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cleaning up

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Navan Chauhan 2020-09-11 21:17:15 +05:30
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commit 6da9615e3a
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center_x=0.00
center_y=0.00
center_z=0.00
size_x=25.00
size_y=25.00
size_z=25.00

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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

141
app/static/uploads/ligands/5_NP12.pdbqt
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@ -1,141 +0,0 @@
REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

28992
app/static/uploads/ligands/6vxx.pdbqt
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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

1296
app/static/uploads/ligands/NP12_out.pdbqt
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REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 1.072 -0.034 0.065 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 2.605 0.066 0.105 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 3.091 1.238 1.006 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 2.618 0.999 2.453 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 3.062 -0.398 2.901 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 3.919 -1.050 1.798 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 3.107 -1.189 0.613 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 5.123 -0.150 1.460 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 4.631 1.242 1.053 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 4.378 -2.443 2.217 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 3.100 0.208 -1.344 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0

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MODEL 1
REMARK VINA RESULT: -4.2 0.000 0.000
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.825 15.813 64.969 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.526 14.455 65.623 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -11.769 13.871 66.354 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -12.899 13.639 65.333 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -12.362 12.789 64.176 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.910 12.365 64.472 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.101 13.555 64.576 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.841 11.611 65.814 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -11.419 12.485 66.930 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -10.348 11.515 63.337 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -9.334 14.649 66.575 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 2
REMARK VINA RESULT: -4.2 1.550 3.040
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -11.592 11.294 68.133 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.410 12.515 67.218 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.921 12.735 66.825 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.412 11.508 66.044 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.362 11.229 64.874 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.443 12.327 64.809 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -12.205 12.289 66.034 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.782 13.714 64.690 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.818 13.931 65.860 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.403 12.078 63.651 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -12.002 13.734 67.945 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 3
REMARK VINA RESULT: -4.1 4.196 5.984
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -7.218 19.789 65.594 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -7.807 18.915 66.712 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.819 19.700 67.596 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.999 20.171 66.724 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.582 18.968 65.975 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -9.864 17.679 66.423 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.466 17.794 66.082 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.980 17.511 67.950 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.418 18.751 68.652 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -10.425 16.462 65.695 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -6.634 18.357 67.534 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 4
REMARK VINA RESULT: -4.0 1.831 3.492
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -12.625 12.823 64.975 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.388 12.326 65.740 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.489 13.500 66.225 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -11.291 14.389 67.195 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -11.879 13.514 68.307 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.386 12.063 68.142 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -11.858 11.563 66.873 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.846 12.023 68.139 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.306 12.938 67.036 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -11.954 11.166 69.238 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.627 11.359 64.817 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 5
REMARK VINA RESULT: -4.0 3.692 5.404
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -9.329 19.467 68.386 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.874 18.379 67.448 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.769 17.370 67.019 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.220 16.653 68.268 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.390 16.048 69.053 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.704 16.267 68.278 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.927 17.687 68.153 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.594 15.665 66.864 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.393 16.274 66.134 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -11.888 15.673 69.035 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.512 19.083 66.240 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 6
REMARK VINA RESULT: -4.0 3.975 6.398
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -8.745 15.850 67.358 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.434 17.062 66.712 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.092 17.994 67.770 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.005 18.544 68.713 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -7.895 19.189 67.875 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -8.288 19.164 66.385 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.427 17.788 65.973 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.641 19.873 66.181 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -10.707 19.217 67.063 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -7.201 19.802 65.525 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.457 16.529 65.695 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 7
REMARK VINA RESULT: -3.9 1.289 2.815
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -9.007 11.580 66.766 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.470 12.050 66.781 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.597 13.550 67.177 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.857 14.416 66.141 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.366 14.065 64.738 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.516 13.044 64.843 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -11.004 11.842 65.456 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -12.642 13.603 65.735 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -12.078 13.971 67.111 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.046 12.676 63.461 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -11.244 11.131 67.740 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 8
REMARK VINA RESULT: -3.8 1.775 3.609
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.948 14.853 65.072 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.471 13.626 65.836 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.345 12.589 66.118 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.262 13.240 67.000 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.924 13.841 68.245 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.428 13.503 68.249 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -12.032 14.097 67.080 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -11.629 11.977 68.177 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -10.921 11.419 66.938 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.115 14.087 69.479 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -12.621 13.020 65.013 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 9
REMARK VINA RESULT: -3.7 4.682 6.912
REMARK Name =
REMARK 3 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_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.095 17.207 66.123 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.479 18.443 66.798 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.580 18.061 68.009 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -7.410 17.186 67.519 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -6.691 17.906 66.373 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -7.311 19.302 66.166 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.697 19.135 65.800 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -7.247 20.111 67.476 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -7.946 19.336 68.597 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -6.614 20.045 65.030 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.634 19.373 67.206 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL

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