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docked_10005544.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.1 0.000 0.000
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.821 0.069 24.474 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 9.111 0.490 24.168 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 9.351 1.826 23.987 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 10.687 2.218 23.817 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 10.987 3.565 23.612 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 9.977 4.518 23.639 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.647 4.115 23.782 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 8.327 2.763 23.932 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 6.942 2.272 23.988 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 6.001 2.985 23.655 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 6.720 0.858 24.435 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 7.857 -4.113 25.309 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 8.044 -3.173 26.339 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 8.046 -1.813 26.053 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 7.817 -1.373 24.750 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 7.552 -2.304 23.735 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 7.588 -3.677 24.002 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 7.822 -5.478 25.639 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 5.529 -5.884 26.076 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 6.916 -5.827 26.643 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 7.178 -6.008 27.826 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 7.361 -4.662 22.999 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 6.169 -4.814 22.273 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 6.347 -5.812 21.169 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 5.106 -4.242 22.469 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 5.399 0.578 24.687 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 4.849 0.432 25.980 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 12.340 3.911 23.409 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 12.737 5.253 23.387 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 13.196 5.630 22.012 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 12.718 6.044 24.323 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 7.634 5.070 23.596 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 7.551 6.123 24.506 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 6.392 5.868 25.417 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 8.276 7.108 24.544 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.0 2.456 5.718
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.842 -3.123 24.551 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.018 -2.032 24.810 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.531 -0.768 24.699 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.633 0.301 24.833 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 6.106 1.611 24.746 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 7.443 1.854 24.464 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.335 0.785 24.358 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 7.886 -0.532 24.499 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 8.792 -1.689 24.496 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 10.004 -1.548 24.621 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 8.183 -3.053 24.366 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 4.527 -6.702 24.677 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 4.597 -5.933 23.501 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 5.342 -4.760 23.476 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 6.060 -4.364 24.604 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 6.056 -5.170 25.751 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 5.278 -6.331 25.804 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 3.798 -7.903 24.656 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 1.752 -7.252 25.658 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 2.428 -7.766 24.422 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 1.833 -8.065 23.394 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 5.212 -7.162 26.957 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 5.380 -6.722 28.280 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 4.233 -5.852 28.696 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 6.308 -6.981 29.033 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 9.113 -4.034 24.127 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 9.662 -4.871 25.126 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 5.174 2.656 24.924 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 4.208 2.924 23.946 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 4.831 3.656 22.797 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 3.023 2.614 23.975 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 9.710 1.063 24.283 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 10.156 1.883 23.247 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 9.987 1.144 21.957 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 10.636 3.002 23.363 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 3
REMARK VINA RESULT: -6.8 1.903 3.710
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.499 0.238 24.665 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.893 1.043 25.624 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.001 2.403 25.517 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.262 3.176 26.425 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 7.348 4.568 26.371 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 8.108 5.184 25.386 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.861 4.406 24.503 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 8.829 3.011 24.581 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 9.673 2.145 23.746 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 10.625 2.599 23.119 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 9.352 0.681 23.709 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 7.549 -3.861 25.359 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 8.435 -3.175 26.210 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 8.750 -1.844 25.965 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 8.152 -1.169 24.900 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 7.209 -1.827 24.099 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 6.914 -3.178 24.309 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 7.221 -5.194 25.659 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 5.320 -4.919 27.045 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 6.733 -5.415 26.948 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 7.356 -5.885 27.892 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 5.992 -3.900 23.501 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 6.174 -4.203 22.142 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 7.121 -5.353 21.979 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 5.659 -3.643 21.184 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 10.032 0.008 22.724 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 9.483 -0.328 21.466 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 6.617 5.306 27.327 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 7.188 5.634 28.562 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 6.446 4.948 29.668 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 8.156 6.358 28.758 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 9.779 5.051 23.657 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 10.645 5.986 24.222 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 12.044 5.631 23.825 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 10.332 6.920 24.947 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.8 1.637 9.222
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.341 0.869 24.919 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.559 -0.143 23.989 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 7.895 -1.332 24.130 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 8.040 -2.270 23.098 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 7.398 -3.506 23.197 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 6.572 -3.779 24.279 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 6.455 -2.849 25.315 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 7.137 -1.630 25.255 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 7.130 -0.657 26.357 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 6.738 -0.968 27.477 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 7.649 0.721 26.075 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 10.449 4.383 23.742 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 10.924 3.108 23.385 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 10.237 1.968 23.787 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 9.049 2.087 24.508 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 8.532 3.358 24.797 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 9.235 4.512 24.434 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 11.146 5.515 23.285 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 12.266 6.671 25.023 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 12.397 5.722 23.868 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 13.464 5.260 23.484 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 8.770 5.823 24.736 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 8.369 6.264 26.007 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 6.892 6.514 26.038 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 9.079 6.437 26.987 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 7.375 1.613 27.083 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 6.161 2.327 27.206 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 7.601 -4.434 22.154 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.511 -5.040 21.517 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 6.423 -6.482 21.912 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 5.714 -4.508 20.755 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 5.785 -3.233 26.488 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 6.189 -4.409 27.117 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 5.001 -5.312 27.236 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 7.311 -4.661 27.535 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.8 1.610 4.338
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.416 0.209 24.259 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 7.738 1.407 24.464 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.389 2.589 24.235 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 7.628 3.764 24.322 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 8.246 4.999 24.114 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 9.587 5.059 23.762 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 10.343 3.885 23.704 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 9.751 2.646 23.965 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 10.515 1.391 24.016 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 11.740 1.395 24.082 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 9.746 0.104 24.016 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 5.707 -3.045 24.763 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 5.664 -2.248 23.604 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 6.541 -1.180 23.458 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 7.499 -0.923 24.439 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 7.596 -1.764 25.556 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 6.693 -2.816 25.736 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 4.832 -4.141 24.861 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 6.037 -5.675 23.516 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 4.745 -4.940 23.719 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 3.794 -5.007 22.950 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 6.727 -3.676 26.870 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 7.419 -4.896 26.938 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 8.696 -4.823 26.157 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 7.077 -5.908 27.534 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 10.543 -0.996 23.818 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 10.489 -1.821 22.672 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 7.451 6.158 24.246 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 6.424 6.425 23.334 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 7.000 6.696 21.978 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 5.220 6.435 23.560 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 11.735 3.991 23.553 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 12.297 5.267 23.535 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 12.943 5.478 22.201 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 12.297 6.073 24.455 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.7 1.682 2.846
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.854 0.885 24.972 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 8.738 1.636 24.203 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 8.853 2.979 24.442 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 9.852 3.669 23.740 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 10.003 5.044 23.932 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 9.212 5.711 24.858 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.202 5.020 25.533 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 8.003 3.655 25.308 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 6.896 2.899 25.913 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 5.949 3.473 26.441 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 6.947 1.403 25.836 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 8.186 -3.245 23.962 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 7.975 -2.276 22.963 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 7.853 -0.934 23.305 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 7.984 -0.538 24.636 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 8.273 -1.491 25.623 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 8.357 -2.849 25.298 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 8.344 -4.587 23.577 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 7.282 -5.757 21.812 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 7.168 -5.249 23.219 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 6.161 -5.364 23.906 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 8.613 -3.859 26.268 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 7.636 -4.681 26.854 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 6.414 -3.885 27.198 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 7.716 -5.881 27.075 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 6.010 0.794 26.633 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 6.242 0.392 27.968 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 10.996 5.705 23.179 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 12.302 5.823 23.669 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 13.286 5.460 22.599 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 12.639 6.178 24.791 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 7.285 5.757 26.302 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 7.706 6.235 27.541 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 6.529 6.245 28.466 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 8.833 6.616 27.828 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.7 2.046 9.592
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 8.145 -0.016 23.148 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.972 -0.676 22.795 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.877 -2.025 23.006 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.632 -2.624 22.764 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 5.484 -4.000 22.947 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 6.543 -4.759 23.424 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 7.787 -4.159 23.636 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 7.965 -2.792 23.404 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 9.271 -2.127 23.515 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 10.312 -2.775 23.570 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 9.293 -0.628 23.527 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 7.666 4.177 22.535 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 6.805 3.256 21.909 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 6.980 1.891 22.103 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 7.982 1.430 22.957 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 8.790 2.348 23.644 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 8.651 3.722 23.425 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 7.436 5.551 22.349 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 6.316 6.087 24.366 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 6.233 6.031 22.869 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 5.227 6.317 22.231 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 9.470 4.691 24.071 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 10.825 4.923 23.782 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 11.232 6.294 24.230 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 11.609 4.154 23.246 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 10.517 -0.114 23.878 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 10.844 0.350 25.172 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 4.224 -4.566 22.657 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 3.554 -5.340 23.613 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 2.960 -4.453 24.665 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 3.433 -6.558 23.622 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 8.890 -4.984 23.916 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 9.217 -5.209 25.252 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 7.947 -5.325 26.035 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 10.345 -5.272 25.722 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.7 2.014 4.349
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.484 -0.766 24.706 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 6.320 -0.013 24.833 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.329 1.298 24.440 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.103 1.978 24.456 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 5.058 3.322 24.081 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 6.206 3.963 23.635 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 7.427 3.285 23.648 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 7.498 1.955 24.074 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 8.766 1.224 24.202 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 9.843 1.812 24.184 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 8.701 -0.262 24.387 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 6.747 -4.826 25.784 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 6.915 -3.839 26.773 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 7.170 -2.522 26.411 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 7.216 -2.165 25.063 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 6.970 -3.130 24.077 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 6.753 -4.467 24.426 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 6.451 -6.140 26.184 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 5.029 -6.801 27.960 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 5.117 -6.375 26.524 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 4.153 -6.308 25.772 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 6.535 -5.490 23.461 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 5.567 -5.446 22.444 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 6.174 -5.810 21.123 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 4.384 -5.161 22.561 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 9.923 -0.874 24.250 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 10.330 -1.589 23.101 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 3.810 3.978 24.147 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 2.829 3.743 23.176 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 2.853 4.835 22.149 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 2.054 2.797 23.123 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 8.601 4.014 23.393 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 8.890 5.099 24.219 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 9.190 6.282 23.353 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 8.926 5.091 25.441 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.5 2.066 4.256
REMARK Name =
REMARK 15 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 O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_6 and O_32
REMARK 5 A between atoms: C_8 and C_11
REMARK 6 A between atoms: C_12 and O_30
REMARK 7 A between atoms: C_19 and O_26
REMARK 8 A between atoms: C_21 and O_22
REMARK 9 A between atoms: O_22 and C_23
REMARK 10 A between atoms: C_23 and C_25
REMARK 11 A between atoms: O_26 and C_27
REMARK 12 A between atoms: C_27 and C_29
REMARK 13 A between atoms: O_30 and C_31
REMARK 14 A between atoms: O_32 and C_33
REMARK 15 A between atoms: C_33 and C_35
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.530 -1.078 24.329 0.00 0.00 +0.181 A
ATOM 2 O UNL 1 5.783 0.076 24.114 0.00 0.00 -0.451 OA
ATOM 3 C UNL 1 6.432 1.274 23.980 0.00 0.00 +0.147 A
ATOM 4 C UNL 1 5.653 2.387 23.629 0.00 0.00 +0.093 A
ATOM 5 C UNL 1 6.261 3.636 23.496 0.00 0.00 +0.139 A
ATOM 6 C UNL 1 7.635 3.765 23.648 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.398 2.657 24.023 0.00 0.00 +0.150 A
ATOM 8 C UNL 1 7.794 1.410 24.215 0.00 0.00 +0.110 A
ATOM 9 C UNL 1 8.528 0.235 24.705 0.00 0.00 +0.238 A
ATOM 10 O UNL 1 9.642 0.345 25.208 0.00 0.00 -0.283 OA
ATOM 11 C UNL 1 7.858 -1.102 24.599 0.00 0.00 +0.211 A
ENDROOT
BRANCH 1 15
ATOM 12 C UNL 1 3.988 -4.502 24.342 0.00 0.00 +0.174 A
ATOM 13 C UNL 1 3.975 -3.594 25.416 0.00 0.00 +0.051 A
ATOM 14 C UNL 1 4.818 -2.490 25.409 0.00 0.00 +0.015 A
ATOM 15 C UNL 1 5.650 -2.253 24.314 0.00 0.00 +0.025 A
ATOM 16 C UNL 1 5.608 -3.113 23.207 0.00 0.00 +0.061 A
ATOM 17 C UNL 1 4.794 -4.250 23.220 0.00 0.00 +0.174 A
BRANCH 12 18
ATOM 18 O UNL 1 3.094 -5.586 24.363 0.00 0.00 -0.422 OA
BRANCH 18 20
ATOM 19 C UNL 1 2.703 -7.922 24.425 0.00 0.00 +0.136 C
ATOM 20 C UNL 1 3.641 -6.804 24.773 0.00 0.00 +0.309 C
ATOM 21 O UNL 1 4.695 -6.961 25.376 0.00 0.00 -0.251 OA
ENDBRANCH 18 20
ENDBRANCH 12 18
BRANCH 17 22
ATOM 22 O UNL 1 4.742 -5.172 22.137 0.00 0.00 -0.422 OA
BRANCH 22 23
ATOM 23 C UNL 1 5.846 -5.578 21.369 0.00 0.00 +0.309 C
ATOM 24 C UNL 1 6.856 -6.279 22.226 0.00 0.00 +0.136 C
ATOM 25 O UNL 1 6.013 -5.412 20.169 0.00 0.00 -0.251 OA
ENDBRANCH 22 23
ENDBRANCH 17 22
ENDBRANCH 1 15
BRANCH 11 26
ATOM 26 O UNL 1 8.709 -2.149 24.851 0.00 0.00 -0.488 OA
ATOM 27 C UNL 1 9.390 -2.879 23.850 0.00 0.00 +0.277 C
ENDBRANCH 11 26
BRANCH 5 28
ATOM 28 O UNL 1 5.434 4.735 23.177 0.00 0.00 -0.426 OA
BRANCH 28 29
ATOM 29 C UNL 1 5.616 5.970 23.810 0.00 0.00 +0.309 C
ATOM 30 C UNL 1 4.997 5.943 25.175 0.00 0.00 +0.136 C
ATOM 31 O UNL 1 6.196 6.951 23.362 0.00 0.00 -0.251 OA
ENDBRANCH 28 29
ENDBRANCH 5 28
BRANCH 7 32
ATOM 32 O UNL 1 9.744 2.858 24.373 0.00 0.00 -0.425 OA
BRANCH 32 33
ATOM 33 C UNL 1 10.654 3.122 23.351 0.00 0.00 +0.309 C
ATOM 34 C UNL 1 10.470 2.094 22.280 0.00 0.00 +0.136 C
ATOM 35 O UNL 1 11.486 4.019 23.335 0.00 0.00 -0.251 OA
ENDBRANCH 32 33
ENDBRANCH 7 32
TORSDOF 10
ENDMDL