autodock_vina: test-data/ligand2_docked

annotate test-data/ligand2_docked_flex.pdbqt @ 9:90ea16534012 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"

author	bgruening
date	Tue, 21 Dec 2021 14:18:33 +0000
parents
children

rev	line source
9 90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	1 MODEL 1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	2 REMARK VINA RESULT: -7.600 0.000 0.000
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	3 REMARK INTER + INTRA: -10.239
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	4 REMARK INTER: -8.955
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	5 REMARK INTRA: -1.284
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	6 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	7 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	8 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	9 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	10 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	11 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	12 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	13 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	14 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	15 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	16 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	17 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	18 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	19 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	20 ATOM 1 C UNL 1 12.578 60.281 13.517 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	21 ATOM 2 C UNL 1 16.834 57.607 13.652 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	22 ATOM 3 C UNL 1 13.320 59.001 13.210 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	23 ATOM 4 C UNL 1 14.660 58.855 13.539 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	24 ATOM 5 C UNL 1 15.377 57.693 13.265 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	25 ATOM 6 C UNL 1 14.694 56.642 12.630 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	26 ATOM 7 C UNL 1 13.340 56.755 12.276 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	27 ATOM 8 C UNL 1 12.683 57.945 12.576 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	28 ATOM 9 C UNL 1 12.592 55.648 11.585 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	29 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	30 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	31 ATOM 10 C UNL 1 15.391 54.319 13.082 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	32 ATOM 11 N UNL 1 15.388 55.429 12.321 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	33 ATOM 12 O UNL 1 14.594 54.076 13.979 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	34 ATOM 13 H UNL 1 15.906 55.404 11.484 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	35 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	36 ATOM 14 C UNL 1 16.496 53.337 12.809 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	37 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	38 ATOM 15 C UNL 1 18.075 54.029 14.409 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	39 ATOM 16 O UNL 1 17.777 53.875 13.023 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	40 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	41 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	42 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	43 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	44 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	45 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	46 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	47 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	48 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	49 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	50 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	51 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	52 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	53 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	54 ATOM 3 CG2 THR A 315 13.598 51.712 10.433 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	55 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	56 ATOM 4 OG1 THR A 315 14.615 53.704 9.553 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	57 ATOM 5 HG1 THR A 315 15.138 53.432 8.955 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	58 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	59 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	60 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	61 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	62 MODEL 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	63 REMARK VINA RESULT: -7.516 1.384 2.651
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	64 REMARK INTER + INTRA: -10.141
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	65 REMARK INTER: -9.075
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	66 REMARK INTRA: -1.066
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	67 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	68 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	69 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	70 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	71 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	72 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	73 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	74 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	75 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	76 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	77 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	78 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	79 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	80 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	81 ATOM 1 C UNL 1 13.037 60.038 13.137 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	82 ATOM 2 C UNL 1 13.429 55.125 12.138 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	83 ATOM 3 C UNL 1 13.874 58.781 13.102 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	84 ATOM 4 C UNL 1 13.339 57.577 12.665 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	85 ATOM 5 C UNL 1 14.080 56.398 12.626 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	86 ATOM 6 C UNL 1 15.417 56.456 13.051 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	87 ATOM 7 C UNL 1 15.992 57.653 13.505 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	88 ATOM 8 C UNL 1 15.196 58.795 13.522 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	89 ATOM 9 C UNL 1 17.418 57.737 13.977 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	90 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	91 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	92 ATOM 10 C UNL 1 16.829 54.757 11.951 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	93 ATOM 11 N UNL 1 16.219 55.269 13.036 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	94 ATOM 12 O UNL 1 17.032 55.360 10.905 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	95 ATOM 13 H UNL 1 16.333 54.789 13.888 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	96 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	97 ATOM 14 C UNL 1 17.249 53.317 12.051 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	98 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	99 ATOM 15 C UNL 1 15.728 52.068 13.339 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	100 ATOM 16 O UNL 1 16.163 52.424 12.029 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	101 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	102 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	103 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	104 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	105 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	106 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	107 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	108 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	109 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	110 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	111 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	112 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	113 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	114 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	115 ATOM 3 CG2 THR A 315 13.324 51.748 10.489 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	116 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	117 ATOM 4 OG1 THR A 315 14.746 53.463 9.588 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	118 ATOM 5 HG1 THR A 315 15.272 52.972 9.154 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	119 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	120 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	121 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	122 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	123 MODEL 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	124 REMARK VINA RESULT: -6.774 2.889 5.304
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	125 REMARK INTER + INTRA: -9.269
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	126 REMARK INTER: -8.046
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	127 REMARK INTRA: -1.224
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	128 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	129 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	130 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	131 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	132 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	133 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	134 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	135 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	136 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	137 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	138 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	139 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	140 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	141 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	142 ATOM 1 C UNL 1 15.017 53.572 13.116 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	143 ATOM 2 C UNL 1 16.257 58.441 13.326 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	144 ATOM 3 C UNL 1 14.640 55.020 12.906 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	145 ATOM 4 C UNL 1 15.541 56.040 13.181 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	146 ATOM 5 C UNL 1 15.225 57.385 13.004 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	147 ATOM 6 C UNL 1 13.940 57.695 12.530 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	148 ATOM 7 C UNL 1 13.000 56.692 12.247 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	149 ATOM 8 C UNL 1 13.378 55.367 12.447 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	150 ATOM 9 C UNL 1 11.615 57.000 11.750 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	151 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	152 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	153 ATOM 10 C UNL 1 12.984 59.848 13.265 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	154 ATOM 11 N UNL 1 13.565 59.064 12.338 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	155 ATOM 12 O UNL 1 12.953 59.616 14.467 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	156 ATOM 13 H UNL 1 13.747 59.464 11.457 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	157 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	158 ATOM 14 C UNL 1 12.295 61.080 12.747 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	159 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	160 ATOM 15 C UNL 1 12.189 63.385 13.197 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	161 ATOM 16 O UNL 1 12.115 62.066 13.732 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	162 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	163 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	164 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	165 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	166 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	167 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	168 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	169 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	170 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	171 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	172 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	173 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	174 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	175 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	176 ATOM 3 CG2 THR A 315 13.529 51.716 10.449 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	177 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	178 ATOM 4 OG1 THR A 315 14.652 53.646 9.560 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	179 ATOM 5 HG1 THR A 315 15.143 53.372 10.184 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	180 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	181 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	182 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	183 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	184 MODEL 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	185 REMARK VINA RESULT: -6.724 3.116 5.861
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	186 REMARK INTER + INTRA: -9.211
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	187 REMARK INTER: -7.984
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	188 REMARK INTRA: -1.226
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	189 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	190 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	191 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	192 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	193 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	194 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	195 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	196 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	197 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	198 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	199 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	200 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	201 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	202 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	203 ATOM 1 C UNL 1 14.582 53.941 12.916 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	204 ATOM 2 C UNL 1 11.302 57.499 11.550 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	205 ATOM 3 C UNL 1 14.245 55.405 12.750 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	206 ATOM 4 C UNL 1 13.009 55.802 12.261 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	207 ATOM 5 C UNL 1 12.667 57.142 12.089 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	208 ATOM 6 C UNL 1 13.628 58.107 12.430 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	209 ATOM 7 C UNL 1 14.891 57.744 12.922 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	210 ATOM 8 C UNL 1 15.171 56.387 13.068 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	211 ATOM 9 C UNL 1 15.941 58.759 13.283 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	212 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	213 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	214 ATOM 10 C UNL 1 12.708 60.272 13.175 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	215 ATOM 11 N UNL 1 13.328 59.498 12.265 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	216 ATOM 12 O UNL 1 12.572 59.998 14.360 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	217 ATOM 13 H UNL 1 13.595 59.921 11.418 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	218 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	219 ATOM 14 C UNL 1 12.116 61.552 12.654 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	220 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	221 ATOM 15 C UNL 1 12.445 63.865 12.928 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	222 ATOM 16 O UNL 1 12.207 62.614 13.570 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	223 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	224 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	225 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	226 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	227 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	228 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	229 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	230 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	231 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	232 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	233 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	234 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	235 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	236 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	237 ATOM 3 CG2 THR A 315 13.511 51.718 10.452 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	238 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	239 ATOM 4 OG1 THR A 315 14.662 53.630 9.562 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	240 ATOM 5 HG1 THR A 315 14.659 54.192 8.938 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	241 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	242 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	243 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	244 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	245 MODEL 5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	246 REMARK VINA RESULT: -6.332 7.573 9.922
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	247 REMARK INTER + INTRA: -8.749
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	248 REMARK INTER: -7.535
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	249 REMARK INTRA: -1.214
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	250 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	251 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	252 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	253 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	254 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	255 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	256 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	257 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	258 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	259 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	260 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	261 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	262 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	263 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	264 ATOM 1 C UNL 1 13.699 44.623 20.823 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	265 ATOM 2 C UNL 1 16.715 47.263 17.785 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	266 ATOM 3 C UNL 1 13.946 45.858 19.988 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	267 ATOM 4 C UNL 1 15.134 46.024 19.290 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	268 ATOM 5 C UNL 1 15.397 47.152 18.517 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	269 ATOM 6 C UNL 1 14.407 48.146 18.458 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	270 ATOM 7 C UNL 1 13.195 48.017 19.154 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	271 ATOM 8 C UNL 1 12.996 46.866 19.911 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	272 ATOM 9 C UNL 1 12.125 49.073 19.116 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	273 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	274 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	275 ATOM 10 C UNL 1 14.361 49.460 16.370 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	276 ATOM 11 N UNL 1 14.633 49.328 17.681 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	277 ATOM 12 O UNL 1 13.632 48.720 15.722 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	278 ATOM 13 H UNL 1 15.018 50.107 18.144 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	279 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	280 ATOM 14 C UNL 1 15.051 50.596 15.666 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	281 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	282 ATOM 15 C UNL 1 14.959 52.868 15.067 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	283 ATOM 16 O UNL 1 14.464 51.845 15.928 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	284 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	285 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	286 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	287 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	288 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	289 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	290 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	291 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	292 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	293 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	294 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	295 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	296 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	297 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	298 ATOM 3 CG2 THR A 315 13.497 51.719 10.455 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	299 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	300 ATOM 4 OG1 THR A 315 14.668 53.619 9.564 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	301 ATOM 5 HG1 THR A 315 14.900 53.767 10.358 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	302 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	303 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	304 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	305 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	306 MODEL 6
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	307 REMARK VINA RESULT: -6.052 2.472 5.340
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	308 REMARK INTER + INTRA: -8.420
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	309 REMARK INTER: -7.426
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	310 REMARK INTRA: -0.994
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	311 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	312 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	313 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	314 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	315 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	316 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	317 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	318 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	319 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	320 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	321 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	322 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	323 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	324 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	325 ATOM 1 C UNL 1 17.928 54.538 14.481 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	326 ATOM 2 C UNL 1 13.376 54.834 12.366 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	327 ATOM 3 C UNL 1 16.836 55.375 13.858 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	328 ATOM 4 C UNL 1 15.656 54.795 13.413 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	329 ATOM 5 C UNL 1 14.631 55.535 12.828 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	330 ATOM 6 C UNL 1 14.824 56.920 12.695 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	331 ATOM 7 C UNL 1 16.005 57.542 13.128 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	332 ATOM 8 C UNL 1 16.992 56.744 13.701 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	333 ATOM 9 C UNL 1 16.239 59.021 12.984 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	334 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	335 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	336 ATOM 10 C UNL 1 12.924 58.493 12.763 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	337 ATOM 11 N UNL 1 13.802 57.724 12.094 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	338 ATOM 12 O UNL 1 13.041 58.846 13.930 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	339 ATOM 13 H UNL 1 13.737 57.714 11.112 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	340 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	341 ATOM 14 C UNL 1 11.695 58.905 12.001 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	342 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	343 ATOM 15 C UNL 1 10.966 61.129 12.229 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	344 ATOM 16 O UNL 1 11.773 60.213 11.493 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	345 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	346 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	347 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	348 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	349 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	350 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	351 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	352 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	353 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	354 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	355 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	356 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	357 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	358 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	359 ATOM 3 CG2 THR A 315 13.351 51.742 10.484 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	360 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	361 ATOM 4 OG1 THR A 315 14.735 53.488 9.583 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	362 ATOM 5 HG1 THR A 315 15.010 53.601 8.798 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	363 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	364 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	365 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	366 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	367 MODEL 7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	368 REMARK VINA RESULT: -5.678 7.860 9.796
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	369 REMARK INTER + INTRA: -7.981
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	370 REMARK INTER: -6.637
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	371 REMARK INTRA: -1.344
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	372 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	373 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	374 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	375 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	376 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	377 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	378 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	379 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	380 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	381 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	382 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	383 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	384 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	385 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	386 ATOM 1 C UNL 1 15.192 51.229 15.241 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	387 ATOM 2 C UNL 1 12.172 48.623 18.303 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	388 ATOM 3 C UNL 1 15.011 50.133 16.266 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	389 ATOM 4 C UNL 1 13.762 49.860 16.808 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	390 ATOM 5 C UNL 1 13.560 48.863 17.758 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	391 ATOM 6 C UNL 1 14.679 48.119 18.169 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	392 ATOM 7 C UNL 1 15.958 48.370 17.648 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	393 ATOM 8 C UNL 1 16.092 49.384 16.703 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	394 ATOM 9 C UNL 1 17.173 47.595 18.082 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	395 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	396 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	397 ATOM 10 C UNL 1 14.769 47.222 20.465 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	398 ATOM 11 N UNL 1 14.525 47.087 19.149 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	399 ATOM 12 O UNL 1 14.874 48.288 21.058 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	400 ATOM 13 H UNL 1 14.215 46.207 18.835 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	401 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	402 ATOM 14 C UNL 1 14.959 45.944 21.234 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	403 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	404 ATOM 15 C UNL 1 17.275 45.538 21.205 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	405 ATOM 16 O UNL 1 15.993 45.142 20.722 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	406 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	407 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	408 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	409 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	410 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	411 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	412 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	413 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	414 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	415 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	416 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	417 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	418 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	419 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	420 ATOM 3 CG2 THR A 315 13.591 51.713 10.435 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	421 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	422 ATOM 4 OG1 THR A 315 14.619 53.698 9.554 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	423 ATOM 5 HG1 THR A 315 15.217 53.309 9.997 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	424 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	425 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	426 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	427 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	428 MODEL 8
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	429 REMARK VINA RESULT: -5.677 7.869 9.649
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	430 REMARK INTER + INTRA: -7.980
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	431 REMARK INTER: -6.628
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	432 REMARK INTRA: -1.351
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	433 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	434 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	435 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	436 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	437 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	438 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	439 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	440 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	441 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	442 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	443 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	444 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	445 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	446 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	447 ATOM 1 C UNL 1 15.224 51.234 15.258 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	448 ATOM 2 C UNL 1 17.260 47.627 18.110 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	449 ATOM 3 C UNL 1 15.058 50.145 16.293 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	450 ATOM 4 C UNL 1 16.147 49.405 16.733 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	451 ATOM 5 C UNL 1 16.030 48.390 17.679 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	452 ATOM 6 C UNL 1 14.750 48.124 18.192 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	453 ATOM 7 C UNL 1 13.624 48.846 17.767 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	454 ATOM 8 C UNL 1 13.809 49.846 16.816 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	455 ATOM 9 C UNL 1 12.242 48.571 18.293 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	456 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	457 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	458 ATOM 10 C UNL 1 14.805 47.210 20.483 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	459 ATOM 11 N UNL 1 14.576 47.086 19.163 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	460 ATOM 12 O UNL 1 14.911 48.270 21.085 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	461 ATOM 13 H UNL 1 14.264 46.210 18.839 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	462 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	463 ATOM 14 C UNL 1 14.976 45.924 21.245 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	464 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	465 ATOM 15 C UNL 1 17.250 45.349 21.091 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	466 ATOM 16 O UNL 1 15.921 45.061 20.664 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	467 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	468 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	469 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	470 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	471 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	472 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	473 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	474 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	475 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	476 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	477 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	478 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	479 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	480 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	481 ATOM 3 CG2 THR A 315 13.581 51.713 10.437 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	482 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	483 ATOM 4 OG1 THR A 315 14.624 53.690 9.555 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	484 ATOM 5 HG1 THR A 315 15.256 53.241 9.877 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	485 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	486 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	487 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	488 ENDMDL
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	489 MODEL 9
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	490 REMARK VINA RESULT: -5.286 9.402 11.353
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	491 REMARK INTER + INTRA: -7.520
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	492 REMARK INTER: -6.213
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	493 REMARK INTRA: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	494 REMARK UNBOUND: -1.307
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	495 REMARK Name =
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	496 REMARK 7 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	497 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	498 REMARK 1 A between atoms: C_1 and C_5
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	499 REMARK 2 A between atoms: C_2 and C_12
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	500 REMARK 3 A between atoms: C_2 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	501 REMARK 4 A between atoms: C_3 and O_15
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	502 REMARK 5 A between atoms: C_4 and C_7
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	503 REMARK 6 A between atoms: C_8 and N_13
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	504 REMARK 7 A between atoms: C_9 and C_11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	505 REMARK x y z vdW Elec q Type
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	506 REMARK _______ _______ _______ _____ _____ ______ ____
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	507 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	508 ATOM 1 C UNL 1 11.856 48.979 18.744 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	509 ATOM 2 C UNL 1 13.773 45.019 21.179 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	510 ATOM 3 C UNL 1 13.043 48.105 19.072 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	511 ATOM 4 C UNL 1 12.915 47.013 19.920 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	512 ATOM 5 C UNL 1 13.989 46.190 20.249 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	513 ATOM 6 C UNL 1 15.239 46.498 19.689 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	514 ATOM 7 C UNL 1 15.410 47.596 18.833 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	515 ATOM 8 C UNL 1 14.297 48.381 18.546 0.00 0.00 +0.000 A
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	516 ATOM 9 C UNL 1 16.743 47.953 18.232 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	517 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	518 BRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	519 ATOM 10 C UNL 1 17.284 45.954 20.959 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	520 ATOM 11 N UNL 1 16.377 45.685 20.002 0.00 0.00 +0.000 N
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	521 ATOM 12 O UNL 1 17.128 46.749 21.877 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	522 ATOM 13 H UNL 1 16.505 44.864 19.475 0.00 0.00 +0.000 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	523 BRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	524 ATOM 14 C UNL 1 18.597 45.231 20.842 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	525 BRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	526 ATOM 15 C UNL 1 19.944 46.262 19.214 0.00 0.00 +0.000 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	527 ATOM 16 O UNL 1 19.682 46.092 20.604 0.00 0.00 +0.000 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	528 ENDBRANCH 14 16
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	529 ENDBRANCH 10 14
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	530 ENDBRANCH 6 11
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	531 TORSDOF 3
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	532 BEGIN_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	533 REMARK 2 active torsions:
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	534 REMARK status: ('A' for Active; 'I' for Inactive)
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	535 REMARK 1 A between atoms: CA and CB
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	536 REMARK 2 A between atoms: CB and OG1
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	537 ROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	538 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	539 ENDROOT
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	540 BRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	541 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	542 ATOM 3 CG2 THR A 315 13.553 51.714 10.443 1.00 42.73 0.042 C
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	543 BRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	544 ATOM 4 OG1 THR A 315 14.639 53.667 9.558 1.00 47.20 -0.393 OA
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	545 ATOM 5 HG1 THR A 315 15.256 53.219 9.205 1.00 47.20 0.210 HD
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	546 ENDBRANCH 2 4
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	547 ENDBRANCH 1 2
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	548 END_RES THR A 315
90ea16534012 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea" bgruening parents: diff changeset	549 ENDMDL

Mercurial > repos > bgruening > autodock_vina

annotate test-data/ligand2_docked_flex.pdbqt @ 9:90ea16534012 draft default tip