USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 339 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 82 THR OG1 : rot -20:sc= 2.1 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -164:sc= 0.907 (180deg=0) USER MOD Set 2.1: A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.00127 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0116 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 1.58 K(o=1.6,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 106 GLN : amide:sc= 1.47 K(o=1.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -8.557 2.819 8.147 1.00 1.00 N ATOM 2 CA MET A 71 -7.596 3.950 7.948 1.00 1.00 C ATOM 3 C MET A 71 -8.322 5.299 7.789 1.00 1.00 C ATOM 4 O MET A 71 -9.551 5.342 7.740 1.00 1.00 O ATOM 5 CB MET A 71 -6.579 3.665 6.812 1.00 1.00 C ATOM 6 CG MET A 71 -7.138 3.705 5.380 1.00 1.00 C ATOM 7 SD MET A 71 -5.909 3.297 4.105 1.00 1.00 S ATOM 8 CE MET A 71 -6.917 3.549 2.618 1.00 1.00 C ATOM 0 HA MET A 71 -7.003 4.032 8.859 1.00 1.00 H new ATOM 0 HB2 MET A 71 -5.770 4.392 6.885 1.00 1.00 H new ATOM 0 HB3 MET A 71 -6.141 2.682 6.982 1.00 1.00 H new ATOM 0 HG2 MET A 71 -7.972 3.007 5.305 1.00 1.00 H new ATOM 0 HG3 MET A 71 -7.537 4.700 5.183 1.00 1.00 H new ATOM 0 HE1 MET A 71 -6.317 3.341 1.732 1.00 1.00 H new ATOM 0 HE2 MET A 71 -7.774 2.876 2.641 1.00 1.00 H new ATOM 0 HE3 MET A 71 -7.266 4.581 2.586 1.00 1.00 H new ATOM 20 N SER A 72 -7.581 6.413 7.727 1.00 1.00 N ATOM 21 CA SER A 72 -8.120 7.792 7.699 1.00 1.00 C ATOM 22 C SER A 72 -8.842 8.209 6.401 1.00 1.00 C ATOM 23 O SER A 72 -9.571 9.205 6.402 1.00 1.00 O ATOM 24 CB SER A 72 -6.983 8.780 7.989 1.00 1.00 C ATOM 25 OG SER A 72 -5.912 8.595 7.069 1.00 1.00 O ATOM 0 H SER A 72 -6.562 6.386 7.694 1.00 1.00 H new ATOM 0 HA SER A 72 -8.893 7.812 8.467 1.00 1.00 H new ATOM 0 HB2 SER A 72 -7.356 9.802 7.921 1.00 1.00 H new ATOM 0 HB3 SER A 72 -6.623 8.639 9.008 1.00 1.00 H new ATOM 0 HG SER A 72 -5.196 9.234 7.267 1.00 1.00 H new ATOM 31 N THR A 73 -8.681 7.457 5.306 1.00 1.00 N ATOM 32 CA THR A 73 -9.268 7.733 3.977 1.00 1.00 C ATOM 33 C THR A 73 -9.899 6.482 3.341 1.00 1.00 C ATOM 34 O THR A 73 -9.677 5.358 3.797 1.00 1.00 O ATOM 35 CB THR A 73 -8.242 8.350 3.021 1.00 1.00 C ATOM 36 OG1 THR A 73 -7.229 7.419 2.691 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.571 9.615 3.563 1.00 1.00 C ATOM 0 H THR A 73 -8.118 6.606 5.315 1.00 1.00 H new ATOM 0 HA THR A 73 -10.065 8.457 4.145 1.00 1.00 H new ATOM 0 HB THR A 73 -8.817 8.628 2.138 1.00 1.00 H new ATOM 0 HG1 THR A 73 -6.588 7.837 2.079 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.858 9.992 2.829 1.00 1.00 H new ATOM 0 HG22 THR A 73 -8.329 10.374 3.756 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.047 9.381 4.490 1.00 1.00 H new ATOM 45 N VAL A 74 -10.704 6.672 2.286 1.00 1.00 N ATOM 46 CA VAL A 74 -11.435 5.606 1.561 1.00 1.00 C ATOM 47 C VAL A 74 -11.436 5.841 0.039 1.00 1.00 C ATOM 48 O VAL A 74 -11.327 6.992 -0.400 1.00 1.00 O ATOM 49 CB VAL A 74 -12.893 5.475 2.070 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.954 4.916 3.496 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.688 6.788 2.035 1.00 1.00 C ATOM 0 H VAL A 74 -10.874 7.599 1.896 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.905 4.675 1.763 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.356 4.780 1.370 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.994 4.841 3.813 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.495 3.928 3.519 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.416 5.582 4.171 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.697 6.612 2.407 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.194 7.529 2.663 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.738 7.156 1.010 1.00 1.00 H new ATOM 61 N PRO A 75 -11.585 4.785 -0.792 1.00 1.00 N ATOM 62 CA PRO A 75 -11.789 4.924 -2.237 1.00 1.00 C ATOM 63 C PRO A 75 -13.151 5.553 -2.589 1.00 1.00 C ATOM 64 O PRO A 75 -14.069 5.628 -1.770 1.00 1.00 O ATOM 65 CB PRO A 75 -11.625 3.511 -2.811 1.00 1.00 C ATOM 66 CG PRO A 75 -12.054 2.611 -1.655 1.00 1.00 C ATOM 67 CD PRO A 75 -11.568 3.371 -0.423 1.00 1.00 C ATOM 0 HA PRO A 75 -11.065 5.614 -2.672 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.249 3.360 -3.692 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.596 3.316 -3.112 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.134 2.465 -1.638 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.599 1.623 -1.724 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.216 3.183 0.433 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.565 3.054 -0.139 1.00 1.00 H new ATOM 75 N LYS A 76 -13.266 5.967 -3.857 1.00 1.00 N ATOM 76 CA LYS A 76 -14.456 6.589 -4.477 1.00 1.00 C ATOM 77 C LYS A 76 -14.986 5.787 -5.672 1.00 1.00 C ATOM 78 O LYS A 76 -16.174 5.847 -5.962 1.00 1.00 O ATOM 79 CB LYS A 76 -14.151 8.060 -4.816 1.00 1.00 C ATOM 80 CG LYS A 76 -15.375 8.855 -5.297 1.00 1.00 C ATOM 81 CD LYS A 76 -15.037 10.349 -5.423 1.00 1.00 C ATOM 82 CE LYS A 76 -16.179 11.111 -6.112 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.912 12.577 -6.180 1.00 1.00 N ATOM 0 H LYS A 76 -12.494 5.875 -4.518 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.273 6.574 -3.756 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.737 8.548 -3.933 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.382 8.093 -5.588 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.709 8.470 -6.260 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.200 8.721 -4.597 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.858 10.770 -4.434 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.116 10.471 -5.993 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -16.319 10.721 -7.120 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -17.109 10.937 -5.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.707 13.053 -6.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.804 12.955 -5.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.038 12.746 -6.718 1.00 1.00 H new ATOM 97 N TYR A 77 -14.154 4.971 -6.319 1.00 1.00 N ATOM 98 CA TYR A 77 -14.519 4.156 -7.483 1.00 1.00 C ATOM 99 C TYR A 77 -13.857 2.777 -7.399 1.00 1.00 C ATOM 100 O TYR A 77 -12.730 2.671 -6.910 1.00 1.00 O ATOM 101 CB TYR A 77 -14.061 4.863 -8.771 1.00 1.00 C ATOM 102 CG TYR A 77 -14.513 6.301 -8.944 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.772 7.340 -8.345 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.621 6.619 -9.754 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.144 8.683 -8.541 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.993 7.962 -9.953 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.257 9.001 -9.343 1.00 1.00 C ATOM 108 OH TYR A 77 -15.608 10.304 -9.517 1.00 1.00 O ATOM 0 H TYR A 77 -13.179 4.854 -6.042 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.602 4.029 -7.496 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.972 4.840 -8.805 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.419 4.287 -9.624 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.914 7.104 -7.732 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.187 5.829 -10.224 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.574 9.473 -8.075 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.844 8.198 -10.574 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.396 10.356 -10.097 1.00 1.00 H new ATOM 118 N ARG A 78 -14.518 1.739 -7.927 1.00 1.00 N ATOM 119 CA ARG A 78 -13.946 0.392 -8.063 1.00 1.00 C ATOM 120 C ARG A 78 -14.425 -0.304 -9.342 1.00 1.00 C ATOM 121 O ARG A 78 -15.616 -0.554 -9.513 1.00 1.00 O ATOM 122 CB ARG A 78 -14.249 -0.449 -6.810 1.00 1.00 C ATOM 123 CG ARG A 78 -13.405 -1.733 -6.813 1.00 1.00 C ATOM 124 CD ARG A 78 -13.475 -2.496 -5.487 1.00 1.00 C ATOM 125 NE ARG A 78 -12.353 -3.450 -5.385 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.187 -4.407 -4.491 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.065 -4.654 -3.560 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.113 -5.140 -4.522 1.00 1.00 N ATOM 0 H ARG A 78 -15.474 1.811 -8.275 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.864 0.493 -8.150 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.036 0.132 -5.913 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.309 -0.702 -6.781 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.745 -2.383 -7.619 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.367 -1.479 -7.026 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.441 -1.794 -4.654 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.423 -3.030 -5.416 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.620 -3.359 -6.088 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -13.918 -4.098 -3.503 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -12.899 -5.403 -2.888 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.403 -4.974 -5.235 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -10.981 -5.880 -3.833 1.00 1.00 H new ATOM 142 N ASP A 79 -13.483 -0.635 -10.217 1.00 1.00 N ATOM 143 CA ASP A 79 -13.696 -1.337 -11.484 1.00 1.00 C ATOM 144 C ASP A 79 -14.301 -2.743 -11.268 1.00 1.00 C ATOM 145 O ASP A 79 -13.640 -3.588 -10.655 1.00 1.00 O ATOM 146 CB ASP A 79 -12.341 -1.473 -12.190 1.00 1.00 C ATOM 147 CG ASP A 79 -12.422 -2.420 -13.394 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.266 -2.193 -14.293 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.677 -3.428 -13.399 1.00 1.00 O ATOM 0 H ASP A 79 -12.501 -0.412 -10.058 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.401 -0.764 -12.086 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.003 -0.491 -12.521 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.598 -1.844 -11.484 1.00 1.00 H new ATOM 154 N PRO A 80 -15.514 -3.045 -11.769 1.00 1.00 N ATOM 155 CA PRO A 80 -16.152 -4.346 -11.557 1.00 1.00 C ATOM 156 C PRO A 80 -15.507 -5.495 -12.357 1.00 1.00 C ATOM 157 O PRO A 80 -15.687 -6.663 -12.000 1.00 1.00 O ATOM 158 CB PRO A 80 -17.619 -4.145 -11.956 1.00 1.00 C ATOM 159 CG PRO A 80 -17.551 -3.034 -13.000 1.00 1.00 C ATOM 160 CD PRO A 80 -16.411 -2.154 -12.489 1.00 1.00 C ATOM 0 HA PRO A 80 -16.037 -4.654 -10.518 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.052 -5.057 -12.367 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.232 -3.857 -11.102 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.343 -3.427 -13.995 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.489 -2.483 -13.065 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.895 -1.664 -13.315 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.787 -1.367 -11.836 1.00 1.00 H new ATOM 168 N ALA A 81 -14.754 -5.194 -13.424 1.00 1.00 N ATOM 169 CA ALA A 81 -14.139 -6.197 -14.295 1.00 1.00 C ATOM 170 C ALA A 81 -12.909 -6.891 -13.667 1.00 1.00 C ATOM 171 O ALA A 81 -12.732 -8.103 -13.834 1.00 1.00 O ATOM 172 CB ALA A 81 -13.770 -5.515 -15.617 1.00 1.00 C ATOM 0 H ALA A 81 -14.554 -4.235 -13.707 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.862 -6.996 -14.458 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.309 -6.242 -16.285 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.670 -5.114 -16.083 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.068 -4.703 -15.424 1.00 1.00 H new ATOM 178 N THR A 82 -12.075 -6.143 -12.930 1.00 1.00 N ATOM 179 CA THR A 82 -10.785 -6.612 -12.378 1.00 1.00 C ATOM 180 C THR A 82 -10.507 -6.201 -10.921 1.00 1.00 C ATOM 181 O THR A 82 -9.574 -6.724 -10.309 1.00 1.00 O ATOM 182 CB THR A 82 -9.600 -6.186 -13.248 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.405 -4.788 -13.292 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.732 -6.709 -14.671 1.00 1.00 C ATOM 0 H THR A 82 -12.279 -5.172 -12.693 1.00 1.00 H new ATOM 0 HA THR A 82 -10.889 -7.697 -12.384 1.00 1.00 H new ATOM 0 HB THR A 82 -8.728 -6.630 -12.768 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.233 -4.334 -13.030 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.872 -6.386 -15.258 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.773 -7.798 -14.656 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.645 -6.318 -15.119 1.00 1.00 H new ATOM 192 N GLY A 83 -11.306 -5.299 -10.336 1.00 1.00 N ATOM 193 CA GLY A 83 -11.246 -4.932 -8.909 1.00 1.00 C ATOM 194 C GLY A 83 -10.391 -3.703 -8.571 1.00 1.00 C ATOM 195 O GLY A 83 -10.277 -3.369 -7.389 1.00 1.00 O ATOM 0 H GLY A 83 -12.028 -4.792 -10.849 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.262 -4.753 -8.556 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.860 -5.784 -8.350 1.00 1.00 H new ATOM 199 N LYS A 84 -9.794 -3.034 -9.570 1.00 1.00 N ATOM 200 CA LYS A 84 -8.976 -1.807 -9.418 1.00 1.00 C ATOM 201 C LYS A 84 -9.757 -0.671 -8.753 1.00 1.00 C ATOM 202 O LYS A 84 -10.959 -0.559 -8.955 1.00 1.00 O ATOM 203 CB LYS A 84 -8.455 -1.354 -10.789 1.00 1.00 C ATOM 204 CG LYS A 84 -7.503 -2.391 -11.390 1.00 1.00 C ATOM 205 CD LYS A 84 -6.838 -1.843 -12.664 1.00 1.00 C ATOM 206 CE LYS A 84 -6.028 -2.918 -13.403 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.888 -3.777 -14.267 1.00 1.00 N ATOM 0 H LYS A 84 -9.866 -3.338 -10.541 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.137 -2.050 -8.766 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.295 -1.193 -11.465 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.940 -0.399 -10.688 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.738 -2.657 -10.660 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.051 -3.304 -11.624 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.604 -1.446 -13.330 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.182 -1.013 -12.401 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.265 -2.438 -14.016 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.508 -3.542 -12.676 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.367 -4.638 -14.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -7.750 -4.038 -13.748 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -7.147 -3.254 -15.128 1.00 1.00 H new ATOM 221 N THR A 85 -9.083 0.202 -8.008 1.00 1.00 N ATOM 222 CA THR A 85 -9.703 1.305 -7.234 1.00 1.00 C ATOM 223 C THR A 85 -9.109 2.685 -7.546 1.00 1.00 C ATOM 224 O THR A 85 -7.959 2.806 -7.973 1.00 1.00 O ATOM 225 CB THR A 85 -9.596 1.060 -5.715 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.267 0.739 -5.349 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.509 -0.070 -5.242 1.00 1.00 C ATOM 0 H THR A 85 -8.068 0.172 -7.915 1.00 1.00 H new ATOM 0 HA THR A 85 -10.748 1.309 -7.544 1.00 1.00 H new ATOM 0 HB THR A 85 -9.909 1.988 -5.236 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.221 0.589 -4.382 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.396 -0.203 -4.166 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.545 0.180 -5.470 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.238 -0.994 -5.752 1.00 1.00 H new ATOM 235 N TRP A 86 -9.903 3.738 -7.306 1.00 1.00 N ATOM 236 CA TRP A 86 -9.480 5.149 -7.346 1.00 1.00 C ATOM 237 C TRP A 86 -10.276 5.981 -6.319 1.00 1.00 C ATOM 238 O TRP A 86 -11.310 5.519 -5.831 1.00 1.00 O ATOM 239 CB TRP A 86 -9.600 5.683 -8.786 1.00 1.00 C ATOM 240 CG TRP A 86 -9.042 7.062 -8.996 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.773 7.449 -8.734 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.736 8.268 -9.439 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.650 8.811 -8.946 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.833 9.368 -9.372 1.00 1.00 C ATOM 245 CE3 TRP A 86 -11.054 8.552 -9.842 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.230 10.683 -9.648 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.472 9.867 -10.113 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.570 10.935 -9.991 1.00 1.00 C ATOM 0 H TRP A 86 -10.890 3.630 -7.071 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.432 5.234 -7.058 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -9.089 4.993 -9.458 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.652 5.685 -9.071 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.977 6.795 -8.409 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.788 9.337 -8.804 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.760 7.742 -9.945 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.516 11.492 -9.598 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.491 10.056 -10.416 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.904 11.948 -10.160 1.00 1.00 H new ATOM 259 N SER A 87 -9.842 7.203 -5.991 1.00 1.00 N ATOM 260 CA SER A 87 -10.383 7.988 -4.853 1.00 1.00 C ATOM 261 C SER A 87 -10.663 9.481 -5.098 1.00 1.00 C ATOM 262 O SER A 87 -11.036 10.185 -4.158 1.00 1.00 O ATOM 263 CB SER A 87 -9.394 7.848 -3.685 1.00 1.00 C ATOM 264 OG SER A 87 -8.138 8.407 -4.051 1.00 1.00 O ATOM 0 H SER A 87 -9.103 7.685 -6.503 1.00 1.00 H new ATOM 0 HA SER A 87 -11.370 7.569 -4.655 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.785 8.354 -2.802 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.273 6.797 -3.422 1.00 1.00 H new ATOM 0 HG SER A 87 -7.510 8.318 -3.304 1.00 1.00 H new ATOM 270 N GLY A 88 -10.520 9.985 -6.331 1.00 1.00 N ATOM 271 CA GLY A 88 -10.755 11.406 -6.646 1.00 1.00 C ATOM 272 C GLY A 88 -9.496 12.292 -6.638 1.00 1.00 C ATOM 273 O GLY A 88 -9.614 13.510 -6.792 1.00 1.00 O ATOM 0 H GLY A 88 -10.240 9.425 -7.136 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -11.221 11.472 -7.629 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -11.469 11.809 -5.927 1.00 1.00 H new ATOM 277 N ARG A 89 -8.306 11.702 -6.435 1.00 1.00 N ATOM 278 CA ARG A 89 -7.009 12.398 -6.286 1.00 1.00 C ATOM 279 C ARG A 89 -5.889 11.683 -7.062 1.00 1.00 C ATOM 280 O ARG A 89 -5.969 10.479 -7.306 1.00 1.00 O ATOM 281 CB ARG A 89 -6.719 12.505 -4.773 1.00 1.00 C ATOM 282 CG ARG A 89 -5.507 13.384 -4.415 1.00 1.00 C ATOM 283 CD ARG A 89 -5.368 13.585 -2.897 1.00 1.00 C ATOM 284 NE ARG A 89 -6.442 14.439 -2.346 1.00 1.00 N ATOM 285 CZ ARG A 89 -6.625 14.754 -1.074 1.00 1.00 C ATOM 286 NH1 ARG A 89 -5.844 14.309 -0.131 1.00 1.00 N ATOM 287 NH2 ARG A 89 -7.609 15.530 -0.720 1.00 1.00 N ATOM 0 H ARG A 89 -8.214 10.688 -6.367 1.00 1.00 H new ATOM 0 HA ARG A 89 -7.054 13.397 -6.719 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -7.602 12.905 -4.274 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -6.555 11.503 -4.376 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -4.599 12.924 -4.804 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -5.607 14.354 -4.901 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.387 12.615 -2.401 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.400 14.036 -2.679 1.00 1.00 H new ATOM 0 HE ARG A 89 -7.109 14.824 -3.014 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -5.062 13.697 -0.363 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -6.015 14.573 0.839 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -8.246 15.900 -1.426 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -7.743 15.768 0.263 1.00 1.00 H new ATOM 301 N GLY A 90 -4.833 12.417 -7.431 1.00 1.00 N ATOM 302 CA GLY A 90 -3.674 11.881 -8.164 1.00 1.00 C ATOM 303 C GLY A 90 -3.977 11.532 -9.630 1.00 1.00 C ATOM 304 O GLY A 90 -5.014 11.913 -10.181 1.00 1.00 O ATOM 0 H GLY A 90 -4.756 13.414 -7.227 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.866 12.612 -8.133 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.314 10.987 -7.654 1.00 1.00 H new ATOM 308 N ARG A 91 -3.050 10.810 -10.274 1.00 1.00 N ATOM 309 CA ARG A 91 -3.171 10.323 -11.665 1.00 1.00 C ATOM 310 C ARG A 91 -4.328 9.319 -11.812 1.00 1.00 C ATOM 311 O ARG A 91 -4.210 8.156 -11.423 1.00 1.00 O ATOM 312 CB ARG A 91 -1.848 9.732 -12.163 1.00 1.00 C ATOM 313 CG ARG A 91 -0.697 10.757 -12.188 1.00 1.00 C ATOM 314 CD ARG A 91 0.605 10.156 -12.734 1.00 1.00 C ATOM 315 NE ARG A 91 0.514 9.841 -14.176 1.00 1.00 N ATOM 316 CZ ARG A 91 1.410 9.189 -14.898 1.00 1.00 C ATOM 317 NH1 ARG A 91 2.521 8.735 -14.388 1.00 1.00 N ATOM 318 NH2 ARG A 91 1.206 8.979 -16.169 1.00 1.00 N ATOM 0 H ARG A 91 -2.170 10.539 -9.835 1.00 1.00 H new ATOM 0 HA ARG A 91 -3.405 11.181 -12.295 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -1.567 8.896 -11.523 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -1.991 9.331 -13.167 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -0.986 11.610 -12.802 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -0.526 11.133 -11.179 1.00 1.00 H new ATOM 0 HD2 ARG A 91 1.424 10.856 -12.568 1.00 1.00 H new ATOM 0 HD3 ARG A 91 0.844 9.248 -12.180 1.00 1.00 H new ATOM 0 HE ARG A 91 -0.324 10.159 -14.663 1.00 1.00 H new ATOM 0 HH11 ARG A 91 2.724 8.878 -13.399 1.00 1.00 H new ATOM 0 HH12 ARG A 91 3.187 8.237 -14.978 1.00 1.00 H new ATOM 0 HH21 ARG A 91 0.352 9.318 -16.611 1.00 1.00 H new ATOM 0 HH22 ARG A 91 1.901 8.476 -16.721 1.00 1.00 H new ATOM 332 N GLN A 92 -5.450 9.780 -12.368 1.00 1.00 N ATOM 333 CA GLN A 92 -6.652 8.974 -12.625 1.00 1.00 C ATOM 334 C GLN A 92 -6.359 7.801 -13.597 1.00 1.00 C ATOM 335 O GLN A 92 -5.705 8.026 -14.623 1.00 1.00 O ATOM 336 CB GLN A 92 -7.731 9.917 -13.183 1.00 1.00 C ATOM 337 CG GLN A 92 -9.094 9.239 -13.338 1.00 1.00 C ATOM 338 CD GLN A 92 -10.122 10.185 -13.953 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.152 10.418 -15.155 1.00 1.00 O ATOM 340 NE2 GLN A 92 -11.005 10.760 -13.164 1.00 1.00 N ATOM 0 H GLN A 92 -5.554 10.751 -12.661 1.00 1.00 H new ATOM 0 HA GLN A 92 -6.998 8.514 -11.700 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -7.832 10.777 -12.521 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -7.408 10.297 -14.152 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.992 8.353 -13.965 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -9.446 8.901 -12.364 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.990 10.574 -12.161 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.704 11.392 -13.555 1.00 1.00 H new ATOM 349 N PRO A 93 -6.833 6.566 -13.324 1.00 1.00 N ATOM 350 CA PRO A 93 -6.589 5.407 -14.187 1.00 1.00 C ATOM 351 C PRO A 93 -7.464 5.398 -15.456 1.00 1.00 C ATOM 352 O PRO A 93 -8.499 6.063 -15.528 1.00 1.00 O ATOM 353 CB PRO A 93 -6.872 4.196 -13.296 1.00 1.00 C ATOM 354 CG PRO A 93 -7.964 4.701 -12.354 1.00 1.00 C ATOM 355 CD PRO A 93 -7.568 6.159 -12.128 1.00 1.00 C ATOM 0 HA PRO A 93 -5.570 5.414 -14.573 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.208 3.338 -13.878 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -5.983 3.882 -12.749 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -8.955 4.615 -12.800 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -7.985 4.138 -11.421 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -8.449 6.784 -11.979 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -6.950 6.262 -11.236 1.00 1.00 H new ATOM 363 N ALA A 94 -7.071 4.603 -16.459 1.00 1.00 N ATOM 364 CA ALA A 94 -7.703 4.591 -17.787 1.00 1.00 C ATOM 365 C ALA A 94 -9.185 4.159 -17.788 1.00 1.00 C ATOM 366 O ALA A 94 -9.993 4.734 -18.520 1.00 1.00 O ATOM 367 CB ALA A 94 -6.863 3.685 -18.701 1.00 1.00 C ATOM 0 H ALA A 94 -6.298 3.943 -16.372 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.722 5.617 -18.154 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.309 3.657 -19.695 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.848 4.078 -18.770 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.835 2.677 -18.288 1.00 1.00 H new ATOM 373 N TRP A 95 -9.567 3.178 -16.956 1.00 1.00 N ATOM 374 CA TRP A 95 -10.950 2.663 -16.865 1.00 1.00 C ATOM 375 C TRP A 95 -11.969 3.716 -16.397 1.00 1.00 C ATOM 376 O TRP A 95 -13.149 3.622 -16.739 1.00 1.00 O ATOM 377 CB TRP A 95 -11.005 1.421 -15.961 1.00 1.00 C ATOM 378 CG TRP A 95 -10.409 1.552 -14.594 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.125 1.277 -14.277 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.074 1.900 -13.337 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.930 1.476 -12.925 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.096 1.853 -12.299 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.402 2.209 -12.953 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.398 2.130 -10.963 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.719 2.468 -11.606 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.721 2.439 -10.617 1.00 1.00 C ATOM 0 H TRP A 95 -8.921 2.712 -16.319 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.240 2.388 -17.879 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.049 1.129 -15.849 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.498 0.604 -16.475 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.367 0.951 -14.974 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.035 1.358 -12.450 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.180 2.246 -13.702 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.625 2.106 -10.209 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.739 2.691 -11.330 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.973 2.655 -9.589 1.00 1.00 H new ATOM 397 N LEU A 96 -11.517 4.750 -15.675 1.00 1.00 N ATOM 398 CA LEU A 96 -12.340 5.885 -15.245 1.00 1.00 C ATOM 399 C LEU A 96 -12.861 6.731 -16.427 1.00 1.00 C ATOM 400 O LEU A 96 -13.933 7.330 -16.343 1.00 1.00 O ATOM 401 CB LEU A 96 -11.499 6.747 -14.274 1.00 1.00 C ATOM 402 CG LEU A 96 -12.171 7.156 -12.955 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.459 7.955 -13.148 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.411 5.936 -12.065 1.00 1.00 C ATOM 0 H LEU A 96 -10.547 4.821 -15.367 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.230 5.501 -14.745 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -10.587 6.199 -14.036 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.198 7.654 -14.798 1.00 1.00 H new ATOM 0 HG LEU A 96 -11.473 7.828 -12.455 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.879 8.210 -12.175 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -13.241 8.870 -13.699 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -14.178 7.357 -13.708 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -12.888 6.251 -11.137 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -13.058 5.229 -12.584 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -11.458 5.457 -11.839 1.00 1.00 H new ATOM 416 N GLY A 97 -12.125 6.764 -17.544 1.00 1.00 N ATOM 417 CA GLY A 97 -12.347 7.650 -18.693 1.00 1.00 C ATOM 418 C GLY A 97 -13.443 7.201 -19.674 1.00 1.00 C ATOM 419 O GLY A 97 -13.209 7.202 -20.884 1.00 1.00 O ATOM 0 H GLY A 97 -11.324 6.147 -17.678 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.602 8.642 -18.320 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.410 7.746 -19.242 1.00 1.00 H new ATOM 423 N ASN A 98 -14.618 6.800 -19.174 1.00 1.00 N ATOM 424 CA ASN A 98 -15.763 6.384 -19.998 1.00 1.00 C ATOM 425 C ASN A 98 -17.119 6.844 -19.419 1.00 1.00 C ATOM 426 O ASN A 98 -17.824 7.622 -20.064 1.00 1.00 O ATOM 427 CB ASN A 98 -15.699 4.855 -20.181 1.00 1.00 C ATOM 428 CG ASN A 98 -16.821 4.321 -21.065 1.00 1.00 C ATOM 429 OD1 ASN A 98 -17.156 4.885 -22.099 1.00 1.00 O ATOM 430 ND2 ASN A 98 -17.440 3.221 -20.694 1.00 1.00 N ATOM 0 H ASN A 98 -14.804 6.754 -18.172 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.694 6.874 -20.969 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -14.738 4.585 -20.618 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -15.751 4.374 -19.204 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -18.194 2.842 -21.267 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -17.165 2.747 -19.834 1.00 1.00 H new ATOM 437 N ASP A 99 -17.470 6.402 -18.205 1.00 1.00 N ATOM 438 CA ASP A 99 -18.721 6.766 -17.520 1.00 1.00 C ATOM 439 C ASP A 99 -18.562 6.644 -15.989 1.00 1.00 C ATOM 440 O ASP A 99 -18.949 5.622 -15.415 1.00 1.00 O ATOM 441 CB ASP A 99 -19.880 5.902 -18.054 1.00 1.00 C ATOM 442 CG ASP A 99 -21.247 6.288 -17.451 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.395 7.404 -16.895 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.200 5.480 -17.569 1.00 1.00 O ATOM 0 H ASP A 99 -16.884 5.770 -17.660 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.957 7.809 -17.731 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -19.927 5.998 -19.139 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.675 4.854 -17.835 1.00 1.00 H new ATOM 449 N PRO A 100 -17.938 7.639 -15.318 1.00 1.00 N ATOM 450 CA PRO A 100 -17.542 7.568 -13.907 1.00 1.00 C ATOM 451 C PRO A 100 -18.592 7.022 -12.925 1.00 1.00 C ATOM 452 O PRO A 100 -18.258 6.256 -12.020 1.00 1.00 O ATOM 453 CB PRO A 100 -17.099 8.984 -13.536 1.00 1.00 C ATOM 454 CG PRO A 100 -16.571 9.544 -14.854 1.00 1.00 C ATOM 455 CD PRO A 100 -17.471 8.892 -15.904 1.00 1.00 C ATOM 0 HA PRO A 100 -16.749 6.827 -13.811 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -17.929 9.577 -13.151 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.328 8.975 -12.765 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.641 10.631 -14.885 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.523 9.287 -15.008 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.310 9.541 -16.155 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.922 8.709 -16.828 1.00 1.00 H new ATOM 463 N ALA A 101 -19.867 7.384 -13.100 1.00 1.00 N ATOM 464 CA ALA A 101 -20.963 6.966 -12.226 1.00 1.00 C ATOM 465 C ALA A 101 -21.270 5.451 -12.256 1.00 1.00 C ATOM 466 O ALA A 101 -21.846 4.933 -11.296 1.00 1.00 O ATOM 467 CB ALA A 101 -22.206 7.783 -12.598 1.00 1.00 C ATOM 0 H ALA A 101 -20.169 7.986 -13.866 1.00 1.00 H new ATOM 0 HA ALA A 101 -20.652 7.159 -11.199 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.039 7.489 -11.959 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -21.999 8.844 -12.459 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.465 7.597 -13.640 1.00 1.00 H new ATOM 473 N ALA A 102 -20.875 4.728 -13.314 1.00 1.00 N ATOM 474 CA ALA A 102 -21.148 3.296 -13.483 1.00 1.00 C ATOM 475 C ALA A 102 -20.426 2.398 -12.453 1.00 1.00 C ATOM 476 O ALA A 102 -20.914 1.313 -12.124 1.00 1.00 O ATOM 477 CB ALA A 102 -20.754 2.898 -14.908 1.00 1.00 C ATOM 0 H ALA A 102 -20.348 5.130 -14.089 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.212 3.138 -13.309 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.949 1.836 -15.056 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.339 3.477 -15.622 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.693 3.097 -15.061 1.00 1.00 H new ATOM 483 N PHE A 103 -19.281 2.857 -11.936 1.00 1.00 N ATOM 484 CA PHE A 103 -18.406 2.120 -11.010 1.00 1.00 C ATOM 485 C PHE A 103 -17.976 2.969 -9.787 1.00 1.00 C ATOM 486 O PHE A 103 -17.074 2.587 -9.038 1.00 1.00 O ATOM 487 CB PHE A 103 -17.235 1.535 -11.824 1.00 1.00 C ATOM 488 CG PHE A 103 -16.646 2.480 -12.853 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.043 3.674 -12.427 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.779 2.218 -14.229 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.599 4.610 -13.365 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.321 3.155 -15.172 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.738 4.358 -14.739 1.00 1.00 C ATOM 0 H PHE A 103 -18.923 3.786 -12.158 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.953 1.294 -10.556 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.447 1.232 -11.135 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.578 0.634 -12.332 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.922 3.870 -11.372 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.233 1.296 -14.561 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.147 5.532 -13.031 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.417 2.950 -16.228 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.398 5.086 -15.461 1.00 1.00 H new ATOM 503 N LEU A 104 -18.611 4.131 -9.570 1.00 1.00 N ATOM 504 CA LEU A 104 -18.474 4.936 -8.346 1.00 1.00 C ATOM 505 C LEU A 104 -19.075 4.145 -7.169 1.00 1.00 C ATOM 506 O LEU A 104 -20.183 3.613 -7.273 1.00 1.00 O ATOM 507 CB LEU A 104 -19.173 6.297 -8.570 1.00 1.00 C ATOM 508 CG LEU A 104 -18.643 7.479 -7.731 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.186 8.788 -8.310 1.00 1.00 C ATOM 510 CD2 LEU A 104 -19.040 7.449 -6.257 1.00 1.00 C ATOM 0 H LEU A 104 -19.246 4.545 -10.253 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.429 5.138 -8.109 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.085 6.558 -9.625 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.236 6.176 -8.359 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.557 7.400 -7.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.815 9.627 -7.722 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.854 8.894 -9.343 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.275 8.776 -8.278 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.622 8.318 -5.750 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -20.127 7.467 -6.172 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.655 6.540 -5.795 1.00 1.00 H new ATOM 522 N ILE A 105 -18.353 4.045 -6.055 1.00 1.00 N ATOM 523 CA ILE A 105 -18.808 3.371 -4.831 1.00 1.00 C ATOM 524 C ILE A 105 -19.991 4.157 -4.237 1.00 1.00 C ATOM 525 O ILE A 105 -19.828 5.282 -3.763 1.00 1.00 O ATOM 526 CB ILE A 105 -17.639 3.180 -3.841 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.507 2.336 -4.477 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.188 2.474 -2.590 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.219 2.394 -3.653 1.00 1.00 C ATOM 0 H ILE A 105 -17.415 4.437 -5.972 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.163 2.366 -5.062 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.217 4.150 -3.578 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.834 1.300 -4.567 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.309 2.697 -5.486 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.381 2.326 -1.872 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.968 3.088 -2.138 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.605 1.507 -2.871 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.451 1.788 -4.135 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.877 3.427 -3.585 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.410 2.008 -2.652 1.00 1.00 H new ATOM 541 N GLN A 106 -21.187 3.565 -4.298 1.00 1.00 N ATOM 542 CA GLN A 106 -22.473 4.213 -3.989 1.00 1.00 C ATOM 543 C GLN A 106 -23.426 3.258 -3.232 1.00 1.00 C ATOM 544 O GLN A 106 -23.184 2.050 -3.254 1.00 1.00 O ATOM 545 CB GLN A 106 -23.061 4.752 -5.315 1.00 1.00 C ATOM 546 CG GLN A 106 -23.488 3.664 -6.321 1.00 1.00 C ATOM 547 CD GLN A 106 -23.672 4.227 -7.732 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.745 4.662 -8.129 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.632 4.234 -8.537 1.00 1.00 N ATOM 0 H GLN A 106 -21.295 2.589 -4.573 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.328 5.051 -3.307 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.925 5.375 -5.086 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.321 5.396 -5.790 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.737 2.874 -6.341 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -24.421 3.209 -5.988 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.734 3.873 -8.214 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.723 4.600 -9.485 1.00 1.00 H new ATOM 558 N PRO A 107 -24.514 3.754 -2.594 1.00 1.00 N ATOM 559 CA PRO A 107 -25.443 2.955 -1.769 1.00 1.00 C ATOM 560 C PRO A 107 -26.095 1.710 -2.402 1.00 1.00 C ATOM 561 O PRO A 107 -26.739 0.926 -1.700 1.00 1.00 O ATOM 562 CB PRO A 107 -26.514 3.934 -1.277 1.00 1.00 C ATOM 563 CG PRO A 107 -25.780 5.268 -1.249 1.00 1.00 C ATOM 564 CD PRO A 107 -24.855 5.170 -2.457 1.00 1.00 C ATOM 0 HA PRO A 107 -24.843 2.502 -0.980 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -27.373 3.961 -1.947 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -26.888 3.659 -0.291 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.467 6.110 -1.333 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -25.222 5.403 -0.322 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -25.348 5.541 -3.356 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.959 5.774 -2.312 1.00 1.00 H new ATOM 572 N ASP A 108 -25.938 1.512 -3.713 1.00 1.00 N ATOM 573 CA ASP A 108 -26.297 0.287 -4.430 1.00 1.00 C ATOM 574 C ASP A 108 -25.589 -0.971 -3.873 1.00 1.00 C ATOM 575 O ASP A 108 -26.101 -2.089 -3.996 1.00 1.00 O ATOM 576 CB ASP A 108 -25.985 0.474 -5.920 1.00 1.00 C ATOM 577 CG ASP A 108 -26.474 -0.714 -6.770 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.709 -0.900 -6.900 1.00 1.00 O ATOM 579 OD2 ASP A 108 -25.625 -1.450 -7.331 1.00 1.00 O ATOM 0 H ASP A 108 -25.543 2.226 -4.326 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.364 0.116 -4.287 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -26.455 1.391 -6.276 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -24.910 0.595 -6.052 1.00 1.00 H new ATOM 584 N LEU A 109 -24.439 -0.776 -3.215 1.00 1.00 N ATOM 585 CA LEU A 109 -23.620 -1.773 -2.536 1.00 1.00 C ATOM 586 C LEU A 109 -23.362 -1.373 -1.061 1.00 1.00 C ATOM 587 O LEU A 109 -23.470 -0.189 -0.728 1.00 1.00 O ATOM 588 CB LEU A 109 -22.354 -1.978 -3.398 1.00 1.00 C ATOM 589 CG LEU A 109 -21.209 -0.956 -3.221 1.00 1.00 C ATOM 590 CD1 LEU A 109 -20.173 -1.426 -2.196 1.00 1.00 C ATOM 591 CD2 LEU A 109 -20.470 -0.762 -4.548 1.00 1.00 C ATOM 0 H LEU A 109 -24.031 0.156 -3.141 1.00 1.00 H new ATOM 0 HA LEU A 109 -24.124 -2.736 -2.451 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -21.957 -2.971 -3.186 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -22.654 -1.972 -4.446 1.00 1.00 H new ATOM 0 HG LEU A 109 -21.669 -0.029 -2.878 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -19.387 -0.677 -2.104 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -20.656 -1.566 -1.229 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -19.738 -2.370 -2.525 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -19.665 -0.040 -4.414 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -20.053 -1.714 -4.875 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -21.166 -0.393 -5.302 1.00 1.00 H new ATOM 603 N PRO A 110 -23.011 -2.317 -0.164 1.00 1.00 N ATOM 604 CA PRO A 110 -22.831 -2.075 1.274 1.00 1.00 C ATOM 605 C PRO A 110 -21.512 -1.353 1.610 1.00 1.00 C ATOM 606 O PRO A 110 -20.593 -1.889 2.233 1.00 1.00 O ATOM 607 CB PRO A 110 -22.991 -3.452 1.932 1.00 1.00 C ATOM 608 CG PRO A 110 -22.443 -4.400 0.868 1.00 1.00 C ATOM 609 CD PRO A 110 -22.899 -3.747 -0.438 1.00 1.00 C ATOM 0 HA PRO A 110 -23.571 -1.377 1.664 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -22.431 -3.523 2.864 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -24.033 -3.669 2.169 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -21.357 -4.483 0.921 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -22.845 -5.407 0.978 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -22.182 -3.935 -1.237 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -23.855 -4.156 -0.764 1.00 1.00 H new ATOM 617 N ALA A 111 -21.431 -0.102 1.166 1.00 1.00 N ATOM 618 CA ALA A 111 -20.302 0.825 1.294 1.00 1.00 C ATOM 619 C ALA A 111 -20.178 1.431 2.717 1.00 1.00 C ATOM 620 O ALA A 111 -20.149 2.654 2.879 1.00 1.00 O ATOM 621 CB ALA A 111 -20.454 1.887 0.193 1.00 1.00 C ATOM 0 H ALA A 111 -22.211 0.327 0.668 1.00 1.00 H new ATOM 0 HA ALA A 111 -19.362 0.290 1.159 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -19.630 2.597 0.256 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -20.442 1.403 -0.784 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -21.398 2.415 0.325 1.00 1.00 H new ATOM 627 N ILE A 112 -20.147 0.568 3.748 1.00 1.00 N ATOM 628 CA ILE A 112 -20.200 0.885 5.191 1.00 1.00 C ATOM 629 C ILE A 112 -21.118 2.082 5.529 1.00 1.00 C ATOM 630 O ILE A 112 -20.722 3.118 6.068 1.00 1.00 O ATOM 631 CB ILE A 112 -18.771 0.883 5.793 1.00 1.00 C ATOM 632 CG1 ILE A 112 -18.726 0.950 7.336 1.00 1.00 C ATOM 633 CG2 ILE A 112 -17.838 1.963 5.216 1.00 1.00 C ATOM 634 CD1 ILE A 112 -19.502 -0.170 8.037 1.00 1.00 C ATOM 0 H ILE A 112 -20.080 -0.437 3.587 1.00 1.00 H new ATOM 0 HA ILE A 112 -20.720 0.086 5.719 1.00 1.00 H new ATOM 0 HB ILE A 112 -18.396 -0.093 5.485 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -17.686 0.914 7.660 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -19.127 1.911 7.658 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -16.860 1.891 5.692 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -17.731 1.815 4.141 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -18.262 2.949 5.406 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -19.419 -0.049 9.117 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -20.551 -0.123 7.746 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -19.088 -1.136 7.747 1.00 1.00 H new ATOM 646 N LEU A 113 -22.386 1.911 5.135 1.00 1.00 N ATOM 647 CA LEU A 113 -23.422 2.958 5.134 1.00 1.00 C ATOM 648 C LEU A 113 -23.921 3.360 6.539 1.00 1.00 C ATOM 649 O LEU A 113 -24.510 4.436 6.689 1.00 1.00 O ATOM 650 CB LEU A 113 -24.608 2.491 4.261 1.00 1.00 C ATOM 651 CG LEU A 113 -24.275 2.211 2.780 1.00 1.00 C ATOM 652 CD1 LEU A 113 -25.512 1.663 2.069 1.00 1.00 C ATOM 653 CD2 LEU A 113 -23.799 3.460 2.036 1.00 1.00 C ATOM 0 H LEU A 113 -22.733 1.013 4.797 1.00 1.00 H new ATOM 0 HA LEU A 113 -22.960 3.855 4.722 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -25.024 1.584 4.699 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -25.388 3.251 4.302 1.00 1.00 H new ATOM 0 HG LEU A 113 -23.463 1.484 2.771 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -25.274 1.466 1.024 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -25.828 0.737 2.550 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -26.318 2.394 2.126 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -23.579 3.204 0.999 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -24.580 4.220 2.065 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -22.898 3.847 2.513 1.00 1.00 H new ATOM 665 N GLU A 114 -23.688 2.524 7.561 1.00 1.00 N ATOM 666 CA GLU A 114 -24.088 2.735 8.972 1.00 1.00 C ATOM 667 C GLU A 114 -23.096 2.097 9.967 1.00 1.00 C ATOM 668 O GLU A 114 -22.840 0.873 9.876 1.00 1.00 O ATOM 669 CB GLU A 114 -25.521 2.224 9.185 1.00 1.00 C ATOM 670 CG GLU A 114 -26.043 2.457 10.610 1.00 1.00 C ATOM 671 CD GLU A 114 -27.523 2.034 10.740 1.00 1.00 C ATOM 672 OE1 GLU A 114 -27.804 0.841 11.027 1.00 1.00 O ATOM 673 OE2 GLU A 114 -28.429 2.890 10.569 1.00 1.00 O ATOM 0 H GLU A 114 -23.194 1.642 7.428 1.00 1.00 H new ATOM 0 HA GLU A 114 -24.064 3.806 9.175 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -26.185 2.719 8.477 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -25.556 1.158 8.962 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -25.437 1.892 11.319 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -25.939 3.510 10.870 1.00 1.00 H new TER 680 GLU A 114