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 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -38:sc= 1.18 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 USER MOD Single : A 92 GLN : amide:sc= 0.875 K(o=0.88,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 106 GLN : amide:sc= 1.63 K(o=1.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -6.019 2.826 7.528 1.00 1.00 N ATOM 2 CA MET A 71 -5.466 3.877 8.434 1.00 1.00 C ATOM 3 C MET A 71 -6.382 5.113 8.482 1.00 1.00 C ATOM 4 O MET A 71 -7.172 5.227 9.420 1.00 1.00 O ATOM 5 CB MET A 71 -3.985 4.211 8.114 1.00 1.00 C ATOM 6 CG MET A 71 -3.345 5.162 9.141 1.00 1.00 C ATOM 7 SD MET A 71 -1.588 5.504 8.831 1.00 1.00 S ATOM 8 CE MET A 71 -1.245 6.631 10.211 1.00 1.00 C ATOM 0 HA MET A 71 -5.452 3.470 9.445 1.00 1.00 H new ATOM 0 HB2 MET A 71 -3.410 3.286 8.077 1.00 1.00 H new ATOM 0 HB3 MET A 71 -3.926 4.663 7.124 1.00 1.00 H new ATOM 0 HG2 MET A 71 -3.894 6.104 9.141 1.00 1.00 H new ATOM 0 HG3 MET A 71 -3.451 4.731 10.136 1.00 1.00 H new ATOM 0 HE1 MET A 71 -0.201 6.943 10.175 1.00 1.00 H new ATOM 0 HE2 MET A 71 -1.889 7.507 10.134 1.00 1.00 H new ATOM 0 HE3 MET A 71 -1.439 6.121 11.154 1.00 1.00 H new ATOM 20 N SER A 72 -6.305 6.031 7.501 1.00 1.00 N ATOM 21 CA SER A 72 -6.971 7.358 7.545 1.00 1.00 C ATOM 22 C SER A 72 -7.654 7.790 6.230 1.00 1.00 C ATOM 23 O SER A 72 -8.160 8.911 6.137 1.00 1.00 O ATOM 24 CB SER A 72 -5.942 8.409 7.984 1.00 1.00 C ATOM 25 OG SER A 72 -4.833 8.425 7.090 1.00 1.00 O ATOM 0 H SER A 72 -5.774 5.876 6.644 1.00 1.00 H new ATOM 0 HA SER A 72 -7.786 7.272 8.263 1.00 1.00 H new ATOM 0 HB2 SER A 72 -6.408 9.394 8.012 1.00 1.00 H new ATOM 0 HB3 SER A 72 -5.599 8.190 8.995 1.00 1.00 H new ATOM 0 HG SER A 72 -4.187 9.101 7.382 1.00 1.00 H new ATOM 31 N THR A 73 -7.707 6.914 5.218 1.00 1.00 N ATOM 32 CA THR A 73 -8.276 7.185 3.878 1.00 1.00 C ATOM 33 C THR A 73 -9.098 5.995 3.348 1.00 1.00 C ATOM 34 O THR A 73 -8.976 4.870 3.846 1.00 1.00 O ATOM 35 CB THR A 73 -7.195 7.568 2.859 1.00 1.00 C ATOM 36 OG1 THR A 73 -6.319 6.485 2.608 1.00 1.00 O ATOM 37 CG2 THR A 73 -6.350 8.776 3.271 1.00 1.00 C ATOM 0 H THR A 73 -7.345 5.964 5.306 1.00 1.00 H new ATOM 0 HA THR A 73 -8.945 8.036 4.003 1.00 1.00 H new ATOM 0 HB THR A 73 -7.750 7.836 1.960 1.00 1.00 H new ATOM 0 HG1 THR A 73 -5.642 6.757 1.954 1.00 1.00 H new ATOM 0 HG21 THR A 73 -5.609 8.982 2.498 1.00 1.00 H new ATOM 0 HG22 THR A 73 -6.995 9.645 3.397 1.00 1.00 H new ATOM 0 HG23 THR A 73 -5.843 8.561 4.212 1.00 1.00 H new ATOM 45 N VAL A 74 -9.952 6.246 2.343 1.00 1.00 N ATOM 46 CA VAL A 74 -10.857 5.257 1.712 1.00 1.00 C ATOM 47 C VAL A 74 -10.939 5.455 0.187 1.00 1.00 C ATOM 48 O VAL A 74 -10.711 6.574 -0.291 1.00 1.00 O ATOM 49 CB VAL A 74 -12.281 5.324 2.319 1.00 1.00 C ATOM 50 CG1 VAL A 74 -12.312 4.816 3.764 1.00 1.00 C ATOM 51 CG2 VAL A 74 -12.902 6.728 2.289 1.00 1.00 C ATOM 0 H VAL A 74 -10.039 7.174 1.929 1.00 1.00 H new ATOM 0 HA VAL A 74 -10.433 4.273 1.914 1.00 1.00 H new ATOM 0 HB VAL A 74 -12.877 4.674 1.678 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -13.329 4.881 4.151 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -11.978 3.779 3.792 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -11.651 5.427 4.379 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -13.898 6.695 2.731 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -12.276 7.415 2.858 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -12.974 7.072 1.257 1.00 1.00 H new ATOM 61 N PRO A 75 -11.279 4.417 -0.606 1.00 1.00 N ATOM 62 CA PRO A 75 -11.569 4.566 -2.031 1.00 1.00 C ATOM 63 C PRO A 75 -12.880 5.335 -2.290 1.00 1.00 C ATOM 64 O PRO A 75 -13.727 5.503 -1.408 1.00 1.00 O ATOM 65 CB PRO A 75 -11.606 3.138 -2.587 1.00 1.00 C ATOM 66 CG PRO A 75 -12.085 2.312 -1.397 1.00 1.00 C ATOM 67 CD PRO A 75 -11.433 3.020 -0.208 1.00 1.00 C ATOM 0 HA PRO A 75 -10.809 5.167 -2.530 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.286 3.054 -3.435 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.624 2.815 -2.932 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.172 2.308 -1.319 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.767 1.272 -1.472 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.053 2.935 0.685 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.468 2.574 0.030 1.00 1.00 H new ATOM 75 N LYS A 76 -13.043 5.759 -3.546 1.00 1.00 N ATOM 76 CA LYS A 76 -14.215 6.479 -4.086 1.00 1.00 C ATOM 77 C LYS A 76 -14.778 5.829 -5.360 1.00 1.00 C ATOM 78 O LYS A 76 -15.966 5.951 -5.645 1.00 1.00 O ATOM 79 CB LYS A 76 -13.854 7.965 -4.266 1.00 1.00 C ATOM 80 CG LYS A 76 -15.059 8.855 -4.619 1.00 1.00 C ATOM 81 CD LYS A 76 -14.672 10.343 -4.571 1.00 1.00 C ATOM 82 CE LYS A 76 -15.809 11.279 -5.020 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.915 11.374 -4.020 1.00 1.00 N ATOM 0 H LYS A 76 -12.327 5.605 -4.256 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.033 6.411 -3.368 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.398 8.333 -3.347 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.104 8.055 -5.052 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.425 8.602 -5.614 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.875 8.664 -3.921 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.376 10.602 -3.554 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.802 10.507 -5.208 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.403 12.274 -5.200 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.213 10.923 -5.968 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.651 12.017 -4.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -17.325 10.431 -3.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.540 11.740 -3.122 1.00 1.00 H new ATOM 97 N TYR A 77 -13.957 5.063 -6.081 1.00 1.00 N ATOM 98 CA TYR A 77 -14.305 4.414 -7.350 1.00 1.00 C ATOM 99 C TYR A 77 -13.717 2.996 -7.388 1.00 1.00 C ATOM 100 O TYR A 77 -12.603 2.780 -6.901 1.00 1.00 O ATOM 101 CB TYR A 77 -13.753 5.248 -8.522 1.00 1.00 C ATOM 102 CG TYR A 77 -13.983 6.748 -8.445 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.092 7.550 -7.708 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.051 7.348 -9.137 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.272 8.943 -7.652 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.219 8.748 -9.098 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.337 9.549 -8.345 1.00 1.00 C ATOM 108 OH TYR A 77 -14.499 10.900 -8.281 1.00 1.00 O ATOM 0 H TYR A 77 -12.999 4.870 -5.789 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.389 4.347 -7.438 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.680 5.069 -8.594 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.200 4.880 -9.445 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.266 7.093 -7.183 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.742 6.737 -9.698 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.591 9.551 -7.075 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.027 9.208 -9.647 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.279 11.162 -8.814 1.00 1.00 H new ATOM 118 N ARG A 78 -14.427 2.041 -7.999 1.00 1.00 N ATOM 119 CA ARG A 78 -13.964 0.663 -8.206 1.00 1.00 C ATOM 120 C ARG A 78 -14.471 0.094 -9.534 1.00 1.00 C ATOM 121 O ARG A 78 -15.677 0.017 -9.759 1.00 1.00 O ATOM 122 CB ARG A 78 -14.392 -0.216 -7.015 1.00 1.00 C ATOM 123 CG ARG A 78 -13.689 -1.583 -7.060 1.00 1.00 C ATOM 124 CD ARG A 78 -13.908 -2.401 -5.783 1.00 1.00 C ATOM 125 NE ARG A 78 -12.900 -3.478 -5.688 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.875 -4.487 -4.836 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.818 -4.685 -3.960 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.875 -5.321 -4.854 1.00 1.00 N ATOM 0 H ARG A 78 -15.361 2.208 -8.372 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.875 0.667 -8.261 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.152 0.290 -6.080 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.473 -0.358 -7.033 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.056 -2.148 -7.917 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.620 -1.433 -7.212 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.840 -1.752 -4.910 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.910 -2.830 -5.784 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.133 -3.437 -6.360 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.614 -4.048 -3.914 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.761 -5.477 -3.319 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.116 -5.193 -5.524 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.850 -6.102 -4.198 1.00 1.00 H new ATOM 142 N ASP A 79 -13.547 -0.318 -10.394 1.00 1.00 N ATOM 143 CA ASP A 79 -13.823 -0.970 -11.676 1.00 1.00 C ATOM 144 C ASP A 79 -14.507 -2.343 -11.483 1.00 1.00 C ATOM 145 O ASP A 79 -13.887 -3.245 -10.910 1.00 1.00 O ATOM 146 CB ASP A 79 -12.499 -1.160 -12.423 1.00 1.00 C ATOM 147 CG ASP A 79 -12.702 -1.991 -13.698 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.542 -1.610 -14.547 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.056 -3.057 -13.811 1.00 1.00 O ATOM 0 H ASP A 79 -12.549 -0.205 -10.215 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.503 -0.338 -12.247 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.080 -0.187 -12.681 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.778 -1.655 -11.773 1.00 1.00 H new ATOM 154 N PRO A 80 -15.746 -2.564 -11.965 1.00 1.00 N ATOM 155 CA PRO A 80 -16.440 -3.842 -11.793 1.00 1.00 C ATOM 156 C PRO A 80 -15.856 -4.986 -12.649 1.00 1.00 C ATOM 157 O PRO A 80 -16.067 -6.158 -12.328 1.00 1.00 O ATOM 158 CB PRO A 80 -17.899 -3.555 -12.156 1.00 1.00 C ATOM 159 CG PRO A 80 -17.799 -2.412 -13.163 1.00 1.00 C ATOM 160 CD PRO A 80 -16.602 -1.610 -12.654 1.00 1.00 C ATOM 0 HA PRO A 80 -16.326 -4.201 -10.770 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.384 -4.430 -12.589 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.481 -3.268 -11.280 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.637 -2.780 -14.176 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.708 -1.811 -13.183 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.072 -1.134 -13.479 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.922 -0.815 -11.980 1.00 1.00 H new ATOM 168 N ALA A 81 -15.124 -4.670 -13.728 1.00 1.00 N ATOM 169 CA ALA A 81 -14.573 -5.665 -14.654 1.00 1.00 C ATOM 170 C ALA A 81 -13.345 -6.422 -14.098 1.00 1.00 C ATOM 171 O ALA A 81 -13.179 -7.611 -14.381 1.00 1.00 O ATOM 172 CB ALA A 81 -14.238 -4.956 -15.971 1.00 1.00 C ATOM 0 H ALA A 81 -14.897 -3.709 -13.982 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.327 -6.436 -14.810 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.826 -5.676 -16.677 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.144 -4.516 -16.388 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.506 -4.170 -15.785 1.00 1.00 H new ATOM 178 N THR A 82 -12.502 -5.755 -13.298 1.00 1.00 N ATOM 179 CA THR A 82 -11.220 -6.293 -12.785 1.00 1.00 C ATOM 180 C THR A 82 -10.994 -6.089 -11.280 1.00 1.00 C ATOM 181 O THR A 82 -10.116 -6.730 -10.701 1.00 1.00 O ATOM 182 CB THR A 82 -10.017 -5.720 -13.536 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.854 -4.340 -13.314 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.112 -6.003 -15.030 1.00 1.00 C ATOM 0 H THR A 82 -12.690 -4.805 -12.978 1.00 1.00 H new ATOM 0 HA THR A 82 -11.305 -7.365 -12.961 1.00 1.00 H new ATOM 0 HB THR A 82 -9.137 -6.225 -13.138 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.733 -3.909 -13.273 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.243 -5.583 -15.536 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.143 -7.080 -15.195 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.019 -5.549 -15.429 1.00 1.00 H new ATOM 192 N GLY A 83 -11.772 -5.215 -10.626 1.00 1.00 N ATOM 193 CA GLY A 83 -11.713 -4.959 -9.179 1.00 1.00 C ATOM 194 C GLY A 83 -10.784 -3.813 -8.746 1.00 1.00 C ATOM 195 O GLY A 83 -10.708 -3.533 -7.545 1.00 1.00 O ATOM 0 H GLY A 83 -12.478 -4.652 -11.100 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.720 -4.740 -8.825 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.391 -5.873 -8.679 1.00 1.00 H new ATOM 199 N LYS A 84 -10.091 -3.152 -9.685 1.00 1.00 N ATOM 200 CA LYS A 84 -9.179 -2.009 -9.441 1.00 1.00 C ATOM 201 C LYS A 84 -9.887 -0.826 -8.769 1.00 1.00 C ATOM 202 O LYS A 84 -11.062 -0.586 -9.026 1.00 1.00 O ATOM 203 CB LYS A 84 -8.550 -1.577 -10.773 1.00 1.00 C ATOM 204 CG LYS A 84 -7.553 -2.638 -11.263 1.00 1.00 C ATOM 205 CD LYS A 84 -6.946 -2.238 -12.618 1.00 1.00 C ATOM 206 CE LYS A 84 -6.088 -3.355 -13.236 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.824 -3.602 -12.484 1.00 1.00 N ATOM 0 H LYS A 84 -10.148 -3.402 -10.672 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.403 -2.337 -8.750 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.330 -1.429 -11.520 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.042 -0.621 -10.649 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.759 -2.763 -10.527 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.056 -3.600 -11.356 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.748 -1.977 -13.308 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.334 -1.345 -12.488 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.670 -4.276 -13.270 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.846 -3.092 -14.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.288 -4.364 -12.946 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.252 -2.734 -12.473 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.050 -3.881 -11.508 1.00 1.00 H new ATOM 221 N THR A 85 -9.165 -0.059 -7.952 1.00 1.00 N ATOM 222 CA THR A 85 -9.717 1.019 -7.095 1.00 1.00 C ATOM 223 C THR A 85 -8.995 2.362 -7.264 1.00 1.00 C ATOM 224 O THR A 85 -7.807 2.409 -7.590 1.00 1.00 O ATOM 225 CB THR A 85 -9.668 0.630 -5.601 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.413 0.076 -5.241 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.732 -0.406 -5.246 1.00 1.00 C ATOM 0 H THR A 85 -8.155 -0.163 -7.857 1.00 1.00 H new ATOM 0 HA THR A 85 -10.749 1.141 -7.425 1.00 1.00 H new ATOM 0 HB THR A 85 -9.845 1.557 -5.056 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.419 -0.156 -4.289 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.662 -0.651 -4.186 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.721 -0.000 -5.460 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.574 -1.307 -5.838 1.00 1.00 H new ATOM 235 N TRP A 86 -9.712 3.458 -6.992 1.00 1.00 N ATOM 236 CA TRP A 86 -9.192 4.836 -6.950 1.00 1.00 C ATOM 237 C TRP A 86 -9.985 5.685 -5.933 1.00 1.00 C ATOM 238 O TRP A 86 -11.064 5.279 -5.497 1.00 1.00 O ATOM 239 CB TRP A 86 -9.213 5.404 -8.378 1.00 1.00 C ATOM 240 CG TRP A 86 -8.683 6.796 -8.540 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.447 7.224 -8.195 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.374 7.967 -9.065 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.350 8.584 -8.414 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.520 9.100 -8.924 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.653 8.189 -9.615 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.943 10.400 -9.231 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.093 9.490 -9.909 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.255 10.594 -9.691 1.00 1.00 C ATOM 0 H TRP A 86 -10.710 3.411 -6.787 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.160 4.855 -6.600 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.635 4.740 -9.020 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.241 5.383 -8.741 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.657 6.598 -7.808 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.515 9.138 -8.222 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.302 7.349 -9.813 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.272 11.238 -9.116 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.086 9.642 -10.307 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.619 11.593 -9.877 1.00 1.00 H new ATOM 259 N SER A 87 -9.496 6.872 -5.555 1.00 1.00 N ATOM 260 CA SER A 87 -10.024 7.665 -4.421 1.00 1.00 C ATOM 261 C SER A 87 -10.267 9.163 -4.664 1.00 1.00 C ATOM 262 O SER A 87 -10.613 9.880 -3.723 1.00 1.00 O ATOM 263 CB SER A 87 -9.056 7.485 -3.242 1.00 1.00 C ATOM 264 OG SER A 87 -7.769 7.979 -3.596 1.00 1.00 O ATOM 0 H SER A 87 -8.713 7.321 -6.029 1.00 1.00 H new ATOM 0 HA SER A 87 -11.025 7.276 -4.232 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.431 8.016 -2.367 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.990 6.431 -2.972 1.00 1.00 H new ATOM 0 HG SER A 87 -7.155 7.864 -2.841 1.00 1.00 H new ATOM 270 N GLY A 88 -10.126 9.659 -5.900 1.00 1.00 N ATOM 271 CA GLY A 88 -10.372 11.079 -6.211 1.00 1.00 C ATOM 272 C GLY A 88 -9.147 11.992 -6.047 1.00 1.00 C ATOM 273 O GLY A 88 -9.305 13.210 -5.925 1.00 1.00 O ATOM 0 H GLY A 88 -9.842 9.099 -6.704 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.731 11.156 -7.237 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -11.171 11.445 -5.566 1.00 1.00 H new ATOM 277 N ARG A 89 -7.933 11.418 -6.027 1.00 1.00 N ATOM 278 CA ARG A 89 -6.647 12.121 -5.838 1.00 1.00 C ATOM 279 C ARG A 89 -5.682 11.804 -6.985 1.00 1.00 C ATOM 280 O ARG A 89 -5.619 10.663 -7.452 1.00 1.00 O ATOM 281 CB ARG A 89 -6.035 11.734 -4.477 1.00 1.00 C ATOM 282 CG ARG A 89 -6.905 12.182 -3.289 1.00 1.00 C ATOM 283 CD ARG A 89 -6.284 11.812 -1.933 1.00 1.00 C ATOM 284 NE ARG A 89 -4.994 12.498 -1.692 1.00 1.00 N ATOM 285 CZ ARG A 89 -4.806 13.714 -1.206 1.00 1.00 C ATOM 286 NH1 ARG A 89 -5.797 14.498 -0.881 1.00 1.00 N ATOM 287 NH2 ARG A 89 -3.599 14.171 -1.033 1.00 1.00 N ATOM 0 H ARG A 89 -7.812 10.412 -6.146 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.827 13.196 -5.845 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.901 10.653 -4.437 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.045 12.182 -4.387 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -7.051 13.261 -3.336 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -7.890 11.723 -3.371 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -6.982 12.068 -1.136 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -6.132 10.734 -1.889 1.00 1.00 H new ATOM 0 HE ARG A 89 -4.153 11.972 -1.928 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -6.759 14.180 -0.999 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -5.610 15.429 -0.509 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -2.795 13.591 -1.272 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -3.458 15.109 -0.658 1.00 1.00 H new ATOM 301 N GLY A 90 -4.936 12.812 -7.440 1.00 1.00 N ATOM 302 CA GLY A 90 -4.129 12.737 -8.665 1.00 1.00 C ATOM 303 C GLY A 90 -4.980 12.608 -9.942 1.00 1.00 C ATOM 304 O GLY A 90 -6.206 12.772 -9.912 1.00 1.00 O ATOM 0 H GLY A 90 -4.873 13.713 -6.966 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -3.507 13.629 -8.739 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.455 11.883 -8.597 1.00 1.00 H new ATOM 308 N ARG A 91 -4.335 12.324 -11.081 1.00 1.00 N ATOM 309 CA ARG A 91 -5.015 12.027 -12.359 1.00 1.00 C ATOM 310 C ARG A 91 -5.862 10.742 -12.257 1.00 1.00 C ATOM 311 O ARG A 91 -5.417 9.753 -11.673 1.00 1.00 O ATOM 312 CB ARG A 91 -3.960 11.949 -13.472 1.00 1.00 C ATOM 313 CG ARG A 91 -4.550 11.756 -14.879 1.00 1.00 C ATOM 314 CD ARG A 91 -3.442 11.786 -15.940 1.00 1.00 C ATOM 315 NE ARG A 91 -3.992 11.599 -17.299 1.00 1.00 N ATOM 316 CZ ARG A 91 -3.309 11.567 -18.431 1.00 1.00 C ATOM 317 NH1 ARG A 91 -2.014 11.711 -18.459 1.00 1.00 N ATOM 318 NH2 ARG A 91 -3.920 11.392 -19.568 1.00 1.00 N ATOM 0 H ARG A 91 -3.318 12.292 -11.147 1.00 1.00 H new ATOM 0 HA ARG A 91 -5.715 12.827 -12.600 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -3.366 12.863 -13.460 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.280 11.124 -13.258 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -5.082 10.806 -14.928 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -5.278 12.541 -15.084 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -2.912 12.737 -15.888 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -2.713 11.003 -15.730 1.00 1.00 H new ATOM 0 HE ARG A 91 -5.003 11.483 -17.371 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -1.498 11.853 -17.591 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.517 11.681 -19.349 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -4.933 11.278 -19.590 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -3.385 11.369 -20.436 1.00 1.00 H new ATOM 332 N GLN A 92 -7.064 10.750 -12.843 1.00 1.00 N ATOM 333 CA GLN A 92 -7.952 9.575 -12.903 1.00 1.00 C ATOM 334 C GLN A 92 -7.303 8.357 -13.607 1.00 1.00 C ATOM 335 O GLN A 92 -6.464 8.537 -14.496 1.00 1.00 O ATOM 336 CB GLN A 92 -9.279 9.937 -13.600 1.00 1.00 C ATOM 337 CG GLN A 92 -9.124 10.432 -15.051 1.00 1.00 C ATOM 338 CD GLN A 92 -10.430 10.334 -15.835 1.00 1.00 C ATOM 339 OE1 GLN A 92 -11.234 11.255 -15.878 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.684 9.222 -16.494 1.00 1.00 N ATOM 0 H GLN A 92 -7.455 11.577 -13.294 1.00 1.00 H new ATOM 0 HA GLN A 92 -8.144 9.282 -11.871 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.928 9.061 -13.596 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.782 10.709 -13.018 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -8.782 11.467 -15.046 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -8.355 9.845 -15.553 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.020 8.449 -16.464 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.545 9.135 -17.034 1.00 1.00 H new ATOM 349 N PRO A 93 -7.713 7.114 -13.285 1.00 1.00 N ATOM 350 CA PRO A 93 -7.321 5.926 -14.044 1.00 1.00 C ATOM 351 C PRO A 93 -8.058 5.848 -15.395 1.00 1.00 C ATOM 352 O PRO A 93 -9.101 6.478 -15.598 1.00 1.00 O ATOM 353 CB PRO A 93 -7.664 4.747 -13.132 1.00 1.00 C ATOM 354 CG PRO A 93 -8.855 5.256 -12.324 1.00 1.00 C ATOM 355 CD PRO A 93 -8.565 6.747 -12.165 1.00 1.00 C ATOM 0 HA PRO A 93 -6.262 5.936 -14.304 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.920 3.857 -13.706 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.826 4.481 -12.488 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.797 5.083 -12.845 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.928 4.756 -11.358 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.488 7.326 -12.171 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -8.069 6.948 -11.216 1.00 1.00 H new ATOM 363 N ALA A 94 -7.531 5.038 -16.321 1.00 1.00 N ATOM 364 CA ALA A 94 -8.090 4.875 -17.667 1.00 1.00 C ATOM 365 C ALA A 94 -9.486 4.212 -17.677 1.00 1.00 C ATOM 366 O ALA A 94 -10.358 4.620 -18.448 1.00 1.00 O ATOM 367 CB ALA A 94 -7.089 4.075 -18.509 1.00 1.00 C ATOM 0 H ALA A 94 -6.698 4.473 -16.155 1.00 1.00 H new ATOM 0 HA ALA A 94 -8.244 5.866 -18.094 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.485 3.942 -19.516 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -6.143 4.614 -18.560 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.926 3.099 -18.051 1.00 1.00 H new ATOM 373 N TRP A 95 -9.726 3.226 -16.798 1.00 1.00 N ATOM 374 CA TRP A 95 -11.013 2.516 -16.698 1.00 1.00 C ATOM 375 C TRP A 95 -12.196 3.420 -16.313 1.00 1.00 C ATOM 376 O TRP A 95 -13.339 3.088 -16.628 1.00 1.00 O ATOM 377 CB TRP A 95 -10.912 1.323 -15.735 1.00 1.00 C ATOM 378 CG TRP A 95 -10.283 1.558 -14.398 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.016 1.213 -14.068 1.00 1.00 C ATOM 380 CD2 TRP A 95 -10.895 2.077 -13.177 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.797 1.479 -12.734 1.00 1.00 N ATOM 382 CE2 TRP A 95 -9.930 1.977 -12.130 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.176 2.569 -12.828 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.210 2.343 -10.811 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.462 2.946 -11.504 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.489 2.828 -10.499 1.00 1.00 C ATOM 0 H TRP A 95 -9.028 2.896 -16.132 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.224 2.152 -17.703 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -11.919 0.940 -15.569 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.350 0.535 -16.236 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.288 0.793 -14.747 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -7.909 1.327 -12.255 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -12.941 2.656 -13.586 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.454 2.254 -10.044 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.441 3.330 -11.258 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.725 3.111 -9.484 1.00 1.00 H new ATOM 397 N LEU A 96 -11.938 4.578 -15.686 1.00 1.00 N ATOM 398 CA LEU A 96 -12.968 5.563 -15.331 1.00 1.00 C ATOM 399 C LEU A 96 -13.602 6.262 -16.560 1.00 1.00 C ATOM 400 O LEU A 96 -14.657 6.886 -16.436 1.00 1.00 O ATOM 401 CB LEU A 96 -12.348 6.595 -14.371 1.00 1.00 C ATOM 402 CG LEU A 96 -13.380 7.289 -13.466 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.774 6.377 -12.302 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.797 8.570 -12.879 1.00 1.00 C ATOM 0 H LEU A 96 -10.997 4.859 -15.409 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.787 5.032 -14.846 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.605 6.098 -13.747 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.821 7.351 -14.954 1.00 1.00 H new ATOM 0 HG LEU A 96 -14.253 7.516 -14.077 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.505 6.885 -11.673 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.209 5.457 -12.692 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -12.890 6.139 -11.711 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.540 9.049 -12.241 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.912 8.330 -12.289 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.521 9.248 -13.687 1.00 1.00 H new ATOM 416 N GLY A 97 -12.978 6.166 -17.745 1.00 1.00 N ATOM 417 CA GLY A 97 -13.448 6.799 -18.982 1.00 1.00 C ATOM 418 C GLY A 97 -13.764 8.295 -18.816 1.00 1.00 C ATOM 419 O GLY A 97 -12.944 9.049 -18.286 1.00 1.00 O ATOM 0 H GLY A 97 -12.116 5.635 -17.870 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.689 6.678 -19.755 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -14.342 6.282 -19.330 1.00 1.00 H new ATOM 423 N ASN A 98 -14.966 8.710 -19.244 1.00 1.00 N ATOM 424 CA ASN A 98 -15.470 10.091 -19.143 1.00 1.00 C ATOM 425 C ASN A 98 -16.849 10.185 -18.437 1.00 1.00 C ATOM 426 O ASN A 98 -17.511 11.223 -18.504 1.00 1.00 O ATOM 427 CB ASN A 98 -15.488 10.705 -20.559 1.00 1.00 C ATOM 428 CG ASN A 98 -14.094 10.857 -21.152 1.00 1.00 C ATOM 429 OD1 ASN A 98 -13.294 11.675 -20.720 1.00 1.00 O ATOM 430 ND2 ASN A 98 -13.758 10.092 -22.170 1.00 1.00 N ATOM 0 H ASN A 98 -15.635 8.077 -19.683 1.00 1.00 H new ATOM 0 HA ASN A 98 -14.799 10.666 -18.505 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -16.091 10.077 -21.215 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -15.970 11.682 -20.521 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -12.835 10.184 -22.594 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -14.421 9.408 -22.535 1.00 1.00 H new ATOM 437 N ASP A 99 -17.289 9.119 -17.757 1.00 1.00 N ATOM 438 CA ASP A 99 -18.579 9.040 -17.052 1.00 1.00 C ATOM 439 C ASP A 99 -18.482 8.150 -15.786 1.00 1.00 C ATOM 440 O ASP A 99 -18.858 6.972 -15.827 1.00 1.00 O ATOM 441 CB ASP A 99 -19.672 8.561 -18.023 1.00 1.00 C ATOM 442 CG ASP A 99 -21.062 8.480 -17.360 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.335 9.242 -16.401 1.00 1.00 O ATOM 444 OD2 ASP A 99 -21.905 7.671 -17.824 1.00 1.00 O ATOM 0 H ASP A 99 -16.743 8.261 -17.679 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.852 10.035 -16.701 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -19.719 9.240 -18.874 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.402 7.579 -18.412 1.00 1.00 H new ATOM 449 N PRO A 100 -17.937 8.673 -14.665 1.00 1.00 N ATOM 450 CA PRO A 100 -17.670 7.924 -13.424 1.00 1.00 C ATOM 451 C PRO A 100 -18.827 7.113 -12.818 1.00 1.00 C ATOM 452 O PRO A 100 -18.571 6.185 -12.054 1.00 1.00 O ATOM 453 CB PRO A 100 -17.158 8.956 -12.418 1.00 1.00 C ATOM 454 CG PRO A 100 -16.537 10.036 -13.296 1.00 1.00 C ATOM 455 CD PRO A 100 -17.433 10.034 -14.530 1.00 1.00 C ATOM 0 HA PRO A 100 -16.954 7.141 -13.675 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -17.967 9.354 -11.805 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.425 8.523 -11.737 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.535 11.007 -12.801 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.502 9.805 -13.549 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.253 10.743 -14.417 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.874 10.332 -15.417 1.00 1.00 H new ATOM 463 N ALA A 101 -20.090 7.431 -13.122 1.00 1.00 N ATOM 464 CA ALA A 101 -21.275 6.824 -12.502 1.00 1.00 C ATOM 465 C ALA A 101 -21.337 5.282 -12.567 1.00 1.00 C ATOM 466 O ALA A 101 -21.894 4.657 -11.660 1.00 1.00 O ATOM 467 CB ALA A 101 -22.517 7.453 -13.143 1.00 1.00 C ATOM 0 H ALA A 101 -20.323 8.134 -13.823 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.222 7.035 -11.434 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.414 7.020 -12.700 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.510 8.529 -12.970 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.511 7.258 -14.215 1.00 1.00 H new ATOM 473 N ALA A 102 -20.746 4.662 -13.596 1.00 1.00 N ATOM 474 CA ALA A 102 -20.708 3.203 -13.768 1.00 1.00 C ATOM 475 C ALA A 102 -19.795 2.458 -12.763 1.00 1.00 C ATOM 476 O ALA A 102 -19.976 1.257 -12.547 1.00 1.00 O ATOM 477 CB ALA A 102 -20.283 2.916 -15.212 1.00 1.00 C ATOM 0 H ALA A 102 -20.273 5.168 -14.345 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.706 2.818 -13.559 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.245 1.839 -15.373 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.004 3.360 -15.899 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.297 3.345 -15.393 1.00 1.00 H new ATOM 483 N PHE A 103 -18.829 3.153 -12.148 1.00 1.00 N ATOM 484 CA PHE A 103 -17.793 2.585 -11.256 1.00 1.00 C ATOM 485 C PHE A 103 -17.617 3.375 -9.942 1.00 1.00 C ATOM 486 O PHE A 103 -16.874 2.956 -9.056 1.00 1.00 O ATOM 487 CB PHE A 103 -16.451 2.403 -12.009 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.907 -13.439 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.451 4.291 -13.682 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.450 2.008 -14.523 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.546 4.770 -14.997 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.516 2.493 -15.841 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.567 3.875 -16.080 1.00 1.00 C ATOM 0 H PHE A 103 -18.739 4.163 -12.258 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.148 1.599 -10.956 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.669 2.915 -11.448 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.199 1.343 -12.012 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.399 4.986 -12.857 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.420 0.944 -14.341 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.603 5.833 -15.178 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.527 1.801 -16.670 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.622 4.249 -17.092 1.00 1.00 H new ATOM 503 N LEU A 104 -18.290 4.518 -9.781 1.00 1.00 N ATOM 504 CA LEU A 104 -18.400 5.260 -8.521 1.00 1.00 C ATOM 505 C LEU A 104 -18.945 4.343 -7.411 1.00 1.00 C ATOM 506 O LEU A 104 -19.968 3.680 -7.605 1.00 1.00 O ATOM 507 CB LEU A 104 -19.337 6.467 -8.739 1.00 1.00 C ATOM 508 CG LEU A 104 -18.610 7.818 -8.781 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.583 8.926 -9.180 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.001 8.195 -7.423 1.00 1.00 C ATOM 0 H LEU A 104 -18.789 4.967 -10.549 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.417 5.615 -8.211 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.880 6.329 -9.674 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.078 6.489 -7.940 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.808 7.716 -9.512 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.057 9.880 -9.207 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.995 8.711 -10.166 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.393 8.979 -8.452 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.498 9.158 -7.505 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.791 8.261 -6.675 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.281 7.434 -7.123 1.00 1.00 H new ATOM 522 N ILE A 105 -18.299 4.324 -6.243 1.00 1.00 N ATOM 523 CA ILE A 105 -18.831 3.619 -5.067 1.00 1.00 C ATOM 524 C ILE A 105 -20.066 4.384 -4.567 1.00 1.00 C ATOM 525 O ILE A 105 -19.989 5.569 -4.232 1.00 1.00 O ATOM 526 CB ILE A 105 -17.759 3.413 -3.974 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.556 2.617 -4.530 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.413 2.644 -2.808 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.364 2.617 -3.571 1.00 1.00 C ATOM 0 H ILE A 105 -17.405 4.789 -6.083 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.132 2.609 -5.346 1.00 1.00 H new ATOM 0 HB ILE A 105 -17.386 4.379 -3.633 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -16.862 1.589 -4.725 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.251 3.045 -5.485 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.677 2.484 -2.020 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -19.248 3.223 -2.413 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.777 1.681 -3.166 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.546 2.045 -4.008 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -15.037 3.642 -3.396 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.659 2.164 -2.624 1.00 1.00 H new ATOM 541 N GLN A 106 -21.216 3.707 -4.570 1.00 1.00 N ATOM 542 CA GLN A 106 -22.547 4.284 -4.338 1.00 1.00 C ATOM 543 C GLN A 106 -23.440 3.312 -3.532 1.00 1.00 C ATOM 544 O GLN A 106 -23.245 2.095 -3.627 1.00 1.00 O ATOM 545 CB GLN A 106 -23.159 4.672 -5.705 1.00 1.00 C ATOM 546 CG GLN A 106 -23.405 3.489 -6.663 1.00 1.00 C ATOM 547 CD GLN A 106 -23.568 3.952 -8.113 1.00 1.00 C ATOM 548 OE1 GLN A 106 -24.655 4.255 -8.586 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.493 4.018 -8.870 1.00 1.00 N ATOM 0 H GLN A 106 -21.250 2.702 -4.741 1.00 1.00 H new ATOM 0 HA GLN A 106 -22.469 5.185 -3.730 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -24.106 5.183 -5.531 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.496 5.386 -6.194 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.572 2.789 -6.597 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -24.300 2.950 -6.352 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -21.582 3.768 -8.485 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -22.571 4.320 -9.841 1.00 1.00 H new ATOM 558 N PRO A 107 -24.402 3.805 -2.725 1.00 1.00 N ATOM 559 CA PRO A 107 -25.212 2.955 -1.855 1.00 1.00 C ATOM 560 C PRO A 107 -26.173 2.059 -2.651 1.00 1.00 C ATOM 561 O PRO A 107 -26.850 2.505 -3.581 1.00 1.00 O ATOM 562 CB PRO A 107 -25.965 3.916 -0.928 1.00 1.00 C ATOM 563 CG PRO A 107 -26.051 5.212 -1.732 1.00 1.00 C ATOM 564 CD PRO A 107 -24.746 5.208 -2.530 1.00 1.00 C ATOM 0 HA PRO A 107 -24.588 2.262 -1.291 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -26.955 3.535 -0.677 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -25.433 4.064 0.012 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -26.924 5.225 -2.385 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -26.125 6.085 -1.084 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -24.871 5.716 -3.486 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -23.957 5.733 -1.991 1.00 1.00 H new ATOM 572 N ASP A 108 -26.247 0.784 -2.260 1.00 1.00 N ATOM 573 CA ASP A 108 -27.209 -0.185 -2.797 1.00 1.00 C ATOM 574 C ASP A 108 -28.682 0.183 -2.503 1.00 1.00 C ATOM 575 O ASP A 108 -29.580 -0.119 -3.295 1.00 1.00 O ATOM 576 CB ASP A 108 -26.878 -1.573 -2.233 1.00 1.00 C ATOM 577 CG ASP A 108 -27.758 -2.673 -2.853 1.00 1.00 C ATOM 578 OD1 ASP A 108 -27.565 -2.998 -4.051 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.620 -3.240 -2.138 1.00 1.00 O ATOM 0 H ASP A 108 -25.631 0.389 -1.550 1.00 1.00 H new ATOM 0 HA ASP A 108 -27.114 -0.178 -3.883 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -25.829 -1.800 -2.421 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -27.014 -1.567 -1.152 1.00 1.00 H new ATOM 584 N LEU A 109 -28.922 0.848 -1.364 1.00 1.00 N ATOM 585 CA LEU A 109 -30.232 1.306 -0.902 1.00 1.00 C ATOM 586 C LEU A 109 -30.829 2.406 -1.819 1.00 1.00 C ATOM 587 O LEU A 109 -30.074 3.194 -2.404 1.00 1.00 O ATOM 588 CB LEU A 109 -30.117 1.832 0.551 1.00 1.00 C ATOM 589 CG LEU A 109 -29.990 0.799 1.693 1.00 1.00 C ATOM 590 CD1 LEU A 109 -31.194 -0.140 1.771 1.00 1.00 C ATOM 591 CD2 LEU A 109 -28.723 -0.053 1.626 1.00 1.00 C ATOM 0 H LEU A 109 -28.174 1.090 -0.715 1.00 1.00 H new ATOM 0 HA LEU A 109 -30.910 0.454 -0.938 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -29.249 2.490 0.599 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.995 2.446 0.753 1.00 1.00 H new ATOM 0 HG LEU A 109 -29.940 1.416 2.590 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -31.053 -0.845 2.590 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -32.099 0.442 1.945 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -31.290 -0.687 0.833 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -28.710 -0.752 2.462 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -28.707 -0.609 0.688 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -27.847 0.593 1.680 1.00 1.00 H new ATOM 603 N PRO A 110 -32.171 2.525 -1.911 1.00 1.00 N ATOM 604 CA PRO A 110 -32.838 3.588 -2.669 1.00 1.00 C ATOM 605 C PRO A 110 -32.629 4.979 -2.046 1.00 1.00 C ATOM 606 O PRO A 110 -32.397 5.129 -0.842 1.00 1.00 O ATOM 607 CB PRO A 110 -34.319 3.195 -2.701 1.00 1.00 C ATOM 608 CG PRO A 110 -34.502 2.379 -1.425 1.00 1.00 C ATOM 609 CD PRO A 110 -33.159 1.663 -1.276 1.00 1.00 C ATOM 0 HA PRO A 110 -32.420 3.674 -3.672 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -34.966 4.072 -2.712 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -34.559 2.610 -3.589 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -34.717 3.016 -0.567 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -35.328 1.673 -1.513 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -32.918 1.501 -0.225 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -33.185 0.683 -1.752 1.00 1.00 H new ATOM 617 N ALA A 111 -32.731 6.009 -2.892 1.00 1.00 N ATOM 618 CA ALA A 111 -32.674 7.419 -2.490 1.00 1.00 C ATOM 619 C ALA A 111 -33.865 7.843 -1.599 1.00 1.00 C ATOM 620 O ALA A 111 -34.901 7.174 -1.545 1.00 1.00 O ATOM 621 CB ALA A 111 -32.600 8.275 -3.765 1.00 1.00 C ATOM 0 H ALA A 111 -32.858 5.884 -3.896 1.00 1.00 H new ATOM 0 HA ALA A 111 -31.787 7.571 -1.875 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -32.557 9.330 -3.493 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -31.707 8.009 -4.330 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -33.484 8.094 -4.377 1.00 1.00 H new ATOM 627 N ILE A 112 -33.748 9.009 -0.948 1.00 1.00 N ATOM 628 CA ILE A 112 -34.785 9.648 -0.109 1.00 1.00 C ATOM 629 C ILE A 112 -35.852 10.377 -0.951 1.00 1.00 C ATOM 630 O ILE A 112 -36.170 11.556 -0.793 1.00 1.00 O ATOM 631 CB ILE A 112 -34.111 10.469 1.021 1.00 1.00 C ATOM 632 CG1 ILE A 112 -35.069 10.962 2.129 1.00 1.00 C ATOM 633 CG2 ILE A 112 -33.267 11.651 0.510 1.00 1.00 C ATOM 634 CD1 ILE A 112 -35.918 9.856 2.771 1.00 1.00 C ATOM 0 H ILE A 112 -32.891 9.561 -0.991 1.00 1.00 H new ATOM 0 HA ILE A 112 -35.376 8.889 0.403 1.00 1.00 H new ATOM 0 HB ILE A 112 -33.444 9.735 1.473 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -34.484 11.452 2.907 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -35.734 11.716 1.708 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -32.828 12.177 1.357 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -32.473 11.278 -0.137 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -33.902 12.335 -0.053 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -36.561 10.289 3.537 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -36.533 9.380 2.007 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -35.263 9.112 3.225 1.00 1.00 H new ATOM 646 N LEU A 113 -36.386 9.616 -1.905 1.00 1.00 N ATOM 647 CA LEU A 113 -37.449 10.004 -2.839 1.00 1.00 C ATOM 648 C LEU A 113 -38.827 10.193 -2.155 1.00 1.00 C ATOM 649 O LEU A 113 -39.687 10.907 -2.680 1.00 1.00 O ATOM 650 CB LEU A 113 -37.500 8.926 -3.943 1.00 1.00 C ATOM 651 CG LEU A 113 -38.463 9.202 -5.116 1.00 1.00 C ATOM 652 CD1 LEU A 113 -38.118 10.487 -5.871 1.00 1.00 C ATOM 653 CD2 LEU A 113 -38.402 8.041 -6.110 1.00 1.00 C ATOM 0 H LEU A 113 -36.073 8.657 -2.058 1.00 1.00 H new ATOM 0 HA LEU A 113 -37.219 10.982 -3.261 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -36.495 8.800 -4.346 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -37.781 7.978 -3.484 1.00 1.00 H new ATOM 0 HG LEU A 113 -39.459 9.312 -4.687 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -38.827 10.632 -6.686 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -38.171 11.335 -5.189 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -37.110 10.411 -6.277 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -39.082 8.236 -6.939 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -37.386 7.941 -6.491 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -38.695 7.118 -5.610 1.00 1.00 H new ATOM 665 N GLU A 114 -39.033 9.556 -0.995 1.00 1.00 N ATOM 666 CA GLU A 114 -40.264 9.614 -0.174 1.00 1.00 C ATOM 667 C GLU A 114 -40.703 11.039 0.230 1.00 1.00 C ATOM 668 O GLU A 114 -41.894 11.371 0.018 1.00 1.00 O ATOM 669 CB GLU A 114 -40.127 8.729 1.072 1.00 1.00 C ATOM 670 CG GLU A 114 -39.848 7.249 0.762 1.00 1.00 C ATOM 671 CD GLU A 114 -39.868 6.392 2.050 1.00 1.00 C ATOM 672 OE1 GLU A 114 -38.807 6.236 2.704 1.00 1.00 O ATOM 673 OE2 GLU A 114 -40.944 5.856 2.420 1.00 1.00 O ATOM 0 H GLU A 114 -38.319 8.958 -0.579 1.00 1.00 H new ATOM 0 HA GLU A 114 -41.055 9.233 -0.819 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -39.320 9.117 1.694 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -41.043 8.800 1.658 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -40.595 6.875 0.062 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -38.878 7.154 0.274 1.00 1.00 H new TER 680 GLU A 114