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docked_10167806.pdbqt
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docked_10167806.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.1 0.000 0.000
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 10.665 0.375 24.609 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 9.958 0.397 23.257 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 8.572 0.781 23.346 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 7.696 -0.190 23.944 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 7.750 -1.513 23.143 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 9.206 -2.009 23.042 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 10.102 -0.915 22.469 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 9.725 -0.692 21.098 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 9.001 -1.313 20.885 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 9.696 -2.471 24.304 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 9.025 -3.047 24.713 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 6.879 -2.504 23.747 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 5.932 -3.039 22.812 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 4.810 -3.641 23.456 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 5.028 -4.905 24.103 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 5.776 -5.902 23.200 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 7.005 -5.297 22.503 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 6.641 -3.981 21.820 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 5.799 -4.240 20.690 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 5.471 -5.160 20.790 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 8.099 -5.138 23.394 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 7.841 -5.493 24.271 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 4.854 -6.323 22.175 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 5.228 -6.053 21.316 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 5.628 -4.750 25.503 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 4.721 -4.147 26.426 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 5.221 -3.912 27.226 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 6.328 0.308 23.956 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.801 0.729 25.172 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.071 -0.230 26.075 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 5.071 -1.435 25.862 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 4.357 0.326 27.233 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 4.534 1.671 27.522 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 3.878 2.249 28.610 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 3.058 1.465 29.413 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 2.873 0.114 29.145 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 5.357 2.491 26.794 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 3.520 -0.455 28.051 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 5.962 2.000 25.645 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 6.767 3.047 24.974 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 8.004 3.473 25.484 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 8.797 4.395 24.780 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 8.369 4.865 23.549 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 7.110 4.519 23.075 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 6.287 3.665 23.812 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 6.747 4.943 21.823 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 7.484 5.487 21.484 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 9.227 5.594 22.776 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 9.641 4.951 22.169 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 3.307 -1.778 27.787 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 4.121 -2.201 27.473 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 2.397 1.980 30.485 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 2.998 2.538 31.005 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 2
REMARK VINA RESULT: -6.9 1.839 6.709
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 10.488 -0.968 21.977 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 10.101 -0.884 23.450 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 8.690 -1.072 23.678 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 7.843 0.008 23.251 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 8.250 1.315 23.974 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 9.745 1.604 23.738 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 10.589 0.398 24.141 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 10.497 0.237 25.568 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 10.145 1.070 25.938 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 10.003 1.987 22.383 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 10.502 1.275 21.943 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 7.408 2.414 23.539 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 7.414 3.505 24.470 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 6.139 3.709 25.078 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 5.109 4.288 24.262 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 5.594 5.541 23.510 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 6.956 5.354 22.822 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 7.976 4.773 23.798 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 8.312 5.754 24.786 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 8.145 6.631 24.378 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 6.854 4.570 21.643 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 7.693 4.076 21.522 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 5.736 6.593 24.484 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 6.688 6.697 24.666 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 4.414 3.251 23.376 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 4.543 1.922 23.880 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 5.133 1.431 23.283 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 6.451 -0.295 23.555 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.170 -1.516 24.156 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.978 -2.761 23.330 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 6.237 -2.782 22.134 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 5.473 -3.964 24.007 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 5.362 -3.933 25.390 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 4.886 -5.048 26.081 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 4.539 -6.195 25.379 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 4.649 -6.250 23.995 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 5.722 -2.848 26.146 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 5.113 -5.130 23.308 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 6.112 -1.676 25.511 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 6.411 -0.609 26.493 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 7.611 -0.586 27.222 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 7.918 0.487 28.076 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 7.041 1.556 28.173 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 5.813 1.506 27.523 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 5.473 0.402 26.739 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 5.002 2.608 27.582 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 4.923 2.853 28.525 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 7.432 2.684 28.835 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 8.292 2.931 28.444 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 5.191 -5.191 21.946 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 6.063 -4.899 21.638 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 4.070 -7.309 26.006 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 4.693 -7.582 26.700 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.6 2.642 7.339
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.996 2.400 29.145 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 3.893 2.526 28.099 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 4.059 1.624 26.988 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 5.138 1.938 26.089 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 4.937 3.355 25.499 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 4.792 4.384 26.637 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 3.684 3.963 27.598 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 2.426 4.049 26.904 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 2.619 4.113 25.948 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 6.029 4.584 27.330 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 6.512 3.738 27.366 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 6.027 3.686 24.601 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 5.568 3.999 23.279 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 6.639 4.117 22.344 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 7.463 5.290 22.437 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 6.632 6.583 22.525 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 5.479 6.503 23.539 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 4.653 5.239 23.315 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 3.919 5.352 22.089 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 4.345 6.070 21.573 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 5.940 6.595 24.879 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 5.454 5.940 25.423 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 6.056 6.808 21.223 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 6.401 6.118 20.627 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 8.544 5.161 23.514 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 9.843 5.509 23.034 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 9.731 6.105 22.274 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 5.185 0.969 25.003 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.800 -0.253 25.251 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.040 -1.390 25.883 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 3.827 -1.343 26.033 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 5.802 -2.570 26.312 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 7.143 -2.642 25.962 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 7.912 -3.741 26.346 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 7.325 -4.772 27.069 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 5.982 -4.724 27.424 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 7.775 -1.679 25.219 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 5.221 -3.619 27.049 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 7.090 -0.517 24.888 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 7.954 0.417 24.132 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 9.023 1.096 24.739 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 9.891 1.902 23.982 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 9.712 1.999 22.611 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 8.610 1.402 22.012 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 7.701 0.668 22.777 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 8.502 1.458 20.647 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 9.025 2.229 20.353 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 10.671 2.608 21.853 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 11.133 1.885 21.387 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 3.910 -3.575 27.428 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 3.822 -3.748 28.378 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 8.031 -5.865 27.467 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 8.024 -5.926 28.437 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.6 2.092 6.820
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 4.574 -5.175 23.052 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 5.929 -5.319 23.738 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 6.046 -4.527 24.936 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 6.144 -3.106 24.734 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 7.374 -2.782 23.853 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 7.295 -3.567 22.528 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 7.120 -5.057 22.803 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 8.325 -5.550 23.415 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 8.822 -4.780 23.755 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 6.254 -3.070 21.681 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 5.397 -3.193 22.128 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 7.474 -1.352 23.633 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 8.764 -0.964 23.140 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 9.771 -1.016 24.150 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 9.743 0.010 25.156 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 9.608 1.418 24.549 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 8.518 1.520 23.470 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 8.676 0.405 22.440 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 9.849 0.639 21.651 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 9.969 -0.155 21.086 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 7.213 1.533 24.031 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 6.657 2.156 23.516 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 10.869 1.737 23.929 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 11.408 0.925 23.926 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 8.741 -0.294 26.273 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 7.991 0.854 26.666 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 7.232 0.550 27.193 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 6.279 -2.425 26.014 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.139 -1.854 26.568 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 4.721 -0.452 26.210 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 5.257 0.162 25.297 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 3.638 0.163 26.989 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 2.953 -0.637 27.894 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 1.917 -0.102 28.660 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 1.564 1.233 28.502 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 2.232 2.049 27.597 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 3.225 -1.969 28.071 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 3.273 1.514 26.843 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 4.306 -2.535 27.409 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 4.465 -3.963 27.769 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 3.841 -4.987 27.038 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 4.084 -6.339 27.336 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 4.980 -6.667 28.341 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 5.537 -5.666 29.126 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 5.234 -4.325 28.883 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 6.472 -6.020 30.063 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 6.498 -5.301 30.724 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 5.371 -7.967 28.489 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 6.347 -7.947 28.494 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 3.937 2.336 25.978 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 3.318 2.932 25.528 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 0.561 1.802 29.225 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 0.799 1.812 30.167 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.5 2.300 6.640
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.171 -5.288 22.486 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 7.371 -4.811 23.921 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 6.325 -3.932 24.379 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 6.318 -2.618 23.795 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 7.664 -1.908 24.079 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 8.834 -2.776 23.576 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 8.750 -4.179 24.170 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 8.984 -4.085 25.587 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 8.493 -3.308 25.918 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 8.882 -2.821 22.146 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 9.068 -3.735 21.864 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 7.671 -0.585 23.484 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 8.669 0.267 24.062 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 8.307 1.646 24.007 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 8.366 2.289 22.724 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 9.694 2.015 21.995 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 10.111 0.535 22.013 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 10.045 -0.024 23.432 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 11.089 0.553 24.227 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 11.509 -0.187 24.717 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 9.343 -0.245 21.109 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 8.661 0.330 20.700 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 10.718 2.766 22.678 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 11.295 2.126 23.134 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 7.117 2.025 21.879 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 5.974 2.737 22.351 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 5.973 3.614 21.932 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 5.231 -1.826 24.354 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.501 -1.060 25.483 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.569 0.442 25.403 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 5.217 1.046 24.399 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 6.068 1.171 26.578 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 6.289 0.451 27.744 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 6.764 1.095 28.887 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 7.001 2.464 28.857 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 6.781 3.204 27.702 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 6.040 -0.892 27.853 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 6.318 2.555 26.560 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 5.657 -1.606 26.725 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 5.486 -3.044 27.035 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 4.234 -3.675 26.966 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 4.109 -5.060 27.167 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 5.243 -5.821 27.402 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 6.475 -5.198 27.557 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 6.587 -3.812 27.437 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 7.586 -5.985 27.717 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 8.081 -5.626 28.479 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 5.149 -7.183 27.390 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 4.961 -7.424 26.462 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 6.131 3.292 25.425 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 6.829 3.959 25.330 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 7.465 3.138 29.944 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 7.280 4.087 29.846 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.4 2.474 6.911
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.072 1.158 30.164 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 5.686 1.356 29.558 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 5.387 0.418 28.505 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 6.106 0.616 27.275 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 5.818 2.031 26.718 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 6.156 3.095 27.781 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 5.424 2.794 29.086 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 4.013 2.975 28.865 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 3.567 2.136 29.094 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 7.568 3.201 27.993 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 8.029 2.657 27.329 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 6.549 2.245 25.483 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 6.063 3.379 24.751 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 5.544 3.021 23.472 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 6.495 2.656 22.459 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 7.648 3.670 22.348 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 8.249 4.066 23.706 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 7.148 4.471 24.683 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 6.575 5.719 24.275 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 6.153 6.107 25.072 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 9.074 3.043 24.243 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 9.206 3.216 25.199 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 7.111 4.862 21.742 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 7.229 4.779 20.778 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 6.947 1.198 22.578 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 6.068 0.415 23.386 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 5.767 -0.342 22.854 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 5.699 -0.378 26.291 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.892 -1.718 26.606 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 4.869 -2.482 27.405 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 3.766 -2.012 27.648 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 5.233 -3.822 27.884 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 6.425 -4.372 27.434 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 6.818 -5.642 27.860 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 6.001 -6.360 28.725 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 4.800 -5.831 29.182 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 7.258 -3.735 26.552 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 4.418 -4.558 28.764 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 6.970 -2.432 26.167 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 8.010 -1.902 25.255 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 8.108 -2.320 23.918 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 9.038 -1.732 23.043 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 9.845 -0.701 23.496 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 9.817 -0.337 24.836 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 8.951 -0.976 25.725 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 10.576 0.733 25.235 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 11.484 0.572 24.913 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 10.595 0.004 22.599 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 10.399 0.944 22.777 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 3.248 -4.042 29.242 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 3.229 -4.076 30.212 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 6.339 -7.601 29.169 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 5.662 -7.925 29.786 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.3 2.767 5.884
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.036 1.850 28.701 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 6.550 1.991 28.824 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 7.130 2.810 27.791 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 7.152 2.227 26.476 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 7.945 0.899 26.501 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 7.351 -0.050 27.561 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 7.285 0.645 28.918 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 8.630 0.866 29.379 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 9.129 1.285 28.650 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 6.066 -0.543 27.169 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 5.441 0.204 27.124 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 7.962 0.297 25.181 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 9.050 -0.622 25.014 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 10.208 -0.001 24.457 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 10.160 0.341 23.063 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 9.658 -0.825 22.192 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 8.398 -1.509 22.749 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 8.584 -1.859 24.223 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 9.538 -2.921 24.350 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 9.357 -3.358 25.211 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 7.232 -0.726 22.541 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 6.657 -1.188 21.894 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 10.709 -1.810 22.153 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 10.290 -2.689 22.201 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 9.442 1.670 22.811 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 9.837 2.285 21.585 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 10.688 1.898 21.317 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 7.780 3.142 25.532 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.956 4.013 24.828 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.488 3.723 24.655 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 4.937 2.820 25.270 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 4.726 4.567 23.724 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 5.359 5.679 23.188 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 4.680 6.512 22.297 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 3.362 6.231 21.962 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 2.707 5.126 22.493 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 6.644 6.035 23.506 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 3.392 4.291 23.372 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 7.402 5.195 24.310 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 8.773 5.725 24.495 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 9.135 6.466 25.632 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 10.464 6.875 25.835 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 11.438 6.512 24.919 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 11.079 5.854 23.749 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 9.746 5.518 23.509 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 12.074 5.448 22.900 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 12.472 4.646 23.292 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 12.753 6.729 25.220 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 12.900 7.683 25.074 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 2.743 3.195 23.864 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 2.723 3.214 24.834 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 2.656 7.012 21.099 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 2.226 6.456 20.429 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.3 2.221 7.368
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.044 0.398 29.259 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 3.883 0.212 28.287 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 4.306 -0.171 26.964 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 4.962 0.857 26.201 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 4.024 2.077 26.043 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 3.562 2.570 27.429 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 2.940 1.423 28.220 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 1.714 1.039 27.573 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 1.352 0.270 28.056 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 4.633 3.181 28.156 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 5.364 3.372 27.542 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 4.682 3.124 25.285 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 3.751 4.065 24.732 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 3.653 3.964 23.312 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 4.758 4.463 22.542 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 5.193 5.871 22.990 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 5.331 6.014 24.515 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 4.082 5.489 25.218 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 2.980 6.370 24.969 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 2.167 5.822 25.019 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 6.509 5.391 25.004 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 6.291 4.469 25.259 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 4.173 6.791 22.554 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 3.334 6.513 22.964 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 5.903 3.452 22.440 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 5.462 2.104 22.601 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 6.209 1.584 22.945 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 5.318 0.352 24.881 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.220 -0.704 24.813 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.761 -2.128 24.991 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 4.573 -2.418 25.021 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 6.789 -3.169 25.122 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 8.112 -2.807 24.908 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 9.127 -3.758 25.022 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 8.806 -5.073 25.335 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 7.488 -5.457 25.546 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 8.494 -1.538 24.559 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 6.479 -4.503 25.444 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 7.542 -0.527 24.524 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 8.157 0.775 24.178 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 8.181 1.848 25.083 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 8.856 3.041 24.772 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 9.537 3.148 23.570 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 9.450 2.127 22.632 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 8.713 0.974 22.907 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 10.193 2.233 21.485 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 10.582 1.352 21.316 0.00 0.00 +0.292 HD
ENDBRANCH 44 46
BRANCH 43 48
ATOM 48 O UNL 1 10.359 4.218 23.360 0.00 0.00 -0.503 OA
ATOM 49 H UNL 1 11.251 3.916 23.616 0.00 0.00 +0.292 HD
ENDBRANCH 43 48
ENDBRANCH 39 40
BRANCH 38 50
ATOM 50 O UNL 1 5.191 -4.892 25.680 0.00 0.00 -0.506 OA
ATOM 51 H UNL 1 5.107 -5.284 26.563 0.00 0.00 +0.292 HD
ENDBRANCH 38 50
BRANCH 35 52
ATOM 52 O UNL 1 9.759 -6.037 25.457 0.00 0.00 -0.507 OA
ATOM 53 H UNL 1 9.360 -6.913 25.323 0.00 0.00 +0.292 HD
ENDBRANCH 35 52
ENDBRANCH 28 29
ENDBRANCH 4 28
TORSDOF 16
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.2 1.945 6.638
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_4 and O_53
REMARK 3 A between atoms: C_6 and O_52
REMARK 4 A between atoms: C_8 and O_35
REMARK 5 A between atoms: C_10 and O_13
REMARK 6 A between atoms: O_13 and C_14
REMARK 7 A between atoms: C_15 and C_27
REMARK 8 A between atoms: C_19 and O_26
REMARK 9 A between atoms: C_21 and O_25
REMARK 10 A between atoms: C_29 and O_34
REMARK 11 A between atoms: C_30 and O_33
REMARK 12 A between atoms: O_35 and C_36
REMARK 13 A between atoms: C_38 and O_51
REMARK 14 A between atoms: C_40 and O_50
REMARK 15 A between atoms: C_42 and O_49
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.383 3.128 22.268 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 6.050 3.345 23.623 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 6.625 2.142 24.171 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 5.683 1.160 24.636 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 4.780 1.772 25.733 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 4.095 3.046 25.201 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 5.135 4.021 24.656 0.00 0.00 +0.174 C
ENDROOT
BRANCH 7 8
ATOM 8 O UNL 1 5.929 4.499 25.757 0.00 0.00 -0.387 OA
ATOM 9 H UNL 1 6.517 5.201 25.416 0.00 0.00 +0.210 HD
ENDBRANCH 7 8
BRANCH 6 10
ATOM 10 O UNL 1 3.104 2.742 24.214 0.00 0.00 -0.386 OA
ATOM 11 H UNL 1 3.196 1.808 23.951 0.00 0.00 +0.210 HD
ENDBRANCH 6 10
BRANCH 5 12
ATOM 12 O UNL 1 3.818 0.791 26.199 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 3.064 1.260 27.326 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 3.637 0.860 28.570 0.00 0.00 -0.341 OA
ATOM 15 C UNL 1 3.504 -0.523 28.937 0.00 0.00 +0.178 C
ATOM 16 C UNL 1 2.061 -1.033 28.778 0.00 0.00 +0.177 C
ATOM 17 C UNL 1 1.414 -0.640 27.440 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 1.585 0.855 27.180 0.00 0.00 +0.201 C
BRANCH 18 19
ATOM 19 O UNL 1 0.771 1.600 28.094 0.00 0.00 -0.384 OA
ATOM 20 H UNL 1 0.828 1.139 28.959 0.00 0.00 +0.210 HD
ENDBRANCH 18 19
BRANCH 17 21
ATOM 21 O UNL 1 1.909 -1.418 26.360 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 1.407 -2.259 26.325 0.00 0.00 +0.210 HD
ENDBRANCH 17 21
BRANCH 16 23
ATOM 23 O UNL 1 1.280 -0.438 29.833 0.00 0.00 -0.386 OA
ATOM 24 H UNL 1 0.441 -0.930 29.890 0.00 0.00 +0.210 HD
ENDBRANCH 16 23
BRANCH 15 25
ATOM 25 C UNL 1 4.563 -1.408 28.273 0.00 0.00 +0.190 C
BRANCH 25 26
ATOM 26 O UNL 1 5.714 -0.673 27.860 0.00 0.00 -0.392 OA
ATOM 27 H UNL 1 5.726 -0.657 26.887 0.00 0.00 +0.210 HD
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 28
ATOM 28 O UNL 1 6.388 0.008 25.183 0.00 0.00 -0.453 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.450 -1.143 24.406 0.00 0.00 +0.214 A
ATOM 30 C UNL 1 5.426 -2.237 24.557 0.00 0.00 +0.238 A
ATOM 31 O UNL 1 4.415 -2.079 25.228 0.00 0.00 -0.283 OA
ATOM 32 C UNL 1 5.673 -3.510 23.866 0.00 0.00 +0.109 A
ATOM 33 C UNL 1 6.743 -3.574 22.984 0.00 0.00 +0.147 A
ATOM 34 C UNL 1 7.022 -4.760 22.303 0.00 0.00 +0.092 A
ATOM 35 C UNL 1 6.213 -5.872 22.500 0.00 0.00 +0.124 A
ATOM 36 C UNL 1 5.133 -5.827 23.373 0.00 0.00 +0.091 A
ATOM 37 O UNL 1 7.557 -2.504 22.715 0.00 0.00 -0.451 OA
ATOM 38 C UNL 1 4.866 -4.645 24.060 0.00 0.00 +0.135 A
ATOM 39 C UNL 1 7.389 -1.326 23.432 0.00 0.00 +0.181 A
BRANCH 39 40
ATOM 40 C UNL 1 8.392 -0.311 23.034 0.00 0.00 +0.025 A
ATOM 41 C UNL 1 8.255 0.447 21.860 0.00 0.00 +0.015 A
ATOM 42 C UNL 1 9.165 1.473 21.552 0.00 0.00 +0.050 A
ATOM 43 C UNL 1 10.191 1.765 22.436 0.00 0.00 +0.158 A
ATOM 44 C UNL 1 10.387 0.968 23.557 0.00 0.00 +0.159 A
ATOM 45 C UNL 1 9.531 -0.102 23.822 0.00 0.00 +0.060 A
BRANCH 44 46
ATOM 46 O UNL 1 11.365 1.327 24.447 0.00 0.00 -0.503 OA
ATOM 47 H UNL 1 11.784 0.501 24.757 0.00 0.00 +0.292 HD
ENDBRANCH 44 46