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docked_11274280.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.6 0.000 0.000
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 1.992 0.453 27.300 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 3.198 0.608 28.235 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 4.456 0.303 27.615 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 4.644 -1.075 27.259 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 4.587 -2.012 28.492 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 3.327 -1.663 29.296 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 3.089 -0.184 29.536 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 2.154 -2.208 28.673 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 2.148 -2.043 27.723 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 4.055 0.285 30.485 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 4.630 -0.470 30.713 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 4.525 -3.386 28.016 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 4.792 -4.414 28.972 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 6.143 -4.905 28.804 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 6.393 -5.715 27.635 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 5.426 -6.914 27.527 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 3.973 -6.501 27.707 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 3.819 -5.618 28.958 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 3.477 -5.999 26.484 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 3.180 -5.075 26.583 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 5.745 -7.849 28.580 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 6.715 -7.821 28.705 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 4.036 -6.409 30.145 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 4.831 -6.955 29.967 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 6.541 -4.817 26.395 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 7.594 -5.208 25.504 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.769 -4.551 25.692 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 9.643 -4.851 26.489 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 8.876 -3.482 24.680 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 9.431 -2.304 25.007 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 9.653 -1.210 24.048 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 9.434 -1.376 22.669 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 9.628 -0.315 21.781 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 10.056 0.907 22.270 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 10.324 1.074 23.626 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 10.138 0.021 24.518 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 10.761 2.304 24.036 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 10.293 2.983 23.520 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 10.210 1.953 21.408 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 9.308 2.311 21.292 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 5.930 -1.212 26.634 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 6.242 -0.319 25.614 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 6.863 1.015 25.919 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 7.255 1.295 27.045 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 7.008 1.969 24.810 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 6.733 1.514 23.527 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 6.897 2.366 22.429 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 7.338 3.671 22.636 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 7.609 4.142 23.913 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 6.314 0.231 23.259 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 7.434 3.295 25.000 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 6.067 -0.647 24.313 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 5.580 -1.991 23.846 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 4.579 -2.677 24.567 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 4.069 -3.908 24.130 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 4.562 -4.476 22.969 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 5.544 -3.827 22.237 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 6.041 -2.591 22.654 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 5.990 -4.442 21.099 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 5.224 -4.609 20.524 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 4.063 -5.671 22.538 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 4.375 -6.323 23.198 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 7.673 3.785 26.254 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 6.847 3.847 26.757 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 7.523 4.550 21.611 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 7.108 5.399 21.837 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 2
REMARK VINA RESULT: -6.9 1.784 3.453
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 1.837 0.054 27.239 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 2.316 -0.772 28.439 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 3.743 -0.921 28.510 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 4.329 -1.711 27.464 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 3.792 -3.165 27.458 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 2.259 -3.107 27.516 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 1.676 -2.155 28.544 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 1.711 -2.768 26.233 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 1.544 -1.821 26.158 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 1.894 -2.705 29.849 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 1.026 -2.757 30.292 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 4.233 -3.806 26.229 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 4.516 -5.206 26.296 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 5.330 -5.600 25.165 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 4.672 -5.639 23.882 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 3.402 -6.518 23.892 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 2.483 -6.189 25.059 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 3.284 -6.141 26.373 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 1.695 -5.065 24.730 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 1.113 -5.259 23.972 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 3.806 -7.896 24.034 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 3.537 -8.360 23.215 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 3.725 -7.468 26.726 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 4.424 -7.351 27.404 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 4.536 -4.214 23.316 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 5.217 -4.005 22.071 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 6.542 -3.728 22.191 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 7.427 -4.529 22.443 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 6.759 -2.311 21.835 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 6.847 -1.384 22.802 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 7.140 0.036 22.550 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 6.169 1.037 22.735 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 6.477 2.382 22.513 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 7.751 2.723 22.091 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 8.708 1.740 21.856 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 8.408 0.396 22.071 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 9.940 2.148 21.423 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 10.598 1.897 22.093 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 8.062 4.038 21.909 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 7.359 4.526 22.384 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 5.751 -1.744 27.662 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 6.492 -0.692 27.135 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 6.160 0.733 27.476 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 5.336 1.008 28.340 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 6.878 1.793 26.752 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 7.937 1.415 25.938 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 8.685 2.385 25.261 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 8.355 3.730 25.412 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 7.293 4.122 26.215 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 8.322 0.105 25.768 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 6.549 3.154 26.876 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 7.580 -0.915 26.361 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 8.114 -2.284 26.040 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 9.086 -2.451 25.032 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 9.640 -3.707 24.744 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 9.219 -4.817 25.455 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 8.266 -4.686 26.453 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 7.727 -3.435 26.760 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 7.891 -5.821 27.119 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 7.761 -5.595 28.055 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 9.760 -6.039 25.181 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 9.112 -6.683 25.535 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 5.486 3.555 27.637 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 5.627 3.322 28.567 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 9.043 4.724 24.784 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 9.722 5.074 25.384 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.7 1.885 4.177
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 0.643 -1.993 27.669 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 1.337 -3.042 28.546 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 2.734 -2.790 28.758 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 3.562 -2.913 27.591 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 3.517 -4.340 26.989 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 2.044 -4.751 26.848 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 1.169 -4.480 28.058 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 1.442 -4.118 25.709 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 2.092 -3.632 25.189 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 1.525 -5.401 29.095 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 1.151 -5.059 29.930 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 4.163 -4.303 25.685 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 4.786 -5.510 25.239 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 5.972 -5.198 24.470 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 5.758 -4.642 23.155 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 4.833 -5.518 22.282 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 3.558 -5.914 23.012 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 3.891 -6.465 24.411 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 2.626 -4.857 22.928 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 1.743 -5.149 23.222 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 5.539 -6.733 21.953 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 4.923 -7.293 21.440 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 4.554 -7.740 24.289 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 5.390 -7.662 24.797 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 5.410 -3.147 23.267 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 5.966 -2.331 22.227 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 7.313 -2.170 22.293 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 8.155 -2.989 21.964 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 7.600 -0.783 22.708 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 8.816 -0.256 22.489 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 9.171 1.139 22.796 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 10.329 1.467 23.524 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 10.658 2.800 23.782 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 9.820 3.804 23.326 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 8.646 3.495 22.646 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 8.307 2.168 22.388 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 7.858 4.536 22.239 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 7.953 4.634 21.276 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 10.161 5.106 23.546 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 9.732 5.599 22.819 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 4.916 -2.609 27.960 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 5.456 -1.420 27.482 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 4.822 -0.098 27.810 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 3.912 -0.010 28.625 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 5.348 1.097 27.134 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 6.506 0.956 26.381 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 7.077 2.069 25.753 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 6.471 3.316 25.890 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 5.308 3.471 26.632 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 7.159 -0.246 26.227 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 4.742 2.361 27.245 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 6.607 -1.404 26.771 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 7.426 -2.631 26.476 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 8.457 -2.585 25.513 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 9.270 -3.697 25.251 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 9.056 -4.876 25.943 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 8.052 -4.953 26.896 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 7.254 -3.844 27.177 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 7.891 -6.148 27.544 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 8.772 -6.502 27.751 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 9.849 -5.958 25.694 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 10.656 -5.803 26.228 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 3.578 2.525 27.944 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 3.681 2.205 28.853 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 6.976 4.440 25.309 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 6.750 5.213 25.852 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.5 3.748 9.602
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 10.172 -0.413 21.915 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 9.932 -0.476 23.428 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 8.553 -0.646 23.792 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 7.699 0.469 23.491 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 8.136 1.757 24.233 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 9.642 1.949 24.009 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 10.498 0.711 24.204 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 9.902 2.470 22.697 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 9.987 3.431 22.707 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 10.551 0.410 25.604 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 9.634 0.274 25.908 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 7.389 2.876 23.677 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 7.193 4.008 24.527 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 5.779 4.217 24.753 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 5.019 4.730 23.638 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 5.614 6.034 23.063 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 7.109 5.920 22.805 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 7.822 5.336 24.039 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 7.320 5.284 21.563 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 7.331 4.314 21.667 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 5.421 7.086 24.033 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 5.948 6.848 24.822 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 7.794 6.293 25.118 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 8.731 6.483 25.337 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 4.715 3.597 22.642 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 3.549 2.826 22.961 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 2.374 3.397 22.588 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 1.432 3.653 23.320 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 2.469 3.782 21.166 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 1.687 4.761 20.684 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 1.765 5.265 19.303 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 2.071 6.609 19.021 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 2.163 7.059 17.702 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 1.933 6.170 16.666 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 1.581 4.849 16.929 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 1.483 4.392 18.241 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 1.352 4.031 15.856 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 1.748 4.441 15.068 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 2.059 6.601 15.378 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 1.523 5.973 14.854 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 6.360 0.136 23.889 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 6.084 -1.203 24.142 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 6.122 -2.221 23.037 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 6.544 -1.939 21.922 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 5.656 -3.581 23.347 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 5.385 -3.884 24.674 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 4.982 -5.176 25.033 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 4.856 -6.150 24.046 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 5.115 -5.860 22.713 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 5.512 -2.969 25.694 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 5.504 -4.574 22.363 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 5.845 -1.648 25.397 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 5.903 -0.775 26.621 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 4.713 -0.323 27.230 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 4.733 0.451 28.400 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 5.946 0.791 28.971 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 7.133 0.361 28.398 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 7.120 -0.427 27.246 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 8.298 0.733 29.011 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 8.205 1.654 29.307 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 5.968 1.539 30.112 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 6.895 1.844 30.192 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 5.723 -4.295 21.042 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 5.507 -5.064 20.493 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 4.472 -7.427 24.327 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 4.989 -8.045 23.784 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.3 3.232 8.170
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.320 2.837 28.739 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 4.995 2.100 28.510 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 5.007 1.221 27.375 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 5.108 1.871 26.099 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 3.916 2.824 25.832 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 3.741 3.724 27.062 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 3.777 3.016 28.404 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 4.730 4.765 27.080 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 4.510 5.451 27.722 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 2.570 2.257 28.552 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 1.823 2.869 28.411 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 4.228 3.622 24.655 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 3.578 3.258 23.436 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 3.805 4.275 22.432 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 3.103 5.523 22.611 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 1.578 5.331 22.767 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 1.235 4.263 23.796 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 2.057 2.987 23.537 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 1.290 4.828 25.089 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 2.148 5.266 25.240 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 1.045 4.896 21.498 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 1.359 5.531 20.822 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 1.611 2.357 22.318 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 0.646 2.523 22.262 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 3.815 6.380 23.672 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 5.203 6.620 23.404 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 5.946 6.931 24.499 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 5.524 7.108 25.630 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 7.373 6.893 24.125 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 8.266 6.318 24.947 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 9.693 6.163 24.625 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 10.683 6.948 25.245 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 12.034 6.766 24.941 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 12.394 5.810 24.006 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 11.424 5.059 23.348 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 10.074 5.237 23.642 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 11.851 4.145 22.424 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 12.362 4.615 21.742 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 13.716 5.607 23.736 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 14.185 6.255 24.298 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 5.131 0.862 25.076 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 5.641 -0.385 25.422 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 4.823 -1.357 26.224 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 3.640 -1.152 26.464 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 5.488 -2.582 26.692 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 6.764 -2.848 26.215 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 7.426 -4.022 26.592 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 6.792 -4.918 27.450 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 5.520 -4.662 27.942 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 7.431 -2.011 25.350 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 4.873 -3.490 27.572 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 6.855 -0.794 24.988 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 7.733 0.013 24.071 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 7.287 0.358 22.778 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 8.062 1.151 21.919 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 9.301 1.601 22.339 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 9.768 1.280 23.604 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 8.992 0.510 24.472 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 11.001 1.755 23.959 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 10.960 2.726 23.972 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 10.055 2.377 21.507 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 10.981 2.127 21.704 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 3.634 -3.237 28.092 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 3.069 -4.022 28.024 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 7.378 -6.080 27.853 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 8.254 -6.159 27.440 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.3 2.407 7.147
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 3.252 -1.456 29.017 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 2.994 -0.837 27.638 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 4.185 -0.621 26.866 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 5.075 0.380 27.382 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 4.406 1.777 27.453 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 3.050 1.620 28.154 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 2.192 0.463 27.673 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 3.218 1.491 29.574 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 2.382 1.603 30.041 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 1.696 0.775 26.366 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 0.858 1.262 26.481 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 5.277 2.658 28.218 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 4.714 3.893 28.665 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 4.963 4.932 27.688 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 6.321 5.410 27.590 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 6.885 5.880 28.948 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 6.657 4.857 30.051 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 5.191 4.389 30.052 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 7.662 3.867 29.984 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 8.486 4.181 30.400 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 6.196 7.090 29.330 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 5.635 6.869 30.100 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 4.333 5.466 30.485 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 4.916 6.244 30.609 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 7.172 4.415 26.782 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 8.381 4.969 26.245 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 8.648 4.610 24.962 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 8.912 5.366 24.042 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 8.695 3.137 24.887 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 9.576 2.536 24.071 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 9.750 1.077 23.987 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 9.805 0.269 25.138 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 9.948 -1.117 25.032 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 10.051 -1.692 23.777 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 10.047 -0.902 22.631 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 9.910 0.481 22.727 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 10.170 -1.537 21.425 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 9.537 -2.275 21.402 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 10.152 -3.049 23.672 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 10.460 -3.341 24.553 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 6.220 0.460 26.517 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 6.316 -0.482 25.499 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 6.435 -1.947 25.810 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 6.297 -2.371 26.951 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 6.701 -2.862 24.691 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 6.644 -2.343 23.404 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 6.844 -3.178 22.299 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 7.101 -4.532 22.504 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 7.170 -5.064 23.784 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 6.374 -1.020 23.140 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 6.980 -4.228 24.876 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 6.231 -0.122 24.197 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 5.980 1.286 23.731 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 6.525 1.742 22.512 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 6.267 3.032 22.027 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 5.469 3.890 22.762 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 4.917 3.472 23.963 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 5.151 2.182 24.441 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 4.137 4.368 24.643 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 3.325 4.515 24.129 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 5.212 5.144 22.290 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 5.992 5.674 22.555 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 7.084 -4.760 26.131 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 6.210 -5.007 26.470 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 7.301 -5.400 21.473 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 7.015 -4.985 20.642 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.2 2.074 7.069
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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_63
REMARK 14 A between atoms: C_40 and O_62
REMARK 15 A between atoms: C_42 and O_61
REMARK 16 A between atoms: C_44 and C_47
REMARK 17 A between atoms: C_47 and O_48
REMARK 18 A between atoms: O_48 and C_49
REMARK 19 A between atoms: C_49 and C_51
REMARK 20 A between atoms: C_52 and C_53
REMARK 21 A between atoms: C_55 and O_60
REMARK 22 A between atoms: C_56 and O_59
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 10.261 0.412 25.313 0.00 0.00 +0.041 C
ATOM 2 C UNL 1 9.980 0.590 23.816 0.00 0.00 +0.150 C
ATOM 3 O UNL 1 8.693 1.159 23.530 0.00 0.00 -0.334 OA
ATOM 4 C UNL 1 7.570 0.326 23.857 0.00 0.00 +0.340 C
ATOM 5 C UNL 1 7.582 -1.008 23.069 0.00 0.00 +0.221 C
ATOM 6 C UNL 1 8.978 -1.631 23.209 0.00 0.00 +0.180 C
ATOM 7 C UNL 1 10.144 -0.684 22.990 0.00 0.00 +0.174 C
ENDROOT
BRANCH 6 8
ATOM 8 O UNL 1 9.138 -2.246 24.496 0.00 0.00 -0.386 OA
ATOM 9 H UNL 1 9.821 -1.807 25.016 0.00 0.00 +0.210 HD
ENDBRANCH 6 8
BRANCH 7 10
ATOM 10 O UNL 1 10.218 -0.365 21.595 0.00 0.00 -0.387 OA
ATOM 11 H UNL 1 9.943 0.566 21.494 0.00 0.00 +0.210 HD
ENDBRANCH 7 10
BRANCH 5 12
ATOM 12 O UNL 1 6.572 -1.884 23.644 0.00 0.00 -0.337 OA
BRANCH 12 13
ATOM 13 C UNL 1 5.773 -2.637 22.729 0.00 0.00 +0.282 C
ATOM 14 O UNL 1 4.685 -3.279 23.436 0.00 0.00 -0.339 OA
ATOM 15 C UNL 1 5.038 -4.393 24.282 0.00 0.00 +0.190 C
ATOM 16 C UNL 1 5.834 -5.482 23.530 0.00 0.00 +0.178 C
ATOM 17 C UNL 1 6.997 -4.902 22.738 0.00 0.00 +0.179 C
ATOM 18 C UNL 1 6.524 -3.703 21.895 0.00 0.00 +0.201 C
BRANCH 17 19
ATOM 19 O UNL 1 8.096 -4.703 23.602 0.00 0.00 -0.386 OA
ATOM 20 H UNL 1 8.924 -4.611 23.094 0.00 0.00 +0.210 HD
ENDBRANCH 17 19
BRANCH 16 21
ATOM 21 O UNL 1 4.947 -6.123 22.589 0.00 0.00 -0.386 OA
ATOM 22 H UNL 1 4.756 -5.471 21.885 0.00 0.00 +0.210 HD
ENDBRANCH 16 21
BRANCH 18 23
ATOM 23 O UNL 1 5.661 -4.161 20.833 0.00 0.00 -0.384 OA
ATOM 24 H UNL 1 5.389 -3.359 20.339 0.00 0.00 +0.210 HD
ENDBRANCH 18 23
BRANCH 15 25
ATOM 25 C UNL 1 5.628 -3.882 25.608 0.00 0.00 +0.266 C
BRANCH 25 26
ATOM 26 O UNL 1 4.686 -3.206 26.452 0.00 0.00 -0.459 OA
BRANCH 26 27
ATOM 27 C UNL 1 4.879 -3.399 27.784 0.00 0.00 +0.332 C
ATOM 28 O UNL 1 5.146 -4.458 28.327 0.00 0.00 -0.246 OA
BRANCH 27 29
ATOM 29 C UNL 1 4.840 -2.087 28.459 0.00 0.00 +0.092 C
ATOM 30 C UNL 1 5.854 -1.222 28.301 0.00 0.00 +0.015 C
BRANCH 30 31
ATOM 31 C UNL 1 5.869 0.135 28.869 0.00 0.00 -0.021 A
ATOM 32 C UNL 1 5.032 0.500 29.939 0.00 0.00 +0.012 A
ATOM 33 C UNL 1 5.081 1.789 30.477 0.00 0.00 +0.050 A
ATOM 34 C UNL 1 5.955 2.716 29.935 0.00 0.00 +0.158 A
ATOM 35 C UNL 1 6.755 2.385 28.845 0.00 0.00 +0.159 A
ATOM 36 C UNL 1 6.709 1.104 28.298 0.00 0.00 +0.057 A
BRANCH 35 37
ATOM 37 O UNL 1 7.582 3.356 28.350 0.00 0.00 -0.503 OA
ATOM 38 H UNL 1 8.318 2.922 27.885 0.00 0.00 +0.292 HD
ENDBRANCH 35 37
BRANCH 34 39
ATOM 39 O UNL 1 6.029 3.962 30.485 0.00 0.00 -0.503 OA
ATOM 40 H UNL 1 5.888 3.818 31.441 0.00 0.00 +0.292 HD
ENDBRANCH 34 39
ENDBRANCH 30 31
ENDBRANCH 27 29
ENDBRANCH 26 27
ENDBRANCH 25 26
ENDBRANCH 15 25
ENDBRANCH 12 13
ENDBRANCH 5 12
BRANCH 4 41
ATOM 41 O UNL 1 6.366 1.041 23.536 0.00 0.00 -0.453 OA
BRANCH 41 42
ATOM 42 C UNL 1 5.656 1.600 24.594 0.00 0.00 +0.214 A
ATOM 43 C UNL 1 4.669 0.783 25.379 0.00 0.00 +0.238 A
ATOM 44 O UNL 1 4.571 -0.427 25.219 0.00 0.00 -0.283 OA
ATOM 45 C UNL 1 3.838 1.484 26.368 0.00 0.00 +0.109 A
ATOM 46 C UNL 1 4.140 2.811 26.642 0.00 0.00 +0.147 A
ATOM 47 C UNL 1 3.411 3.514 27.608 0.00 0.00 +0.092 A
ATOM 48 C UNL 1 2.381 2.870 28.288 0.00 0.00 +0.124 A
ATOM 49 C UNL 1 2.060 1.547 28.019 0.00 0.00 +0.091 A
ATOM 50 O UNL 1 5.160 3.493 26.017 0.00 0.00 -0.451 OA
ATOM 51 C UNL 1 2.781 0.858 27.053 0.00 0.00 +0.135 A
ATOM 52 C UNL 1 5.881 2.871 24.999 0.00 0.00 +0.181 A
BRANCH 52 53
ATOM 53 C UNL 1 6.928 3.769 24.399 0.00 0.00 +0.025 A
ATOM 54 C UNL 1 8.182 3.922 25.028 0.00 0.00 +0.015 A
ATOM 55 C UNL 1 9.196 4.712 24.467 0.00 0.00 +0.050 A
ATOM 56 C UNL 1 8.964 5.371 23.272 0.00 0.00 +0.158 A
ATOM 57 C UNL 1 7.743 5.240 22.629 0.00 0.00 +0.159 A
ATOM 58 C UNL 1 6.738 4.438 23.170 0.00 0.00 +0.060 A
BRANCH 57 59
ATOM 59 O UNL 1 7.577 5.918 21.452 0.00 0.00 -0.503 OA
ATOM 60 H UNL 1 6.732 5.642 21.059 0.00 0.00 +0.292 HD
ENDBRANCH 57 59
BRANCH 56 61
ATOM 61 O UNL 1 9.951 6.136 22.722 0.00 0.00 -0.503 OA
ATOM 62 H UNL 1 9.532 7.007 22.564 0.00 0.00 +0.292 HD
ENDBRANCH 56 61
ENDBRANCH 52 53
BRANCH 51 63
ATOM 63 O UNL 1 2.432 -0.435 26.776 0.00 0.00 -0.506 OA
ATOM 64 H UNL 1 1.604 -0.462 26.271 0.00 0.00 +0.292 HD
ENDBRANCH 51 63
BRANCH 48 65
ATOM 65 O UNL 1 1.634 3.495 29.242 0.00 0.00 -0.507 OA
ATOM 66 H UNL 1 2.120 3.491 30.084 0.00 0.00 +0.292 HD
ENDBRANCH 48 65
ENDBRANCH 41 42
ENDBRANCH 4 41
TORSDOF 21
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.1 2.885 8.772
REMARK Name =
REMARK 22 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_65
REMARK 3 A between atoms: C_6 and O_64
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