USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 -111:sc= 0.0377 USER MOD Set 1.2: A 49 CYS SG : rot 122:sc= -0.438 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -3.19 X(o=-3.6,f=-3.4) USER MOD Set 2.1: A 42 TYR OH : rot -112:sc= 0.091 USER MOD Set 2.2: A 56 ASN :FLIP amide:sc= -0.545 F(o=-2.7,f=-0.45) USER MOD Single : A 43 SER OG : rot 56:sc= -0.92 USER MOD Single : A 46 HIS : no HD1:sc= -2.4 X(o=-2.4,f=-2.5!) USER MOD Single : A 51 LYS NZ :NH3+ 150:sc= -0.263 (180deg=-1.24!) USER MOD Single : A 57 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : A 63 LYS NZ :NH3+ 159:sc= -0.0436 (180deg=-0.35) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.588 -7.837 -6.908 1.00 0.00 N ATOM 54 CA TYR A 42 -11.359 -6.418 -7.003 1.00 0.00 C ATOM 55 C TYR A 42 -9.912 -6.163 -7.299 1.00 0.00 C ATOM 56 O TYR A 42 -9.135 -7.055 -7.564 1.00 0.00 O ATOM 57 CB TYR A 42 -11.688 -5.782 -5.635 1.00 0.00 C ATOM 58 CG TYR A 42 -13.202 -5.700 -5.446 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.928 -4.704 -6.066 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.852 -6.575 -4.604 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.282 -4.580 -5.842 1.00 0.00 C ATOM 62 CE2 TYR A 42 -15.206 -6.452 -4.377 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.933 -5.454 -4.996 1.00 0.00 C ATOM 64 OH TYR A 42 -17.289 -5.334 -4.773 1.00 0.00 O ATOM 0 HA TYR A 42 -11.980 -5.996 -7.793 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.245 -6.374 -4.834 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.251 -4.785 -5.574 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.431 -4.015 -6.733 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.297 -7.363 -4.118 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.837 -3.794 -6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.702 -7.141 -3.710 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.444 -5.048 -3.849 1.00 0.00 H new ATOM 74 N SER A 43 -9.619 -4.958 -7.235 1.00 0.00 N ATOM 75 CA SER A 43 -8.238 -4.465 -7.492 1.00 0.00 C ATOM 76 C SER A 43 -8.268 -2.956 -7.729 1.00 0.00 C ATOM 77 O SER A 43 -8.461 -2.510 -8.844 1.00 0.00 O ATOM 78 CB SER A 43 -7.678 -5.166 -8.757 1.00 0.00 C ATOM 79 OG SER A 43 -8.825 -5.388 -9.565 1.00 0.00 O ATOM 0 H SER A 43 -10.289 -4.224 -7.005 1.00 0.00 H new ATOM 0 HA SER A 43 -7.606 -4.685 -6.632 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.945 -4.541 -9.268 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.179 -6.102 -8.506 1.00 0.00 H new ATOM 0 HG SER A 43 -9.280 -4.536 -9.728 1.00 0.00 H new ATOM 85 N CYS A 44 -8.078 -2.189 -6.682 1.00 0.00 N ATOM 86 CA CYS A 44 -8.099 -0.725 -6.862 1.00 0.00 C ATOM 87 C CYS A 44 -7.101 -0.304 -7.929 1.00 0.00 C ATOM 88 O CYS A 44 -6.098 -0.958 -8.134 1.00 0.00 O ATOM 89 CB CYS A 44 -7.717 -0.073 -5.532 1.00 0.00 C ATOM 90 SG CYS A 44 -7.394 1.699 -5.545 1.00 0.00 S ATOM 0 H CYS A 44 -7.913 -2.517 -5.730 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.095 -0.412 -7.175 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.519 -0.265 -4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.827 -0.576 -5.153 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.128 1.911 -5.337 1.00 0.00 H new ATOM 95 N ASP A 45 -7.394 0.789 -8.599 1.00 0.00 N ATOM 96 CA ASP A 45 -6.470 1.281 -9.671 1.00 0.00 C ATOM 97 C ASP A 45 -6.275 2.787 -9.572 1.00 0.00 C ATOM 98 O ASP A 45 -6.434 3.502 -10.541 1.00 0.00 O ATOM 99 CB ASP A 45 -7.105 0.958 -11.033 1.00 0.00 C ATOM 100 CG ASP A 45 -7.240 -0.558 -11.183 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.302 -1.228 -10.782 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.273 -0.963 -11.691 1.00 0.00 O ATOM 0 H ASP A 45 -8.228 1.357 -8.450 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.500 0.796 -9.557 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.084 1.431 -11.112 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.491 1.361 -11.838 1.00 0.00 H new ATOM 107 N HIS A 46 -5.932 3.247 -8.394 1.00 0.00 N ATOM 108 CA HIS A 46 -5.717 4.707 -8.204 1.00 0.00 C ATOM 109 C HIS A 46 -4.243 5.064 -8.552 1.00 0.00 C ATOM 110 O HIS A 46 -3.347 4.314 -8.221 1.00 0.00 O ATOM 111 CB HIS A 46 -5.984 5.012 -6.710 1.00 0.00 C ATOM 112 CG HIS A 46 -5.495 6.419 -6.359 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.176 7.461 -6.463 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.275 6.826 -5.861 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.524 8.481 -6.090 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.292 8.176 -5.686 1.00 0.00 N ATOM 0 H HIS A 46 -5.793 2.674 -7.562 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.378 5.288 -8.847 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.050 4.927 -6.500 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.476 4.277 -6.085 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.439 6.177 -5.644 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.922 9.485 -6.099 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.556 8.791 -5.338 1.00 0.00 H new ATOM 124 N PRO A 47 -4.004 6.208 -9.217 1.00 0.00 N ATOM 125 CA PRO A 47 -2.636 6.590 -9.569 1.00 0.00 C ATOM 126 C PRO A 47 -1.703 6.521 -8.354 1.00 0.00 C ATOM 127 O PRO A 47 -1.925 7.179 -7.357 1.00 0.00 O ATOM 128 CB PRO A 47 -2.748 8.057 -10.100 1.00 0.00 C ATOM 129 CG PRO A 47 -4.274 8.406 -10.165 1.00 0.00 C ATOM 130 CD PRO A 47 -5.049 7.173 -9.630 1.00 0.00 C ATOM 0 HA PRO A 47 -2.210 5.914 -10.311 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.222 8.747 -9.440 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.290 8.147 -11.085 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.493 9.289 -9.564 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.573 8.635 -11.188 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.689 7.444 -8.790 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.695 6.749 -10.399 1.00 0.00 H new ATOM 138 N GLY A 48 -0.675 5.721 -8.469 1.00 0.00 N ATOM 139 CA GLY A 48 0.290 5.588 -7.337 1.00 0.00 C ATOM 140 C GLY A 48 -0.219 4.574 -6.308 1.00 0.00 C ATOM 141 O GLY A 48 -0.106 4.790 -5.117 1.00 0.00 O ATOM 0 H GLY A 48 -0.463 5.157 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.262 5.272 -7.716 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.434 6.557 -6.859 1.00 0.00 H new ATOM 145 N CYS A 49 -0.775 3.480 -6.792 1.00 0.00 N ATOM 146 CA CYS A 49 -1.303 2.430 -5.859 1.00 0.00 C ATOM 147 C CYS A 49 -0.843 1.046 -6.277 1.00 0.00 C ATOM 148 O CYS A 49 -0.429 0.832 -7.399 1.00 0.00 O ATOM 149 CB CYS A 49 -2.836 2.448 -5.906 1.00 0.00 C ATOM 150 SG CYS A 49 -3.700 1.209 -4.901 1.00 0.00 S ATOM 0 H CYS A 49 -0.884 3.273 -7.785 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.931 2.647 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.174 3.436 -5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.146 2.320 -6.943 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.497 1.807 -4.066 1.00 0.00 H new ATOM 155 N ASP A 50 -0.930 0.129 -5.359 1.00 0.00 N ATOM 156 CA ASP A 50 -0.509 -1.255 -5.661 1.00 0.00 C ATOM 157 C ASP A 50 -0.995 -2.206 -4.572 1.00 0.00 C ATOM 158 O ASP A 50 -0.454 -3.281 -4.394 1.00 0.00 O ATOM 159 CB ASP A 50 1.028 -1.298 -5.716 1.00 0.00 C ATOM 160 CG ASP A 50 1.474 -2.584 -6.412 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.981 -2.805 -7.507 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.281 -3.274 -5.811 1.00 0.00 O ATOM 0 H ASP A 50 -1.276 0.282 -4.412 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.937 -1.563 -6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.408 -0.429 -6.254 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.441 -1.255 -4.708 1.00 0.00 H new ATOM 167 N LYS A 51 -2.019 -1.791 -3.858 1.00 0.00 N ATOM 168 CA LYS A 51 -2.563 -2.652 -2.769 1.00 0.00 C ATOM 169 C LYS A 51 -3.672 -3.563 -3.286 1.00 0.00 C ATOM 170 O LYS A 51 -4.838 -3.235 -3.194 1.00 0.00 O ATOM 171 CB LYS A 51 -3.148 -1.742 -1.673 1.00 0.00 C ATOM 172 CG LYS A 51 -2.012 -0.900 -1.034 1.00 0.00 C ATOM 173 CD LYS A 51 -2.383 -0.541 0.415 1.00 0.00 C ATOM 174 CE LYS A 51 -1.476 0.593 0.901 1.00 0.00 C ATOM 175 NZ LYS A 51 -1.608 1.783 0.014 1.00 0.00 N ATOM 0 H LYS A 51 -2.495 -0.898 -3.986 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.756 -3.273 -2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.906 -1.085 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.641 -2.345 -0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.077 -1.460 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.850 0.009 -1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.428 -0.236 0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.271 -1.414 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.738 0.864 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.439 0.256 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -1.437 2.648 0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.912 1.721 -0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.567 1.812 -0.387 1.00 0.00 H new ATOM 189 N ALA A 52 -3.290 -4.691 -3.825 1.00 0.00 N ATOM 190 CA ALA A 52 -4.318 -5.630 -4.349 1.00 0.00 C ATOM 191 C ALA A 52 -5.380 -5.877 -3.305 1.00 0.00 C ATOM 192 O ALA A 52 -5.221 -5.509 -2.157 1.00 0.00 O ATOM 193 CB ALA A 52 -3.636 -6.961 -4.685 1.00 0.00 C ATOM 0 H ALA A 52 -2.322 -4.998 -3.923 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.783 -5.199 -5.236 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.376 -7.662 -5.071 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.866 -6.795 -5.438 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.180 -7.374 -3.785 1.00 0.00 H new ATOM 199 N PHE A 53 -6.453 -6.498 -3.710 1.00 0.00 N ATOM 200 CA PHE A 53 -7.547 -6.776 -2.729 1.00 0.00 C ATOM 201 C PHE A 53 -8.274 -8.074 -3.036 1.00 0.00 C ATOM 202 O PHE A 53 -8.421 -8.464 -4.178 1.00 0.00 O ATOM 203 CB PHE A 53 -8.547 -5.598 -2.791 1.00 0.00 C ATOM 204 CG PHE A 53 -7.991 -4.455 -1.934 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.859 -4.613 -0.567 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.553 -3.278 -2.520 1.00 0.00 C ATOM 207 CE1 PHE A 53 -7.294 -3.620 0.199 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.987 -2.285 -1.747 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.857 -2.460 -0.388 1.00 0.00 C ATOM 0 H PHE A 53 -6.622 -6.822 -4.662 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.111 -6.879 -1.735 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.684 -5.269 -3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.525 -5.909 -2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.202 -5.523 -0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.655 -3.137 -3.586 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.194 -3.754 1.266 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.646 -1.370 -2.209 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.411 -1.684 0.216 1.00 0.00 H new ATOM 219 N VAL A 54 -8.716 -8.719 -1.981 1.00 0.00 N ATOM 220 CA VAL A 54 -9.450 -10.008 -2.122 1.00 0.00 C ATOM 221 C VAL A 54 -10.827 -9.884 -1.494 1.00 0.00 C ATOM 222 O VAL A 54 -11.774 -10.516 -1.920 1.00 0.00 O ATOM 223 CB VAL A 54 -8.667 -11.096 -1.368 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.448 -12.411 -1.427 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.304 -11.288 -2.032 1.00 0.00 C ATOM 0 H VAL A 54 -8.596 -8.399 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.550 -10.261 -3.177 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.529 -10.797 -0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.897 -13.186 -0.894 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.425 -12.275 -0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.579 -12.710 -2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.746 -12.059 -1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.444 -11.592 -3.069 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.749 -10.351 -2.000 1.00 0.00 H new ATOM 235 N ARG A 55 -10.910 -9.057 -0.477 1.00 0.00 N ATOM 236 CA ARG A 55 -12.211 -8.849 0.222 1.00 0.00 C ATOM 237 C ARG A 55 -12.927 -7.624 -0.372 1.00 0.00 C ATOM 238 O ARG A 55 -12.702 -7.274 -1.513 1.00 0.00 O ATOM 239 CB ARG A 55 -11.895 -8.618 1.751 1.00 0.00 C ATOM 240 CG ARG A 55 -12.599 -9.692 2.608 1.00 0.00 C ATOM 241 CD ARG A 55 -11.843 -11.018 2.476 1.00 0.00 C ATOM 242 NE ARG A 55 -12.547 -12.060 3.276 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.991 -13.232 3.429 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.133 -13.402 4.398 1.00 0.00 N ATOM 245 NH2 ARG A 55 -12.314 -14.195 2.608 1.00 0.00 N ATOM 0 H ARG A 55 -10.129 -8.518 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.864 -9.713 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.819 -8.657 1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.228 -7.625 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.629 -9.379 3.652 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -13.632 -9.815 2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.790 -11.319 1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.817 -10.903 2.827 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.453 -11.860 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.907 -12.626 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.689 -14.310 4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.990 -14.025 1.863 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.890 -15.117 2.712 1.00 0.00 H new ATOM 259 N ASN A 56 -13.779 -6.999 0.414 1.00 0.00 N ATOM 260 CA ASN A 56 -14.519 -5.794 -0.091 1.00 0.00 C ATOM 261 C ASN A 56 -14.474 -4.654 0.918 1.00 0.00 C ATOM 262 O ASN A 56 -14.530 -3.503 0.549 1.00 0.00 O ATOM 263 CB ASN A 56 -15.986 -6.191 -0.321 1.00 0.00 C ATOM 264 CG ASN A 56 -16.677 -5.111 -1.156 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.040 -4.591 -2.170 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -17.801 -4.733 -0.894 1.00 0.00 N flip ATOM 0 H ASN A 56 -13.992 -7.269 1.374 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.049 -5.454 -1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.039 -7.152 -0.833 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.497 -6.310 0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.303 -5.136 -0.103 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.243 -4.013 -1.465 1.00 0.00 H new ATOM 273 N HIS A 57 -14.376 -4.984 2.173 1.00 0.00 N ATOM 274 CA HIS A 57 -14.328 -3.907 3.192 1.00 0.00 C ATOM 275 C HIS A 57 -12.997 -3.181 3.129 1.00 0.00 C ATOM 276 O HIS A 57 -12.955 -1.975 2.994 1.00 0.00 O ATOM 277 CB HIS A 57 -14.499 -4.539 4.585 1.00 0.00 C ATOM 278 CG HIS A 57 -15.589 -5.611 4.519 1.00 0.00 C ATOM 279 ND1 HIS A 57 -15.429 -6.811 4.822 1.00 0.00 N ATOM 280 CD2 HIS A 57 -16.911 -5.502 4.133 1.00 0.00 C ATOM 281 CE1 HIS A 57 -16.496 -7.476 4.671 1.00 0.00 C ATOM 282 NE2 HIS A 57 -17.506 -6.724 4.232 1.00 0.00 N ATOM 0 H HIS A 57 -14.328 -5.937 2.532 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.127 -3.191 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -13.558 -4.979 4.916 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.767 -3.775 5.314 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.395 -4.594 3.805 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -16.579 -8.533 4.875 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.468 -6.992 4.025 1.00 0.00 H new ATOM 290 N ASP A 58 -11.924 -3.920 3.229 1.00 0.00 N ATOM 291 CA ASP A 58 -10.600 -3.263 3.171 1.00 0.00 C ATOM 292 C ASP A 58 -10.537 -2.371 1.935 1.00 0.00 C ATOM 293 O ASP A 58 -9.946 -1.316 1.954 1.00 0.00 O ATOM 294 CB ASP A 58 -9.509 -4.359 3.086 1.00 0.00 C ATOM 295 CG ASP A 58 -8.195 -3.815 3.655 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.108 -2.602 3.754 1.00 0.00 O ATOM 297 OD2 ASP A 58 -7.352 -4.644 3.957 1.00 0.00 O ATOM 0 H ASP A 58 -11.912 -4.933 3.346 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.439 -2.653 4.060 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.821 -5.242 3.643 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.369 -4.669 2.050 1.00 0.00 H new ATOM 302 N LEU A 59 -11.170 -2.832 0.882 1.00 0.00 N ATOM 303 CA LEU A 59 -11.188 -2.058 -0.385 1.00 0.00 C ATOM 304 C LEU A 59 -11.985 -0.781 -0.192 1.00 0.00 C ATOM 305 O LEU A 59 -11.668 0.247 -0.757 1.00 0.00 O ATOM 306 CB LEU A 59 -11.883 -2.944 -1.429 1.00 0.00 C ATOM 307 CG LEU A 59 -12.078 -2.188 -2.759 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.712 -1.683 -3.275 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.706 -3.158 -3.779 1.00 0.00 C ATOM 0 H LEU A 59 -11.676 -3.717 0.853 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.179 -1.790 -0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.289 -3.842 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.851 -3.270 -1.047 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.732 -1.328 -2.614 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.853 -1.149 -4.215 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.271 -1.011 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.047 -2.532 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.853 -2.643 -4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -12.042 -4.010 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.668 -3.508 -3.404 1.00 0.00 H new ATOM 321 N ILE A 60 -13.015 -0.870 0.612 1.00 0.00 N ATOM 322 CA ILE A 60 -13.846 0.327 0.859 1.00 0.00 C ATOM 323 C ILE A 60 -13.087 1.305 1.746 1.00 0.00 C ATOM 324 O ILE A 60 -13.041 2.489 1.474 1.00 0.00 O ATOM 325 CB ILE A 60 -15.152 -0.119 1.555 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.075 -0.776 0.516 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.876 1.125 2.132 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.241 -1.520 1.214 1.00 0.00 C ATOM 0 H ILE A 60 -13.307 -1.716 1.100 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.081 0.823 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.916 -0.822 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.473 -0.016 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.504 -1.475 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.798 0.814 2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.228 1.620 2.855 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.112 1.817 1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.883 -1.978 0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.839 -2.294 1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.823 -0.812 1.805 1.00 0.00 H new ATOM 340 N ARG A 61 -12.506 0.791 2.791 1.00 0.00 N ATOM 341 CA ARG A 61 -11.746 1.671 3.706 1.00 0.00 C ATOM 342 C ARG A 61 -10.405 2.041 3.086 1.00 0.00 C ATOM 343 O ARG A 61 -9.702 2.895 3.584 1.00 0.00 O ATOM 344 CB ARG A 61 -11.497 0.910 5.019 1.00 0.00 C ATOM 345 CG ARG A 61 -12.818 0.784 5.786 1.00 0.00 C ATOM 346 CD ARG A 61 -12.532 0.276 7.200 1.00 0.00 C ATOM 347 NE ARG A 61 -13.809 0.226 7.964 1.00 0.00 N ATOM 348 CZ ARG A 61 -14.490 1.325 8.146 1.00 0.00 C ATOM 349 NH1 ARG A 61 -14.024 2.225 8.970 1.00 0.00 N ATOM 350 NH2 ARG A 61 -15.612 1.487 7.501 1.00 0.00 N ATOM 0 H ARG A 61 -12.526 -0.196 3.047 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.315 2.582 3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.089 -0.079 4.809 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.760 1.437 5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.321 1.750 5.829 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.489 0.098 5.269 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.078 -0.714 7.160 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.820 0.933 7.699 1.00 0.00 H new ATOM 0 HE ARG A 61 -14.149 -0.659 8.342 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -13.143 2.063 9.458 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -14.541 3.090 9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -15.945 0.761 6.866 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -16.157 2.339 7.631 1.00 0.00 H new ATOM 364 N HIS A 62 -10.077 1.379 2.001 1.00 0.00 N ATOM 365 CA HIS A 62 -8.783 1.665 1.314 1.00 0.00 C ATOM 366 C HIS A 62 -8.974 2.733 0.236 1.00 0.00 C ATOM 367 O HIS A 62 -8.180 3.640 0.108 1.00 0.00 O ATOM 368 CB HIS A 62 -8.298 0.358 0.642 1.00 0.00 C ATOM 369 CG HIS A 62 -7.226 0.666 -0.408 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.993 0.653 -0.204 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.387 1.080 -1.711 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.348 1.027 -1.230 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.153 1.331 -2.248 1.00 0.00 N ATOM 0 H HIS A 62 -10.649 0.656 1.565 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.056 2.027 2.041 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.895 -0.318 1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.140 -0.152 0.173 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.560 0.376 0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.331 1.189 -2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.271 1.092 -1.274 1.00 0.00 H new ATOM 381 N LYS A 63 -10.026 2.598 -0.521 1.00 0.00 N ATOM 382 CA LYS A 63 -10.280 3.589 -1.589 1.00 0.00 C ATOM 383 C LYS A 63 -10.445 4.991 -1.024 1.00 0.00 C ATOM 384 O LYS A 63 -9.759 5.904 -1.433 1.00 0.00 O ATOM 385 CB LYS A 63 -11.565 3.182 -2.321 1.00 0.00 C ATOM 386 CG LYS A 63 -11.724 4.038 -3.581 1.00 0.00 C ATOM 387 CD LYS A 63 -13.095 3.762 -4.207 1.00 0.00 C ATOM 388 CE LYS A 63 -13.114 4.310 -5.635 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.283 3.456 -6.530 1.00 0.00 N ATOM 0 H LYS A 63 -10.713 1.848 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.427 3.604 -2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.526 2.126 -2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.427 3.314 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.631 5.095 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.932 3.808 -4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.297 2.691 -4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.880 4.231 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.139 4.345 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.737 5.333 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.572 3.604 -7.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.281 3.711 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.415 2.456 -6.277 1.00 0.00 H new ATOM 403 N LYS A 64 -11.349 5.149 -0.103 1.00 0.00 N ATOM 404 CA LYS A 64 -11.543 6.497 0.475 1.00 0.00 C ATOM 405 C LYS A 64 -10.245 6.998 1.102 1.00 0.00 C ATOM 406 O LYS A 64 -10.161 8.123 1.553 1.00 0.00 O ATOM 407 CB LYS A 64 -12.638 6.422 1.555 1.00 0.00 C ATOM 408 CG LYS A 64 -12.124 5.623 2.763 1.00 0.00 C ATOM 409 CD LYS A 64 -13.314 5.183 3.628 1.00 0.00 C ATOM 410 CE LYS A 64 -14.183 6.402 3.961 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.119 6.087 5.076 1.00 0.00 N ATOM 0 H LYS A 64 -11.952 4.415 0.268 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.839 7.188 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.924 7.427 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.531 5.949 1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.564 4.751 2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -11.439 6.233 3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.905 4.435 3.099 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.957 4.716 4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.548 7.244 4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -14.747 6.705 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.700 6.923 5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.737 5.298 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.575 5.820 5.921 1.00 0.00 H new