MODEL 1 REMARK VINA RESULT: -11.5 0.000 0.000 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 9.125 24.159 3.056 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 9.387 24.295 4.514 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 10.570 25.089 5.032 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 11.724 24.382 4.374 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 11.587 23.945 2.961 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 10.216 23.496 2.497 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.814 23.632 2.655 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.525 24.083 3.352 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 5.618 23.109 3.712 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 4.437 23.514 4.327 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 4.201 24.873 4.558 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 5.062 25.918 4.226 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 6.227 25.428 3.613 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 4.872 26.904 4.405 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.592 24.983 6.532 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 10.737 23.894 7.073 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 10.435 26.101 7.213 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 10.256 26.929 6.643 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.476 26.340 8.621 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 9.524 25.526 9.381 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 10.010 27.791 8.844 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 11.732 26.147 9.174 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 13.049 24.934 4.572 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.071 23.931 5.108 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 15.189 24.656 4.693 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 15.670 24.123 4.070 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.250 23.593 6.600 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.409 22.699 7.065 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.391 21.337 6.383 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 16.572 20.896 5.958 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 17.351 21.551 5.885 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.351 20.662 6.348 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.780 19.505 5.596 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 16.569 19.089 4.116 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 15.679 19.464 3.160 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 17.614 18.023 3.680 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 15.713 18.927 1.880 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 16.670 17.976 1.495 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 17.631 17.517 2.402 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 18.426 17.873 4.943 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 18.206 19.054 5.861 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 19.110 20.128 5.644 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 19.896 20.006 6.164 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 15.410 22.493 8.590 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.555 21.669 9.051 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 17.881 21.995 8.762 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 18.918 21.176 9.182 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 18.612 20.016 9.897 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 17.283 19.689 10.196 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 16.251 20.523 9.767 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 2 REMARK VINA RESULT: -10.6 1.425 4.304 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 9.000 24.308 2.873 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 9.173 24.492 4.339 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 10.359 25.246 4.905 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 11.515 24.455 4.354 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 11.448 23.967 2.954 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 10.090 23.568 2.415 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.693 23.832 2.404 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.412 24.099 3.204 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 6.016 25.411 3.357 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 4.865 25.662 4.099 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 4.153 24.598 4.662 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 4.484 23.248 4.556 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 5.652 23.080 3.795 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 3.950 22.486 4.974 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.277 25.202 6.407 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 10.224 24.128 6.992 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 10.251 26.359 7.038 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 10.232 27.179 6.431 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.245 26.649 8.437 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 10.036 28.069 8.739 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 11.658 26.344 8.965 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 9.298 25.925 9.144 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.852 24.947 4.621 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.708 24.005 5.468 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 13.814 24.874 6.556 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 12.989 25.338 6.642 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.229 22.640 5.995 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 14.236 21.517 6.285 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 14.896 21.679 7.649 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 15.851 20.795 7.929 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 15.927 19.950 7.364 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.619 22.646 8.374 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.787 21.007 9.019 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 17.167 19.795 9.911 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 16.466 18.733 10.388 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 18.667 19.847 10.316 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 17.062 17.762 11.181 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 18.420 17.813 11.529 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 19.234 18.865 11.094 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 19.120 21.101 9.610 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 18.142 21.483 8.523 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 18.433 20.905 7.258 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 19.373 20.834 7.137 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 15.332 21.424 5.210 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 15.183 20.224 4.349 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 14.992 20.307 2.968 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 14.821 19.160 2.208 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 14.841 17.920 2.849 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.040 17.831 4.232 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 15.212 18.994 4.983 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 3 REMARK VINA RESULT: -10.4 2.042 10.990 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 16.279 21.207 9.101 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 15.822 20.527 7.859 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 16.015 21.162 6.496 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 15.280 22.465 6.660 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 15.415 23.210 7.936 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 15.566 22.401 9.208 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.321 20.404 10.330 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 17.079 19.073 10.388 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 18.399 19.070 9.994 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 19.087 17.860 10.026 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.433 16.698 10.446 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 17.105 16.613 10.859 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 16.483 17.871 10.799 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 16.646 15.754 11.163 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.396 20.261 5.462 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 14.194 20.030 5.483 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.206 19.737 4.563 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 17.194 19.955 4.698 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.923 18.914 3.431 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 15.327 17.621 3.782 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 17.275 18.555 2.788 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 15.094 19.523 2.503 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 15.325 23.403 5.556 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.961 23.968 5.158 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 14.465 25.163 4.643 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 13.760 25.607 4.185 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.042 23.340 4.094 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.777 24.072 3.624 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 10.853 24.422 4.785 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 10.382 25.666 4.783 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 10.823 26.365 4.185 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 10.495 23.551 5.591 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 9.253 26.054 5.611 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 9.538 26.648 7.016 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 10.466 26.377 7.971 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 8.533 27.784 7.358 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 10.507 27.078 9.168 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 9.602 28.111 9.460 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 8.604 28.469 8.548 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 7.697 27.825 6.102 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 8.416 27.143 4.961 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 9.244 28.010 4.200 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 9.733 28.587 4.776 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 10.985 23.258 2.586 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 9.659 23.856 2.287 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 9.514 25.141 1.761 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 8.254 25.674 1.532 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 7.132 24.901 1.839 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 7.273 23.609 2.359 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 8.547 23.087 2.583 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 4 REMARK VINA RESULT: -10.3 2.034 10.326 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 16.597 21.035 9.112 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 16.138 20.312 7.895 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 16.211 20.952 6.523 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 15.379 22.190 6.719 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 15.514 22.953 7.985 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 15.794 22.167 9.250 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.765 20.248 10.339 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 17.270 18.800 10.295 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 16.587 17.862 11.039 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 17.052 16.550 11.020 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.182 16.222 10.264 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 18.928 17.107 9.487 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 18.396 18.405 9.559 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 19.750 16.847 8.941 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.620 19.996 5.522 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 14.475 19.587 5.660 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.394 19.625 4.521 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 17.348 19.985 4.560 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.110 18.798 3.391 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 17.277 18.553 2.538 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 15.134 19.582 2.496 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 15.571 17.568 3.732 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 15.293 23.122 5.612 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.883 23.290 5.044 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 14.185 22.749 3.793 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 14.610 23.423 3.276 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 12.639 22.565 5.589 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.270 23.258 5.594 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 10.519 23.054 4.284 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 9.350 23.683 4.193 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 8.914 24.048 5.040 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 11.043 22.435 3.346 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 8.679 23.861 2.917 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 7.128 23.886 2.896 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 6.175 23.203 3.584 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 6.599 24.921 1.862 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 4.822 23.426 3.372 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 4.357 24.372 2.446 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 5.252 25.129 1.682 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 7.890 25.488 1.327 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 9.035 25.187 2.266 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 9.242 26.182 3.259 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 9.193 25.796 4.126 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 11.382 24.767 5.874 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 11.012 25.115 7.269 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 11.910 25.704 8.161 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 11.532 25.978 9.467 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 10.237 25.653 9.875 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 9.330 25.069 8.981 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 9.725 24.800 7.671 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 5 REMARK VINA RESULT: -10.2 2.517 4.774 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 5.427 23.552 3.692 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 5.992 24.790 4.290 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 7.088 25.573 3.595 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 8.169 24.535 3.464 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 7.792 23.149 3.092 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 6.464 22.624 3.598 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 4.186 23.029 4.276 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 3.509 21.771 3.718 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 2.718 21.914 2.598 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 2.085 20.779 2.098 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.259 19.546 2.734 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 3.038 19.316 3.867 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 3.642 20.506 4.307 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 3.153 18.407 4.317 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 7.481 26.726 4.478 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 8.047 27.703 4.004 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 7.199 26.619 5.762 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 6.788 25.727 6.037 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 7.377 27.552 6.828 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 8.769 27.975 7.010 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 7.023 26.816 8.133 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 6.604 28.694 6.694 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 9.373 24.907 2.747 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 10.584 24.028 3.059 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.029 23.952 1.738 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 10.673 23.159 1.353 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 11.771 24.470 3.935 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.921 23.945 5.370 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 12.351 22.484 5.404 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 13.594 22.246 4.994 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 14.092 22.966 4.472 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 11.610 21.619 5.894 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.258 20.984 5.270 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 14.957 20.245 4.099 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 14.650 20.081 2.785 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 16.277 19.571 4.570 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 15.471 19.360 1.929 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 16.666 18.768 2.363 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 17.076 18.872 3.697 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 16.308 19.971 6.025 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 15.387 21.142 6.275 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 16.009 22.409 6.119 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 16.771 22.472 6.684 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 10.626 24.102 6.186 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 10.855 24.765 7.495 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 9.873 24.836 8.485 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 10.120 25.497 9.679 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 11.368 26.093 9.872 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 12.359 26.017 8.885 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 12.096 25.348 7.690 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 6 REMARK VINA RESULT: -10.1 1.933 10.911 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 15.581 23.095 6.886 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 15.543 21.742 6.268 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 15.135 21.546 4.822 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 13.755 22.147 4.810 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 13.511 23.400 5.566 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 14.283 23.602 6.855 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.261 23.224 8.180 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.899 22.013 8.871 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 18.266 21.863 8.766 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 18.849 20.755 9.374 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.050 19.837 10.062 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 16.667 19.913 10.216 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 16.157 21.055 9.577 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 16.102 19.232 10.723 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.139 20.072 4.523 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 14.482 19.300 5.210 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 15.885 19.668 3.513 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.435 20.402 3.066 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.045 18.368 2.943 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 14.776 17.708 2.625 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 16.684 17.479 4.026 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 16.823 18.364 1.796 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 13.068 22.221 3.537 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.828 23.117 3.546 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.107 23.729 2.322 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 11.281 23.989 1.930 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.382 22.592 3.497 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 9.208 23.555 3.263 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 9.371 24.855 4.041 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 9.556 24.717 5.351 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 9.346 23.821 5.791 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 9.437 25.942 3.447 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 10.048 25.811 6.170 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 9.024 26.640 6.987 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 7.759 27.069 6.735 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 9.606 27.040 8.373 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 7.042 27.811 7.664 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 7.572 28.153 8.917 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 8.867 27.766 9.278 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 10.968 26.393 8.318 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 11.010 25.331 7.244 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 10.635 24.038 7.697 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 9.774 24.067 8.100 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 7.854 22.922 3.628 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 6.710 23.624 2.993 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 5.461 23.735 3.607 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 4.410 24.368 2.960 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 4.623 24.890 1.683 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 5.876 24.787 1.067 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 6.923 24.149 1.730 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 7 REMARK VINA RESULT: -9.9 2.176 10.884 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 15.042 23.359 7.042 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 15.172 22.382 5.928 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 14.327 22.500 4.674 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 12.933 22.441 5.239 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 12.637 23.172 6.496 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 13.740 23.261 7.531 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.088 23.346 8.072 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.690 22.031 8.582 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 18.057 21.877 8.493 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 18.608 20.678 8.936 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 17.777 19.676 9.449 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 16.391 19.751 9.573 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 15.915 20.987 9.107 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 15.802 19.009 9.951 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 14.649 21.337 3.775 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 14.496 21.431 2.564 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 15.081 20.234 4.355 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 15.098 20.265 5.375 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.527 19.004 3.784 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 15.074 17.819 4.520 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 17.061 18.978 3.916 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 15.154 18.846 2.459 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 11.829 22.617 4.317 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.712 24.030 3.743 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.222 23.699 2.487 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 13.109 24.037 2.432 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.378 24.771 3.535 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 9.579 25.294 4.737 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 8.294 25.994 4.310 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 7.230 25.743 5.067 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 7.252 24.952 5.711 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 8.303 26.821 3.386 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 6.036 26.569 5.000 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 4.688 25.890 4.641 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 4.347 24.890 3.786 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 3.515 26.512 5.451 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 3.034 24.458 3.657 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 1.987 25.017 4.403 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 2.226 26.055 5.310 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 4.244 27.535 6.287 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 5.724 27.229 6.332 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 6.103 26.377 7.404 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 5.638 25.551 7.347 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 10.403 26.257 5.610 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 9.898 26.332 7.004 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 9.577 27.541 7.623 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 9.143 27.568 8.941 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 9.034 26.362 9.637 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 9.348 25.146 9.017 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 9.782 25.136 7.692 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 8 REMARK VINA RESULT: -9.8 1.794 3.600 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 8.418 27.033 7.025 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 9.240 26.360 5.984 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 9.991 25.077 6.281 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 10.872 25.498 7.427 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 10.307 26.378 8.481 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 9.278 27.406 8.057 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.501 28.089 6.578 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.000 27.823 6.408 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 5.213 27.853 7.540 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 3.853 27.593 7.395 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.328 27.311 6.130 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 4.051 27.261 4.939 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 5.410 27.534 5.169 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 3.649 27.053 4.025 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.768 24.688 5.053 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 11.779 25.304 4.739 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 10.301 23.679 4.345 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 9.415 23.296 4.677 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.836 23.035 3.187 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 9.996 21.943 2.684 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 12.145 22.349 3.619 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 11.071 23.905 2.135 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 11.692 24.479 8.051 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.148 24.475 7.583 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 13.444 25.746 8.079 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 12.689 26.304 7.928 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.221 23.501 8.103 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.441 23.148 7.240 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.284 21.799 6.549 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 16.397 21.295 6.024 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 17.206 21.902 5.893 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.205 21.189 6.593 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.488 19.899 5.631 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 16.174 19.524 4.159 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 15.265 19.976 3.256 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 17.119 18.396 3.655 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 15.197 19.460 1.969 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 16.064 18.452 1.521 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 17.036 17.912 2.371 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 17.982 18.169 4.872 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 17.892 19.346 5.816 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 18.856 20.359 5.568 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 18.860 20.990 6.278 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 16.747 23.141 8.053 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.914 21.900 8.849 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 15.873 21.333 9.587 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 16.083 20.192 10.346 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 17.358 19.620 10.361 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 18.403 20.180 9.617 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 18.175 21.328 8.858 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 9 REMARK VINA RESULT: -9.6 1.981 10.865 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 14.472 22.237 7.253 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 14.813 21.284 6.163 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 14.781 21.707 4.707 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 13.356 22.165 4.553 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 12.732 22.951 5.647 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 13.146 22.625 7.068 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 14.810 21.837 8.625 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.187 21.258 8.972 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 16.224 20.107 9.729 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 17.471 19.587 10.064 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.634 20.235 9.636 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 18.685 21.399 8.871 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 17.391 21.858 8.575 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 19.545 21.856 8.568 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.112 20.510 3.858 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 14.825 20.498 2.668 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 15.700 19.494 4.459 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 15.821 19.604 5.467 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.194 18.265 3.927 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 16.811 18.406 2.604 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 14.975 17.355 3.691 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 17.111 17.637 4.755 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.971 22.738 3.279 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.782 23.698 3.358 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.548 24.858 3.227 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 12.684 25.219 4.095 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.648 23.756 2.319 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 9.234 24.192 2.729 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 9.136 24.489 4.221 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 9.078 25.779 4.542 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 9.336 26.478 3.845 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 9.005 23.568 5.041 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 8.657 26.216 5.862 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 9.726 26.320 6.981 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 10.813 25.571 7.303 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 9.460 27.548 7.897 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 11.628 25.894 8.379 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 11.386 27.013 9.191 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 10.291 27.850 8.950 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 8.233 28.139 7.248 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 8.073 27.619 5.838 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 8.729 28.408 4.855 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 8.844 29.297 5.171 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 8.171 23.142 2.360 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 6.806 23.721 2.279 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 6.413 24.577 1.249 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 5.138 25.124 1.232 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 4.255 24.803 2.265 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 4.643 23.939 3.296 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 5.928 23.396 3.299 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 10 REMARK VINA RESULT: -9.5 2.431 10.943 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 17.730 19.308 9.961 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 17.910 19.049 8.508 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 17.840 20.172 7.492 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 16.462 20.723 7.740 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 15.983 20.855 9.139 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 16.441 19.811 10.137 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 18.101 18.232 10.887 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 19.310 18.364 11.822 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 19.371 19.475 12.634 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 20.476 19.611 13.471 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 21.479 18.637 13.465 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 21.494 17.487 12.677 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 20.350 17.424 11.865 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 22.236 16.787 12.688 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 18.000 19.579 6.118 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 18.877 19.985 5.367 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 17.151 18.630 5.774 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.426 18.432 6.465 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 17.083 17.835 4.590 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 18.128 16.810 4.511 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 17.370 18.772 3.402 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 15.860 17.204 4.422 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 16.066 21.899 6.991 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.740 21.748 6.245 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 15.047 20.502 5.693 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 15.955 20.308 5.893 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.367 21.638 6.934 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 12.244 22.629 6.600 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 11.794 22.519 5.148 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 10.604 23.050 4.878 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 9.972 23.272 5.647 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.558 22.065 4.284 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 10.184 23.320 3.514 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 8.673 23.537 3.237 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 7.543 22.971 3.737 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 8.454 24.638 2.160 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 6.281 23.361 3.310 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 6.096 24.365 2.348 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 7.191 25.012 1.765 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 9.875 25.046 1.863 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 10.801 24.598 2.970 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 10.957 25.551 4.012 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 10.519 26.363 3.783 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 12.648 24.086 6.887 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 11.728 24.754 7.841 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 10.344 24.574 7.802 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 9.518 25.247 8.690 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 10.096 26.111 9.623 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.484 26.289 9.670 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 12.301 25.604 8.771 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 11 REMARK VINA RESULT: -9.3 2.417 10.370 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 17.635 20.307 9.544 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 17.240 19.882 8.174 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 16.412 20.782 7.278 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 15.180 20.997 8.115 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 15.334 21.216 9.576 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 16.463 20.487 10.277 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 18.668 19.514 10.221 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 18.303 18.318 11.108 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 17.188 17.584 10.764 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 16.840 16.507 11.576 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 17.614 16.205 12.701 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 18.752 16.893 13.118 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 19.035 17.960 12.249 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 19.303 16.655 13.942 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 16.132 20.045 5.996 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 15.312 20.482 5.198 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.794 18.923 5.794 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 17.396 18.636 6.566 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.803 18.045 4.667 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 17.156 18.711 3.409 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 15.355 17.566 4.459 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 17.652 16.961 4.824 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 14.173 21.905 7.605 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.671 23.335 7.389 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 14.440 23.342 6.012 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 14.956 22.644 5.624 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.000 24.584 7.989 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 12.491 24.817 7.824 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 12.053 24.722 6.368 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 11.402 23.609 6.039 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 11.438 22.807 6.668 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.206 25.683 5.599 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 10.642 23.508 4.805 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 9.847 24.751 4.325 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 9.141 25.714 4.974 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 9.899 24.883 2.776 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 8.514 26.745 4.288 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 8.579 26.862 2.892 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 9.277 25.923 2.125 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 10.760 23.701 2.408 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 11.531 23.209 3.611 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 12.799 23.827 3.774 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 13.428 23.203 4.119 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 12.046 26.176 8.391 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 10.569 26.315 8.438 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 9.909 27.480 8.040 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 8.529 27.579 8.136 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 7.811 26.493 8.640 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 8.467 25.320 9.034 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 9.856 25.236 8.930 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 12 REMARK VINA RESULT: -8.9 2.404 10.285 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 18.242 18.858 9.879 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 18.177 18.739 8.398 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 18.121 19.967 7.510 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 16.882 20.654 8.017 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 16.629 20.690 9.480 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 17.074 19.494 10.297 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 18.587 17.648 10.635 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 17.551 16.929 11.507 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 17.991 16.353 12.680 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 17.059 15.681 13.467 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 15.725 15.605 13.054 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 15.199 16.157 11.887 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 16.199 16.815 11.153 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 14.221 16.090 11.605 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 18.000 19.513 6.080 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 18.828 19.862 5.249 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.968 18.749 5.781 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.316 18.588 6.549 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.616 18.111 4.553 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 15.306 17.452 4.590 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 17.620 16.964 4.338 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 16.625 18.970 3.465 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 16.552 21.945 7.448 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 15.112 22.057 6.944 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 15.101 20.809 6.317 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 14.218 20.643 6.009 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.878 22.139 7.862 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 12.683 23.027 7.487 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 11.955 22.515 6.250 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 11.451 23.456 5.456 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 11.359 24.409 5.808 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 11.951 21.306 5.975 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 11.027 23.158 4.098 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 9.614 23.614 3.650 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 8.410 23.671 4.278 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 9.624 24.097 2.171 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 7.272 24.138 3.634 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 7.297 24.584 2.304 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 8.483 24.564 1.562 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 11.080 23.923 1.815 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 11.925 23.817 3.064 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 12.398 25.065 3.547 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 12.091 25.771 2.990 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 13.096 24.491 7.251 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 12.100 25.454 7.783 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 11.019 25.913 7.027 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 10.133 26.842 7.552 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 10.343 27.312 8.850 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.421 26.849 9.614 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 12.303 25.914 9.073 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 13 REMARK VINA RESULT: -8.8 4.058 10.904 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 19.282 15.485 6.427 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 18.628 16.121 5.252 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 18.957 17.542 4.840 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 18.612 18.309 6.088 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 18.976 17.735 7.407 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 18.927 16.228 7.552 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 19.129 14.033 6.576 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 20.330 13.087 6.452 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 21.215 13.309 5.419 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 22.297 12.442 5.289 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 22.454 11.385 6.191 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 21.608 11.090 7.258 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 20.547 12.008 7.321 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 21.741 10.313 7.906 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 18.092 17.908 3.665 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 18.601 18.218 2.595 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.787 17.890 3.854 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.495 17.681 4.809 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.716 18.115 2.936 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 15.271 19.511 2.887 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 14.498 17.338 3.468 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 16.012 17.721 1.641 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.889 19.732 6.098 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 19.117 20.315 7.494 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 20.141 21.180 7.103 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 19.767 22.046 6.991 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.070 21.136 8.269 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 16.843 20.452 8.888 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.545 21.166 8.527 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 15.473 21.619 7.278 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 16.327 21.689 6.723 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.600 21.201 9.328 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.208 22.018 6.685 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 13.616 23.399 7.070 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 13.581 24.107 8.230 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 12.933 24.076 5.848 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 12.976 25.355 8.304 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 12.375 25.961 7.191 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 12.351 25.318 5.949 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 13.181 23.052 4.768 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 14.293 22.111 5.171 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.586 22.547 4.777 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 16.189 21.812 4.759 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 16.944 20.350 10.420 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 17.657 19.125 10.861 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 17.082 17.855 10.797 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 17.772 16.742 11.254 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 19.052 16.916 11.784 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 19.636 18.187 11.843 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 18.930 19.296 11.378 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 14 REMARK VINA RESULT: -8.7 5.574 11.291 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 19.372 15.675 5.843 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 18.624 16.362 4.755 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 18.755 17.855 4.529 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 18.327 18.404 5.863 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 18.782 17.722 7.100 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 18.937 16.215 7.052 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 19.417 14.209 5.805 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 20.714 13.457 5.482 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 20.781 12.122 5.819 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 21.964 11.439 5.547 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 23.036 12.112 4.953 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 23.051 13.456 4.582 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 21.826 14.071 4.888 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 23.844 13.928 4.148 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 17.833 18.247 3.406 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 18.252 18.319 2.258 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 16.582 18.515 3.726 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.379 18.484 4.725 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.466 18.843 2.897 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 15.846 19.308 1.560 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 14.766 20.053 3.544 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 14.572 17.796 2.741 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.411 19.838 6.055 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 19.092 20.256 7.360 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 20.169 20.893 6.742 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 19.830 21.413 6.022 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.480 21.235 8.378 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 17.623 20.718 9.543 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 18.292 19.563 10.278 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 17.478 18.583 10.660 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 16.471 18.747 10.669 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 19.526 19.517 10.391 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 17.988 17.285 11.067 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 18.606 17.145 12.483 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 19.373 17.964 13.249 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 18.247 15.771 13.117 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 19.798 17.589 14.517 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 19.457 16.353 15.084 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 18.674 15.431 14.379 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 17.395 15.160 12.032 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 16.900 16.224 11.080 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.657 16.800 11.456 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 14.951 16.423 10.942 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 16.224 20.272 9.083 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 15.483 21.355 8.389 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 15.117 21.274 7.044 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 14.457 22.325 6.426 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 14.166 23.469 7.174 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 14.524 23.551 8.525 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 15.186 22.485 9.132 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 15 REMARK VINA RESULT: -8.7 4.441 8.312 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 15.865 19.872 3.632 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 16.462 20.106 4.975 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 17.853 19.610 5.317 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 17.718 18.131 5.074 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 16.951 17.665 3.892 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 15.758 18.492 3.460 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 14.655 20.630 3.294 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 14.366 21.997 3.925 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 13.046 22.352 4.106 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 12.777 23.600 4.661 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 13.831 24.450 5.011 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 15.189 24.169 4.861 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 15.375 22.896 4.298 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 15.943 24.803 5.124 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 18.137 19.948 6.755 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 18.963 19.305 7.390 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 17.451 20.943 7.282 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 16.746 21.351 6.667 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 17.535 21.541 8.576 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 16.828 20.788 9.617 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 16.791 22.887 8.499 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 18.838 21.735 9.008 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.909 17.317 5.217 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 18.627 15.833 5.454 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 19.467 15.381 4.435 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 18.926 14.983 3.763 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.996 15.078 6.745 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 20.210 15.508 7.581 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 21.522 15.009 6.985 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 22.412 15.955 6.697 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 22.110 16.928 6.655 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 21.753 13.794 6.897 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 23.806 15.634 6.441 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 24.334 15.748 4.986 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 23.788 15.470 3.773 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 25.789 16.297 4.960 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 24.492 15.673 2.593 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 25.799 16.182 2.581 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 26.457 16.497 3.775 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 26.049 16.510 6.430 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 24.750 16.549 7.202 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 24.189 17.849 7.317 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 23.730 17.936 8.145 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 20.112 15.028 9.040 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 19.019 15.698 9.786 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 19.022 17.068 10.056 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 17.996 17.647 10.789 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 16.961 16.834 11.254 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 16.949 15.461 10.979 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 17.988 14.894 10.240 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 16 REMARK VINA RESULT: -8.6 5.659 8.929 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 2.670 25.498 4.229 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 2.613 26.937 3.854 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 3.591 27.941 4.430 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 3.345 27.793 5.908 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 3.142 26.434 6.469 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 2.432 25.416 5.601 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 1.891 24.559 3.413 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 2.133 23.047 3.485 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 3.380 22.617 3.886 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 3.612 21.245 3.935 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.596 20.353 3.579 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 1.312 20.703 3.164 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 1.158 22.099 3.143 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 0.583 20.036 2.909 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 3.233 29.305 3.907 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 2.587 29.421 2.873 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 3.657 30.343 4.601 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 4.242 30.111 5.404 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 3.430 31.740 4.409 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 3.897 32.236 3.111 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 4.297 32.482 5.442 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 2.099 32.103 4.545 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 4.187 28.556 6.807 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 5.666 28.168 6.760 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 6.140 29.480 6.708 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 6.465 29.640 5.829 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 6.405 27.440 7.898 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 7.926 27.240 7.839 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 8.425 27.050 6.412 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 8.134 25.876 5.858 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 7.829 25.106 6.454 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 8.958 27.988 5.800 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 8.242 25.664 4.425 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 8.910 24.358 3.921 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 9.963 23.620 4.360 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 8.194 23.817 2.650 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 10.362 22.458 3.713 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 9.699 21.973 2.575 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 8.604 22.657 2.036 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 7.097 24.838 2.474 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 6.880 25.613 3.753 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 5.923 25.029 4.625 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 6.190 24.150 4.865 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 8.390 26.046 8.691 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 9.860 25.844 8.634 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 10.761 26.695 9.276 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 12.129 26.490 9.165 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 12.587 25.417 8.398 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.687 24.556 7.759 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 10.314 24.775 7.881 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 17 REMARK VINA RESULT: -8.6 4.404 8.275 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 14.922 22.678 8.046 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 15.396 21.739 6.995 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 16.243 20.530 7.341 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 17.425 21.170 8.018 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 17.192 22.300 8.952 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 16.051 23.245 8.637 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 13.878 23.638 7.668 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 13.093 23.490 6.360 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 13.371 24.378 5.343 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 12.647 24.262 4.159 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 11.672 23.267 4.034 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 11.330 22.333 5.010 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 12.102 22.516 6.168 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 10.615 21.613 4.898 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 16.607 19.824 6.063 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 17.660 20.082 5.492 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 15.741 18.945 5.598 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 14.874 18.874 6.131 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.823 18.076 4.467 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 17.137 17.446 4.306 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 15.658 18.954 3.213 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 14.871 17.069 4.479 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.432 20.291 8.580 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 17.865 19.148 9.423 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 18.314 18.133 8.577 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 18.947 18.509 7.977 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.330 18.817 10.853 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 18.316 17.369 11.363 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 19.394 16.518 10.702 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 19.043 15.264 10.429 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 18.210 14.873 10.868 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 20.471 17.024 10.353 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 19.819 14.438 9.520 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 19.614 12.901 9.563 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 19.392 12.018 10.573 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 19.683 12.287 8.136 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 19.235 10.660 10.333 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 19.285 10.120 9.039 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 19.512 10.938 7.927 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 19.906 13.519 7.295 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 19.528 14.764 8.065 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 18.169 15.147 7.909 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 17.890 15.678 8.646 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 16.951 16.691 11.156 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.426 16.078 12.402 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 17.257 15.667 13.446 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 16.725 15.066 14.578 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 15.343 14.877 14.653 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 14.506 15.295 13.611 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 15.055 15.899 12.480 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 18 REMARK VINA RESULT: -8.5 5.630 8.900 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1517 and C31_1559 REMARK 2 A between atoms: C2_1519 and C3_1520 REMARK I between atoms: C3_1520 and N2_1522 REMARK 3 A between atoms: N2_1522 and C4_1524 REMARK 4 A between atoms: N3_1528 and C10_1531 REMARK 5 A between atoms: C10_1531 and C11_1532 REMARK 6 A between atoms: C11_1532 and O2_1533 REMARK 7 A between atoms: C11_1532 and C12_1535 REMARK 8 A between atoms: C12_1535 and C13_1536 REMARK 9 A between atoms: C13_1536 and C21_1544 REMARK 10 A between atoms: C13_1536 and C14_1537 REMARK 11 A between atoms: C14_1537 and C15_1538 REMARK I between atoms: C21_1544 and N4_1546 REMARK 12 A between atoms: N4_1546 and C22_1548 REMARK 13 A between atoms: C23_1549 and O4_1550 REMARK 14 A between atoms: C31_1559 and C32_1560 ROOT HETATM 1 N1 MK1 B 902 2.684 26.143 3.763 1.00 28.25 0.146 N HETATM 2 C1 MK1 B 902 2.565 27.624 3.816 1.00 30.30 0.282 C HETATM 3 C2 MK1 B 902 3.538 28.466 4.616 1.00 27.27 0.190 C HETATM 4 N3 MK1 B 902 3.370 27.896 5.999 1.00 28.91 -0.357 N HETATM 5 C8 MK1 B 902 3.236 26.426 6.158 1.00 26.24 0.133 C HETATM 6 C9 MK1 B 902 2.516 25.666 5.063 1.00 27.47 0.274 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 1.895 25.440 2.744 1.00 36.25 0.278 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 2.512 25.023 1.404 1.00 42.75 0.028 A HETATM 9 C36 MK1 B 902 3.768 24.454 1.427 1.00 44.71 0.001 A HETATM 10 C35 MK1 B 902 4.342 24.092 0.212 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.646 24.312 -0.981 1.00 50.60 0.072 A HETATM 12 N5 MK1 B 902 2.378 24.879 -1.093 1.00 51.38 -0.351 N HETATM 13 C33 MK1 B 902 1.869 25.215 0.173 1.00 47.41 0.070 A HETATM 14 H5 MK1 B 902 1.886 25.030 -1.974 1.00 0.00 0.166 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 3.113 29.906 4.517 1.00 28.85 0.252 C HETATM 16 O1 MK1 B 902 2.053 30.202 3.981 1.00 29.59 -0.270 OA HETATM 17 N2 MK1 B 902 3.936 30.808 5.014 1.00 22.29 -0.347 N HETATM 18 H2 MK1 B 902 4.817 30.435 5.371 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 3.793 32.224 5.134 1.00 23.47 0.064 C HETATM 20 C7 MK1 B 902 4.199 32.958 3.932 1.00 22.75 0.022 C HETATM 21 C5 MK1 B 902 4.781 32.685 6.221 1.00 27.66 0.022 C HETATM 22 C6 MK1 B 902 2.504 32.620 5.455 1.00 21.71 0.022 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 4.231 28.409 7.045 1.00 20.86 0.127 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 5.695 27.985 6.914 1.00 21.68 0.133 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 6.196 29.285 6.829 1.00 15.87 -0.383 OA HETATM 26 H2 MK1 B 902 7.134 29.249 6.974 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 6.481 27.243 8.011 1.00 21.49 0.041 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 8.005 27.083 7.908 1.00 26.89 0.086 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 8.476 27.004 6.461 1.00 29.35 0.231 C HETATM 30 N4 MK1 B 902 8.325 25.818 5.877 1.00 31.19 -0.341 N HETATM 31 H4 MK1 B 902 8.143 24.998 6.455 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 8.861 28.021 5.866 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 8.411 25.664 4.435 1.00 29.22 0.130 C HETATM 34 C30 MK1 B 902 8.976 24.335 3.868 1.00 31.86 -0.004 A HETATM 35 C29 MK1 B 902 9.970 23.499 4.267 1.00 27.70 -0.003 A HETATM 36 C25 MK1 B 902 8.217 23.909 2.579 1.00 31.29 -0.022 A HETATM 37 C28 MK1 B 902 10.276 22.341 3.564 1.00 29.01 -0.000 A HETATM 38 C27 MK1 B 902 9.575 21.961 2.410 1.00 28.00 -0.000 A HETATM 39 C26 MK1 B 902 8.534 22.751 1.909 1.00 32.00 -0.004 A HETATM 40 C24 MK1 B 902 7.201 25.018 2.456 1.00 32.05 0.058 C HETATM 41 C23 MK1 B 902 7.048 25.749 3.770 1.00 28.82 0.139 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 6.051 25.201 4.620 1.00 28.32 -0.382 OA HETATM 43 H4 MK1 B 902 5.832 25.817 5.310 1.00 0.00 0.210 HD ENDBRANCH 41 42 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 HETATM 44 C14 MK1 B 902 8.513 25.845 8.667 1.00 28.67 0.036 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 9.980 25.659 8.531 1.00 26.89 -0.022 A HETATM 46 C16 MK1 B 902 10.541 24.652 7.743 1.00 29.22 -0.004 A HETATM 47 C17 MK1 B 902 11.917 24.492 7.674 1.00 29.22 -0.000 A HETATM 48 C18 MK1 B 902 12.731 25.355 8.410 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 12.173 26.371 9.196 1.00 29.25 -0.000 A HETATM 50 C20 MK1 B 902 10.788 26.520 9.253 1.00 29.96 -0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL