORE.INTER.REPUL> 1.66639 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -31.5259 > <SCORE.INTER.norm> -0.599187 > <SCORE.INTRA> 17.5381 > <SCORE.INTRA.DIHEDRAL> 9.6889 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.14025 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 16.5705 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.417573 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0290912 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.148401 > <SCORE.SYSTEM.POLAR> -0.0100722 > <SCORE.SYSTEM.VDW> -0.0108637 > <SCORE.SYSTEM.norm> 0.000692647 > <SCORE.heavy> 42 > <SCORE.norm> -0.180921 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.2472 -3.5662 2.6194 O 0 0 0 0 0 0 3.7956 -3.9474 3.3182 H 0 0 0 0 0 0 2.1811 -2.8171 3.2063 C 0 0 0 0 0 0 1.5696 -1.7956 2.2485 C 0 0 0 0 0 0 2.2548 -0.5498 2.3362 O 0 0 0 0 0 0 1.6910 -2.1546 0.7761 C 0 0 0 0 0 0 0.7831 -3.2296 0.5247 O 0 0 0 0 0 0 1.3304 -0.8097 0.1736 C 0 0 0 0 0 0 -0.0532 -0.4899 0.3546 O 0 0 0 0 0 0 -0.2565 0.3356 -0.1066 H 0 0 0 0 0 0 2.2006 0.0888 1.0604 C 0 0 0 0 0 0 -0.4218 -3.2004 1.2351 C 0 0 0 0 0 0 -0.5296 -4.4630 2.1010 C 0 0 0 0 0 0 -0.3340 -5.6750 1.2625 N 0 3 0 0 0 0 -0.1938 -6.4770 1.8584 H 0 0 0 0 0 0 -1.1504 -5.8221 0.6875 H 0 0 0 0 0 0 0.4749 -5.5485 0.6723 H 0 0 0 0 0 0 -1.8675 -4.5004 2.8466 C 0 0 0 0 0 0 -1.8764 -3.5055 3.8619 O 0 0 0 0 0 0 -1.7137 -2.6388 3.4654 H 0 0 0 0 0 0 -3.0406 -4.2682 1.8894 C 0 0 0 0 0 0 -3.1849 -5.3743 1.0075 O 0 0 0 0 0 0 -3.8539 -5.1693 0.3398 H 0 0 0 0 0 0 -2.8043 -2.9910 1.0883 C 0 0 0 0 0 0 -1.5526 -3.0862 0.3811 O 0 0 0 0 0 0 -3.8969 -2.7108 0.0716 C 0 0 0 0 0 0 -3.5137 -1.6342 -0.8686 N 0 3 0 0 0 0 -2.8088 -1.9774 -1.5035 H 0 0 0 0 0 0 -4.3243 -1.3418 -1.3934 H 0 0 0 0 0 0 -3.1471 -0.8503 -0.3500 H 0 0 0 0 0 0 7.7692 3.6405 5.0645 C 0 0 0 0 0 0 6.4420 1.0996 2.7173 C 0 0 0 0 0 0 5.8332 0.0914 3.6888 C 0 0 0 0 0 0 4.8504 -0.7684 2.9870 N 0 3 0 0 0 0 5.1590 -1.7289 3.0204 H 0 0 0 0 0 0 3.9515 -0.6884 3.4375 H 0 0 0 0 0 0 4.7718 -0.4734 2.0249 H 0 0 0 0 0 0 5.1404 0.8182 4.8337 C 0 0 0 0 0 0 4.6466 -0.1283 5.7690 O 0 0 0 0 0 0 4.0611 -0.7523 5.3180 H 0 0 0 0 0 0 6.1304 1.7614 5.5136 C 0 0 0 0 0 0 5.4736 2.4948 6.5393 O 0 0 0 0 0 0 4.9295 3.1882 6.1417 H 0 0 0 0 0 0 8.9010 2.8687 5.6269 N 0 3 0 0 0 0 9.3462 2.3397 4.8912 H 0 0 0 0 0 0 9.5697 3.5034 6.0369 H 0 0 0 0 0 0 8.5584 2.2375 6.3348 H 0 0 0 0 0 0 6.7071 2.7261 4.4792 C 0 0 0 0 0 0 7.3200 1.9895 3.4015 O 0 0 0 0 0 0 4.5804 2.6089 -2.0370 C 0 0 0 0 0 0 4.5902 2.5053 -3.5143 N 0 3 0 0 0 0 3.6477 2.5916 -3.8638 H 0 0 0 0 0 0 5.1606 3.2436 -3.8997 H 0 0 0 0 0 0 4.9694 1.6109 -3.7863 H 0 0 0 0 0 0 5.9969 2.8364 -1.5213 C 0 0 0 0 0 0 6.0026 2.9426 -0.0027 C 0 0 0 0 0 0 7.3777 3.1599 0.4240 N 0 3 0 0 0 0 7.6422 4.1145 0.2331 H 0 0 0 0 0 0 7.4552 2.9805 1.4143 H 0 0 0 0 0 0 7.9884 2.5346 -0.0796 H 0 0 0 0 0 0 5.4390 1.6615 0.6076 C 0 0 0 0 0 0 5.4215 1.7812 2.0435 O 0 0 0 0 0 0 4.0146 1.3974 0.1001 C 0 0 0 0 0 0 3.5531 0.1322 0.6110 O 0 0 0 0 0 0 3.9645 1.3518 -1.4250 C 0 0 0 0 0 0 2.6141 1.2303 -1.8519 O 0 0 0 0 0 0 2.5873 1.1265 -2.8130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 57.28592226 > <CHROM.1> 159.64392704,-89.10348830,35.55495060,-119.60318381,-175.25542971,-132.29817735 167.04567056,57.24581784,-172.99454800,-168.45433609,72.12075445,59.31475475 62.10212856,-121.10038513,117.76625957,-56.12729354,-75.74399480,-165.67543119 75.55912963,-102.79417606,138.59795377,62.53826287,2.72739819,-0.45785843 1.71902906,-3.08877906,-0.63247605,-1.19743947 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -6.58898 > <SCORE.INTER> -19.9798 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.51046 > <SCORE.INTER.REPUL> 2.38073 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -24.1479 > <SCORE.INTER.norm> -0.475711 > <SCORE.INTRA> 13.0275 > <SCORE.INTRA.DIHEDRAL> 24.7083 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.1703 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.6523 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.310177 > <SCORE.RESTR> 0.320052 > <SCORE.RESTR.CAVITY> 0.320052 > <SCORE.RESTR.norm> 0.00762029 > <SCORE.SYSTEM> 0.0433614 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.171024 > <SCORE.SYSTEM.POLAR> -0.0132368 > <SCORE.SYSTEM.VDW> 0.00285449 > <SCORE.SYSTEM.norm> 0.00103242 > <SCORE.heavy> 42 > <SCORE.norm> -0.15688 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.3489 2.6898 0.1668 O 0 0 0 0 0 0 -3.4488 2.8857 -0.1264 H 0 0 0 0 0 0 -4.3330 1.5421 1.0180 C 0 0 0 0 0 0 -3.7863 0.2931 0.3282 C 0 0 0 0 0 0 -2.4313 0.4879 -0.0661 O 0 0 0 0 0 0 -3.7152 -0.9409 1.2136 C 0 0 0 0 0 0 -5.0549 -1.3967 1.4152 O 0 0 0 0 0 0 -2.8295 -1.8090 0.3398 C 0 0 0 0 0 0 -3.5040 -2.2513 -0.8428 O 0 0 0 0 0 0 -2.8632 -2.6426 -1.4526 H 0 0 0 0 0 0 -1.7596 -0.7711 -0.0192 C 0 0 0 0 0 0 -5.2338 -2.3750 2.3992 C 0 0 0 0 0 0 -6.6307 -2.9931 2.2502 C 0 0 0 0 0 0 -7.6638 -1.9240 2.2445 N 0 3 0 0 0 0 -7.5920 -1.3917 1.3904 H 0 0 0 0 0 0 -8.5808 -2.3416 2.3042 H 0 0 0 0 0 0 -7.5200 -1.3134 3.0351 H 0 0 0 0 0 0 -6.8905 -4.0254 3.3521 C 0 0 0 0 0 0 -6.0879 -5.1768 3.1269 O 0 0 0 0 0 0 -6.4178 -5.9099 3.6641 H 0 0 0 0 0 0 -6.5816 -3.4465 4.7362 C 0 0 0 0 0 0 -7.5274 -2.4393 5.0727 O 0 0 0 0 0 0 -8.4212 -2.7650 4.8980 H 0 0 0 0 0 0 -5.1723 -2.8610 4.7448 C 0 0 0 0 0 0 -5.0555 -1.8621 3.7130 O 0 0 0 0 0 0 -4.8002 -2.2144 6.0674 C 0 0 0 0 0 0 -4.9576 -3.1498 7.2032 N 0 3 0 0 0 0 -4.6755 -2.6926 8.0570 H 0 0 0 0 0 0 -5.9240 -3.4303 7.2762 H 0 0 0 0 0 0 -4.3811 -3.9636 7.0503 H 0 0 0 0 0 0 4.6073 3.2435 2.1556 C 0 0 0 0 0 0 1.3979 1.7773 1.0257 C 0 0 0 0 0 0 1.0074 2.7467 -0.0873 C 0 0 0 0 0 0 0.0105 2.1197 -0.9876 N 0 3 0 0 0 0 -0.3456 2.8121 -1.6300 H 0 0 0 0 0 0 0.4482 1.3736 -1.5064 H 0 0 0 0 0 0 -0.7504 1.7466 -0.4392 H 0 0 0 0 0 0 2.2369 3.1424 -0.8939 C 0 0 0 0 0 0 1.8743 4.1021 -1.8747 O 0 0 0 0 0 0 1.2119 3.7222 -2.4684 H 0 0 0 0 0 0 3.2968 3.7211 0.0408 C 0 0 0 0 0 0 4.4741 4.0290 -0.6944 O 0 0 0 0 0 0 4.7656 3.2448 -1.1792 H 0 0 0 0 0 0 4.8639 2.2614 3.2339 N 0 3 0 0 0 0 3.9851 1.9085 3.5838 H 0 0 0 0 0 0 5.4120 1.4970 2.8687 H 0 0 0 0 0 0 5.3686 2.7095 3.9833 H 0 0 0 0 0 0 3.6227 2.7040 1.1328 C 0 0 0 0 0 0 2.4224 2.3371 1.8430 O 0 0 0 0 0 0 1.5496 -3.5080 1.7046 C 0 0 0 0 0 0 1.3964 -4.6974 2.5736 N 0 3 0 0 0 0 2.2972 -5.1293 2.7145 H 0 0 0 0 0 0 1.0151 -4.4162 3.4649 H 0 0 0 0 0 0 0.7722 -5.3569 2.1341 H 0 0 0 0 0 0 2.7278 -2.6646 2.1786 C 0 0 0 0 0 0 2.8959 -1.4363 1.2952 C 0 0 0 0 0 0 4.0329 -0.6780 1.7976 N 0 3 0 0 0 0 4.8588 -1.2570 1.7774 H 0 0 0 0 0 0 4.1777 0.1355 1.2178 H 0 0 0 0 0 0 3.8497 -0.3865 2.7458 H 0 0 0 0 0 0 1.6220 -0.5953 1.3306 C 0 0 0 0 0 0 1.7790 0.5499 0.4703 O 0 0 0 0 0 0 0.4126 -1.4194 0.8677 C 0 0 0 0 0 0 -0.7847 -0.6318 1.0120 O 0 0 0 0 0 0 0.2565 -2.6943 1.6929 C 0 0 0 0 0 0 -0.7947 -3.4836 1.1523 O 0 0 0 0 0 0 -0.8821 -4.2995 1.6642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -176.22472682 > <CHROM.1> -59.92583532,62.11624132,-168.66238055,-166.09935496,168.49677554,-150.69448106 69.54068304,-164.65487724,47.90358163,55.43165749,178.33524633,177.61782655 -48.81944109,-154.48595609,171.29049517,-60.17413262,-54.20922468,-46.42834524 58.93044052,-132.57233659,141.55238942,56.69204206,-1.28646714,-0.56251414 1.65939329,2.57597552,0.03014403,2.55432494 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -6.3229 > <SCORE.INTER> -9.80502 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -3.93327 > <SCORE.INTER.REPUL> 2.46398 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.1518 > <SCORE.INTER.norm> -0.233453 > <SCORE.INTRA> 3.16764 > <SCORE.INTRA.DIHEDRAL> 1.55473 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.564497 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 0.470985 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.07542 > <SCORE.RESTR> 0.507833 > <SCORE.RESTR.CAVITY> 0.507833 > <SCORE.RESTR.norm> 0.0120913 > <SCORE.SYSTEM> -0.193357 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.203562 > <SCORE.SYSTEM.VDW> -0.295137 > <SCORE.SYSTEM.norm> -0.00460373 > <SCORE.heavy> 42 > <SCORE.norm> -0.150545 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -6.1392 -2.0607 2.0439 O 0 0 0 0 0 0 -6.7724 -1.4673 2.4698 H 0 0 0 0 0 0 -4.8825 -1.3948 1.9042 C 0 0 0 0 0 0 -3.8325 -2.2427 1.1878 C 0 0 0 0 0 0 -2.8472 -1.4144 0.5774 O 0 0 0 0 0 0 -3.0125 -3.1411 2.1000 C 0 0 0 0 0 0 -3.8665 -4.2044 2.5284 O 0 0 0 0 0 0 -1.9035 -3.5119 1.1333 C 0 0 0 0 0 0 -2.3629 -4.3784 0.0905 O 0 0 0 0 0 0 -2.5176 -5.2627 0.4506 H 0 0 0 0 0 0 -1.6049 -2.1180 0.5686 C 0 0 0 0 0 0 -4.7350 -3.9123 3.5855 C 0 0 0 0 0 0 -3.9170 -3.4557 4.8011 C 0 0 0 0 0 0 -2.8705 -4.4626 5.1194 N 0 3 0 0 0 0 -2.7807 -4.5493 6.1205 H 0 0 0 0 0 0 -3.1314 -5.3552 4.7268 H 0 0 0 0 0 0 -1.9891 -4.1670 4.7264 H 0 0 0 0 0 0 -4.8290 -3.1881 6.0028 C 0 0 0 0 0 0 -5.5956 -2.0142 5.7686 O 0 0 0 0 0 0 -5.0093 -1.2457 5.7442 H 0 0 0 0 0 0 -5.7670 -4.3716 6.2595 C 0 0 0 0 0 0 -5.0284 -5.4967 6.7185 O 0 0 0 0 0 0 -4.4793 -5.8374 5.9988 H 0 0 0 0 0 0 -6.5102 -4.7256 4.9745 C 0 0 0 0 0 0 -5.5616 -5.0166 3.9297 O 0 0 0 0 0 0 -7.4261 -5.9276 5.1239 C 0 0 0 0 0 0 -8.2952 -6.1103 3.9402 N 0 3 0 0 0 0 -7.7266 -6.3281 3.1359 H 0 0 0 0 0 0 -8.9401 -6.8673 4.1102 H 0 0 0 0 0 0 -8.8110 -5.2605 3.7680 H 0 0 0 0 0 0 0.9528 4.7921 0.9391 C 0 0 0 0 0 0 -0.2680 1.3377 0.3872 C 0 0 0 0 0 0 -1.0351 1.5027 -0.9225 C 0 0 0 0 0 0 -1.2205 0.1860 -1.5780 N 0 3 0 0 0 0 -0.3268 -0.2747 -1.6668 H 0 0 0 0 0 0 -1.8381 -0.3834 -1.0199 H 0 0 0 0 0 0 -1.6226 0.3200 -2.4941 H 0 0 0 0 0 0 -0.2767 2.4312 -1.8615 C 0 0 0 0 0 0 -1.0363 2.6379 -3.0426 O 0 0 0 0 0 0 -0.5359 3.1954 -3.6545 H 0 0 0 0 0 0 -0.0181 3.7643 -1.1631 C 0 0 0 0 0 0 0.7497 4.6120 -2.0077 O 0 0 0 0 0 0 0.2606 4.7818 -2.8244 H 0 0 0 0 0 0 0.9767 4.5249 2.3955 N 0 3 0 0 0 0 1.0897 3.5342 2.5541 H 0 0 0 0 0 0 1.7470 5.0230 2.8159 H 0 0 0 0 0 0 0.1102 4.8348 2.8081 H 0 0 0 0 0 0 0.7363 3.5175 0.1420 C 0 0 0 0 0 0 -0.0056 2.6073 0.9791 O 0 0 0 0 0 0 2.7097 -2.5935 2.2847 C 0 0 0 0 0 0 3.1956 -3.4255 3.4094 N 0 3 0 0 0 0 2.8980 -3.0175 4.2828 H 0 0 0 0 0 0 2.8162 -4.3573 3.3271 H 0 0 0 0 0 0 4.2031 -3.4695 3.3846 H 0 0 0 0 0 0 3.3745 -1.2221 2.3260 C 0 0 0 0 0 0 2.8825 -0.3545 1.1761 C 0 0 0 0 0 0 3.5532 0.9344 1.2713 N 0 3 0 0 0 0 3.3710 1.3424 2.1757 H 0 0 0 0 0 0 4.5475 0.8060 1.1539 H 0 0 0 0 0 0 3.2061 1.5478 0.5496 H 0 0 0 0 0 0 1.3673 -0.1878 1.2652 C 0 0 0 0 0 0 0.9063 0.6108 0.1579 O 0 0 0 0 0 0 0.6667 -1.5533 1.2362 C 0 0 0 0 0 0 -0.7488 -1.3673 1.4268 O 0 0 0 0 0 0 1.1877 -2.4719 2.3387 C 0 0 0 0 0 0 0.6046 -3.7605 2.1974 O 0 0 0 0 0 0 0.9321 -4.3417 2.8976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -60.38919772 > <CHROM.1> -177.72511284,155.39994550,-80.84948043,-58.05287000,-72.90081294,-158.31878324 -141.54980607,-66.50989952,-69.06066266,170.56077848,64.83452741,149.03422613 14.93692629,-149.83364568,-52.84577164,-177.46926028,60.83813239,65.12991792 -56.87028775,-152.54029452,135.85877216,58.00795197,-1.72431076,-1.35924644 1.94661927,2.24811280,0.02605855,2.52175119 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -4.84058 > <SCORE.INTER> -15.0972 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.29323 > <SCORE.INTER.REPUL> 1.80693 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.9349 > <SCORE.INTER.norm> -0.359457 > <SCORE.INTRA> 9.53977 > <SCORE.INTRA.DIHEDRAL> 7.32162 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.539361 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 4.04514 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.227137 > <SCORE.RESTR> 0.819638 > <SCORE.RESTR.CAVITY> 0.819638 > <SCORE.RESTR.norm> 0.0195152 > <SCORE.SYSTEM> -0.10278 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.136826 > <SCORE.SYSTEM.VDW> -0.171193 > <SCORE.SYSTEM.norm> -0.00244714 > <SCORE.heavy> 42 > <SCORE.norm> -0.115252 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.8776 -5.8050 2.0603 O 0 0 0 0 0 0 2.2263 -5.6516 1.1719 H 0 0 0 0 0 0 1.6010 -4.5505 2.6863 C 0 0 0 0 0 0 1.0885 -3.4941 1.7085 C 0 0 0 0 0 0 -0.3168 -3.6263 1.5154 O 0 0 0 0 0 0 1.2385 -2.0593 2.1886 C 0 0 0 0 0 0 2.6285 -1.7324 2.1222 O 0 0 0 0 0 0 0.3339 -1.3760 1.1804 C 0 0 0 0 0 0 0.8948 -1.3768 -0.1366 O 0 0 0 0 0 0 0.1829 -1.3463 -0.7906 H 0 0 0 0 0 0 -0.8613 -2.3342 1.2460 C 0 0 0 0 0 0 3.0149 -0.5439 2.7510 C 0 0 0 0 0 0 2.6118 0.6479 1.8722 C 0 0 0 0 0 0 3.1479 0.4721 0.4967 N 0 3 0 0 0 0 4.1281 0.2380 0.5452 H 0 0 0 0 0 0 2.6473 -0.2713 0.0326 H 0 0 0 0 0 0 3.0319 1.3305 -0.0215 H 0 0 0 0 0 0 3.0765 1.9677 2.4965 C 0 0 0 0 0 0 2.3032 2.2459 3.6563 O 0 0 0 0 0 0 2.5264 3.1258 3.9892 H 0 0 0 0 0 0 4.5608 1.9101 2.8703 C 0 0 0 0 0 0 5.3639 1.8613 1.6977 O 0 0 0 0 0 0 5.3545 2.7259 1.2642 H 0 0 0 0 0 0 4.8253 0.6801 3.7340 C 0 0 0 0 0 0 4.4084 -0.5060 3.0302 O 0 0 0 0 0 0 6.2877 0.5136 4.1077 C 0 0 0 0 0 0 7.1195 0.1550 2.9376 N 0 3 0 0 0 0 8.0825 0.3897 3.1249 H 0 0 0 0 0 0 7.0435 -0.8357 2.7621 H 0 0 0 0 0 0 6.7992 0.6660 2.1287 H 0 0 0 0 0 0 -7.5121 -5.4953 3.3368 C 0 0 0 0 0 0 -4.8485 -3.3804 4.8064 C 0 0 0 0 0 0 -4.1817 -4.3681 5.7607 C 0 0 0 0 0 0 -2.8204 -3.9001 6.1150 N 0 3 0 0 0 0 -2.6682 -2.9815 5.7253 H 0 0 0 0 0 0 -2.7297 -3.8587 7.1186 H 0 0 0 0 0 0 -2.1364 -4.5417 5.7416 H 0 0 0 0 0 0 -4.0896 -5.7431 5.1127 C 0 0 0 0 0 0 -3.5395 -6.6691 6.0371 O 0 0 0 0 0 0 -2.6679 -6.3615 6.3220 H 0 0 0 0 0 0 -5.4812 -6.1977 4.6786 C 0 0 0 0 0 0 -5.3947 -7.4498 4.0106 O 0 0 0 0 0 0 -6.2820 -7.8178 3.8996 H 0 0 0 0 0 0 -8.4189 -5.5209 4.5073 N 0 3 0 0 0 0 -9.3200 -5.8799 4.2271 H 0 0 0 0 0 0 -8.0276 -6.1152 5.2227 H 0 0 0 0 0 0 -8.5272 -4.5856 4.8688 H 0 0 0 0 0 0 -6.0884 -5.1551 3.7419 C 0 0 0 0 0 0 -6.1214 -3.8666 4.3887 O 0 0 0 0 0 0 -4.4285 0.3307 1.2908 C 0 0 0 0 0 0 -4.3654 1.7414 0.8445 N 0 3 0 0 0 0 -3.8065 1.8046 0.0070 H 0 0 0 0 0 0 -5.2982 2.0756 0.6523 H 0 0 0 0 0 0 -3.9492 2.3055 1.5700 H 0 0 0 0 0 0 -5.2615 0.2234 2.5631 C 0 0 0 0 0 0 -5.3332 -1.2220 3.0351 C 0 0 0 0 0 0 -6.1400 -1.2560 4.2467 N 0 3 0 0 0 0 -6.1452 -2.1927 4.6212 H 0 0 0 0 0 0 -5.7495 -0.6227 4.9290 H 0 0 0 0 0 0 -7.0842 -0.9753 4.0295 H 0 0 0 0 0 0 -3.9255 -1.7492 3.3031 C 0 0 0 0 0 0 -4.0003 -3.1259 3.7221 O 0 0 0 0 0 0 -3.0562 -1.6460 2.0423 C 0 0 0 0 0 0 -1.7104 -2.0521 2.3563 O 0 0 0 0 0 0 -3.0186 -0.2174 1.5052 C 0 0 0 0 0 0 -2.3084 -0.1920 0.2741 O 0 0 0 0 0 0 -1.3644 -0.0739 0.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -158.67072793 > <CHROM.1> 35.39233749,84.11315012,-168.57579221,-76.55110175,152.81294473,-128.39461688 -49.30582816,-173.45142449,72.33846365,-69.24411718,158.73510220,62.71931348 -171.75220889,-138.05795331,5.95114200,-58.06080588,168.50482237,179.53937402 -175.67290349,-53.75949982,164.90607754,150.16440332,-1.09182153,-2.00646055 2.89419120,-0.47730171,0.00784069,2.76661856 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -4.82366 > <SCORE.INTER> -22.6902 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -7.32078 > <SCORE.INTER.REPUL> 3.20455 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -28.2223 > <SCORE.INTER.norm> -0.540244 > <SCORE.INTRA> 16.8447 > <SCORE.INTRA.DIHEDRAL> 11.6461 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.42047 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 15.8513 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.401065 > <SCORE.RESTR> 0.333165 > <SCORE.RESTR.CAVITY> 0.333165 > <SCORE.RESTR.norm> 0.00793251 > <SCORE.SYSTEM> 0.688684 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 2.08087 > <SCORE.SYSTEM.VDW> -0.35175 > <SCORE.SYSTEM.norm> 0.0163972 > <SCORE.heavy> 42 > <SCORE.norm> -0.114849 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 0.4467 4.9276 2.1462 O 0 0 0 0 0 0 1.3336 5.2524 1.9403 H 0 0 0 0 0 0 -0.3175 4.8345 0.9423 C 0 0 0 0 0 0 0.1480 3.7056 0.0239 C 0 0 0 0 0 0 1.5670 3.7124 -0.1031 O 0 0 0 0 0 0 -0.1466 2.3059 0.5395 C 0 0 0 0 0 0 -1.5548 2.0948 0.4140 O 0 0 0 0 0 0 0.7426 1.5146 -0.4013 C 0 0 0 0 0 0 0.2462 1.5169 -1.7439 O 0 0 0 0 0 0 0.3079 2.4104 -2.1092 H 0 0 0 0 0 0 2.0110 2.3707 -0.3056 C 0 0 0 0 0 0 -1.9609 0.7871 0.1274 C 0 0 0 0 0 0 -3.4939 0.7319 0.0812 C 0 0 0 0 0 0 -4.0628 1.2969 1.3332 N 0 3 0 0 0 0 -3.8131 0.7066 2.1123 H 0 0 0 0 0 0 -3.6937 2.2244 1.4823 H 0 0 0 0 0 0 -5.0680 1.3434 1.2545 H 0 0 0 0 0 0 -3.9809 -0.6996 -0.1663 C 0 0 0 0 0 0 -3.6817 -1.0816 -1.5024 O 0 0 0 0 0 0 -4.0644 -1.9511 -1.6824 H 0 0 0 0 0 0 -3.3254 -1.6828 0.8083 C 0 0 0 0 0 0 -3.7965 -1.4556 2.1307 O 0 0 0 0 0 0 -4.7267 -1.7139 2.1905 H 0 0 0 0 0 0 -1.8089 -1.5190 0.7604 C 0 0 0 0 0 0 -1.4583 -0.1553 1.0657 O 0 0 0 0 0 0 -1.0777 -2.4212 1.7389 C 0 0 0 0 0 0 -1.8778 -2.6786 2.9568 N 0 3 0 0 0 0 -1.2612 -2.9022 3.7232 H 0 0 0 0 0 0 -2.4143 -1.8556 3.1868 H 0 0 0 0 0 0 -2.5030 -3.4528 2.7904 H 0 0 0 0 0 0 6.6428 1.0183 2.3305 C 0 0 0 0 0 0 3.5378 -0.1057 4.0106 C 0 0 0 0 0 0 3.6138 0.6740 5.3211 C 0 0 0 0 0 0 2.2747 0.7478 5.9527 N 0 3 0 0 0 0 2.2565 0.1599 6.7730 H 0 0 0 0 0 0 2.0802 1.7012 6.2181 H 0 0 0 0 0 0 1.5755 0.4320 5.2967 H 0 0 0 0 0 0 4.1284 2.0839 5.0638 C 0 0 0 0 0 0 4.2681 2.7722 6.2972 O 0 0 0 0 0 0 3.4000 2.8696 6.7124 H 0 0 0 0 0 0 5.4745 2.0136 4.3460 C 0 0 0 0 0 0 5.9290 3.3256 4.0404 O 0 0 0 0 0 0 6.0624 3.8197 4.8609 H 0 0 0 0 0 0 7.5777 0.1768 3.1121 N 0 3 0 0 0 0 7.3785 -0.7977 2.9388 H 0 0 0 0 0 0 8.5260 0.3809 2.8343 H 0 0 0 0 0 0 7.4652 0.3734 4.0948 H 0 0 0 0 0 0 5.3228 1.2078 3.0572 C 0 0 0 0 0 0 4.8012 -0.1041 3.3511 O 0 0 0 0 0 0 3.7381 -1.3418 -0.4624 C 0 0 0 0 0 0 3.6735 -1.9094 -1.8288 N 0 3 0 0 0 0 3.7864 -2.9108 -1.7827 H 0 0 0 0 0 0 2.7791 -1.6905 -2.2422 H 0 0 0 0 0 0 4.4103 -1.5133 -2.3927 H 0 0 0 0 0 0 2.8515 -2.1486 0.4794 C 0 0 0 0 0 0 2.9063 -1.5747 1.8883 C 0 0 0 0 0 0 2.0439 -2.3872 2.7346 N 0 3 0 0 0 0 1.2347 -1.8490 3.0053 H 0 0 0 0 0 0 1.7482 -3.2071 2.2254 H 0 0 0 0 0 0 2.5517 -2.6689 3.5594 H 0 0 0 0 0 0 2.4409 -0.1206 1.8731 C 0 0 0 0 0 0 2.5225 0.4235 3.2048 O 0 0 0 0 0 0 3.3083 0.7188 0.9248 C 0 0 0 0 0 0 2.7798 2.0568 0.8536 O 0 0 0 0 0 0 3.3273 0.1296 -0.4835 C 0 0 0 0 0 0 4.2369 0.8636 -1.2925 O 0 0 0 0 0 0 5.1438 0.6170 -1.0641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 45.56146026 > <CHROM.1> 70.48905541,-46.15213963,146.70684464,177.86002496,67.34863679,177.63600262 -65.73770582,-174.59486166,69.02314110,-31.21399892,-154.75518318,66.03853253 84.02502119,173.21490807,108.71274910,-63.63027307,62.15329721,-47.15587534 -110.78336154,30.93078780,-101.68547456,-46.46928163,1.42164119,0.63686801 1.58936090,0.16049785,-0.37666596,-0.00776439 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -3.98984 > <SCORE.INTER> -24.097 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.44531 > <SCORE.INTER.REPUL> 1.0081 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -25.0234 > <SCORE.INTER.norm> -0.573737 > <SCORE.INTRA> 19.2061 > <SCORE.INTRA.DIHEDRAL> 7.0101 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.874476 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 12.7278 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.457288 > <SCORE.RESTR> 0.504177 > <SCORE.RESTR.CAVITY> 0.504177 > <SCORE.RESTR.norm> 0.0120042 > <SCORE.SYSTEM> 0.396818 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 1.07972 > <SCORE.SYSTEM.POLAR> -0.0584503 > <SCORE.SYSTEM.VDW> 0.0556886 > <SCORE.SYSTEM.norm> 0.00944805 > <SCORE.heavy> 42 > <SCORE.norm> -0.0949962 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 6.8317 0.4983 -0.7061 O 0 0 0 0 0 0 7.5485 0.4662 -1.3538 H 0 0 0 0 0 0 7.2951 1.1367 0.4855 C 0 0 0 0 0 0 6.2336 1.1985 1.5828 C 0 0 0 0 0 0 5.0223 1.7555 1.0808 O 0 0 0 0 0 0 5.7960 -0.1552 2.1191 C 0 0 0 0 0 0 6.8704 -0.6655 2.9119 O 0 0 0 0 0 0 4.5493 0.2779 2.8675 C 0 0 0 0 0 0 4.8594 1.0460 4.0350 O 0 0 0 0 0 0 5.2896 1.8718 3.7731 H 0 0 0 0 0 0 3.9279 1.1778 1.7929 C 0 0 0 0 0 0 7.1684 0.0446 4.0799 C 0 0 0 0 0 0 8.6432 -0.1752 4.4434 C 0 0 0 0 0 0 8.9410 -1.6303 4.5099 N 0 3 0 0 0 0 8.6365 -1.9954 5.3998 H 0 0 0 0 0 0 8.4539 -2.1081 3.7661 H 0 0 0 0 0 0 9.9348 -1.7750 4.4087 H 0 0 0 0 0 0 8.9933 0.5348 5.7551 C 0 0 0 0 0 0 8.9986 1.9414 5.5503 O 0 0 0 0 0 0 9.2396 2.3863 6.3743 H 0 0 0 0 0 0 7.9932 0.1801 6.8598 C 0 0 0 0 0 0 8.1367 -1.1834 7.2369 O 0 0 0 0 0 0 7.5882 -1.3628 8.0131 H 0 0 0 0 0 0 6.5719 0.4373 6.3672 C 0 0 0 0 0 0 6.3292 -0.3224 5.1672 O 0 0 0 0 0 0 5.5083 0.0604 7.3835 C 0 0 0 0 0 0 4.1631 0.5192 6.9712 N 0 3 0 0 0 0 4.0967 0.5047 5.9647 H 0 0 0 0 0 0 3.4641 -0.0942 7.3625 H 0 0 0 0 0 0 4.0119 1.4591 7.3054 H 0 0 0 0 0 0 -1.0743 3.5393 -3.1218 C 0 0 0 0 0 0 1.4537 2.4312 -0.6503 C 0 0 0 0 0 0 1.8923 3.7685 -0.0585 C 0 0 0 0 0 0 2.5488 3.5583 1.2539 N 0 3 0 0 0 0 3.5069 3.2753 1.1096 H 0 0 0 0 0 0 2.5280 4.4175 1.7817 H 0 0 0 0 0 0 2.0584 2.8383 1.7639 H 0 0 0 0 0 0 0.6881 4.6833 0.1207 C 0 0 0 0 0 0 1.1185 5.9488 0.5979 O 0 0 0 0 0 0 1.3885 5.8699 1.5233 H 0 0 0 0 0 0 -0.0351 4.8435 -1.2146 C 0 0 0 0 0 0 -1.1999 5.6402 -1.0414 O 0 0 0 0 0 0 -1.7647 5.5591 -1.8221 H 0 0 0 0 0 0 -0.1310 4.0523 -4.1416 N 0 3 0 0 0 0 0.6656 3.4352 -4.2039 H 0 0 0 0 0 0 -0.5945 4.0948 -5.0369 H 0 0 0 0 0 0 0.1785 4.9754 -3.8787 H 0 0 0 0 0 0 -0.4271 3.4675 -1.7497 C 0 0 0 0 0 0 0.7410 2.6303 -1.8683 O 0 0 0 0 0 0 0.7456 -2.3133 1.6141 C 0 0 0 0 0 0 0.8910 -3.7870 1.5980 N 0 3 0 0 0 0 -0.0102 -4.2156 1.7465 H 0 0 0 0 0 0 1.2592 -4.0791 0.7047 H 0 0 0 0 0 0 1.5233 -4.0706 2.3311 H 0 0 0 0 0 0 -0.3206 -1.8839 0.6125 C 0 0 0 0 0 0 -0.4794 -0.3700 0.6165 C 0 0 0 0 0 0 -1.5081 -0.0269 -0.3552 N 0 3 0 0 0 0 -1.5057 0.9699 -0.5098 H 0 0 0 0 0 0 -1.3215 -0.5032 -1.2254 H 0 0 0 0 0 0 -2.4101 -0.3106 -0.0037 H 0 0 0 0 0 0 0.8498 0.2906 0.2585 C 0 0 0 0 0 0 0.6982 1.7232 0.2921 O 0 0 0 0 0 0 1.9494 -0.1295 1.2437 C 0 0 0 0 0 0 3.2085 0.4256 0.8183 O 0 0 0 0 0 0 2.0875 -1.6483 1.3121 C 0 0 0 0 0 0 3.0254 -1.9944 2.3227 O 0 0 0 0 0 0 3.2967 -2.9158 2.2097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -54.81256484 > <CHROM.1> -178.47685089,-51.71890743,65.87529783,-153.67072351,64.11095529,-172.45488740 -80.66116055,-178.71023505,172.31381244,170.79580857,31.91088395,64.12113857 60.50499769,-146.00321432,80.64949872,-72.37114653,-166.05394020,-53.87602049 -168.67903607,-145.68608780,126.99185976,73.23503384,3.56661820,0.99401446 1.88427844,-0.54632989,-0.56079882,-0.41361352 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -3.95551 > <SCORE.INTER> -11.1113 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.04582 > <SCORE.INTER.REPUL> 0.505818 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -14.2846 > <SCORE.INTER.norm> -0.264555 > <SCORE.INTRA> 6.27371 > <SCORE.INTRA.DIHEDRAL> 4.92926 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -1.50873 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0669969 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 8.60378 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.149374 > <SCORE.RESTR> 0.860915 > <SCORE.RESTR.CAVITY> 0.860915 > <SCORE.RESTR.norm> 0.020498 > <SCORE.SYSTEM> 0.0211927 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.263095 > <SCORE.SYSTEM.VDW> -0.110355 > <SCORE.SYSTEM.norm> 0.000504588 > <SCORE.heavy> 42 > <SCORE.norm> -0.0941788 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 3.2818 -4.5415 2.1864 O 0 0 0 0 0 0 3.8879 -3.7885 2.1786 H 0 0 0 0 0 0 1.9675 -4.0912 2.5209 C 0 0 0 0 0 0 1.4251 -3.0495 1.5434 C 0 0 0 0 0 0 0.0268 -3.2304 1.3394 O 0 0 0 0 0 0 1.5209 -1.6123 2.0300 C 0 0 0 0 0 0 2.8989 -1.2363 1.9751 O 0 0 0 0 0 0 0.6000 -0.9573 1.0177 C 0 0 0 0 0 0 1.1702 -0.9330 -0.2951 O 0 0 0 0 0 0 1.3866 -1.8348 -0.5697 H 0 0 0 0 0 0 -0.5610 -1.9573 1.0709 C 0 0 0 0 0 0 3.4844 -0.8542 3.1868 C 0 0 0 0 0 0 3.0244 0.5653 3.5458 C 0 0 0 0 0 0 3.2885 1.4895 2.4116 N 0 3 0 0 0 0 3.0090 1.0498 1.5476 H 0 0 0 0 0 0 2.7620 2.3408 2.5412 H 0 0 0 0 0 0 4.2739 1.7053 2.3763 H 0 0 0 0 0 0 3.6961 1.0463 4.8361 C 0 0 0 0 0 0 3.1686 0.3301 5.9449 O 0 0 0 0 0 0 2.2214 0.5081 6.0225 H 0 0 0 0 0 0 5.2143 0.8525 4.7745 C 0 0 0 0 0 0 5.7867 1.7365 3.8190 O 0 0 0 0 0 0 6.7397 1.5799 3.7650 H 0 0 0 0 0 0 5.5326 -0.5930 4.4028 C 0 0 0 0 0 0 4.9040 -0.9212 3.1485 O 0 0 0 0 0 0 7.0207 -0.8626 4.2658 C 0 0 0 0 0 0 7.6928 -0.9333 5.5823 N 0 3 0 0 0 0 7.3700 -1.7484 6.0813 H 0 0 0 0 0 0 8.6907 -0.9957 5.4474 H 0 0 0 0 0 0 7.4759 -0.1043 6.1149 H 0 0 0 0 0 0 -5.7825 -0.3945 3.2866 C 0 0 0 0 0 0 -4.5607 -0.8393 -0.1828 C 0 0 0 0 0 0 -4.5426 0.6057 -0.6756 C 0 0 0 0 0 0 -3.6637 0.7319 -1.8627 N 0 3 0 0 0 0 -3.7786 1.6480 -2.2708 H 0 0 0 0 0 0 -2.7025 0.6062 -1.5843 H 0 0 0 0 0 0 -3.9121 0.0274 -2.5417 H 0 0 0 0 0 0 -4.0388 1.5294 0.4253 C 0 0 0 0 0 0 -4.1000 2.8762 -0.0182 O 0 0 0 0 0 0 -3.3888 3.3847 0.3954 H 0 0 0 0 0 0 -4.8961 1.3486 1.6760 C 0 0 0 0 0 0 -4.3897 2.1566 2.7306 O 0 0 0 0 0 0 -4.7647 3.0454 2.6641 H 0 0 0 0 0 0 -5.5846 -1.7638 3.8148 N 0 3 0 0 0 0 -6.2705 -1.9503 4.5318 H 0 0 0 0 0 0 -5.6905 -2.4315 3.0658 H 0 0 0 0 0 0 -4.6587 -1.8419 4.2069 H 0 0 0 0 0 0 -4.8782 -0.1194 2.0979 C 0 0 0 0 0 0 -5.3301 -0.9531 1.0114 O 0 0 0 0 0 0 -3.9589 -4.4406 2.7557 C 0 0 0 0 0 0 -3.8421 -5.7438 3.4495 N 0 3 0 0 0 0 -3.8231 -5.5934 4.4469 H 0 0 0 0 0 0 -4.6335 -6.3236 3.2119 H 0 0 0 0 0 0 -2.9910 -6.2028 3.1621 H 0 0 0 0 0 0 -4.3151 -4.6607 1.2898 C 0 0 0 0 0 0 -4.4363 -3.3287 0.5630 C 0 0 0 0 0 0 -4.7779 -3.6073 -0.8247 N 0 3 0 0 0 0 -5.0965 -2.7597 -1.2694 H 0 0 0 0 0 0 -3.9633 -3.9558 -1.3085 H 0 0 0 0 0 0 -5.5102 -4.3002 -0.8577 H 0 0 0 0 0 0 -3.1167 -2.5664 0.6565 C 0 0 0 0 0 0 -3.2485 -1.2952 -0.0092 O 0 0 0 0 0 0 -2.7234 -2.3364 2.1223 C 0 0 0 0 0 0 -1.4276 -1.7098 2.1759 O 0 0 0 0 0 0 -2.6586 -3.6509 2.8960 C 0 0 0 0 0 0 -2.4146 -3.3810 4.2701 O 0 0 0 0 0 0 -1.4886 -3.1291 4.3904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 64.78474515 > <CHROM.1> 59.22056170,143.37290049,-120.16845730,-76.31415027,57.04529090,-81.68865823 44.21799559,-62.05593974,-177.79012486,74.76636570,67.18330110,-170.74314340 -173.56875415,170.36167975,170.59282162,-148.76827562,86.06378009,-166.80095880 165.45351070,20.27213169,-26.56786353,162.95070954,-0.52912411,-1.21154117 2.17251929,-0.05303609,0.29516573,3.00577664 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -2.87581 > <SCORE.INTER> -22.1253 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -4.84639 > <SCORE.INTER.REPUL> 0.657658 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.3359 > <SCORE.INTER.norm> -0.526794 > <SCORE.INTRA> 19.0602 > <SCORE.INTRA.DIHEDRAL> 12.9333 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.02364 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 9.11313 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.453813 > <SCORE.RESTR> 0.0197305 > <SCORE.RESTR.CAVITY> 0.0197305 > <SCORE.RESTR.norm> 0.000469773 > <SCORE.SYSTEM> 0.169645 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.244244 > <SCORE.SYSTEM.VDW> 0.0475227 > <SCORE.SYSTEM.norm> 0.00403916 > <SCORE.heavy> 42 > <SCORE.norm> -0.0684716 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 6.5248 1.7270 0.4765 O 0 0 0 0 0 0 6.4448 1.2734 1.3264 H 0 0 0 0 0 0 5.3123 1.5691 -0.2632 C 0 0 0 0 0 0 4.0665 1.5765 0.6214 C 0 0 0 0 0 0 2.9336 1.1020 -0.1004 O 0 0 0 0 0 0 4.1320 0.6401 1.8173 C 0 0 0 0 0 0 5.0445 1.2136 2.7563 O 0 0 0 0 0 0 2.6656 0.6497 2.2067 C 0 0 0 0 0 0 2.2603 1.9083 2.7551 O 0 0 0 0 0 0 2.9812 2.2767 3.2844 H 0 0 0 0 0 0 2.0494 0.4564 0.8161 C 0 0 0 0 0 0 4.6859 1.1171 4.1052 C 0 0 0 0 0 0 4.7864 2.5033 4.7560 C 0 0 0 0 0 0 6.1330 3.0847 4.5130 N 0 3 0 0 0 0 6.8077 2.6317 5.1109 H 0 0 0 0 0 0 6.3914 2.9439 3.5475 H 0 0 0 0 0 0 6.1138 4.0734 4.7154 H 0 0 0 0 0 0 4.4638 2.4282 6.2519 C 0 0 0 0 0 0 3.0765 2.1744 6.4292 O 0 0 0 0 0 0 2.8445 1.3386 6.0020 H 0 0 0 0 0 0 5.2793 1.3284 6.9388 C 0 0 0 0 0 0 6.6564 1.6814 6.9706 O 0 0 0 0 0 0 7.1384 1.0504 7.5229 H 0 0 0 0 0 0 5.0967 0.0109 6.1907 C 0 0 0 0 0 0 5.4841 0.1773 4.8129 O 0 0 0 0 0 0 5.9155 -1.1275 6.7735 C 0 0 0 0 0 0 5.5958 -1.3646 8.1988 N 0 3 0 0 0 0 6.0656 -2.1997 8.5143 H 0 0 0 0 0 0 5.9056 -0.5772 8.7483 H 0 0 0 0 0 0 4.5989 -1.4782 8.3048 H 0 0 0 0 0 0 -4.9416 -0.1766 1.4250 C 0 0 0 0 0 0 -1.7755 -0.3476 -0.4915 C 0 0 0 0 0 0 -1.6670 1.0848 -1.0086 C 0 0 0 0 0 0 -0.2707 1.3818 -1.4082 N 0 3 0 0 0 0 -0.0414 0.8617 -2.2424 H 0 0 0 0 0 0 -0.1760 2.3691 -1.5911 H 0 0 0 0 0 0 0.3563 1.1162 -0.6630 H 0 0 0 0 0 0 -2.1022 2.0668 0.0710 C 0 0 0 0 0 0 -2.0710 3.3880 -0.4466 O 0 0 0 0 0 0 -2.3330 4.0116 0.2448 H 0 0 0 0 0 0 -3.5135 1.7191 0.5391 C 0 0 0 0 0 0 -3.9008 2.5883 1.5955 O 0 0 0 0 0 0 -4.8623 2.5655 1.6954 H 0 0 0 0 0 0 -5.2519 0.1959 2.8243 N 0 3 0 0 0 0 -4.5246 -0.1492 3.4336 H 0 0 0 0 0 0 -5.3061 1.2006 2.9004 H 0 0 0 0 0 0 -6.1355 -0.2100 3.0920 H 0 0 0 0 0 0 -3.5466 0.2713 1.0250 C 0 0 0 0 0 0 -3.0939 -0.6131 -0.0202 O 0 0 0 0 0 0 0.9111 -4.1833 1.9139 C 0 0 0 0 0 0 1.5439 -5.5223 1.9167 N 0 3 0 0 0 0 2.3782 -5.4989 2.4834 H 0 0 0 0 0 0 0.8982 -6.1988 2.2966 H 0 0 0 0 0 0 1.7857 -5.7820 0.9724 H 0 0 0 0 0 0 -0.4336 -4.2439 1.1983 C 0 0 0 0 0 0 -1.0950 -2.8729 1.1857 C 0 0 0 0 0 0 -2.3694 -2.9989 0.4927 N 0 3 0 0 0 0 -2.8974 -3.7585 0.8951 H 0 0 0 0 0 0 -2.8904 -2.1395 0.5871 H 0 0 0 0 0 0 -2.2032 -3.1855 -0.4846 H 0 0 0 0 0 0 -0.1883 -1.8675 0.4797 C 0 0 0 0 0 0 -0.8086 -0.5670 0.4970 O 0 0 0 0 0 0 1.1801 -1.7894 1.1708 C 0 0 0 0 0 0 2.0438 -0.9138 0.4212 O 0 0 0 0 0 0 1.8406 -3.1630 1.2588 C 0 0 0 0 0 0 3.0418 -3.0643 2.0124 O 0 0 0 0 0 0 3.6443 -2.4435 1.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 68.53446376 > <CHROM.1> 35.69646792,-166.04610844,140.25308405,-129.35742783,-36.31982696,-177.98873938 -75.28940221,59.51211854,171.31687546,57.72794815,172.55622736,-85.06074557 -53.28678272,-141.71297883,69.97457696,-179.03318076,161.89773052,-173.40018378 51.70836063,-81.64058945,92.07050401,177.88201334,1.58011058,0.09522399,2.25859671 0.08722045,-0.53359995,-0.06831042 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -0.563827 > <SCORE.INTER> -11.3424 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.95681 > <SCORE.INTER.REPUL> 0.71406 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -9.05954 > <SCORE.INTER.norm> -0.270057 > <SCORE.INTRA> 10.4368 > <SCORE.INTRA.DIHEDRAL> 11.8527 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.737543 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.01808 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.248495 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.341784 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.476237 > <SCORE.SYSTEM.VDW> 0.103666 > <SCORE.SYSTEM.norm> 0.00813771 > <SCORE.heavy> 42 > <SCORE.norm> -0.0134245 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.4590 -2.0693 0.6676 O 0 0 0 0 0 0 1.7577 -1.8792 0.0301 H 0 0 0 0 0 0 3.6014 -1.2630 0.3730 C 0 0 0 0 0 0 3.3242 0.2347 0.4950 C 0 0 0 0 0 0 2.3343 0.6418 -0.4451 O 0 0 0 0 0 0 2.7327 0.6639 1.8282 C 0 0 0 0 0 0 3.7744 0.5756 2.8031 O 0 0 0 0 0 0 2.2789 2.0607 1.4477 C 0 0 0 0 0 0 3.3818 2.9491 1.2390 O 0 0 0 0 0 0 3.0491 3.8293 1.0149 H 0 0 0 0 0 0 1.6029 1.7348 0.1107 C 0 0 0 0 0 0 5.0024 1.1448 2.4493 C 0 0 0 0 0 0 6.0254 0.0278 2.2018 C 0 0 0 0 0 0 6.0801 -0.8833 3.3753 N 0 3 0 0 0 0 5.9477 -0.3500 4.2215 H 0 0 0 0 0 0 5.3508 -1.5768 3.2975 H 0 0 0 0 0 0 6.9788 -1.3418 3.4032 H 0 0 0 0 0 0 7.4031 0.6128 1.8746 C 0 0 0 0 0 0 7.3748 1.2092 0.5846 O 0 0 0 0 0 0 8.2580 1.5315 0.3590 H 0 0 0 0 0 0 7.8216 1.6569 2.9144 C 0 0 0 0 0 0 8.0767 1.0326 4.1663 O 0 0 0 0 0 0 7.2382 0.7854 4.5802 H 0 0 0 0 0 0 6.7177 2.6994 3.0678 C 0 0 0 0 0 0 5.4845 2.0503 3.4336 O 0 0 0 0 0 0 7.0262 3.7477 4.1223 C 0 0 0 0 0 0 8.2394 4.5266 3.7887 N 0 3 0 0 0 0 8.0971 5.0135 2.9167 H 0 0 0 0 0 0 8.4211 5.1961 4.5212 H 0 0 0 0 0 0 9.0263 3.9012 3.7009 H 0 0 0 0 0 0 -0.4134 -2.7667 1.4534 C 0 0 0 0 0 0 -2.6811 -0.3250 -0.1660 C 0 0 0 0 0 0 -4.0404 -0.9711 0.0904 C 0 0 0 0 0 0 -5.1213 0.0331 -0.0533 N 0 3 0 0 0 0 -6.0164 -0.4144 0.0786 H 0 0 0 0 0 0 -5.0022 0.7568 0.6390 H 0 0 0 0 0 0 -5.0815 0.4406 -0.9760 H 0 0 0 0 0 0 -4.0843 -1.5620 1.4933 C 0 0 0 0 0 0 -5.3228 -2.2265 1.6914 O 0 0 0 0 0 0 -6.0412 -1.5790 1.6834 H 0 0 0 0 0 0 -2.9275 -2.5428 1.6711 C 0 0 0 0 0 0 -2.9204 -3.0467 3.0005 O 0 0 0 0 0 0 -2.8421 -2.3113 3.6235 H 0 0 0 0 0 0 0.4802 -2.4245 2.5835 N 0 3 0 0 0 0 0.2233 -2.9703 3.3930 H 0 0 0 0 0 0 1.4355 -2.6277 2.3301 H 0 0 0 0 0 0 0.3904 -1.4430 2.7975 H 0 0 0 0 0 0 -1.6072 -1.8305 1.3833 C 0 0 0 0 0 0 -1.6297 -1.2604 0.0589 O 0 0 0 0 0 0 -1.1490 3.3236 -2.5068 C 0 0 0 0 0 0 -0.6056 4.5063 -3.2133 N 0 3 0 0 0 0 -0.2198 5.1519 -2.5409 H 0 0 0 0 0 0 0.1189 4.2132 -3.8521 H 0 0 0 0 0 0 -1.3451 4.9593 -3.7288 H 0 0 0 0 0 0 -2.4511 3.6896 -1.8033 C 0 0 0 0 0 0 -3.0204 2.4830 -1.0703 C 0 0 0 0 0 0 -4.2579 2.8968 -0.4242 N 0 3 0 0 0 0 -5.0449 2.5454 -0.9484 H 0 0 0 0 0 0 -4.2871 2.5279 0.5150 H 0 0 0 0 0 0 -4.2988 3.9042 -0.3908 H 0 0 0 0 0 0 -2.0110 1.9789 -0.0415 C 0 0 0 0 0 0 -2.5458 0.8203 0.6278 O 0 0 0 0 0 0 -0.6829 1.6104 -0.7171 C 0 0 0 0 0 0 0.2778 1.2396 0.2900 O 0 0 0 0 0 0 -0.1190 2.7823 -1.5167 C 0 0 0 0 0 0 1.0403 2.3605 -2.2229 O 0 0 0 0 0 0 1.4319 3.1165 -2.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 58.36825330 > <CHROM.1> 62.38535959,-62.56383225,47.39681793,-108.94352051,-178.98320678,-100.09924822 -35.40407031,-176.70391243,-74.49609197,61.75925267,61.29898683,-113.66761887 93.12628177,-135.26036603,177.54035729,-66.24233748,-58.32685498,73.70715717 103.89770338,67.97207023,-138.07122996,61.60885380,1.32214477,0.76452786 1.00032818,0.00497528,0.30189111,2.58007561 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> -0.0371433 > <SCORE.INTER> -24.2139 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.88174 > <SCORE.INTER.REPUL> 0.945408 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.343 > <SCORE.INTER.norm> -0.576522 > <SCORE.INTRA> 24.1478 > <SCORE.INTRA.DIHEDRAL> 16.4264 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.14891 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 12.0283 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.574948 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0289406 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.148742 > <SCORE.SYSTEM.POLAR> -0.0101323 > <SCORE.SYSTEM.VDW> -0.0109803 > <SCORE.SYSTEM.norm> 0.000689061 > <SCORE.heavy> 42 > <SCORE.norm> -0.000884364 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 2.7081 -0.1093 -1.5159 O 0 0 0 0 0 0 3.5627 0.2026 -1.1892 H 0 0 0 0 0 0 2.6145 -1.5231 -1.3297 C 0 0 0 0 0 0 2.5865 -1.9321 0.1423 C 0 0 0 0 0 0 3.7734 -1.5072 0.8057 O 0 0 0 0 0 0 1.4815 -1.2829 0.9602 C 0 0 0 0 0 0 0.2484 -1.8875 0.5636 O 0 0 0 0 0 0 1.9849 -1.6224 2.3506 C 0 0 0 0 0 0 1.8743 -3.0202 2.6390 O 0 0 0 0 0 0 2.1313 -3.1814 3.5574 H 0 0 0 0 0 0 3.4574 -1.2350 2.1712 C 0 0 0 0 0 0 -0.9097 -1.3813 1.1635 C 0 0 0 0 0 0 -1.8828 -2.5356 1.4392 C 0 0 0 0 0 0 -2.1192 -3.3123 0.1937 N 0 3 0 0 0 0 -1.4939 -4.1037 0.1672 H 0 0 0 0 0 0 -3.0744 -3.6379 0.1760 H 0 0 0 0 0 0 -1.9499 -2.7223 -0.6076 H 0 0 0 0 0 0 -3.1929 -2.0133 2.0377 C 0 0 0 0 0 0 -2.9648 -1.5626 3.3664 O 0 0 0 0 0 0 -3.8113 -1.3637 3.7892 H 0 0 0 0 0 0 -3.7665 -0.8678 1.1980 C 0 0 0 0 0 0 -4.2128 -1.3541 -0.0615 O 0 0 0 0 0 0 -4.8450 -2.0731 0.0760 H 0 0 0 0 0 0 -2.6989 0.2035 0.9939 C 0 0 0 0 0 0 -1.5377 -0.3807 0.3726 O 0 0 0 0 0 0 -3.1661 1.3566 0.1232 C 0 0 0 0 0 0 -4.6155 1.2790 -0.1652 N 0 3 0 0 0 0 -5.1368 1.4971 0.6704 H 0 0 0 0 0 0 -4.8500 1.9411 -0.8895 H 0 0 0 0 0 0 -4.8471 0.3466 -0.4732 H 0 0 0 0 0 0 3.4101 3.1267 1.3482 C 0 0 0 0 0 0 3.3961 2.4045 4.9821 C 0 0 0 0 0 0 2.1071 3.0989 5.4149 C 0 0 0 0 0 0 1.6505 2.5657 6.7206 N 0 3 0 0 0 0 0.7412 2.9452 6.9399 H 0 0 0 0 0 0 1.5919 1.5600 6.6712 H 0 0 0 0 0 0 2.3076 2.8293 7.4401 H 0 0 0 0 0 0 1.0183 2.8813 4.3727 C 0 0 0 0 0 0 -0.1496 3.5952 4.7481 O 0 0 0 0 0 0 -0.5051 3.2241 5.5676 H 0 0 0 0 0 0 1.5122 3.3614 3.0099 C 0 0 0 0 0 0 0.5278 3.0982 2.0183 O 0 0 0 0 0 0 -0.1912 3.7396 2.0998 H 0 0 0 0 0 0 3.8665 4.5315 1.4538 N 0 3 0 0 0 0 4.5980 4.6994 0.7783 H 0 0 0 0 0 0 3.0915 5.1513 1.2714 H 0 0 0 0 0 0 4.2213 4.7005 2.3826 H 0 0 0 0 0 0 2.8086 2.6363 2.6537 C 0 0 0 0 0 0 3.7934 2.8451 3.6863 O 0 0 0 0 0 0 7.1582 0.0844 3.7299 C 0 0 0 0 0 0 8.3483 -0.7015 3.3307 N 0 3 0 0 0 0 8.1381 -1.6861 3.3942 H 0 0 0 0 0 0 8.6000 -0.4719 2.3805 H 0 0 0 0 0 0 9.1181 -0.4815 3.9446 H 0 0 0 0 0 0 6.7619 -0.2608 5.1609 C 0 0 0 0 0 0 5.5375 0.5385 5.5844 C 0 0 0 0 0 0 5.2132 0.1655 6.9540 N 0 3 0 0 0 0 5.3467 -0.8273 7.0728 H 0 0 0 0 0 0 5.8165 0.6651 7.5908 H 0 0 0 0 0 0 4.2517 0.4011 7.1475 H 0 0 0 0 0 0 4.3715 0.2346 4.6466 C 0 0 0 0 0 0 3.2254 1.0160 5.0368 O 0 0 0 0 0 0 4.7418 0.5624 3.1934 C 0 0 0 0 0 0 3.6623 0.1677 2.3254 O 0 0 0 0 0 0 6.0067 -0.1742 2.7596 C 0 0 0 0 0 0 6.3808 0.2526 1.4564 O 0 0 0 0 0 0 5.6519 0.0906 0.8418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 56.96245083 > <CHROM.1> 65.96241825,-60.23013663,-177.22990311,-142.23751679,-175.05402236,-113.69056954 95.04807792,-171.21253616,55.17480569,8.49655596,71.58866371,66.25150434 154.76075416,179.78589832,-172.88582346,-65.09184916,75.59164783,59.60991646 -39.49074679,61.21959365,-70.04556189,-179.90977196,1.75425838,0.27685460 2.41532047,-2.74328731,-0.17927741,0.67776226 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> 1.55502 > <SCORE.INTER> -11.4857 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -5.04728 > <SCORE.INTER.REPUL> 2.06421 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -19.0459 > <SCORE.INTER.norm> -0.273468 > <SCORE.INTRA> 12.9976 > <SCORE.INTRA.DIHEDRAL> 3.08689 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.05407 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 7.87025 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.309466 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0.0431218 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.179825 > <SCORE.SYSTEM.POLAR> -0.0142256 > <SCORE.SYSTEM.VDW> 0.00157639 > <SCORE.SYSTEM.norm> 0.00102671 > <SCORE.heavy> 42 > <SCORE.norm> 0.0370243 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 6.5015 0.5578 -2.5626 O 0 0 0 0 0 0 6.4166 -0.4029 -2.4980 H 0 0 0 0 0 0 5.7350 1.1743 -1.5260 C 0 0 0 0 0 0 6.2703 0.8738 -0.1268 C 0 0 0 0 0 0 6.9863 1.9921 0.3893 O 0 0 0 0 0 0 5.1984 0.6340 0.9245 C 0 0 0 0 0 0 4.6186 -0.6446 0.6559 O 0 0 0 0 0 0 6.0596 0.7384 2.1693 C 0 0 0 0 0 0 6.9522 -0.3726 2.3035 O 0 0 0 0 0 0 7.3937 -0.3298 3.1631 H 0 0 0 0 0 0 6.8439 2.0058 1.8099 C 0 0 0 0 0 0 3.2273 -0.7302 0.7756 C 0 0 0 0 0 0 2.7083 -1.8467 -0.1407 C 0 0 0 0 0 0 3.1991 -1.6374 -1.5284 N 0 3 0 0 0 0 4.1615 -1.3358 -1.5028 H 0 0 0 0 0 0 3.1316 -2.5028 -2.0436 H 0 0 0 0 0 0 2.6369 -0.9317 -1.9809 H 0 0 0 0 0 0 1.1794 -1.9293 -0.0874 C 0 0 0 0 0 0 0.7723 -2.4397 1.1753 O 0 0 0 0 0 0 -0.1916 -2.5124 1.1981 H 0 0 0 0 0 0 0.5431 -0.5547 -0.3153 C 0 0 0 0 0 0 0.7502 -0.1309 -1.6568 O 0 0 0 0 0 0 0.0135 -0.4308 -2.2072 H 0 0 0 0 0 0 1.1506 0.4586 0.6506 C 0 0 0 0 0 0 2.5802 0.4994 0.4753 O 0 0 0 0 0 0 0.6145 1.8662 0.4576 C 0 0 0 0 0 0 1.0510 2.4520 -0.8293 N 0 3 0 0 0 0 0.9642 1.7616 -1.5597 H 0 0 0 0 0 0 0.4721 3.2484 -1.0498 H 0 0 0 0 0 0 2.0136 2.7452 -0.7554 H 0 0 0 0 0 0 6.6789 -0.2014 7.6432 C 0 0 0 0 0 0 5.2040 1.4546 4.6752 C 0 0 0 0 0 0 3.7157 1.2089 4.9107 C 0 0 0 0 0 0 2.9060 2.1614 4.1140 N 0 3 0 0 0 0 3.1226 3.1060 4.3966 H 0 0 0 0 0 0 3.1185 2.0465 3.1348 H 0 0 0 0 0 0 1.9250 1.9805 4.2687 H 0 0 0 0 0 0 3.3833 1.3765 6.3873 C 0 0 0 0 0 0 2.0146 1.0699 6.6049 O 0 0 0 0 0 0 1.4624 1.6857 6.1036 H 0 0 0 0 0 0 4.2678 0.4499 7.2185 C 0 0 0 0 0 0 4.0123 0.6504 8.6027 O 0 0 0 0 0 0 4.2013 1.5697 8.8354 H 0 0 0 0 0 0 8.0909 0.2202 7.4960 N 0 3 0 0 0 0 8.2959 0.3747 6.5195 H 0 0 0 0 0 0 8.2419 1.0747 8.0108 H 0 0 0 0 0 0 8.6963 -0.5014 7.8565 H 0 0 0 0 0 0 5.7365 0.7434 6.9182 C 0 0 0 0 0 0 5.9911 0.6048 5.5055 O 0 0 0 0 0 0 8.6720 5.3947 3.7516 C 0 0 0 0 0 0 10.0014 5.8556 3.2892 N 0 3 0 0 0 0 10.4749 6.3283 4.0443 H 0 0 0 0 0 0 10.5492 5.0609 2.9939 H 0 0 0 0 0 0 9.8862 6.4911 2.5142 H 0 0 0 0 0 0 8.8211 4.5637 5.0209 C 0 0 0 0 0 0 7.4617 4.0809 5.5068 C 0 0 0 0 0 0 7.6726 3.2987 6.7167 N 0 3 0 0 0 0 8.2078 2.4730 6.4944 H 0 0 0 0 0 0 8.1756 3.8540 7.3932 H 0 0 0 0 0 0 6.7803 3.0277 7.1013 H 0 0 0 0 0 0 6.7944 3.2378 4.4227 C 0 0 0 0 0 0 5.4969 2.8084 4.8794 O 0 0 0 0 0 0 6.6380 4.0434 3.1255 C 0 0 0 0 0 0 6.1032 3.1902 2.0957 O 0 0 0 0 0 0 7.9776 4.5985 2.6479 C 0 0 0 0 0 0 7.7683 5.4370 1.5193 O 0 0 0 0 0 0 7.4136 4.9122 0.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 168.80418067 > <CHROM.1> 65.75309253,102.98169374,-138.20360075,152.96797045,-172.38617796,-130.74844933 40.87741805,-178.54892855,90.45347790,-68.14087260,43.31148187,-171.75231649 -50.88183230,-167.45385420,-60.74925453,-61.79096432,-59.79760276,-53.44265951 -64.48533868,-133.46822436,-56.58560599,174.14311539,4.95582766,1.40664234 2.74355815,-2.38348353,0.62080630,1.62088154 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> 2.90862 > <SCORE.INTER> -6.30894 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -0.949974 > <SCORE.INTER.REPUL> 0.11268 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -18.0424 > <SCORE.INTER.norm> -0.150213 > <SCORE.INTRA> 7.54036 > <SCORE.INTRA.DIHEDRAL> 11.2087 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 0.105821 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 1.57621 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.179532 > <SCORE.RESTR> 1.45604 > <SCORE.RESTR.CAVITY> 1.45604 > <SCORE.RESTR.norm> 0.0346676 > <SCORE.SYSTEM> 0.22115 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.71443 > <SCORE.SYSTEM.VDW> -0.136065 > <SCORE.SYSTEM.norm> 0.00526549 > <SCORE.heavy> 42 > <SCORE.norm> 0.0692527 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 1.4496 -4.3596 3.1341 O 0 0 0 0 0 0 1.6222 -5.2755 3.3905 H 0 0 0 0 0 0 2.1068 -4.0798 1.8965 C 0 0 0 0 0 0 1.4157 -2.9839 1.0864 C 0 0 0 0 0 0 0.0146 -3.2274 1.0025 O 0 0 0 0 0 0 1.4896 -1.5964 1.7037 C 0 0 0 0 0 0 2.8342 -1.1355 1.5529 O 0 0 0 0 0 0 0.4381 -0.9039 0.8571 C 0 0 0 0 0 0 0.8683 -0.7207 -0.4958 O 0 0 0 0 0 0 0.9804 -1.5835 -0.9184 H 0 0 0 0 0 0 -0.6602 -1.9717 0.9222 C 0 0 0 0 0 0 3.0689 0.2044 1.8796 C 0 0 0 0 0 0 4.5783 0.4790 1.8363 C 0 0 0 0 0 0 5.3001 -0.5021 2.6888 N 0 3 0 0 0 0 4.9975 -1.4361 2.4565 H 0 0 0 0 0 0 6.2934 -0.4210 2.5286 H 0 0 0 0 0 0 5.0996 -0.3149 3.6602 H 0 0 0 0 0 0 4.8823 1.9219 2.2523 C 0 0 0 0 0 0 4.4418 2.8144 1.2375 O 0 0 0 0 0 0 4.5933 3.7261 1.5219 H 0 0 0 0 0 0 4.1971 2.2714 3.5769 C 0 0 0 0 0 0 4.7896 1.5450 4.6462 O 0 0 0 0 0 0 4.4557 1.8822 5.4891 H 0 0 0 0 0 0 2.7091 1.9447 3.4870 C 0 0 0 0 0 0 2.5370 0.5543 3.1507 O 0 0 0 0 0 0 1.9582 2.2107 4.7798 C 0 0 0 0 0 0 0.9408 3.2732 4.6191 N 0 3 0 0 0 0 1.3845 4.1162 4.2875 H 0 0 0 0 0 0 0.2456 2.9748 3.9515 H 0 0 0 0 0 0 0.4990 3.4522 5.5084 H 0 0 0 0 0 0 -5.9049 -0.4314 3.2175 C 0 0 0 0 0 0 -4.5616 -0.8224 -0.2132 C 0 0 0 0 0 0 -4.4968 0.6326 -0.6712 C 0 0 0 0 0 0 -3.5714 0.7679 -1.8214 N 0 3 0 0 0 0 -3.7480 0.0276 -2.4845 H 0 0 0 0 0 0 -3.7177 1.6606 -2.2674 H 0 0 0 0 0 0 -2.6181 0.7071 -1.4951 H 0 0 0 0 0 0 -4.0174 1.5209 0.4690 C 0 0 0 0 0 0 -4.0357 2.8784 0.0550 O 0 0 0 0 0 0 -3.3973 3.0062 -0.6603 H 0 0 0 0 0 0 -4.9247 1.3293 1.6823 C 0 0 0 0 0 0 -4.4430 2.1030 2.7736 O 0 0 0 0 0 0 -4.7757 3.0078 2.6988 H 0 0 0 0 0 0 -6.0028 -1.8824 3.4971 N 0 3 0 0 0 0 -6.8555 -2.0707 4.0038 H 0 0 0 0 0 0 -6.0090 -2.3926 2.6267 H 0 0 0 0 0 0 -5.2115 -2.1718 4.0513 H 0 0 0 0 0 0 -4.9511 -0.1479 2.0701 C 0 0 0 0 0 0 -5.3776 -0.9476 0.9485 O 0 0 0 0 0 0 -4.0737 -4.4991 2.6837 C 0 0 0 0 0 0 -4.0082 -5.8277 3.3349 N 0 3 0 0 0 0 -4.1279 -5.7204 4.3309 H 0 0 0 0 0 0 -4.7411 -6.4180 2.9698 H 0 0 0 0 0 0 -3.1115 -6.2503 3.1474 H 0 0 0 0 0 0 -4.4737 -4.6550 1.2209 C 0 0 0 0 0 0 -4.5430 -3.2964 0.5377 C 0 0 0 0 0 0 -4.9295 -3.5139 -0.8491 N 0 3 0 0 0 0 -4.1047 -3.6763 -1.4067 H 0 0 0 0 0 0 -5.5386 -4.3168 -0.9070 H 0 0 0 0 0 0 -5.4139 -2.6992 -1.1945 H 0 0 0 0 0 0 -3.1843 -2.6049 0.6223 C 0 0 0 0 0 0 -3.2659 -1.3085 -0.0014 O 0 0 0 0 0 0 -2.7468 -2.4411 2.0845 C 0 0 0 0 0 0 -1.4198 -1.8827 2.1257 O 0 0 0 0 0 0 -2.7319 -3.7808 2.8165 C 0 0 0 0 0 0 -2.4435 -3.5667 4.1918 O 0 0 0 0 0 0 -2.8365 -2.7306 4.4779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> -58.14143302 > <CHROM.1> 152.63116445,-48.24629254,170.87521779,172.73753192,64.95250305,-88.76797258 50.06385419,177.11511682,170.39921731,116.15594923,-57.06744752,175.02074353 -159.60948311,171.17872259,45.06057436,-64.61424856,84.31710188,-156.58945163 -87.76965762,16.04590165,-17.87376492,-87.68370961,-0.96241039,-0.86404228 1.84032819,-0.30802156,0.19319377,3.08443074 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> 3.50546 > <SCORE.INTER> -19.1919 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -6.1299 > <SCORE.INTER.REPUL> 2.21989 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -23.8497 > <SCORE.INTER.norm> -0.456949 > <SCORE.INTRA> 22.7698 > <SCORE.INTRA.DIHEDRAL> 14.3351 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> 1.00395 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0.0230358 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 12.0736 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.542137 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> -0.0724441 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.152495 > <SCORE.SYSTEM.VDW> -0.148692 > <SCORE.SYSTEM.norm> -0.00172486 > <SCORE.heavy> 42 > <SCORE.norm> 0.0834632 $$$$ 1NEM.B rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 67 70 0 0 0 0 0 0 0 0999 V2000 -4.8898 -1.4666 -0.0857 O 0 0 0 0 0 0 -5.7549 -1.0427 -0.0059 H 0 0 0 0 0 0 -4.7092 -2.3865 0.9928 C 0 0 0 0 0 0 -3.5222 -3.3260 0.7854 C 0 0 0 0 0 0 -2.3891 -2.6076 0.3063 O 0 0 0 0 0 0 -3.0040 -3.9834 2.0546 C 0 0 0 0 0 0 -3.9663 -4.9645 2.4481 O 0 0 0 0 0 0 -1.6810 -4.5066 1.5277 C 0 0 0 0 0 0 -1.8561 -5.5881 0.6063 O 0 0 0 0 0 0 -1.0014 -5.8244 0.2200 H 0 0 0 0 0 0 -1.2080 -3.2514 0.7851 C 0 0 0 0 0 0 -4.2301 -5.0570 3.8189 C 0 0 0 0 0 0 -4.8097 -6.4435 4.1303 C 0 0 0 0 0 0 -5.9798 -6.7159 3.2545 N 0 3 0 0 0 0 -6.3482 -7.6322 3.4609 H 0 0 0 0 0 0 -6.6934 -6.0215 3.4202 H 0 0 0 0 0 0 -5.6920 -6.6784 2.2878 H 0 0 0 0 0 0 -5.1734 -6.5619 5.6139 C 0 0 0 0 0 0 -3.9863 -6.6119 6.3942 O 0 0 0 0 0 0 -3.4357 -5.8429 6.1931 H 0 0 0 0 0 0 -6.0371 -5.3809 6.0674 C 0 0 0 0 0 0 -7.3220 -5.4475 5.4619 O 0 0 0 0 0 0 -7.8052 -6.2081 5.8133 H 0 0 0 0 0 0 -5.3519 -4.0700 5.6922 C 0 0 0 0 0 0 -5.1111 -4.0374 4.2720 O 0 0 0 0 0 0 -6.1671 -2.8420 6.0576 C 0 0 0 0 0 0 -6.1380 -1.8210 4.9868 N 0 3 0 0 0 0 -5.6050 -2.1693 4.2044 H 0 0 0 0 0 0 -7.0806 -1.6202 4.6881 H 0 0 0 0 0 0 -5.7091 -0.9781 5.3382 H 0 0 0 0 0 0 1.6661 3.9247 -0.3710 C 0 0 0 0 0 0 -0.5044 0.9920 0.2737 C 0 0 0 0 0 0 -1.4687 1.0746 -0.9072 C 0 0 0 0 0 0 -2.1300 -0.2346 -1.1222 N 0 3 0 0 0 0 -3.0428 -0.2255 -0.6915 H 0 0 0 0 0 0 -2.2269 -0.4038 -2.1118 H 0 0 0 0 0 0 -1.5703 -0.9661 -0.7092 H 0 0 0 0 0 0 -0.7181 1.4741 -2.1706 C 0 0 0 0 0 0 -1.6362 1.6230 -3.2427 O 0 0 0 0 0 0 -1.1539 1.8381 -4.0530 H 0 0 0 0 0 0 0.0257 2.7858 -1.9299 C 0 0 0 0 0 0 0.7846 3.1300 -3.0819 O 0 0 0 0 0 0 1.3243 2.3738 -3.3500 H 0 0 0 0 0 0 0.8540 4.7552 0.5475 N 0 3 0 0 0 0 0.0952 5.1804 0.0348 H 0 0 0 0 0 0 0.4795 4.1748 1.2830 H 0 0 0 0 0 0 1.4335 5.4761 0.9496 H 0 0 0 0 0 0 0.9556 2.6307 -0.7280 C 0 0 0 0 0 0 0.2032 2.2190 0.4313 O 0 0 0 0 0 0 3.0487 -2.2432 2.5925 C 0 0 0 0 0 0 3.7528 -2.7179 3.8058 N 0 3 0 0 0 0 3.1645 -3.3696 4.3028 H 0 0 0 0 0 0 4.6116 -3.1762 3.5389 H 0 0 0 0 0 0 3.9627 -1.9318 4.4022 H 0 0 0 0 0 0 3.2417 -0.7394 2.4329 C 0 0 0 0 0 0 2.5209 -0.2366 1.1899 C 0 0 0 0 0 0 2.7448 1.1990 1.0946 N 0 3 0 0 0 0 3.5935 1.4402 1.5837 H 0 0 0 0 0 0 2.8288 1.4630 0.1239 H 0 0 0 0 0 0 1.9666 1.6886 1.5098 H 0 0 0 0 0 0 1.0301 -0.5495 1.2942 C 0 0 0 0 0 0 0.3599 -0.0959 0.1020 O 0 0 0 0 0 0 0.8010 -2.0575 1.4661 C 0 0 0 0 0 0 -0.6035 -2.3069 1.6659 O 0 0 0 0 0 0 1.5663 -2.6053 2.6681 C 0 0 0 0 0 0 1.4262 -4.0191 2.7156 O 0 0 0 0 0 0 0.4959 -4.2471 2.8493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 64 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 31 48 1 0 0 0 31 44 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 62 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 37 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 48 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 47 1 0 0 0 44 46 1 0 0 0 44 45 1 0 0 0 48 49 1 0 0 0 50 55 1 0 0 0 50 65 1 0 0 0 50 51 1 0 0 0 51 54 1 0 0 0 51 53 1 0 0 0 51 52 1 0 0 0 55 56 1 0 0 0 56 61 1 0 0 0 56 57 1 0 0 0 57 60 1 0 0 0 57 59 1 0 0 0 57 58 1 0 0 0 61 63 1 0 0 0 61 62 1 0 0 0 63 65 1 0 0 0 63 64 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M END > <CHROM.0> 62.34589984 > <CHROM.1> 167.08498099,44.27339810,-139.46852047,-157.86455310,173.64017668,-130.92189345 179.49108235,54.93444547,67.88121562,-137.86378695,2.30319388,87.09950789 -74.48402397,-161.44255364,98.20306978,-177.50226727,-51.07515717,137.06373094 24.40009116,-111.25365755,126.07609919,174.58429038,-1.68353695,-1.87177990 1.74469330,2.19685348,0.10730384,2.44022903 > <Name> 1NEM.B > <RI> 3.89357e+07 > <Rbt.Current_Directory> /tmp/tmpkSNM9f/job_working_directory/000/8/working > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm > <Rbt.Receptor> new.prm > <SCORE> 5.84392 > <SCORE.INTER> -9.67248 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> -3.63949 > <SCORE.INTER.REPUL> 1.60055 > <SCORE.INTER.ROT> 9 > <SCORE.INTER.VDW> -19.7009 > <SCORE.INTER.norm> -0.230297 > <SCORE.INTRA> 15.2238 > <SCORE.INTRA.DIHEDRAL> 28.5755 > <SCORE.INTRA.DIHEDRAL.0> 22.4324 > <SCORE.INTRA.POLAR> -0.654706 > <SCORE.INTRA.POLAR.0> -1.83749 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> 3.16203 > <SCORE.INTRA.VDW.0> -7.61953 > <SCORE.INTRA.norm> 0.362471 > <SCORE.RESTR> 0.198581 > <SCORE.RESTR.CAVITY> 0.198581 > <SCORE.RESTR.norm> 0.00472812 > <SCORE.SYSTEM> 0.0940385 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0.162205 > <SCORE.SYSTEM.POLAR> -0.00193333 > <SCORE.SYSTEM.VDW> 0.0195095 > <SCORE.SYSTEM.norm> 0.00223901 > <SCORE.heavy> 42 > <SCORE.norm> 0.139141 $$$$