USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot -177:sc= -2.76! USER MOD Set 1.2: A 60 CYS SG : rot -52:sc= -0.885 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.3 K(o=-11,f=-15) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.58! C(o=-11!,f=-17!) USER MOD Single : A 54 CYS SG : rot -8:sc= -0.753 USER MOD Single : A 56 ASN : amide:sc= -0.662 K(o=-0.66,f=-6.5!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0966 USER MOD Single : A 69 LYS NZ :NH3+ 176:sc= 0.0144 (180deg=0.0124) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.163 -5.188 1.343 1.00 0.00 N ATOM 69 CA LEU A 53 43.713 -6.048 0.302 1.00 0.00 C ATOM 70 C LEU A 53 44.954 -5.424 -0.338 1.00 0.00 C ATOM 71 O LEU A 53 45.475 -5.939 -1.326 1.00 0.00 O ATOM 72 CB LEU A 53 42.656 -6.321 -0.771 1.00 0.00 C ATOM 73 CG LEU A 53 42.634 -7.753 -1.310 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.591 -8.582 -0.576 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.364 -7.756 -2.807 1.00 0.00 C ATOM 0 HA LEU A 53 44.007 -6.989 0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.674 -6.089 -0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.821 -5.638 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 53 43.613 -8.201 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.589 -9.598 -0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 53 41.829 -8.608 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.607 -8.136 -0.717 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.352 -8.783 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.399 -7.290 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 53 43.148 -7.198 -3.319 1.00 0.00 H new ATOM 87 N CYS A 54 45.423 -4.312 0.227 1.00 0.00 N ATOM 88 CA CYS A 54 46.600 -3.626 -0.295 1.00 0.00 C ATOM 89 C CYS A 54 47.323 -2.869 0.815 1.00 0.00 C ATOM 90 O CYS A 54 46.972 -2.982 1.989 1.00 0.00 O ATOM 91 CB CYS A 54 46.202 -2.656 -1.411 1.00 0.00 C ATOM 92 SG CYS A 54 45.258 -3.411 -2.755 1.00 0.00 S ATOM 0 H CYS A 54 45.005 -3.869 1.045 1.00 0.00 H new ATOM 0 HA CYS A 54 47.276 -4.378 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 54 45.613 -1.847 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 54 47.105 -2.207 -1.825 1.00 0.00 H new ATOM 0 HG CYS A 54 45.242 -4.702 -2.603 1.00 0.00 H new ATOM 98 N PHE A 55 48.332 -2.093 0.431 1.00 0.00 N ATOM 99 CA PHE A 55 49.107 -1.310 1.386 1.00 0.00 C ATOM 100 C PHE A 55 49.509 0.030 0.776 1.00 0.00 C ATOM 101 O PHE A 55 50.082 0.078 -0.312 1.00 0.00 O ATOM 102 CB PHE A 55 50.354 -2.081 1.821 1.00 0.00 C ATOM 103 CG PHE A 55 50.064 -3.475 2.302 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.221 -3.688 3.380 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.635 -4.571 1.675 1.00 0.00 C ATOM 106 CE1 PHE A 55 48.951 -4.969 3.825 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.369 -5.853 2.114 1.00 0.00 C ATOM 108 CZ PHE A 55 49.527 -6.053 3.190 1.00 0.00 C ATOM 0 H PHE A 55 48.632 -1.990 -0.538 1.00 0.00 H new ATOM 0 HA PHE A 55 48.485 -1.124 2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.049 -2.132 0.983 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.853 -1.528 2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 55 48.769 -2.843 3.879 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.295 -4.421 0.834 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.292 -5.122 4.667 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.819 -6.699 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.319 -7.055 3.535 1.00 0.00 H new ATOM 118 N ASN A 56 49.200 1.113 1.480 1.00 0.00 N ATOM 119 CA ASN A 56 49.526 2.450 0.998 1.00 0.00 C ATOM 120 C ASN A 56 50.740 3.019 1.725 1.00 0.00 C ATOM 121 O ASN A 56 50.826 2.962 2.951 1.00 0.00 O ATOM 122 CB ASN A 56 48.328 3.384 1.184 1.00 0.00 C ATOM 123 CG ASN A 56 47.046 2.801 0.622 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.018 1.657 0.166 1.00 0.00 O ATOM 125 ND2 ASN A 56 45.977 3.586 0.652 1.00 0.00 N ATOM 0 H ASN A 56 48.726 1.092 2.383 1.00 0.00 H new ATOM 0 HA ASN A 56 49.766 2.374 -0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.194 3.592 2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.535 4.337 0.696 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.086 3.248 0.288 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.046 4.527 1.039 1.00 0.00 H new ATOM 132 N CYS A 57 51.672 3.578 0.958 1.00 0.00 N ATOM 133 CA CYS A 57 52.876 4.170 1.527 1.00 0.00 C ATOM 134 C CYS A 57 52.541 5.509 2.187 1.00 0.00 C ATOM 135 O CYS A 57 52.142 6.457 1.512 1.00 0.00 O ATOM 136 CB CYS A 57 53.938 4.358 0.437 1.00 0.00 C ATOM 137 SG CYS A 57 55.365 5.374 0.939 1.00 0.00 S ATOM 0 H CYS A 57 51.615 3.633 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 57 53.276 3.499 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.298 3.378 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.470 4.817 -0.434 1.00 0.00 H new ATOM 0 HG CYS A 57 56.165 5.530 -0.074 1.00 0.00 H new ATOM 142 N PRO A 58 52.683 5.600 3.523 1.00 0.00 N ATOM 143 CA PRO A 58 52.375 6.826 4.268 1.00 0.00 C ATOM 144 C PRO A 58 53.358 7.963 4.002 1.00 0.00 C ATOM 145 O PRO A 58 53.104 9.106 4.383 1.00 0.00 O ATOM 146 CB PRO A 58 52.461 6.384 5.731 1.00 0.00 C ATOM 147 CG PRO A 58 53.379 5.213 5.720 1.00 0.00 C ATOM 148 CD PRO A 58 53.136 4.513 4.413 1.00 0.00 C ATOM 0 HA PRO A 58 51.406 7.230 3.976 1.00 0.00 H new ATOM 0 HB2 PRO A 58 52.847 7.183 6.364 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.480 6.114 6.121 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.418 5.530 5.806 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.177 4.550 6.562 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.042 4.037 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.382 3.732 4.509 1.00 0.00 H new ATOM 156 N ILE A 59 54.482 7.658 3.359 1.00 0.00 N ATOM 157 CA ILE A 59 55.480 8.684 3.075 1.00 0.00 C ATOM 158 C ILE A 59 55.100 9.522 1.855 1.00 0.00 C ATOM 159 O ILE A 59 55.048 10.749 1.937 1.00 0.00 O ATOM 160 CB ILE A 59 56.878 8.078 2.852 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.220 7.095 3.975 1.00 0.00 C ATOM 162 CG2 ILE A 59 57.918 9.187 2.773 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.136 5.644 3.556 1.00 0.00 C ATOM 0 H ILE A 59 54.722 6.723 3.029 1.00 0.00 H new ATOM 0 HA ILE A 59 55.509 9.328 3.954 1.00 0.00 H new ATOM 0 HB ILE A 59 56.880 7.531 1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.228 7.303 4.334 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.542 7.263 4.812 1.00 0.00 H new ATOM 0 HG21 ILE A 59 58.904 8.750 2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 59 57.679 9.852 1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 59 57.917 9.754 3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.391 5.006 4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.122 5.419 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 59 57.834 5.460 2.739 1.00 0.00 H new ATOM 175 N CYS A 60 54.832 8.868 0.726 1.00 0.00 N ATOM 176 CA CYS A 60 54.457 9.598 -0.486 1.00 0.00 C ATOM 177 C CYS A 60 52.998 9.342 -0.873 1.00 0.00 C ATOM 178 O CYS A 60 52.499 9.916 -1.842 1.00 0.00 O ATOM 179 CB CYS A 60 55.388 9.234 -1.645 1.00 0.00 C ATOM 180 SG CYS A 60 55.096 7.584 -2.354 1.00 0.00 S ATOM 0 H CYS A 60 54.866 7.854 0.624 1.00 0.00 H new ATOM 0 HA CYS A 60 54.561 10.662 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.276 9.979 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.420 9.289 -1.297 1.00 0.00 H new ATOM 0 HG CYS A 60 55.104 6.696 -1.404 1.00 0.00 H new ATOM 185 N ASP A 61 52.315 8.485 -0.111 1.00 0.00 N ATOM 186 CA ASP A 61 50.912 8.165 -0.374 1.00 0.00 C ATOM 187 C ASP A 61 50.780 7.197 -1.543 1.00 0.00 C ATOM 188 O ASP A 61 49.827 7.272 -2.319 1.00 0.00 O ATOM 189 CB ASP A 61 50.107 9.438 -0.654 1.00 0.00 C ATOM 190 CG ASP A 61 48.673 9.333 -0.168 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.464 9.316 1.063 1.00 0.00 O ATOM 192 OD2 ASP A 61 47.762 9.269 -1.019 1.00 0.00 O ATOM 0 H ASP A 61 52.712 8.000 0.694 1.00 0.00 H new ATOM 0 HA ASP A 61 50.510 7.685 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.591 10.285 -0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.111 9.639 -1.725 1.00 0.00 H new ATOM 197 N LYS A 62 51.737 6.284 -1.660 1.00 0.00 N ATOM 198 CA LYS A 62 51.723 5.298 -2.733 1.00 0.00 C ATOM 199 C LYS A 62 50.791 4.139 -2.389 1.00 0.00 C ATOM 200 O LYS A 62 50.112 4.162 -1.363 1.00 0.00 O ATOM 201 CB LYS A 62 53.138 4.777 -2.998 1.00 0.00 C ATOM 202 CG LYS A 62 53.627 5.038 -4.414 1.00 0.00 C ATOM 203 CD LYS A 62 53.351 3.853 -5.325 1.00 0.00 C ATOM 204 CE LYS A 62 54.479 3.642 -6.322 1.00 0.00 C ATOM 205 NZ LYS A 62 53.971 3.201 -7.650 1.00 0.00 N ATOM 0 H LYS A 62 52.532 6.206 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 62 51.353 5.783 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 62 53.826 5.244 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.163 3.704 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.136 5.926 -4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.697 5.245 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 62 53.222 2.953 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 62 52.416 4.015 -5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 62 55.040 4.570 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.173 2.897 -5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 54.771 3.068 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 53.458 2.303 -7.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 53.329 3.924 -8.033 1.00 0.00 H new ATOM 219 N ILE A 63 50.760 3.128 -3.252 1.00 0.00 N ATOM 220 CA ILE A 63 49.906 1.967 -3.033 1.00 0.00 C ATOM 221 C ILE A 63 50.550 0.691 -3.570 1.00 0.00 C ATOM 222 O ILE A 63 51.249 0.714 -4.582 1.00 0.00 O ATOM 223 CB ILE A 63 48.531 2.153 -3.699 1.00 0.00 C ATOM 224 CG1 ILE A 63 47.909 3.483 -3.267 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.608 0.992 -3.352 1.00 0.00 C ATOM 226 CD1 ILE A 63 46.558 3.752 -3.893 1.00 0.00 C ATOM 0 H ILE A 63 51.315 3.090 -4.107 1.00 0.00 H new ATOM 0 HA ILE A 63 49.774 1.873 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 63 48.667 2.169 -4.780 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.805 3.490 -2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.589 4.294 -3.528 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.640 1.141 -3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.048 0.059 -3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.474 0.944 -2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 63 46.178 4.711 -3.541 1.00 0.00 H new ATOM 0 HD12 ILE A 63 46.658 3.777 -4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 63 45.863 2.961 -3.611 1.00 0.00 H new ATOM 238 N PHE A 64 50.303 -0.420 -2.882 1.00 0.00 N ATOM 239 CA PHE A 64 50.850 -1.711 -3.283 1.00 0.00 C ATOM 240 C PHE A 64 49.903 -2.843 -2.887 1.00 0.00 C ATOM 241 O PHE A 64 49.500 -2.939 -1.729 1.00 0.00 O ATOM 242 CB PHE A 64 52.216 -1.935 -2.632 1.00 0.00 C ATOM 243 CG PHE A 64 53.305 -1.061 -3.184 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.411 0.265 -2.796 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.227 -1.567 -4.086 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.417 1.069 -3.297 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.234 -0.768 -4.591 1.00 0.00 C ATOM 248 CZ PHE A 64 55.328 0.552 -4.196 1.00 0.00 C ATOM 0 H PHE A 64 49.726 -0.451 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 64 50.965 -1.709 -4.367 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.130 -1.758 -1.560 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.502 -2.979 -2.760 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.700 0.675 -2.094 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.157 -2.599 -4.398 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.490 2.101 -2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.947 -1.175 -5.293 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.114 1.179 -4.590 1.00 0.00 H new ATOM 258 N PRO A 65 49.531 -3.721 -3.837 1.00 0.00 N ATOM 259 CA PRO A 65 48.628 -4.840 -3.557 1.00 0.00 C ATOM 260 C PRO A 65 49.072 -5.644 -2.339 1.00 0.00 C ATOM 261 O PRO A 65 50.257 -5.685 -2.008 1.00 0.00 O ATOM 262 CB PRO A 65 48.689 -5.702 -4.829 1.00 0.00 C ATOM 263 CG PRO A 65 49.806 -5.142 -5.649 1.00 0.00 C ATOM 264 CD PRO A 65 49.954 -3.704 -5.242 1.00 0.00 C ATOM 0 HA PRO A 65 47.621 -4.496 -3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.871 -6.748 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.746 -5.662 -5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.730 -5.692 -5.473 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.585 -5.223 -6.713 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.981 -3.356 -5.351 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.328 -3.046 -5.845 1.00 0.00 H new ATOM 272 N ALA A 66 48.110 -6.268 -1.670 1.00 0.00 N ATOM 273 CA ALA A 66 48.397 -7.059 -0.480 1.00 0.00 C ATOM 274 C ALA A 66 49.362 -8.200 -0.785 1.00 0.00 C ATOM 275 O ALA A 66 50.096 -8.655 0.093 1.00 0.00 O ATOM 276 CB ALA A 66 47.108 -7.604 0.116 1.00 0.00 C ATOM 0 H ALA A 66 47.124 -6.241 -1.931 1.00 0.00 H new ATOM 0 HA ALA A 66 48.876 -6.403 0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 66 47.338 -8.193 1.004 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.455 -6.775 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.606 -8.235 -0.618 1.00 0.00 H new ATOM 282 N THR A 67 49.352 -8.664 -2.030 1.00 0.00 N ATOM 283 CA THR A 67 50.223 -9.754 -2.448 1.00 0.00 C ATOM 284 C THR A 67 51.643 -9.259 -2.693 1.00 0.00 C ATOM 285 O THR A 67 52.591 -10.043 -2.693 1.00 0.00 O ATOM 286 CB THR A 67 49.674 -10.414 -3.713 1.00 0.00 C ATOM 287 OG1 THR A 67 48.971 -9.472 -4.505 1.00 0.00 O ATOM 288 CG2 THR A 67 48.736 -11.566 -3.430 1.00 0.00 C ATOM 0 H THR A 67 48.749 -8.301 -2.768 1.00 0.00 H new ATOM 0 HA THR A 67 50.252 -10.489 -1.644 1.00 0.00 H new ATOM 0 HB THR A 67 50.547 -10.800 -4.239 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.629 -9.913 -5.311 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.384 -11.988 -4.371 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.263 -12.333 -2.863 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.884 -11.208 -2.852 1.00 0.00 H new ATOM 296 N GLU A 68 51.784 -7.954 -2.908 1.00 0.00 N ATOM 297 CA GLU A 68 53.089 -7.367 -3.160 1.00 0.00 C ATOM 298 C GLU A 68 53.666 -6.747 -1.893 1.00 0.00 C ATOM 299 O GLU A 68 54.354 -5.729 -1.948 1.00 0.00 O ATOM 300 CB GLU A 68 52.996 -6.312 -4.263 1.00 0.00 C ATOM 301 CG GLU A 68 52.873 -6.901 -5.658 1.00 0.00 C ATOM 302 CD GLU A 68 52.904 -5.842 -6.742 1.00 0.00 C ATOM 303 OE1 GLU A 68 52.646 -4.662 -6.427 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.187 -6.194 -7.907 1.00 0.00 O ATOM 0 H GLU A 68 51.011 -7.288 -2.912 1.00 0.00 H new ATOM 0 HA GLU A 68 53.757 -8.164 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU A 68 52.135 -5.672 -4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.881 -5.677 -4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.686 -7.608 -5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.942 -7.463 -5.730 1.00 0.00 H new ATOM 311 N LYS A 69 53.383 -7.368 -0.752 1.00 0.00 N ATOM 312 CA LYS A 69 53.879 -6.876 0.528 1.00 0.00 C ATOM 313 C LYS A 69 55.396 -6.720 0.500 1.00 0.00 C ATOM 314 O LYS A 69 55.960 -5.899 1.224 1.00 0.00 O ATOM 315 CB LYS A 69 53.473 -7.826 1.656 1.00 0.00 C ATOM 316 CG LYS A 69 53.618 -7.220 3.042 1.00 0.00 C ATOM 317 CD LYS A 69 54.990 -7.502 3.635 1.00 0.00 C ATOM 318 CE LYS A 69 54.907 -8.483 4.793 1.00 0.00 C ATOM 319 NZ LYS A 69 54.694 -7.790 6.094 1.00 0.00 N ATOM 0 H LYS A 69 52.814 -8.212 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 69 53.434 -5.897 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.437 -8.131 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 69 54.082 -8.728 1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.459 -6.143 2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 69 52.847 -7.623 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.645 -7.904 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 69 55.437 -6.569 3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 69 54.091 -9.184 4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 69 55.825 -9.068 4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 54.575 -8.496 6.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.517 -7.191 6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 53.841 -7.198 6.037 1.00 0.00 H new ATOM 333 N GLN A 70 56.051 -7.509 -0.346 1.00 0.00 N ATOM 334 CA GLN A 70 57.502 -7.455 -0.473 1.00 0.00 C ATOM 335 C GLN A 70 57.939 -6.138 -1.099 1.00 0.00 C ATOM 336 O GLN A 70 58.820 -5.451 -0.582 1.00 0.00 O ATOM 337 CB GLN A 70 58.008 -8.627 -1.316 1.00 0.00 C ATOM 338 CG GLN A 70 59.520 -8.779 -1.300 1.00 0.00 C ATOM 339 CD GLN A 70 60.098 -9.013 -2.682 1.00 0.00 C ATOM 340 OE1 GLN A 70 60.450 -10.138 -3.038 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.198 -7.948 -3.470 1.00 0.00 N ATOM 0 H GLN A 70 55.600 -8.193 -0.953 1.00 0.00 H new ATOM 0 HA GLN A 70 57.933 -7.526 0.526 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.555 -9.549 -0.951 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.675 -8.494 -2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.967 -7.882 -0.871 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.791 -9.612 -0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 70 59.894 -7.034 -3.134 1.00 0.00 H new ATOM 0 HE22 GLN A 70 60.579 -8.044 -4.411 1.00 0.00 H new ATOM 350 N ILE A 71 57.309 -5.791 -2.212 1.00 0.00 N ATOM 351 CA ILE A 71 57.621 -4.553 -2.914 1.00 0.00 C ATOM 352 C ILE A 71 57.212 -3.344 -2.082 1.00 0.00 C ATOM 353 O ILE A 71 57.842 -2.289 -2.149 1.00 0.00 O ATOM 354 CB ILE A 71 56.917 -4.489 -4.283 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.183 -5.767 -5.081 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.381 -3.267 -5.062 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.987 -6.244 -5.877 1.00 0.00 C ATOM 0 H ILE A 71 56.577 -6.350 -2.650 1.00 0.00 H new ATOM 0 HA ILE A 71 58.699 -4.536 -3.074 1.00 0.00 H new ATOM 0 HB ILE A 71 55.843 -4.404 -4.117 1.00 0.00 H new ATOM 0 HG12 ILE A 71 58.016 -5.593 -5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 71 57.491 -6.556 -4.395 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.874 -3.236 -6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.143 -2.365 -4.499 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.458 -3.323 -5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.249 -7.154 -6.417 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.158 -6.450 -5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.692 -5.472 -6.588 1.00 0.00 H new ATOM 369 N PHE A 72 56.154 -3.507 -1.293 1.00 0.00 N ATOM 370 CA PHE A 72 55.661 -2.431 -0.441 1.00 0.00 C ATOM 371 C PHE A 72 56.650 -2.140 0.683 1.00 0.00 C ATOM 372 O PHE A 72 56.823 -0.989 1.090 1.00 0.00 O ATOM 373 CB PHE A 72 54.294 -2.798 0.141 1.00 0.00 C ATOM 374 CG PHE A 72 53.763 -1.787 1.118 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.340 -0.542 0.684 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.691 -2.082 2.470 1.00 0.00 C ATOM 377 CE1 PHE A 72 52.853 0.391 1.580 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.206 -1.154 3.371 1.00 0.00 C ATOM 379 CZ PHE A 72 52.786 0.084 2.925 1.00 0.00 C ATOM 0 H PHE A 72 55.622 -4.375 -1.226 1.00 0.00 H new ATOM 0 HA PHE A 72 55.555 -1.533 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.580 -2.912 -0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.368 -3.766 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.391 -0.297 -0.367 1.00 0.00 H new ATOM 0 HD2 PHE A 72 54.018 -3.049 2.823 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.525 1.358 1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.155 -1.396 4.422 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.406 0.811 3.627 1.00 0.00 H new ATOM 389 N GLU A 73 57.305 -3.188 1.173 1.00 0.00 N ATOM 390 CA GLU A 73 58.283 -3.043 2.240 1.00 0.00 C ATOM 391 C GLU A 73 59.549 -2.405 1.694 1.00 0.00 C ATOM 392 O GLU A 73 60.208 -1.621 2.376 1.00 0.00 O ATOM 393 CB GLU A 73 58.601 -4.403 2.864 1.00 0.00 C ATOM 394 CG GLU A 73 57.824 -4.685 4.140 1.00 0.00 C ATOM 395 CD GLU A 73 58.406 -5.837 4.936 1.00 0.00 C ATOM 396 OE1 GLU A 73 59.647 -5.901 5.064 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.621 -6.673 5.430 1.00 0.00 O ATOM 0 H GLU A 73 57.175 -4.146 0.847 1.00 0.00 H new ATOM 0 HA GLU A 73 57.866 -2.400 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.385 -5.186 2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.668 -4.453 3.080 1.00 0.00 H new ATOM 0 HG2 GLU A 73 57.814 -3.789 4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.788 -4.910 3.888 1.00 0.00 H new ATOM 404 N ASP A 74 59.875 -2.742 0.451 1.00 0.00 N ATOM 405 CA ASP A 74 61.054 -2.199 -0.198 1.00 0.00 C ATOM 406 C ASP A 74 60.855 -0.721 -0.512 1.00 0.00 C ATOM 407 O ASP A 74 61.740 0.105 -0.277 1.00 0.00 O ATOM 408 CB ASP A 74 61.364 -2.973 -1.482 1.00 0.00 C ATOM 409 CG ASP A 74 62.729 -2.633 -2.047 1.00 0.00 C ATOM 410 OD1 ASP A 74 62.826 -1.655 -2.818 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.701 -3.346 -1.720 1.00 0.00 O ATOM 0 H ASP A 74 59.336 -3.389 -0.124 1.00 0.00 H new ATOM 0 HA ASP A 74 61.899 -2.302 0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 74 61.314 -4.043 -1.279 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.600 -2.754 -2.228 1.00 0.00 H new ATOM 416 N HIS A 75 59.678 -0.394 -1.036 1.00 0.00 N ATOM 417 CA HIS A 75 59.350 0.984 -1.376 1.00 0.00 C ATOM 418 C HIS A 75 59.495 1.876 -0.153 1.00 0.00 C ATOM 419 O HIS A 75 60.232 2.864 -0.172 1.00 0.00 O ATOM 420 CB HIS A 75 57.927 1.070 -1.928 1.00 0.00 C ATOM 421 CG HIS A 75 57.471 2.471 -2.184 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.280 3.003 -3.442 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.160 3.460 -1.308 1.00 0.00 C ATOM 424 CE1 HIS A 75 56.870 4.269 -3.292 1.00 0.00 C ATOM 425 NE2 HIS A 75 56.782 4.586 -2.017 1.00 0.00 N ATOM 0 H HIS A 75 58.936 -1.065 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 75 60.043 1.328 -2.144 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.871 0.503 -2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.243 0.597 -1.224 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.425 2.519 -4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.201 3.381 -0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.642 4.940 -4.107 1.00 0.00 H new ATOM 433 N VAL A 76 58.804 1.509 0.916 1.00 0.00 N ATOM 434 CA VAL A 76 58.873 2.261 2.161 1.00 0.00 C ATOM 435 C VAL A 76 60.308 2.283 2.665 1.00 0.00 C ATOM 436 O VAL A 76 60.790 3.290 3.191 1.00 0.00 O ATOM 437 CB VAL A 76 57.960 1.643 3.238 1.00 0.00 C ATOM 438 CG1 VAL A 76 57.994 2.473 4.514 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.537 1.509 2.718 1.00 0.00 C ATOM 0 H VAL A 76 58.189 0.696 0.947 1.00 0.00 H new ATOM 0 HA VAL A 76 58.531 3.277 1.964 1.00 0.00 H new ATOM 0 HB VAL A 76 58.333 0.646 3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.343 2.019 5.261 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.014 2.510 4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 76 57.650 3.485 4.299 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.907 1.071 3.492 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.153 2.494 2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.530 0.866 1.838 1.00 0.00 H new ATOM 449 N PHE A 77 60.996 1.162 2.474 1.00 0.00 N ATOM 450 CA PHE A 77 62.386 1.042 2.883 1.00 0.00 C ATOM 451 C PHE A 77 63.213 2.139 2.232 1.00 0.00 C ATOM 452 O PHE A 77 64.191 2.620 2.806 1.00 0.00 O ATOM 453 CB PHE A 77 62.941 -0.334 2.505 1.00 0.00 C ATOM 454 CG PHE A 77 63.233 -1.208 3.691 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.088 -0.774 4.693 1.00 0.00 C ATOM 456 CD2 PHE A 77 62.653 -2.461 3.806 1.00 0.00 C ATOM 457 CE1 PHE A 77 64.358 -1.576 5.786 1.00 0.00 C ATOM 458 CE2 PHE A 77 62.919 -3.266 4.897 1.00 0.00 C ATOM 459 CZ PHE A 77 63.773 -2.823 5.888 1.00 0.00 C ATOM 0 H PHE A 77 60.611 0.324 2.038 1.00 0.00 H new ATOM 0 HA PHE A 77 62.442 1.149 3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.225 -0.841 1.858 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.856 -0.202 1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 77 64.548 0.201 4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 77 61.985 -2.813 3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.026 -1.228 6.560 1.00 0.00 H new ATOM 0 HE2 PHE A 77 62.460 -4.240 4.975 1.00 0.00 H new ATOM 0 HZ PHE A 77 63.983 -3.451 6.741 1.00 0.00 H new ATOM 469 N CYS A 78 62.805 2.546 1.032 1.00 0.00 N ATOM 470 CA CYS A 78 63.508 3.601 0.321 1.00 0.00 C ATOM 471 C CYS A 78 63.340 4.914 1.060 1.00 0.00 C ATOM 472 O CYS A 78 64.311 5.626 1.312 1.00 0.00 O ATOM 473 CB CYS A 78 63.006 3.719 -1.120 1.00 0.00 C ATOM 474 SG CYS A 78 64.254 3.328 -2.369 1.00 0.00 S ATOM 0 H CYS A 78 61.999 2.163 0.539 1.00 0.00 H new ATOM 0 HA CYS A 78 64.568 3.351 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.153 3.053 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.646 4.734 -1.286 1.00 0.00 H new ATOM 0 HG CYS A 78 63.736 3.454 -3.555 1.00 0.00 H new ATOM 480 N HIS A 79 62.108 5.208 1.446 1.00 0.00 N ATOM 481 CA HIS A 79 61.832 6.414 2.205 1.00 0.00 C ATOM 482 C HIS A 79 62.569 6.342 3.537 1.00 0.00 C ATOM 483 O HIS A 79 62.769 7.356 4.208 1.00 0.00 O ATOM 484 CB HIS A 79 60.332 6.564 2.457 1.00 0.00 C ATOM 485 CG HIS A 79 59.536 6.871 1.226 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.430 8.124 0.667 1.00 0.00 N ATOM 487 CD2 HIS A 79 58.777 6.054 0.457 1.00 0.00 C ATOM 488 CE1 HIS A 79 58.622 8.032 -0.399 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.199 6.794 -0.569 1.00 0.00 N ATOM 0 H HIS A 79 61.290 4.632 1.247 1.00 0.00 H new ATOM 0 HA HIS A 79 62.173 7.278 1.634 1.00 0.00 H new ATOM 0 HB2 HIS A 79 59.955 5.643 2.901 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.174 7.358 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.642 4.994 0.616 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.353 8.862 -1.035 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.577 6.451 -1.301 1.00 0.00 H new ATOM 497 N SER A 80 62.974 5.126 3.910 1.00 0.00 N ATOM 498 CA SER A 80 63.694 4.907 5.157 1.00 0.00 C ATOM 499 C SER A 80 65.149 5.344 5.039 1.00 0.00 C ATOM 500 O SER A 80 65.840 5.515 6.044 1.00 0.00 O ATOM 501 CB SER A 80 63.623 3.433 5.558 1.00 0.00 C ATOM 502 OG SER A 80 63.692 3.283 6.966 1.00 0.00 O ATOM 0 H SER A 80 62.813 4.280 3.363 1.00 0.00 H new ATOM 0 HA SER A 80 63.218 5.512 5.929 1.00 0.00 H new ATOM 0 HB2 SER A 80 62.695 2.997 5.188 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.442 2.886 5.090 1.00 0.00 H new ATOM 0 HG SER A 80 63.643 2.332 7.196 1.00 0.00 H new ATOM 508 N LEU A 81 65.613 5.519 3.807 1.00 0.00 N ATOM 509 CA LEU A 81 66.988 5.928 3.563 1.00 0.00 C ATOM 510 C LEU A 81 67.178 7.418 3.825 1.00 0.00 C ATOM 511 O LEU A 81 66.407 8.247 3.342 1.00 0.00 O ATOM 512 CB LEU A 81 67.383 5.590 2.131 1.00 0.00 C ATOM 513 CG LEU A 81 67.187 4.124 1.773 1.00 0.00 C ATOM 514 CD1 LEU A 81 66.878 3.971 0.293 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.417 3.313 2.153 1.00 0.00 C ATOM 0 H LEU A 81 65.056 5.384 2.963 1.00 0.00 H new ATOM 0 HA LEU A 81 67.633 5.383 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 81 66.797 6.204 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.429 5.855 1.980 1.00 0.00 H new ATOM 0 HG LEU A 81 66.337 3.742 2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.741 2.916 0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 81 65.966 4.518 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.705 4.370 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.259 2.267 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.285 3.695 1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.590 3.395 3.226 1.00 0.00 H new