USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 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 103 LYS NZ :NH3+ -161:sc= 1.3 (180deg=-0.103) USER MOD Set 1.2: A 113 SER OG : rot -150:sc= 1.04 USER MOD Set 2.1: A 107 CYS SG : rot 100:sc= -1.82 USER MOD Set 2.2: A 110 CYS SG : rot -52:sc= 0.126 USER MOD Set 2.3: A 123 HIS : no HD1:sc= -3.11 K(o=-4.6,f=-7) USER MOD Set 2.4: A 127 HIS : no HD1:sc= 0.208 K(o=-4.6,f=-7.7) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.15) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 LYS NZ :NH3+ -120:sc= 0 (180deg=-1.13) USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -1.53 K(o=-1.5,f=-0.34) USER MOD Single : A 128 THR OG1 : rot -46:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.827 -9.062 -1.617 1.00 0.00 N ATOM 105 CA LYS A 103 10.930 -7.691 -1.131 1.00 0.00 C ATOM 106 C LYS A 103 9.896 -7.421 -0.042 1.00 0.00 C ATOM 107 O LYS A 103 8.806 -7.991 -0.032 1.00 0.00 O ATOM 108 CB LYS A 103 10.740 -6.704 -2.285 1.00 0.00 C ATOM 109 CG LYS A 103 12.032 -6.353 -3.003 1.00 0.00 C ATOM 110 CD LYS A 103 12.347 -7.352 -4.103 1.00 0.00 C ATOM 111 CE LYS A 103 13.589 -6.948 -4.884 1.00 0.00 C ATOM 112 NZ LYS A 103 13.353 -5.732 -5.710 1.00 0.00 N ATOM 0 HA LYS A 103 11.924 -7.556 -0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.038 -7.128 -3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.288 -5.790 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.952 -5.353 -3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.853 -6.329 -2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.495 -8.340 -3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.498 -7.427 -4.782 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.410 -6.763 -4.191 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.896 -7.771 -5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.078 -5.671 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 12.412 -5.788 -6.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.404 -4.887 -5.106 1.00 0.00 H new ATOM 126 N PRO A 104 10.245 -6.529 0.897 1.00 0.00 N ATOM 127 CA PRO A 104 9.360 -6.161 2.007 1.00 0.00 C ATOM 128 C PRO A 104 8.155 -5.349 1.543 1.00 0.00 C ATOM 129 O PRO A 104 7.249 -5.063 2.326 1.00 0.00 O ATOM 130 CB PRO A 104 10.259 -5.315 2.912 1.00 0.00 C ATOM 131 CG PRO A 104 11.300 -4.761 2.001 1.00 0.00 C ATOM 132 CD PRO A 104 11.529 -5.810 0.948 1.00 0.00 C ATOM 0 HA PRO A 104 8.939 -7.037 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.695 -4.519 3.398 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.705 -5.918 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.968 -3.824 1.553 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.220 -4.546 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.779 -5.365 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.351 -6.474 1.215 1.00 0.00 H new ATOM 140 N PHE A 105 8.152 -4.981 0.266 1.00 0.00 N ATOM 141 CA PHE A 105 7.058 -4.202 -0.301 1.00 0.00 C ATOM 142 C PHE A 105 6.841 -4.558 -1.769 1.00 0.00 C ATOM 143 O PHE A 105 7.624 -4.169 -2.635 1.00 0.00 O ATOM 144 CB PHE A 105 7.346 -2.705 -0.165 1.00 0.00 C ATOM 145 CG PHE A 105 7.833 -2.310 1.200 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.935 -2.057 2.224 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.189 -2.193 1.459 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.381 -1.693 3.481 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.641 -1.829 2.713 1.00 0.00 C ATOM 150 CZ PHE A 105 8.735 -1.580 3.726 1.00 0.00 C ATOM 0 H PHE A 105 8.894 -5.210 -0.395 1.00 0.00 H new ATOM 0 HA PHE A 105 6.149 -4.442 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.093 -2.418 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.439 -2.146 -0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.875 -2.145 2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.901 -2.389 0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.671 -1.497 4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.701 -1.739 2.901 1.00 0.00 H new ATOM 0 HZ PHE A 105 9.085 -1.297 4.708 1.00 0.00 H new ATOM 160 N GLU A 106 5.772 -5.300 -2.040 1.00 0.00 N ATOM 161 CA GLU A 106 5.452 -5.709 -3.403 1.00 0.00 C ATOM 162 C GLU A 106 4.070 -5.210 -3.811 1.00 0.00 C ATOM 163 O GLU A 106 3.127 -5.242 -3.020 1.00 0.00 O ATOM 164 CB GLU A 106 5.514 -7.233 -3.529 1.00 0.00 C ATOM 165 CG GLU A 106 5.715 -7.718 -4.954 1.00 0.00 C ATOM 166 CD GLU A 106 5.927 -9.218 -5.036 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.413 -9.939 -4.155 1.00 0.00 O ATOM 168 OE2 GLU A 106 6.606 -9.670 -5.981 1.00 0.00 O ATOM 0 H GLU A 106 5.113 -5.630 -1.335 1.00 0.00 H new ATOM 0 HA GLU A 106 6.190 -5.266 -4.071 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.328 -7.608 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.591 -7.659 -3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.846 -7.444 -5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.575 -7.209 -5.389 1.00 0.00 H new ATOM 175 N CYS A 107 3.956 -4.749 -5.052 1.00 0.00 N ATOM 176 CA CYS A 107 2.690 -4.241 -5.567 1.00 0.00 C ATOM 177 C CYS A 107 1.836 -5.376 -6.124 1.00 0.00 C ATOM 178 O CYS A 107 1.731 -5.551 -7.339 1.00 0.00 O ATOM 179 CB CYS A 107 2.941 -3.195 -6.655 1.00 0.00 C ATOM 180 SG CYS A 107 1.461 -2.245 -7.129 1.00 0.00 S ATOM 0 H CYS A 107 4.726 -4.717 -5.720 1.00 0.00 H new ATOM 0 HA CYS A 107 2.151 -3.775 -4.742 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.708 -2.503 -6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.338 -3.694 -7.539 1.00 0.00 H new ATOM 0 HG CYS A 107 1.479 -1.089 -6.535 1.00 0.00 H new ATOM 185 N THR A 108 1.226 -6.145 -5.228 1.00 0.00 N ATOM 186 CA THR A 108 0.381 -7.263 -5.629 1.00 0.00 C ATOM 187 C THR A 108 -0.369 -6.951 -6.918 1.00 0.00 C ATOM 188 O THR A 108 -0.513 -7.810 -7.789 1.00 0.00 O ATOM 189 CB THR A 108 -0.636 -7.621 -4.529 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.441 -8.729 -4.948 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.529 -6.431 -4.210 1.00 0.00 C ATOM 0 H THR A 108 1.301 -6.014 -4.219 1.00 0.00 H new ATOM 0 HA THR A 108 1.041 -8.115 -5.794 1.00 0.00 H new ATOM 0 HB THR A 108 -0.084 -7.893 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.084 -8.951 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.239 -6.708 -3.431 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.916 -5.599 -3.864 1.00 0.00 H new ATOM 0 HG23 THR A 108 -2.072 -6.133 -5.107 1.00 0.00 H new ATOM 199 N HIS A 109 -0.847 -5.716 -7.035 1.00 0.00 N ATOM 200 CA HIS A 109 -1.583 -5.289 -8.220 1.00 0.00 C ATOM 201 C HIS A 109 -0.920 -5.817 -9.489 1.00 0.00 C ATOM 202 O HIS A 109 -1.542 -6.534 -10.274 1.00 0.00 O ATOM 203 CB HIS A 109 -1.669 -3.764 -8.272 1.00 0.00 C ATOM 204 CG HIS A 109 -2.610 -3.182 -7.262 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.906 -3.625 -7.099 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.437 -2.189 -6.359 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.489 -2.928 -6.140 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.619 -2.050 -5.675 1.00 0.00 N ATOM 0 H HIS A 109 -0.738 -4.993 -6.324 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.591 -5.699 -8.159 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.675 -3.347 -8.113 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.986 -3.460 -9.270 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.536 -1.613 -6.205 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.505 -3.055 -5.795 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.797 -1.378 -4.929 1.00 0.00 H new ATOM 216 N CYS A 110 0.343 -5.456 -9.685 1.00 0.00 N ATOM 217 CA CYS A 110 1.090 -5.891 -10.859 1.00 0.00 C ATOM 218 C CYS A 110 2.246 -6.805 -10.461 1.00 0.00 C ATOM 219 O CYS A 110 2.492 -7.826 -11.101 1.00 0.00 O ATOM 220 CB CYS A 110 1.624 -4.680 -11.627 1.00 0.00 C ATOM 221 SG CYS A 110 2.700 -3.590 -10.641 1.00 0.00 S ATOM 0 H CYS A 110 0.871 -4.863 -9.045 1.00 0.00 H new ATOM 0 HA CYS A 110 0.412 -6.451 -11.503 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.179 -5.031 -12.497 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.781 -4.099 -12.000 1.00 0.00 H new ATOM 0 HG CYS A 110 2.097 -3.271 -9.534 1.00 0.00 H new ATOM 226 N GLY A 111 2.951 -6.429 -9.398 1.00 0.00 N ATOM 227 CA GLY A 111 4.071 -7.225 -8.933 1.00 0.00 C ATOM 228 C GLY A 111 5.341 -6.410 -8.787 1.00 0.00 C ATOM 229 O GLY A 111 6.437 -6.964 -8.694 1.00 0.00 O ATOM 0 H GLY A 111 2.766 -5.588 -8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.819 -7.675 -7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.246 -8.043 -9.632 1.00 0.00 H new ATOM 233 N LYS A 112 5.195 -5.090 -8.770 1.00 0.00 N ATOM 234 CA LYS A 112 6.339 -4.195 -8.635 1.00 0.00 C ATOM 235 C LYS A 112 6.866 -4.197 -7.204 1.00 0.00 C ATOM 236 O LYS A 112 6.171 -3.784 -6.276 1.00 0.00 O ATOM 237 CB LYS A 112 5.951 -2.773 -9.045 1.00 0.00 C ATOM 238 CG LYS A 112 7.137 -1.904 -9.426 1.00 0.00 C ATOM 239 CD LYS A 112 7.503 -2.070 -10.891 1.00 0.00 C ATOM 240 CE LYS A 112 8.485 -1.001 -11.345 1.00 0.00 C ATOM 241 NZ LYS A 112 9.166 -1.377 -12.615 1.00 0.00 N ATOM 0 H LYS A 112 4.296 -4.615 -8.848 1.00 0.00 H new ATOM 0 HA LYS A 112 7.129 -4.554 -9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.262 -2.822 -9.888 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.415 -2.300 -8.222 1.00 0.00 H new ATOM 0 HG2 LYS A 112 6.903 -0.859 -9.225 1.00 0.00 H new ATOM 0 HG3 LYS A 112 7.994 -2.164 -8.804 1.00 0.00 H new ATOM 0 HD2 LYS A 112 7.939 -3.056 -11.049 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.601 -2.019 -11.501 1.00 0.00 H new ATOM 0 HE2 LYS A 112 7.957 -0.057 -11.482 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.231 -0.839 -10.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.827 -0.623 -12.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.691 -2.264 -12.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.456 -1.507 -13.364 1.00 0.00 H new ATOM 255 N SER A 113 8.099 -4.664 -7.033 1.00 0.00 N ATOM 256 CA SER A 113 8.718 -4.721 -5.714 1.00 0.00 C ATOM 257 C SER A 113 9.483 -3.436 -5.416 1.00 0.00 C ATOM 258 O SER A 113 9.812 -2.671 -6.324 1.00 0.00 O ATOM 259 CB SER A 113 9.661 -5.922 -5.622 1.00 0.00 C ATOM 260 OG SER A 113 10.717 -5.815 -6.561 1.00 0.00 O ATOM 0 H SER A 113 8.688 -5.008 -7.791 1.00 0.00 H new ATOM 0 HA SER A 113 7.926 -4.831 -4.973 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.072 -5.989 -4.615 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.103 -6.841 -5.801 1.00 0.00 H new ATOM 0 HG SER A 113 11.005 -6.711 -6.833 1.00 0.00 H new ATOM 266 N PHE A 114 9.763 -3.204 -4.138 1.00 0.00 N ATOM 267 CA PHE A 114 10.489 -2.010 -3.719 1.00 0.00 C ATOM 268 C PHE A 114 11.281 -2.276 -2.442 1.00 0.00 C ATOM 269 O PHE A 114 11.083 -3.292 -1.776 1.00 0.00 O ATOM 270 CB PHE A 114 9.518 -0.849 -3.497 1.00 0.00 C ATOM 271 CG PHE A 114 8.803 -0.418 -4.746 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.662 -1.079 -5.170 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.273 0.648 -5.496 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.003 -0.685 -6.320 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.619 1.047 -6.647 1.00 0.00 C ATOM 276 CZ PHE A 114 7.481 0.380 -7.058 1.00 0.00 C ATOM 0 H PHE A 114 9.499 -3.827 -3.375 1.00 0.00 H new ATOM 0 HA PHE A 114 11.189 -1.743 -4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.781 -1.140 -2.748 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.067 0.001 -3.091 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.283 -1.911 -4.596 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.161 1.174 -5.178 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.115 -1.210 -6.641 1.00 0.00 H new ATOM 0 HE2 PHE A 114 8.997 1.878 -7.224 1.00 0.00 H new ATOM 0 HZ PHE A 114 6.966 0.691 -7.955 1.00 0.00 H new ATOM 286 N ARG A 115 12.180 -1.355 -2.108 1.00 0.00 N ATOM 287 CA ARG A 115 13.004 -1.490 -0.913 1.00 0.00 C ATOM 288 C ARG A 115 12.260 -0.985 0.320 1.00 0.00 C ATOM 289 O ARG A 115 12.280 -1.622 1.372 1.00 0.00 O ATOM 290 CB ARG A 115 14.315 -0.720 -1.082 1.00 0.00 C ATOM 291 CG ARG A 115 15.403 -1.517 -1.783 1.00 0.00 C ATOM 292 CD ARG A 115 16.790 -1.024 -1.398 1.00 0.00 C ATOM 293 NE ARG A 115 17.065 0.307 -1.932 1.00 0.00 N ATOM 294 CZ ARG A 115 18.291 0.780 -2.130 1.00 0.00 C ATOM 295 NH1 ARG A 115 19.348 0.034 -1.840 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.461 2.001 -2.620 1.00 0.00 N ATOM 0 H ARG A 115 12.356 -0.508 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 115 13.227 -2.548 -0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.121 0.191 -1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.676 -0.414 -0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.306 -2.572 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.275 -1.439 -2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.879 -1.004 -0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 115 17.539 -1.725 -1.767 1.00 0.00 H new ATOM 0 HE ARG A 115 16.273 0.906 -2.166 1.00 0.00 H new ATOM 0 HH11 ARG A 115 19.221 -0.906 -1.464 1.00 0.00 H new ATOM 0 HH12 ARG A 115 20.288 0.400 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 115 17.650 2.578 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.402 2.363 -2.772 1.00 0.00 H new ATOM 310 N ALA A 116 11.606 0.164 0.181 1.00 0.00 N ATOM 311 CA ALA A 116 10.855 0.753 1.282 1.00 0.00 C ATOM 312 C ALA A 116 9.382 0.907 0.922 1.00 0.00 C ATOM 313 O ALA A 116 9.016 0.907 -0.254 1.00 0.00 O ATOM 314 CB ALA A 116 11.450 2.100 1.665 1.00 0.00 C ATOM 0 H ALA A 116 11.581 0.705 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 116 10.924 0.081 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.879 2.529 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.487 1.965 1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.411 2.772 0.808 1.00 0.00 H new ATOM 320 N LYS A 117 8.539 1.037 1.941 1.00 0.00 N ATOM 321 CA LYS A 117 7.104 1.192 1.732 1.00 0.00 C ATOM 322 C LYS A 117 6.812 2.380 0.821 1.00 0.00 C ATOM 323 O LYS A 117 6.238 2.222 -0.256 1.00 0.00 O ATOM 324 CB LYS A 117 6.390 1.376 3.073 1.00 0.00 C ATOM 325 CG LYS A 117 4.891 1.582 2.941 1.00 0.00 C ATOM 326 CD LYS A 117 4.141 0.261 2.990 1.00 0.00 C ATOM 327 CE LYS A 117 3.958 -0.328 1.600 1.00 0.00 C ATOM 328 NZ LYS A 117 2.689 0.128 0.967 1.00 0.00 N ATOM 0 H LYS A 117 8.825 1.038 2.920 1.00 0.00 H new ATOM 0 HA LYS A 117 6.732 0.288 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.574 0.501 3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.822 2.233 3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.540 2.231 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.674 2.090 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.686 -0.445 3.617 1.00 0.00 H new ATOM 0 HD3 LYS A 117 3.166 0.412 3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 117 4.801 -0.042 0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 117 3.962 -1.416 1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 2.091 -0.696 0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.185 0.764 1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.904 0.635 0.085 1.00 0.00 H new ATOM 342 N GLY A 118 7.212 3.569 1.260 1.00 0.00 N ATOM 343 CA GLY A 118 6.986 4.766 0.471 1.00 0.00 C ATOM 344 C GLY A 118 7.203 4.533 -1.011 1.00 0.00 C ATOM 345 O GLY A 118 6.257 4.569 -1.797 1.00 0.00 O ATOM 0 H GLY A 118 7.689 3.725 2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 118 5.968 5.119 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.656 5.555 0.813 1.00 0.00 H new ATOM 349 N ASN A 119 8.453 4.294 -1.394 1.00 0.00 N ATOM 350 CA ASN A 119 8.792 4.057 -2.793 1.00 0.00 C ATOM 351 C ASN A 119 7.670 3.308 -3.505 1.00 0.00 C ATOM 352 O ASN A 119 7.267 3.675 -4.610 1.00 0.00 O ATOM 353 CB ASN A 119 10.096 3.262 -2.895 1.00 0.00 C ATOM 354 CG ASN A 119 11.321 4.155 -2.869 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.586 4.835 -1.878 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.075 4.157 -3.962 1.00 0.00 N ATOM 0 H ASN A 119 9.248 4.259 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 119 8.924 5.024 -3.278 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.150 2.551 -2.070 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.093 2.681 -3.817 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.912 4.738 -4.003 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.817 3.577 -4.761 1.00 0.00 H new ATOM 363 N LEU A 120 7.168 2.258 -2.865 1.00 0.00 N ATOM 364 CA LEU A 120 6.090 1.457 -3.436 1.00 0.00 C ATOM 365 C LEU A 120 4.783 2.243 -3.464 1.00 0.00 C ATOM 366 O LEU A 120 4.103 2.300 -4.488 1.00 0.00 O ATOM 367 CB LEU A 120 5.906 0.168 -2.634 1.00 0.00 C ATOM 368 CG LEU A 120 4.599 -0.589 -2.871 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.468 -0.985 -4.333 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.524 -1.817 -1.975 1.00 0.00 C ATOM 0 H LEU A 120 7.490 1.941 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 120 6.362 1.204 -4.461 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.736 -0.500 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 120 5.975 0.411 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 120 3.769 0.071 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.532 -1.523 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.475 -0.090 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.303 -1.627 -4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.587 -2.344 -2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.361 -2.479 -2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.570 -1.509 -0.931 1.00 0.00 H new ATOM 382 N VAL A 121 4.440 2.851 -2.333 1.00 0.00 N ATOM 383 CA VAL A 121 3.216 3.637 -2.228 1.00 0.00 C ATOM 384 C VAL A 121 3.067 4.581 -3.416 1.00 0.00 C ATOM 385 O VAL A 121 1.997 4.675 -4.018 1.00 0.00 O ATOM 386 CB VAL A 121 3.187 4.459 -0.926 1.00 0.00 C ATOM 387 CG1 VAL A 121 1.916 5.290 -0.848 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.311 3.544 0.283 1.00 0.00 C ATOM 0 H VAL A 121 4.992 2.814 -1.476 1.00 0.00 H new ATOM 0 HA VAL A 121 2.385 2.931 -2.221 1.00 0.00 H new ATOM 0 HB VAL A 121 4.038 5.140 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 121 1.913 5.864 0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 121 1.874 5.972 -1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.048 4.631 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.289 4.141 1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.481 2.838 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.252 2.997 0.230 1.00 0.00 H new ATOM 398 N THR A 122 4.148 5.280 -3.750 1.00 0.00 N ATOM 399 CA THR A 122 4.137 6.218 -4.865 1.00 0.00 C ATOM 400 C THR A 122 3.850 5.504 -6.181 1.00 0.00 C ATOM 401 O THR A 122 3.217 6.063 -7.077 1.00 0.00 O ATOM 402 CB THR A 122 5.478 6.967 -4.982 1.00 0.00 C ATOM 403 OG1 THR A 122 5.557 7.988 -3.981 1.00 0.00 O ATOM 404 CG2 THR A 122 5.633 7.588 -6.362 1.00 0.00 C ATOM 0 H THR A 122 5.042 5.214 -3.264 1.00 0.00 H new ATOM 0 HA THR A 122 3.343 6.938 -4.665 1.00 0.00 H new ATOM 0 HB THR A 122 6.285 6.249 -4.833 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.413 8.459 -4.061 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.587 8.111 -6.420 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.602 6.805 -7.119 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.821 8.294 -6.537 1.00 0.00 H new ATOM 412 N HIS A 123 4.319 4.265 -6.291 1.00 0.00 N ATOM 413 CA HIS A 123 4.112 3.474 -7.499 1.00 0.00 C ATOM 414 C HIS A 123 2.640 3.104 -7.660 1.00 0.00 C ATOM 415 O HIS A 123 2.066 3.262 -8.737 1.00 0.00 O ATOM 416 CB HIS A 123 4.966 2.207 -7.457 1.00 0.00 C ATOM 417 CG HIS A 123 4.452 1.108 -8.336 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.797 0.984 -9.665 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.615 0.079 -8.068 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.193 -0.073 -10.177 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.470 -0.641 -9.229 1.00 0.00 N ATOM 0 H HIS A 123 4.845 3.787 -5.559 1.00 0.00 H new ATOM 0 HA HIS A 123 4.413 4.078 -8.355 1.00 0.00 H new ATOM 0 HB2 HIS A 123 5.984 2.455 -7.757 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.016 1.846 -6.430 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.148 -0.136 -7.118 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.276 -0.415 -11.198 1.00 0.00 H new ATOM 0 HE2 HIS A 123 2.897 -1.478 -9.341 1.00 0.00 H new ATOM 429 N GLN A 124 2.038 2.612 -6.583 1.00 0.00 N ATOM 430 CA GLN A 124 0.634 2.219 -6.606 1.00 0.00 C ATOM 431 C GLN A 124 -0.234 3.332 -7.183 1.00 0.00 C ATOM 432 O GLN A 124 -1.236 3.070 -7.849 1.00 0.00 O ATOM 433 CB GLN A 124 0.158 1.864 -5.196 1.00 0.00 C ATOM 434 CG GLN A 124 1.213 1.163 -4.356 1.00 0.00 C ATOM 435 CD GLN A 124 0.617 0.393 -3.194 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.468 0.717 -2.711 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.324 -0.635 -2.739 1.00 0.00 N ATOM 0 H GLN A 124 2.500 2.476 -5.684 1.00 0.00 H new ATOM 0 HA GLN A 124 0.540 1.341 -7.245 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.153 2.776 -4.686 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.721 1.224 -5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.779 0.479 -4.988 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.918 1.902 -3.974 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.219 -0.869 -3.169 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.972 -1.191 -1.960 1.00 0.00 H new ATOM 446 N ARG A 125 0.158 4.575 -6.924 1.00 0.00 N ATOM 447 CA ARG A 125 -0.586 5.729 -7.417 1.00 0.00 C ATOM 448 C ARG A 125 -0.844 5.609 -8.916 1.00 0.00 C ATOM 449 O ARG A 125 -1.801 6.182 -9.438 1.00 0.00 O ATOM 450 CB ARG A 125 0.180 7.020 -7.122 1.00 0.00 C ATOM 451 CG ARG A 125 0.537 7.195 -5.655 1.00 0.00 C ATOM 452 CD ARG A 125 1.397 8.429 -5.434 1.00 0.00 C ATOM 453 NE ARG A 125 0.604 9.655 -5.431 1.00 0.00 N ATOM 454 CZ ARG A 125 1.100 10.853 -5.721 1.00 0.00 C ATOM 455 NH1 ARG A 125 2.381 10.984 -6.036 1.00 0.00 N ATOM 456 NH2 ARG A 125 0.314 11.922 -5.696 1.00 0.00 N ATOM 0 H ARG A 125 0.986 4.809 -6.376 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.546 5.758 -6.902 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.095 7.033 -7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.420 7.871 -7.445 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.376 7.276 -5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.069 6.312 -5.301 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.926 8.337 -4.485 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.154 8.489 -6.216 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.386 9.588 -5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 125 2.988 10.164 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 125 2.760 11.905 -6.258 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.672 11.824 -5.454 1.00 0.00 H new ATOM 0 HH22 ARG A 125 0.696 12.841 -5.919 1.00 0.00 H new ATOM 470 N ILE A 126 0.015 4.863 -9.601 1.00 0.00 N ATOM 471 CA ILE A 126 -0.120 4.668 -11.039 1.00 0.00 C ATOM 472 C ILE A 126 -1.349 3.825 -11.366 1.00 0.00 C ATOM 473 O ILE A 126 -1.977 4.003 -12.411 1.00 0.00 O ATOM 474 CB ILE A 126 1.127 3.990 -11.636 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.082 2.481 -11.388 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.392 4.592 -11.043 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.357 1.766 -11.778 1.00 0.00 C ATOM 0 H ILE A 126 0.812 4.383 -9.183 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.232 5.658 -11.482 1.00 0.00 H new ATOM 0 HB ILE A 126 1.136 4.162 -12.712 1.00 0.00 H new ATOM 0 HG12 ILE A 126 0.882 2.300 -10.332 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.250 2.054 -11.947 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.265 4.102 -11.475 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.427 5.658 -11.266 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.392 4.447 -9.963 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.253 0.700 -11.575 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.548 1.916 -12.841 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.190 2.166 -11.200 1.00 0.00 H new ATOM 489 N HIS A 127 -1.687 2.908 -10.466 1.00 0.00 N ATOM 490 CA HIS A 127 -2.843 2.039 -10.657 1.00 0.00 C ATOM 491 C HIS A 127 -4.140 2.786 -10.360 1.00 0.00 C ATOM 492 O HIS A 127 -5.075 2.770 -11.161 1.00 0.00 O ATOM 493 CB HIS A 127 -2.734 0.805 -9.760 1.00 0.00 C ATOM 494 CG HIS A 127 -1.659 -0.149 -10.182 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.800 -1.021 -11.241 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.420 -0.364 -9.682 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.695 -1.732 -11.373 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.159 -1.352 -10.439 1.00 0.00 N ATOM 0 H HIS A 127 -1.177 2.747 -9.597 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.859 1.721 -11.699 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.542 1.126 -8.736 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.691 0.283 -9.756 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.030 0.147 -8.843 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.519 -2.494 -12.118 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.096 -1.731 -10.303 1.00 0.00 H new ATOM 506 N THR A 128 -4.189 3.439 -9.203 1.00 0.00 N ATOM 507 CA THR A 128 -5.371 4.189 -8.799 1.00 0.00 C ATOM 508 C THR A 128 -6.025 4.871 -9.996 1.00 0.00 C ATOM 509 O THR A 128 -7.235 4.770 -10.195 1.00 0.00 O ATOM 510 CB THR A 128 -5.026 5.255 -7.742 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.111 6.211 -8.290 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.415 4.612 -6.505 1.00 0.00 C ATOM 0 H THR A 128 -3.423 3.463 -8.529 1.00 0.00 H new ATOM 0 HA THR A 128 -6.068 3.471 -8.367 1.00 0.00 H new ATOM 0 HB THR A 128 -5.948 5.760 -7.453 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.392 5.742 -8.763 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.179 5.384 -5.772 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.125 3.907 -6.073 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.502 4.084 -6.782 1.00 0.00 H new