USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 412 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 8 SER OG : rot 26:sc= -4.77! USER MOD Set 1.2: A 38 ASN : amide:sc= -2.03 K(o=-6.8,f=-20!) USER MOD Single : A 1 ILE N :NH3+ 145:sc= -0.0156 (180deg=-0.167) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -2.72 USER MOD Single : A 23 ASN :FLIP amide:sc= -5.71! C(o=-7.3!,f=-5.7!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0844) USER MOD Single : A 32 TYR OH : rot -142:sc= 0.223 USER MOD Single : A 40 ASN : amide:sc= -3.69 X(o=-3.7,f=-3.6!) USER MOD Single : A 41 LYS NZ :NH3+ -146:sc= -2.09! (180deg=-3.94!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl -143:sc= 0 (180deg=-0.0115) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.598 13.836 4.104 1.00 0.00 N ATOM 2 CA ILE A 1 5.734 12.361 4.223 1.00 0.00 C ATOM 3 C ILE A 1 6.528 11.785 3.053 1.00 0.00 C ATOM 4 O ILE A 1 6.311 12.156 1.900 1.00 0.00 O ATOM 5 CB ILE A 1 4.356 11.672 4.283 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.521 10.173 4.540 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.575 11.915 2.998 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.366 9.557 5.300 1.00 0.00 C ATOM 0 H1 ILE A 1 4.670 14.130 4.470 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.350 14.299 4.653 1.00 0.00 H new ATOM 0 H3 ILE A 1 5.679 14.113 3.105 1.00 0.00 H new ATOM 0 HA ILE A 1 6.269 12.167 5.152 1.00 0.00 H new ATOM 0 HB ILE A 1 3.791 12.104 5.109 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.632 9.659 3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.442 10.008 5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.606 11.420 3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.427 12.986 2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.132 11.513 2.152 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.552 8.493 5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.268 10.044 6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.445 9.690 4.732 1.00 0.00 H new ATOM 22 N ASP A 2 7.448 10.877 3.360 1.00 0.00 N ATOM 23 CA ASP A 2 8.275 10.248 2.337 1.00 0.00 C ATOM 24 C ASP A 2 7.901 8.779 2.157 1.00 0.00 C ATOM 25 O ASP A 2 8.064 8.216 1.074 1.00 0.00 O ATOM 26 CB ASP A 2 9.754 10.367 2.705 1.00 0.00 C ATOM 27 CG ASP A 2 10.171 11.802 2.966 1.00 0.00 C ATOM 28 OD1 ASP A 2 10.213 12.593 2.000 1.00 0.00 O ATOM 29 OD2 ASP A 2 10.455 12.134 4.136 1.00 0.00 O ATOM 0 H ASP A 2 7.640 10.560 4.310 1.00 0.00 H new ATOM 0 HA ASP A 2 8.097 10.766 1.395 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.954 9.766 3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.361 9.956 1.898 1.00 0.00 H new ATOM 34 N THR A 3 7.401 8.164 3.225 1.00 0.00 N ATOM 35 CA THR A 3 7.007 6.758 3.187 1.00 0.00 C ATOM 36 C THR A 3 5.986 6.501 2.080 1.00 0.00 C ATOM 37 O THR A 3 5.885 5.388 1.565 1.00 0.00 O ATOM 38 CB THR A 3 6.426 6.337 4.538 1.00 0.00 C ATOM 39 OG1 THR A 3 7.382 6.510 5.569 1.00 0.00 O ATOM 40 CG2 THR A 3 5.972 4.893 4.572 1.00 0.00 C ATOM 0 H THR A 3 7.259 8.617 4.128 1.00 0.00 H new ATOM 0 HA THR A 3 7.897 6.165 2.976 1.00 0.00 H new ATOM 0 HB THR A 3 5.557 6.977 4.691 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.992 6.237 6.426 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.571 4.661 5.559 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.199 4.737 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.819 4.240 4.362 1.00 0.00 H new ATOM 48 N CYS A 4 5.229 7.533 1.721 1.00 0.00 N ATOM 49 CA CYS A 4 4.214 7.413 0.680 1.00 0.00 C ATOM 50 C CYS A 4 4.830 7.458 -0.721 1.00 0.00 C ATOM 51 O CYS A 4 4.115 7.379 -1.719 1.00 0.00 O ATOM 52 CB CYS A 4 3.172 8.525 0.829 1.00 0.00 C ATOM 53 SG CYS A 4 1.647 8.004 1.681 1.00 0.00 S ATOM 0 H CYS A 4 5.299 8.462 2.136 1.00 0.00 H new ATOM 0 HA CYS A 4 3.731 6.443 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.617 9.355 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.913 8.901 -0.161 1.00 0.00 H new ATOM 58 N ARG A 5 6.154 7.591 -0.795 1.00 0.00 N ATOM 59 CA ARG A 5 6.842 7.651 -2.082 1.00 0.00 C ATOM 60 C ARG A 5 7.759 6.444 -2.293 1.00 0.00 C ATOM 61 O ARG A 5 8.425 6.339 -3.323 1.00 0.00 O ATOM 62 CB ARG A 5 7.661 8.941 -2.188 1.00 0.00 C ATOM 63 CG ARG A 5 6.984 10.153 -1.566 1.00 0.00 C ATOM 64 CD ARG A 5 7.963 11.302 -1.381 1.00 0.00 C ATOM 65 NE ARG A 5 9.212 10.862 -0.764 1.00 0.00 N ATOM 66 CZ ARG A 5 10.365 11.520 -0.870 1.00 0.00 C ATOM 67 NH1 ARG A 5 10.432 12.653 -1.557 1.00 0.00 N ATOM 68 NH2 ARG A 5 11.456 11.043 -0.286 1.00 0.00 N ATOM 0 H ARG A 5 6.768 7.659 0.017 1.00 0.00 H new ATOM 0 HA ARG A 5 6.078 7.637 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.626 8.788 -1.705 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.860 9.148 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.158 10.475 -2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.557 9.878 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.177 11.756 -2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.505 12.073 -0.762 1.00 0.00 H new ATOM 0 HE ARG A 5 9.200 9.999 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.597 13.026 -2.008 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.319 13.151 -1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.412 10.173 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.339 11.547 -0.367 1.00 0.00 H new ATOM 82 N LEU A 6 7.800 5.538 -1.318 1.00 0.00 N ATOM 83 CA LEU A 6 8.647 4.353 -1.415 1.00 0.00 C ATOM 84 C LEU A 6 7.906 3.195 -2.088 1.00 0.00 C ATOM 85 O LEU A 6 6.864 2.756 -1.603 1.00 0.00 O ATOM 86 CB LEU A 6 9.124 3.922 -0.026 1.00 0.00 C ATOM 87 CG LEU A 6 9.305 5.057 0.985 1.00 0.00 C ATOM 88 CD1 LEU A 6 9.873 4.524 2.291 1.00 0.00 C ATOM 89 CD2 LEU A 6 10.208 6.140 0.413 1.00 0.00 C ATOM 0 H LEU A 6 7.259 5.602 -0.456 1.00 0.00 H new ATOM 0 HA LEU A 6 9.510 4.613 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.409 3.207 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 6 10.074 3.398 -0.133 1.00 0.00 H new ATOM 0 HG LEU A 6 8.328 5.495 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.995 5.345 2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.191 3.784 2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.841 4.060 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.326 6.939 1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.184 5.714 0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.762 6.543 -0.496 1.00 0.00 H new ATOM 101 N PRO A 7 8.432 2.677 -3.216 1.00 0.00 N ATOM 102 CA PRO A 7 7.806 1.563 -3.939 1.00 0.00 C ATOM 103 C PRO A 7 7.766 0.283 -3.109 1.00 0.00 C ATOM 104 O PRO A 7 8.796 -0.350 -2.878 1.00 0.00 O ATOM 105 CB PRO A 7 8.704 1.369 -5.170 1.00 0.00 C ATOM 106 CG PRO A 7 9.506 2.621 -5.276 1.00 0.00 C ATOM 107 CD PRO A 7 9.669 3.129 -3.873 1.00 0.00 C ATOM 0 HA PRO A 7 6.767 1.781 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.349 0.498 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.109 1.206 -6.069 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.475 2.426 -5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.000 3.357 -5.901 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.556 2.715 -3.394 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.769 4.214 -3.845 1.00 0.00 H new ATOM 115 N SER A 8 6.572 -0.092 -2.660 1.00 0.00 N ATOM 116 CA SER A 8 6.401 -1.297 -1.854 1.00 0.00 C ATOM 117 C SER A 8 6.207 -2.532 -2.735 1.00 0.00 C ATOM 118 O SER A 8 5.862 -2.417 -3.912 1.00 0.00 O ATOM 119 CB SER A 8 5.201 -1.136 -0.920 1.00 0.00 C ATOM 120 OG SER A 8 5.542 -0.443 0.273 1.00 0.00 O ATOM 0 H SER A 8 5.709 0.421 -2.840 1.00 0.00 H new ATOM 0 HA SER A 8 7.307 -1.438 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.408 -0.596 -1.438 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.804 -2.119 -0.667 1.00 0.00 H new ATOM 0 HG SER A 8 6.312 0.139 0.105 1.00 0.00 H new ATOM 126 N ASP A 9 6.435 -3.715 -2.159 1.00 0.00 N ATOM 127 CA ASP A 9 6.285 -4.969 -2.897 1.00 0.00 C ATOM 128 C ASP A 9 5.165 -5.826 -2.307 1.00 0.00 C ATOM 129 O ASP A 9 4.762 -5.632 -1.161 1.00 0.00 O ATOM 130 CB ASP A 9 7.601 -5.750 -2.885 1.00 0.00 C ATOM 131 CG ASP A 9 7.923 -6.359 -4.235 1.00 0.00 C ATOM 132 OD1 ASP A 9 7.536 -5.764 -5.263 1.00 0.00 O ATOM 133 OD2 ASP A 9 8.563 -7.431 -4.265 1.00 0.00 O ATOM 0 H ASP A 9 6.723 -3.829 -1.187 1.00 0.00 H new ATOM 0 HA ASP A 9 6.022 -4.724 -3.926 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.412 -5.086 -2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.544 -6.541 -2.137 1.00 0.00 H new ATOM 138 N ARG A 10 4.658 -6.767 -3.101 1.00 0.00 N ATOM 139 CA ARG A 10 3.577 -7.646 -2.653 1.00 0.00 C ATOM 140 C ARG A 10 4.098 -8.927 -2.006 1.00 0.00 C ATOM 141 O ARG A 10 3.316 -9.707 -1.464 1.00 0.00 O ATOM 142 CB ARG A 10 2.648 -8.020 -3.810 1.00 0.00 C ATOM 143 CG ARG A 10 3.363 -8.498 -5.065 1.00 0.00 C ATOM 144 CD ARG A 10 2.862 -7.772 -6.305 1.00 0.00 C ATOM 145 NE ARG A 10 1.560 -8.269 -6.757 1.00 0.00 N ATOM 146 CZ ARG A 10 1.098 -8.100 -7.998 1.00 0.00 C ATOM 147 NH1 ARG A 10 1.808 -7.418 -8.888 1.00 0.00 N ATOM 148 NH2 ARG A 10 -0.074 -8.608 -8.351 1.00 0.00 N ATOM 0 H ARG A 10 4.976 -6.941 -4.054 1.00 0.00 H new ATOM 0 HA ARG A 10 3.023 -7.080 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.968 -8.803 -3.474 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.037 -7.154 -4.063 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.436 -8.337 -4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.212 -9.571 -5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.787 -6.706 -6.092 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.590 -7.886 -7.108 1.00 0.00 H new ATOM 0 HE ARG A 10 0.976 -8.771 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.710 -7.021 -8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.452 -7.291 -9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.628 -9.131 -7.673 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.422 -8.476 -9.301 1.00 0.00 H new ATOM 162 N GLY A 11 5.404 -9.155 -2.065 1.00 0.00 N ATOM 163 CA GLY A 11 5.959 -10.361 -1.481 1.00 0.00 C ATOM 164 C GLY A 11 5.318 -11.620 -2.034 1.00 0.00 C ATOM 165 O GLY A 11 4.208 -11.983 -1.643 1.00 0.00 O ATOM 0 H GLY A 11 6.084 -8.533 -2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.032 -10.391 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.824 -10.333 -0.400 1.00 0.00 H new ATOM 169 N ARG A 12 6.017 -12.291 -2.942 1.00 0.00 N ATOM 170 CA ARG A 12 5.508 -13.519 -3.545 1.00 0.00 C ATOM 171 C ARG A 12 5.356 -14.629 -2.505 1.00 0.00 C ATOM 172 O ARG A 12 4.761 -15.671 -2.783 1.00 0.00 O ATOM 173 CB ARG A 12 6.439 -13.982 -4.667 1.00 0.00 C ATOM 174 CG ARG A 12 5.807 -15.003 -5.600 1.00 0.00 C ATOM 175 CD ARG A 12 6.174 -14.737 -7.050 1.00 0.00 C ATOM 176 NE ARG A 12 7.498 -15.257 -7.385 1.00 0.00 N ATOM 177 CZ ARG A 12 7.946 -15.400 -8.631 1.00 0.00 C ATOM 178 NH1 ARG A 12 7.179 -15.064 -9.661 1.00 0.00 N ATOM 179 NH2 ARG A 12 9.162 -15.881 -8.847 1.00 0.00 N ATOM 0 H ARG A 12 6.937 -12.006 -3.277 1.00 0.00 H new ATOM 0 HA ARG A 12 4.523 -13.304 -3.958 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.752 -13.115 -5.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.339 -14.412 -4.227 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.133 -16.004 -5.319 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.723 -14.978 -5.488 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.430 -15.194 -7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.148 -13.664 -7.239 1.00 0.00 H new ATOM 0 HE ARG A 12 8.116 -15.526 -6.619 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.242 -14.694 -9.500 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.527 -15.175 -10.613 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.755 -16.142 -8.059 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.505 -15.991 -9.801 1.00 0.00 H new ATOM 193 N CYS A 13 5.903 -14.403 -1.307 1.00 0.00 N ATOM 194 CA CYS A 13 5.838 -15.381 -0.221 1.00 0.00 C ATOM 195 C CYS A 13 4.471 -16.069 -0.150 1.00 0.00 C ATOM 196 O CYS A 13 4.304 -17.182 -0.649 1.00 0.00 O ATOM 197 CB CYS A 13 6.160 -14.704 1.115 1.00 0.00 C ATOM 198 SG CYS A 13 7.726 -13.770 1.119 1.00 0.00 S ATOM 0 H CYS A 13 6.399 -13.545 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 13 6.581 -16.152 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.345 -14.027 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.201 -15.465 1.895 1.00 0.00 H new ATOM 203 N LYS A 14 3.498 -15.408 0.475 1.00 0.00 N ATOM 204 CA LYS A 14 2.159 -15.972 0.610 1.00 0.00 C ATOM 205 C LYS A 14 1.144 -15.214 -0.246 1.00 0.00 C ATOM 206 O LYS A 14 0.151 -14.698 0.267 1.00 0.00 O ATOM 207 CB LYS A 14 1.723 -15.953 2.077 1.00 0.00 C ATOM 208 CG LYS A 14 2.737 -16.579 3.021 1.00 0.00 C ATOM 209 CD LYS A 14 2.841 -15.802 4.323 1.00 0.00 C ATOM 210 CE LYS A 14 3.759 -16.498 5.315 1.00 0.00 C ATOM 211 NZ LYS A 14 3.556 -16.001 6.704 1.00 0.00 N ATOM 0 H LYS A 14 3.612 -14.485 0.894 1.00 0.00 H new ATOM 0 HA LYS A 14 2.195 -17.003 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.544 -14.922 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.775 -16.482 2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.451 -17.609 3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.713 -16.613 2.537 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.216 -14.799 4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.849 -15.689 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.579 -17.573 5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.797 -16.340 5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.201 -16.501 7.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.753 -14.980 6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.573 -16.174 6.994 1.00 0.00 H new ATOM 225 N ALA A 15 1.394 -15.158 -1.551 1.00 0.00 N ATOM 226 CA ALA A 15 0.495 -14.467 -2.473 1.00 0.00 C ATOM 227 C ALA A 15 -0.935 -14.985 -2.344 1.00 0.00 C ATOM 228 O ALA A 15 -1.275 -16.034 -2.892 1.00 0.00 O ATOM 229 CB ALA A 15 0.985 -14.627 -3.904 1.00 0.00 C ATOM 0 H ALA A 15 2.209 -15.581 -1.994 1.00 0.00 H new ATOM 0 HA ALA A 15 0.494 -13.408 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.307 -14.108 -4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.985 -14.203 -3.996 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.015 -15.686 -4.162 1.00 0.00 H new ATOM 235 N SER A 16 -1.770 -14.248 -1.613 1.00 0.00 N ATOM 236 CA SER A 16 -3.162 -14.649 -1.420 1.00 0.00 C ATOM 237 C SER A 16 -3.986 -13.542 -0.763 1.00 0.00 C ATOM 238 O SER A 16 -4.942 -13.820 -0.040 1.00 0.00 O ATOM 239 CB SER A 16 -3.229 -15.919 -0.570 1.00 0.00 C ATOM 240 OG SER A 16 -4.255 -16.784 -1.026 1.00 0.00 O ATOM 0 H SER A 16 -1.510 -13.378 -1.149 1.00 0.00 H new ATOM 0 HA SER A 16 -3.588 -14.843 -2.404 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.270 -16.436 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.409 -15.654 0.472 1.00 0.00 H new ATOM 0 HG SER A 16 -4.276 -17.589 -0.468 1.00 0.00 H new ATOM 246 N PHE A 17 -3.623 -12.288 -1.023 1.00 0.00 N ATOM 247 CA PHE A 17 -4.349 -11.154 -0.456 1.00 0.00 C ATOM 248 C PHE A 17 -4.194 -9.914 -1.329 1.00 0.00 C ATOM 249 O PHE A 17 -3.327 -9.859 -2.200 1.00 0.00 O ATOM 250 CB PHE A 17 -3.858 -10.848 0.963 1.00 0.00 C ATOM 251 CG PHE A 17 -3.685 -12.071 1.818 1.00 0.00 C ATOM 252 CD1 PHE A 17 -4.773 -12.656 2.443 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.432 -12.636 1.995 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.616 -13.782 3.230 1.00 0.00 C ATOM 255 CE2 PHE A 17 -2.268 -13.761 2.780 1.00 0.00 C ATOM 256 CZ PHE A 17 -3.361 -14.334 3.399 1.00 0.00 C ATOM 0 H PHE A 17 -2.836 -12.032 -1.619 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.404 -11.426 -0.416 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.906 -10.320 0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.566 -10.175 1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -5.756 -12.228 2.314 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.573 -12.192 1.514 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.473 -14.229 3.712 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.286 -14.192 2.909 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.235 -15.213 4.014 1.00 0.00 H new ATOM 266 N GLU A 18 -5.038 -8.919 -1.082 1.00 0.00 N ATOM 267 CA GLU A 18 -4.998 -7.671 -1.833 1.00 0.00 C ATOM 268 C GLU A 18 -4.721 -6.502 -0.897 1.00 0.00 C ATOM 269 O GLU A 18 -5.259 -6.444 0.209 1.00 0.00 O ATOM 270 CB GLU A 18 -6.319 -7.449 -2.572 1.00 0.00 C ATOM 271 CG GLU A 18 -6.512 -8.374 -3.764 1.00 0.00 C ATOM 272 CD GLU A 18 -7.754 -9.234 -3.640 1.00 0.00 C ATOM 273 OE1 GLU A 18 -8.810 -8.700 -3.239 1.00 0.00 O ATOM 274 OE2 GLU A 18 -7.672 -10.443 -3.945 1.00 0.00 O ATOM 0 H GLU A 18 -5.761 -8.953 -0.364 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.194 -7.735 -2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.144 -7.592 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.365 -6.415 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.577 -7.778 -4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.638 -9.017 -3.865 1.00 0.00 H new ATOM 281 N ARG A 19 -3.875 -5.576 -1.334 1.00 0.00 N ATOM 282 CA ARG A 19 -3.536 -4.420 -0.513 1.00 0.00 C ATOM 283 C ARG A 19 -3.378 -3.165 -1.364 1.00 0.00 C ATOM 284 O ARG A 19 -3.450 -3.221 -2.592 1.00 0.00 O ATOM 285 CB ARG A 19 -2.251 -4.689 0.272 1.00 0.00 C ATOM 286 CG ARG A 19 -2.489 -5.351 1.620 1.00 0.00 C ATOM 287 CD ARG A 19 -1.432 -4.948 2.635 1.00 0.00 C ATOM 288 NE ARG A 19 -1.496 -5.765 3.845 1.00 0.00 N ATOM 289 CZ ARG A 19 -0.856 -5.469 4.974 1.00 0.00 C ATOM 290 NH1 ARG A 19 -0.104 -4.377 5.052 1.00 0.00 N ATOM 291 NH2 ARG A 19 -0.969 -6.266 6.028 1.00 0.00 N ATOM 0 H ARG A 19 -3.415 -5.602 -2.244 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.355 -4.252 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.597 -5.324 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.726 -3.747 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.476 -5.075 1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.485 -6.434 1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.443 -5.042 2.186 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.564 -3.899 2.899 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.064 -6.612 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.015 -3.760 4.244 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.384 -4.155 5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.546 -7.105 5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.479 -6.040 6.893 1.00 0.00 H new ATOM 305 N TRP A 20 -3.169 -2.033 -0.701 1.00 0.00 N ATOM 306 CA TRP A 20 -3.009 -0.760 -1.392 1.00 0.00 C ATOM 307 C TRP A 20 -1.628 -0.163 -1.141 1.00 0.00 C ATOM 308 O TRP A 20 -0.980 -0.460 -0.138 1.00 0.00 O ATOM 309 CB TRP A 20 -4.093 0.219 -0.947 1.00 0.00 C ATOM 310 CG TRP A 20 -5.476 -0.215 -1.327 1.00 0.00 C ATOM 311 CD1 TRP A 20 -6.255 -1.130 -0.678 1.00 0.00 C ATOM 312 CD2 TRP A 20 -6.242 0.242 -2.447 1.00 0.00 C ATOM 313 NE1 TRP A 20 -7.458 -1.267 -1.325 1.00 0.00 N ATOM 314 CE2 TRP A 20 -7.474 -0.436 -2.412 1.00 0.00 C ATOM 315 CE3 TRP A 20 -6.007 1.161 -3.473 1.00 0.00 C ATOM 316 CZ2 TRP A 20 -8.466 -0.227 -3.365 1.00 0.00 C ATOM 317 CZ3 TRP A 20 -6.994 1.369 -4.420 1.00 0.00 C ATOM 318 CH2 TRP A 20 -8.210 0.678 -4.359 1.00 0.00 C ATOM 0 H TRP A 20 -3.106 -1.972 0.315 1.00 0.00 H new ATOM 0 HA TRP A 20 -3.108 -0.943 -2.462 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -4.042 0.339 0.135 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -3.893 1.196 -1.386 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -5.967 -1.667 0.214 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.216 -1.887 -1.042 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -5.072 1.699 -3.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.404 -0.760 -3.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -6.824 2.076 -5.219 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.962 0.863 -5.112 1.00 0.00 H new ATOM 329 N TYR A 21 -1.182 0.674 -2.072 1.00 0.00 N ATOM 330 CA TYR A 21 0.128 1.316 -1.978 1.00 0.00 C ATOM 331 C TYR A 21 0.066 2.724 -2.558 1.00 0.00 C ATOM 332 O TYR A 21 -0.583 2.955 -3.578 1.00 0.00 O ATOM 333 CB TYR A 21 1.179 0.494 -2.735 1.00 0.00 C ATOM 334 CG TYR A 21 0.633 -0.146 -3.990 1.00 0.00 C ATOM 335 CD1 TYR A 21 -0.339 -1.130 -3.909 1.00 0.00 C ATOM 336 CD2 TYR A 21 1.060 0.254 -5.249 1.00 0.00 C ATOM 337 CE1 TYR A 21 -0.870 -1.702 -5.041 1.00 0.00 C ATOM 338 CE2 TYR A 21 0.525 -0.309 -6.393 1.00 0.00 C ATOM 339 CZ TYR A 21 -0.442 -1.288 -6.282 1.00 0.00 C ATOM 340 OH TYR A 21 -0.998 -1.836 -7.415 1.00 0.00 O ATOM 0 H TYR A 21 -1.712 0.926 -2.907 1.00 0.00 H new ATOM 0 HA TYR A 21 0.410 1.373 -0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.017 1.139 -2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.568 -0.283 -2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.686 -1.454 -2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.821 1.016 -5.336 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.621 -2.474 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.861 0.015 -7.367 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.586 -1.435 -8.209 1.00 0.00 H new ATOM 350 N PHE A 22 0.742 3.663 -1.909 1.00 0.00 N ATOM 351 CA PHE A 22 0.753 5.045 -2.377 1.00 0.00 C ATOM 352 C PHE A 22 1.702 5.211 -3.561 1.00 0.00 C ATOM 353 O PHE A 22 2.903 5.412 -3.380 1.00 0.00 O ATOM 354 CB PHE A 22 1.158 5.990 -1.245 1.00 0.00 C ATOM 355 CG PHE A 22 0.126 7.037 -0.948 1.00 0.00 C ATOM 356 CD1 PHE A 22 0.143 8.254 -1.610 1.00 0.00 C ATOM 357 CD2 PHE A 22 -0.864 6.802 -0.010 1.00 0.00 C ATOM 358 CE1 PHE A 22 -0.809 9.217 -1.340 1.00 0.00 C ATOM 359 CE2 PHE A 22 -1.818 7.760 0.264 1.00 0.00 C ATOM 360 CZ PHE A 22 -1.792 8.970 -0.402 1.00 0.00 C ATOM 0 H PHE A 22 1.287 3.496 -1.063 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.255 5.298 -2.704 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.344 5.407 -0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.096 6.479 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.909 8.452 -2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.890 5.858 0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.785 10.162 -1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.585 7.564 0.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.539 9.721 -0.190 1.00 0.00 H new ATOM 370 N ASN A 23 1.157 5.130 -4.769 1.00 0.00 N ATOM 371 CA ASN A 23 1.960 5.275 -5.979 1.00 0.00 C ATOM 372 C ASN A 23 2.132 6.747 -6.338 1.00 0.00 C ATOM 373 O ASN A 23 1.397 7.286 -7.168 1.00 0.00 O ATOM 374 CB ASN A 23 1.314 4.524 -7.145 1.00 0.00 C ATOM 375 CG ASN A 23 -0.115 4.963 -7.399 1.00 0.00 C ATOM 376 OD1 ASN A 23 -1.060 4.323 -6.723 1.00 0.00 O flip ATOM 377 ND2 ASN A 23 -0.367 5.868 -8.196 1.00 0.00 N flip ATOM 0 H ASN A 23 0.165 4.965 -4.938 1.00 0.00 H new ATOM 0 HA ASN A 23 2.943 4.846 -5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.905 4.683 -8.047 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.330 3.454 -6.937 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.391 6.334 -8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.334 6.151 -8.357 1.00 0.00 H new ATOM 384 N GLY A 24 3.103 7.396 -5.703 1.00 0.00 N ATOM 385 CA GLY A 24 3.354 8.802 -5.964 1.00 0.00 C ATOM 386 C GLY A 24 2.389 9.711 -5.228 1.00 0.00 C ATOM 387 O GLY A 24 2.805 10.641 -4.536 1.00 0.00 O ATOM 0 H GLY A 24 3.721 6.973 -5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.375 9.046 -5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.278 8.988 -7.035 1.00 0.00 H new ATOM 391 N ARG A 25 1.097 9.442 -5.378 1.00 0.00 N ATOM 392 CA ARG A 25 0.065 10.239 -4.725 1.00 0.00 C ATOM 393 C ARG A 25 -1.266 9.491 -4.680 1.00 0.00 C ATOM 394 O ARG A 25 -2.047 9.654 -3.742 1.00 0.00 O ATOM 395 CB ARG A 25 -0.112 11.573 -5.452 1.00 0.00 C ATOM 396 CG ARG A 25 -0.619 11.428 -6.877 1.00 0.00 C ATOM 397 CD ARG A 25 -0.112 12.551 -7.767 1.00 0.00 C ATOM 398 NE ARG A 25 -0.096 12.169 -9.177 1.00 0.00 N ATOM 399 CZ ARG A 25 -0.039 13.039 -10.182 1.00 0.00 C ATOM 400 NH1 ARG A 25 0.010 14.344 -9.937 1.00 0.00 N ATOM 401 NH2 ARG A 25 -0.028 12.606 -11.435 1.00 0.00 N ATOM 0 H ARG A 25 0.738 8.676 -5.948 1.00 0.00 H new ATOM 0 HA ARG A 25 0.385 10.427 -3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.809 12.194 -4.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.843 12.098 -5.467 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.298 10.468 -7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.709 11.426 -6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.744 13.430 -7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.894 12.833 -7.457 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.131 11.175 -9.405 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.004 14.683 -8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.054 15.007 -10.711 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.063 11.605 -11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.016 13.274 -12.205 1.00 0.00 H new ATOM 415 N THR A 26 -1.528 8.676 -5.700 1.00 0.00 N ATOM 416 CA THR A 26 -2.770 7.914 -5.769 1.00 0.00 C ATOM 417 C THR A 26 -2.623 6.554 -5.092 1.00 0.00 C ATOM 418 O THR A 26 -1.511 6.072 -4.879 1.00 0.00 O ATOM 419 CB THR A 26 -3.193 7.726 -7.227 1.00 0.00 C ATOM 420 OG1 THR A 26 -2.905 8.887 -7.986 1.00 0.00 O ATOM 421 CG2 THR A 26 -4.668 7.426 -7.388 1.00 0.00 C ATOM 0 H THR A 26 -0.897 8.528 -6.488 1.00 0.00 H new ATOM 0 HA THR A 26 -3.539 8.477 -5.240 1.00 0.00 H new ATOM 0 HB THR A 26 -2.623 6.869 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.181 8.747 -8.916 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.901 7.304 -8.446 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.913 6.508 -6.854 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.254 8.250 -6.980 1.00 0.00 H new ATOM 429 N CYS A 27 -3.757 5.942 -4.761 1.00 0.00 N ATOM 430 CA CYS A 27 -3.764 4.638 -4.110 1.00 0.00 C ATOM 431 C CYS A 27 -3.983 3.522 -5.133 1.00 0.00 C ATOM 432 O CYS A 27 -5.056 3.406 -5.725 1.00 0.00 O ATOM 433 CB CYS A 27 -4.853 4.589 -3.034 1.00 0.00 C ATOM 434 SG CYS A 27 -4.354 3.714 -1.514 1.00 0.00 S ATOM 0 H CYS A 27 -4.684 6.330 -4.934 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.793 4.486 -3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.141 5.608 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.737 4.103 -3.448 1.00 0.00 H new ATOM 439 N ALA A 28 -2.950 2.710 -5.334 1.00 0.00 N ATOM 440 CA ALA A 28 -3.002 1.602 -6.285 1.00 0.00 C ATOM 441 C ALA A 28 -3.394 0.294 -5.594 1.00 0.00 C ATOM 442 O ALA A 28 -3.582 0.262 -4.379 1.00 0.00 O ATOM 443 CB ALA A 28 -1.675 1.469 -7.008 1.00 0.00 C ATOM 0 H ALA A 28 -2.058 2.799 -4.847 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.774 1.819 -7.023 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.727 0.640 -7.714 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.460 2.392 -7.547 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.883 1.280 -6.283 1.00 0.00 H new ATOM 449 N LYS A 29 -3.535 -0.779 -6.375 1.00 0.00 N ATOM 450 CA LYS A 29 -3.930 -2.075 -5.824 1.00 0.00 C ATOM 451 C LYS A 29 -3.173 -3.222 -6.488 1.00 0.00 C ATOM 452 O LYS A 29 -2.956 -3.221 -7.700 1.00 0.00 O ATOM 453 CB LYS A 29 -5.437 -2.282 -5.991 1.00 0.00 C ATOM 454 CG LYS A 29 -6.011 -3.346 -5.068 1.00 0.00 C ATOM 455 CD LYS A 29 -7.415 -2.986 -4.605 1.00 0.00 C ATOM 456 CE LYS A 29 -8.448 -3.968 -5.134 1.00 0.00 C ATOM 457 NZ LYS A 29 -8.416 -5.259 -4.395 1.00 0.00 N ATOM 0 H LYS A 29 -3.383 -0.776 -7.384 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.678 -2.074 -4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.948 -1.337 -5.805 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.645 -2.559 -7.025 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.032 -4.305 -5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.361 -3.466 -4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.448 -2.974 -3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.663 -1.979 -4.942 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.442 -3.528 -5.053 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.266 -4.151 -6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.229 -5.842 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.534 -5.764 -4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.463 -5.075 -3.372 1.00 0.00 H new ATOM 471 N PHE A 30 -2.770 -4.195 -5.676 1.00 0.00 N ATOM 472 CA PHE A 30 -2.024 -5.347 -6.166 1.00 0.00 C ATOM 473 C PHE A 30 -2.262 -6.570 -5.280 1.00 0.00 C ATOM 474 O PHE A 30 -2.945 -6.482 -4.261 1.00 0.00 O ATOM 475 CB PHE A 30 -0.526 -5.009 -6.260 1.00 0.00 C ATOM 476 CG PHE A 30 0.205 -4.934 -4.938 1.00 0.00 C ATOM 477 CD1 PHE A 30 -0.480 -4.902 -3.731 1.00 0.00 C ATOM 478 CD2 PHE A 30 1.592 -4.906 -4.911 1.00 0.00 C ATOM 479 CE1 PHE A 30 0.203 -4.846 -2.532 1.00 0.00 C ATOM 480 CE2 PHE A 30 2.276 -4.854 -3.714 1.00 0.00 C ATOM 481 CZ PHE A 30 1.581 -4.825 -2.524 1.00 0.00 C ATOM 0 H PHE A 30 -2.949 -4.207 -4.672 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.382 -5.593 -7.166 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.040 -5.760 -6.883 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.418 -4.052 -6.771 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.560 -4.921 -3.730 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.143 -4.925 -5.839 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.343 -4.819 -1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.356 -4.836 -3.709 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.116 -4.786 -1.586 1.00 0.00 H new ATOM 491 N ILE A 31 -1.701 -7.712 -5.669 1.00 0.00 N ATOM 492 CA ILE A 31 -1.866 -8.933 -4.895 1.00 0.00 C ATOM 493 C ILE A 31 -0.759 -9.052 -3.859 1.00 0.00 C ATOM 494 O ILE A 31 0.359 -9.441 -4.183 1.00 0.00 O ATOM 495 CB ILE A 31 -1.850 -10.178 -5.800 1.00 0.00 C ATOM 496 CG1 ILE A 31 -2.894 -10.043 -6.909 1.00 0.00 C ATOM 497 CG2 ILE A 31 -2.097 -11.438 -4.982 1.00 0.00 C ATOM 498 CD1 ILE A 31 -4.317 -9.983 -6.396 1.00 0.00 C ATOM 0 H ILE A 31 -1.133 -7.815 -6.510 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.834 -8.879 -4.397 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.865 -10.258 -6.260 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.686 -9.141 -7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.798 -10.887 -7.592 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.082 -12.307 -5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.317 -11.540 -4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.069 -11.370 -4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.003 -9.887 -7.237 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.544 -10.896 -5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.430 -9.123 -5.736 1.00 0.00 H new ATOM 510 N TYR A 32 -1.078 -8.702 -2.617 1.00 0.00 N ATOM 511 CA TYR A 32 -0.105 -8.748 -1.533 1.00 0.00 C ATOM 512 C TYR A 32 -0.093 -10.112 -0.857 1.00 0.00 C ATOM 513 O TYR A 32 -1.092 -10.549 -0.288 1.00 0.00 O ATOM 514 CB TYR A 32 -0.422 -7.661 -0.505 1.00 0.00 C ATOM 515 CG TYR A 32 0.565 -7.586 0.637 1.00 0.00 C ATOM 516 CD1 TYR A 32 1.749 -6.872 0.512 1.00 0.00 C ATOM 517 CD2 TYR A 32 0.310 -8.225 1.844 1.00 0.00 C ATOM 518 CE1 TYR A 32 2.652 -6.798 1.555 1.00 0.00 C ATOM 519 CE2 TYR A 32 1.208 -8.154 2.892 1.00 0.00 C ATOM 520 CZ TYR A 32 2.377 -7.440 2.742 1.00 0.00 C ATOM 521 OH TYR A 32 3.274 -7.367 3.785 1.00 0.00 O ATOM 0 H TYR A 32 -2.005 -8.383 -2.337 1.00 0.00 H new ATOM 0 HA TYR A 32 0.884 -8.573 -1.958 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.451 -6.696 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.418 -7.839 -0.099 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.968 -6.366 -0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.605 -8.786 1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.569 -6.239 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.995 -8.656 3.824 1.00 0.00 H new ATOM 0 HH TYR A 32 3.308 -8.230 4.248 1.00 0.00 H new ATOM 531 N GLY A 33 1.051 -10.781 -0.932 1.00 0.00 N ATOM 532 CA GLY A 33 1.186 -12.094 -0.331 1.00 0.00 C ATOM 533 C GLY A 33 1.531 -12.033 1.143 1.00 0.00 C ATOM 534 O GLY A 33 0.993 -12.800 1.942 1.00 0.00 O ATOM 0 H GLY A 33 1.890 -10.437 -1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.254 -12.644 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.960 -12.652 -0.858 1.00 0.00 H new ATOM 538 N GLY A 34 2.430 -11.124 1.510 1.00 0.00 N ATOM 539 CA GLY A 34 2.818 -11.000 2.903 1.00 0.00 C ATOM 540 C GLY A 34 4.196 -10.389 3.096 1.00 0.00 C ATOM 541 O GLY A 34 4.536 -9.962 4.199 1.00 0.00 O ATOM 0 H GLY A 34 2.893 -10.476 0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.082 -10.388 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.798 -11.986 3.367 1.00 0.00 H new ATOM 545 N CYS A 35 4.997 -10.348 2.033 1.00 0.00 N ATOM 546 CA CYS A 35 6.341 -9.786 2.121 1.00 0.00 C ATOM 547 C CYS A 35 6.442 -8.464 1.361 1.00 0.00 C ATOM 548 O CYS A 35 6.720 -8.438 0.161 1.00 0.00 O ATOM 549 CB CYS A 35 7.377 -10.787 1.598 1.00 0.00 C ATOM 550 SG CYS A 35 7.441 -12.347 2.541 1.00 0.00 S ATOM 0 H CYS A 35 4.741 -10.694 1.108 1.00 0.00 H new ATOM 0 HA CYS A 35 6.550 -9.584 3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.155 -11.013 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.362 -10.320 1.620 1.00 0.00 H new ATOM 555 N GLY A 36 6.219 -7.366 2.077 1.00 0.00 N ATOM 556 CA GLY A 36 6.295 -6.054 1.464 1.00 0.00 C ATOM 557 C GLY A 36 7.645 -5.402 1.679 1.00 0.00 C ATOM 558 O GLY A 36 8.253 -4.893 0.736 1.00 0.00 O ATOM 0 H GLY A 36 5.987 -7.362 3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.102 -6.142 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.514 -5.415 1.878 1.00 0.00 H new ATOM 562 N GLY A 37 8.112 -5.423 2.925 1.00 0.00 N ATOM 563 CA GLY A 37 9.396 -4.835 3.250 1.00 0.00 C ATOM 564 C GLY A 37 9.424 -3.344 3.009 1.00 0.00 C ATOM 565 O GLY A 37 10.378 -2.817 2.437 1.00 0.00 O ATOM 0 H GLY A 37 7.620 -5.839 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.630 -5.036 4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.173 -5.312 2.652 1.00 0.00 H new ATOM 569 N ASN A 38 8.372 -2.657 3.439 1.00 0.00 N ATOM 570 CA ASN A 38 8.287 -1.220 3.254 1.00 0.00 C ATOM 571 C ASN A 38 7.125 -0.621 4.043 1.00 0.00 C ATOM 572 O ASN A 38 6.261 -1.335 4.551 1.00 0.00 O ATOM 573 CB ASN A 38 8.135 -0.901 1.769 1.00 0.00 C ATOM 574 CG ASN A 38 8.447 0.547 1.446 1.00 0.00 C ATOM 575 OD1 ASN A 38 7.567 1.406 1.481 1.00 0.00 O ATOM 576 ND2 ASN A 38 9.707 0.824 1.129 1.00 0.00 N ATOM 0 H ASN A 38 7.572 -3.073 3.915 1.00 0.00 H new ATOM 0 HA ASN A 38 9.207 -0.774 3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.797 -1.548 1.193 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.116 -1.127 1.456 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.977 1.781 0.902 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.404 0.080 1.113 1.00 0.00 H new ATOM 583 N GLY A 39 7.127 0.702 4.140 1.00 0.00 N ATOM 584 CA GLY A 39 6.093 1.422 4.863 1.00 0.00 C ATOM 585 C GLY A 39 5.049 2.045 3.950 1.00 0.00 C ATOM 586 O GLY A 39 4.151 2.745 4.415 1.00 0.00 O ATOM 0 H GLY A 39 7.840 1.300 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.600 0.740 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.556 2.205 5.463 1.00 0.00 H new ATOM 590 N ASN A 40 5.184 1.819 2.645 1.00 0.00 N ATOM 591 CA ASN A 40 4.265 2.395 1.667 1.00 0.00 C ATOM 592 C ASN A 40 3.045 1.497 1.434 1.00 0.00 C ATOM 593 O ASN A 40 2.076 1.916 0.794 1.00 0.00 O ATOM 594 CB ASN A 40 5.018 2.631 0.351 1.00 0.00 C ATOM 595 CG ASN A 40 4.105 2.903 -0.827 1.00 0.00 C ATOM 596 OD1 ASN A 40 3.912 2.043 -1.689 1.00 0.00 O ATOM 597 ND2 ASN A 40 3.547 4.105 -0.876 1.00 0.00 N ATOM 0 H ASN A 40 5.921 1.241 2.241 1.00 0.00 H new ATOM 0 HA ASN A 40 3.893 3.343 2.057 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.697 3.474 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.632 1.757 0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 40 2.929 4.349 -1.650 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.736 4.785 -0.140 1.00 0.00 H new ATOM 604 N LYS A 41 3.088 0.273 1.960 1.00 0.00 N ATOM 605 CA LYS A 41 1.972 -0.661 1.811 1.00 0.00 C ATOM 606 C LYS A 41 0.766 -0.222 2.635 1.00 0.00 C ATOM 607 O LYS A 41 0.875 0.629 3.518 1.00 0.00 O ATOM 608 CB LYS A 41 2.385 -2.074 2.235 1.00 0.00 C ATOM 609 CG LYS A 41 3.454 -2.694 1.354 1.00 0.00 C ATOM 610 CD LYS A 41 2.864 -3.264 0.071 1.00 0.00 C ATOM 611 CE LYS A 41 2.403 -2.165 -0.877 1.00 0.00 C ATOM 612 NZ LYS A 41 2.879 -2.380 -2.272 1.00 0.00 N ATOM 0 H LYS A 41 3.879 -0.093 2.490 1.00 0.00 H new ATOM 0 HA LYS A 41 1.695 -0.666 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.748 -2.043 3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.505 -2.717 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.204 -1.942 1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.965 -3.485 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.609 -3.885 -0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.021 -3.911 0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.314 -2.117 -0.871 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.766 -1.202 -0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.071 -1.461 -2.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.751 -2.947 -2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.148 -2.883 -2.815 1.00 0.00 H new ATOM 626 N PHE A 42 -0.385 -0.822 2.339 1.00 0.00 N ATOM 627 CA PHE A 42 -1.626 -0.514 3.041 1.00 0.00 C ATOM 628 C PHE A 42 -2.631 -1.654 2.873 1.00 0.00 C ATOM 629 O PHE A 42 -2.687 -2.288 1.820 1.00 0.00 O ATOM 630 CB PHE A 42 -2.227 0.792 2.516 1.00 0.00 C ATOM 631 CG PHE A 42 -1.334 1.984 2.703 1.00 0.00 C ATOM 632 CD1 PHE A 42 -1.178 2.561 3.953 1.00 0.00 C ATOM 633 CD2 PHE A 42 -0.648 2.527 1.628 1.00 0.00 C ATOM 634 CE1 PHE A 42 -0.355 3.657 4.129 1.00 0.00 C ATOM 635 CE2 PHE A 42 0.176 3.624 1.798 1.00 0.00 C ATOM 636 CZ PHE A 42 0.322 4.189 3.049 1.00 0.00 C ATOM 0 H PHE A 42 -0.482 -1.530 1.611 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.400 -0.397 4.101 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.450 0.679 1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.174 0.976 3.023 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.706 2.149 4.800 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.758 2.089 0.647 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.241 4.097 5.109 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.705 4.039 0.953 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.965 5.046 3.183 1.00 0.00 H new ATOM 646 N PRO A 43 -3.441 -1.932 3.909 1.00 0.00 N ATOM 647 CA PRO A 43 -4.441 -3.004 3.862 1.00 0.00 C ATOM 648 C PRO A 43 -5.653 -2.636 3.012 1.00 0.00 C ATOM 649 O PRO A 43 -6.130 -3.443 2.214 1.00 0.00 O ATOM 650 CB PRO A 43 -4.846 -3.166 5.327 1.00 0.00 C ATOM 651 CG PRO A 43 -4.622 -1.823 5.929 1.00 0.00 C ATOM 652 CD PRO A 43 -3.442 -1.230 5.206 1.00 0.00 C ATOM 0 HA PRO A 43 -4.045 -3.912 3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.888 -3.473 5.419 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.245 -3.928 5.823 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.505 -1.193 5.815 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.423 -1.904 6.998 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.550 -0.153 5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.513 -1.395 5.752 1.00 0.00 H new ATOM 660 N THR A 44 -6.153 -1.416 3.189 1.00 0.00 N ATOM 661 CA THR A 44 -7.314 -0.950 2.438 1.00 0.00 C ATOM 662 C THR A 44 -7.077 0.445 1.865 1.00 0.00 C ATOM 663 O THR A 44 -6.148 1.145 2.268 1.00 0.00 O ATOM 664 CB THR A 44 -8.554 -0.940 3.332 1.00 0.00 C ATOM 665 OG1 THR A 44 -8.251 -0.393 4.604 1.00 0.00 O ATOM 666 CG2 THR A 44 -9.143 -2.317 3.555 1.00 0.00 C ATOM 0 H THR A 44 -5.773 -0.734 3.845 1.00 0.00 H new ATOM 0 HA THR A 44 -7.474 -1.639 1.608 1.00 0.00 H new ATOM 0 HB THR A 44 -9.286 -0.330 2.803 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.057 -0.394 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 44 -10.020 -2.238 4.198 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.433 -2.748 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.401 -2.957 4.031 1.00 0.00 H new ATOM 674 N GLN A 45 -7.928 0.840 0.921 1.00 0.00 N ATOM 675 CA GLN A 45 -7.818 2.150 0.290 1.00 0.00 C ATOM 676 C GLN A 45 -8.049 3.265 1.304 1.00 0.00 C ATOM 677 O GLN A 45 -7.418 4.319 1.237 1.00 0.00 O ATOM 678 CB GLN A 45 -8.826 2.273 -0.854 1.00 0.00 C ATOM 679 CG GLN A 45 -8.471 3.352 -1.864 1.00 0.00 C ATOM 680 CD GLN A 45 -9.673 4.179 -2.282 1.00 0.00 C ATOM 681 OE1 GLN A 45 -9.727 5.383 -2.037 1.00 0.00 O ATOM 682 NE2 GLN A 45 -10.644 3.531 -2.916 1.00 0.00 N ATOM 0 H GLN A 45 -8.701 0.270 0.577 1.00 0.00 H new ATOM 0 HA GLN A 45 -6.808 2.249 -0.109 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -8.898 1.315 -1.369 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.811 2.486 -0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.713 4.009 -1.437 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.030 2.888 -2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.556 2.531 -3.098 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.478 4.033 -3.221 1.00 0.00 H new ATOM 691 N GLU A 46 -8.956 3.024 2.245 1.00 0.00 N ATOM 692 CA GLU A 46 -9.269 4.008 3.273 1.00 0.00 C ATOM 693 C GLU A 46 -8.082 4.218 4.208 1.00 0.00 C ATOM 694 O GLU A 46 -7.959 5.262 4.847 1.00 0.00 O ATOM 695 CB GLU A 46 -10.494 3.566 4.076 1.00 0.00 C ATOM 696 CG GLU A 46 -10.329 2.207 4.736 1.00 0.00 C ATOM 697 CD GLU A 46 -11.633 1.436 4.815 1.00 0.00 C ATOM 698 OE1 GLU A 46 -12.565 1.914 5.497 1.00 0.00 O ATOM 699 OE2 GLU A 46 -11.724 0.357 4.194 1.00 0.00 O ATOM 0 H GLU A 46 -9.487 2.156 2.316 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.489 4.954 2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.703 4.311 4.844 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.360 3.537 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -9.598 1.622 4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.929 2.341 5.741 1.00 0.00 H new ATOM 706 N ALA A 47 -7.210 3.216 4.287 1.00 0.00 N ATOM 707 CA ALA A 47 -6.036 3.292 5.145 1.00 0.00 C ATOM 708 C ALA A 47 -5.014 4.285 4.601 1.00 0.00 C ATOM 709 O ALA A 47 -4.376 5.011 5.363 1.00 0.00 O ATOM 710 CB ALA A 47 -5.406 1.916 5.298 1.00 0.00 C ATOM 0 H ALA A 47 -7.296 2.343 3.766 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.358 3.646 6.124 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.529 1.987 5.942 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.129 1.232 5.743 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.108 1.541 4.319 1.00 0.00 H new ATOM 716 N CYS A 48 -4.859 4.310 3.281 1.00 0.00 N ATOM 717 CA CYS A 48 -3.907 5.215 2.645 1.00 0.00 C ATOM 718 C CYS A 48 -4.450 6.642 2.594 1.00 0.00 C ATOM 719 O CYS A 48 -3.728 7.600 2.866 1.00 0.00 O ATOM 720 CB CYS A 48 -3.558 4.725 1.233 1.00 0.00 C ATOM 721 SG CYS A 48 -4.868 4.980 -0.012 1.00 0.00 S ATOM 0 H CYS A 48 -5.378 3.717 2.633 1.00 0.00 H new ATOM 0 HA CYS A 48 -2.999 5.221 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.655 5.236 0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.323 3.662 1.280 1.00 0.00 H new ATOM 726 N MET A 49 -5.724 6.775 2.243 1.00 0.00 N ATOM 727 CA MET A 49 -6.358 8.084 2.155 1.00 0.00 C ATOM 728 C MET A 49 -6.385 8.775 3.515 1.00 0.00 C ATOM 729 O MET A 49 -6.282 9.998 3.602 1.00 0.00 O ATOM 730 CB MET A 49 -7.781 7.947 1.606 1.00 0.00 C ATOM 731 CG MET A 49 -7.972 8.591 0.243 1.00 0.00 C ATOM 732 SD MET A 49 -9.708 8.854 -0.164 1.00 0.00 S ATOM 733 CE MET A 49 -10.052 10.345 0.766 1.00 0.00 C ATOM 0 H MET A 49 -6.337 5.993 2.015 1.00 0.00 H new ATOM 0 HA MET A 49 -5.770 8.699 1.473 1.00 0.00 H new ATOM 0 HB2 MET A 49 -8.035 6.889 1.537 1.00 0.00 H new ATOM 0 HB3 MET A 49 -8.479 8.397 2.312 1.00 0.00 H new ATOM 0 HG2 MET A 49 -7.449 9.547 0.221 1.00 0.00 H new ATOM 0 HG3 MET A 49 -7.516 7.960 -0.520 1.00 0.00 H new ATOM 0 HE1 MET A 49 -11.063 10.296 1.172 1.00 0.00 H new ATOM 0 HE2 MET A 49 -9.337 10.437 1.584 1.00 0.00 H new ATOM 0 HE3 MET A 49 -9.966 11.211 0.110 1.00 0.00 H new ATOM 743 N LYS A 50 -6.532 7.986 4.573 1.00 0.00 N ATOM 744 CA LYS A 50 -6.580 8.525 5.928 1.00 0.00 C ATOM 745 C LYS A 50 -5.189 8.604 6.558 1.00 0.00 C ATOM 746 O LYS A 50 -5.034 9.121 7.664 1.00 0.00 O ATOM 747 CB LYS A 50 -7.494 7.663 6.801 1.00 0.00 C ATOM 748 CG LYS A 50 -7.743 8.245 8.184 1.00 0.00 C ATOM 749 CD LYS A 50 -8.662 7.356 9.006 1.00 0.00 C ATOM 750 CE LYS A 50 -7.902 6.631 10.106 1.00 0.00 C ATOM 751 NZ LYS A 50 -8.284 7.121 11.460 1.00 0.00 N ATOM 0 H LYS A 50 -6.620 6.971 4.519 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.977 9.538 5.866 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.450 7.533 6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.052 6.672 6.907 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.793 8.368 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.185 9.237 8.088 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.454 7.960 9.448 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.143 6.627 8.354 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.098 5.561 10.038 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.831 6.769 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.744 6.602 12.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.073 8.137 11.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.301 6.966 11.611 1.00 0.00 H new ATOM 765 N ARG A 51 -4.181 8.085 5.862 1.00 0.00 N ATOM 766 CA ARG A 51 -2.818 8.101 6.383 1.00 0.00 C ATOM 767 C ARG A 51 -1.954 9.144 5.677 1.00 0.00 C ATOM 768 O ARG A 51 -1.018 9.683 6.268 1.00 0.00 O ATOM 769 CB ARG A 51 -2.183 6.717 6.236 1.00 0.00 C ATOM 770 CG ARG A 51 -2.602 5.737 7.320 1.00 0.00 C ATOM 771 CD ARG A 51 -2.043 6.132 8.677 1.00 0.00 C ATOM 772 NE ARG A 51 -3.081 6.642 9.569 1.00 0.00 N ATOM 773 CZ ARG A 51 -2.958 6.705 10.893 1.00 0.00 C ATOM 774 NH1 ARG A 51 -1.843 6.291 11.483 1.00 0.00 N ATOM 775 NH2 ARG A 51 -3.951 7.183 11.630 1.00 0.00 N ATOM 0 H ARG A 51 -4.281 7.652 4.944 1.00 0.00 H new ATOM 0 HA ARG A 51 -2.872 8.369 7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -2.450 6.305 5.263 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.098 6.821 6.251 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.690 5.695 7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.256 4.736 7.060 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.562 5.268 9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.273 6.892 8.545 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.953 6.970 9.152 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.075 5.922 10.921 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.754 6.342 12.498 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.810 7.503 11.183 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.856 7.231 12.644 1.00 0.00 H new ATOM 789 N CYS A 52 -2.258 9.418 4.413 1.00 0.00 N ATOM 790 CA CYS A 52 -1.487 10.390 3.641 1.00 0.00 C ATOM 791 C CYS A 52 -2.375 11.499 3.074 1.00 0.00 C ATOM 792 O CYS A 52 -1.933 12.637 2.922 1.00 0.00 O ATOM 793 CB CYS A 52 -0.740 9.688 2.505 1.00 0.00 C ATOM 794 SG CYS A 52 1.071 9.659 2.707 1.00 0.00 S ATOM 0 H CYS A 52 -3.027 8.985 3.902 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.769 10.852 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.102 8.663 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -0.982 10.184 1.565 1.00 0.00 H new ATOM 799 N ALA A 53 -3.620 11.163 2.755 1.00 0.00 N ATOM 800 CA ALA A 53 -4.550 12.138 2.197 1.00 0.00 C ATOM 801 C ALA A 53 -5.273 12.908 3.297 1.00 0.00 C ATOM 802 O ALA A 53 -5.684 14.050 3.099 1.00 0.00 O ATOM 803 CB ALA A 53 -5.554 11.449 1.285 1.00 0.00 C ATOM 0 H ALA A 53 -4.008 10.227 2.873 1.00 0.00 H new ATOM 0 HA ALA A 53 -3.974 12.854 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -6.242 12.189 0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.026 10.955 0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.115 10.709 1.855 1.00 0.00 H new ATOM 809 N LYS A 54 -5.424 12.277 4.457 1.00 0.00 N ATOM 810 CA LYS A 54 -6.100 12.911 5.584 1.00 0.00 C ATOM 811 C LYS A 54 -5.106 13.278 6.681 1.00 0.00 C ATOM 812 O LYS A 54 -5.306 14.247 7.412 1.00 0.00 O ATOM 813 CB LYS A 54 -7.180 11.984 6.144 1.00 0.00 C ATOM 814 CG LYS A 54 -8.362 12.725 6.750 1.00 0.00 C ATOM 815 CD LYS A 54 -8.157 12.985 8.234 1.00 0.00 C ATOM 816 CE LYS A 54 -9.424 12.711 9.028 1.00 0.00 C ATOM 817 NZ LYS A 54 -9.332 13.234 10.420 1.00 0.00 N ATOM 0 H LYS A 54 -5.089 11.331 4.641 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.568 13.828 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.539 11.334 5.346 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.737 11.340 6.904 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.504 13.672 6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.271 12.142 6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.349 12.355 8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.849 14.020 8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.275 13.169 8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.610 11.637 9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.216 13.027 10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -8.536 12.778 10.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -9.180 14.263 10.395 1.00 0.00 H new ATOM 831 N ALA A 55 -4.035 12.498 6.790 1.00 0.00 N ATOM 832 CA ALA A 55 -3.011 12.744 7.797 1.00 0.00 C ATOM 833 C ALA A 55 -2.026 13.810 7.332 1.00 0.00 C ATOM 834 O ALA A 55 -1.276 13.542 6.370 1.00 0.00 O ATOM 835 CB ALA A 55 -2.278 11.453 8.131 1.00 0.00 C ATOM 836 OXT ALA A 55 -2.013 14.905 7.933 1.00 0.00 O ATOM 0 H ALA A 55 -3.855 11.691 6.193 1.00 0.00 H new ATOM 0 HA ALA A 55 -3.504 13.112 8.697 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -1.516 11.652 8.885 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.988 10.721 8.517 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.805 11.060 7.231 1.00 0.00 H new TER 842 ALA A 55