USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=6 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 Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.023 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 130:sc= 0 USER MOD Single : A 82 THR OG1 : rot -47:sc= 1.27 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= -0.1 USER MOD Single : A 92 GLN : amide:sc= -0.0759 X(o=-0.076,f=-0.076) USER MOD Single : A 98 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0028) USER MOD Single : A 106 GLN : amide:sc= 1.45 K(o=1.5,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -7.348 8.779 12.703 1.00 1.00 N ATOM 2 CA MET A 71 -7.882 9.186 11.364 1.00 1.00 C ATOM 3 C MET A 71 -7.801 8.021 10.366 1.00 1.00 C ATOM 4 O MET A 71 -6.893 7.194 10.446 1.00 1.00 O ATOM 5 CB MET A 71 -7.157 10.430 10.785 1.00 1.00 C ATOM 6 CG MET A 71 -7.403 11.731 11.572 1.00 1.00 C ATOM 7 SD MET A 71 -9.136 12.255 11.737 1.00 1.00 S ATOM 8 CE MET A 71 -9.489 12.817 10.044 1.00 1.00 C ATOM 0 HA MET A 71 -8.926 9.458 11.518 1.00 1.00 H new ATOM 0 HB2 MET A 71 -6.085 10.232 10.759 1.00 1.00 H new ATOM 0 HB3 MET A 71 -7.479 10.576 9.754 1.00 1.00 H new ATOM 0 HG2 MET A 71 -6.985 11.611 12.571 1.00 1.00 H new ATOM 0 HG3 MET A 71 -6.847 12.534 11.088 1.00 1.00 H new ATOM 0 HE1 MET A 71 -10.519 13.170 9.985 1.00 1.00 H new ATOM 0 HE2 MET A 71 -8.811 13.630 9.782 1.00 1.00 H new ATOM 0 HE3 MET A 71 -9.349 11.989 9.349 1.00 1.00 H new ATOM 20 N SER A 72 -8.743 7.950 9.418 1.00 1.00 N ATOM 21 CA SER A 72 -8.793 6.938 8.344 1.00 1.00 C ATOM 22 C SER A 72 -9.482 7.482 7.072 1.00 1.00 C ATOM 23 O SER A 72 -10.109 8.547 7.105 1.00 1.00 O ATOM 24 CB SER A 72 -9.525 5.689 8.857 1.00 1.00 C ATOM 25 OG SER A 72 -9.325 4.587 7.983 1.00 1.00 O ATOM 0 H SER A 72 -9.517 8.613 9.371 1.00 1.00 H new ATOM 0 HA SER A 72 -7.770 6.680 8.070 1.00 1.00 H new ATOM 0 HB2 SER A 72 -9.166 5.436 9.855 1.00 1.00 H new ATOM 0 HB3 SER A 72 -10.591 5.899 8.946 1.00 1.00 H new ATOM 0 HG SER A 72 -9.799 3.803 8.331 1.00 1.00 H new ATOM 31 N THR A 73 -9.359 6.765 5.950 1.00 1.00 N ATOM 32 CA THR A 73 -9.949 7.111 4.641 1.00 1.00 C ATOM 33 C THR A 73 -10.339 5.856 3.832 1.00 1.00 C ATOM 34 O THR A 73 -9.922 4.743 4.166 1.00 1.00 O ATOM 35 CB THR A 73 -9.025 8.052 3.869 1.00 1.00 C ATOM 36 OG1 THR A 73 -9.647 8.514 2.689 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.665 7.454 3.497 1.00 1.00 C ATOM 0 H THR A 73 -8.827 5.895 5.922 1.00 1.00 H new ATOM 0 HA THR A 73 -10.881 7.647 4.819 1.00 1.00 H new ATOM 0 HB THR A 73 -8.835 8.872 4.562 1.00 1.00 H new ATOM 0 HG1 THR A 73 -9.038 9.116 2.212 1.00 1.00 H new ATOM 0 HG21 THR A 73 -7.079 8.194 2.952 1.00 1.00 H new ATOM 0 HG22 THR A 73 -7.134 7.167 4.404 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.813 6.575 2.870 1.00 1.00 H new ATOM 45 N VAL A 74 -11.138 6.024 2.770 1.00 1.00 N ATOM 46 CA VAL A 74 -11.661 4.950 1.898 1.00 1.00 C ATOM 47 C VAL A 74 -11.660 5.365 0.412 1.00 1.00 C ATOM 48 O VAL A 74 -11.696 6.566 0.117 1.00 1.00 O ATOM 49 CB VAL A 74 -13.088 4.526 2.314 1.00 1.00 C ATOM 50 CG1 VAL A 74 -13.102 3.821 3.676 1.00 1.00 C ATOM 51 CG2 VAL A 74 -14.092 5.685 2.357 1.00 1.00 C ATOM 0 H VAL A 74 -11.454 6.949 2.478 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.990 4.100 2.021 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.402 3.836 1.531 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -14.124 3.540 3.930 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.481 2.927 3.629 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.711 4.495 4.438 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -15.070 5.308 2.657 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.755 6.432 3.076 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -14.166 6.139 1.369 1.00 1.00 H new ATOM 61 N PRO A 75 -11.631 4.407 -0.542 1.00 1.00 N ATOM 62 CA PRO A 75 -11.797 4.678 -1.972 1.00 1.00 C ATOM 63 C PRO A 75 -13.059 5.469 -2.347 1.00 1.00 C ATOM 64 O PRO A 75 -14.058 5.493 -1.624 1.00 1.00 O ATOM 65 CB PRO A 75 -11.778 3.314 -2.669 1.00 1.00 C ATOM 66 CG PRO A 75 -11.006 2.423 -1.704 1.00 1.00 C ATOM 67 CD PRO A 75 -11.389 2.984 -0.335 1.00 1.00 C ATOM 0 HA PRO A 75 -10.986 5.331 -2.295 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.787 2.938 -2.840 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -11.289 3.369 -3.642 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -11.292 1.376 -1.805 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -9.931 2.478 -1.876 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.278 2.489 0.056 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.591 2.825 0.390 1.00 1.00 H new ATOM 75 N LYS A 76 -13.018 6.049 -3.553 1.00 1.00 N ATOM 76 CA LYS A 76 -14.116 6.784 -4.216 1.00 1.00 C ATOM 77 C LYS A 76 -14.684 6.017 -5.422 1.00 1.00 C ATOM 78 O LYS A 76 -15.854 6.171 -5.759 1.00 1.00 O ATOM 79 CB LYS A 76 -13.623 8.201 -4.565 1.00 1.00 C ATOM 80 CG LYS A 76 -14.728 9.129 -5.095 1.00 1.00 C ATOM 81 CD LYS A 76 -14.208 10.571 -5.223 1.00 1.00 C ATOM 82 CE LYS A 76 -15.295 11.481 -5.816 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.881 12.913 -5.819 1.00 1.00 N ATOM 0 H LYS A 76 -12.176 6.020 -4.128 1.00 1.00 H new ATOM 0 HA LYS A 76 -14.960 6.876 -3.532 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.179 8.650 -3.677 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.834 8.127 -5.313 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.074 8.774 -6.066 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.585 9.104 -4.422 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.907 10.944 -4.244 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.322 10.590 -5.858 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.516 11.165 -6.835 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.214 11.370 -5.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.642 13.493 -6.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.694 13.222 -4.844 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.018 13.024 -6.389 1.00 1.00 H new ATOM 97 N TYR A 77 -13.889 5.125 -6.019 1.00 1.00 N ATOM 98 CA TYR A 77 -14.238 4.340 -7.208 1.00 1.00 C ATOM 99 C TYR A 77 -13.778 2.882 -7.095 1.00 1.00 C ATOM 100 O TYR A 77 -12.736 2.602 -6.502 1.00 1.00 O ATOM 101 CB TYR A 77 -13.556 4.961 -8.435 1.00 1.00 C ATOM 102 CG TYR A 77 -14.101 6.299 -8.881 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.649 7.492 -8.285 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.992 6.348 -9.967 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.089 8.739 -8.772 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.412 7.592 -10.469 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.971 8.792 -9.872 1.00 1.00 C ATOM 108 OH TYR A 77 -15.387 9.990 -10.371 1.00 1.00 O ATOM 0 H TYR A 77 -12.950 4.922 -5.676 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.324 4.353 -7.302 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.494 5.076 -8.218 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -13.638 4.261 -9.266 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.963 7.451 -7.452 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.353 5.433 -10.414 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.752 9.652 -8.304 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.078 7.630 -11.319 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.258 10.002 -11.342 1.00 1.00 H new ATOM 118 N ARG A 78 -14.511 1.981 -7.759 1.00 1.00 N ATOM 119 CA ARG A 78 -14.166 0.571 -7.977 1.00 1.00 C ATOM 120 C ARG A 78 -14.627 0.126 -9.371 1.00 1.00 C ATOM 121 O ARG A 78 -15.821 0.101 -9.656 1.00 1.00 O ATOM 122 CB ARG A 78 -14.796 -0.293 -6.870 1.00 1.00 C ATOM 123 CG ARG A 78 -14.385 -1.772 -6.994 1.00 1.00 C ATOM 124 CD ARG A 78 -14.884 -2.614 -5.813 1.00 1.00 C ATOM 125 NE ARG A 78 -16.359 -2.736 -5.798 1.00 1.00 N ATOM 126 CZ ARG A 78 -17.099 -3.263 -4.838 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.577 -3.750 -3.747 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.395 -3.316 -4.959 1.00 1.00 N ATOM 0 H ARG A 78 -15.406 2.228 -8.180 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.084 0.446 -7.930 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.492 0.088 -5.895 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.882 -0.212 -6.920 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.782 -2.181 -7.923 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.299 -1.842 -7.054 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.439 -3.608 -5.864 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.549 -2.162 -4.879 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.856 -2.376 -6.613 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.566 -3.732 -3.613 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -17.180 -4.149 -3.027 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.844 -2.950 -5.798 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.960 -3.724 -4.215 1.00 1.00 H new ATOM 142 N ASP A 79 -13.678 -0.238 -10.226 1.00 1.00 N ATOM 143 CA ASP A 79 -13.911 -0.797 -11.560 1.00 1.00 C ATOM 144 C ASP A 79 -14.629 -2.166 -11.472 1.00 1.00 C ATOM 145 O ASP A 79 -14.045 -3.109 -10.926 1.00 1.00 O ATOM 146 CB ASP A 79 -12.558 -0.989 -12.250 1.00 1.00 C ATOM 147 CG ASP A 79 -12.731 -1.750 -13.572 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.534 -1.312 -14.431 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.116 -2.833 -13.707 1.00 1.00 O ATOM 0 H ASP A 79 -12.686 -0.150 -10.004 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.543 -0.111 -12.124 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.099 -0.019 -12.440 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.883 -1.538 -11.593 1.00 1.00 H new ATOM 154 N PRO A 80 -15.852 -2.339 -12.011 1.00 1.00 N ATOM 155 CA PRO A 80 -16.583 -3.604 -11.912 1.00 1.00 C ATOM 156 C PRO A 80 -15.982 -4.735 -12.770 1.00 1.00 C ATOM 157 O PRO A 80 -16.247 -5.910 -12.499 1.00 1.00 O ATOM 158 CB PRO A 80 -18.018 -3.272 -12.333 1.00 1.00 C ATOM 159 CG PRO A 80 -17.840 -2.104 -13.300 1.00 1.00 C ATOM 160 CD PRO A 80 -16.658 -1.344 -12.701 1.00 1.00 C ATOM 0 HA PRO A 80 -16.529 -3.996 -10.896 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.503 -4.122 -12.814 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.634 -2.995 -11.478 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.629 -2.446 -14.313 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.734 -1.483 -13.353 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.080 -0.845 -13.479 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.999 -0.572 -12.012 1.00 1.00 H new ATOM 168 N ALA A 81 -15.178 -4.413 -13.793 1.00 1.00 N ATOM 169 CA ALA A 81 -14.592 -5.401 -14.704 1.00 1.00 C ATOM 170 C ALA A 81 -13.408 -6.183 -14.092 1.00 1.00 C ATOM 171 O ALA A 81 -13.225 -7.361 -14.413 1.00 1.00 O ATOM 172 CB ALA A 81 -14.178 -4.675 -15.989 1.00 1.00 C ATOM 0 H ALA A 81 -14.915 -3.452 -14.011 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.345 -6.160 -14.916 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.738 -5.389 -16.685 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.055 -4.216 -16.446 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.446 -3.903 -15.751 1.00 1.00 H new ATOM 178 N THR A 82 -12.624 -5.558 -13.202 1.00 1.00 N ATOM 179 CA THR A 82 -11.374 -6.126 -12.644 1.00 1.00 C ATOM 180 C THR A 82 -11.228 -6.005 -11.120 1.00 1.00 C ATOM 181 O THR A 82 -10.391 -6.692 -10.531 1.00 1.00 O ATOM 182 CB THR A 82 -10.130 -5.507 -13.284 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.002 -4.139 -12.977 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.123 -5.704 -14.794 1.00 1.00 C ATOM 0 H THR A 82 -12.838 -4.629 -12.840 1.00 1.00 H new ATOM 0 HA THR A 82 -11.453 -7.186 -12.886 1.00 1.00 H new ATOM 0 HB THR A 82 -9.273 -6.030 -12.860 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.863 -3.691 -13.112 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.225 -5.252 -15.216 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.134 -6.770 -15.022 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.005 -5.231 -15.227 1.00 1.00 H new ATOM 192 N GLY A 83 -12.020 -5.146 -10.466 1.00 1.00 N ATOM 193 CA GLY A 83 -11.968 -4.903 -9.017 1.00 1.00 C ATOM 194 C GLY A 83 -10.951 -3.839 -8.572 1.00 1.00 C ATOM 195 O GLY A 83 -10.828 -3.591 -7.370 1.00 1.00 O ATOM 0 H GLY A 83 -12.731 -4.588 -10.939 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.959 -4.600 -8.679 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.733 -5.841 -8.515 1.00 1.00 H new ATOM 199 N LYS A 84 -10.230 -3.202 -9.507 1.00 1.00 N ATOM 200 CA LYS A 84 -9.313 -2.069 -9.253 1.00 1.00 C ATOM 201 C LYS A 84 -10.042 -0.879 -8.620 1.00 1.00 C ATOM 202 O LYS A 84 -11.217 -0.650 -8.901 1.00 1.00 O ATOM 203 CB LYS A 84 -8.629 -1.656 -10.565 1.00 1.00 C ATOM 204 CG LYS A 84 -7.598 -2.713 -10.981 1.00 1.00 C ATOM 205 CD LYS A 84 -6.931 -2.352 -12.315 1.00 1.00 C ATOM 206 CE LYS A 84 -5.945 -3.456 -12.721 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.272 -3.152 -14.016 1.00 1.00 N ATOM 0 H LYS A 84 -10.267 -3.465 -10.492 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.556 -2.395 -8.540 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.375 -1.536 -11.351 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.140 -0.690 -10.440 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.837 -2.806 -10.206 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.085 -3.684 -11.067 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.689 -2.227 -13.088 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.408 -1.400 -12.224 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.193 -3.576 -11.941 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.475 -4.405 -12.802 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.614 -3.922 -14.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.987 -3.062 -14.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.745 -2.260 -13.932 1.00 1.00 H new ATOM 221 N THR A 85 -9.346 -0.097 -7.797 1.00 1.00 N ATOM 222 CA THR A 85 -9.924 1.016 -7.015 1.00 1.00 C ATOM 223 C THR A 85 -9.110 2.311 -7.117 1.00 1.00 C ATOM 224 O THR A 85 -7.921 2.296 -7.446 1.00 1.00 O ATOM 225 CB THR A 85 -10.072 0.648 -5.523 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.846 0.159 -5.009 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.145 -0.413 -5.280 1.00 1.00 C ATOM 0 H THR A 85 -8.344 -0.214 -7.646 1.00 1.00 H new ATOM 0 HA THR A 85 -10.906 1.190 -7.456 1.00 1.00 H new ATOM 0 HB THR A 85 -10.369 1.565 -5.014 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.956 -0.068 -4.062 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.205 -0.632 -4.214 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.109 -0.042 -5.629 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.887 -1.322 -5.823 1.00 1.00 H new ATOM 235 N TRP A 86 -9.764 3.444 -6.827 1.00 1.00 N ATOM 236 CA TRP A 86 -9.162 4.787 -6.821 1.00 1.00 C ATOM 237 C TRP A 86 -9.896 5.722 -5.841 1.00 1.00 C ATOM 238 O TRP A 86 -11.038 5.441 -5.467 1.00 1.00 O ATOM 239 CB TRP A 86 -9.152 5.319 -8.259 1.00 1.00 C ATOM 240 CG TRP A 86 -8.525 6.664 -8.464 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.227 6.978 -8.250 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.156 7.894 -8.928 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.023 8.314 -8.530 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.175 8.927 -8.968 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.467 8.238 -9.303 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.485 10.239 -9.359 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.794 9.549 -9.695 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.808 10.549 -9.716 1.00 1.00 C ATOM 0 H TRP A 86 -10.754 3.453 -6.583 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.134 4.739 -6.463 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.629 4.598 -8.887 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.181 5.363 -8.615 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.467 6.289 -7.912 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.127 8.790 -8.425 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.238 7.481 -9.290 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.718 10.999 -9.385 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.808 9.788 -9.981 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.067 11.556 -10.007 1.00 1.00 H new ATOM 259 N SER A 87 -9.285 6.849 -5.454 1.00 1.00 N ATOM 260 CA SER A 87 -9.765 7.706 -4.347 1.00 1.00 C ATOM 261 C SER A 87 -9.816 9.218 -4.635 1.00 1.00 C ATOM 262 O SER A 87 -9.926 10.016 -3.702 1.00 1.00 O ATOM 263 CB SER A 87 -8.909 7.443 -3.094 1.00 1.00 C ATOM 264 OG SER A 87 -8.697 6.053 -2.873 1.00 1.00 O ATOM 0 H SER A 87 -8.437 7.200 -5.899 1.00 1.00 H new ATOM 0 HA SER A 87 -10.806 7.421 -4.198 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.947 7.944 -3.201 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.399 7.878 -2.223 1.00 1.00 H new ATOM 0 HG SER A 87 -8.149 5.929 -2.070 1.00 1.00 H new ATOM 270 N GLY A 88 -9.748 9.638 -5.903 1.00 1.00 N ATOM 271 CA GLY A 88 -9.939 11.048 -6.289 1.00 1.00 C ATOM 272 C GLY A 88 -8.670 11.917 -6.300 1.00 1.00 C ATOM 273 O GLY A 88 -8.786 13.143 -6.338 1.00 1.00 O ATOM 0 H GLY A 88 -9.560 9.017 -6.690 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.384 11.076 -7.284 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.659 11.498 -5.605 1.00 1.00 H new ATOM 277 N ARG A 89 -7.473 11.310 -6.249 1.00 1.00 N ATOM 278 CA ARG A 89 -6.163 12.004 -6.201 1.00 1.00 C ATOM 279 C ARG A 89 -5.145 11.377 -7.164 1.00 1.00 C ATOM 280 O ARG A 89 -5.212 10.182 -7.453 1.00 1.00 O ATOM 281 CB ARG A 89 -5.610 11.986 -4.763 1.00 1.00 C ATOM 282 CG ARG A 89 -6.477 12.778 -3.771 1.00 1.00 C ATOM 283 CD ARG A 89 -5.823 12.810 -2.384 1.00 1.00 C ATOM 284 NE ARG A 89 -6.633 13.586 -1.425 1.00 1.00 N ATOM 285 CZ ARG A 89 -6.326 13.858 -0.169 1.00 1.00 C ATOM 286 NH1 ARG A 89 -5.222 13.436 0.383 1.00 1.00 N ATOM 287 NH2 ARG A 89 -7.130 14.568 0.571 1.00 1.00 N ATOM 0 H ARG A 89 -7.381 10.294 -6.239 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.324 13.034 -6.518 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.532 10.953 -4.423 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.601 12.398 -4.763 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -6.618 13.796 -4.136 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -7.466 12.324 -3.702 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -5.697 11.792 -2.016 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -4.827 13.247 -2.459 1.00 1.00 H new ATOM 0 HE ARG A 89 -7.522 13.950 -1.767 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -4.563 12.877 -0.158 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -5.018 13.666 1.356 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -8.005 14.919 0.182 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -6.884 14.773 1.540 1.00 1.00 H new ATOM 301 N GLY A 90 -4.193 12.176 -7.649 1.00 1.00 N ATOM 302 CA GLY A 90 -3.263 11.778 -8.716 1.00 1.00 C ATOM 303 C GLY A 90 -3.943 11.639 -10.091 1.00 1.00 C ATOM 304 O GLY A 90 -5.091 12.058 -10.279 1.00 1.00 O ATOM 0 H GLY A 90 -4.042 13.127 -7.312 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -2.463 12.515 -8.786 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -2.799 10.828 -8.449 1.00 1.00 H new ATOM 308 N ARG A 91 -3.227 11.061 -11.069 1.00 1.00 N ATOM 309 CA ARG A 91 -3.746 10.791 -12.428 1.00 1.00 C ATOM 310 C ARG A 91 -4.961 9.850 -12.393 1.00 1.00 C ATOM 311 O ARG A 91 -4.927 8.803 -11.742 1.00 1.00 O ATOM 312 CB ARG A 91 -2.651 10.228 -13.341 1.00 1.00 C ATOM 313 CG ARG A 91 -1.450 11.165 -13.548 1.00 1.00 C ATOM 314 CD ARG A 91 -1.788 12.433 -14.340 1.00 1.00 C ATOM 315 NE ARG A 91 -0.581 13.248 -14.583 1.00 1.00 N ATOM 316 CZ ARG A 91 -0.512 14.387 -15.252 1.00 1.00 C ATOM 317 NH1 ARG A 91 -1.560 14.932 -15.803 1.00 1.00 N ATOM 318 NH2 ARG A 91 0.626 15.006 -15.382 1.00 1.00 N ATOM 0 H ARG A 91 -2.260 10.763 -10.941 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.075 11.744 -12.842 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.294 9.287 -12.922 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.088 9.998 -14.313 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -1.051 11.451 -12.575 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -0.662 10.621 -14.069 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -2.243 12.160 -15.292 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -2.524 13.022 -13.792 1.00 1.00 H new ATOM 0 HE ARG A 91 0.293 12.895 -14.193 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -2.471 14.479 -15.726 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.470 15.812 -16.312 1.00 1.00 H new ATOM 0 HH21 ARG A 91 1.471 14.613 -14.967 1.00 1.00 H new ATOM 0 HH22 ARG A 91 0.673 15.884 -15.899 1.00 1.00 H new ATOM 332 N GLN A 92 -6.025 10.215 -13.112 1.00 1.00 N ATOM 333 CA GLN A 92 -7.272 9.440 -13.183 1.00 1.00 C ATOM 334 C GLN A 92 -7.061 8.080 -13.906 1.00 1.00 C ATOM 335 O GLN A 92 -6.430 8.062 -14.969 1.00 1.00 O ATOM 336 CB GLN A 92 -8.332 10.298 -13.897 1.00 1.00 C ATOM 337 CG GLN A 92 -9.740 9.708 -13.773 1.00 1.00 C ATOM 338 CD GLN A 92 -10.775 10.570 -14.498 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.006 10.438 -15.692 1.00 1.00 O ATOM 340 NE2 GLN A 92 -11.429 11.486 -13.812 1.00 1.00 N ATOM 0 H GLN A 92 -6.048 11.069 -13.670 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.610 9.200 -12.175 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -8.324 11.304 -13.477 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -8.071 10.390 -14.951 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.751 8.700 -14.187 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -10.009 9.623 -12.720 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -11.245 11.605 -12.816 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -12.119 12.076 -14.277 1.00 1.00 H new ATOM 349 N PRO A 93 -7.581 6.949 -13.382 1.00 1.00 N ATOM 350 CA PRO A 93 -7.524 5.635 -14.039 1.00 1.00 C ATOM 351 C PRO A 93 -8.097 5.598 -15.469 1.00 1.00 C ATOM 352 O PRO A 93 -9.084 6.269 -15.776 1.00 1.00 O ATOM 353 CB PRO A 93 -8.300 4.678 -13.132 1.00 1.00 C ATOM 354 CG PRO A 93 -8.259 5.336 -11.757 1.00 1.00 C ATOM 355 CD PRO A 93 -8.185 6.827 -12.064 1.00 1.00 C ATOM 0 HA PRO A 93 -6.478 5.357 -14.166 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -9.325 4.547 -13.479 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -7.841 3.690 -13.113 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.146 5.093 -11.171 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -7.395 5.004 -11.181 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.178 7.276 -12.050 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.589 7.348 -11.315 1.00 1.00 H new ATOM 363 N ALA A 94 -7.524 4.753 -16.334 1.00 1.00 N ATOM 364 CA ALA A 94 -7.900 4.656 -17.751 1.00 1.00 C ATOM 365 C ALA A 94 -9.341 4.156 -17.988 1.00 1.00 C ATOM 366 O ALA A 94 -10.021 4.642 -18.896 1.00 1.00 O ATOM 367 CB ALA A 94 -6.880 3.745 -18.451 1.00 1.00 C ATOM 0 H ALA A 94 -6.778 4.110 -16.068 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.884 5.662 -18.171 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.136 3.656 -19.507 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.883 4.174 -18.355 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.896 2.758 -17.989 1.00 1.00 H new ATOM 373 N TRP A 95 -9.830 3.219 -17.163 1.00 1.00 N ATOM 374 CA TRP A 95 -11.212 2.705 -17.218 1.00 1.00 C ATOM 375 C TRP A 95 -12.268 3.772 -16.889 1.00 1.00 C ATOM 376 O TRP A 95 -13.376 3.732 -17.425 1.00 1.00 O ATOM 377 CB TRP A 95 -11.368 1.503 -16.264 1.00 1.00 C ATOM 378 CG TRP A 95 -10.669 1.570 -14.942 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.436 1.071 -14.696 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.152 2.100 -13.665 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.108 1.270 -13.370 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.130 1.896 -12.687 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.358 2.698 -13.224 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.273 2.298 -11.354 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.501 3.125 -11.892 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.467 2.922 -10.963 1.00 1.00 C ATOM 0 H TRP A 95 -9.271 2.789 -16.427 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.388 2.393 -18.248 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.432 1.361 -16.074 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -11.016 0.613 -16.785 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.803 0.589 -15.427 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.222 0.990 -12.949 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.176 2.827 -13.918 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.480 2.131 -10.640 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.413 3.613 -11.581 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.592 3.248 -9.941 1.00 1.00 H new ATOM 397 N LEU A 96 -11.919 4.731 -16.025 1.00 1.00 N ATOM 398 CA LEU A 96 -12.841 5.712 -15.447 1.00 1.00 C ATOM 399 C LEU A 96 -13.264 6.807 -16.450 1.00 1.00 C ATOM 400 O LEU A 96 -14.391 7.296 -16.400 1.00 1.00 O ATOM 401 CB LEU A 96 -12.133 6.292 -14.207 1.00 1.00 C ATOM 402 CG LEU A 96 -13.027 6.895 -13.108 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.137 7.144 -11.894 1.00 1.00 C ATOM 404 CD2 LEU A 96 -13.680 8.223 -13.495 1.00 1.00 C ATOM 0 H LEU A 96 -10.959 4.849 -15.700 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.780 5.233 -15.171 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.533 5.500 -13.759 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.441 7.065 -14.543 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.838 6.191 -12.920 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -12.733 7.573 -11.088 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -11.702 6.201 -11.562 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.339 7.836 -12.164 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -14.293 8.582 -12.668 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.906 8.957 -13.718 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -14.307 8.077 -14.375 1.00 1.00 H new ATOM 416 N GLY A 97 -12.376 7.166 -17.385 1.00 1.00 N ATOM 417 CA GLY A 97 -12.477 8.316 -18.298 1.00 1.00 C ATOM 418 C GLY A 97 -13.537 8.249 -19.412 1.00 1.00 C ATOM 419 O GLY A 97 -13.223 8.543 -20.569 1.00 1.00 O ATOM 0 H GLY A 97 -11.519 6.633 -17.535 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.675 9.205 -17.699 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.504 8.459 -18.768 1.00 1.00 H new ATOM 423 N ASN A 98 -14.777 7.868 -19.086 1.00 1.00 N ATOM 424 CA ASN A 98 -15.920 7.857 -20.008 1.00 1.00 C ATOM 425 C ASN A 98 -17.254 8.215 -19.316 1.00 1.00 C ATOM 426 O ASN A 98 -17.978 9.082 -19.807 1.00 1.00 O ATOM 427 CB ASN A 98 -15.992 6.470 -20.669 1.00 1.00 C ATOM 428 CG ASN A 98 -17.075 6.412 -21.736 1.00 1.00 C ATOM 429 OD1 ASN A 98 -16.920 6.920 -22.841 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.203 5.808 -21.445 1.00 1.00 N ATOM 0 H ASN A 98 -15.021 7.550 -18.148 1.00 1.00 H new ATOM 0 HA ASN A 98 -15.766 8.630 -20.761 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.027 6.229 -21.116 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.189 5.714 -19.909 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -18.950 5.761 -22.138 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -18.333 5.385 -20.526 1.00 1.00 H new ATOM 437 N ASP A 99 -17.578 7.569 -18.185 1.00 1.00 N ATOM 438 CA ASP A 99 -18.869 7.703 -17.491 1.00 1.00 C ATOM 439 C ASP A 99 -18.784 7.310 -15.991 1.00 1.00 C ATOM 440 O ASP A 99 -19.157 6.192 -15.624 1.00 1.00 O ATOM 441 CB ASP A 99 -20.000 6.967 -18.247 1.00 1.00 C ATOM 442 CG ASP A 99 -19.852 5.435 -18.401 1.00 1.00 C ATOM 443 OD1 ASP A 99 -18.786 4.951 -18.859 1.00 1.00 O ATOM 444 OD2 ASP A 99 -20.862 4.717 -18.194 1.00 1.00 O ATOM 0 H ASP A 99 -16.938 6.927 -17.718 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.128 8.762 -17.498 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.940 7.168 -17.732 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -20.083 7.402 -19.243 1.00 1.00 H new ATOM 449 N PRO A 100 -18.290 8.211 -15.103 1.00 1.00 N ATOM 450 CA PRO A 100 -18.042 7.977 -13.667 1.00 1.00 C ATOM 451 C PRO A 100 -19.075 7.145 -12.893 1.00 1.00 C ATOM 452 O PRO A 100 -18.700 6.319 -12.060 1.00 1.00 O ATOM 453 CB PRO A 100 -17.894 9.373 -13.068 1.00 1.00 C ATOM 454 CG PRO A 100 -17.218 10.151 -14.191 1.00 1.00 C ATOM 455 CD PRO A 100 -17.866 9.568 -15.447 1.00 1.00 C ATOM 0 HA PRO A 100 -17.158 7.346 -13.576 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.859 9.803 -12.802 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -17.289 9.362 -12.162 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -17.396 11.223 -14.104 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -16.138 10.007 -14.189 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.717 10.173 -15.761 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.160 9.555 -16.278 1.00 1.00 H new ATOM 463 N ALA A 101 -20.371 7.315 -13.174 1.00 1.00 N ATOM 464 CA ALA A 101 -21.450 6.595 -12.497 1.00 1.00 C ATOM 465 C ALA A 101 -21.369 5.052 -12.609 1.00 1.00 C ATOM 466 O ALA A 101 -21.922 4.352 -11.756 1.00 1.00 O ATOM 467 CB ALA A 101 -22.783 7.125 -13.038 1.00 1.00 C ATOM 0 H ALA A 101 -20.702 7.965 -13.887 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.354 6.786 -11.428 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.607 6.604 -12.549 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.858 8.194 -12.836 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.833 6.954 -14.113 1.00 1.00 H new ATOM 473 N ALA A 102 -20.675 4.509 -13.618 1.00 1.00 N ATOM 474 CA ALA A 102 -20.470 3.065 -13.782 1.00 1.00 C ATOM 475 C ALA A 102 -19.555 2.423 -12.711 1.00 1.00 C ATOM 476 O ALA A 102 -19.619 1.209 -12.499 1.00 1.00 O ATOM 477 CB ALA A 102 -19.904 2.823 -15.185 1.00 1.00 C ATOM 0 H ALA A 102 -20.236 5.066 -14.351 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.437 2.580 -13.650 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -19.742 1.755 -15.333 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.610 3.190 -15.930 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -18.957 3.352 -15.291 1.00 1.00 H new ATOM 483 N PHE A 103 -18.715 3.221 -12.039 1.00 1.00 N ATOM 484 CA PHE A 103 -17.680 2.746 -11.100 1.00 1.00 C ATOM 485 C PHE A 103 -17.551 3.587 -9.815 1.00 1.00 C ATOM 486 O PHE A 103 -16.832 3.188 -8.899 1.00 1.00 O ATOM 487 CB PHE A 103 -16.319 2.578 -11.816 1.00 1.00 C ATOM 488 CG PHE A 103 -16.218 3.151 -13.221 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.276 4.543 -13.424 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.118 2.290 -14.329 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.275 5.060 -14.728 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.100 2.811 -15.632 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.189 4.197 -15.833 1.00 1.00 C ATOM 0 H PHE A 103 -18.733 4.237 -12.132 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.018 1.768 -10.758 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.550 3.045 -11.201 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.087 1.514 -11.864 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.321 5.212 -12.577 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.055 1.223 -14.176 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.341 6.127 -14.883 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.018 2.146 -16.479 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.191 4.599 -16.835 1.00 1.00 H new ATOM 503 N LEU A 104 -18.230 4.733 -9.708 1.00 1.00 N ATOM 504 CA LEU A 104 -18.355 5.497 -8.460 1.00 1.00 C ATOM 505 C LEU A 104 -18.933 4.622 -7.334 1.00 1.00 C ATOM 506 O LEU A 104 -19.982 3.994 -7.501 1.00 1.00 O ATOM 507 CB LEU A 104 -19.241 6.736 -8.688 1.00 1.00 C ATOM 508 CG LEU A 104 -18.470 8.039 -8.940 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.452 9.164 -9.256 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.606 8.471 -7.748 1.00 1.00 C ATOM 0 H LEU A 104 -18.715 5.163 -10.495 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.361 5.824 -8.155 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.895 6.546 -9.539 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.883 6.872 -7.817 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.803 7.845 -9.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.902 10.088 -9.434 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.027 8.906 -10.146 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.130 9.302 -8.414 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.088 9.398 -7.991 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.241 8.628 -6.876 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.874 7.694 -7.528 1.00 1.00 H new ATOM 522 N ILE A 105 -18.271 4.614 -6.173 1.00 1.00 N ATOM 523 CA ILE A 105 -18.791 3.977 -4.952 1.00 1.00 C ATOM 524 C ILE A 105 -19.894 4.869 -4.364 1.00 1.00 C ATOM 525 O ILE A 105 -19.720 6.081 -4.233 1.00 1.00 O ATOM 526 CB ILE A 105 -17.648 3.704 -3.944 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.657 2.677 -4.539 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.205 3.186 -2.601 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.345 2.616 -3.753 1.00 1.00 C ATOM 0 H ILE A 105 -17.357 5.049 -6.050 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.224 3.005 -5.189 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.126 4.642 -3.755 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -17.120 1.690 -4.547 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.445 2.938 -5.576 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.381 3.002 -1.912 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.876 3.931 -2.174 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.752 2.258 -2.768 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.682 1.881 -4.209 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.866 3.595 -3.767 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.551 2.328 -2.722 1.00 1.00 H new ATOM 541 N GLN A 106 -21.039 4.273 -4.026 1.00 1.00 N ATOM 542 CA GLN A 106 -22.236 4.941 -3.487 1.00 1.00 C ATOM 543 C GLN A 106 -22.847 4.098 -2.336 1.00 1.00 C ATOM 544 O GLN A 106 -22.662 2.877 -2.316 1.00 1.00 O ATOM 545 CB GLN A 106 -23.246 5.159 -4.638 1.00 1.00 C ATOM 546 CG GLN A 106 -22.763 6.112 -5.755 1.00 1.00 C ATOM 547 CD GLN A 106 -22.743 7.585 -5.337 1.00 1.00 C ATOM 548 OE1 GLN A 106 -23.703 8.322 -5.517 1.00 1.00 O ATOM 549 NE2 GLN A 106 -21.662 8.079 -4.779 1.00 1.00 N ATOM 0 H GLN A 106 -21.168 3.266 -4.123 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.970 5.912 -3.069 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.483 4.192 -5.082 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -24.172 5.553 -4.220 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -21.760 5.817 -6.065 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -23.411 5.998 -6.624 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -20.851 7.481 -4.620 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -21.633 9.061 -4.504 1.00 1.00 H new ATOM 558 N PRO A 107 -23.576 4.710 -1.378 1.00 1.00 N ATOM 559 CA PRO A 107 -23.997 4.031 -0.142 1.00 1.00 C ATOM 560 C PRO A 107 -25.139 3.010 -0.283 1.00 1.00 C ATOM 561 O PRO A 107 -25.270 2.122 0.561 1.00 1.00 O ATOM 562 CB PRO A 107 -24.376 5.158 0.823 1.00 1.00 C ATOM 563 CG PRO A 107 -24.819 6.289 -0.103 1.00 1.00 C ATOM 564 CD PRO A 107 -23.880 6.134 -1.296 1.00 1.00 C ATOM 0 HA PRO A 107 -23.175 3.408 0.210 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.177 4.856 1.498 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.531 5.456 1.444 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.864 6.187 -0.395 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.714 7.265 0.371 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.351 6.487 -2.213 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.972 6.721 -1.158 1.00 1.00 H new ATOM 572 N ASP A 108 -25.944 3.119 -1.342 1.00 1.00 N ATOM 573 CA ASP A 108 -27.026 2.185 -1.691 1.00 1.00 C ATOM 574 C ASP A 108 -27.565 2.384 -3.119 1.00 1.00 C ATOM 575 O ASP A 108 -27.757 1.419 -3.862 1.00 1.00 O ATOM 576 CB ASP A 108 -28.190 2.319 -0.693 1.00 1.00 C ATOM 577 CG ASP A 108 -29.306 1.298 -0.981 1.00 1.00 C ATOM 578 OD1 ASP A 108 -29.100 0.085 -0.732 1.00 1.00 O ATOM 579 OD2 ASP A 108 -30.401 1.704 -1.438 1.00 1.00 O ATOM 0 H ASP A 108 -25.860 3.888 -2.007 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.591 1.187 -1.642 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -27.818 2.175 0.322 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -28.598 3.328 -0.743 1.00 1.00 H new ATOM 584 N LEU A 109 -27.763 3.651 -3.506 1.00 1.00 N ATOM 585 CA LEU A 109 -28.242 4.101 -4.811 1.00 1.00 C ATOM 586 C LEU A 109 -27.527 5.418 -5.205 1.00 1.00 C ATOM 587 O LEU A 109 -27.333 6.264 -4.325 1.00 1.00 O ATOM 588 CB LEU A 109 -29.776 4.273 -4.717 1.00 1.00 C ATOM 589 CG LEU A 109 -30.497 4.506 -6.058 1.00 1.00 C ATOM 590 CD1 LEU A 109 -30.509 3.247 -6.930 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.952 4.899 -5.800 1.00 1.00 C ATOM 0 H LEU A 109 -27.581 4.432 -2.876 1.00 1.00 H new ATOM 0 HA LEU A 109 -28.016 3.373 -5.590 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -30.196 3.384 -4.247 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -29.991 5.114 -4.057 1.00 1.00 H new ATOM 0 HG LEU A 109 -29.955 5.297 -6.577 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -31.027 3.457 -7.865 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -29.484 2.942 -7.143 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -31.024 2.444 -6.402 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -32.459 5.063 -6.751 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -32.454 4.100 -5.255 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.982 5.815 -5.210 1.00 1.00 H new ATOM 603 N PRO A 110 -27.116 5.617 -6.476 1.00 1.00 N ATOM 604 CA PRO A 110 -26.452 6.845 -6.920 1.00 1.00 C ATOM 605 C PRO A 110 -27.194 8.146 -6.584 1.00 1.00 C ATOM 606 O PRO A 110 -28.402 8.262 -6.800 1.00 1.00 O ATOM 607 CB PRO A 110 -26.237 6.696 -8.426 1.00 1.00 C ATOM 608 CG PRO A 110 -26.178 5.186 -8.625 1.00 1.00 C ATOM 609 CD PRO A 110 -27.161 4.661 -7.577 1.00 1.00 C ATOM 0 HA PRO A 110 -25.514 6.949 -6.374 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -27.051 7.145 -8.995 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -25.316 7.181 -8.751 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -26.474 4.900 -9.634 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -25.172 4.797 -8.465 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -28.168 4.585 -7.988 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -26.878 3.664 -7.241 1.00 1.00 H new ATOM 617 N ALA A 111 -26.444 9.167 -6.154 1.00 1.00 N ATOM 618 CA ALA A 111 -26.904 10.550 -5.949 1.00 1.00 C ATOM 619 C ALA A 111 -27.090 11.332 -7.276 1.00 1.00 C ATOM 620 O ALA A 111 -26.726 12.502 -7.400 1.00 1.00 O ATOM 621 CB ALA A 111 -25.929 11.227 -4.977 1.00 1.00 C ATOM 0 H ALA A 111 -25.456 9.049 -5.929 1.00 1.00 H new ATOM 0 HA ALA A 111 -27.903 10.543 -5.513 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -26.243 12.256 -4.804 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -25.924 10.686 -4.031 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -24.926 11.221 -5.404 1.00 1.00 H new ATOM 627 N ILE A 112 -27.625 10.642 -8.288 1.00 1.00 N ATOM 628 CA ILE A 112 -27.767 11.067 -9.691 1.00 1.00 C ATOM 629 C ILE A 112 -29.153 10.609 -10.173 1.00 1.00 C ATOM 630 O ILE A 112 -29.305 9.693 -10.985 1.00 1.00 O ATOM 631 CB ILE A 112 -26.601 10.545 -10.579 1.00 1.00 C ATOM 632 CG1 ILE A 112 -25.198 10.758 -9.961 1.00 1.00 C ATOM 633 CG2 ILE A 112 -26.643 11.262 -11.940 1.00 1.00 C ATOM 634 CD1 ILE A 112 -24.046 10.112 -10.745 1.00 1.00 C ATOM 0 H ILE A 112 -27.998 9.704 -8.142 1.00 1.00 H new ATOM 0 HA ILE A 112 -27.701 12.152 -9.771 1.00 1.00 H new ATOM 0 HB ILE A 112 -26.750 9.470 -10.677 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -25.010 11.829 -9.882 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -25.198 10.358 -8.947 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -25.828 10.900 -12.567 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -27.595 11.058 -12.429 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -26.535 12.336 -11.789 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -23.103 10.314 -10.238 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -24.204 9.035 -10.803 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -24.013 10.528 -11.752 1.00 1.00 H new ATOM 646 N LEU A 113 -30.177 11.219 -9.567 1.00 1.00 N ATOM 647 CA LEU A 113 -31.589 10.814 -9.681 1.00 1.00 C ATOM 648 C LEU A 113 -32.572 12.003 -9.836 1.00 1.00 C ATOM 649 O LEU A 113 -33.787 11.800 -9.929 1.00 1.00 O ATOM 650 CB LEU A 113 -31.883 9.933 -8.442 1.00 1.00 C ATOM 651 CG LEU A 113 -33.184 9.108 -8.446 1.00 1.00 C ATOM 652 CD1 LEU A 113 -33.278 8.161 -9.646 1.00 1.00 C ATOM 653 CD2 LEU A 113 -33.241 8.260 -7.174 1.00 1.00 C ATOM 0 H LEU A 113 -30.046 12.032 -8.965 1.00 1.00 H new ATOM 0 HA LEU A 113 -31.748 10.254 -10.602 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -31.048 9.244 -8.314 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -31.899 10.581 -7.565 1.00 1.00 H new ATOM 0 HG LEU A 113 -34.012 9.815 -8.502 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -34.214 7.605 -9.598 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -33.246 8.739 -10.569 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -32.440 7.464 -9.626 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -34.159 7.673 -7.169 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -32.382 7.590 -7.145 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -33.223 8.912 -6.301 1.00 1.00 H new ATOM 665 N GLU A 114 -32.064 13.243 -9.896 1.00 1.00 N ATOM 666 CA GLU A 114 -32.840 14.497 -10.021 1.00 1.00 C ATOM 667 C GLU A 114 -32.093 15.566 -10.849 1.00 1.00 C ATOM 668 O GLU A 114 -30.919 15.868 -10.535 1.00 1.00 O ATOM 669 CB GLU A 114 -33.218 15.009 -8.626 1.00 1.00 C ATOM 670 CG GLU A 114 -34.086 16.277 -8.656 1.00 1.00 C ATOM 671 CD GLU A 114 -34.539 16.683 -7.234 1.00 1.00 C ATOM 672 OE1 GLU A 114 -33.812 17.446 -6.548 1.00 1.00 O ATOM 673 OE2 GLU A 114 -35.638 16.262 -6.791 1.00 1.00 O ATOM 0 H GLU A 114 -31.059 13.412 -9.858 1.00 1.00 H new ATOM 0 HA GLU A 114 -33.756 14.282 -10.572 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -33.753 14.224 -8.092 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -32.307 15.214 -8.063 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -33.524 17.094 -9.108 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -34.961 16.107 -9.284 1.00 1.00 H new TER 680 GLU A 114