USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 ASN :FLIP amide:sc= -0.196 F(o=-1.8,f=-0.17) USER MOD Set 1.2: A 17 THR OG1 : rot 171:sc= 0.0274 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.159 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.138 -0.553 3.400 1.00 0.00 N ATOM 16 CA TRP A 2 5.197 0.558 3.317 1.00 0.00 C ATOM 17 C TRP A 2 4.283 0.392 2.107 1.00 0.00 C ATOM 18 O TRP A 2 4.751 0.126 1.000 1.00 0.00 O ATOM 19 CB TRP A 2 5.958 1.880 3.209 1.00 0.00 C ATOM 20 CG TRP A 2 4.987 3.016 3.230 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.552 3.646 4.345 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.324 3.667 2.107 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.665 4.641 3.979 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.492 4.694 2.609 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.365 3.468 0.716 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.727 5.496 1.762 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.596 4.272 -0.140 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.778 5.285 0.382 1.00 0.00 C ATOM 0 HA TRP A 2 4.588 0.565 4.221 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.663 1.975 4.035 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.541 1.902 2.288 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.849 3.410 5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.196 5.260 4.639 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.992 2.692 0.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.100 6.275 2.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.634 4.110 -1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.189 5.901 -0.282 1.00 0.00 H new ATOM 39 N CYS A 3 2.979 0.551 2.328 1.00 0.00 N ATOM 40 CA CYS A 3 2.003 0.414 1.249 1.00 0.00 C ATOM 41 C CYS A 3 1.218 1.697 1.064 1.00 0.00 C ATOM 42 O CYS A 3 1.064 2.478 2.003 1.00 0.00 O ATOM 43 CB CYS A 3 1.049 -0.742 1.550 1.00 0.00 C ATOM 44 SG CYS A 3 1.977 -2.293 1.634 1.00 0.00 S ATOM 0 H CYS A 3 2.576 0.773 3.238 1.00 0.00 H new ATOM 0 HA CYS A 3 2.542 0.205 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.533 -0.564 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.284 -0.806 0.776 1.00 0.00 H new ATOM 49 N GLN A 4 0.709 1.905 -0.145 1.00 0.00 N ATOM 50 CA GLN A 4 -0.073 3.094 -0.435 1.00 0.00 C ATOM 51 C GLN A 4 -1.560 2.845 -0.167 1.00 0.00 C ATOM 52 O GLN A 4 -1.976 1.704 0.037 1.00 0.00 O ATOM 53 CB GLN A 4 0.123 3.508 -1.897 1.00 0.00 C ATOM 54 CG GLN A 4 1.127 2.572 -2.576 1.00 0.00 C ATOM 55 CD GLN A 4 1.399 3.040 -4.002 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.472 3.396 -4.730 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.625 3.059 -4.447 1.00 0.00 N ATOM 0 H GLN A 4 0.824 1.268 -0.934 1.00 0.00 H new ATOM 0 HA GLN A 4 0.271 3.896 0.219 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.831 3.476 -2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.480 4.537 -1.948 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.057 2.551 -2.008 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.737 1.554 -2.587 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.392 2.764 -3.842 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.817 3.369 -5.400 1.00 0.00 H new ATOM 66 N PRO A 5 -2.365 3.885 -0.169 1.00 0.00 N ATOM 67 CA PRO A 5 -3.833 3.764 0.073 1.00 0.00 C ATOM 68 C PRO A 5 -4.501 2.854 -0.952 1.00 0.00 C ATOM 69 O PRO A 5 -4.195 2.912 -2.143 1.00 0.00 O ATOM 70 CB PRO A 5 -4.369 5.189 -0.084 1.00 0.00 C ATOM 71 CG PRO A 5 -3.185 6.088 0.035 1.00 0.00 C ATOM 72 CD PRO A 5 -1.967 5.284 -0.399 1.00 0.00 C ATOM 0 HA PRO A 5 -4.037 3.330 1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.861 5.317 -1.048 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.109 5.414 0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.307 6.971 -0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.069 6.439 1.060 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.723 5.463 -1.446 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.085 5.549 0.184 1.00 0.00 H new ATOM 80 N GLY A 6 -5.423 2.028 -0.482 1.00 0.00 N ATOM 81 CA GLY A 6 -6.143 1.116 -1.364 1.00 0.00 C ATOM 82 C GLY A 6 -5.330 -0.147 -1.645 1.00 0.00 C ATOM 83 O GLY A 6 -5.782 -1.032 -2.372 1.00 0.00 O ATOM 0 H GLY A 6 -5.691 1.969 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.095 0.844 -0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.371 1.620 -2.303 1.00 0.00 H new ATOM 87 N TYR A 7 -4.134 -0.223 -1.064 1.00 0.00 N ATOM 88 CA TYR A 7 -3.263 -1.383 -1.251 1.00 0.00 C ATOM 89 C TYR A 7 -2.922 -2.019 0.087 1.00 0.00 C ATOM 90 O TYR A 7 -3.120 -1.422 1.145 1.00 0.00 O ATOM 91 CB TYR A 7 -1.969 -0.975 -1.957 1.00 0.00 C ATOM 92 CG TYR A 7 -2.226 -0.825 -3.434 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.020 0.226 -3.909 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.675 -1.747 -4.332 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.264 0.354 -5.282 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.918 -1.619 -5.705 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.712 -0.568 -6.180 1.00 0.00 C ATOM 98 OH TYR A 7 -2.952 -0.442 -7.533 1.00 0.00 O ATOM 0 H TYR A 7 -3.746 0.503 -0.461 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.798 -2.106 -1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.598 -0.037 -1.545 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.197 -1.725 -1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.444 0.938 -3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.062 -2.557 -3.966 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.878 1.164 -5.648 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.493 -2.331 -6.397 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.495 -1.163 -8.015 1.00 0.00 H new ATOM 108 N ALA A 8 -2.404 -3.234 0.028 1.00 0.00 N ATOM 109 CA ALA A 8 -2.025 -3.950 1.236 1.00 0.00 C ATOM 110 C ALA A 8 -0.753 -4.750 0.993 1.00 0.00 C ATOM 111 O ALA A 8 -0.612 -5.416 -0.031 1.00 0.00 O ATOM 112 CB ALA A 8 -3.150 -4.889 1.673 1.00 0.00 C ATOM 0 H ALA A 8 -2.236 -3.744 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.845 -3.223 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.852 -5.418 2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.051 -4.309 1.872 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.350 -5.610 0.881 1.00 0.00 H new ATOM 118 N TYR A 9 0.168 -4.681 1.941 1.00 0.00 N ATOM 119 CA TYR A 9 1.424 -5.399 1.811 1.00 0.00 C ATOM 120 C TYR A 9 1.178 -6.849 1.421 1.00 0.00 C ATOM 121 O TYR A 9 0.303 -7.510 1.979 1.00 0.00 O ATOM 122 CB TYR A 9 2.200 -5.347 3.123 1.00 0.00 C ATOM 123 CG TYR A 9 3.357 -6.322 3.070 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.182 -6.387 1.941 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.601 -7.162 4.164 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.251 -7.290 1.906 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.670 -8.065 4.128 1.00 0.00 C ATOM 128 CZ TYR A 9 5.495 -8.129 2.999 1.00 0.00 C ATOM 129 OH TYR A 9 6.550 -9.019 2.965 1.00 0.00 O ATOM 0 H TYR A 9 0.071 -4.141 2.801 1.00 0.00 H new ATOM 0 HA TYR A 9 2.009 -4.919 1.027 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.571 -4.337 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.542 -5.594 3.956 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.994 -5.740 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.964 -7.113 5.035 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.888 -7.339 1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.858 -8.713 4.972 1.00 0.00 H new ATOM 0 HH TYR A 9 6.729 -9.348 3.870 1.00 0.00 H new ATOM 139 N ASN A 10 1.957 -7.332 0.455 1.00 0.00 N ATOM 140 CA ASN A 10 1.813 -8.702 -0.013 1.00 0.00 C ATOM 141 C ASN A 10 3.107 -9.509 0.231 1.00 0.00 C ATOM 142 O ASN A 10 4.030 -9.470 -0.584 1.00 0.00 O ATOM 143 CB ASN A 10 1.477 -8.703 -1.501 1.00 0.00 C ATOM 144 CG ASN A 10 0.510 -9.839 -1.807 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.977 -11.004 -2.165 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.705 -9.661 -1.717 1.00 0.00 N flip ATOM 0 H ASN A 10 2.688 -6.797 -0.014 1.00 0.00 H new ATOM 0 HA ASN A 10 1.005 -9.174 0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.033 -7.748 -1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.387 -8.819 -2.089 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.068 -8.750 -1.437 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.349 -10.425 -1.922 1.00 0.00 H new ATOM 153 N PRO A 11 3.196 -10.230 1.335 1.00 0.00 N ATOM 154 CA PRO A 11 4.400 -11.042 1.675 1.00 0.00 C ATOM 155 C PRO A 11 4.502 -12.308 0.836 1.00 0.00 C ATOM 156 O PRO A 11 5.436 -13.094 0.992 1.00 0.00 O ATOM 157 CB PRO A 11 4.221 -11.375 3.168 1.00 0.00 C ATOM 158 CG PRO A 11 2.755 -11.277 3.429 1.00 0.00 C ATOM 159 CD PRO A 11 2.161 -10.341 2.377 1.00 0.00 C ATOM 0 HA PRO A 11 5.323 -10.499 1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.593 -12.374 3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.778 -10.678 3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.289 -12.261 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.569 -10.893 4.432 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.233 -10.743 1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.925 -9.366 2.804 1.00 0.00 H new ATOM 167 N VAL A 12 3.536 -12.497 -0.055 1.00 0.00 N ATOM 168 CA VAL A 12 3.528 -13.673 -0.914 1.00 0.00 C ATOM 169 C VAL A 12 4.016 -13.300 -2.303 1.00 0.00 C ATOM 170 O VAL A 12 4.412 -14.162 -3.088 1.00 0.00 O ATOM 171 CB VAL A 12 2.115 -14.263 -1.004 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.160 -15.608 -1.738 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.557 -14.471 0.405 1.00 0.00 C ATOM 0 H VAL A 12 2.755 -11.857 -0.200 1.00 0.00 H new ATOM 0 HA VAL A 12 4.194 -14.422 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 12 1.473 -13.574 -1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.154 -16.023 -1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.554 -15.461 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.805 -16.298 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.553 -14.890 0.340 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.202 -15.157 0.954 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.518 -13.514 0.926 1.00 0.00 H new ATOM 183 N LEU A 13 3.984 -12.005 -2.596 1.00 0.00 N ATOM 184 CA LEU A 13 4.433 -11.511 -3.886 1.00 0.00 C ATOM 185 C LEU A 13 5.743 -10.739 -3.716 1.00 0.00 C ATOM 186 O LEU A 13 6.677 -10.908 -4.499 1.00 0.00 O ATOM 187 CB LEU A 13 3.340 -10.631 -4.527 1.00 0.00 C ATOM 188 CG LEU A 13 3.959 -9.419 -5.229 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.918 -9.885 -6.334 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.859 -8.570 -5.859 1.00 0.00 C ATOM 0 H LEU A 13 3.652 -11.282 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 13 4.618 -12.352 -4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.768 -11.219 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.641 -10.295 -3.761 1.00 0.00 H new ATOM 0 HG LEU A 13 4.506 -8.831 -4.492 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.354 -9.016 -6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.712 -10.489 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.370 -10.481 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.304 -7.709 -6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.311 -9.167 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.175 -8.226 -5.083 1.00 0.00 H new ATOM 202 N GLY A 14 5.799 -9.896 -2.677 1.00 0.00 N ATOM 203 CA GLY A 14 7.001 -9.110 -2.398 1.00 0.00 C ATOM 204 C GLY A 14 6.723 -7.601 -2.357 1.00 0.00 C ATOM 205 O GLY A 14 7.642 -6.808 -2.149 1.00 0.00 O ATOM 0 H GLY A 14 5.032 -9.743 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.423 -9.424 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.751 -9.317 -3.161 1.00 0.00 H new ATOM 209 N ILE A 15 5.465 -7.210 -2.553 1.00 0.00 N ATOM 210 CA ILE A 15 5.100 -5.796 -2.529 1.00 0.00 C ATOM 211 C ILE A 15 3.643 -5.633 -2.112 1.00 0.00 C ATOM 212 O ILE A 15 3.006 -6.592 -1.697 1.00 0.00 O ATOM 213 CB ILE A 15 5.306 -5.162 -3.905 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.552 -5.976 -4.969 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.798 -5.150 -4.245 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.104 -5.054 -6.101 1.00 0.00 C ATOM 0 H ILE A 15 4.688 -7.847 -2.729 1.00 0.00 H new ATOM 0 HA ILE A 15 5.743 -5.294 -1.806 1.00 0.00 H new ATOM 0 HB ILE A 15 4.925 -4.141 -3.889 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.195 -6.764 -5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.687 -6.465 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.944 -4.698 -5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.337 -4.572 -3.495 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.177 -6.172 -4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.570 -5.634 -6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.445 -4.283 -5.703 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.977 -4.586 -6.556 1.00 0.00 H new ATOM 228 N CYS A 16 3.123 -4.414 -2.234 1.00 0.00 N ATOM 229 CA CYS A 16 1.741 -4.147 -1.874 1.00 0.00 C ATOM 230 C CYS A 16 0.837 -4.333 -3.085 1.00 0.00 C ATOM 231 O CYS A 16 1.201 -3.978 -4.207 1.00 0.00 O ATOM 232 CB CYS A 16 1.610 -2.721 -1.343 1.00 0.00 C ATOM 233 SG CYS A 16 2.928 -2.404 -0.144 1.00 0.00 S ATOM 0 H CYS A 16 3.637 -3.603 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 16 1.437 -4.848 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.672 -2.008 -2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.636 -2.584 -0.874 1.00 0.00 H new ATOM 238 N THR A 17 -0.340 -4.894 -2.842 1.00 0.00 N ATOM 239 CA THR A 17 -1.305 -5.135 -3.915 1.00 0.00 C ATOM 240 C THR A 17 -2.662 -4.550 -3.558 1.00 0.00 C ATOM 241 O THR A 17 -3.004 -4.423 -2.384 1.00 0.00 O ATOM 242 CB THR A 17 -1.454 -6.637 -4.164 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.917 -7.274 -2.982 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.104 -7.217 -4.562 1.00 0.00 C ATOM 0 H THR A 17 -0.652 -5.191 -1.917 1.00 0.00 H new ATOM 0 HA THR A 17 -0.934 -4.650 -4.818 1.00 0.00 H new ATOM 0 HB THR A 17 -2.173 -6.804 -4.966 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.150 -8.205 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.206 -8.287 -4.740 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.248 -6.730 -5.471 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.615 -7.050 -3.760 1.00 0.00 H new ATOM 252 N ILE A 18 -3.429 -4.193 -4.578 1.00 0.00 N ATOM 253 CA ILE A 18 -4.739 -3.619 -4.356 1.00 0.00 C ATOM 254 C ILE A 18 -5.596 -4.562 -3.521 1.00 0.00 C ATOM 255 O ILE A 18 -5.654 -5.763 -3.782 1.00 0.00 O ATOM 256 CB ILE A 18 -5.414 -3.335 -5.696 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.504 -2.279 -5.508 1.00 0.00 C ATOM 258 CG2 ILE A 18 -6.047 -4.615 -6.228 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.890 -1.708 -6.863 1.00 0.00 C ATOM 0 H ILE A 18 -3.166 -4.291 -5.558 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.627 -2.682 -3.811 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.669 -2.971 -6.403 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.375 -2.721 -5.025 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.147 -1.484 -4.854 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.529 -4.412 -7.184 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.276 -5.373 -6.364 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.790 -4.976 -5.517 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.667 -0.955 -6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.016 -1.251 -7.328 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.264 -2.508 -7.502 1.00 0.00 H new ATOM 271 N THR A 19 -6.260 -4.006 -2.518 1.00 0.00 N ATOM 272 CA THR A 19 -7.110 -4.805 -1.646 1.00 0.00 C ATOM 273 C THR A 19 -8.521 -4.908 -2.216 1.00 0.00 C ATOM 274 O THR A 19 -9.008 -3.983 -2.864 1.00 0.00 O ATOM 275 CB THR A 19 -7.163 -4.182 -0.248 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.373 -4.561 0.393 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.096 -2.658 -0.357 1.00 0.00 C ATOM 0 H THR A 19 -6.228 -3.013 -2.288 1.00 0.00 H new ATOM 0 HA THR A 19 -6.686 -5.807 -1.579 1.00 0.00 H new ATOM 0 HB THR A 19 -6.314 -4.536 0.337 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.407 -4.164 1.288 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.134 -2.220 0.640 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.165 -2.369 -0.845 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.941 -2.298 -0.944 1.00 0.00 H new ATOM 285 N LEU A 20 -9.173 -6.039 -1.970 1.00 0.00 N ATOM 286 CA LEU A 20 -10.520 -6.253 -2.463 1.00 0.00 C ATOM 287 C LEU A 20 -11.458 -5.181 -1.930 1.00 0.00 C ATOM 288 O LEU A 20 -12.471 -4.862 -2.550 1.00 0.00 O ATOM 289 CB LEU A 20 -11.018 -7.637 -2.034 1.00 0.00 C ATOM 290 CG LEU A 20 -12.171 -8.083 -2.949 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.348 -9.585 -2.823 1.00 0.00 C ATOM 292 CD2 LEU A 20 -13.482 -7.386 -2.550 1.00 0.00 C ATOM 0 H LEU A 20 -8.789 -6.817 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.505 -6.196 -3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.202 -8.358 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.355 -7.607 -0.998 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.930 -7.813 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.164 -9.911 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.427 -10.086 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.580 -9.838 -1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.285 -7.715 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -13.731 -7.641 -1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.361 -6.306 -2.637 1.00 0.00 H new