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_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 9.138 24.082 3.130 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 9.411 24.255 4.582 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 10.593 25.068 5.071 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 11.746 24.352 4.421 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 11.601 23.879 3.021 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 10.229 23.411 2.579 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.828 23.538 2.753 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.534 24.053 3.395 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 5.564 23.127 3.712 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 4.379 23.591 4.277 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 4.203 24.960 4.503 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 5.130 25.959 4.212 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 6.294 25.412 3.648 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 4.983 26.954 4.385 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.628 24.999 6.573 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 10.782 23.925 7.140 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 10.473 26.133 7.228 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 10.286 26.946 6.639 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.525 26.407 8.628 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 9.556 25.634 9.413 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 10.092 27.873 8.816 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 11.778 26.199 9.182 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 13.070 24.916 4.595 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.104 23.929 5.140 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 15.213 24.643 4.682 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 15.583 24.170 3.946 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.313 23.635 6.637 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.466 22.736 7.103 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.432 21.367 6.433 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 16.602 20.927 5.976 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 17.375 21.584 5.873 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.394 20.689 6.435 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.803 19.534 5.618 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 16.573 19.109 4.144 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.670 19.480 3.198 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 17.611 18.040 3.700 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.687 18.936 1.921 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 16.638 17.982 1.528 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.611 17.527 2.425 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 18.440 17.897 4.953 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 18.233 19.083 5.867 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 19.134 20.155 5.632 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 19.824 20.154 6.286 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 15.475 22.542 8.629 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.613 21.708 9.090 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 17.944 22.046 8.837 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 18.975 21.217 9.255 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 18.657 20.038 9.932 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 17.324 19.699 10.195 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 16.299 20.543 9.769 1.00 29.96 0.007 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: -10.2 1.972 10.336 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 16.374 21.147 9.084 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 15.875 20.493 7.844 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 16.000 21.167 6.492 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 15.251 22.452 6.722 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 15.429 23.166 8.012 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 15.647 22.325 9.253 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.481 20.313 10.287 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 17.106 18.913 10.235 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 16.562 17.940 11.046 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 17.138 16.672 11.018 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.234 16.422 10.187 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 18.842 17.346 9.339 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 18.205 18.595 9.424 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 19.641 17.144 8.739 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.352 20.284 5.460 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 14.147 20.070 5.498 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 16.141 19.758 4.544 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 17.133 19.961 4.665 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.828 18.948 3.410 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 16.997 18.612 2.590 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 14.937 19.796 2.484 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 15.190 17.763 3.740 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 15.235 23.421 5.644 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.884 24.110 5.442 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 14.373 25.095 4.582 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 14.960 24.679 3.962 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 12.669 23.449 4.767 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.252 23.678 5.312 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 10.179 23.263 4.312 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 9.331 24.224 3.955 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 9.279 25.075 4.514 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 10.196 22.134 3.800 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 8.476 24.089 2.788 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 6.977 23.753 3.006 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 6.320 22.954 3.888 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 6.080 24.507 1.984 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 4.938 22.832 3.872 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 4.137 23.528 2.953 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 4.711 24.374 1.998 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 7.111 25.289 1.209 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 8.407 25.375 1.981 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 8.491 26.501 2.842 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 9.287 26.461 3.360 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 11.013 25.142 5.719 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 10.750 25.292 7.173 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 9.537 24.927 7.759 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 9.321 25.119 9.116 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 10.340 25.686 9.885 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.561 26.046 9.302 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 11.763 25.846 7.937 1.00 29.96 0.007 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: -10.0 1.978 10.840 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 15.424 23.181 6.587 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 15.587 21.945 5.775 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 15.121 21.882 4.334 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 13.658 22.209 4.471 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 13.247 23.276 5.418 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 14.057 23.435 6.688 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.158 23.252 7.856 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.590 21.983 8.601 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 15.657 21.365 9.406 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 16.049 20.224 10.101 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 17.356 19.743 9.970 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 18.357 20.306 9.180 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 17.883 21.448 8.514 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 19.305 19.938 9.098 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.368 20.491 3.816 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 14.868 20.127 2.759 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 16.124 19.703 4.555 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 16.422 20.106 5.444 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.593 18.377 4.311 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 17.047 18.160 2.934 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 15.385 17.436 4.473 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 17.621 17.993 5.159 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.882 22.331 3.254 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.646 23.222 3.386 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.875 23.932 2.207 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.796 23.850 1.989 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.197 22.700 3.354 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 9.019 23.675 3.217 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 9.226 24.943 4.036 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 9.466 24.753 5.330 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 9.267 23.842 5.745 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 9.275 26.052 3.481 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 10.003 25.811 6.168 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 9.015 26.656 7.015 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 7.763 27.132 6.786 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 9.623 27.003 8.403 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 7.079 27.876 7.739 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 7.633 28.171 8.993 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 8.918 27.733 9.332 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 10.962 26.313 8.320 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 10.958 25.275 7.221 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 10.544 23.985 7.649 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 10.158 23.506 6.924 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 7.681 23.033 3.623 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 6.520 23.656 2.938 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 5.234 23.649 3.481 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 4.172 24.211 2.788 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 4.412 24.783 1.537 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 5.702 24.799 0.992 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 6.760 24.230 1.701 1.00 29.96 0.007 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: -9.9 2.716 5.690 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 7.477 27.038 5.784 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 6.811 26.688 4.500 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 7.111 25.386 3.785 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 8.598 25.490 3.573 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 9.442 26.038 4.664 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 8.845 27.127 5.532 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 6.918 28.160 6.547 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 5.414 28.266 6.825 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 4.769 27.141 7.293 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 3.399 27.226 7.528 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.723 28.426 7.287 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 3.297 29.605 6.816 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 4.676 29.438 6.605 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 2.786 30.472 6.647 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 6.332 25.360 2.499 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 6.862 25.697 1.448 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 5.072 24.977 2.570 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 4.735 24.788 3.514 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 4.105 24.783 1.538 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 3.453 26.024 1.106 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 2.968 23.937 2.140 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 4.621 24.165 0.410 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 9.271 24.353 2.979 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 9.805 23.341 3.994 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 9.210 22.231 3.391 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 9.211 21.519 4.020 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 11.298 23.028 4.199 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.896 22.961 5.611 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 12.604 21.636 5.872 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 13.639 21.378 5.078 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.758 21.919 4.221 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.283 20.929 6.839 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.605 20.341 5.400 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.369 19.656 4.236 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.010 19.279 2.981 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 16.844 19.361 4.632 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.911 18.674 2.116 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 17.243 18.425 2.479 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.717 18.770 3.750 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 16.890 19.919 6.033 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 15.737 20.867 6.267 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 16.025 22.218 5.934 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 16.562 22.256 5.151 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 10.836 23.182 6.704 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 11.152 24.341 7.576 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 12.447 24.842 7.721 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 12.703 25.904 8.576 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 11.641 26.462 9.291 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 10.339 25.968 9.143 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 10.098 24.900 8.279 1.00 29.96 0.007 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: -9.9 1.446 2.341 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 8.596 24.252 3.236 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 9.030 24.893 4.506 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 10.471 24.821 4.974 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 10.691 23.335 5.056 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 10.134 22.466 3.989 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 8.816 22.881 3.366 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.272 24.615 2.718 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.020 24.536 3.600 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 5.286 23.370 3.565 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 4.137 23.300 4.348 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.761 24.393 5.134 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 4.445 25.604 5.227 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 5.588 25.595 4.411 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 4.154 26.391 5.808 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.570 25.507 6.309 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 11.655 25.890 6.728 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 9.451 25.655 6.991 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 8.628 25.231 6.560 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 9.206 26.312 8.234 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 9.900 27.597 8.365 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 9.816 25.429 9.338 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 7.860 26.533 8.482 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.023 22.873 5.395 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 12.205 22.520 6.872 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.802 21.190 6.734 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 11.820 20.972 5.809 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.561 22.533 7.602 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 14.676 23.493 7.164 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.351 23.038 5.876 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 15.664 21.747 5.822 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 15.669 21.199 6.683 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 15.478 23.818 4.920 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.001 21.097 4.567 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 16.915 19.844 4.607 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 17.991 19.499 5.361 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 16.469 18.792 3.551 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 18.640 18.283 5.194 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 18.220 17.337 4.248 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.124 17.591 3.416 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 15.272 19.478 2.940 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 14.768 20.578 3.846 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 13.793 20.149 4.785 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 12.919 20.296 4.442 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 15.749 23.675 8.251 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.116 22.394 8.906 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 17.294 21.706 8.606 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 17.578 20.493 9.216 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 16.665 19.972 10.134 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.487 20.662 10.444 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 15.215 21.881 9.823 1.00 29.96 0.007 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: -9.9 2.415 10.624 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 14.017 22.470 7.311 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 14.418 21.685 6.112 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 14.145 22.193 4.710 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 12.650 22.358 4.731 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 12.006 22.921 5.944 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 12.628 22.589 7.285 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 14.574 22.053 8.603 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.010 21.529 8.722 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 17.036 22.446 8.632 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 18.343 21.973 8.719 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 18.579 20.606 8.890 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 17.604 19.615 8.990 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 16.317 20.171 8.894 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 17.797 18.622 9.116 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 14.611 21.152 3.730 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 14.649 21.403 2.532 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 14.952 19.977 4.222 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 14.809 19.876 5.227 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.489 18.823 3.574 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 14.860 18.531 2.282 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 15.144 17.610 4.456 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 16.858 18.897 3.369 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.022 22.927 3.555 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.390 24.300 3.785 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.260 24.984 2.935 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 11.804 25.147 2.117 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 9.948 24.666 3.386 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 8.955 25.186 4.435 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 7.563 25.395 3.851 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 6.782 24.318 3.838 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 7.200 23.398 3.977 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 7.178 26.529 3.528 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 5.348 24.420 3.628 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 4.799 24.254 2.187 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 5.256 24.638 0.966 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 3.448 23.483 2.188 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 4.556 24.350 -0.198 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 3.345 23.642 -0.185 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 2.782 23.203 1.018 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 3.270 23.203 3.660 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 4.583 23.353 4.393 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 5.345 22.156 4.461 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 5.260 21.761 5.321 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 9.425 26.499 5.083 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 9.426 26.432 6.566 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 9.724 25.261 7.266 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 9.676 25.235 8.652 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 9.322 26.400 9.335 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 9.030 27.579 8.638 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 9.083 27.590 7.244 1.00 29.96 0.007 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 2.491 4.208 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 6.331 24.257 2.998 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 6.705 25.348 3.938 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 8.060 26.023 3.864 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 8.993 24.856 4.046 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 8.680 23.573 3.367 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 7.219 23.203 3.210 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 4.917 23.869 2.948 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 4.105 23.977 1.652 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 4.624 24.748 0.634 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 3.882 24.866 -0.539 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.650 24.215 -0.652 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 2.055 23.419 0.326 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 2.863 23.350 1.472 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 1.154 22.951 0.223 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 8.150 27.029 4.978 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 8.834 28.037 4.848 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 7.479 26.762 6.081 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 7.005 25.859 6.086 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 7.308 27.535 7.270 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 7.112 26.722 8.474 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 5.990 28.317 7.112 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 8.358 28.405 7.515 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 10.415 25.112 3.941 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.192 24.031 3.188 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.243 24.869 2.811 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.793 25.011 3.573 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 11.796 22.780 3.852 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 12.247 22.814 5.319 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 12.935 21.521 5.738 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 13.831 21.047 4.876 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.841 21.406 3.921 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.735 21.034 6.861 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.795 20.031 5.261 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.556 19.273 4.142 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.195 18.819 2.913 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 17.030 18.999 4.554 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 16.094 18.160 2.086 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 17.426 17.930 2.463 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.902 18.352 3.709 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 17.079 19.643 5.917 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 15.928 20.607 6.093 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 16.219 21.933 5.676 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 17.149 22.028 5.506 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 11.078 23.089 6.281 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 11.381 24.175 7.247 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 12.684 24.602 7.515 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 12.923 25.595 8.453 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 11.838 26.159 9.127 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 10.530 25.739 8.857 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 10.305 24.740 7.910 1.00 29.96 0.007 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: -9.9 1.777 2.484 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 6.791 25.072 2.756 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 7.326 25.681 4.003 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 8.763 26.154 4.095 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 9.521 24.893 3.782 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 9.021 24.004 2.703 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 7.521 23.909 2.514 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 5.335 24.916 2.656 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 4.640 23.616 3.079 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 3.459 23.287 2.448 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 2.813 22.118 2.841 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.365 21.323 3.850 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 4.550 21.582 4.537 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 5.139 22.774 4.083 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 4.937 20.988 5.270 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 9.008 26.658 5.492 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 9.173 27.853 5.698 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 9.048 25.757 6.454 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 8.964 24.790 6.139 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 9.190 25.917 7.866 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 8.032 26.552 8.503 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 10.347 26.908 8.091 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 9.438 24.727 8.531 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 10.965 24.984 3.688 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.713 23.962 4.545 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.787 23.821 3.664 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 13.121 22.936 3.747 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 12.283 24.259 5.944 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 13.530 23.522 6.453 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 13.518 22.046 6.075 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 14.545 21.640 5.332 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 15.128 22.335 4.867 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.659 21.282 6.540 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.854 20.230 5.168 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.237 19.718 3.755 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 14.803 20.024 2.504 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 16.351 18.635 3.835 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.331 19.406 1.378 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 16.345 18.440 1.462 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 16.862 18.048 2.701 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 16.595 18.574 5.322 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 16.052 19.809 6.003 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 16.986 20.874 6.095 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 17.835 20.596 5.771 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 13.697 23.644 7.978 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 14.894 22.921 8.477 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 14.806 21.728 9.196 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 15.950 21.106 9.676 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 17.191 21.696 9.427 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 17.284 22.889 8.700 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 16.125 23.502 8.224 1.00 29.96 0.007 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: -9.8 1.766 3.609 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 8.456 27.026 7.102 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 9.251 26.351 6.041 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 9.980 25.049 6.309 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 10.882 25.434 7.450 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 10.348 26.309 8.524 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 9.336 27.365 8.129 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.555 28.106 6.682 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.051 27.868 6.505 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 5.260 27.910 7.633 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 3.895 27.675 7.482 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.371 27.405 6.214 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 4.099 27.345 5.027 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 5.461 27.592 5.264 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 3.696 27.147 4.110 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.733 24.663 5.066 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 11.699 25.319 4.699 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 10.294 23.611 4.403 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 9.441 23.194 4.777 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.822 22.961 3.246 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 10.968 23.851 2.090 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 9.780 21.918 2.802 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 12.047 22.353 3.468 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 11.689 24.389 8.048 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.066 24.216 7.404 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 13.352 25.582 7.348 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.865 25.954 6.622 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.254 23.509 8.082 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.501 23.126 7.272 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.353 21.765 6.601 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 16.461 21.279 6.049 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 17.252 21.903 5.886 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.290 21.132 6.685 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 16.573 19.881 5.670 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 16.267 19.487 4.201 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.354 19.919 3.292 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 17.228 18.368 3.710 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.296 19.390 2.009 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 16.177 18.389 1.573 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.154 17.870 2.430 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 18.091 18.164 4.931 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 17.983 19.349 5.863 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 18.934 20.372 5.607 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 19.343 20.237 4.760 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 16.776 23.121 8.132 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.936 21.863 8.903 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 15.896 21.296 9.643 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 16.102 20.138 10.378 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 17.368 19.549 10.366 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 18.411 20.110 9.619 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 18.189 21.274 8.885 1.00 29.96 0.007 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: -9.8 2.141 10.840 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 15.526 23.352 6.958 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 15.553 22.221 5.992 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 14.934 22.346 4.614 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 13.508 22.691 4.950 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 13.242 23.645 6.055 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 14.189 23.628 7.239 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.393 23.249 8.138 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 16.740 21.890 8.757 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 15.790 21.291 9.557 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 16.107 20.066 10.139 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 17.357 19.485 9.905 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 18.370 20.022 9.112 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 17.974 21.253 8.563 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 19.276 19.582 8.953 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 15.071 21.023 3.911 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 14.509 20.831 2.840 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 15.800 20.101 4.508 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 16.156 20.365 5.427 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.172 18.792 4.075 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 15.112 17.794 4.250 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 17.307 18.317 5.000 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 16.578 18.747 2.750 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 12.612 22.981 3.848 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.765 24.240 4.045 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.229 24.884 2.897 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 13.035 25.336 3.118 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.226 24.260 4.013 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 9.434 25.077 5.043 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 8.272 25.831 4.406 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 7.127 25.790 5.082 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 7.009 25.098 5.821 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 8.448 26.519 3.389 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 6.040 26.709 4.792 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 4.787 26.162 4.058 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 4.613 25.251 3.065 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 3.487 26.819 4.604 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 3.351 24.931 2.582 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 2.185 25.520 3.092 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 2.250 26.475 4.113 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 4.043 27.725 5.675 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 5.443 27.303 6.057 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 5.490 26.355 7.114 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 5.815 26.765 7.908 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 10.322 26.080 5.799 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 10.299 25.864 7.268 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 9.166 25.407 7.943 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 9.178 25.255 9.322 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 10.344 25.569 10.023 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.485 26.021 9.349 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 11.458 26.168 7.962 1.00 29.96 0.007 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: -9.7 2.507 11.149 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 18.017 19.125 9.688 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 17.939 18.977 8.210 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 17.613 20.156 7.315 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 16.275 20.586 7.851 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 16.057 20.588 9.319 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 16.755 19.518 10.133 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 18.619 18.020 10.443 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 19.129 18.217 11.876 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 19.564 19.475 12.233 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 20.047 19.655 13.526 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 20.081 18.576 14.414 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 19.661 17.276 14.135 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 19.189 17.178 12.816 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 19.693 16.502 14.798 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 17.550 19.669 5.893 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 18.457 19.925 5.111 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 16.482 18.981 5.543 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 15.770 18.896 6.269 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 16.160 18.334 4.311 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 15.666 19.252 3.279 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 14.974 17.394 4.593 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 17.221 17.624 3.771 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 15.675 21.776 7.281 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.147 21.800 7.349 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 14.072 22.990 8.075 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 13.246 23.410 7.868 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 13.230 21.935 6.120 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 13.615 22.856 4.954 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 13.141 24.288 5.174 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 12.132 24.429 6.029 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 11.587 23.610 6.296 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 13.751 25.240 4.665 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 11.788 25.723 6.593 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 10.401 26.330 6.255 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 9.636 26.337 5.132 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 9.800 27.071 7.483 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 8.398 26.964 5.097 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 7.860 27.618 6.215 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 8.565 27.675 7.422 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 10.872 26.842 8.519 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 11.770 25.697 8.112 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 11.331 24.428 8.576 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 11.163 23.849 7.842 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 13.067 22.352 3.607 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 11.683 22.821 3.346 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 10.564 22.225 3.931 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 9.286 22.672 3.630 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 9.139 23.729 2.728 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 10.259 24.335 2.146 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 11.537 23.874 2.459 1.00 29.96 0.007 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: -9.5 2.241 3.527 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 6.553 24.726 3.216 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 7.183 25.487 4.328 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 8.656 25.846 4.304 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 9.298 24.490 4.191 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 8.687 23.478 3.293 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 7.178 23.481 3.158 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 5.086 24.680 3.179 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 4.335 24.149 1.953 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 4.737 24.598 0.713 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 4.045 24.135 -0.404 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.978 23.246 -0.243 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 2.509 22.745 0.970 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 3.256 23.257 2.043 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 1.728 22.096 1.066 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 8.993 26.554 5.588 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 9.376 27.716 5.571 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 8.868 25.861 6.703 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 8.606 24.883 6.573 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 9.041 26.260 8.063 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 10.279 27.009 8.301 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 9.203 24.972 8.892 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 7.989 27.018 8.551 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 10.739 24.441 4.049 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.236 23.376 3.070 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.875 24.277 2.217 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.804 24.263 2.417 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 12.242 22.269 3.434 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 13.259 22.478 4.565 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 14.643 21.961 4.195 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 14.703 20.671 3.874 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.921 20.061 4.114 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 15.603 22.740 4.097 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 15.856 20.109 3.191 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 16.883 19.297 4.022 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 17.382 19.435 5.279 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 17.425 18.084 3.213 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 18.311 18.543 5.797 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 18.782 17.445 5.062 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 18.337 17.210 3.756 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 16.657 18.226 1.922 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 15.451 19.117 2.113 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 14.277 18.420 2.503 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 14.189 18.426 3.449 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 12.814 21.812 5.879 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 13.735 22.105 7.005 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 14.554 21.131 7.580 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 15.373 21.442 8.656 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 15.363 22.746 9.154 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 14.549 23.728 8.575 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 13.731 23.400 7.494 1.00 29.96 0.007 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: -9.5 2.517 6.185 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 10.980 25.425 8.780 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 10.827 24.679 7.502 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 11.715 23.496 7.168 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 13.085 24.116 7.231 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 13.386 25.084 8.315 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 12.259 25.981 8.786 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 9.904 26.352 9.149 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 8.809 26.744 8.150 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 9.185 27.476 7.044 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 8.192 27.852 6.143 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 6.863 27.487 6.379 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 6.400 26.751 7.468 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 7.458 26.411 8.326 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 5.424 26.494 7.622 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 11.353 23.005 5.793 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 11.565 21.842 5.476 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 10.820 23.883 4.965 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 10.760 24.834 5.330 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 10.315 23.715 3.640 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 11.364 23.616 2.621 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 9.551 25.004 3.285 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 9.488 22.611 3.503 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 14.225 23.241 7.048 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.503 22.318 8.236 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 13.704 21.272 7.773 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 13.492 21.445 6.863 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 15.890 21.743 8.578 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 16.406 20.478 7.877 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 17.504 19.787 8.676 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 17.081 18.973 9.640 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 16.111 19.031 9.951 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 18.694 19.907 8.349 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 17.967 18.004 10.261 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 18.730 18.420 11.546 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 19.308 19.581 11.952 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 18.829 17.234 12.547 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 19.939 19.691 13.184 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 20.009 18.617 14.085 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 19.450 17.375 13.766 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 18.082 16.156 11.801 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 17.223 16.759 10.713 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.910 17.097 11.137 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 15.928 17.438 12.024 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 16.930 20.770 6.460 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.652 19.663 5.512 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 17.639 19.101 4.700 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 17.326 18.092 3.801 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 16.004 17.649 3.722 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.012 18.204 4.540 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 15.343 19.217 5.439 1.00 29.96 0.007 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: -9.0 1.953 4.090 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 8.412 27.164 7.240 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 8.946 26.367 6.103 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 9.630 25.033 6.328 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 10.756 25.418 7.248 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 10.493 26.396 8.334 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 9.492 27.498 8.056 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 7.517 28.281 6.916 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 6.036 28.050 6.595 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 5.724 27.498 5.372 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 4.379 27.304 5.067 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 3.396 27.671 5.990 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 3.624 28.234 7.245 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 5.000 28.395 7.476 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 2.891 28.494 7.905 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.106 24.514 4.998 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 11.279 24.639 4.670 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 9.206 23.944 4.221 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 8.252 23.965 4.584 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 9.352 23.303 2.953 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 9.966 21.974 3.036 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 10.352 24.142 2.138 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 8.157 23.172 2.264 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 11.596 24.355 7.762 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 13.038 24.394 7.253 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 12.989 25.727 6.839 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.081 26.006 6.854 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.277 24.220 8.150 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.189 22.995 7.995 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 14.915 22.238 6.700 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 15.480 22.750 5.610 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 15.843 23.703 5.638 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.302 21.160 6.717 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 15.594 21.985 4.381 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.890 20.466 4.482 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 16.670 19.722 5.310 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 15.114 19.670 3.394 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 16.755 18.341 5.186 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 16.039 17.633 4.209 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 15.209 18.302 3.302 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 14.360 20.778 2.701 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 14.308 22.013 3.572 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 13.183 22.060 4.438 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 13.467 22.093 5.344 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 15.061 22.019 9.178 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.273 21.180 9.355 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 16.246 19.950 10.015 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 17.410 19.216 10.190 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 18.610 19.731 9.694 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 18.640 20.960 9.024 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 17.461 21.686 8.856 1.00 29.96 0.007 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: -9.0 2.344 4.969 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 5.526 24.129 3.609 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 6.189 25.236 4.349 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 7.374 25.978 3.763 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 8.355 24.859 3.541 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 7.859 23.563 3.013 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 6.472 23.120 3.434 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 4.224 23.671 4.109 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 3.590 22.368 3.608 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 3.786 21.230 4.361 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 3.229 20.040 3.901 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.501 20.027 2.707 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 2.256 21.128 1.889 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 2.848 22.285 2.421 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 1.721 21.098 1.021 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 7.849 26.986 4.774 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 8.665 27.842 4.457 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 7.358 26.887 5.994 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 6.739 26.090 6.143 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 7.552 27.718 7.139 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 7.246 27.048 8.407 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 6.524 28.860 7.046 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 8.836 28.231 7.233 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 9.608 25.186 2.891 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 10.725 24.171 3.139 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.740 24.967 2.606 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 11.681 24.924 1.658 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 11.173 23.702 4.536 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 12.616 23.926 5.010 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 13.091 22.818 5.943 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 14.385 22.849 6.251 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 15.016 23.423 5.693 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 12.280 22.030 6.451 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.920 22.084 7.364 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 16.129 21.148 7.103 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 16.482 20.350 6.061 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 17.115 21.159 8.306 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 17.651 19.601 6.079 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 18.540 19.630 7.165 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 18.272 20.415 8.291 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 16.439 22.140 9.232 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 15.436 22.981 8.477 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.980 24.175 7.932 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 15.331 24.618 7.397 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 12.793 25.281 5.717 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 12.037 25.360 6.992 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 12.632 25.743 8.196 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 11.896 25.767 9.371 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 10.549 25.399 9.329 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 9.947 25.021 8.123 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 10.701 25.003 6.949 1.00 29.96 0.007 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: -8.9 2.417 4.837 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 3.958 24.510 3.816 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 4.959 25.478 4.337 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 6.303 25.663 3.663 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 6.869 24.270 3.723 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 5.971 23.118 3.456 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 4.527 23.239 3.898 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 2.591 24.606 4.342 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 2.050 25.918 4.923 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 1.494 26.824 4.046 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 1.019 28.026 4.565 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 1.117 28.281 5.936 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 1.663 27.421 6.888 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 2.118 26.236 6.287 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 1.725 27.626 7.885 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 7.101 26.658 4.461 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 7.825 27.468 3.894 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 6.990 26.600 5.773 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 6.408 25.836 6.120 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 7.552 27.433 6.787 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 7.652 26.778 8.096 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 6.568 28.596 7.010 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 8.809 27.920 6.463 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 8.144 24.036 3.076 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 9.097 23.144 3.874 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 9.635 22.503 2.757 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 10.464 22.919 2.551 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 10.264 23.672 4.729 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 11.717 23.484 4.268 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 12.322 22.189 4.795 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 13.507 21.864 4.284 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.828 22.330 3.435 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 11.776 21.567 5.719 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.355 20.862 4.906 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.223 19.960 3.991 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.013 19.388 2.776 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 16.611 19.679 4.635 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.983 18.610 2.158 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 17.237 18.375 2.744 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 17.557 18.913 3.995 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 16.504 20.466 5.918 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 15.391 21.484 5.827 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.804 22.745 5.322 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 16.746 22.759 5.201 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 12.616 24.660 4.686 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 12.558 24.930 6.144 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 13.479 24.393 7.046 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 13.364 24.642 8.406 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 12.309 25.438 8.857 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 11.388 25.985 7.955 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 11.517 25.726 6.591 1.00 29.96 0.007 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: -8.9 1.910 5.772 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 11.596 24.682 7.768 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 10.768 24.249 6.610 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 11.330 23.340 5.535 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 12.507 24.138 5.045 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 13.352 24.854 6.034 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 12.666 25.419 7.262 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 10.897 25.309 8.897 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 9.668 26.199 8.680 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 9.875 27.556 8.555 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 8.761 28.372 8.378 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 7.483 27.807 8.335 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 7.187 26.449 8.454 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 8.360 25.697 8.628 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 6.246 26.056 8.419 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 10.273 23.141 4.483 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 10.295 22.150 3.764 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 9.354 24.080 4.373 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 9.488 24.885 4.985 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 8.199 24.151 3.535 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 8.517 24.330 2.115 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 7.438 25.431 3.926 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 7.372 23.045 3.646 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 13.362 23.527 4.047 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 14.413 22.575 4.621 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 15.509 23.278 4.116 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 16.291 22.951 4.545 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 14.645 22.350 6.126 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 15.124 20.988 6.648 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.558 21.054 8.108 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 16.249 20.004 8.544 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 16.246 19.143 7.997 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 15.365 22.079 8.778 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 17.007 20.054 9.783 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 17.173 18.745 10.599 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 16.349 17.696 10.855 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 18.589 18.660 11.237 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 16.757 16.620 11.632 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 18.042 16.547 12.190 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 18.970 17.576 11.993 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 19.215 19.938 10.736 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 18.447 20.479 9.552 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 18.907 19.997 8.298 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 19.687 20.470 8.030 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 16.280 20.416 5.810 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 15.811 19.476 4.762 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 15.180 18.267 5.063 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 14.791 17.401 4.052 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 15.043 17.759 2.726 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.668 18.974 2.419 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 16.053 19.834 3.447 1.00 29.96 0.007 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: -8.8 3.844 10.762 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 16.787 16.471 11.674 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 17.719 16.069 10.586 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 18.776 17.021 10.062 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 17.939 18.186 9.607 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 16.793 18.618 10.447 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 16.035 17.546 11.202 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 16.004 15.407 12.315 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 15.189 15.671 13.586 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 13.851 15.967 13.438 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 13.109 16.228 14.588 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 13.728 16.186 15.841 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 15.071 15.896 16.078 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 15.747 15.646 14.872 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 15.504 15.870 17.001 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 19.507 16.344 8.935 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 20.702 16.097 9.033 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 18.805 16.053 7.857 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 17.836 16.373 7.877 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 19.184 15.362 6.666 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 20.553 15.653 6.230 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 18.293 15.900 5.532 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 19.058 13.985 6.767 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.634 19.359 9.116 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 18.080 19.909 7.801 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 18.288 18.735 7.075 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 17.759 18.779 6.287 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 16.617 20.344 7.594 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 16.090 20.668 6.189 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.279 21.958 6.165 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 14.088 21.872 5.577 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.882 21.068 4.984 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 15.681 22.967 6.762 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 13.074 22.897 5.758 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 12.075 23.159 4.600 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 12.199 23.169 3.247 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 10.653 23.468 5.148 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 11.118 23.434 2.417 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 9.836 23.699 2.923 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 9.598 23.717 4.302 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 10.878 23.348 6.635 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 12.149 22.583 6.921 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 11.963 21.180 7.038 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 11.977 20.921 7.952 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 15.231 19.529 5.611 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 15.844 18.907 4.412 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 17.151 19.184 4.005 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 17.672 18.608 2.856 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 16.864 17.746 2.112 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.556 17.458 2.520 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 15.047 18.046 3.678 1.00 29.96 0.007 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 19 REMARK VINA RESULT: -8.7 4.049 10.877 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 19.385 15.482 6.289 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 18.698 16.110 5.129 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 18.962 17.552 4.742 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 18.590 18.280 6.005 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 18.985 17.698 7.312 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 19.003 16.187 7.430 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 19.297 14.022 6.412 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 20.359 13.219 7.173 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 21.644 13.718 7.195 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 22.617 12.984 7.868 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 22.275 11.780 8.490 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 21.005 11.206 8.515 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 20.084 12.005 7.818 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 20.776 10.325 8.976 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 18.076 17.900 3.577 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 18.566 18.234 2.506 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 16.774 17.840 3.777 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 16.497 17.615 4.733 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.689 18.040 2.870 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 15.294 19.445 2.732 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 14.458 17.350 3.484 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 15.937 17.545 1.600 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.804 19.713 6.041 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 19.092 20.268 7.436 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 20.115 21.123 7.023 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 20.938 20.651 7.092 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.088 21.092 8.263 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 16.849 20.426 8.878 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 15.561 21.145 8.492 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 15.495 21.557 7.228 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 16.349 21.596 6.672 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 14.616 21.220 9.291 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 14.236 21.952 6.622 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 13.635 23.331 7.001 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 13.585 24.039 8.160 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 12.964 24.007 5.771 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 12.976 25.284 8.229 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 12.386 25.890 7.109 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 12.377 25.247 5.867 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 13.226 22.984 4.694 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 14.337 22.046 5.109 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 15.633 22.485 4.729 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 16.241 22.382 5.453 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 16.932 20.344 10.412 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 17.709 19.168 10.876 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 19.001 19.277 11.394 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 19.705 18.146 11.782 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 19.098 16.896 11.644 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 17.799 16.783 11.132 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 17.104 17.929 10.747 1.00 29.96 0.007 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 20 REMARK VINA RESULT: -8.6 3.890 7.878 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 15.033 22.548 8.097 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 15.509 21.616 7.039 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 16.418 20.449 7.369 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 17.595 21.146 7.997 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 17.347 22.277 8.926 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 16.156 23.169 8.641 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 13.937 23.459 7.745 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 13.195 23.338 6.409 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 12.114 22.483 6.352 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 11.449 22.354 5.136 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 11.885 23.077 4.022 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 12.965 23.958 3.993 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 13.580 24.033 5.254 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 13.267 24.477 3.169 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 16.767 19.743 6.087 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 17.843 19.949 5.540 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 15.863 18.921 5.592 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 14.983 18.891 6.107 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 15.917 18.066 4.449 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 14.793 17.128 4.365 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 17.157 17.169 4.618 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 15.981 18.756 3.249 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 18.656 20.317 8.533 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 18.177 18.990 9.124 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 18.706 18.199 8.102 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 18.053 18.130 7.416 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 18.662 18.418 10.468 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 18.182 17.041 10.950 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 18.623 15.921 10.015 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 19.912 15.928 9.685 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 20.465 16.767 9.857 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 17.834 15.019 9.696 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 20.549 14.768 9.086 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 20.517 14.624 7.542 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 19.579 14.906 6.599 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 21.852 14.032 7.006 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 19.811 14.681 5.249 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 21.025 14.159 4.777 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 22.058 13.830 5.662 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 22.637 13.874 8.285 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 22.038 14.718 9.386 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 22.570 16.033 9.457 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 22.496 16.371 10.342 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 16.654 16.981 11.113 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 16.241 16.220 12.319 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 14.910 15.883 12.578 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 14.566 15.203 13.736 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 15.574 14.861 14.640 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 16.910 15.190 14.381 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 17.241 15.874 13.212 1.00 29.96 0.007 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL MODEL 21 REMARK VINA RESULT: -8.6 2.264 3.354 REMARK 14 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N1_1 and C31_43 REMARK 2 A between atoms: C2_3 and C3_4 REMARK I between atoms: C3_4 and N2_6 REMARK 3 A between atoms: N2_6 and C4_8 REMARK 4 A between atoms: N3_12 and C10_15 REMARK 5 A between atoms: C10_15 and C11_16 REMARK 6 A between atoms: C11_16 and O2_17 REMARK 7 A between atoms: C11_16 and C12_19 REMARK 8 A between atoms: C12_19 and C13_20 REMARK 9 A between atoms: C13_20 and C21_28 REMARK 10 A between atoms: C13_20 and C14_21 REMARK 11 A between atoms: C14_21 and C15_22 REMARK I between atoms: C21_28 and N4_30 REMARK 12 A between atoms: N4_30 and C22_32 REMARK 13 A between atoms: C23_33 and O4_34 REMARK 14 A between atoms: C31_43 and C32_44 ROOT HETATM 1 N1 MK1 B 902 7.822 24.509 2.558 1.00 28.25 0.096 N HETATM 2 C1 MK1 B 902 7.571 25.551 3.589 1.00 30.30 0.307 C HETATM 3 C2 MK1 B 902 8.677 26.036 4.506 1.00 27.27 0.200 C HETATM 4 N3 MK1 B 902 9.103 24.756 5.173 1.00 28.91 -0.395 N HETATM 5 C8 MK1 B 902 9.199 23.519 4.359 1.00 26.24 0.148 C HETATM 6 C9 MK1 B 902 8.207 23.347 3.226 1.00 27.47 0.292 C ENDROOT BRANCH 1 7 HETATM 7 C31 MK1 B 902 6.789 24.315 1.534 1.00 36.25 0.312 C BRANCH 7 8 HETATM 8 C32 MK1 B 902 5.298 24.442 1.868 1.00 42.75 -0.015 A HETATM 9 C36 MK1 B 902 4.554 25.344 1.138 1.00 44.71 0.011 A HETATM 10 C35 MK1 B 902 3.204 25.479 1.450 1.00 49.34 0.018 A HETATM 11 C34 MK1 B 902 2.647 24.714 2.480 1.00 50.60 0.087 A HETATM 12 N5 MK1 B 902 3.327 23.784 3.265 1.00 51.38 -0.375 N HETATM 13 C33 MK1 B 902 4.678 23.706 2.888 1.00 47.41 0.096 A HETATM 14 H5 MK1 B 902 2.901 23.235 4.012 1.00 0.00 0.164 HD ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 HETATM 15 C3 MK1 B 902 8.093 27.036 5.466 1.00 28.85 0.242 C HETATM 16 O1 MK1 B 902 8.683 28.081 5.706 1.00 29.59 -0.271 OA HETATM 17 N2 MK1 B 902 6.944 26.721 6.031 1.00 22.29 -0.351 N HETATM 18 H2 MK1 B 902 6.591 25.793 5.798 1.00 0.00 0.163 HD BRANCH 17 19 HETATM 19 C4 MK1 B 902 6.113 27.473 6.917 1.00 23.47 0.022 C HETATM 20 C7 MK1 B 902 5.716 28.779 6.381 1.00 22.75 0.037 C HETATM 21 C5 MK1 B 902 6.963 27.805 8.157 1.00 27.66 0.037 C HETATM 22 C6 MK1 B 902 4.959 26.801 7.289 1.00 21.71 0.037 C ENDBRANCH 17 19 ENDBRANCH 3 15 BRANCH 4 23 HETATM 23 C10 MK1 B 902 10.234 24.816 6.078 1.00 20.86 0.149 C BRANCH 23 24 HETATM 24 C11 MK1 B 902 11.248 23.687 5.889 1.00 21.68 0.136 C BRANCH 24 25 HETATM 25 O2 MK1 B 902 11.900 24.283 4.808 1.00 15.87 -0.394 OA HETATM 26 H2 MK1 B 902 12.113 25.176 5.050 1.00 0.00 0.210 HD ENDBRANCH 24 25 BRANCH 24 27 HETATM 27 C12 MK1 B 902 12.312 23.298 6.931 1.00 21.49 0.047 C BRANCH 27 28 HETATM 28 C13 MK1 B 902 13.666 24.020 6.972 1.00 26.89 0.084 C BRANCH 28 29 HETATM 29 C21 MK1 B 902 14.674 23.405 6.008 1.00 29.35 0.222 C HETATM 30 N4 MK1 B 902 14.392 22.170 5.600 1.00 31.19 -0.350 N HETATM 31 H4 MK1 B 902 13.693 21.626 6.106 1.00 0.00 0.163 HD HETATM 32 O3 MK1 B 902 15.617 24.078 5.566 1.00 32.66 -0.273 OA BRANCH 30 33 HETATM 33 C22 MK1 B 902 15.055 21.579 4.451 1.00 29.22 0.147 C HETATM 34 C30 MK1 B 902 15.104 20.032 4.343 1.00 31.86 -0.027 A HETATM 35 C29 MK1 B 902 15.259 19.039 5.257 1.00 27.70 0.010 A HETATM 36 C25 MK1 B 902 14.937 19.568 2.868 1.00 31.29 -0.047 A HETATM 37 C28 MK1 B 902 15.261 17.700 4.887 1.00 29.01 0.001 A HETATM 38 C27 MK1 B 902 15.095 17.294 3.555 1.00 28.00 0.001 A HETATM 39 C26 MK1 B 902 14.932 18.235 2.532 1.00 32.00 0.008 A HETATM 40 C24 MK1 B 902 14.768 20.890 2.161 1.00 32.05 0.073 C HETATM 41 C23 MK1 B 902 14.390 21.975 3.143 1.00 28.82 0.149 C BRANCH 41 42 HETATM 42 O4 MK1 B 902 12.990 22.122 3.328 1.00 28.32 -0.393 OA HETATM 43 H4 MK1 B 902 12.677 21.505 3.980 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 14.275 24.036 8.385 1.00 28.67 0.052 C BRANCH 44 45 HETATM 45 C15 MK1 B 902 15.285 22.966 8.581 1.00 26.89 -0.057 A HETATM 46 C16 MK1 B 902 16.653 23.180 8.404 1.00 29.22 0.007 A HETATM 47 C17 MK1 B 902 17.557 22.140 8.562 1.00 29.22 0.001 A HETATM 48 C18 MK1 B 902 17.074 20.874 8.900 1.00 30.97 0.000 A HETATM 49 C19 MK1 B 902 15.704 20.657 9.086 1.00 29.25 0.001 A HETATM 50 C20 MK1 B 902 14.807 21.712 8.924 1.00 29.96 0.007 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 14 ENDMDL