USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 383 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 17 GLN : amide:sc= 0.0711 X(o=-2.8,f=-3.3) USER MOD Set 1.2: A 26 GLN : amide:sc= -2.86! C(o=-2.8!,f=-3.3!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -150:sc= -0.0146 USER MOD Single : A 9 TYR OH : rot -77:sc= 0.0601 USER MOD Single : A 25 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.18) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 1.14 K(o=1.1,f=-0.5) USER MOD Single : A 42 GLN :FLIP amide:sc=-0.00198 F(o=-0.95,f=-0.002) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.931 1.866 3.731 1.00 0.00 N HETATM 2 CA PCA A 1 -15.555 2.063 3.320 1.00 0.00 C HETATM 3 CB PCA A 1 -14.820 0.766 3.601 1.00 0.00 C HETATM 4 CG PCA A 1 -15.832 -0.159 4.233 1.00 0.00 C HETATM 5 CD PCA A 1 -17.077 0.705 4.355 1.00 0.00 C HETATM 6 OE PCA A 1 -18.092 0.347 4.974 1.00 0.00 O HETATM 7 C PCA A 1 -15.488 2.397 1.848 1.00 0.00 C HETATM 8 O PCA A 1 -15.713 1.537 0.994 1.00 0.00 O HETATM 0 H2 PCA A 1 -16.961 1.637 4.745 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.102 2.892 3.864 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.420 0.337 2.682 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -13.975 0.934 4.268 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -16.013 -1.038 3.615 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -15.495 -0.517 5.206 1.00 0.00 H new ATOM 15 N ARG A 2 -15.264 3.645 1.551 1.00 0.00 N ATOM 16 CA ARG A 2 -15.169 4.098 0.190 1.00 0.00 C ATOM 17 C ARG A 2 -13.749 4.562 -0.072 1.00 0.00 C ATOM 18 O ARG A 2 -13.377 5.706 0.260 1.00 0.00 O ATOM 19 CB ARG A 2 -16.179 5.231 -0.092 1.00 0.00 C ATOM 20 CG ARG A 2 -16.240 5.690 -1.552 1.00 0.00 C ATOM 21 CD ARG A 2 -16.698 4.568 -2.473 1.00 0.00 C ATOM 22 NE ARG A 2 -16.737 4.975 -3.883 1.00 0.00 N ATOM 23 CZ ARG A 2 -17.101 4.179 -4.904 1.00 0.00 C ATOM 24 NH1 ARG A 2 -17.432 2.910 -4.677 1.00 0.00 N ATOM 25 NH2 ARG A 2 -17.113 4.657 -6.147 1.00 0.00 N ATOM 0 H ARG A 2 -15.142 4.381 2.247 1.00 0.00 H new ATOM 0 HA ARG A 2 -15.414 3.275 -0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -17.171 4.897 0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.926 6.088 0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.922 6.535 -1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -15.257 6.040 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.027 3.716 -2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -17.690 4.234 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 2 -16.468 5.933 -4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.410 2.539 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.708 2.308 -5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -16.846 5.626 -6.324 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.389 4.055 -6.922 1.00 0.00 H new ATOM 39 N GLY A 3 -12.946 3.671 -0.596 1.00 0.00 N ATOM 40 CA GLY A 3 -11.566 3.977 -0.860 1.00 0.00 C ATOM 41 C GLY A 3 -10.753 3.949 0.406 1.00 0.00 C ATOM 42 O GLY A 3 -9.767 4.676 0.540 1.00 0.00 O ATOM 0 H GLY A 3 -13.227 2.724 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.161 3.258 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.491 4.961 -1.323 1.00 0.00 H new ATOM 46 N SER A 4 -11.165 3.129 1.333 1.00 0.00 N ATOM 47 CA SER A 4 -10.495 3.008 2.585 1.00 0.00 C ATOM 48 C SER A 4 -9.299 2.062 2.416 1.00 0.00 C ATOM 49 O SER A 4 -9.465 0.883 2.067 1.00 0.00 O ATOM 50 CB SER A 4 -11.484 2.523 3.630 1.00 0.00 C ATOM 51 OG SER A 4 -12.636 3.367 3.624 1.00 0.00 O ATOM 0 H SER A 4 -11.981 2.525 1.234 1.00 0.00 H new ATOM 0 HA SER A 4 -10.109 3.969 2.924 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.774 1.493 3.422 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.020 2.530 4.616 1.00 0.00 H new ATOM 0 HG SER A 4 -13.027 3.394 4.522 1.00 0.00 H new ATOM 57 N PRO A 5 -8.079 2.574 2.661 1.00 0.00 N ATOM 58 CA PRO A 5 -6.829 1.862 2.362 1.00 0.00 C ATOM 59 C PRO A 5 -6.702 0.507 3.043 1.00 0.00 C ATOM 60 O PRO A 5 -6.307 -0.467 2.421 1.00 0.00 O ATOM 61 CB PRO A 5 -5.729 2.811 2.866 1.00 0.00 C ATOM 62 CG PRO A 5 -6.418 3.760 3.788 1.00 0.00 C ATOM 63 CD PRO A 5 -7.818 3.893 3.285 1.00 0.00 C ATOM 0 HA PRO A 5 -6.773 1.632 1.298 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.942 2.262 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.257 3.340 2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.407 3.385 4.811 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.915 4.727 3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.518 4.102 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.912 4.705 2.564 1.00 0.00 H new ATOM 71 N ARG A 6 -7.087 0.438 4.290 1.00 0.00 N ATOM 72 CA ARG A 6 -6.899 -0.764 5.083 1.00 0.00 C ATOM 73 C ARG A 6 -8.049 -1.728 4.850 1.00 0.00 C ATOM 74 O ARG A 6 -7.919 -2.951 5.057 1.00 0.00 O ATOM 75 CB ARG A 6 -6.743 -0.406 6.564 1.00 0.00 C ATOM 76 CG ARG A 6 -5.678 0.665 6.806 1.00 0.00 C ATOM 77 CD ARG A 6 -4.284 0.199 6.398 1.00 0.00 C ATOM 78 NE ARG A 6 -3.339 1.321 6.340 1.00 0.00 N ATOM 79 CZ ARG A 6 -2.056 1.259 5.934 1.00 0.00 C ATOM 80 NH1 ARG A 6 -1.455 0.085 5.722 1.00 0.00 N ATOM 81 NH2 ARG A 6 -1.375 2.387 5.784 1.00 0.00 N ATOM 0 H ARG A 6 -7.538 1.205 4.789 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.982 -1.263 4.770 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.700 -0.055 6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.483 -1.304 7.125 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.936 1.564 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.673 0.937 7.861 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.925 -0.545 7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.332 -0.289 5.424 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.687 2.233 6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.968 -0.784 5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.483 0.058 5.415 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.824 3.283 5.975 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.403 2.359 5.477 1.00 0.00 H new ATOM 95 N ALA A 7 -9.166 -1.188 4.399 1.00 0.00 N ATOM 96 CA ALA A 7 -10.299 -2.003 4.026 1.00 0.00 C ATOM 97 C ALA A 7 -9.928 -2.796 2.792 1.00 0.00 C ATOM 98 O ALA A 7 -9.923 -4.041 2.812 1.00 0.00 O ATOM 99 CB ALA A 7 -11.524 -1.144 3.764 1.00 0.00 C ATOM 0 H ALA A 7 -9.310 -0.185 4.283 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.548 -2.681 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.363 -1.782 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.777 -0.586 4.666 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.313 -0.447 2.953 1.00 0.00 H new ATOM 105 N GLU A 8 -9.517 -2.072 1.757 1.00 0.00 N ATOM 106 CA GLU A 8 -9.104 -2.666 0.496 1.00 0.00 C ATOM 107 C GLU A 8 -7.870 -3.537 0.693 1.00 0.00 C ATOM 108 O GLU A 8 -7.679 -4.525 -0.015 1.00 0.00 O ATOM 109 CB GLU A 8 -8.811 -1.589 -0.552 1.00 0.00 C ATOM 110 CG GLU A 8 -9.991 -0.688 -0.872 1.00 0.00 C ATOM 111 CD GLU A 8 -11.206 -1.457 -1.333 1.00 0.00 C ATOM 112 OE1 GLU A 8 -11.221 -1.945 -2.483 1.00 0.00 O ATOM 113 OE2 GLU A 8 -12.182 -1.557 -0.570 1.00 0.00 O ATOM 0 H GLU A 8 -9.462 -1.054 1.771 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.926 -3.285 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.984 -0.973 -0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.480 -2.073 -1.470 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.249 -0.107 0.013 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.701 0.022 -1.646 1.00 0.00 H new ATOM 120 N TYR A 9 -7.047 -3.167 1.666 1.00 0.00 N ATOM 121 CA TYR A 9 -5.837 -3.896 2.017 1.00 0.00 C ATOM 122 C TYR A 9 -6.154 -5.343 2.319 1.00 0.00 C ATOM 123 O TYR A 9 -5.560 -6.251 1.741 1.00 0.00 O ATOM 124 CB TYR A 9 -5.188 -3.273 3.245 1.00 0.00 C ATOM 125 CG TYR A 9 -3.875 -3.886 3.637 1.00 0.00 C ATOM 126 CD1 TYR A 9 -2.713 -3.350 3.177 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.806 -4.988 4.473 1.00 0.00 C ATOM 128 CE1 TYR A 9 -1.506 -3.863 3.515 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.599 -5.527 4.824 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.444 -4.962 4.345 1.00 0.00 C ATOM 131 OH TYR A 9 -0.231 -5.489 4.694 1.00 0.00 O ATOM 0 H TYR A 9 -7.205 -2.340 2.241 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.155 -3.844 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.037 -2.210 3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.878 -3.355 4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.754 -2.491 2.524 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.717 -5.427 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.599 -3.415 3.137 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.555 -6.390 5.472 1.00 0.00 H new ATOM 0 HH TYR A 9 0.123 -6.016 3.948 1.00 0.00 H new ATOM 141 N GLU A 10 -7.083 -5.561 3.228 1.00 0.00 N ATOM 142 CA GLU A 10 -7.437 -6.910 3.580 1.00 0.00 C ATOM 143 C GLU A 10 -8.128 -7.622 2.433 1.00 0.00 C ATOM 144 O GLU A 10 -7.924 -8.800 2.243 1.00 0.00 O ATOM 145 CB GLU A 10 -8.232 -6.992 4.862 1.00 0.00 C ATOM 146 CG GLU A 10 -7.470 -6.505 6.074 1.00 0.00 C ATOM 147 CD GLU A 10 -8.189 -6.814 7.353 1.00 0.00 C ATOM 148 OE1 GLU A 10 -8.099 -7.956 7.833 1.00 0.00 O ATOM 149 OE2 GLU A 10 -8.857 -5.919 7.914 1.00 0.00 O ATOM 0 H GLU A 10 -7.595 -4.832 3.725 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.502 -7.436 3.774 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.143 -6.403 4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.538 -8.025 5.026 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.484 -6.968 6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.315 -5.429 5.996 1.00 0.00 H new ATOM 156 N VAL A 11 -8.891 -6.881 1.632 1.00 0.00 N ATOM 157 CA VAL A 11 -9.544 -7.448 0.441 1.00 0.00 C ATOM 158 C VAL A 11 -8.474 -7.978 -0.531 1.00 0.00 C ATOM 159 O VAL A 11 -8.625 -9.042 -1.123 1.00 0.00 O ATOM 160 CB VAL A 11 -10.444 -6.397 -0.277 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.109 -6.989 -1.515 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.502 -5.864 0.672 1.00 0.00 C ATOM 0 H VAL A 11 -9.075 -5.889 1.780 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.187 -8.267 0.765 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.802 -5.575 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.729 -6.231 -1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.343 -7.324 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.731 -7.836 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -12.121 -5.132 0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -12.127 -6.687 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.019 -5.390 1.527 1.00 0.00 H new ATOM 172 N CYS A 12 -7.378 -7.245 -0.619 1.00 0.00 N ATOM 173 CA CYS A 12 -6.213 -7.603 -1.430 1.00 0.00 C ATOM 174 C CYS A 12 -5.665 -8.974 -0.986 1.00 0.00 C ATOM 175 O CYS A 12 -5.300 -9.821 -1.812 1.00 0.00 O ATOM 176 CB CYS A 12 -5.146 -6.490 -1.264 1.00 0.00 C ATOM 177 SG CYS A 12 -3.545 -6.754 -2.086 1.00 0.00 S ATOM 0 H CYS A 12 -7.264 -6.363 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.488 -7.684 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.569 -5.557 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.962 -6.353 -0.198 1.00 0.00 H new ATOM 182 N ARG A 13 -5.682 -9.202 0.318 1.00 0.00 N ATOM 183 CA ARG A 13 -5.205 -10.444 0.904 1.00 0.00 C ATOM 184 C ARG A 13 -6.251 -11.544 0.714 1.00 0.00 C ATOM 185 O ARG A 13 -5.924 -12.676 0.343 1.00 0.00 O ATOM 186 CB ARG A 13 -4.920 -10.242 2.395 1.00 0.00 C ATOM 187 CG ARG A 13 -3.931 -9.123 2.683 1.00 0.00 C ATOM 188 CD ARG A 13 -3.734 -8.903 4.174 1.00 0.00 C ATOM 189 NE ARG A 13 -3.135 -10.061 4.839 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.357 -10.002 5.932 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.166 -8.848 6.575 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.809 -11.104 6.398 1.00 0.00 N ATOM 0 H ARG A 13 -6.028 -8.529 1.001 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.283 -10.742 0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.857 -10.028 2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.534 -11.172 2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.972 -9.360 2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.285 -8.200 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.098 -8.031 4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.696 -8.681 4.635 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.323 -10.982 4.443 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.614 -7.996 6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.572 -8.818 7.404 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.976 -11.994 5.929 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.217 -11.068 7.228 1.00 0.00 H new ATOM 206 N LEU A 14 -7.514 -11.185 0.943 1.00 0.00 N ATOM 207 CA LEU A 14 -8.649 -12.099 0.797 1.00 0.00 C ATOM 208 C LEU A 14 -8.730 -12.651 -0.623 1.00 0.00 C ATOM 209 O LEU A 14 -9.022 -13.824 -0.825 1.00 0.00 O ATOM 210 CB LEU A 14 -9.973 -11.401 1.159 1.00 0.00 C ATOM 211 CG LEU A 14 -10.115 -10.872 2.595 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.455 -10.178 2.777 1.00 0.00 C ATOM 213 CD2 LEU A 14 -9.959 -11.992 3.609 1.00 0.00 C ATOM 0 H LEU A 14 -7.781 -10.246 1.237 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.489 -12.928 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.112 -10.564 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.787 -12.102 0.975 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.319 -10.147 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.538 -9.810 3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.528 -9.341 2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.261 -10.885 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.064 -11.588 4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.727 -12.747 3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.974 -12.446 3.501 1.00 0.00 H new ATOM 225 N ARG A 15 -8.433 -11.808 -1.603 1.00 0.00 N ATOM 226 CA ARG A 15 -8.429 -12.225 -3.003 1.00 0.00 C ATOM 227 C ARG A 15 -7.361 -13.280 -3.264 1.00 0.00 C ATOM 228 O ARG A 15 -7.549 -14.169 -4.083 1.00 0.00 O ATOM 229 CB ARG A 15 -8.283 -11.030 -3.956 1.00 0.00 C ATOM 230 CG ARG A 15 -9.501 -10.123 -3.973 1.00 0.00 C ATOM 231 CD ARG A 15 -9.337 -8.952 -4.919 1.00 0.00 C ATOM 232 NE ARG A 15 -10.557 -8.129 -4.964 1.00 0.00 N ATOM 233 CZ ARG A 15 -10.642 -6.882 -5.457 1.00 0.00 C ATOM 234 NH1 ARG A 15 -9.596 -6.318 -6.045 1.00 0.00 N ATOM 235 NH2 ARG A 15 -11.790 -6.222 -5.386 1.00 0.00 N ATOM 0 H ARG A 15 -8.191 -10.828 -1.456 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.399 -12.679 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.409 -10.447 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.099 -11.399 -4.965 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.377 -10.702 -4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.686 -9.750 -2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.493 -8.339 -4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.105 -9.319 -5.919 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.411 -8.541 -4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.718 -6.831 -6.126 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.669 -5.371 -6.417 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.605 -6.661 -4.958 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.858 -5.275 -5.759 1.00 0.00 H new ATOM 249 N CYS A 16 -6.268 -13.214 -2.533 1.00 0.00 N ATOM 250 CA CYS A 16 -5.219 -14.207 -2.663 1.00 0.00 C ATOM 251 C CYS A 16 -5.637 -15.514 -2.027 1.00 0.00 C ATOM 252 O CYS A 16 -5.195 -16.578 -2.434 1.00 0.00 O ATOM 253 CB CYS A 16 -3.926 -13.716 -2.060 1.00 0.00 C ATOM 254 SG CYS A 16 -3.238 -12.272 -2.901 1.00 0.00 S ATOM 0 H CYS A 16 -6.082 -12.486 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.052 -14.378 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.094 -13.470 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.194 -14.523 -2.084 1.00 0.00 H new ATOM 259 N GLN A 17 -6.508 -15.430 -1.038 1.00 0.00 N ATOM 260 CA GLN A 17 -7.047 -16.619 -0.411 1.00 0.00 C ATOM 261 C GLN A 17 -7.974 -17.310 -1.388 1.00 0.00 C ATOM 262 O GLN A 17 -7.980 -18.517 -1.494 1.00 0.00 O ATOM 263 CB GLN A 17 -7.783 -16.273 0.869 1.00 0.00 C ATOM 264 CG GLN A 17 -6.915 -15.583 1.888 1.00 0.00 C ATOM 265 CD GLN A 17 -7.632 -15.298 3.172 1.00 0.00 C ATOM 266 OE1 GLN A 17 -8.845 -15.072 3.191 1.00 0.00 O ATOM 267 NE2 GLN A 17 -6.909 -15.327 4.250 1.00 0.00 N ATOM 0 H GLN A 17 -6.856 -14.552 -0.653 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.228 -17.288 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.631 -15.631 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.188 -17.186 1.305 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.044 -16.204 2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.546 -14.647 1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.909 -15.518 4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.341 -15.159 5.159 1.00 0.00 H new ATOM 276 N VAL A 18 -8.725 -16.508 -2.127 1.00 0.00 N ATOM 277 CA VAL A 18 -9.607 -17.006 -3.175 1.00 0.00 C ATOM 278 C VAL A 18 -8.765 -17.625 -4.304 1.00 0.00 C ATOM 279 O VAL A 18 -9.175 -18.599 -4.956 1.00 0.00 O ATOM 280 CB VAL A 18 -10.512 -15.870 -3.730 1.00 0.00 C ATOM 281 CG1 VAL A 18 -11.418 -16.370 -4.841 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.349 -15.274 -2.616 1.00 0.00 C ATOM 0 H VAL A 18 -8.741 -15.494 -2.018 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.258 -17.770 -2.751 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.859 -15.102 -4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.036 -15.549 -5.204 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.811 -16.757 -5.659 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.059 -17.164 -4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.978 -14.480 -3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.979 -16.049 -2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.693 -14.864 -1.848 1.00 0.00 H new ATOM 292 N ALA A 19 -7.588 -17.052 -4.525 1.00 0.00 N ATOM 293 CA ALA A 19 -6.634 -17.583 -5.478 1.00 0.00 C ATOM 294 C ALA A 19 -6.219 -18.990 -5.064 1.00 0.00 C ATOM 295 O ALA A 19 -6.195 -19.899 -5.902 1.00 0.00 O ATOM 296 CB ALA A 19 -5.422 -16.673 -5.603 1.00 0.00 C ATOM 0 H ALA A 19 -7.273 -16.208 -4.047 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.109 -17.631 -6.458 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.723 -17.096 -6.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.741 -15.687 -5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.933 -16.583 -4.633 1.00 0.00 H new ATOM 302 N GLU A 20 -5.891 -19.151 -3.781 1.00 0.00 N ATOM 303 CA GLU A 20 -5.585 -20.434 -3.176 1.00 0.00 C ATOM 304 C GLU A 20 -5.367 -20.243 -1.675 1.00 0.00 C ATOM 305 O GLU A 20 -4.807 -19.219 -1.242 1.00 0.00 O ATOM 306 CB GLU A 20 -4.353 -21.083 -3.823 1.00 0.00 C ATOM 307 CG GLU A 20 -3.058 -20.300 -3.679 1.00 0.00 C ATOM 308 CD GLU A 20 -1.929 -20.947 -4.420 1.00 0.00 C ATOM 309 OE1 GLU A 20 -1.381 -21.963 -3.931 1.00 0.00 O ATOM 310 OE2 GLU A 20 -1.569 -20.461 -5.509 1.00 0.00 O ATOM 0 H GLU A 20 -5.831 -18.372 -3.125 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.427 -21.106 -3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.212 -22.072 -3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.554 -21.229 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.203 -19.286 -4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.799 -20.217 -2.623 1.00 0.00 H new ATOM 317 N ARG A 21 -5.810 -21.179 -0.870 1.00 0.00 N ATOM 318 CA ARG A 21 -5.593 -21.052 0.562 1.00 0.00 C ATOM 319 C ARG A 21 -4.232 -21.603 0.942 1.00 0.00 C ATOM 320 O ARG A 21 -4.111 -22.691 1.528 1.00 0.00 O ATOM 321 CB ARG A 21 -6.726 -21.642 1.457 1.00 0.00 C ATOM 322 CG ARG A 21 -8.083 -20.921 1.364 1.00 0.00 C ATOM 323 CD ARG A 21 -8.770 -21.188 0.043 1.00 0.00 C ATOM 324 NE ARG A 21 -9.952 -20.355 -0.178 1.00 0.00 N ATOM 325 CZ ARG A 21 -10.621 -20.312 -1.337 1.00 0.00 C ATOM 326 NH1 ARG A 21 -10.288 -21.125 -2.331 1.00 0.00 N ATOM 327 NH2 ARG A 21 -11.601 -19.444 -1.503 1.00 0.00 N ATOM 0 H ARG A 21 -6.310 -22.017 -1.165 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.621 -19.982 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.870 -22.688 1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.394 -21.622 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.726 -21.249 2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.934 -19.848 1.486 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.060 -21.020 -0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.061 -22.237 -0.001 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.285 -19.775 0.593 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.520 -21.786 -2.214 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.800 -21.089 -3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.850 -18.805 -0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.110 -19.412 -2.386 1.00 0.00 H new ATOM 341 N GLY A 22 -3.212 -20.890 0.529 1.00 0.00 N ATOM 342 CA GLY A 22 -1.868 -21.263 0.824 1.00 0.00 C ATOM 343 C GLY A 22 -1.175 -20.167 1.575 1.00 0.00 C ATOM 344 O GLY A 22 -1.326 -18.986 1.235 1.00 0.00 O ATOM 0 H GLY A 22 -3.301 -20.036 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.859 -22.179 1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.331 -21.475 -0.101 1.00 0.00 H new ATOM 348 N VAL A 23 -0.407 -20.543 2.569 1.00 0.00 N ATOM 349 CA VAL A 23 0.255 -19.590 3.444 1.00 0.00 C ATOM 350 C VAL A 23 1.323 -18.778 2.707 1.00 0.00 C ATOM 351 O VAL A 23 1.367 -17.561 2.836 1.00 0.00 O ATOM 352 CB VAL A 23 0.876 -20.292 4.683 1.00 0.00 C ATOM 353 CG1 VAL A 23 1.550 -19.294 5.601 1.00 0.00 C ATOM 354 CG2 VAL A 23 -0.186 -21.054 5.451 1.00 0.00 C ATOM 0 H VAL A 23 -0.219 -21.519 2.799 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.514 -18.898 3.787 1.00 0.00 H new ATOM 0 HB VAL A 23 1.629 -20.991 4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.974 -19.817 6.458 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.344 -18.780 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.817 -18.565 5.947 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.268 -21.539 6.315 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.959 -20.362 5.787 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.632 -21.809 4.804 1.00 0.00 H new ATOM 364 N GLU A 24 2.144 -19.447 1.906 1.00 0.00 N ATOM 365 CA GLU A 24 3.246 -18.787 1.187 1.00 0.00 C ATOM 366 C GLU A 24 2.714 -17.709 0.260 1.00 0.00 C ATOM 367 O GLU A 24 3.209 -16.590 0.248 1.00 0.00 O ATOM 368 CB GLU A 24 4.033 -19.787 0.366 1.00 0.00 C ATOM 369 CG GLU A 24 4.571 -20.948 1.150 1.00 0.00 C ATOM 370 CD GLU A 24 5.242 -21.938 0.259 1.00 0.00 C ATOM 371 OE1 GLU A 24 6.459 -21.815 0.020 1.00 0.00 O ATOM 372 OE2 GLU A 24 4.572 -22.866 -0.228 1.00 0.00 O ATOM 0 H GLU A 24 2.073 -20.450 1.733 1.00 0.00 H new ATOM 0 HA GLU A 24 3.899 -18.338 1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.394 -20.168 -0.431 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.865 -19.271 -0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.279 -20.589 1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.758 -21.433 1.690 1.00 0.00 H new ATOM 379 N GLN A 25 1.676 -18.052 -0.482 1.00 0.00 N ATOM 380 CA GLN A 25 1.039 -17.135 -1.421 1.00 0.00 C ATOM 381 C GLN A 25 0.489 -15.910 -0.720 1.00 0.00 C ATOM 382 O GLN A 25 0.621 -14.780 -1.209 1.00 0.00 O ATOM 383 CB GLN A 25 -0.057 -17.848 -2.196 1.00 0.00 C ATOM 384 CG GLN A 25 0.473 -18.866 -3.182 1.00 0.00 C ATOM 385 CD GLN A 25 1.237 -18.220 -4.314 1.00 0.00 C ATOM 386 OE1 GLN A 25 0.665 -17.873 -5.340 1.00 0.00 O ATOM 387 NE2 GLN A 25 2.521 -18.047 -4.148 1.00 0.00 N ATOM 0 H GLN A 25 1.247 -18.977 -0.453 1.00 0.00 H new ATOM 0 HA GLN A 25 1.801 -16.795 -2.123 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.724 -18.347 -1.493 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.653 -17.109 -2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.123 -19.569 -2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.358 -19.442 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.968 -18.347 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.076 -17.612 -4.885 1.00 0.00 H new ATOM 396 N GLN A 26 -0.090 -16.122 0.433 1.00 0.00 N ATOM 397 CA GLN A 26 -0.626 -15.037 1.218 1.00 0.00 C ATOM 398 C GLN A 26 0.490 -14.213 1.849 1.00 0.00 C ATOM 399 O GLN A 26 0.366 -12.999 1.969 1.00 0.00 O ATOM 400 CB GLN A 26 -1.626 -15.558 2.230 1.00 0.00 C ATOM 401 CG GLN A 26 -2.840 -16.176 1.556 1.00 0.00 C ATOM 402 CD GLN A 26 -3.789 -16.838 2.512 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.915 -16.443 3.669 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.478 -17.843 2.037 1.00 0.00 N ATOM 0 H GLN A 26 -0.204 -17.044 0.854 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.169 -14.358 0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.146 -16.301 2.866 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.946 -14.742 2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.374 -15.400 1.007 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.504 -16.911 0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.345 -18.141 1.071 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.148 -18.329 2.633 1.00 0.00 H new ATOM 413 N ARG A 27 1.604 -14.871 2.195 1.00 0.00 N ATOM 414 CA ARG A 27 2.798 -14.174 2.695 1.00 0.00 C ATOM 415 C ARG A 27 3.375 -13.269 1.609 1.00 0.00 C ATOM 416 O ARG A 27 4.028 -12.269 1.895 1.00 0.00 O ATOM 417 CB ARG A 27 3.887 -15.144 3.154 1.00 0.00 C ATOM 418 CG ARG A 27 3.569 -15.955 4.393 1.00 0.00 C ATOM 419 CD ARG A 27 4.720 -16.897 4.698 1.00 0.00 C ATOM 420 NE ARG A 27 4.487 -17.727 5.882 1.00 0.00 N ATOM 421 CZ ARG A 27 5.216 -18.804 6.210 1.00 0.00 C ATOM 422 NH1 ARG A 27 6.199 -19.211 5.410 1.00 0.00 N ATOM 423 NH2 ARG A 27 4.940 -19.481 7.323 1.00 0.00 N ATOM 0 H ARG A 27 1.704 -15.884 2.138 1.00 0.00 H new ATOM 0 HA ARG A 27 2.480 -13.584 3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.101 -15.833 2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.799 -14.576 3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.396 -15.291 5.240 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.651 -16.524 4.242 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.890 -17.543 3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.629 -16.314 4.844 1.00 0.00 H new ATOM 0 HE ARG A 27 3.718 -17.468 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.398 -18.704 4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.753 -20.030 5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.174 -19.181 7.926 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.494 -20.300 7.572 1.00 0.00 H new ATOM 437 N LYS A 28 3.179 -13.652 0.365 1.00 0.00 N ATOM 438 CA LYS A 28 3.592 -12.823 -0.749 1.00 0.00 C ATOM 439 C LYS A 28 2.655 -11.635 -0.825 1.00 0.00 C ATOM 440 O LYS A 28 3.084 -10.489 -0.845 1.00 0.00 O ATOM 441 CB LYS A 28 3.538 -13.602 -2.077 1.00 0.00 C ATOM 442 CG LYS A 28 4.345 -14.891 -2.097 1.00 0.00 C ATOM 443 CD LYS A 28 5.819 -14.645 -1.854 1.00 0.00 C ATOM 444 CE LYS A 28 6.589 -15.948 -1.822 1.00 0.00 C ATOM 445 NZ LYS A 28 8.034 -15.737 -1.633 1.00 0.00 N ATOM 0 H LYS A 28 2.736 -14.532 0.099 1.00 0.00 H new ATOM 0 HA LYS A 28 4.621 -12.501 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.498 -13.838 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.897 -12.954 -2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.961 -15.570 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.214 -15.385 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.218 -14.002 -2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.952 -14.117 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.207 -16.574 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.422 -16.490 -2.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.520 -16.656 -1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.406 -15.162 -2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.198 -15.244 -0.732 1.00 0.00 H new ATOM 459 N CYS A 29 1.371 -11.933 -0.798 1.00 0.00 N ATOM 460 CA CYS A 29 0.327 -10.936 -0.907 1.00 0.00 C ATOM 461 C CYS A 29 0.350 -9.894 0.187 1.00 0.00 C ATOM 462 O CYS A 29 0.210 -8.727 -0.109 1.00 0.00 O ATOM 463 CB CYS A 29 -1.031 -11.578 -1.016 1.00 0.00 C ATOM 464 SG CYS A 29 -1.266 -12.472 -2.569 1.00 0.00 S ATOM 0 H CYS A 29 1.020 -12.886 -0.699 1.00 0.00 H new ATOM 0 HA CYS A 29 0.537 -10.396 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.169 -12.266 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.799 -10.809 -0.926 1.00 0.00 H new ATOM 469 N GLU A 30 0.554 -10.299 1.444 1.00 0.00 N ATOM 470 CA GLU A 30 0.611 -9.336 2.545 1.00 0.00 C ATOM 471 C GLU A 30 1.686 -8.287 2.272 1.00 0.00 C ATOM 472 O GLU A 30 1.490 -7.108 2.526 1.00 0.00 O ATOM 473 CB GLU A 30 0.853 -10.028 3.897 1.00 0.00 C ATOM 474 CG GLU A 30 2.121 -10.853 3.952 1.00 0.00 C ATOM 475 CD GLU A 30 2.390 -11.444 5.302 1.00 0.00 C ATOM 476 OE1 GLU A 30 1.714 -12.422 5.691 1.00 0.00 O ATOM 477 OE2 GLU A 30 3.294 -10.947 6.005 1.00 0.00 O ATOM 0 H GLU A 30 0.681 -11.272 1.721 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.358 -8.840 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.892 -9.270 4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.003 -10.673 4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.054 -11.657 3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.965 -10.227 3.663 1.00 0.00 H new ATOM 484 N GLN A 31 2.782 -8.725 1.673 1.00 0.00 N ATOM 485 CA GLN A 31 3.859 -7.848 1.333 1.00 0.00 C ATOM 486 C GLN A 31 3.496 -7.025 0.097 1.00 0.00 C ATOM 487 O GLN A 31 3.716 -5.825 0.071 1.00 0.00 O ATOM 488 CB GLN A 31 5.130 -8.636 1.090 1.00 0.00 C ATOM 489 CG GLN A 31 6.319 -7.758 0.798 1.00 0.00 C ATOM 490 CD GLN A 31 7.554 -8.534 0.480 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.755 -9.652 0.967 1.00 0.00 O ATOM 492 NE2 GLN A 31 8.372 -7.976 -0.350 1.00 0.00 N ATOM 0 H GLN A 31 2.937 -9.700 1.415 1.00 0.00 H new ATOM 0 HA GLN A 31 4.032 -7.169 2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.344 -9.249 1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.974 -9.318 0.254 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.082 -7.103 -0.040 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.511 -7.118 1.659 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.164 -7.051 -0.727 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.225 -8.460 -0.629 1.00 0.00 H new ATOM 501 N VAL A 32 2.923 -7.686 -0.914 1.00 0.00 N ATOM 502 CA VAL A 32 2.483 -7.015 -2.151 1.00 0.00 C ATOM 503 C VAL A 32 1.509 -5.884 -1.830 1.00 0.00 C ATOM 504 O VAL A 32 1.688 -4.753 -2.281 1.00 0.00 O ATOM 505 CB VAL A 32 1.823 -8.015 -3.163 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.246 -7.289 -4.379 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.835 -9.050 -3.624 1.00 0.00 C ATOM 0 H VAL A 32 2.750 -8.691 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 32 3.374 -6.603 -2.624 1.00 0.00 H new ATOM 0 HB VAL A 32 1.005 -8.512 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.797 -8.015 -5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.486 -6.580 -4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.043 -6.754 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.360 -9.736 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.670 -8.549 -4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.202 -9.609 -2.763 1.00 0.00 H new ATOM 517 N CYS A 33 0.520 -6.183 -1.017 1.00 0.00 N ATOM 518 CA CYS A 33 -0.463 -5.202 -0.627 1.00 0.00 C ATOM 519 C CYS A 33 0.217 -4.092 0.200 1.00 0.00 C ATOM 520 O CYS A 33 -0.040 -2.917 -0.012 1.00 0.00 O ATOM 521 CB CYS A 33 -1.605 -5.860 0.182 1.00 0.00 C ATOM 522 SG CYS A 33 -2.340 -7.377 -0.575 1.00 0.00 S ATOM 0 H CYS A 33 0.377 -7.108 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.900 -4.763 -1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.226 -6.115 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.397 -5.125 0.324 1.00 0.00 H new ATOM 527 N GLU A 34 1.141 -4.479 1.085 1.00 0.00 N ATOM 528 CA GLU A 34 1.836 -3.534 1.958 1.00 0.00 C ATOM 529 C GLU A 34 2.722 -2.582 1.167 1.00 0.00 C ATOM 530 O GLU A 34 2.634 -1.371 1.343 1.00 0.00 O ATOM 531 CB GLU A 34 2.640 -4.278 3.020 1.00 0.00 C ATOM 532 CG GLU A 34 3.309 -3.394 4.048 1.00 0.00 C ATOM 533 CD GLU A 34 3.955 -4.202 5.136 1.00 0.00 C ATOM 534 OE1 GLU A 34 5.191 -4.367 5.136 1.00 0.00 O ATOM 535 OE2 GLU A 34 3.232 -4.711 6.010 1.00 0.00 O ATOM 0 H GLU A 34 1.425 -5.450 1.214 1.00 0.00 H new ATOM 0 HA GLU A 34 1.081 -2.928 2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.977 -4.973 3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.404 -4.876 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.060 -2.773 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.572 -2.720 4.484 1.00 0.00 H new ATOM 542 N GLU A 35 3.544 -3.122 0.277 1.00 0.00 N ATOM 543 CA GLU A 35 4.418 -2.299 -0.555 1.00 0.00 C ATOM 544 C GLU A 35 3.607 -1.380 -1.456 1.00 0.00 C ATOM 545 O GLU A 35 4.018 -0.247 -1.748 1.00 0.00 O ATOM 546 CB GLU A 35 5.386 -3.144 -1.392 1.00 0.00 C ATOM 547 CG GLU A 35 6.447 -3.874 -0.583 1.00 0.00 C ATOM 548 CD GLU A 35 7.464 -4.568 -1.463 1.00 0.00 C ATOM 549 OE1 GLU A 35 7.347 -5.790 -1.690 1.00 0.00 O ATOM 550 OE2 GLU A 35 8.394 -3.903 -1.960 1.00 0.00 O ATOM 0 H GLU A 35 3.625 -4.125 0.111 1.00 0.00 H new ATOM 0 HA GLU A 35 5.015 -1.690 0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.812 -3.876 -1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.881 -2.497 -2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.957 -3.164 0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.967 -4.609 0.063 1.00 0.00 H new ATOM 557 N ARG A 36 2.445 -1.846 -1.863 1.00 0.00 N ATOM 558 CA ARG A 36 1.588 -1.063 -2.706 1.00 0.00 C ATOM 559 C ARG A 36 0.917 0.039 -1.892 1.00 0.00 C ATOM 560 O ARG A 36 0.782 1.164 -2.360 1.00 0.00 O ATOM 561 CB ARG A 36 0.573 -1.946 -3.409 1.00 0.00 C ATOM 562 CG ARG A 36 -0.174 -1.251 -4.524 1.00 0.00 C ATOM 563 CD ARG A 36 -1.006 -2.238 -5.303 1.00 0.00 C ATOM 564 NE ARG A 36 -2.142 -2.756 -4.541 1.00 0.00 N ATOM 565 CZ ARG A 36 -2.630 -3.999 -4.649 1.00 0.00 C ATOM 566 NH1 ARG A 36 -1.970 -4.929 -5.347 1.00 0.00 N ATOM 567 NH2 ARG A 36 -3.776 -4.308 -4.060 1.00 0.00 N ATOM 0 H ARG A 36 2.078 -2.766 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 36 2.189 -0.586 -3.480 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.085 -2.818 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.146 -2.312 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.816 -0.474 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.534 -0.758 -5.191 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.373 -1.759 -6.211 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.375 -3.070 -5.615 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.595 -2.125 -3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.088 -4.694 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.349 -5.873 -5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.283 -3.601 -3.527 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.152 -5.253 -4.139 1.00 0.00 H new ATOM 581 N LEU A 37 0.520 -0.272 -0.661 1.00 0.00 N ATOM 582 CA LEU A 37 -0.032 0.749 0.216 1.00 0.00 C ATOM 583 C LEU A 37 1.003 1.747 0.623 1.00 0.00 C ATOM 584 O LEU A 37 0.702 2.909 0.743 1.00 0.00 O ATOM 585 CB LEU A 37 -0.763 0.213 1.426 1.00 0.00 C ATOM 586 CG LEU A 37 -2.251 -0.016 1.243 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.582 -1.218 0.379 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.951 -0.016 2.569 1.00 0.00 C ATOM 0 H LEU A 37 0.570 -1.207 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.789 1.249 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.302 -0.730 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.619 0.909 2.253 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.640 0.826 0.671 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.664 -1.318 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.151 -1.083 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.169 -2.118 0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.018 -0.182 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.546 -0.811 3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.799 0.945 3.060 1.00 0.00 H new ATOM 600 N ARG A 38 2.215 1.285 0.816 1.00 0.00 N ATOM 601 CA ARG A 38 3.378 2.136 1.057 1.00 0.00 C ATOM 602 C ARG A 38 3.429 3.224 -0.030 1.00 0.00 C ATOM 603 O ARG A 38 3.482 4.422 0.254 1.00 0.00 O ATOM 604 CB ARG A 38 4.602 1.246 0.946 1.00 0.00 C ATOM 605 CG ARG A 38 5.939 1.932 1.028 1.00 0.00 C ATOM 606 CD ARG A 38 7.017 0.954 0.618 1.00 0.00 C ATOM 607 NE ARG A 38 6.821 0.490 -0.777 1.00 0.00 N ATOM 608 CZ ARG A 38 7.648 -0.319 -1.461 1.00 0.00 C ATOM 609 NH1 ARG A 38 8.738 -0.817 -0.885 1.00 0.00 N ATOM 610 NH2 ARG A 38 7.370 -0.635 -2.724 1.00 0.00 N ATOM 0 H ARG A 38 2.435 0.289 0.812 1.00 0.00 H new ATOM 0 HA ARG A 38 3.333 2.614 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 38 4.553 0.498 1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.550 0.711 -0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 38 5.955 2.806 0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.119 2.288 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 38 7.995 1.426 0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.010 0.098 1.293 1.00 0.00 H new ATOM 0 HE ARG A 38 5.983 0.814 -1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.953 -0.586 0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.359 -1.430 -1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 38 6.531 -0.263 -3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 38 7.996 -1.249 -3.246 1.00 0.00 H new ATOM 624 N GLU A 39 3.312 2.775 -1.266 1.00 0.00 N ATOM 625 CA GLU A 39 3.320 3.630 -2.438 1.00 0.00 C ATOM 626 C GLU A 39 2.027 4.448 -2.576 1.00 0.00 C ATOM 627 O GLU A 39 1.985 5.438 -3.309 1.00 0.00 O ATOM 628 CB GLU A 39 3.564 2.790 -3.680 1.00 0.00 C ATOM 629 CG GLU A 39 4.956 2.187 -3.736 1.00 0.00 C ATOM 630 CD GLU A 39 5.111 1.189 -4.846 1.00 0.00 C ATOM 631 OE1 GLU A 39 4.849 1.527 -6.018 1.00 0.00 O ATOM 632 OE2 GLU A 39 5.519 0.044 -4.567 1.00 0.00 O ATOM 0 H GLU A 39 3.207 1.785 -1.487 1.00 0.00 H new ATOM 0 HA GLU A 39 4.130 4.350 -2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.827 1.988 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.408 3.408 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.688 2.984 -3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.176 1.703 -2.785 1.00 0.00 H new ATOM 639 N ARG A 40 0.979 4.020 -1.905 1.00 0.00 N ATOM 640 CA ARG A 40 -0.306 4.688 -1.967 1.00 0.00 C ATOM 641 C ARG A 40 -0.412 5.776 -0.886 1.00 0.00 C ATOM 642 O ARG A 40 -0.865 6.899 -1.159 1.00 0.00 O ATOM 643 CB ARG A 40 -1.423 3.647 -1.818 1.00 0.00 C ATOM 644 CG ARG A 40 -2.835 4.176 -1.974 1.00 0.00 C ATOM 645 CD ARG A 40 -3.840 3.037 -1.901 1.00 0.00 C ATOM 646 NE ARG A 40 -5.212 3.505 -2.082 1.00 0.00 N ATOM 647 CZ ARG A 40 -6.227 2.781 -2.573 1.00 0.00 C ATOM 648 NH1 ARG A 40 -6.055 1.512 -2.940 1.00 0.00 N ATOM 649 NH2 ARG A 40 -7.405 3.347 -2.713 1.00 0.00 N ATOM 0 H ARG A 40 0.993 3.199 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.408 5.183 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.264 2.862 -2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.334 3.183 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.045 4.905 -1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.932 4.695 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.605 2.297 -2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.752 2.537 -0.936 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.415 4.467 -1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.138 1.075 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.840 0.978 -3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.536 4.324 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.188 2.810 -3.085 1.00 0.00 H new ATOM 663 N GLU A 41 0.031 5.454 0.324 1.00 0.00 N ATOM 664 CA GLU A 41 -0.058 6.374 1.448 1.00 0.00 C ATOM 665 C GLU A 41 1.076 7.403 1.437 1.00 0.00 C ATOM 666 O GLU A 41 0.850 8.590 1.697 1.00 0.00 O ATOM 667 CB GLU A 41 -0.100 5.635 2.806 1.00 0.00 C ATOM 668 CG GLU A 41 1.154 4.833 3.152 1.00 0.00 C ATOM 669 CD GLU A 41 1.149 4.342 4.571 1.00 0.00 C ATOM 670 OE1 GLU A 41 1.327 5.174 5.489 1.00 0.00 O ATOM 671 OE2 GLU A 41 0.991 3.121 4.810 1.00 0.00 O ATOM 0 H GLU A 41 0.458 4.556 0.551 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.001 6.907 1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.272 6.368 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.955 4.959 2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.235 3.981 2.477 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.035 5.454 2.989 1.00 0.00 H new ATOM 678 N GLN A 42 2.286 6.950 1.137 1.00 0.00 N ATOM 679 CA GLN A 42 3.440 7.827 1.133 1.00 0.00 C ATOM 680 C GLN A 42 3.587 8.447 -0.253 1.00 0.00 C ATOM 681 O GLN A 42 4.145 9.541 -0.422 1.00 0.00 O ATOM 682 CB GLN A 42 4.678 7.019 1.521 1.00 0.00 C ATOM 683 CG GLN A 42 5.919 7.839 1.784 1.00 0.00 C ATOM 684 CD GLN A 42 7.111 6.987 2.182 1.00 0.00 C ATOM 685 OE1 GLN A 42 7.199 5.788 1.657 1.00 0.00 O flip ATOM 686 NE2 GLN A 42 7.969 7.428 2.949 1.00 0.00 N flip ATOM 0 H GLN A 42 2.490 5.981 0.894 1.00 0.00 H new ATOM 0 HA GLN A 42 3.318 8.634 1.856 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.449 6.438 2.414 1.00 0.00 H new ATOM 0 HB3 GLN A 42 4.893 6.307 0.724 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.168 8.410 0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 42 5.712 8.560 2.575 1.00 0.00 H new ATOM 0 HE21 GLN A 42 7.870 8.365 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.778 6.856 3.193 1.00 0.00 H new ATOM 695 N GLY A 43 3.011 7.771 -1.227 1.00 0.00 N ATOM 696 CA GLY A 43 2.985 8.259 -2.582 1.00 0.00 C ATOM 697 C GLY A 43 1.691 8.993 -2.819 1.00 0.00 C ATOM 698 O GLY A 43 0.867 8.591 -3.655 1.00 0.00 O ATOM 0 H GLY A 43 2.550 6.870 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.831 8.923 -2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.080 7.429 -3.282 1.00 0.00 H new ATOM 702 N ARG A 44 1.538 10.057 -2.062 1.00 0.00 N ATOM 703 CA ARG A 44 0.353 10.911 -1.999 1.00 0.00 C ATOM 704 C ARG A 44 -0.099 11.379 -3.388 1.00 0.00 C ATOM 705 O ARG A 44 0.534 12.243 -4.000 1.00 0.00 O ATOM 706 CB ARG A 44 0.684 12.123 -1.124 1.00 0.00 C ATOM 707 CG ARG A 44 1.175 11.750 0.272 1.00 0.00 C ATOM 708 CD ARG A 44 1.756 12.947 1.015 1.00 0.00 C ATOM 709 NE ARG A 44 2.929 13.495 0.314 1.00 0.00 N ATOM 710 CZ ARG A 44 3.984 14.101 0.880 1.00 0.00 C ATOM 711 NH1 ARG A 44 4.058 14.260 2.194 1.00 0.00 N ATOM 712 NH2 ARG A 44 4.971 14.539 0.111 1.00 0.00 N ATOM 0 H ARG A 44 2.276 10.375 -1.434 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.470 10.335 -1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.447 12.722 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.204 12.749 -1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.348 11.334 0.847 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.933 10.970 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.995 13.721 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.040 12.648 2.024 1.00 0.00 H new ATOM 0 HE ARG A 44 2.941 13.405 -0.702 1.00 0.00 H new ATOM 0 HH11 ARG A 44 3.305 13.919 2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.868 14.723 2.607 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.924 14.414 -0.900 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.778 15.001 0.531 1.00 0.00 H new ATOM 726 N GLY A 45 -1.174 10.800 -3.874 1.00 0.00 N ATOM 727 CA GLY A 45 -1.718 11.154 -5.166 1.00 0.00 C ATOM 728 C GLY A 45 -3.230 11.215 -5.118 1.00 0.00 C ATOM 729 O GLY A 45 -3.808 11.408 -4.037 1.00 0.00 O ATOM 0 H GLY A 45 -1.695 10.072 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.321 12.119 -5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.403 10.423 -5.910 1.00 0.00 H new ATOM 733 N GLU A 46 -3.875 11.012 -6.257 1.00 0.00 N ATOM 734 CA GLU A 46 -5.324 11.082 -6.348 1.00 0.00 C ATOM 735 C GLU A 46 -5.957 9.843 -5.748 1.00 0.00 C ATOM 736 O GLU A 46 -6.080 8.818 -6.420 1.00 0.00 O ATOM 737 CB GLU A 46 -5.841 11.230 -7.806 1.00 0.00 C ATOM 738 CG GLU A 46 -5.416 12.477 -8.578 1.00 0.00 C ATOM 739 CD GLU A 46 -3.965 12.483 -8.966 1.00 0.00 C ATOM 740 OE1 GLU A 46 -3.576 11.723 -9.887 1.00 0.00 O ATOM 741 OE2 GLU A 46 -3.187 13.254 -8.381 1.00 0.00 O ATOM 0 H GLU A 46 -3.411 10.795 -7.139 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.610 11.975 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.514 10.357 -8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.930 11.204 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.024 12.560 -9.479 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.624 13.358 -7.971 1.00 0.00 H new ATOM 748 N ASP A 47 -6.302 9.908 -4.494 1.00 0.00 N ATOM 749 CA ASP A 47 -7.000 8.800 -3.863 1.00 0.00 C ATOM 750 C ASP A 47 -8.403 9.219 -3.492 1.00 0.00 C ATOM 751 O ASP A 47 -9.379 8.615 -3.920 1.00 0.00 O ATOM 752 CB ASP A 47 -6.254 8.274 -2.640 1.00 0.00 C ATOM 753 CG ASP A 47 -6.967 7.102 -1.998 1.00 0.00 C ATOM 754 OD1 ASP A 47 -7.466 7.236 -0.864 1.00 0.00 O ATOM 755 OD2 ASP A 47 -7.036 6.016 -2.616 1.00 0.00 O ATOM 0 H ASP A 47 -6.118 10.705 -3.884 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.047 7.983 -4.583 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.249 7.970 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.145 9.076 -1.910 1.00 0.00 H new ATOM 760 N VAL A 48 -8.500 10.284 -2.753 1.00 0.00 N ATOM 761 CA VAL A 48 -9.777 10.820 -2.329 1.00 0.00 C ATOM 762 C VAL A 48 -9.798 12.330 -2.659 1.00 0.00 C ATOM 763 O VAL A 48 -10.436 13.149 -2.003 1.00 0.00 O ATOM 764 CB VAL A 48 -10.009 10.524 -0.802 1.00 0.00 C ATOM 765 CG1 VAL A 48 -8.983 11.208 0.095 1.00 0.00 C ATOM 766 CG2 VAL A 48 -11.444 10.828 -0.366 1.00 0.00 C ATOM 0 H VAL A 48 -7.695 10.815 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.600 10.342 -2.860 1.00 0.00 H new ATOM 0 HB VAL A 48 -9.858 9.452 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -9.193 10.968 1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.983 10.859 -0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.038 12.287 -0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -11.556 10.608 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.663 11.881 -0.544 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.137 10.212 -0.939 1.00 0.00 H new ATOM 776 N ASP A 49 -9.114 12.656 -3.733 1.00 0.00 N ATOM 777 CA ASP A 49 -8.982 14.030 -4.183 1.00 0.00 C ATOM 778 C ASP A 49 -10.232 14.477 -4.922 1.00 0.00 C ATOM 779 O ASP A 49 -11.074 15.167 -4.326 1.00 0.00 O ATOM 780 CB ASP A 49 -7.744 14.197 -5.062 1.00 0.00 C ATOM 781 CG ASP A 49 -7.548 15.622 -5.511 1.00 0.00 C ATOM 782 OD1 ASP A 49 -7.670 15.905 -6.716 1.00 0.00 O ATOM 783 OD2 ASP A 49 -7.251 16.491 -4.660 1.00 0.00 O ATOM 784 OXT ASP A 49 -10.427 14.083 -6.077 1.00 0.00 O ATOM 0 H ASP A 49 -8.632 11.977 -4.322 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.862 14.664 -3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.863 13.868 -4.511 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.832 13.552 -5.936 1.00 0.00 H new TER 789 ASP A 49