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= -0.322 F(o=-2.8,f=-0.32) USER MOD Set 1.2: A 17 THR OG1 : rot 178:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.342 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 5.912 -0.670 3.564 1.00 0.00 N ATOM 16 CA TRP A 2 4.988 0.452 3.443 1.00 0.00 C ATOM 17 C TRP A 2 4.133 0.307 2.189 1.00 0.00 C ATOM 18 O TRP A 2 4.650 0.051 1.102 1.00 0.00 O ATOM 19 CB TRP A 2 5.769 1.765 3.381 1.00 0.00 C ATOM 20 CG TRP A 2 4.813 2.911 3.316 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.304 3.565 4.384 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.242 3.548 2.137 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.457 4.563 3.936 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.385 4.592 2.558 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.382 3.322 0.755 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.692 5.384 1.642 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.686 4.118 -0.171 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.843 5.146 0.273 1.00 0.00 C ATOM 0 HA TRP A 2 4.335 0.458 4.316 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.409 1.861 4.258 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.421 1.772 2.508 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.523 3.344 5.418 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.948 5.200 4.549 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.029 2.532 0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.044 6.175 1.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.801 3.937 -1.229 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.310 5.754 -0.443 1.00 0.00 H new ATOM 39 N CYS A 3 2.822 0.473 2.352 1.00 0.00 N ATOM 40 CA CYS A 3 1.894 0.359 1.232 1.00 0.00 C ATOM 41 C CYS A 3 1.070 1.639 1.081 1.00 0.00 C ATOM 42 O CYS A 3 0.859 2.370 2.049 1.00 0.00 O ATOM 43 CB CYS A 3 0.958 -0.831 1.449 1.00 0.00 C ATOM 44 SG CYS A 3 1.933 -2.353 1.549 1.00 0.00 S ATOM 0 H CYS A 3 2.381 0.686 3.246 1.00 0.00 H new ATOM 0 HA CYS A 3 2.472 0.205 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.383 -0.693 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.242 -0.898 0.630 1.00 0.00 H new ATOM 49 N GLN A 4 0.614 1.904 -0.140 1.00 0.00 N ATOM 50 CA GLN A 4 -0.171 3.097 -0.403 1.00 0.00 C ATOM 51 C GLN A 4 -1.662 2.827 -0.179 1.00 0.00 C ATOM 52 O GLN A 4 -2.075 1.675 -0.048 1.00 0.00 O ATOM 53 CB GLN A 4 0.053 3.565 -1.843 1.00 0.00 C ATOM 54 CG GLN A 4 1.056 2.647 -2.548 1.00 0.00 C ATOM 55 CD GLN A 4 1.328 3.154 -3.960 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.409 3.273 -4.772 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.549 3.461 -4.303 1.00 0.00 N ATOM 0 H GLN A 4 0.775 1.311 -0.954 1.00 0.00 H new ATOM 0 HA GLN A 4 0.152 3.876 0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.893 3.566 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.423 4.590 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.986 2.609 -1.981 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.665 1.630 -2.587 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.308 3.362 -3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.744 3.800 -5.245 1.00 0.00 H new ATOM 66 N PRO A 5 -2.476 3.855 -0.143 1.00 0.00 N ATOM 67 CA PRO A 5 -3.948 3.695 0.060 1.00 0.00 C ATOM 68 C PRO A 5 -4.568 2.783 -0.991 1.00 0.00 C ATOM 69 O PRO A 5 -4.240 2.870 -2.175 1.00 0.00 O ATOM 70 CB PRO A 5 -4.508 5.109 -0.098 1.00 0.00 C ATOM 71 CG PRO A 5 -3.358 6.027 0.120 1.00 0.00 C ATOM 72 CD PRO A 5 -2.097 5.272 -0.283 1.00 0.00 C ATOM 0 HA PRO A 5 -4.168 3.244 1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.939 5.250 -1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.302 5.298 0.625 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.471 6.933 -0.475 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.305 6.336 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.799 5.507 -1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.255 5.527 0.361 1.00 0.00 H new ATOM 80 N GLY A 6 -5.478 1.927 -0.554 1.00 0.00 N ATOM 81 CA GLY A 6 -6.157 1.009 -1.462 1.00 0.00 C ATOM 82 C GLY A 6 -5.311 -0.231 -1.737 1.00 0.00 C ATOM 83 O GLY A 6 -5.727 -1.122 -2.476 1.00 0.00 O ATOM 0 H GLY A 6 -5.765 1.847 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.113 0.711 -1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.375 1.518 -2.401 1.00 0.00 H new ATOM 87 N TYR A 7 -4.127 -0.282 -1.128 1.00 0.00 N ATOM 88 CA TYR A 7 -3.226 -1.419 -1.301 1.00 0.00 C ATOM 89 C TYR A 7 -2.868 -2.027 0.047 1.00 0.00 C ATOM 90 O TYR A 7 -3.056 -1.411 1.097 1.00 0.00 O ATOM 91 CB TYR A 7 -1.942 -0.985 -2.011 1.00 0.00 C ATOM 92 CG TYR A 7 -2.207 -0.805 -3.487 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.029 0.235 -3.936 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.644 -1.698 -4.406 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.289 0.382 -5.304 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.903 -1.552 -5.773 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.725 -0.511 -6.223 1.00 0.00 C ATOM 98 OH TYR A 7 -2.982 -0.366 -7.571 1.00 0.00 O ATOM 0 H TYR A 7 -3.771 0.449 -0.512 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.741 -2.164 -1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.576 -0.052 -1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.163 -1.732 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.463 0.924 -3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.009 -2.500 -4.060 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.924 1.184 -5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.469 -2.242 -6.481 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.513 -1.067 -8.071 1.00 0.00 H new ATOM 108 N ALA A 8 -2.342 -3.238 0.003 1.00 0.00 N ATOM 109 CA ALA A 8 -1.942 -3.933 1.215 1.00 0.00 C ATOM 110 C ALA A 8 -0.691 -4.759 0.955 1.00 0.00 C ATOM 111 O ALA A 8 -0.573 -5.419 -0.077 1.00 0.00 O ATOM 112 CB ALA A 8 -3.070 -4.845 1.702 1.00 0.00 C ATOM 0 H ALA A 8 -2.182 -3.761 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.729 -3.192 1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.756 -5.359 2.610 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.957 -4.247 1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.302 -5.580 0.931 1.00 0.00 H new ATOM 118 N TYR A 9 0.243 -4.712 1.891 1.00 0.00 N ATOM 119 CA TYR A 9 1.482 -5.451 1.734 1.00 0.00 C ATOM 120 C TYR A 9 1.199 -6.898 1.367 1.00 0.00 C ATOM 121 O TYR A 9 0.295 -7.525 1.918 1.00 0.00 O ATOM 122 CB TYR A 9 2.306 -5.401 3.020 1.00 0.00 C ATOM 123 CG TYR A 9 3.554 -6.254 2.876 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.359 -6.161 1.734 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.901 -7.136 3.906 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.509 -6.952 1.621 1.00 0.00 C ATOM 127 CE2 TYR A 9 5.051 -7.927 3.793 1.00 0.00 C ATOM 128 CZ TYR A 9 5.855 -7.834 2.652 1.00 0.00 C ATOM 129 OH TYR A 9 6.990 -8.613 2.541 1.00 0.00 O ATOM 0 H TYR A 9 0.168 -4.177 2.756 1.00 0.00 H new ATOM 0 HA TYR A 9 2.051 -4.985 0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.584 -4.371 3.242 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.707 -5.758 3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.093 -5.479 0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.282 -7.206 4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.129 -6.882 0.739 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.317 -8.609 4.587 1.00 0.00 H new ATOM 0 HH TYR A 9 7.085 -9.168 3.343 1.00 0.00 H new ATOM 139 N ASN A 10 1.972 -7.412 0.418 1.00 0.00 N ATOM 140 CA ASN A 10 1.800 -8.779 -0.043 1.00 0.00 C ATOM 141 C ASN A 10 3.074 -9.602 0.219 1.00 0.00 C ATOM 142 O ASN A 10 3.962 -9.678 -0.631 1.00 0.00 O ATOM 143 CB ASN A 10 1.485 -8.767 -1.536 1.00 0.00 C ATOM 144 CG ASN A 10 0.535 -9.913 -1.859 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.019 -11.057 -2.257 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.681 -9.765 -1.739 1.00 0.00 N flip ATOM 0 H ASN A 10 2.723 -6.901 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 10 0.977 -9.240 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.034 -7.815 -1.817 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.404 -8.867 -2.114 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.058 -8.870 -1.428 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.312 -10.538 -1.951 1.00 0.00 H new ATOM 153 N PRO A 11 3.187 -10.204 1.379 1.00 0.00 N ATOM 154 CA PRO A 11 4.377 -11.026 1.750 1.00 0.00 C ATOM 155 C PRO A 11 4.496 -12.288 0.899 1.00 0.00 C ATOM 156 O PRO A 11 5.418 -13.083 1.085 1.00 0.00 O ATOM 157 CB PRO A 11 4.158 -11.400 3.223 1.00 0.00 C ATOM 158 CG PRO A 11 2.966 -10.626 3.691 1.00 0.00 C ATOM 159 CD PRO A 11 2.198 -10.167 2.457 1.00 0.00 C ATOM 0 HA PRO A 11 5.300 -10.470 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.990 -12.472 3.329 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.037 -11.155 3.819 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.333 -11.245 4.327 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.277 -9.769 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.355 -10.825 2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.793 -9.164 2.591 1.00 0.00 H new ATOM 167 N VAL A 12 3.558 -12.473 -0.025 1.00 0.00 N ATOM 168 CA VAL A 12 3.571 -13.655 -0.883 1.00 0.00 C ATOM 169 C VAL A 12 4.077 -13.294 -2.269 1.00 0.00 C ATOM 170 O VAL A 12 4.505 -14.160 -3.033 1.00 0.00 O ATOM 171 CB VAL A 12 2.163 -14.252 -0.982 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.226 -15.628 -1.653 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.571 -14.400 0.423 1.00 0.00 C ATOM 0 H VAL A 12 2.787 -11.828 -0.199 1.00 0.00 H new ATOM 0 HA VAL A 12 4.240 -14.395 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 12 1.535 -13.589 -1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.222 -16.046 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.644 -15.526 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.857 -16.292 -1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.570 -14.825 0.353 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.204 -15.059 1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.518 -13.422 0.900 1.00 0.00 H new ATOM 183 N LEU A 13 4.036 -12.004 -2.576 1.00 0.00 N ATOM 184 CA LEU A 13 4.500 -11.518 -3.866 1.00 0.00 C ATOM 185 C LEU A 13 5.796 -10.729 -3.686 1.00 0.00 C ATOM 186 O LEU A 13 6.734 -10.877 -4.472 1.00 0.00 O ATOM 187 CB LEU A 13 3.407 -10.665 -4.536 1.00 0.00 C ATOM 188 CG LEU A 13 4.012 -9.456 -5.257 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.980 -9.916 -6.355 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.897 -8.636 -5.905 1.00 0.00 C ATOM 0 H LEU A 13 3.687 -11.278 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 13 4.708 -12.364 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.851 -11.275 -5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.695 -10.325 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 13 4.551 -8.853 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.401 -9.045 -6.857 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.784 -10.502 -5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.444 -10.529 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.328 -7.776 -6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.361 -9.255 -6.624 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.206 -8.291 -5.136 1.00 0.00 H new ATOM 202 N GLY A 14 5.845 -9.908 -2.627 1.00 0.00 N ATOM 203 CA GLY A 14 7.034 -9.109 -2.329 1.00 0.00 C ATOM 204 C GLY A 14 6.742 -7.601 -2.318 1.00 0.00 C ATOM 205 O GLY A 14 7.631 -6.804 -2.020 1.00 0.00 O ATOM 0 H GLY A 14 5.077 -9.783 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.433 -9.406 -1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.805 -9.321 -3.070 1.00 0.00 H new ATOM 209 N ILE A 15 5.508 -7.211 -2.631 1.00 0.00 N ATOM 210 CA ILE A 15 5.143 -5.793 -2.637 1.00 0.00 C ATOM 211 C ILE A 15 3.682 -5.620 -2.232 1.00 0.00 C ATOM 212 O ILE A 15 3.028 -6.579 -1.833 1.00 0.00 O ATOM 213 CB ILE A 15 5.369 -5.177 -4.021 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.612 -5.981 -5.082 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.865 -5.201 -4.347 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.170 -5.051 -6.209 1.00 0.00 C ATOM 0 H ILE A 15 4.751 -7.847 -2.881 1.00 0.00 H new ATOM 0 HA ILE A 15 5.780 -5.279 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 15 5.004 -4.150 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.250 -6.771 -5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.744 -6.466 -4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.030 -4.763 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.410 -4.626 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.222 -6.231 -4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.631 -5.624 -6.964 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.517 -4.277 -5.807 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.046 -4.587 -6.663 1.00 0.00 H new ATOM 228 N CYS A 16 3.176 -4.393 -2.338 1.00 0.00 N ATOM 229 CA CYS A 16 1.798 -4.119 -1.983 1.00 0.00 C ATOM 230 C CYS A 16 0.905 -4.297 -3.199 1.00 0.00 C ATOM 231 O CYS A 16 1.273 -3.937 -4.317 1.00 0.00 O ATOM 232 CB CYS A 16 1.676 -2.694 -1.449 1.00 0.00 C ATOM 233 SG CYS A 16 2.949 -2.408 -0.195 1.00 0.00 S ATOM 0 H CYS A 16 3.701 -3.582 -2.665 1.00 0.00 H new ATOM 0 HA CYS A 16 1.483 -4.818 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.786 -1.978 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.686 -2.539 -1.020 1.00 0.00 H new ATOM 238 N THR A 17 -0.271 -4.860 -2.960 1.00 0.00 N ATOM 239 CA THR A 17 -1.236 -5.100 -4.030 1.00 0.00 C ATOM 240 C THR A 17 -2.596 -4.523 -3.665 1.00 0.00 C ATOM 241 O THR A 17 -2.927 -4.384 -2.489 1.00 0.00 O ATOM 242 CB THR A 17 -1.382 -6.600 -4.294 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.829 -7.253 -3.114 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.035 -7.173 -4.720 1.00 0.00 C ATOM 0 H THR A 17 -0.582 -5.160 -2.036 1.00 0.00 H new ATOM 0 HA THR A 17 -0.866 -4.608 -4.930 1.00 0.00 H new ATOM 0 HB THR A 17 -2.111 -6.759 -5.088 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.954 -8.208 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.137 -8.242 -4.908 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.301 -6.675 -5.629 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.696 -7.013 -3.927 1.00 0.00 H new ATOM 252 N ILE A 18 -3.382 -4.187 -4.679 1.00 0.00 N ATOM 253 CA ILE A 18 -4.693 -3.625 -4.446 1.00 0.00 C ATOM 254 C ILE A 18 -5.535 -4.569 -3.599 1.00 0.00 C ATOM 255 O ILE A 18 -5.610 -5.768 -3.871 1.00 0.00 O ATOM 256 CB ILE A 18 -5.379 -3.362 -5.782 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.565 -2.422 -5.578 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.882 -4.688 -6.354 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.853 -1.688 -6.879 1.00 0.00 C ATOM 0 H ILE A 18 -3.132 -4.295 -5.662 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.585 -2.685 -3.905 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.669 -2.903 -6.470 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.442 -2.987 -5.264 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.345 -1.708 -4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.374 -4.509 -7.310 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.040 -5.364 -6.501 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.591 -5.138 -5.660 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.699 -1.016 -6.738 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.976 -1.111 -7.173 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.090 -2.411 -7.660 1.00 0.00 H new ATOM 271 N THR A 19 -6.163 -4.018 -2.568 1.00 0.00 N ATOM 272 CA THR A 19 -6.994 -4.816 -1.678 1.00 0.00 C ATOM 273 C THR A 19 -8.439 -4.843 -2.168 1.00 0.00 C ATOM 274 O THR A 19 -8.836 -4.032 -3.005 1.00 0.00 O ATOM 275 CB THR A 19 -6.944 -4.249 -0.258 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.124 -4.618 0.440 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.833 -2.726 -0.314 1.00 0.00 C ATOM 0 H THR A 19 -6.113 -3.028 -2.329 1.00 0.00 H new ATOM 0 HA THR A 19 -6.606 -5.835 -1.673 1.00 0.00 H new ATOM 0 HB THR A 19 -6.075 -4.651 0.262 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.092 -4.257 1.350 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.798 -2.326 0.699 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.924 -2.447 -0.846 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.698 -2.317 -0.835 1.00 0.00 H new ATOM 285 N LEU A 20 -9.224 -5.773 -1.638 1.00 0.00 N ATOM 286 CA LEU A 20 -10.616 -5.892 -2.023 1.00 0.00 C ATOM 287 C LEU A 20 -11.415 -4.683 -1.567 1.00 0.00 C ATOM 288 O LEU A 20 -12.493 -4.402 -2.087 1.00 0.00 O ATOM 289 CB LEU A 20 -11.197 -7.153 -1.420 1.00 0.00 C ATOM 290 CG LEU A 20 -10.547 -8.369 -2.074 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.053 -9.609 -1.379 1.00 0.00 C ATOM 292 CD2 LEU A 20 -10.909 -8.445 -3.562 1.00 0.00 C ATOM 0 H LEU A 20 -8.917 -6.452 -0.942 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.673 -5.943 -3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.024 -7.168 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.276 -7.178 -1.570 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.464 -8.288 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.600 -10.491 -1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.788 -9.567 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.137 -9.666 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.435 -9.319 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.991 -8.525 -3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.559 -7.545 -4.068 1.00 0.00 H new