USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -164:sc= -0.312 USER MOD Set 1.2: A 49 CYS SG : rot -135:sc= -0.442! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.9! X(o=-3.7!,f=-3.4) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 71:sc= 1.13 USER MOD Single : A 46 HIS : no HD1:sc= -6.16! C(o=-6.2!,f=-7.2!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 57 HIS : no HE2:sc= -0.218 K(o=-0.22,f=-3!) USER MOD Single : A 63 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.432) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.726 -7.226 -6.447 1.00 0.00 N ATOM 54 CA TYR A 42 -11.360 -5.989 -5.720 1.00 0.00 C ATOM 55 C TYR A 42 -9.869 -5.783 -5.790 1.00 0.00 C ATOM 56 O TYR A 42 -9.116 -6.385 -5.059 1.00 0.00 O ATOM 57 CB TYR A 42 -11.766 -6.132 -4.242 1.00 0.00 C ATOM 58 CG TYR A 42 -13.284 -6.303 -4.155 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.857 -7.552 -4.243 1.00 0.00 C ATOM 60 CD2 TYR A 42 -14.100 -5.204 -3.988 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.227 -7.701 -4.165 1.00 0.00 C ATOM 62 CE2 TYR A 42 -15.468 -5.350 -3.910 1.00 0.00 C ATOM 63 CZ TYR A 42 -16.043 -6.601 -3.998 1.00 0.00 C ATOM 64 OH TYR A 42 -17.413 -6.751 -3.918 1.00 0.00 O ATOM 0 HA TYR A 42 -11.873 -5.141 -6.173 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.265 -6.991 -3.796 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.454 -5.252 -3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.230 -8.421 -4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.663 -4.219 -3.918 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.664 -8.686 -4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.094 -4.480 -3.779 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.832 -5.873 -3.800 1.00 0.00 H new ATOM 74 N SER A 43 -9.471 -4.970 -6.709 1.00 0.00 N ATOM 75 CA SER A 43 -8.018 -4.680 -6.880 1.00 0.00 C ATOM 76 C SER A 43 -7.817 -3.223 -7.258 1.00 0.00 C ATOM 77 O SER A 43 -7.605 -2.901 -8.410 1.00 0.00 O ATOM 78 CB SER A 43 -7.477 -5.558 -8.010 1.00 0.00 C ATOM 79 OG SER A 43 -8.167 -5.105 -9.165 1.00 0.00 O ATOM 0 H SER A 43 -10.088 -4.484 -7.360 1.00 0.00 H new ATOM 0 HA SER A 43 -7.495 -4.885 -5.946 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.399 -5.445 -8.121 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.669 -6.614 -7.820 1.00 0.00 H new ATOM 0 HG SER A 43 -7.840 -4.215 -9.413 1.00 0.00 H new ATOM 85 N CYS A 44 -7.887 -2.362 -6.278 1.00 0.00 N ATOM 86 CA CYS A 44 -7.704 -0.923 -6.562 1.00 0.00 C ATOM 87 C CYS A 44 -6.503 -0.683 -7.468 1.00 0.00 C ATOM 88 O CYS A 44 -5.640 -1.527 -7.606 1.00 0.00 O ATOM 89 CB CYS A 44 -7.463 -0.190 -5.240 1.00 0.00 C ATOM 90 SG CYS A 44 -7.088 1.566 -5.353 1.00 0.00 S ATOM 0 H CYS A 44 -8.062 -2.598 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.599 -0.556 -7.064 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.349 -0.310 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.640 -0.682 -4.722 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.589 1.977 -4.225 1.00 0.00 H new ATOM 95 N ASP A 45 -6.478 0.473 -8.068 1.00 0.00 N ATOM 96 CA ASP A 45 -5.354 0.810 -8.973 1.00 0.00 C ATOM 97 C ASP A 45 -5.318 2.309 -9.234 1.00 0.00 C ATOM 98 O ASP A 45 -5.099 2.744 -10.348 1.00 0.00 O ATOM 99 CB ASP A 45 -5.569 0.081 -10.306 1.00 0.00 C ATOM 100 CG ASP A 45 -7.008 0.306 -10.776 1.00 0.00 C ATOM 101 OD1 ASP A 45 -7.559 1.314 -10.366 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.475 -0.542 -11.517 1.00 0.00 O ATOM 0 H ASP A 45 -7.189 1.197 -7.969 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.414 0.507 -8.512 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.867 0.451 -11.054 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.375 -0.985 -10.187 1.00 0.00 H new ATOM 107 N HIS A 46 -5.536 3.076 -8.198 1.00 0.00 N ATOM 108 CA HIS A 46 -5.522 4.549 -8.360 1.00 0.00 C ATOM 109 C HIS A 46 -4.055 5.045 -8.518 1.00 0.00 C ATOM 110 O HIS A 46 -3.144 4.439 -7.991 1.00 0.00 O ATOM 111 CB HIS A 46 -6.185 5.155 -7.071 1.00 0.00 C ATOM 112 CG HIS A 46 -5.513 6.476 -6.651 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.975 7.617 -6.867 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.328 6.682 -5.973 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.217 8.521 -6.406 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.133 8.020 -5.813 1.00 0.00 N ATOM 0 H HIS A 46 -5.722 2.742 -7.252 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.071 4.860 -9.249 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.245 5.329 -7.255 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.116 4.436 -6.254 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.662 5.906 -5.625 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.425 9.578 -6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.362 8.510 -5.359 1.00 0.00 H new ATOM 124 N PRO A 47 -3.855 6.149 -9.249 1.00 0.00 N ATOM 125 CA PRO A 47 -2.509 6.683 -9.449 1.00 0.00 C ATOM 126 C PRO A 47 -1.781 6.856 -8.111 1.00 0.00 C ATOM 127 O PRO A 47 -2.227 7.585 -7.248 1.00 0.00 O ATOM 128 CB PRO A 47 -2.721 8.066 -10.148 1.00 0.00 C ATOM 129 CG PRO A 47 -4.262 8.224 -10.394 1.00 0.00 C ATOM 130 CD PRO A 47 -4.936 6.919 -9.897 1.00 0.00 C ATOM 0 HA PRO A 47 -1.892 6.012 -10.046 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.345 8.876 -9.523 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.174 8.110 -11.090 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.652 9.088 -9.856 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.469 8.386 -11.452 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.742 7.134 -9.195 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.375 6.362 -10.725 1.00 0.00 H new ATOM 138 N GLY A 48 -0.670 6.180 -7.974 1.00 0.00 N ATOM 139 CA GLY A 48 0.113 6.284 -6.701 1.00 0.00 C ATOM 140 C GLY A 48 -0.243 5.129 -5.767 1.00 0.00 C ATOM 141 O GLY A 48 -0.066 5.221 -4.568 1.00 0.00 O ATOM 0 H GLY A 48 -0.271 5.564 -8.682 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.181 6.268 -6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.098 7.235 -6.212 1.00 0.00 H new ATOM 145 N CYS A 49 -0.740 4.060 -6.335 1.00 0.00 N ATOM 146 CA CYS A 49 -1.112 2.892 -5.494 1.00 0.00 C ATOM 147 C CYS A 49 -1.165 1.616 -6.314 1.00 0.00 C ATOM 148 O CYS A 49 -1.241 1.648 -7.527 1.00 0.00 O ATOM 149 CB CYS A 49 -2.504 3.132 -4.902 1.00 0.00 C ATOM 150 SG CYS A 49 -3.419 1.669 -4.350 1.00 0.00 S ATOM 0 H CYS A 49 -0.902 3.949 -7.336 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.359 2.782 -4.713 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.401 3.808 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.107 3.648 -5.649 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.648 1.742 -4.769 1.00 0.00 H new ATOM 155 N ASP A 50 -1.122 0.513 -5.628 1.00 0.00 N ATOM 156 CA ASP A 50 -1.167 -0.793 -6.324 1.00 0.00 C ATOM 157 C ASP A 50 -1.519 -1.899 -5.340 1.00 0.00 C ATOM 158 O ASP A 50 -1.244 -3.058 -5.579 1.00 0.00 O ATOM 159 CB ASP A 50 0.220 -1.079 -6.921 1.00 0.00 C ATOM 160 CG ASP A 50 1.282 -0.932 -5.830 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.877 -0.909 -4.679 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.440 -0.851 -6.209 1.00 0.00 O ATOM 0 H ASP A 50 -1.057 0.462 -4.611 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.923 -0.760 -7.109 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.248 -2.086 -7.338 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.425 -0.389 -7.739 1.00 0.00 H new ATOM 167 N LYS A 51 -2.125 -1.515 -4.246 1.00 0.00 N ATOM 168 CA LYS A 51 -2.505 -2.523 -3.229 1.00 0.00 C ATOM 169 C LYS A 51 -3.676 -3.373 -3.711 1.00 0.00 C ATOM 170 O LYS A 51 -4.793 -2.901 -3.805 1.00 0.00 O ATOM 171 CB LYS A 51 -2.918 -1.782 -1.944 1.00 0.00 C ATOM 172 CG LYS A 51 -3.074 -2.794 -0.797 1.00 0.00 C ATOM 173 CD LYS A 51 -3.033 -2.053 0.541 1.00 0.00 C ATOM 174 CE LYS A 51 -3.276 -3.052 1.673 1.00 0.00 C ATOM 175 NZ LYS A 51 -3.568 -2.338 2.946 1.00 0.00 N ATOM 0 H LYS A 51 -2.369 -0.551 -4.019 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.656 -3.181 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.168 -1.035 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.856 -1.250 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.016 -3.333 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.276 -3.535 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.067 -1.565 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.791 -1.270 0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.110 -3.705 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.400 -3.688 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.730 -3.032 3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.760 -1.733 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.417 -1.750 2.827 1.00 0.00 H new ATOM 189 N ALA A 52 -3.399 -4.616 -4.005 1.00 0.00 N ATOM 190 CA ALA A 52 -4.481 -5.515 -4.482 1.00 0.00 C ATOM 191 C ALA A 52 -5.363 -5.963 -3.328 1.00 0.00 C ATOM 192 O ALA A 52 -4.992 -5.854 -2.178 1.00 0.00 O ATOM 193 CB ALA A 52 -3.834 -6.756 -5.118 1.00 0.00 C ATOM 0 H ALA A 52 -2.475 -5.042 -3.935 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.097 -4.977 -5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.613 -7.430 -5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.207 -6.450 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.223 -7.269 -4.375 1.00 0.00 H new ATOM 199 N PHE A 53 -6.526 -6.462 -3.661 1.00 0.00 N ATOM 200 CA PHE A 53 -7.464 -6.930 -2.599 1.00 0.00 C ATOM 201 C PHE A 53 -8.309 -8.104 -3.092 1.00 0.00 C ATOM 202 O PHE A 53 -8.109 -8.611 -4.178 1.00 0.00 O ATOM 203 CB PHE A 53 -8.407 -5.763 -2.235 1.00 0.00 C ATOM 204 CG PHE A 53 -7.673 -4.774 -1.324 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.479 -5.055 0.018 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.210 -3.572 -1.832 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.835 -4.146 0.833 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.569 -2.669 -1.017 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.382 -2.954 0.315 1.00 0.00 C ATOM 0 H PHE A 53 -6.865 -6.565 -4.618 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.885 -7.256 -1.735 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.743 -5.258 -3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.297 -6.144 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.833 -5.989 0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.354 -3.342 -2.877 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.686 -4.370 1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.212 -1.734 -1.424 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.880 -2.243 0.954 1.00 0.00 H new ATOM 219 N VAL A 54 -9.244 -8.509 -2.270 1.00 0.00 N ATOM 220 CA VAL A 54 -10.134 -9.648 -2.642 1.00 0.00 C ATOM 221 C VAL A 54 -11.522 -9.444 -2.034 1.00 0.00 C ATOM 222 O VAL A 54 -12.521 -9.799 -2.626 1.00 0.00 O ATOM 223 CB VAL A 54 -9.522 -10.945 -2.075 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.384 -11.405 -2.990 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.960 -10.673 -0.677 1.00 0.00 C ATOM 0 H VAL A 54 -9.429 -8.098 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.225 -9.707 -3.727 1.00 0.00 H new ATOM 0 HB VAL A 54 -10.289 -11.717 -2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -7.947 -12.322 -2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.774 -11.591 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.619 -10.630 -3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -8.527 -11.589 -0.274 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.190 -9.904 -0.738 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.762 -10.333 -0.022 1.00 0.00 H new ATOM 235 N ARG A 55 -11.552 -8.881 -0.848 1.00 0.00 N ATOM 236 CA ARG A 55 -12.858 -8.635 -0.169 1.00 0.00 C ATOM 237 C ARG A 55 -13.370 -7.235 -0.515 1.00 0.00 C ATOM 238 O ARG A 55 -12.671 -6.456 -1.130 1.00 0.00 O ATOM 239 CB ARG A 55 -12.633 -8.733 1.364 1.00 0.00 C ATOM 240 CG ARG A 55 -13.971 -8.987 2.067 1.00 0.00 C ATOM 241 CD ARG A 55 -13.710 -9.272 3.546 1.00 0.00 C ATOM 242 NE ARG A 55 -15.009 -9.612 4.215 1.00 0.00 N ATOM 243 CZ ARG A 55 -15.366 -10.865 4.349 1.00 0.00 C ATOM 244 NH1 ARG A 55 -14.934 -11.536 5.382 1.00 0.00 N ATOM 245 NH2 ARG A 55 -16.139 -11.402 3.445 1.00 0.00 N ATOM 0 H ARG A 55 -10.729 -8.583 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.592 -9.371 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.935 -9.539 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.185 -7.811 1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.623 -8.120 1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.484 -9.831 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.005 -10.097 3.652 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.257 -8.403 4.023 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.613 -8.868 4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.329 -11.083 6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.201 -12.513 5.504 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.455 -10.847 2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.427 -12.377 3.534 1.00 0.00 H new ATOM 259 N ASN A 56 -14.581 -6.942 -0.128 1.00 0.00 N ATOM 260 CA ASN A 56 -15.140 -5.594 -0.433 1.00 0.00 C ATOM 261 C ASN A 56 -14.713 -4.578 0.617 1.00 0.00 C ATOM 262 O ASN A 56 -14.034 -3.618 0.312 1.00 0.00 O ATOM 263 CB ASN A 56 -16.675 -5.695 -0.427 1.00 0.00 C ATOM 264 CG ASN A 56 -17.276 -4.305 -0.656 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.839 -3.561 -1.509 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.279 -3.919 0.086 1.00 0.00 N ATOM 0 H ASN A 56 -15.203 -7.570 0.381 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.770 -5.267 -1.405 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -17.009 -6.381 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -17.020 -6.101 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.691 -2.996 -0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.651 -4.540 0.805 1.00 0.00 H new ATOM 273 N HIS A 57 -15.115 -4.814 1.835 1.00 0.00 N ATOM 274 CA HIS A 57 -14.751 -3.878 2.935 1.00 0.00 C ATOM 275 C HIS A 57 -13.295 -3.396 2.803 1.00 0.00 C ATOM 276 O HIS A 57 -13.038 -2.210 2.818 1.00 0.00 O ATOM 277 CB HIS A 57 -14.973 -4.642 4.294 1.00 0.00 C ATOM 278 CG HIS A 57 -13.798 -4.429 5.269 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.871 -5.244 5.453 1.00 0.00 N ATOM 280 CD2 HIS A 57 -13.518 -3.360 6.097 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.035 -4.815 6.301 1.00 0.00 C ATOM 282 NE2 HIS A 57 -12.364 -3.612 6.774 1.00 0.00 N ATOM 0 H HIS A 57 -15.680 -5.615 2.116 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.376 -2.986 2.892 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.897 -4.298 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.093 -5.707 4.097 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -12.796 -6.144 4.979 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.118 -2.467 6.192 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.155 -5.361 6.607 1.00 0.00 H new ATOM 290 N ASP A 58 -12.374 -4.315 2.672 1.00 0.00 N ATOM 291 CA ASP A 58 -10.953 -3.892 2.542 1.00 0.00 C ATOM 292 C ASP A 58 -10.821 -2.758 1.527 1.00 0.00 C ATOM 293 O ASP A 58 -10.052 -1.842 1.717 1.00 0.00 O ATOM 294 CB ASP A 58 -10.105 -5.104 2.084 1.00 0.00 C ATOM 295 CG ASP A 58 -10.361 -5.410 0.602 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.039 -4.545 -0.195 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.850 -6.495 0.354 1.00 0.00 O ATOM 0 H ASP A 58 -12.541 -5.321 2.650 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.598 -3.533 3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.047 -4.895 2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.351 -5.977 2.689 1.00 0.00 H new ATOM 302 N LEU A 59 -11.588 -2.845 0.471 1.00 0.00 N ATOM 303 CA LEU A 59 -11.532 -1.789 -0.571 1.00 0.00 C ATOM 304 C LEU A 59 -12.122 -0.499 -0.018 1.00 0.00 C ATOM 305 O LEU A 59 -11.741 0.571 -0.412 1.00 0.00 O ATOM 306 CB LEU A 59 -12.375 -2.289 -1.793 1.00 0.00 C ATOM 307 CG LEU A 59 -11.654 -1.995 -3.135 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.456 -0.477 -3.299 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.275 -2.729 -3.185 1.00 0.00 C ATOM 0 H LEU A 59 -12.248 -3.602 0.290 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.504 -1.593 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.553 -3.360 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.350 -1.802 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.270 -2.364 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.949 -0.276 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.427 0.019 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.852 -0.098 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.782 -2.513 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.649 -2.383 -2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.431 -3.804 -3.095 1.00 0.00 H new ATOM 321 N ILE A 60 -13.067 -0.627 0.872 1.00 0.00 N ATOM 322 CA ILE A 60 -13.672 0.596 1.447 1.00 0.00 C ATOM 323 C ILE A 60 -12.695 1.203 2.443 1.00 0.00 C ATOM 324 O ILE A 60 -12.470 2.397 2.454 1.00 0.00 O ATOM 325 CB ILE A 60 -14.996 0.219 2.169 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.126 0.108 1.144 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.371 1.340 3.181 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.857 -1.074 0.214 1.00 0.00 C ATOM 0 H ILE A 60 -13.438 -1.512 1.218 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.887 1.318 0.659 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.859 -0.731 2.686 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.081 -0.026 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.199 1.029 0.566 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.299 1.077 3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -14.574 1.448 3.917 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.503 2.282 2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.662 -1.153 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.911 -0.921 -0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.806 -1.993 0.799 1.00 0.00 H new ATOM 340 N ARG A 61 -12.133 0.360 3.260 1.00 0.00 N ATOM 341 CA ARG A 61 -11.169 0.849 4.262 1.00 0.00 C ATOM 342 C ARG A 61 -9.843 1.176 3.597 1.00 0.00 C ATOM 343 O ARG A 61 -8.893 1.536 4.252 1.00 0.00 O ATOM 344 CB ARG A 61 -10.951 -0.266 5.306 1.00 0.00 C ATOM 345 CG ARG A 61 -10.248 0.313 6.544 1.00 0.00 C ATOM 346 CD ARG A 61 -10.364 -0.687 7.698 1.00 0.00 C ATOM 347 NE ARG A 61 -9.705 -1.966 7.300 1.00 0.00 N ATOM 348 CZ ARG A 61 -9.330 -2.811 8.223 1.00 0.00 C ATOM 349 NH1 ARG A 61 -10.237 -3.349 8.994 1.00 0.00 N ATOM 350 NH2 ARG A 61 -8.060 -3.090 8.344 1.00 0.00 N ATOM 0 H ARG A 61 -12.304 -0.646 3.272 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.556 1.751 4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.908 -0.703 5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.350 -1.067 4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.199 0.512 6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.701 1.264 6.823 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.893 -0.284 8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.412 -0.863 7.940 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.549 -2.179 6.315 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.220 -3.107 8.870 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.962 -4.011 9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.380 -2.651 7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.748 -3.747 9.059 1.00 0.00 H new ATOM 364 N HIS A 62 -9.806 1.034 2.287 1.00 0.00 N ATOM 365 CA HIS A 62 -8.549 1.332 1.529 1.00 0.00 C ATOM 366 C HIS A 62 -8.791 2.470 0.518 1.00 0.00 C ATOM 367 O HIS A 62 -8.053 3.435 0.471 1.00 0.00 O ATOM 368 CB HIS A 62 -8.126 0.051 0.770 1.00 0.00 C ATOM 369 CG HIS A 62 -7.078 0.415 -0.263 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.843 0.343 -0.090 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.254 0.992 -1.493 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.211 0.828 -1.070 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.028 1.280 -2.020 1.00 0.00 N ATOM 0 H HIS A 62 -10.592 0.725 1.715 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.767 1.644 2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.728 -0.686 1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.991 -0.403 0.286 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.401 -0.057 0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.205 1.187 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.134 0.871 -1.131 1.00 0.00 H new ATOM 381 N LYS A 63 -9.820 2.319 -0.259 1.00 0.00 N ATOM 382 CA LYS A 63 -10.158 3.350 -1.276 1.00 0.00 C ATOM 383 C LYS A 63 -10.148 4.748 -0.659 1.00 0.00 C ATOM 384 O LYS A 63 -10.055 5.732 -1.363 1.00 0.00 O ATOM 385 CB LYS A 63 -11.579 3.015 -1.792 1.00 0.00 C ATOM 386 CG LYS A 63 -12.049 4.032 -2.854 1.00 0.00 C ATOM 387 CD LYS A 63 -11.177 3.908 -4.115 1.00 0.00 C ATOM 388 CE LYS A 63 -11.925 4.506 -5.314 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.565 5.797 -4.939 1.00 0.00 N ATOM 0 H LYS A 63 -10.450 1.517 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.426 3.344 -2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.585 2.012 -2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.279 3.010 -0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.095 3.853 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.986 5.044 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.230 4.427 -3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.941 2.861 -4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.232 4.664 -6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.683 3.805 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.737 6.361 -5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.469 5.610 -4.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.937 6.323 -4.299 1.00 0.00 H new ATOM 403 N LYS A 64 -10.237 4.819 0.647 1.00 0.00 N ATOM 404 CA LYS A 64 -10.231 6.157 1.281 1.00 0.00 C ATOM 405 C LYS A 64 -8.971 6.923 0.891 1.00 0.00 C ATOM 406 O LYS A 64 -8.993 8.132 0.770 1.00 0.00 O ATOM 407 CB LYS A 64 -10.293 6.005 2.816 1.00 0.00 C ATOM 408 CG LYS A 64 -9.274 4.948 3.295 1.00 0.00 C ATOM 409 CD LYS A 64 -8.894 5.238 4.762 1.00 0.00 C ATOM 410 CE LYS A 64 -8.246 3.993 5.388 1.00 0.00 C ATOM 411 NZ LYS A 64 -7.359 4.383 6.520 1.00 0.00 N ATOM 0 H LYS A 64 -10.312 4.024 1.282 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.102 6.714 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.083 6.963 3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.299 5.713 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -9.700 3.949 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -8.385 4.971 2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.204 6.081 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -9.782 5.521 5.328 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -9.020 3.312 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.670 3.457 4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.928 3.531 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.610 5.016 6.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.918 4.875 7.246 1.00 0.00 H new