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 -123:sc= 0.243 USER MOD Set 1.2: A 49 CYS SG : rot 120:sc= 0.099 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -2.03! K(o=-1.7!,f=-0.48) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.292 USER MOD Single : A 43 SER OG : rot 51:sc= 0.674 USER MOD Single : A 46 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0205) USER MOD Single : A 56 ASN : amide:sc= -0.975 K(o=-0.97,f=-3.7!) USER MOD Single : A 57 HIS : no HE2:sc= -3.38! C(o=-3.4!,f=-13!) 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 -11.068 -7.186 -6.271 1.00 0.00 N ATOM 54 CA TYR A 42 -10.979 -5.814 -5.692 1.00 0.00 C ATOM 55 C TYR A 42 -9.597 -5.254 -5.848 1.00 0.00 C ATOM 56 O TYR A 42 -8.889 -5.053 -4.898 1.00 0.00 O ATOM 57 CB TYR A 42 -11.335 -5.881 -4.201 1.00 0.00 C ATOM 58 CG TYR A 42 -12.815 -6.217 -4.079 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.767 -5.229 -4.223 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.223 -7.511 -3.853 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.107 -5.533 -4.144 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.564 -7.818 -3.772 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.518 -6.832 -3.918 1.00 0.00 C ATOM 64 OH TYR A 42 -16.862 -7.140 -3.838 1.00 0.00 O ATOM 0 HA TYR A 42 -11.675 -5.163 -6.221 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.731 -6.637 -3.700 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.120 -4.929 -3.716 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.458 -4.209 -4.399 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.487 -8.293 -3.738 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.842 -4.750 -4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.870 -8.838 -3.593 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.968 -8.101 -3.676 1.00 0.00 H new ATOM 74 N SER A 43 -9.237 -5.014 -7.059 1.00 0.00 N ATOM 75 CA SER A 43 -7.885 -4.452 -7.337 1.00 0.00 C ATOM 76 C SER A 43 -7.966 -2.955 -7.577 1.00 0.00 C ATOM 77 O SER A 43 -8.127 -2.514 -8.698 1.00 0.00 O ATOM 78 CB SER A 43 -7.344 -5.120 -8.603 1.00 0.00 C ATOM 79 OG SER A 43 -8.418 -5.037 -9.528 1.00 0.00 O ATOM 0 H SER A 43 -9.816 -5.180 -7.882 1.00 0.00 H new ATOM 0 HA SER A 43 -7.235 -4.637 -6.482 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.457 -4.607 -8.976 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.059 -6.155 -8.416 1.00 0.00 H new ATOM 0 HG SER A 43 -8.749 -4.115 -9.563 1.00 0.00 H new ATOM 85 N CYS A 44 -7.859 -2.188 -6.518 1.00 0.00 N ATOM 86 CA CYS A 44 -7.930 -0.715 -6.681 1.00 0.00 C ATOM 87 C CYS A 44 -7.076 -0.264 -7.858 1.00 0.00 C ATOM 88 O CYS A 44 -6.190 -0.975 -8.291 1.00 0.00 O ATOM 89 CB CYS A 44 -7.392 -0.061 -5.405 1.00 0.00 C ATOM 90 SG CYS A 44 -6.707 1.596 -5.565 1.00 0.00 S ATOM 0 H CYS A 44 -7.727 -2.520 -5.562 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.965 -0.425 -6.864 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.201 -0.025 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.619 -0.709 -4.992 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.481 1.602 -5.134 1.00 0.00 H new ATOM 95 N ASP A 45 -7.356 0.912 -8.359 1.00 0.00 N ATOM 96 CA ASP A 45 -6.568 1.434 -9.520 1.00 0.00 C ATOM 97 C ASP A 45 -6.262 2.919 -9.363 1.00 0.00 C ATOM 98 O ASP A 45 -6.409 3.684 -10.296 1.00 0.00 O ATOM 99 CB ASP A 45 -7.412 1.241 -10.789 1.00 0.00 C ATOM 100 CG ASP A 45 -6.613 1.705 -12.006 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.629 1.042 -12.292 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.029 2.698 -12.581 1.00 0.00 O ATOM 0 H ASP A 45 -8.091 1.531 -8.018 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.623 0.894 -9.577 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.688 0.192 -10.900 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.340 1.808 -10.712 1.00 0.00 H new ATOM 107 N HIS A 46 -5.838 3.309 -8.186 1.00 0.00 N ATOM 108 CA HIS A 46 -5.521 4.742 -7.964 1.00 0.00 C ATOM 109 C HIS A 46 -4.066 5.037 -8.441 1.00 0.00 C ATOM 110 O HIS A 46 -3.171 4.273 -8.148 1.00 0.00 O ATOM 111 CB HIS A 46 -5.614 4.996 -6.451 1.00 0.00 C ATOM 112 CG HIS A 46 -5.387 6.476 -6.164 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.188 7.393 -6.438 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.312 7.089 -5.567 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.738 8.524 -6.082 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.537 8.432 -5.513 1.00 0.00 N ATOM 0 H HIS A 46 -5.701 2.699 -7.380 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.210 5.381 -8.517 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.592 4.690 -6.080 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.872 4.396 -5.925 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.430 6.587 -5.199 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.267 9.455 -6.224 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.943 9.171 -5.137 1.00 0.00 H new ATOM 124 N PRO A 47 -3.839 6.145 -9.172 1.00 0.00 N ATOM 125 CA PRO A 47 -2.487 6.460 -9.640 1.00 0.00 C ATOM 126 C PRO A 47 -1.475 6.458 -8.486 1.00 0.00 C ATOM 127 O PRO A 47 -1.683 7.093 -7.471 1.00 0.00 O ATOM 128 CB PRO A 47 -2.597 7.884 -10.278 1.00 0.00 C ATOM 129 CG PRO A 47 -4.112 8.285 -10.250 1.00 0.00 C ATOM 130 CD PRO A 47 -4.878 7.128 -9.556 1.00 0.00 C ATOM 0 HA PRO A 47 -2.129 5.716 -10.351 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.998 8.603 -9.720 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.219 7.879 -11.300 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.253 9.220 -9.708 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.487 8.443 -11.261 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.423 7.486 -8.682 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.611 6.683 -10.229 1.00 0.00 H new ATOM 138 N GLY A 48 -0.396 5.735 -8.672 1.00 0.00 N ATOM 139 CA GLY A 48 0.651 5.669 -7.606 1.00 0.00 C ATOM 140 C GLY A 48 0.339 4.560 -6.596 1.00 0.00 C ATOM 141 O GLY A 48 0.973 4.470 -5.563 1.00 0.00 O ATOM 0 H GLY A 48 -0.197 5.191 -9.511 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.626 5.489 -8.060 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.711 6.628 -7.091 1.00 0.00 H new ATOM 145 N CYS A 49 -0.635 3.727 -6.918 1.00 0.00 N ATOM 146 CA CYS A 49 -1.007 2.608 -5.981 1.00 0.00 C ATOM 147 C CYS A 49 -0.844 1.252 -6.648 1.00 0.00 C ATOM 148 O CYS A 49 -0.754 1.148 -7.855 1.00 0.00 O ATOM 149 CB CYS A 49 -2.483 2.768 -5.583 1.00 0.00 C ATOM 150 SG CYS A 49 -3.118 1.635 -4.315 1.00 0.00 S ATOM 0 H CYS A 49 -1.181 3.774 -7.778 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.351 2.657 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.631 3.789 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.091 2.649 -6.480 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.540 2.319 -3.294 1.00 0.00 H new ATOM 155 N ASP A 50 -0.807 0.237 -5.835 1.00 0.00 N ATOM 156 CA ASP A 50 -0.651 -1.137 -6.366 1.00 0.00 C ATOM 157 C ASP A 50 -1.078 -2.145 -5.309 1.00 0.00 C ATOM 158 O ASP A 50 -0.675 -3.290 -5.334 1.00 0.00 O ATOM 159 CB ASP A 50 0.833 -1.365 -6.702 1.00 0.00 C ATOM 160 CG ASP A 50 1.186 -0.615 -7.988 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.781 -1.105 -9.029 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.843 0.406 -7.857 1.00 0.00 O ATOM 0 H ASP A 50 -0.879 0.303 -4.820 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.268 -1.262 -7.256 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.460 -1.017 -5.881 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.030 -2.430 -6.824 1.00 0.00 H new ATOM 167 N LYS A 51 -1.896 -1.689 -4.395 1.00 0.00 N ATOM 168 CA LYS A 51 -2.375 -2.586 -3.315 1.00 0.00 C ATOM 169 C LYS A 51 -3.494 -3.505 -3.819 1.00 0.00 C ATOM 170 O LYS A 51 -4.467 -3.051 -4.387 1.00 0.00 O ATOM 171 CB LYS A 51 -2.929 -1.698 -2.159 1.00 0.00 C ATOM 172 CG LYS A 51 -1.772 -1.215 -1.241 1.00 0.00 C ATOM 173 CD LYS A 51 -1.108 0.043 -1.844 1.00 0.00 C ATOM 174 CE LYS A 51 0.305 0.207 -1.268 1.00 0.00 C ATOM 175 NZ LYS A 51 1.259 -0.712 -1.955 1.00 0.00 N ATOM 0 H LYS A 51 -2.250 -0.733 -4.355 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.549 -3.209 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.455 -0.838 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.654 -2.264 -1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.156 -0.992 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.032 -2.007 -1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.061 -0.043 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.707 0.925 -1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.635 1.239 -1.387 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.295 -0.003 -0.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.228 -0.506 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.021 -1.697 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.194 -0.574 -2.984 1.00 0.00 H new ATOM 189 N ALA A 52 -3.324 -4.790 -3.597 1.00 0.00 N ATOM 190 CA ALA A 52 -4.358 -5.775 -4.049 1.00 0.00 C ATOM 191 C ALA A 52 -5.264 -6.163 -2.891 1.00 0.00 C ATOM 192 O ALA A 52 -4.955 -5.905 -1.744 1.00 0.00 O ATOM 193 CB ALA A 52 -3.636 -7.035 -4.551 1.00 0.00 C ATOM 0 H ALA A 52 -2.517 -5.196 -3.124 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.963 -5.328 -4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.371 -7.767 -4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.981 -6.772 -5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.042 -7.461 -3.742 1.00 0.00 H new ATOM 199 N PHE A 53 -6.371 -6.779 -3.209 1.00 0.00 N ATOM 200 CA PHE A 53 -7.317 -7.194 -2.130 1.00 0.00 C ATOM 201 C PHE A 53 -8.190 -8.362 -2.570 1.00 0.00 C ATOM 202 O PHE A 53 -8.018 -8.907 -3.641 1.00 0.00 O ATOM 203 CB PHE A 53 -8.228 -6.005 -1.815 1.00 0.00 C ATOM 204 CG PHE A 53 -7.418 -4.927 -1.092 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.018 -5.110 0.217 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.085 -3.745 -1.738 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.302 -4.129 0.872 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.369 -2.767 -1.079 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.978 -2.959 0.222 1.00 0.00 C ATOM 0 H PHE A 53 -6.660 -7.012 -4.159 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.739 -7.505 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.651 -5.602 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.064 -6.327 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.267 -6.026 0.731 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.388 -3.590 -2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.995 -4.279 1.897 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.116 -1.849 -1.588 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.416 -2.193 0.736 1.00 0.00 H new ATOM 219 N VAL A 54 -9.125 -8.722 -1.719 1.00 0.00 N ATOM 220 CA VAL A 54 -10.042 -9.856 -2.042 1.00 0.00 C ATOM 221 C VAL A 54 -11.445 -9.577 -1.508 1.00 0.00 C ATOM 222 O VAL A 54 -12.428 -9.963 -2.108 1.00 0.00 O ATOM 223 CB VAL A 54 -9.504 -11.128 -1.366 1.00 0.00 C ATOM 224 CG1 VAL A 54 -10.361 -12.321 -1.791 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.058 -11.363 -1.808 1.00 0.00 C ATOM 0 H VAL A 54 -9.290 -8.277 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.090 -9.979 -3.124 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.541 -11.013 -0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.985 -13.227 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -11.394 -12.153 -1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.315 -12.434 -2.874 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.673 -12.264 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.023 -11.483 -2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.446 -10.509 -1.518 1.00 0.00 H new ATOM 235 N ARG A 55 -11.510 -8.912 -0.375 1.00 0.00 N ATOM 236 CA ARG A 55 -12.841 -8.588 0.231 1.00 0.00 C ATOM 237 C ARG A 55 -13.209 -7.136 -0.042 1.00 0.00 C ATOM 238 O ARG A 55 -12.413 -6.242 0.162 1.00 0.00 O ATOM 239 CB ARG A 55 -12.744 -8.795 1.759 1.00 0.00 C ATOM 240 CG ARG A 55 -12.426 -10.278 2.065 1.00 0.00 C ATOM 241 CD ARG A 55 -13.729 -11.092 2.108 1.00 0.00 C ATOM 242 NE ARG A 55 -14.591 -10.569 3.206 1.00 0.00 N ATOM 243 CZ ARG A 55 -14.337 -10.912 4.441 1.00 0.00 C ATOM 244 NH1 ARG A 55 -14.853 -12.016 4.906 1.00 0.00 N ATOM 245 NH2 ARG A 55 -13.575 -10.139 5.166 1.00 0.00 N ATOM 0 H ARG A 55 -10.702 -8.582 0.152 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.603 -9.235 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.967 -8.153 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.682 -8.508 2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.760 -10.681 1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.905 -10.358 3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.250 -11.020 1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.509 -12.147 2.272 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.373 -9.949 2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.443 -12.595 4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.666 -12.301 5.867 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.189 -9.284 4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.366 -10.390 6.132 1.00 0.00 H new ATOM 259 N ASN A 56 -14.413 -6.924 -0.498 1.00 0.00 N ATOM 260 CA ASN A 56 -14.846 -5.535 -0.789 1.00 0.00 C ATOM 261 C ASN A 56 -14.507 -4.602 0.364 1.00 0.00 C ATOM 262 O ASN A 56 -13.885 -3.576 0.173 1.00 0.00 O ATOM 263 CB ASN A 56 -16.369 -5.534 -0.997 1.00 0.00 C ATOM 264 CG ASN A 56 -16.781 -4.232 -1.686 1.00 0.00 C ATOM 265 OD1 ASN A 56 -15.953 -3.486 -2.171 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.046 -3.922 -1.751 1.00 0.00 N ATOM 0 H ASN A 56 -15.108 -7.648 -0.679 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.327 -5.184 -1.681 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.666 -6.390 -1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.879 -5.630 -0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.336 -3.057 -2.207 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.745 -4.544 -1.346 1.00 0.00 H new ATOM 273 N HIS A 57 -14.925 -4.982 1.541 1.00 0.00 N ATOM 274 CA HIS A 57 -14.650 -4.144 2.744 1.00 0.00 C ATOM 275 C HIS A 57 -13.236 -3.539 2.692 1.00 0.00 C ATOM 276 O HIS A 57 -13.074 -2.341 2.803 1.00 0.00 O ATOM 277 CB HIS A 57 -14.815 -5.071 3.992 1.00 0.00 C ATOM 278 CG HIS A 57 -13.922 -4.617 5.158 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.791 -5.079 5.403 1.00 0.00 N ATOM 280 CD2 HIS A 57 -14.156 -3.674 6.141 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.278 -4.541 6.426 1.00 0.00 C ATOM 282 NE2 HIS A 57 -13.078 -3.623 6.972 1.00 0.00 N ATOM 0 H HIS A 57 -15.447 -5.840 1.722 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.343 -3.304 2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.857 -5.071 4.310 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.565 -6.096 3.720 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -12.335 -5.802 4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -15.049 -3.074 6.235 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.303 -4.796 6.814 1.00 0.00 H new ATOM 290 N ASP A 58 -12.244 -4.372 2.526 1.00 0.00 N ATOM 291 CA ASP A 58 -10.863 -3.834 2.469 1.00 0.00 C ATOM 292 C ASP A 58 -10.788 -2.702 1.444 1.00 0.00 C ATOM 293 O ASP A 58 -10.252 -1.646 1.714 1.00 0.00 O ATOM 294 CB ASP A 58 -9.907 -4.980 2.055 1.00 0.00 C ATOM 295 CG ASP A 58 -8.507 -4.711 2.624 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.148 -3.545 2.651 1.00 0.00 O ATOM 297 OD2 ASP A 58 -7.878 -5.686 2.997 1.00 0.00 O ATOM 0 H ASP A 58 -12.331 -5.384 2.429 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.576 -3.441 3.444 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.284 -5.934 2.425 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.861 -5.055 0.969 1.00 0.00 H new ATOM 302 N LEU A 59 -11.330 -2.952 0.281 1.00 0.00 N ATOM 303 CA LEU A 59 -11.309 -1.913 -0.779 1.00 0.00 C ATOM 304 C LEU A 59 -12.081 -0.683 -0.291 1.00 0.00 C ATOM 305 O LEU A 59 -11.754 0.438 -0.634 1.00 0.00 O ATOM 306 CB LEU A 59 -12.001 -2.521 -2.044 1.00 0.00 C ATOM 307 CG LEU A 59 -11.274 -2.089 -3.342 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.304 -0.557 -3.463 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.796 -2.594 -3.336 1.00 0.00 C ATOM 0 H LEU A 59 -11.784 -3.829 0.024 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.289 -1.610 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.006 -3.609 -1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.042 -2.199 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.786 -2.531 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.792 -0.254 -4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.338 -0.215 -3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.803 -0.114 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.301 -2.281 -4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.271 -2.172 -2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.783 -3.682 -3.269 1.00 0.00 H new ATOM 321 N ILE A 60 -13.097 -0.924 0.506 1.00 0.00 N ATOM 322 CA ILE A 60 -13.899 0.209 1.029 1.00 0.00 C ATOM 323 C ILE A 60 -13.142 0.900 2.148 1.00 0.00 C ATOM 324 O ILE A 60 -13.385 2.047 2.453 1.00 0.00 O ATOM 325 CB ILE A 60 -15.227 -0.334 1.573 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.997 -1.016 0.438 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.072 0.848 2.105 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.292 -1.662 0.986 1.00 0.00 C ATOM 0 H ILE A 60 -13.397 -1.850 0.810 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.087 0.925 0.229 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.032 -1.049 2.372 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.244 -0.287 -0.334 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.372 -1.777 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.018 0.473 2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.528 1.355 2.902 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.266 1.550 1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.831 -2.144 0.171 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.036 -2.405 1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.922 -0.892 1.433 1.00 0.00 H new ATOM 340 N ARG A 61 -12.238 0.173 2.752 1.00 0.00 N ATOM 341 CA ARG A 61 -11.433 0.753 3.865 1.00 0.00 C ATOM 342 C ARG A 61 -10.054 1.128 3.341 1.00 0.00 C ATOM 343 O ARG A 61 -9.169 1.484 4.094 1.00 0.00 O ATOM 344 CB ARG A 61 -11.289 -0.319 4.973 1.00 0.00 C ATOM 345 CG ARG A 61 -10.976 0.370 6.307 1.00 0.00 C ATOM 346 CD ARG A 61 -10.544 -0.683 7.334 1.00 0.00 C ATOM 347 NE ARG A 61 -11.705 -1.565 7.653 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.796 -1.040 8.142 1.00 0.00 C ATOM 349 NH1 ARG A 61 -12.822 -0.697 9.401 1.00 0.00 N ATOM 350 NH2 ARG A 61 -13.824 -0.876 7.355 1.00 0.00 N ATOM 0 H ARG A 61 -12.023 -0.797 2.522 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.922 1.642 4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.209 -0.898 5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.494 -1.019 4.717 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.185 1.108 6.171 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.854 0.906 6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.719 -1.276 6.939 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.182 -0.197 8.240 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.647 -2.570 7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.999 -0.840 9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -13.666 -0.285 9.800 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -13.767 -1.156 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.685 -0.468 7.719 1.00 0.00 H new ATOM 364 N HIS A 62 -9.903 1.039 2.030 1.00 0.00 N ATOM 365 CA HIS A 62 -8.594 1.379 1.391 1.00 0.00 C ATOM 366 C HIS A 62 -8.775 2.463 0.312 1.00 0.00 C ATOM 367 O HIS A 62 -7.880 3.252 0.075 1.00 0.00 O ATOM 368 CB HIS A 62 -8.023 0.085 0.742 1.00 0.00 C ATOM 369 CG HIS A 62 -6.946 0.448 -0.286 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.714 0.410 -0.077 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.095 0.964 -1.555 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.062 0.859 -1.067 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.857 1.249 -2.063 1.00 0.00 N ATOM 0 H HIS A 62 -10.634 0.745 1.383 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.910 1.767 2.146 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.601 -0.562 1.511 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.825 -0.474 0.260 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.035 1.118 -2.065 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.984 0.919 -1.100 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.608 1.653 -2.966 1.00 0.00 H new ATOM 381 N LYS A 63 -9.920 2.481 -0.321 1.00 0.00 N ATOM 382 CA LYS A 63 -10.151 3.504 -1.375 1.00 0.00 C ATOM 383 C LYS A 63 -10.409 4.888 -0.772 1.00 0.00 C ATOM 384 O LYS A 63 -9.816 5.863 -1.185 1.00 0.00 O ATOM 385 CB LYS A 63 -11.379 3.074 -2.199 1.00 0.00 C ATOM 386 CG LYS A 63 -11.752 4.186 -3.190 1.00 0.00 C ATOM 387 CD LYS A 63 -12.724 3.622 -4.229 1.00 0.00 C ATOM 388 CE LYS A 63 -13.264 4.768 -5.087 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.208 4.247 -6.115 1.00 0.00 N ATOM 0 H LYS A 63 -10.694 1.838 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.260 3.574 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.163 2.151 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.219 2.867 -1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.209 5.023 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.857 4.569 -3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.218 2.889 -4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.545 3.105 -3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.771 5.497 -4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.438 5.288 -5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.566 5.037 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.713 3.569 -6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.005 3.771 -5.645 1.00 0.00 H new ATOM 403 N LYS A 64 -11.289 4.951 0.188 1.00 0.00 N ATOM 404 CA LYS A 64 -11.587 6.269 0.817 1.00 0.00 C ATOM 405 C LYS A 64 -10.304 7.035 1.124 1.00 0.00 C ATOM 406 O LYS A 64 -10.310 8.246 1.210 1.00 0.00 O ATOM 407 CB LYS A 64 -12.345 6.028 2.133 1.00 0.00 C ATOM 408 CG LYS A 64 -13.556 5.120 1.871 1.00 0.00 C ATOM 409 CD LYS A 64 -14.484 5.774 0.828 1.00 0.00 C ATOM 410 CE LYS A 64 -15.890 5.172 0.949 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.720 5.547 -0.232 1.00 0.00 N ATOM 0 H LYS A 64 -11.810 4.157 0.561 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.186 6.858 0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.684 5.567 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.674 6.978 2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.221 4.146 1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.101 4.949 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.523 6.852 0.985 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.092 5.612 -0.176 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.822 4.087 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.366 5.526 1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.669 5.132 -0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.799 6.583 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.272 5.188 -1.099 1.00 0.00 H new