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 -63:sc= 2.02 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -165:sc= 0.881 (180deg=0) 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= -0.0228 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 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 106 GLN : amide:sc= 0.79 K(o=0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -9.631 7.766 13.226 1.00 1.00 N ATOM 2 CA MET A 71 -9.999 8.310 11.883 1.00 1.00 C ATOM 3 C MET A 71 -9.632 7.310 10.775 1.00 1.00 C ATOM 4 O MET A 71 -8.646 6.582 10.896 1.00 1.00 O ATOM 5 CB MET A 71 -9.345 9.683 11.592 1.00 1.00 C ATOM 6 CG MET A 71 -9.875 10.826 12.476 1.00 1.00 C ATOM 7 SD MET A 71 -9.170 12.451 12.070 1.00 1.00 S ATOM 8 CE MET A 71 -10.049 13.476 13.284 1.00 1.00 C ATOM 0 HA MET A 71 -11.078 8.462 11.895 1.00 1.00 H new ATOM 0 HB2 MET A 71 -8.267 9.598 11.732 1.00 1.00 H new ATOM 0 HB3 MET A 71 -9.511 9.939 10.546 1.00 1.00 H new ATOM 0 HG2 MET A 71 -10.959 10.876 12.379 1.00 1.00 H new ATOM 0 HG3 MET A 71 -9.659 10.597 13.519 1.00 1.00 H new ATOM 0 HE1 MET A 71 -9.736 14.515 13.178 1.00 1.00 H new ATOM 0 HE2 MET A 71 -11.123 13.401 13.114 1.00 1.00 H new ATOM 0 HE3 MET A 71 -9.816 13.128 14.290 1.00 1.00 H new ATOM 20 N SER A 72 -10.421 7.265 9.695 1.00 1.00 N ATOM 21 CA SER A 72 -10.234 6.364 8.539 1.00 1.00 C ATOM 22 C SER A 72 -10.772 6.968 7.227 1.00 1.00 C ATOM 23 O SER A 72 -11.464 7.990 7.234 1.00 1.00 O ATOM 24 CB SER A 72 -10.915 5.012 8.824 1.00 1.00 C ATOM 25 OG SER A 72 -12.308 5.177 9.063 1.00 1.00 O ATOM 0 H SER A 72 -11.235 7.872 9.593 1.00 1.00 H new ATOM 0 HA SER A 72 -9.162 6.219 8.403 1.00 1.00 H new ATOM 0 HB2 SER A 72 -10.766 4.341 7.978 1.00 1.00 H new ATOM 0 HB3 SER A 72 -10.448 4.542 9.690 1.00 1.00 H new ATOM 0 HG SER A 72 -12.715 4.303 9.239 1.00 1.00 H new ATOM 31 N THR A 73 -10.448 6.335 6.093 1.00 1.00 N ATOM 32 CA THR A 73 -10.816 6.768 4.728 1.00 1.00 C ATOM 33 C THR A 73 -11.251 5.586 3.841 1.00 1.00 C ATOM 34 O THR A 73 -11.037 4.420 4.190 1.00 1.00 O ATOM 35 CB THR A 73 -9.679 7.537 4.043 1.00 1.00 C ATOM 36 OG1 THR A 73 -8.568 6.696 3.794 1.00 1.00 O ATOM 37 CG2 THR A 73 -9.186 8.756 4.829 1.00 1.00 C ATOM 0 H THR A 73 -9.902 5.474 6.095 1.00 1.00 H new ATOM 0 HA THR A 73 -11.666 7.439 4.847 1.00 1.00 H new ATOM 0 HB THR A 73 -10.114 7.894 3.110 1.00 1.00 H new ATOM 0 HG1 THR A 73 -7.859 7.212 3.355 1.00 1.00 H new ATOM 0 HG21 THR A 73 -8.383 9.244 4.277 1.00 1.00 H new ATOM 0 HG22 THR A 73 -10.009 9.457 4.967 1.00 1.00 H new ATOM 0 HG23 THR A 73 -8.815 8.435 5.803 1.00 1.00 H new ATOM 45 N VAL A 74 -11.882 5.875 2.692 1.00 1.00 N ATOM 46 CA VAL A 74 -12.355 4.876 1.710 1.00 1.00 C ATOM 47 C VAL A 74 -12.226 5.406 0.265 1.00 1.00 C ATOM 48 O VAL A 74 -12.389 6.612 0.046 1.00 1.00 O ATOM 49 CB VAL A 74 -13.800 4.441 2.053 1.00 1.00 C ATOM 50 CG1 VAL A 74 -14.812 5.595 2.058 1.00 1.00 C ATOM 51 CG2 VAL A 74 -14.366 3.316 1.180 1.00 1.00 C ATOM 0 H VAL A 74 -12.085 6.834 2.409 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.720 3.992 1.770 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.678 4.057 3.066 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -15.801 5.210 2.307 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -14.514 6.337 2.799 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -14.840 6.058 1.072 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -15.382 3.084 1.499 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -14.377 3.635 0.138 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.742 2.428 1.281 1.00 1.00 H new ATOM 61 N PRO A 75 -11.917 4.546 -0.731 1.00 1.00 N ATOM 62 CA PRO A 75 -11.974 4.881 -2.159 1.00 1.00 C ATOM 63 C PRO A 75 -13.310 5.481 -2.632 1.00 1.00 C ATOM 64 O PRO A 75 -14.351 5.360 -1.982 1.00 1.00 O ATOM 65 CB PRO A 75 -11.639 3.582 -2.901 1.00 1.00 C ATOM 66 CG PRO A 75 -10.820 2.780 -1.893 1.00 1.00 C ATOM 67 CD PRO A 75 -11.439 3.181 -0.555 1.00 1.00 C ATOM 0 HA PRO A 75 -11.263 5.680 -2.370 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.542 3.047 -3.197 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -11.071 3.777 -3.811 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -10.900 1.707 -2.070 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -9.761 3.033 -1.940 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.257 2.512 -0.287 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.704 3.125 0.248 1.00 1.00 H new ATOM 75 N LYS A 76 -13.271 6.083 -3.828 1.00 1.00 N ATOM 76 CA LYS A 76 -14.407 6.736 -4.516 1.00 1.00 C ATOM 77 C LYS A 76 -14.944 5.911 -5.696 1.00 1.00 C ATOM 78 O LYS A 76 -16.127 5.995 -6.021 1.00 1.00 O ATOM 79 CB LYS A 76 -14.006 8.172 -4.900 1.00 1.00 C ATOM 80 CG LYS A 76 -15.161 8.994 -5.493 1.00 1.00 C ATOM 81 CD LYS A 76 -14.790 10.482 -5.579 1.00 1.00 C ATOM 82 CE LYS A 76 -15.878 11.267 -6.330 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.636 12.738 -6.278 1.00 1.00 N ATOM 0 H LYS A 76 -12.410 6.134 -4.372 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.251 6.792 -3.829 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.624 8.683 -4.016 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.191 8.132 -5.622 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.407 8.619 -6.486 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.052 8.873 -4.877 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.666 10.890 -4.576 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.834 10.595 -6.090 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.910 10.940 -7.369 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.853 11.043 -5.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.391 13.232 -6.795 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.631 13.054 -5.287 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.717 12.954 -6.715 1.00 1.00 H new ATOM 97 N TYR A 77 -14.117 5.046 -6.285 1.00 1.00 N ATOM 98 CA TYR A 77 -14.437 4.273 -7.490 1.00 1.00 C ATOM 99 C TYR A 77 -13.844 2.860 -7.402 1.00 1.00 C ATOM 100 O TYR A 77 -12.738 2.697 -6.877 1.00 1.00 O ATOM 101 CB TYR A 77 -13.837 4.999 -8.710 1.00 1.00 C ATOM 102 CG TYR A 77 -14.088 6.493 -8.821 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.170 7.403 -8.263 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.193 6.978 -9.540 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.340 8.788 -8.450 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.337 8.360 -9.774 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.409 9.271 -9.236 1.00 1.00 C ATOM 108 OH TYR A 77 -14.557 10.606 -9.467 1.00 1.00 O ATOM 0 H TYR A 77 -13.180 4.857 -5.929 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.520 4.189 -7.585 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.759 4.837 -8.703 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.225 4.523 -9.611 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.332 7.037 -7.689 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.935 6.289 -9.915 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.652 9.482 -7.991 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.163 8.722 -10.369 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.346 10.755 -10.029 1.00 1.00 H new ATOM 118 N ARG A 78 -14.519 1.853 -7.977 1.00 1.00 N ATOM 119 CA ARG A 78 -13.980 0.488 -8.126 1.00 1.00 C ATOM 120 C ARG A 78 -14.432 -0.186 -9.428 1.00 1.00 C ATOM 121 O ARG A 78 -15.607 -0.494 -9.600 1.00 1.00 O ATOM 122 CB ARG A 78 -14.343 -0.369 -6.898 1.00 1.00 C ATOM 123 CG ARG A 78 -13.563 -1.694 -6.918 1.00 1.00 C ATOM 124 CD ARG A 78 -13.697 -2.482 -5.609 1.00 1.00 C ATOM 125 NE ARG A 78 -12.632 -3.503 -5.515 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.541 -4.495 -4.648 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.453 -4.723 -3.746 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.506 -5.284 -4.680 1.00 1.00 N ATOM 0 H ARG A 78 -15.460 1.961 -8.355 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.895 0.573 -8.186 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.116 0.180 -5.984 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.414 -0.571 -6.891 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.920 -2.308 -7.745 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.509 -1.487 -7.106 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.635 -1.802 -4.759 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.675 -2.961 -5.563 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.879 -3.433 -6.200 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.277 -4.124 -3.691 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.343 -5.501 -3.095 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.772 -5.134 -5.372 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.429 -6.052 -4.013 1.00 1.00 H new ATOM 142 N ASP A 79 -13.478 -0.448 -10.316 1.00 1.00 N ATOM 143 CA ASP A 79 -13.660 -1.118 -11.607 1.00 1.00 C ATOM 144 C ASP A 79 -14.310 -2.518 -11.449 1.00 1.00 C ATOM 145 O ASP A 79 -13.695 -3.396 -10.833 1.00 1.00 O ATOM 146 CB ASP A 79 -12.281 -1.284 -12.261 1.00 1.00 C ATOM 147 CG ASP A 79 -12.343 -2.202 -13.488 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.162 -1.939 -14.399 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.611 -3.222 -13.500 1.00 1.00 O ATOM 0 H ASP A 79 -12.506 -0.187 -10.150 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.324 -0.509 -12.220 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.898 -0.307 -12.556 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.580 -1.695 -11.534 1.00 1.00 H new ATOM 154 N PRO A 80 -15.505 -2.784 -12.009 1.00 1.00 N ATOM 155 CA PRO A 80 -16.171 -4.080 -11.870 1.00 1.00 C ATOM 156 C PRO A 80 -15.511 -5.210 -12.683 1.00 1.00 C ATOM 157 O PRO A 80 -15.718 -6.385 -12.365 1.00 1.00 O ATOM 158 CB PRO A 80 -17.614 -3.837 -12.321 1.00 1.00 C ATOM 159 CG PRO A 80 -17.488 -2.689 -13.320 1.00 1.00 C ATOM 160 CD PRO A 80 -16.360 -1.850 -12.726 1.00 1.00 C ATOM 0 HA PRO A 80 -16.105 -4.429 -10.840 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.045 -4.725 -12.783 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.257 -3.570 -11.482 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.243 -3.047 -14.320 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.415 -2.121 -13.403 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.804 -1.333 -13.508 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.753 -1.086 -12.055 1.00 1.00 H new ATOM 168 N ALA A 81 -14.730 -4.888 -13.722 1.00 1.00 N ATOM 169 CA ALA A 81 -14.115 -5.878 -14.606 1.00 1.00 C ATOM 170 C ALA A 81 -12.933 -6.633 -13.959 1.00 1.00 C ATOM 171 O ALA A 81 -12.791 -7.841 -14.167 1.00 1.00 O ATOM 172 CB ALA A 81 -13.679 -5.162 -15.891 1.00 1.00 C ATOM 0 H ALA A 81 -14.507 -3.925 -13.972 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.855 -6.648 -14.824 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.216 -5.880 -16.568 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.550 -4.717 -16.373 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -12.961 -4.380 -15.646 1.00 1.00 H new ATOM 178 N THR A 82 -12.106 -5.938 -13.166 1.00 1.00 N ATOM 179 CA THR A 82 -10.853 -6.470 -12.580 1.00 1.00 C ATOM 180 C THR A 82 -10.639 -6.135 -11.095 1.00 1.00 C ATOM 181 O THR A 82 -9.744 -6.701 -10.464 1.00 1.00 O ATOM 182 CB THR A 82 -9.620 -6.046 -13.380 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.382 -4.656 -13.346 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.708 -6.500 -14.830 1.00 1.00 C ATOM 0 H THR A 82 -12.287 -4.969 -12.904 1.00 1.00 H new ATOM 0 HA THR A 82 -10.979 -7.551 -12.640 1.00 1.00 H new ATOM 0 HB THR A 82 -8.781 -6.541 -12.890 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.134 -4.185 -13.761 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.814 -6.180 -15.366 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.784 -7.587 -14.867 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.589 -6.058 -15.297 1.00 1.00 H new ATOM 192 N GLY A 83 -11.445 -5.237 -10.512 1.00 1.00 N ATOM 193 CA GLY A 83 -11.444 -4.930 -9.072 1.00 1.00 C ATOM 194 C GLY A 83 -10.566 -3.742 -8.649 1.00 1.00 C ATOM 195 O GLY A 83 -10.492 -3.459 -7.450 1.00 1.00 O ATOM 0 H GLY A 83 -12.130 -4.692 -11.037 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.469 -4.731 -8.760 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.112 -5.816 -8.530 1.00 1.00 H new ATOM 199 N LYS A 84 -9.906 -3.052 -9.593 1.00 1.00 N ATOM 200 CA LYS A 84 -9.049 -1.869 -9.350 1.00 1.00 C ATOM 201 C LYS A 84 -9.818 -0.723 -8.686 1.00 1.00 C ATOM 202 O LYS A 84 -10.997 -0.537 -8.960 1.00 1.00 O ATOM 203 CB LYS A 84 -8.435 -1.385 -10.673 1.00 1.00 C ATOM 204 CG LYS A 84 -7.474 -2.431 -11.249 1.00 1.00 C ATOM 205 CD LYS A 84 -6.718 -1.870 -12.466 1.00 1.00 C ATOM 206 CE LYS A 84 -5.912 -2.957 -13.194 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.755 -3.739 -14.146 1.00 1.00 N ATOM 0 H LYS A 84 -9.952 -3.306 -10.580 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.259 -2.176 -8.664 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.228 -1.180 -11.392 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.903 -0.448 -10.509 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.762 -2.737 -10.483 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.031 -3.321 -11.541 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.429 -1.421 -13.159 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.045 -1.076 -12.141 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.088 -2.494 -13.737 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.472 -3.633 -12.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.253 -4.607 -14.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -7.655 -3.989 -13.688 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -6.945 -3.166 -14.993 1.00 1.00 H new ATOM 221 N THR A 85 -9.148 0.088 -7.870 1.00 1.00 N ATOM 222 CA THR A 85 -9.755 1.195 -7.093 1.00 1.00 C ATOM 223 C THR A 85 -9.085 2.551 -7.339 1.00 1.00 C ATOM 224 O THR A 85 -7.911 2.621 -7.712 1.00 1.00 O ATOM 225 CB THR A 85 -9.715 0.903 -5.579 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.414 0.518 -5.180 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.687 -0.202 -5.170 1.00 1.00 C ATOM 0 H THR A 85 -8.143 0.001 -7.719 1.00 1.00 H new ATOM 0 HA THR A 85 -10.785 1.255 -7.444 1.00 1.00 H new ATOM 0 HB THR A 85 -10.011 1.828 -5.084 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.407 0.338 -4.217 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.618 -0.367 -4.095 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.704 0.094 -5.427 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.433 -1.123 -5.696 1.00 1.00 H new ATOM 235 N TRP A 86 -9.832 3.636 -7.100 1.00 1.00 N ATOM 236 CA TRP A 86 -9.325 5.020 -7.094 1.00 1.00 C ATOM 237 C TRP A 86 -10.134 5.901 -6.123 1.00 1.00 C ATOM 238 O TRP A 86 -11.237 5.523 -5.724 1.00 1.00 O ATOM 239 CB TRP A 86 -9.303 5.561 -8.535 1.00 1.00 C ATOM 240 CG TRP A 86 -8.680 6.915 -8.697 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.434 7.266 -8.300 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.269 8.129 -9.254 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.244 8.617 -8.519 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.354 9.207 -9.074 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.505 8.435 -9.853 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.682 10.534 -9.394 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.851 9.763 -10.165 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.958 10.812 -9.907 1.00 1.00 C ATOM 0 H TRP A 86 -10.831 3.578 -6.900 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.300 5.039 -6.723 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.764 4.853 -9.164 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.327 5.603 -8.907 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.702 6.594 -7.877 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.383 9.116 -8.296 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.199 7.638 -10.077 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.964 11.328 -9.248 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.813 9.976 -10.607 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.252 11.833 -10.103 1.00 1.00 H new ATOM 259 N SER A 87 -9.631 7.082 -5.746 1.00 1.00 N ATOM 260 CA SER A 87 -10.186 7.904 -4.645 1.00 1.00 C ATOM 261 C SER A 87 -10.350 9.411 -4.905 1.00 1.00 C ATOM 262 O SER A 87 -10.691 10.155 -3.981 1.00 1.00 O ATOM 263 CB SER A 87 -9.296 7.685 -3.411 1.00 1.00 C ATOM 264 OG SER A 87 -7.977 8.138 -3.686 1.00 1.00 O ATOM 0 H SER A 87 -8.819 7.505 -6.196 1.00 1.00 H new ATOM 0 HA SER A 87 -11.212 7.561 -4.513 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.705 8.223 -2.556 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.280 6.628 -3.145 1.00 1.00 H new ATOM 0 HG SER A 87 -7.412 7.999 -2.897 1.00 1.00 H new ATOM 270 N GLY A 88 -10.151 9.887 -6.140 1.00 1.00 N ATOM 271 CA GLY A 88 -10.326 11.313 -6.467 1.00 1.00 C ATOM 272 C GLY A 88 -9.084 12.183 -6.235 1.00 1.00 C ATOM 273 O GLY A 88 -9.211 13.403 -6.115 1.00 1.00 O ATOM 0 H GLY A 88 -9.869 9.308 -6.931 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -10.622 11.398 -7.513 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -11.147 11.710 -5.870 1.00 1.00 H new ATOM 277 N ARG A 89 -7.889 11.579 -6.139 1.00 1.00 N ATOM 278 CA ARG A 89 -6.582 12.243 -5.925 1.00 1.00 C ATOM 279 C ARG A 89 -5.555 11.762 -6.958 1.00 1.00 C ATOM 280 O ARG A 89 -5.568 10.597 -7.355 1.00 1.00 O ATOM 281 CB ARG A 89 -6.076 11.953 -4.498 1.00 1.00 C ATOM 282 CG ARG A 89 -6.919 12.515 -3.335 1.00 1.00 C ATOM 283 CD ARG A 89 -6.850 14.042 -3.168 1.00 1.00 C ATOM 284 NE ARG A 89 -7.667 14.756 -4.165 1.00 1.00 N ATOM 285 CZ ARG A 89 -7.693 16.052 -4.416 1.00 1.00 C ATOM 286 NH1 ARG A 89 -6.966 16.904 -3.750 1.00 1.00 N ATOM 287 NH2 ARG A 89 -8.460 16.506 -5.364 1.00 1.00 N ATOM 0 H ARG A 89 -7.797 10.566 -6.211 1.00 1.00 H new ATOM 0 HA ARG A 89 -6.713 13.318 -6.047 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -6.005 10.872 -4.375 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -5.065 12.351 -4.408 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -7.959 12.227 -3.486 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -6.590 12.047 -2.407 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -7.188 14.310 -2.167 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -5.813 14.367 -3.253 1.00 1.00 H new ATOM 0 HE ARG A 89 -8.289 14.178 -4.731 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -6.350 16.577 -3.006 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -7.013 17.898 -3.973 1.00 1.00 H new ATOM 0 HH21 ARG A 89 -9.035 15.862 -5.907 1.00 1.00 H new ATOM 0 HH22 ARG A 89 -8.486 17.506 -5.564 1.00 1.00 H new ATOM 301 N GLY A 90 -4.654 12.653 -7.386 1.00 1.00 N ATOM 302 CA GLY A 90 -3.754 12.405 -8.523 1.00 1.00 C ATOM 303 C GLY A 90 -4.501 12.292 -9.863 1.00 1.00 C ATOM 304 O GLY A 90 -5.686 12.627 -9.963 1.00 1.00 O ATOM 0 H GLY A 90 -4.526 13.568 -6.955 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -3.025 13.213 -8.586 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.196 11.486 -8.345 1.00 1.00 H new ATOM 308 N ARG A 91 -3.810 11.823 -10.910 1.00 1.00 N ATOM 309 CA ARG A 91 -4.426 11.522 -12.219 1.00 1.00 C ATOM 310 C ARG A 91 -5.394 10.330 -12.122 1.00 1.00 C ATOM 311 O ARG A 91 -5.088 9.328 -11.470 1.00 1.00 O ATOM 312 CB ARG A 91 -3.351 11.244 -13.279 1.00 1.00 C ATOM 313 CG ARG A 91 -2.414 12.441 -13.518 1.00 1.00 C ATOM 314 CD ARG A 91 -1.432 12.187 -14.669 1.00 1.00 C ATOM 315 NE ARG A 91 -0.514 11.064 -14.386 1.00 1.00 N ATOM 316 CZ ARG A 91 0.619 11.099 -13.703 1.00 1.00 C ATOM 317 NH1 ARG A 91 1.077 12.195 -13.163 1.00 1.00 N ATOM 318 NH2 ARG A 91 1.321 10.013 -13.544 1.00 1.00 N ATOM 0 H ARG A 91 -2.807 11.640 -10.878 1.00 1.00 H new ATOM 0 HA ARG A 91 -4.996 12.401 -12.521 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -2.759 10.383 -12.970 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.836 10.977 -14.218 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -3.009 13.327 -13.739 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -1.856 12.651 -12.606 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -1.991 11.975 -15.580 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -0.851 13.090 -14.854 1.00 1.00 H new ATOM 0 HE ARG A 91 -0.786 10.155 -14.761 1.00 1.00 H new ATOM 0 HH11 ARG A 91 0.557 13.067 -13.260 1.00 1.00 H new ATOM 0 HH12 ARG A 91 1.955 12.180 -12.644 1.00 1.00 H new ATOM 0 HH21 ARG A 91 0.998 9.133 -13.946 1.00 1.00 H new ATOM 0 HH22 ARG A 91 2.194 10.043 -13.017 1.00 1.00 H new ATOM 332 N GLN A 92 -6.539 10.421 -12.805 1.00 1.00 N ATOM 333 CA GLN A 92 -7.506 9.318 -12.919 1.00 1.00 C ATOM 334 C GLN A 92 -6.925 8.078 -13.639 1.00 1.00 C ATOM 335 O GLN A 92 -6.057 8.230 -14.509 1.00 1.00 O ATOM 336 CB GLN A 92 -8.785 9.804 -13.625 1.00 1.00 C ATOM 337 CG GLN A 92 -8.591 10.301 -15.068 1.00 1.00 C ATOM 338 CD GLN A 92 -9.919 10.686 -15.724 1.00 1.00 C ATOM 339 OE1 GLN A 92 -10.624 11.587 -15.289 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.311 10.026 -16.796 1.00 1.00 N ATOM 0 H GLN A 92 -6.826 11.266 -13.299 1.00 1.00 H new ATOM 0 HA GLN A 92 -7.748 9.002 -11.904 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -9.508 8.988 -13.633 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.221 10.611 -13.036 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -7.923 11.162 -15.068 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -8.107 9.522 -15.658 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -9.734 9.273 -17.170 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -11.191 10.269 -17.251 1.00 1.00 H new ATOM 349 N PRO A 93 -7.417 6.856 -13.344 1.00 1.00 N ATOM 350 CA PRO A 93 -7.046 5.649 -14.082 1.00 1.00 C ATOM 351 C PRO A 93 -7.748 5.568 -15.452 1.00 1.00 C ATOM 352 O PRO A 93 -8.793 6.184 -15.675 1.00 1.00 O ATOM 353 CB PRO A 93 -7.465 4.496 -13.167 1.00 1.00 C ATOM 354 CG PRO A 93 -8.689 5.051 -12.439 1.00 1.00 C ATOM 355 CD PRO A 93 -8.338 6.528 -12.263 1.00 1.00 C ATOM 0 HA PRO A 93 -5.981 5.628 -14.314 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.708 3.599 -13.736 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.671 4.226 -12.471 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.601 4.919 -13.022 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.848 4.556 -11.481 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.232 7.149 -12.311 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.878 6.706 -11.291 1.00 1.00 H new ATOM 363 N ALA A 94 -7.204 4.758 -16.366 1.00 1.00 N ATOM 364 CA ALA A 94 -7.707 4.631 -17.741 1.00 1.00 C ATOM 365 C ALA A 94 -9.165 4.128 -17.829 1.00 1.00 C ATOM 366 O ALA A 94 -9.938 4.613 -18.659 1.00 1.00 O ATOM 367 CB ALA A 94 -6.755 3.708 -18.515 1.00 1.00 C ATOM 0 H ALA A 94 -6.396 4.167 -16.172 1.00 1.00 H new ATOM 0 HA ALA A 94 -7.729 5.626 -18.185 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.108 3.598 -19.540 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.754 4.140 -18.520 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.726 2.730 -18.035 1.00 1.00 H new ATOM 373 N TRP A 95 -9.573 3.199 -16.950 1.00 1.00 N ATOM 374 CA TRP A 95 -10.944 2.664 -16.900 1.00 1.00 C ATOM 375 C TRP A 95 -12.010 3.697 -16.500 1.00 1.00 C ATOM 376 O TRP A 95 -13.195 3.475 -16.766 1.00 1.00 O ATOM 377 CB TRP A 95 -11.010 1.440 -15.976 1.00 1.00 C ATOM 378 CG TRP A 95 -10.450 1.592 -14.598 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.198 1.233 -14.230 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.119 2.045 -13.380 1.00 1.00 C ATOM 381 NE1 TRP A 95 -9.035 1.449 -12.878 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.191 1.920 -12.301 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.426 2.491 -13.056 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.524 2.232 -10.981 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.769 2.797 -11.728 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.823 2.669 -10.699 1.00 1.00 C ATOM 0 H TRP A 95 -8.955 2.794 -16.247 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.184 2.370 -17.922 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -12.054 1.142 -15.885 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.485 0.619 -16.465 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.443 0.838 -14.893 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.167 1.281 -12.370 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.164 2.596 -13.837 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.792 2.138 -10.192 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.769 3.134 -11.497 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -12.100 2.909 -9.683 1.00 1.00 H new ATOM 397 N LEU A 96 -11.621 4.841 -15.920 1.00 1.00 N ATOM 398 CA LEU A 96 -12.560 5.912 -15.574 1.00 1.00 C ATOM 399 C LEU A 96 -13.170 6.617 -16.809 1.00 1.00 C ATOM 400 O LEU A 96 -14.230 7.239 -16.713 1.00 1.00 O ATOM 401 CB LEU A 96 -11.864 6.948 -14.666 1.00 1.00 C ATOM 402 CG LEU A 96 -12.828 7.492 -13.596 1.00 1.00 C ATOM 403 CD1 LEU A 96 -12.820 6.560 -12.386 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.435 8.888 -13.130 1.00 1.00 C ATOM 0 H LEU A 96 -10.652 5.047 -15.679 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.388 5.441 -15.044 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.002 6.489 -14.182 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.488 7.772 -15.273 1.00 1.00 H new ATOM 0 HG LEU A 96 -13.820 7.545 -14.045 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -13.502 6.943 -11.627 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -13.140 5.564 -12.692 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -11.812 6.507 -11.974 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.142 9.232 -12.376 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -11.433 8.860 -12.702 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.448 9.572 -13.979 1.00 1.00 H new ATOM 416 N GLY A 97 -12.501 6.531 -17.966 1.00 1.00 N ATOM 417 CA GLY A 97 -12.784 7.287 -19.196 1.00 1.00 C ATOM 418 C GLY A 97 -13.965 6.784 -20.037 1.00 1.00 C ATOM 419 O GLY A 97 -13.820 6.620 -21.251 1.00 1.00 O ATOM 0 H GLY A 97 -11.707 5.900 -18.077 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.973 8.326 -18.925 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -11.890 7.277 -19.819 1.00 1.00 H new ATOM 423 N ASN A 98 -15.122 6.532 -19.413 1.00 1.00 N ATOM 424 CA ASN A 98 -16.364 6.150 -20.103 1.00 1.00 C ATOM 425 C ASN A 98 -17.613 6.760 -19.439 1.00 1.00 C ATOM 426 O ASN A 98 -18.344 7.519 -20.077 1.00 1.00 O ATOM 427 CB ASN A 98 -16.437 4.609 -20.168 1.00 1.00 C ATOM 428 CG ASN A 98 -17.689 4.115 -20.884 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.061 4.590 -21.947 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.395 3.156 -20.324 1.00 1.00 N ATOM 0 H ASN A 98 -15.225 6.588 -18.400 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.348 6.554 -21.115 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.554 4.228 -20.681 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.417 4.204 -19.156 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -19.243 2.816 -20.777 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -18.094 2.752 -19.437 1.00 1.00 H new ATOM 437 N ASP A 99 -17.838 6.470 -18.152 1.00 1.00 N ATOM 438 CA ASP A 99 -18.961 6.995 -17.363 1.00 1.00 C ATOM 439 C ASP A 99 -18.625 6.940 -15.857 1.00 1.00 C ATOM 440 O ASP A 99 -18.808 5.885 -15.243 1.00 1.00 O ATOM 441 CB ASP A 99 -20.244 6.199 -17.678 1.00 1.00 C ATOM 442 CG ASP A 99 -21.463 6.677 -16.865 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.441 7.800 -16.303 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.471 5.931 -16.806 1.00 1.00 O ATOM 0 H ASP A 99 -17.231 5.849 -17.617 1.00 1.00 H new ATOM 0 HA ASP A 99 -19.133 8.037 -17.632 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.467 6.285 -18.741 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -20.069 5.143 -17.474 1.00 1.00 H new ATOM 449 N PRO A 100 -18.105 8.030 -15.252 1.00 1.00 N ATOM 450 CA PRO A 100 -17.703 8.090 -13.843 1.00 1.00 C ATOM 451 C PRO A 100 -18.708 7.555 -12.804 1.00 1.00 C ATOM 452 O PRO A 100 -18.298 7.175 -11.711 1.00 1.00 O ATOM 453 CB PRO A 100 -17.349 9.551 -13.576 1.00 1.00 C ATOM 454 CG PRO A 100 -16.861 10.043 -14.935 1.00 1.00 C ATOM 455 CD PRO A 100 -17.753 9.280 -15.914 1.00 1.00 C ATOM 0 HA PRO A 100 -16.866 7.404 -13.708 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.213 10.118 -13.228 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.577 9.646 -12.812 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.977 11.122 -15.040 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.806 9.819 -15.091 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.645 9.856 -16.158 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -17.230 9.091 -16.851 1.00 1.00 H new ATOM 463 N ALA A 101 -20.011 7.512 -13.110 1.00 1.00 N ATOM 464 CA ALA A 101 -21.043 6.964 -12.232 1.00 1.00 C ATOM 465 C ALA A 101 -21.155 5.419 -12.254 1.00 1.00 C ATOM 466 O ALA A 101 -21.647 4.833 -11.287 1.00 1.00 O ATOM 467 CB ALA A 101 -22.381 7.601 -12.629 1.00 1.00 C ATOM 0 H ALA A 101 -20.381 7.865 -13.993 1.00 1.00 H new ATOM 0 HA ALA A 101 -20.763 7.207 -11.207 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.173 7.211 -11.990 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.318 8.683 -12.510 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.603 7.362 -13.669 1.00 1.00 H new ATOM 473 N ALA A 102 -20.704 4.746 -13.323 1.00 1.00 N ATOM 474 CA ALA A 102 -20.933 3.311 -13.574 1.00 1.00 C ATOM 475 C ALA A 102 -20.264 2.354 -12.558 1.00 1.00 C ATOM 476 O ALA A 102 -20.710 1.219 -12.375 1.00 1.00 O ATOM 477 CB ALA A 102 -20.451 3.000 -14.997 1.00 1.00 C ATOM 0 H ALA A 102 -20.156 5.194 -14.057 1.00 1.00 H new ATOM 0 HA ALA A 102 -22.001 3.131 -13.455 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -20.608 1.943 -15.212 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -21.012 3.603 -15.711 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.390 3.233 -15.081 1.00 1.00 H new ATOM 483 N PHE A 103 -19.210 2.824 -11.891 1.00 1.00 N ATOM 484 CA PHE A 103 -18.348 2.078 -10.958 1.00 1.00 C ATOM 485 C PHE A 103 -18.118 2.856 -9.639 1.00 1.00 C ATOM 486 O PHE A 103 -17.205 2.555 -8.868 1.00 1.00 O ATOM 487 CB PHE A 103 -17.037 1.765 -11.709 1.00 1.00 C ATOM 488 CG PHE A 103 -16.482 2.933 -12.502 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.260 4.165 -11.863 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.300 2.823 -13.892 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.934 5.301 -12.607 1.00 1.00 C ATOM 492 CE2 PHE A 103 -15.927 3.952 -14.638 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.762 5.194 -14.000 1.00 1.00 C ATOM 0 H PHE A 103 -18.912 3.795 -11.990 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.825 1.148 -10.648 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.287 1.440 -10.988 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.210 0.929 -12.387 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.342 4.234 -10.788 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.447 1.873 -14.384 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.815 6.256 -12.117 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.767 3.867 -15.703 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.503 6.068 -14.580 1.00 1.00 H new ATOM 503 N LEU A 104 -18.890 3.928 -9.422 1.00 1.00 N ATOM 504 CA LEU A 104 -18.748 4.841 -8.289 1.00 1.00 C ATOM 505 C LEU A 104 -19.211 4.168 -6.986 1.00 1.00 C ATOM 506 O LEU A 104 -20.342 3.681 -6.902 1.00 1.00 O ATOM 507 CB LEU A 104 -19.572 6.105 -8.586 1.00 1.00 C ATOM 508 CG LEU A 104 -19.262 7.260 -7.620 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.067 8.102 -8.040 1.00 1.00 C ATOM 510 CD2 LEU A 104 -20.473 8.179 -7.475 1.00 1.00 C ATOM 0 H LEU A 104 -19.651 4.188 -10.049 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.701 5.110 -8.153 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.375 6.429 -9.608 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.633 5.863 -8.527 1.00 1.00 H new ATOM 0 HG LEU A 104 -19.017 6.786 -6.670 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -17.908 8.897 -7.312 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -17.178 7.473 -8.090 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -18.257 8.540 -9.020 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -20.234 8.990 -6.787 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -20.734 8.594 -8.449 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -21.317 7.610 -7.085 1.00 1.00 H new ATOM 522 N ILE A 105 -18.356 4.173 -5.961 1.00 1.00 N ATOM 523 CA ILE A 105 -18.710 3.704 -4.614 1.00 1.00 C ATOM 524 C ILE A 105 -19.708 4.693 -3.993 1.00 1.00 C ATOM 525 O ILE A 105 -19.495 5.908 -3.995 1.00 1.00 O ATOM 526 CB ILE A 105 -17.454 3.502 -3.741 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.577 2.378 -4.339 1.00 1.00 C ATOM 528 CG2 ILE A 105 -17.844 3.153 -2.287 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.154 2.408 -3.781 1.00 1.00 C ATOM 0 H ILE A 105 -17.394 4.503 -6.039 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.187 2.726 -4.677 1.00 1.00 H new ATOM 0 HB ILE A 105 -16.888 4.434 -3.728 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -17.031 1.410 -4.125 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.544 2.481 -5.424 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -16.942 3.015 -1.691 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.437 3.964 -1.865 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.429 2.233 -2.278 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -14.571 1.602 -4.227 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.690 3.365 -4.018 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.185 2.278 -2.699 1.00 1.00 H new ATOM 541 N GLN A 106 -20.811 4.153 -3.479 1.00 1.00 N ATOM 542 CA GLN A 106 -21.977 4.894 -2.985 1.00 1.00 C ATOM 543 C GLN A 106 -22.630 4.167 -1.793 1.00 1.00 C ATOM 544 O GLN A 106 -22.513 2.937 -1.700 1.00 1.00 O ATOM 545 CB GLN A 106 -22.958 5.109 -4.159 1.00 1.00 C ATOM 546 CG GLN A 106 -23.442 3.821 -4.852 1.00 1.00 C ATOM 547 CD GLN A 106 -24.024 4.120 -6.233 1.00 1.00 C ATOM 548 OE1 GLN A 106 -25.205 4.401 -6.396 1.00 1.00 O ATOM 549 NE2 GLN A 106 -23.217 4.081 -7.277 1.00 1.00 N ATOM 0 H GLN A 106 -20.925 3.143 -3.390 1.00 1.00 H new ATOM 0 HA GLN A 106 -21.670 5.870 -2.608 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.828 5.653 -3.790 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.476 5.744 -4.903 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -22.611 3.123 -4.949 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -24.197 3.334 -4.234 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -22.232 3.848 -7.152 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -23.579 4.284 -8.209 1.00 1.00 H new ATOM 558 N PRO A 107 -23.303 4.883 -0.870 1.00 1.00 N ATOM 559 CA PRO A 107 -23.884 4.274 0.323 1.00 1.00 C ATOM 560 C PRO A 107 -25.054 3.335 -0.012 1.00 1.00 C ATOM 561 O PRO A 107 -25.844 3.579 -0.929 1.00 1.00 O ATOM 562 CB PRO A 107 -24.317 5.444 1.213 1.00 1.00 C ATOM 563 CG PRO A 107 -24.565 6.583 0.223 1.00 1.00 C ATOM 564 CD PRO A 107 -23.519 6.325 -0.862 1.00 1.00 C ATOM 0 HA PRO A 107 -23.161 3.636 0.832 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -25.216 5.204 1.780 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -23.544 5.704 1.936 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -25.578 6.557 -0.178 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -24.432 7.559 0.689 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -23.869 6.673 -1.834 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -22.593 6.858 -0.647 1.00 1.00 H new ATOM 572 N ASP A 108 -25.164 2.252 0.764 1.00 1.00 N ATOM 573 CA ASP A 108 -26.182 1.200 0.627 1.00 1.00 C ATOM 574 C ASP A 108 -27.647 1.688 0.721 1.00 1.00 C ATOM 575 O ASP A 108 -28.556 1.040 0.194 1.00 1.00 O ATOM 576 CB ASP A 108 -25.901 0.120 1.681 1.00 1.00 C ATOM 577 CG ASP A 108 -26.785 -1.129 1.491 1.00 1.00 C ATOM 578 OD1 ASP A 108 -26.638 -1.824 0.456 1.00 1.00 O ATOM 579 OD2 ASP A 108 -27.600 -1.443 2.391 1.00 1.00 O ATOM 0 H ASP A 108 -24.522 2.075 1.536 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.096 0.806 -0.386 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -24.851 -0.170 1.630 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.070 0.534 2.675 1.00 1.00 H new ATOM 584 N LEU A 109 -27.864 2.850 1.347 1.00 1.00 N ATOM 585 CA LEU A 109 -29.140 3.545 1.502 1.00 1.00 C ATOM 586 C LEU A 109 -28.971 5.064 1.261 1.00 1.00 C ATOM 587 O LEU A 109 -27.894 5.609 1.536 1.00 1.00 O ATOM 588 CB LEU A 109 -29.690 3.284 2.919 1.00 1.00 C ATOM 589 CG LEU A 109 -30.178 1.846 3.184 1.00 1.00 C ATOM 590 CD1 LEU A 109 -30.569 1.704 4.657 1.00 1.00 C ATOM 591 CD2 LEU A 109 -31.404 1.486 2.340 1.00 1.00 C ATOM 0 H LEU A 109 -27.099 3.361 1.787 1.00 1.00 H new ATOM 0 HA LEU A 109 -29.845 3.166 0.762 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -28.911 3.524 3.643 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -30.517 3.970 3.101 1.00 1.00 H new ATOM 0 HG LEU A 109 -29.360 1.176 2.919 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -30.914 0.687 4.845 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -29.704 1.916 5.285 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -31.368 2.408 4.891 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -31.711 0.464 2.561 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -32.221 2.169 2.575 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -31.155 1.569 1.282 1.00 1.00 H new ATOM 603 N PRO A 110 -30.009 5.768 0.770 1.00 1.00 N ATOM 604 CA PRO A 110 -29.943 7.205 0.485 1.00 1.00 C ATOM 605 C PRO A 110 -29.821 8.065 1.755 1.00 1.00 C ATOM 606 O PRO A 110 -30.277 7.690 2.842 1.00 1.00 O ATOM 607 CB PRO A 110 -31.225 7.523 -0.291 1.00 1.00 C ATOM 608 CG PRO A 110 -32.213 6.466 0.198 1.00 1.00 C ATOM 609 CD PRO A 110 -31.326 5.244 0.424 1.00 1.00 C ATOM 0 HA PRO A 110 -29.047 7.443 -0.088 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -31.581 8.532 -0.081 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -31.068 7.458 -1.368 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -32.714 6.776 1.115 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -32.991 6.269 -0.540 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -31.720 4.617 1.224 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -31.278 4.625 -0.472 1.00 1.00 H new ATOM 617 N ALA A 111 -29.216 9.247 1.600 1.00 1.00 N ATOM 618 CA ALA A 111 -29.117 10.269 2.645 1.00 1.00 C ATOM 619 C ALA A 111 -30.484 10.890 3.008 1.00 1.00 C ATOM 620 O ALA A 111 -31.459 10.799 2.254 1.00 1.00 O ATOM 621 CB ALA A 111 -28.126 11.343 2.168 1.00 1.00 C ATOM 0 H ALA A 111 -28.772 9.525 0.725 1.00 1.00 H new ATOM 0 HA ALA A 111 -28.759 9.800 3.562 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -28.034 12.117 2.930 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -27.151 10.887 1.994 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -28.489 11.787 1.241 1.00 1.00 H new ATOM 627 N ILE A 112 -30.544 11.601 4.143 1.00 1.00 N ATOM 628 CA ILE A 112 -31.714 12.367 4.621 1.00 1.00 C ATOM 629 C ILE A 112 -31.712 13.741 3.925 1.00 1.00 C ATOM 630 O ILE A 112 -31.520 14.803 4.522 1.00 1.00 O ATOM 631 CB ILE A 112 -31.763 12.431 6.171 1.00 1.00 C ATOM 632 CG1 ILE A 112 -31.603 11.027 6.812 1.00 1.00 C ATOM 633 CG2 ILE A 112 -33.115 13.013 6.630 1.00 1.00 C ATOM 634 CD1 ILE A 112 -31.505 11.031 8.346 1.00 1.00 C ATOM 0 H ILE A 112 -29.751 11.664 4.781 1.00 1.00 H new ATOM 0 HA ILE A 112 -32.641 11.862 4.349 1.00 1.00 H new ATOM 0 HB ILE A 112 -30.936 13.065 6.492 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -32.451 10.409 6.517 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -30.708 10.556 6.405 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -33.142 13.055 7.719 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -33.235 14.018 6.225 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -33.925 12.378 6.271 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -31.395 10.008 8.706 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -30.640 11.619 8.654 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -32.410 11.469 8.767 1.00 1.00 H new ATOM 646 N LEU A 113 -31.845 13.660 2.601 1.00 1.00 N ATOM 647 CA LEU A 113 -31.674 14.750 1.630 1.00 1.00 C ATOM 648 C LEU A 113 -32.785 14.797 0.552 1.00 1.00 C ATOM 649 O LEU A 113 -32.887 15.777 -0.192 1.00 1.00 O ATOM 650 CB LEU A 113 -30.265 14.573 1.019 1.00 1.00 C ATOM 651 CG LEU A 113 -29.748 15.708 0.113 1.00 1.00 C ATOM 652 CD1 LEU A 113 -29.690 17.056 0.833 1.00 1.00 C ATOM 653 CD2 LEU A 113 -28.336 15.363 -0.359 1.00 1.00 C ATOM 0 H LEU A 113 -32.090 12.780 2.147 1.00 1.00 H new ATOM 0 HA LEU A 113 -31.765 15.713 2.132 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -29.555 14.442 1.836 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -30.260 13.649 0.441 1.00 1.00 H new ATOM 0 HG LEU A 113 -30.445 15.798 -0.721 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -29.319 17.819 0.148 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -30.688 17.329 1.174 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -29.021 16.982 1.690 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -27.962 16.161 -1.001 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -27.680 15.254 0.505 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -28.358 14.428 -0.918 1.00 1.00 H new ATOM 665 N GLU A 114 -33.642 13.768 0.482 1.00 1.00 N ATOM 666 CA GLU A 114 -34.762 13.629 -0.473 1.00 1.00 C ATOM 667 C GLU A 114 -35.971 12.898 0.145 1.00 1.00 C ATOM 668 O GLU A 114 -37.091 13.457 0.086 1.00 1.00 O ATOM 669 CB GLU A 114 -34.263 12.937 -1.750 1.00 1.00 C ATOM 670 CG GLU A 114 -35.348 12.798 -2.831 1.00 1.00 C ATOM 671 CD GLU A 114 -34.767 12.218 -4.141 1.00 1.00 C ATOM 672 OE1 GLU A 114 -34.737 10.971 -4.308 1.00 1.00 O ATOM 673 OE2 GLU A 114 -34.344 13.003 -5.029 1.00 1.00 O ATOM 0 H GLU A 114 -33.574 12.972 1.116 1.00 1.00 H new ATOM 0 HA GLU A 114 -35.120 14.626 -0.731 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -33.425 13.502 -2.157 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -33.886 11.947 -1.494 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -36.146 12.151 -2.467 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -35.794 13.773 -3.029 1.00 1.00 H new TER 680 GLU A 114