USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 44 CYS SG : rot -156:sc= 0.198 USER MOD Set 1.2: A 49 CYS SG : rot 156:sc= -0.244 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.51 X(o=-2.6,f=-2.9) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -0.366 USER MOD Set 2.2: A 56 ASN : amide:sc= -2.71! K(o=-3.1!,f=-0.76) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -5.44! K(o=-5.4!,f=-3.3) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS : no HE2:sc= 0.906 K(o=0.91,f=-6!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.159 -7.150 -6.313 1.00 0.00 N ATOM 54 CA TYR A 42 -11.029 -5.757 -5.777 1.00 0.00 C ATOM 55 C TYR A 42 -9.641 -5.213 -6.023 1.00 0.00 C ATOM 56 O TYR A 42 -8.855 -5.061 -5.115 1.00 0.00 O ATOM 57 CB TYR A 42 -11.285 -5.789 -4.259 1.00 0.00 C ATOM 58 CG TYR A 42 -12.742 -6.174 -4.004 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.759 -5.292 -4.305 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.061 -7.406 -3.475 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.076 -5.638 -4.080 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.377 -7.752 -3.250 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.395 -6.871 -3.551 1.00 0.00 C ATOM 64 OH TYR A 42 -16.713 -7.220 -3.329 1.00 0.00 O ATOM 0 HA TYR A 42 -11.752 -5.116 -6.282 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.618 -6.506 -3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.072 -4.814 -3.821 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.523 -4.323 -4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.274 -8.106 -3.235 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.863 -4.938 -4.320 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.613 -8.721 -2.835 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.753 -8.124 -2.953 1.00 0.00 H new ATOM 74 N SER A 43 -9.364 -4.930 -7.261 1.00 0.00 N ATOM 75 CA SER A 43 -8.019 -4.385 -7.623 1.00 0.00 C ATOM 76 C SER A 43 -8.096 -2.870 -7.815 1.00 0.00 C ATOM 77 O SER A 43 -8.126 -2.377 -8.925 1.00 0.00 O ATOM 78 CB SER A 43 -7.574 -5.044 -8.943 1.00 0.00 C ATOM 79 OG SER A 43 -8.079 -6.368 -8.852 1.00 0.00 O ATOM 0 H SER A 43 -10.008 -5.051 -8.043 1.00 0.00 H new ATOM 0 HA SER A 43 -7.307 -4.599 -6.826 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.981 -4.520 -9.808 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.489 -5.037 -9.047 1.00 0.00 H new ATOM 0 HG SER A 43 -7.840 -6.866 -9.662 1.00 0.00 H new ATOM 85 N CYS A 44 -8.126 -2.161 -6.721 1.00 0.00 N ATOM 86 CA CYS A 44 -8.202 -0.681 -6.810 1.00 0.00 C ATOM 87 C CYS A 44 -7.184 -0.132 -7.800 1.00 0.00 C ATOM 88 O CYS A 44 -6.026 -0.500 -7.773 1.00 0.00 O ATOM 89 CB CYS A 44 -7.897 -0.096 -5.424 1.00 0.00 C ATOM 90 SG CYS A 44 -7.380 1.635 -5.350 1.00 0.00 S ATOM 0 H CYS A 44 -8.101 -2.542 -5.775 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.200 -0.404 -7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.788 -0.208 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.114 -0.702 -4.967 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.687 1.835 -4.268 1.00 0.00 H new ATOM 95 N ASP A 45 -7.643 0.748 -8.664 1.00 0.00 N ATOM 96 CA ASP A 45 -6.730 1.358 -9.685 1.00 0.00 C ATOM 97 C ASP A 45 -6.593 2.852 -9.437 1.00 0.00 C ATOM 98 O ASP A 45 -6.771 3.655 -10.330 1.00 0.00 O ATOM 99 CB ASP A 45 -7.351 1.146 -11.075 1.00 0.00 C ATOM 100 CG ASP A 45 -6.393 1.678 -12.143 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.449 0.961 -12.428 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.659 2.772 -12.612 1.00 0.00 O ATOM 0 H ASP A 45 -8.610 1.069 -8.705 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.747 0.892 -9.621 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.547 0.087 -11.241 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.309 1.661 -11.140 1.00 0.00 H new ATOM 107 N HIS A 46 -6.274 3.197 -8.218 1.00 0.00 N ATOM 108 CA HIS A 46 -6.119 4.629 -7.873 1.00 0.00 C ATOM 109 C HIS A 46 -4.751 5.151 -8.406 1.00 0.00 C ATOM 110 O HIS A 46 -3.790 4.409 -8.447 1.00 0.00 O ATOM 111 CB HIS A 46 -6.177 4.718 -6.318 1.00 0.00 C ATOM 112 CG HIS A 46 -5.422 5.946 -5.789 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.946 6.892 -5.170 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.075 6.239 -5.835 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.086 7.750 -4.815 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.853 7.421 -5.199 1.00 0.00 N ATOM 0 H HIS A 46 -6.115 2.545 -7.450 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.902 5.240 -8.322 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.217 4.764 -5.995 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.748 3.814 -5.886 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.317 5.627 -6.302 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.324 8.647 -4.263 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -2.976 7.922 -5.055 1.00 0.00 H new ATOM 124 N PRO A 47 -4.688 6.428 -8.807 1.00 0.00 N ATOM 125 CA PRO A 47 -3.437 6.992 -9.320 1.00 0.00 C ATOM 126 C PRO A 47 -2.269 6.728 -8.361 1.00 0.00 C ATOM 127 O PRO A 47 -2.103 7.418 -7.374 1.00 0.00 O ATOM 128 CB PRO A 47 -3.711 8.527 -9.455 1.00 0.00 C ATOM 129 CG PRO A 47 -5.216 8.760 -9.078 1.00 0.00 C ATOM 130 CD PRO A 47 -5.827 7.370 -8.760 1.00 0.00 C ATOM 0 HA PRO A 47 -3.151 6.539 -10.270 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.056 9.095 -8.795 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.511 8.866 -10.471 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.299 9.423 -8.217 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.750 9.236 -9.900 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.303 7.364 -7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.592 7.100 -9.488 1.00 0.00 H new ATOM 138 N GLY A 48 -1.480 5.729 -8.677 1.00 0.00 N ATOM 139 CA GLY A 48 -0.312 5.394 -7.801 1.00 0.00 C ATOM 140 C GLY A 48 -0.710 4.365 -6.739 1.00 0.00 C ATOM 141 O GLY A 48 -0.651 4.640 -5.558 1.00 0.00 O ATOM 0 H GLY A 48 -1.593 5.134 -9.498 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.503 5.001 -8.408 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.058 6.298 -7.318 1.00 0.00 H new ATOM 145 N CYS A 49 -1.109 3.191 -7.189 1.00 0.00 N ATOM 146 CA CYS A 49 -1.519 2.114 -6.227 1.00 0.00 C ATOM 147 C CYS A 49 -0.777 0.821 -6.504 1.00 0.00 C ATOM 148 O CYS A 49 -0.205 0.638 -7.560 1.00 0.00 O ATOM 149 CB CYS A 49 -3.016 1.852 -6.408 1.00 0.00 C ATOM 150 SG CYS A 49 -3.762 0.575 -5.367 1.00 0.00 S ATOM 0 H CYS A 49 -1.167 2.936 -8.175 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.287 2.444 -5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.547 2.787 -6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.188 1.582 -7.450 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.038 0.798 -5.254 1.00 0.00 H new ATOM 155 N ASP A 50 -0.801 -0.056 -5.543 1.00 0.00 N ATOM 156 CA ASP A 50 -0.107 -1.350 -5.717 1.00 0.00 C ATOM 157 C ASP A 50 -0.475 -2.321 -4.598 1.00 0.00 C ATOM 158 O ASP A 50 0.258 -3.249 -4.318 1.00 0.00 O ATOM 159 CB ASP A 50 1.409 -1.095 -5.673 1.00 0.00 C ATOM 160 CG ASP A 50 1.784 -0.513 -4.310 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.125 0.440 -3.928 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.709 -1.054 -3.727 1.00 0.00 O ATOM 0 H ASP A 50 -1.272 0.071 -4.647 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.405 -1.788 -6.669 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.951 -2.025 -5.846 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.697 -0.406 -6.467 1.00 0.00 H new ATOM 167 N LYS A 51 -1.616 -2.087 -3.972 1.00 0.00 N ATOM 168 CA LYS A 51 -2.061 -2.990 -2.857 1.00 0.00 C ATOM 169 C LYS A 51 -3.285 -3.793 -3.257 1.00 0.00 C ATOM 170 O LYS A 51 -4.398 -3.443 -2.917 1.00 0.00 O ATOM 171 CB LYS A 51 -2.433 -2.129 -1.647 1.00 0.00 C ATOM 172 CG LYS A 51 -1.225 -1.263 -1.246 1.00 0.00 C ATOM 173 CD LYS A 51 -1.417 -0.734 0.184 1.00 0.00 C ATOM 174 CE LYS A 51 -0.102 -0.121 0.670 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.276 0.483 2.021 1.00 0.00 N ATOM 0 H LYS A 51 -2.249 -1.317 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.247 -3.676 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.286 -1.494 -1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.732 -2.764 -0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.309 -1.850 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.116 -0.430 -1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.211 0.013 0.206 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.723 -1.544 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.672 -0.887 0.705 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.234 0.640 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.626 0.895 2.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.000 1.228 1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.575 -0.252 2.694 1.00 0.00 H new ATOM 189 N ALA A 52 -3.064 -4.856 -3.974 1.00 0.00 N ATOM 190 CA ALA A 52 -4.214 -5.688 -4.399 1.00 0.00 C ATOM 191 C ALA A 52 -5.015 -6.120 -3.185 1.00 0.00 C ATOM 192 O ALA A 52 -4.544 -6.040 -2.068 1.00 0.00 O ATOM 193 CB ALA A 52 -3.680 -6.935 -5.124 1.00 0.00 C ATOM 0 H ALA A 52 -2.147 -5.180 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.857 -5.111 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.517 -7.557 -5.443 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.102 -6.629 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.042 -7.504 -4.448 1.00 0.00 H new ATOM 199 N PHE A 53 -6.217 -6.569 -3.420 1.00 0.00 N ATOM 200 CA PHE A 53 -7.077 -7.014 -2.279 1.00 0.00 C ATOM 201 C PHE A 53 -7.896 -8.246 -2.646 1.00 0.00 C ATOM 202 O PHE A 53 -7.742 -8.814 -3.709 1.00 0.00 O ATOM 203 CB PHE A 53 -8.051 -5.865 -1.945 1.00 0.00 C ATOM 204 CG PHE A 53 -7.328 -4.809 -1.107 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.236 -4.944 0.268 1.00 0.00 C ATOM 206 CD2 PHE A 53 -6.762 -3.699 -1.711 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.591 -3.985 1.023 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.118 -2.743 -0.954 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.033 -2.886 0.412 1.00 0.00 C ATOM 0 H PHE A 53 -6.642 -6.648 -4.344 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.438 -7.266 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.431 -5.418 -2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.912 -6.251 -1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.672 -5.805 0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -6.825 -3.581 -2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.524 -4.098 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.680 -1.881 -1.434 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.529 -2.136 1.004 1.00 0.00 H new ATOM 219 N VAL A 54 -8.755 -8.628 -1.737 1.00 0.00 N ATOM 220 CA VAL A 54 -9.622 -9.818 -1.967 1.00 0.00 C ATOM 221 C VAL A 54 -11.009 -9.567 -1.387 1.00 0.00 C ATOM 222 O VAL A 54 -12.000 -10.034 -1.911 1.00 0.00 O ATOM 223 CB VAL A 54 -8.992 -11.026 -1.255 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.669 -12.308 -1.743 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.500 -11.087 -1.591 1.00 0.00 C ATOM 0 H VAL A 54 -8.893 -8.162 -0.840 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.710 -10.008 -3.037 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.124 -10.927 -0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.225 -13.168 -1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.734 -12.266 -1.517 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.530 -12.406 -2.820 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.048 -11.942 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.374 -11.191 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.014 -10.171 -1.256 1.00 0.00 H new ATOM 235 N ARG A 55 -11.052 -8.826 -0.300 1.00 0.00 N ATOM 236 CA ARG A 55 -12.360 -8.522 0.340 1.00 0.00 C ATOM 237 C ARG A 55 -12.949 -7.251 -0.258 1.00 0.00 C ATOM 238 O ARG A 55 -12.297 -6.563 -1.018 1.00 0.00 O ATOM 239 CB ARG A 55 -12.130 -8.294 1.854 1.00 0.00 C ATOM 240 CG ARG A 55 -11.457 -9.550 2.489 1.00 0.00 C ATOM 241 CD ARG A 55 -9.927 -9.378 2.508 1.00 0.00 C ATOM 242 NE ARG A 55 -9.320 -10.519 3.258 1.00 0.00 N ATOM 243 CZ ARG A 55 -9.083 -11.646 2.640 1.00 0.00 C ATOM 244 NH1 ARG A 55 -10.088 -12.418 2.327 1.00 0.00 N ATOM 245 NH2 ARG A 55 -7.850 -11.962 2.356 1.00 0.00 N ATOM 0 H ARG A 55 -10.237 -8.424 0.164 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.045 -9.353 0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.500 -7.418 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.081 -8.092 2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.827 -9.696 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.724 -10.441 1.921 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.539 -9.347 1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.660 -8.432 2.980 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.092 -10.419 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.040 -12.138 2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.922 -13.301 1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.090 -11.334 2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.646 -12.837 1.874 1.00 0.00 H new ATOM 259 N ASN A 56 -14.175 -6.957 0.092 1.00 0.00 N ATOM 260 CA ASN A 56 -14.822 -5.725 -0.451 1.00 0.00 C ATOM 261 C ASN A 56 -14.563 -4.532 0.456 1.00 0.00 C ATOM 262 O ASN A 56 -13.937 -3.569 0.056 1.00 0.00 O ATOM 263 CB ASN A 56 -16.338 -5.969 -0.524 1.00 0.00 C ATOM 264 CG ASN A 56 -16.994 -4.853 -1.341 1.00 0.00 C ATOM 265 OD1 ASN A 56 -18.167 -4.903 -1.652 1.00 0.00 O ATOM 266 ND2 ASN A 56 -16.272 -3.830 -1.708 1.00 0.00 N ATOM 0 H ASN A 56 -14.752 -7.511 0.725 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.409 -5.510 -1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.540 -6.937 -0.982 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.762 -5.997 0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.693 -3.078 -2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.286 -3.782 -1.450 1.00 0.00 H new ATOM 273 N HIS A 57 -15.047 -4.614 1.664 1.00 0.00 N ATOM 274 CA HIS A 57 -14.839 -3.494 2.616 1.00 0.00 C ATOM 275 C HIS A 57 -13.377 -3.019 2.579 1.00 0.00 C ATOM 276 O HIS A 57 -13.112 -1.835 2.563 1.00 0.00 O ATOM 277 CB HIS A 57 -15.237 -4.011 4.047 1.00 0.00 C ATOM 278 CG HIS A 57 -14.225 -3.560 5.119 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.247 -4.235 5.502 1.00 0.00 N ATOM 280 CD2 HIS A 57 -14.172 -2.389 5.849 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.580 -3.626 6.388 1.00 0.00 C ATOM 282 NE2 HIS A 57 -13.094 -2.431 6.681 1.00 0.00 N ATOM 0 H HIS A 57 -15.575 -5.406 2.030 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.456 -2.637 2.345 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -16.229 -3.640 4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.296 -5.099 4.037 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -13.015 -5.162 5.145 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.873 -1.571 5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.693 -4.029 6.855 1.00 0.00 H new ATOM 290 N ASP A 58 -12.460 -3.950 2.571 1.00 0.00 N ATOM 291 CA ASP A 58 -11.028 -3.552 2.535 1.00 0.00 C ATOM 292 C ASP A 58 -10.794 -2.527 1.431 1.00 0.00 C ATOM 293 O ASP A 58 -10.116 -1.541 1.627 1.00 0.00 O ATOM 294 CB ASP A 58 -10.181 -4.801 2.245 1.00 0.00 C ATOM 295 CG ASP A 58 -10.187 -5.712 3.474 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.246 -5.806 4.071 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.133 -6.263 3.745 1.00 0.00 O ATOM 0 H ASP A 58 -12.639 -4.954 2.588 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.749 -3.112 3.493 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.581 -5.333 1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.160 -4.512 1.997 1.00 0.00 H new ATOM 302 N LEU A 59 -11.367 -2.789 0.291 1.00 0.00 N ATOM 303 CA LEU A 59 -11.203 -1.854 -0.852 1.00 0.00 C ATOM 304 C LEU A 59 -11.866 -0.516 -0.522 1.00 0.00 C ATOM 305 O LEU A 59 -11.344 0.535 -0.835 1.00 0.00 O ATOM 306 CB LEU A 59 -11.906 -2.513 -2.082 1.00 0.00 C ATOM 307 CG LEU A 59 -11.216 -2.114 -3.406 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.302 -0.591 -3.585 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.722 -2.585 -3.411 1.00 0.00 C ATOM 0 H LEU A 59 -11.942 -3.610 0.102 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.150 -1.667 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.890 -3.598 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.953 -2.211 -2.110 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.725 -2.602 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.816 -0.306 -4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.348 -0.286 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.803 -0.098 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.252 -2.295 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.191 -2.119 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.682 -3.669 -3.304 1.00 0.00 H new ATOM 321 N ILE A 60 -13.000 -0.582 0.118 1.00 0.00 N ATOM 322 CA ILE A 60 -13.700 0.671 0.474 1.00 0.00 C ATOM 323 C ILE A 60 -12.894 1.454 1.496 1.00 0.00 C ATOM 324 O ILE A 60 -12.862 2.668 1.469 1.00 0.00 O ATOM 325 CB ILE A 60 -15.063 0.316 1.077 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.783 -0.677 0.169 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.911 1.601 1.175 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.195 -0.937 0.712 1.00 0.00 C ATOM 0 H ILE A 60 -13.464 -1.443 0.405 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.824 1.281 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.922 -0.126 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.839 -0.283 -0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.224 -1.611 0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.885 1.363 1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.402 2.325 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.046 2.025 0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.709 -1.646 0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.127 -1.349 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.752 -0.001 0.740 1.00 0.00 H new ATOM 340 N ARG A 61 -12.255 0.742 2.383 1.00 0.00 N ATOM 341 CA ARG A 61 -11.442 1.422 3.419 1.00 0.00 C ATOM 342 C ARG A 61 -10.077 1.793 2.860 1.00 0.00 C ATOM 343 O ARG A 61 -9.456 2.737 3.305 1.00 0.00 O ATOM 344 CB ARG A 61 -11.247 0.450 4.595 1.00 0.00 C ATOM 345 CG ARG A 61 -10.531 1.178 5.735 1.00 0.00 C ATOM 346 CD ARG A 61 -10.400 0.231 6.934 1.00 0.00 C ATOM 347 NE ARG A 61 -11.725 0.113 7.607 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.128 1.067 8.403 1.00 0.00 C ATOM 349 NH1 ARG A 61 -11.338 1.465 9.362 1.00 0.00 N ATOM 350 NH2 ARG A 61 -13.309 1.590 8.213 1.00 0.00 N ATOM 0 H ARG A 61 -12.263 -0.277 2.432 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.952 2.329 3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.212 0.075 4.936 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.664 -0.414 4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.545 1.509 5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.089 2.070 6.020 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.057 -0.749 6.604 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.655 0.610 7.633 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.312 -0.706 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.422 1.032 9.481 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.636 2.209 9.993 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -13.900 1.253 7.453 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -13.641 2.336 8.824 1.00 0.00 H new ATOM 364 N HIS A 62 -9.633 1.037 1.885 1.00 0.00 N ATOM 365 CA HIS A 62 -8.307 1.326 1.276 1.00 0.00 C ATOM 366 C HIS A 62 -8.418 2.450 0.257 1.00 0.00 C ATOM 367 O HIS A 62 -7.451 3.135 -0.009 1.00 0.00 O ATOM 368 CB HIS A 62 -7.782 0.015 0.610 1.00 0.00 C ATOM 369 CG HIS A 62 -6.736 0.331 -0.464 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.497 0.274 -0.301 1.00 0.00 N ATOM 371 CD2 HIS A 62 -6.921 0.766 -1.755 1.00 0.00 C ATOM 372 CE1 HIS A 62 -4.876 0.634 -1.347 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.705 0.973 -2.336 1.00 0.00 N ATOM 0 H HIS A 62 -10.131 0.239 1.490 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.606 1.655 2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.346 -0.634 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.614 -0.530 0.164 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.044 -0.024 0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.877 0.919 -2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.799 0.663 -1.428 1.00 0.00 H new ATOM 381 N LYS A 63 -9.591 2.624 -0.296 1.00 0.00 N ATOM 382 CA LYS A 63 -9.782 3.710 -1.303 1.00 0.00 C ATOM 383 C LYS A 63 -10.573 4.849 -0.672 1.00 0.00 C ATOM 384 O LYS A 63 -11.061 5.721 -1.361 1.00 0.00 O ATOM 385 CB LYS A 63 -10.576 3.137 -2.499 1.00 0.00 C ATOM 386 CG LYS A 63 -10.389 4.049 -3.730 1.00 0.00 C ATOM 387 CD LYS A 63 -10.950 3.351 -4.983 1.00 0.00 C ATOM 388 CE LYS A 63 -12.483 3.422 -4.975 1.00 0.00 C ATOM 389 NZ LYS A 63 -13.029 2.961 -6.283 1.00 0.00 N ATOM 0 H LYS A 63 -10.420 2.065 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.815 4.084 -1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.233 2.128 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.634 3.064 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.900 4.999 -3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -9.332 4.275 -3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.559 3.828 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.625 2.311 -5.007 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.878 2.803 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.805 4.445 -4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.067 3.014 -6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.665 3.569 -7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.736 1.978 -6.455 1.00 0.00 H new ATOM 403 N LYS A 64 -10.696 4.823 0.661 1.00 0.00 N ATOM 404 CA LYS A 64 -11.461 5.918 1.357 1.00 0.00 C ATOM 405 C LYS A 64 -11.049 7.237 0.763 1.00 0.00 C ATOM 406 O LYS A 64 -11.762 8.220 0.771 1.00 0.00 O ATOM 407 CB LYS A 64 -11.092 5.895 2.864 1.00 0.00 C ATOM 408 CG LYS A 64 -12.175 6.642 3.678 1.00 0.00 C ATOM 409 CD LYS A 64 -13.327 5.681 4.014 1.00 0.00 C ATOM 410 CE LYS A 64 -14.401 6.440 4.796 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.505 5.520 5.189 1.00 0.00 N ATOM 0 H LYS A 64 -10.306 4.105 1.271 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.535 5.776 1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.008 4.865 3.212 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.120 6.364 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.743 7.041 4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.552 7.491 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.750 5.267 3.099 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.957 4.841 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.961 6.892 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -14.796 7.254 4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.226 6.050 5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.935 5.109 4.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.126 4.758 5.787 1.00 0.00 H new