USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 107 CYS SG : rot 90:sc= -1.2 USER MOD Set 1.2: A 109 HIS : no HD1:sc=-0.00566 X(o=-4.8,f=-4.8) USER MOD Set 1.3: A 110 CYS SG : rot -53:sc= -0.0795 USER MOD Set 1.4: A 123 HIS : no HD1:sc= -3.42 K(o=-4.8,f=-5.7) USER MOD Set 1.5: A 127 HIS : no HD1:sc= -0.142 K(o=-4.8,f=-6.9) USER MOD Single : A 103 LYS NZ :NH3+ -152:sc= -1.79! (180deg=-3.23!) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.7!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.621 X(o=-0.62,f=-1) USER MOD Single : A 128 THR OG1 : rot 35:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.298 -9.347 -1.299 1.00 0.00 N ATOM 105 CA LYS A 103 10.623 -8.014 -0.804 1.00 0.00 C ATOM 106 C LYS A 103 9.615 -7.564 0.249 1.00 0.00 C ATOM 107 O LYS A 103 8.470 -8.015 0.279 1.00 0.00 O ATOM 108 CB LYS A 103 10.651 -7.012 -1.960 1.00 0.00 C ATOM 109 CG LYS A 103 11.800 -7.232 -2.928 1.00 0.00 C ATOM 110 CD LYS A 103 12.257 -5.926 -3.557 1.00 0.00 C ATOM 111 CE LYS A 103 13.357 -5.268 -2.739 1.00 0.00 C ATOM 112 NZ LYS A 103 14.188 -4.348 -3.564 1.00 0.00 N ATOM 0 HA LYS A 103 11.610 -8.055 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.710 -7.074 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.718 -6.003 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.635 -7.696 -2.403 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.490 -7.925 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.618 -6.115 -4.568 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.409 -5.246 -3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 103 12.912 -4.713 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.993 -6.037 -2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.146 -4.293 -3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.240 -4.707 -4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.759 -3.401 -3.567 1.00 0.00 H new ATOM 126 N PRO A 104 10.048 -6.652 1.132 1.00 0.00 N ATOM 127 CA PRO A 104 9.198 -6.120 2.201 1.00 0.00 C ATOM 128 C PRO A 104 8.090 -5.219 1.666 1.00 0.00 C ATOM 129 O PRO A 104 7.226 -4.766 2.419 1.00 0.00 O ATOM 130 CB PRO A 104 10.174 -5.313 3.062 1.00 0.00 C ATOM 131 CG PRO A 104 11.275 -4.935 2.132 1.00 0.00 C ATOM 132 CD PRO A 104 11.400 -6.070 1.155 1.00 0.00 C ATOM 0 HA PRO A 104 8.683 -6.912 2.745 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.693 -4.431 3.485 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.547 -5.905 3.898 1.00 0.00 H new ATOM 0 HG2 PRO A 104 11.048 -4.001 1.618 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.208 -4.782 2.674 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.703 -5.719 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.145 -6.797 1.477 1.00 0.00 H new ATOM 140 N PHE A 105 8.119 -4.963 0.363 1.00 0.00 N ATOM 141 CA PHE A 105 7.117 -4.115 -0.273 1.00 0.00 C ATOM 142 C PHE A 105 6.952 -4.478 -1.746 1.00 0.00 C ATOM 143 O PHE A 105 7.802 -4.154 -2.574 1.00 0.00 O ATOM 144 CB PHE A 105 7.506 -2.641 -0.140 1.00 0.00 C ATOM 145 CG PHE A 105 7.954 -2.262 1.243 1.00 0.00 C ATOM 146 CD1 PHE A 105 7.027 -2.036 2.247 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.301 -2.132 1.538 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.436 -1.686 3.520 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.716 -1.782 2.809 1.00 0.00 C ATOM 150 CZ PHE A 105 8.782 -1.560 3.802 1.00 0.00 C ATOM 0 H PHE A 105 8.826 -5.331 -0.274 1.00 0.00 H new ATOM 0 HA PHE A 105 6.165 -4.280 0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.306 -2.419 -0.846 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.654 -2.022 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.973 -2.134 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 105 10.036 -2.306 0.766 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.703 -1.511 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.769 -1.682 3.025 1.00 0.00 H new ATOM 0 HZ PHE A 105 9.104 -1.289 4.797 1.00 0.00 H new ATOM 160 N GLU A 106 5.852 -5.154 -2.063 1.00 0.00 N ATOM 161 CA GLU A 106 5.577 -5.563 -3.435 1.00 0.00 C ATOM 162 C GLU A 106 4.208 -5.063 -3.887 1.00 0.00 C ATOM 163 O GLU A 106 3.256 -5.034 -3.107 1.00 0.00 O ATOM 164 CB GLU A 106 5.641 -7.087 -3.560 1.00 0.00 C ATOM 165 CG GLU A 106 5.753 -7.576 -4.994 1.00 0.00 C ATOM 166 CD GLU A 106 6.276 -8.996 -5.087 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.480 -9.937 -4.886 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.483 -9.166 -5.361 1.00 0.00 O ATOM 0 H GLU A 106 5.138 -5.430 -1.389 1.00 0.00 H new ATOM 0 HA GLU A 106 6.338 -5.121 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.496 -7.454 -2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.748 -7.518 -3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.774 -7.522 -5.470 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.415 -6.912 -5.550 1.00 0.00 H new ATOM 175 N CYS A 107 4.117 -4.668 -5.153 1.00 0.00 N ATOM 176 CA CYS A 107 2.867 -4.167 -5.711 1.00 0.00 C ATOM 177 C CYS A 107 2.039 -5.306 -6.299 1.00 0.00 C ATOM 178 O CYS A 107 1.912 -5.432 -7.518 1.00 0.00 O ATOM 179 CB CYS A 107 3.149 -3.118 -6.788 1.00 0.00 C ATOM 180 SG CYS A 107 1.688 -2.147 -7.281 1.00 0.00 S ATOM 0 H CYS A 107 4.895 -4.685 -5.812 1.00 0.00 H new ATOM 0 HA CYS A 107 2.297 -3.706 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.919 -2.437 -6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.555 -3.617 -7.668 1.00 0.00 H new ATOM 0 HG CYS A 107 1.594 -1.092 -6.528 1.00 0.00 H new ATOM 185 N THR A 108 1.477 -6.135 -5.425 1.00 0.00 N ATOM 186 CA THR A 108 0.663 -7.264 -5.857 1.00 0.00 C ATOM 187 C THR A 108 -0.120 -6.926 -7.120 1.00 0.00 C ATOM 188 O THR A 108 -0.254 -7.755 -8.021 1.00 0.00 O ATOM 189 CB THR A 108 -0.323 -7.699 -4.756 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.075 -8.836 -5.194 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.271 -6.564 -4.400 1.00 0.00 C ATOM 0 H THR A 108 1.571 -6.045 -4.413 1.00 0.00 H new ATOM 0 HA THR A 108 1.348 -8.086 -6.067 1.00 0.00 H new ATOM 0 HB THR A 108 0.251 -7.964 -3.868 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.698 -9.108 -4.488 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.958 -6.894 -3.621 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.697 -5.710 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.838 -6.273 -5.284 1.00 0.00 H new ATOM 199 N HIS A 109 -0.636 -5.702 -7.181 1.00 0.00 N ATOM 200 CA HIS A 109 -1.405 -5.254 -8.337 1.00 0.00 C ATOM 201 C HIS A 109 -0.772 -5.745 -9.635 1.00 0.00 C ATOM 202 O HIS A 109 -1.393 -6.483 -10.400 1.00 0.00 O ATOM 203 CB HIS A 109 -1.504 -3.728 -8.349 1.00 0.00 C ATOM 204 CG HIS A 109 -2.324 -3.172 -7.226 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.691 -3.331 -7.141 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.961 -2.455 -6.136 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.134 -2.735 -6.048 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.104 -2.196 -5.420 1.00 0.00 N ATOM 0 H HIS A 109 -0.536 -5.004 -6.444 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.407 -5.675 -8.261 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.500 -3.307 -8.298 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.936 -3.408 -9.297 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.959 -2.145 -5.878 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.163 -2.695 -5.723 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.150 -1.673 -4.546 1.00 0.00 H new ATOM 216 N CYS A 110 0.467 -5.331 -9.877 1.00 0.00 N ATOM 217 CA CYS A 110 1.184 -5.727 -11.083 1.00 0.00 C ATOM 218 C CYS A 110 2.340 -6.664 -10.745 1.00 0.00 C ATOM 219 O CYS A 110 2.558 -7.668 -11.421 1.00 0.00 O ATOM 220 CB CYS A 110 1.711 -4.492 -11.817 1.00 0.00 C ATOM 221 SG CYS A 110 2.826 -3.453 -10.818 1.00 0.00 S ATOM 0 H CYS A 110 0.996 -4.721 -9.253 1.00 0.00 H new ATOM 0 HA CYS A 110 0.488 -6.257 -11.733 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.239 -4.814 -12.715 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.865 -3.888 -12.144 1.00 0.00 H new ATOM 0 HG CYS A 110 2.251 -3.160 -9.690 1.00 0.00 H new ATOM 226 N GLY A 111 3.080 -6.326 -9.692 1.00 0.00 N ATOM 227 CA GLY A 111 4.204 -7.147 -9.282 1.00 0.00 C ATOM 228 C GLY A 111 5.474 -6.340 -9.097 1.00 0.00 C ATOM 229 O GLY A 111 6.569 -6.898 -9.026 1.00 0.00 O ATOM 0 H GLY A 111 2.921 -5.499 -9.117 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.959 -7.653 -8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.375 -7.922 -10.029 1.00 0.00 H new ATOM 233 N LYS A 112 5.329 -5.021 -9.019 1.00 0.00 N ATOM 234 CA LYS A 112 6.472 -4.134 -8.841 1.00 0.00 C ATOM 235 C LYS A 112 6.973 -4.175 -7.401 1.00 0.00 C ATOM 236 O LYS A 112 6.262 -3.783 -6.476 1.00 0.00 O ATOM 237 CB LYS A 112 6.096 -2.701 -9.222 1.00 0.00 C ATOM 238 CG LYS A 112 7.291 -1.827 -9.557 1.00 0.00 C ATOM 239 CD LYS A 112 7.692 -1.966 -11.016 1.00 0.00 C ATOM 240 CE LYS A 112 8.669 -0.877 -11.433 1.00 0.00 C ATOM 241 NZ LYS A 112 9.399 -1.234 -12.680 1.00 0.00 N ATOM 0 H LYS A 112 4.430 -4.543 -9.076 1.00 0.00 H new ATOM 0 HA LYS A 112 7.273 -4.478 -9.495 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.424 -2.727 -10.080 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.545 -2.248 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.053 -0.785 -9.342 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.132 -2.100 -8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.145 -2.944 -11.178 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.803 -1.919 -11.645 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.128 0.057 -11.584 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.385 -0.705 -10.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.055 -0.466 -12.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.935 -2.112 -12.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.718 -1.373 -13.453 1.00 0.00 H new ATOM 255 N SER A 113 8.201 -4.649 -7.220 1.00 0.00 N ATOM 256 CA SER A 113 8.796 -4.743 -5.892 1.00 0.00 C ATOM 257 C SER A 113 9.591 -3.483 -5.563 1.00 0.00 C ATOM 258 O SER A 113 10.033 -2.762 -6.458 1.00 0.00 O ATOM 259 CB SER A 113 9.704 -5.970 -5.801 1.00 0.00 C ATOM 260 OG SER A 113 10.848 -5.820 -6.625 1.00 0.00 O ATOM 0 H SER A 113 8.804 -4.974 -7.976 1.00 0.00 H new ATOM 0 HA SER A 113 7.989 -4.843 -5.166 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.014 -6.121 -4.767 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.150 -6.859 -6.101 1.00 0.00 H new ATOM 0 HG SER A 113 11.413 -6.617 -6.548 1.00 0.00 H new ATOM 266 N PHE A 114 9.769 -3.223 -4.272 1.00 0.00 N ATOM 267 CA PHE A 114 10.510 -2.050 -3.823 1.00 0.00 C ATOM 268 C PHE A 114 11.288 -2.354 -2.546 1.00 0.00 C ATOM 269 O PHE A 114 11.125 -3.416 -1.945 1.00 0.00 O ATOM 270 CB PHE A 114 9.555 -0.878 -3.585 1.00 0.00 C ATOM 271 CG PHE A 114 8.815 -0.448 -4.819 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.701 -1.148 -5.254 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.232 0.656 -5.544 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.019 -0.755 -6.390 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.554 1.055 -6.680 1.00 0.00 C ATOM 276 CZ PHE A 114 7.445 0.349 -7.103 1.00 0.00 C ATOM 0 H PHE A 114 9.410 -3.809 -3.518 1.00 0.00 H new ATOM 0 HA PHE A 114 11.220 -1.779 -4.604 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.834 -1.158 -2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.121 -0.031 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.362 -2.010 -4.699 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.098 1.212 -5.217 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.154 -1.311 -6.720 1.00 0.00 H new ATOM 0 HE2 PHE A 114 8.891 1.917 -7.236 1.00 0.00 H new ATOM 0 HZ PHE A 114 6.912 0.659 -7.989 1.00 0.00 H new ATOM 286 N ARG A 115 12.135 -1.414 -2.138 1.00 0.00 N ATOM 287 CA ARG A 115 12.940 -1.581 -0.934 1.00 0.00 C ATOM 288 C ARG A 115 12.224 -1.003 0.283 1.00 0.00 C ATOM 289 O ARG A 115 12.189 -1.621 1.346 1.00 0.00 O ATOM 290 CB ARG A 115 14.301 -0.905 -1.107 1.00 0.00 C ATOM 291 CG ARG A 115 15.366 -1.820 -1.690 1.00 0.00 C ATOM 292 CD ARG A 115 16.083 -2.603 -0.602 1.00 0.00 C ATOM 293 NE ARG A 115 17.139 -1.818 0.032 1.00 0.00 N ATOM 294 CZ ARG A 115 18.227 -1.399 -0.605 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.401 -1.688 -1.887 1.00 0.00 N ATOM 296 NH2 ARG A 115 19.143 -0.689 0.041 1.00 0.00 N ATOM 0 H ARG A 115 12.281 -0.529 -2.624 1.00 0.00 H new ATOM 0 HA ARG A 115 13.090 -2.648 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.186 -0.036 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.640 -0.537 -0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 115 14.906 -2.512 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 115 16.089 -1.228 -2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.362 -2.918 0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.512 -3.509 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 115 17.035 -1.578 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.699 -2.233 -2.387 1.00 0.00 H new ATOM 0 HH12 ARG A 115 19.237 -1.365 -2.374 1.00 0.00 H new ATOM 0 HH21 ARG A 115 19.012 -0.465 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.978 -0.368 -0.449 1.00 0.00 H new ATOM 310 N ALA A 116 11.655 0.187 0.119 1.00 0.00 N ATOM 311 CA ALA A 116 10.940 0.848 1.203 1.00 0.00 C ATOM 312 C ALA A 116 9.454 0.973 0.884 1.00 0.00 C ATOM 313 O ALA A 116 9.052 0.934 -0.279 1.00 0.00 O ATOM 314 CB ALA A 116 11.541 2.219 1.474 1.00 0.00 C ATOM 0 H ALA A 116 11.676 0.713 -0.755 1.00 0.00 H new ATOM 0 HA ALA A 116 11.043 0.236 2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.997 2.701 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.588 2.108 1.755 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.469 2.832 0.575 1.00 0.00 H new ATOM 320 N LYS A 117 8.640 1.123 1.924 1.00 0.00 N ATOM 321 CA LYS A 117 7.198 1.255 1.755 1.00 0.00 C ATOM 322 C LYS A 117 6.860 2.459 0.881 1.00 0.00 C ATOM 323 O LYS A 117 6.133 2.338 -0.104 1.00 0.00 O ATOM 324 CB LYS A 117 6.515 1.394 3.118 1.00 0.00 C ATOM 325 CG LYS A 117 4.998 1.398 3.040 1.00 0.00 C ATOM 326 CD LYS A 117 4.441 -0.012 2.939 1.00 0.00 C ATOM 327 CE LYS A 117 2.973 -0.061 3.333 1.00 0.00 C ATOM 328 NZ LYS A 117 2.447 -1.454 3.342 1.00 0.00 N ATOM 0 H LYS A 117 8.955 1.156 2.894 1.00 0.00 H new ATOM 0 HA LYS A 117 6.832 0.355 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.835 0.574 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.849 2.318 3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.589 1.889 3.923 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.679 1.979 2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.557 -0.378 1.919 1.00 0.00 H new ATOM 0 HD3 LYS A 117 5.014 -0.678 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.847 0.381 4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.390 0.543 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.444 -1.444 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.543 -1.868 2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.986 -2.024 4.024 1.00 0.00 H new ATOM 342 N GLY A 118 7.395 3.620 1.247 1.00 0.00 N ATOM 343 CA GLY A 118 7.140 4.827 0.484 1.00 0.00 C ATOM 344 C GLY A 118 7.376 4.636 -1.001 1.00 0.00 C ATOM 345 O GLY A 118 6.454 4.765 -1.804 1.00 0.00 O ATOM 0 H GLY A 118 8.000 3.746 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.110 5.145 0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.783 5.627 0.851 1.00 0.00 H new ATOM 349 N ASN A 119 8.617 4.330 -1.366 1.00 0.00 N ATOM 350 CA ASN A 119 8.972 4.123 -2.766 1.00 0.00 C ATOM 351 C ASN A 119 7.868 3.370 -3.502 1.00 0.00 C ATOM 352 O ASN A 119 7.475 3.746 -4.607 1.00 0.00 O ATOM 353 CB ASN A 119 10.288 3.350 -2.870 1.00 0.00 C ATOM 354 CG ASN A 119 11.074 3.712 -4.116 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.532 2.837 -4.851 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.233 5.008 -4.358 1.00 0.00 N ATOM 0 H ASN A 119 9.393 4.220 -0.713 1.00 0.00 H new ATOM 0 HA ASN A 119 9.094 5.101 -3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.896 3.553 -1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.079 2.280 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 119 11.752 5.313 -5.181 1.00 0.00 H new ATOM 0 HD22 ASN A 119 10.836 5.698 -3.721 1.00 0.00 H new ATOM 363 N LEU A 120 7.370 2.306 -2.882 1.00 0.00 N ATOM 364 CA LEU A 120 6.309 1.500 -3.477 1.00 0.00 C ATOM 365 C LEU A 120 4.991 2.267 -3.502 1.00 0.00 C ATOM 366 O LEU A 120 4.308 2.316 -4.525 1.00 0.00 O ATOM 367 CB LEU A 120 6.138 0.194 -2.700 1.00 0.00 C ATOM 368 CG LEU A 120 4.814 -0.543 -2.910 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.643 -0.928 -4.372 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.743 -1.775 -2.020 1.00 0.00 C ATOM 0 H LEU A 120 7.684 1.981 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 120 6.593 1.270 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.952 -0.477 -2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.246 0.410 -1.637 1.00 0.00 H new ATOM 0 HG LEU A 120 3.999 0.127 -2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.696 -1.451 -4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.648 -0.029 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.462 -1.580 -4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.795 -2.287 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.565 -2.448 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.818 -1.474 -0.975 1.00 0.00 H new ATOM 382 N VAL A 121 4.640 2.868 -2.369 1.00 0.00 N ATOM 383 CA VAL A 121 3.405 3.636 -2.261 1.00 0.00 C ATOM 384 C VAL A 121 3.260 4.608 -3.426 1.00 0.00 C ATOM 385 O VAL A 121 2.201 4.694 -4.050 1.00 0.00 O ATOM 386 CB VAL A 121 3.348 4.423 -0.939 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.095 5.284 -0.884 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.406 3.475 0.249 1.00 0.00 C ATOM 0 H VAL A 121 5.194 2.838 -1.513 1.00 0.00 H new ATOM 0 HA VAL A 121 2.583 2.920 -2.284 1.00 0.00 H new ATOM 0 HB VAL A 121 4.215 5.082 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.072 5.833 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.101 5.989 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.213 4.648 -0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.365 4.049 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.560 2.789 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.335 2.907 0.216 1.00 0.00 H new ATOM 398 N THR A 122 4.331 5.340 -3.716 1.00 0.00 N ATOM 399 CA THR A 122 4.323 6.308 -4.806 1.00 0.00 C ATOM 400 C THR A 122 4.035 5.630 -6.141 1.00 0.00 C ATOM 401 O THR A 122 3.389 6.208 -7.016 1.00 0.00 O ATOM 402 CB THR A 122 5.666 7.056 -4.903 1.00 0.00 C ATOM 403 OG1 THR A 122 5.738 8.065 -3.889 1.00 0.00 O ATOM 404 CG2 THR A 122 5.832 7.695 -6.274 1.00 0.00 C ATOM 0 H THR A 122 5.215 5.281 -3.211 1.00 0.00 H new ATOM 0 HA THR A 122 3.531 7.024 -4.587 1.00 0.00 H new ATOM 0 HB THR A 122 6.470 6.335 -4.756 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.595 8.535 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.788 8.217 -6.319 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.805 6.922 -7.042 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.022 8.404 -6.445 1.00 0.00 H new ATOM 412 N HIS A 123 4.517 4.400 -6.291 1.00 0.00 N ATOM 413 CA HIS A 123 4.310 3.643 -7.520 1.00 0.00 C ATOM 414 C HIS A 123 2.837 3.282 -7.694 1.00 0.00 C ATOM 415 O HIS A 123 2.263 3.480 -8.765 1.00 0.00 O ATOM 416 CB HIS A 123 5.160 2.373 -7.511 1.00 0.00 C ATOM 417 CG HIS A 123 4.640 1.297 -8.414 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.986 1.200 -9.746 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.797 0.267 -8.170 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.376 0.158 -10.282 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.648 -0.426 -9.346 1.00 0.00 N ATOM 0 H HIS A 123 5.053 3.907 -5.577 1.00 0.00 H new ATOM 0 HA HIS A 123 4.615 4.269 -8.359 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.178 2.625 -7.809 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.212 1.988 -6.493 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.328 0.033 -7.225 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.458 -0.162 -11.310 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.070 -1.256 -9.476 1.00 0.00 H new ATOM 429 N GLN A 124 2.234 2.752 -6.636 1.00 0.00 N ATOM 430 CA GLN A 124 0.829 2.363 -6.673 1.00 0.00 C ATOM 431 C GLN A 124 -0.036 3.497 -7.212 1.00 0.00 C ATOM 432 O GLN A 124 -1.020 3.261 -7.913 1.00 0.00 O ATOM 433 CB GLN A 124 0.352 1.962 -5.276 1.00 0.00 C ATOM 434 CG GLN A 124 1.399 1.212 -4.468 1.00 0.00 C ATOM 435 CD GLN A 124 0.786 0.252 -3.467 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.226 -0.391 -3.746 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.398 0.150 -2.293 1.00 0.00 N ATOM 0 H GLN A 124 2.696 2.582 -5.742 1.00 0.00 H new ATOM 0 HA GLN A 124 0.733 1.508 -7.342 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.057 2.858 -4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.538 1.339 -5.370 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.048 0.658 -5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.028 1.929 -3.940 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.235 0.702 -2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 124 1.031 -0.480 -1.580 1.00 0.00 H new ATOM 446 N ARG A 125 0.338 4.729 -6.881 1.00 0.00 N ATOM 447 CA ARG A 125 -0.405 5.900 -7.331 1.00 0.00 C ATOM 448 C ARG A 125 -0.652 5.842 -8.836 1.00 0.00 C ATOM 449 O ARG A 125 -1.543 6.515 -9.355 1.00 0.00 O ATOM 450 CB ARG A 125 0.355 7.179 -6.977 1.00 0.00 C ATOM 451 CG ARG A 125 0.690 7.299 -5.499 1.00 0.00 C ATOM 452 CD ARG A 125 1.461 8.576 -5.205 1.00 0.00 C ATOM 453 NE ARG A 125 0.573 9.709 -4.963 1.00 0.00 N ATOM 454 CZ ARG A 125 0.003 9.959 -3.790 1.00 0.00 C ATOM 455 NH1 ARG A 125 0.228 9.160 -2.756 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.794 11.011 -3.648 1.00 0.00 N ATOM 0 H ARG A 125 1.151 4.942 -6.303 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.369 5.906 -6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.279 7.214 -7.554 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.241 8.041 -7.277 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.230 7.285 -4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.279 6.437 -5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.098 8.422 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.118 8.804 -6.044 1.00 0.00 H new ATOM 0 HE ARG A 125 0.380 10.344 -5.738 1.00 0.00 H new ATOM 0 HH11 ARG A 125 0.840 8.351 -2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -0.211 9.354 -1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.969 11.629 -4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.231 11.202 -2.746 1.00 0.00 H new ATOM 470 N ILE A 126 0.143 5.034 -9.530 1.00 0.00 N ATOM 471 CA ILE A 126 0.011 4.889 -10.974 1.00 0.00 C ATOM 472 C ILE A 126 -1.221 4.064 -11.333 1.00 0.00 C ATOM 473 O ILE A 126 -1.873 4.311 -12.348 1.00 0.00 O ATOM 474 CB ILE A 126 1.256 4.225 -11.590 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.210 2.710 -11.380 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.523 4.810 -10.983 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.461 1.997 -11.843 1.00 0.00 C ATOM 0 H ILE A 126 0.885 4.470 -9.115 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.095 5.894 -11.383 1.00 0.00 H new ATOM 0 HB ILE A 126 1.263 4.425 -12.662 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.054 2.503 -10.321 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.351 2.303 -11.914 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.395 4.331 -11.428 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.559 5.882 -11.178 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.524 4.637 -9.907 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.358 0.927 -11.663 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.607 2.174 -12.909 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.321 2.376 -11.291 1.00 0.00 H new ATOM 489 N HIS A 127 -1.536 3.084 -10.491 1.00 0.00 N ATOM 490 CA HIS A 127 -2.691 2.224 -10.718 1.00 0.00 C ATOM 491 C HIS A 127 -3.990 2.973 -10.437 1.00 0.00 C ATOM 492 O HIS A 127 -4.889 3.018 -11.279 1.00 0.00 O ATOM 493 CB HIS A 127 -2.607 0.978 -9.836 1.00 0.00 C ATOM 494 CG HIS A 127 -1.519 0.031 -10.239 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.620 -0.815 -11.324 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.300 -0.200 -9.697 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.512 -1.526 -11.430 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.306 -1.171 -10.455 1.00 0.00 N ATOM 0 H HIS A 127 -1.007 2.866 -9.646 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.686 1.920 -11.765 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.446 1.285 -8.803 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.563 0.455 -9.868 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.118 0.289 -8.829 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.309 -2.271 -12.185 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.236 -1.556 -10.292 1.00 0.00 H new ATOM 506 N THR A 128 -4.084 3.561 -9.248 1.00 0.00 N ATOM 507 CA THR A 128 -5.273 4.306 -8.856 1.00 0.00 C ATOM 508 C THR A 128 -5.892 5.023 -10.050 1.00 0.00 C ATOM 509 O THR A 128 -5.295 5.939 -10.615 1.00 0.00 O ATOM 510 CB THR A 128 -4.951 5.341 -7.761 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.023 6.310 -8.261 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.370 4.663 -6.529 1.00 0.00 C ATOM 0 H THR A 128 -3.350 3.535 -8.540 1.00 0.00 H new ATOM 0 HA THR A 128 -5.985 3.580 -8.463 1.00 0.00 H new ATOM 0 HB THR A 128 -5.879 5.839 -7.478 1.00 0.00 H new ATOM 0 HG1 THR A 128 -4.201 6.474 -9.211 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.151 5.414 -5.770 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.091 3.947 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.452 4.142 -6.800 1.00 0.00 H new