USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 211 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 198 CYS SG : rot 177:sc= 0.388 USER MOD Set 1.2: A 201 CYS SG : rot -100:sc= -0.209 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.356 K(o=-1.8,f=-9.6) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -2.38 K(o=-1.8,f=-4.6) USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 196 TYR OH : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 203 LYS NZ :NH3+ -161:sc= -0.0762 (180deg=-0.488) USER MOD Single : A 206 SER OG : rot 180:sc= 0 USER MOD Single : A 207 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.99) USER MOD Single : A 208 LYS NZ :NH3+ -166:sc=-0.00855 (180deg=-0.193) USER MOD Single : A 210 SER OG : rot 180:sc= -0.487 USER MOD Single : A 219 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.179 6.727 -1.949 1.00 0.00 N ATOM 89 CA LYS A 194 -4.992 5.528 -2.114 1.00 0.00 C ATOM 90 C LYS A 194 -5.454 4.993 -0.763 1.00 0.00 C ATOM 91 O LYS A 194 -4.815 5.205 0.267 1.00 0.00 O ATOM 92 CB LYS A 194 -4.200 4.449 -2.858 1.00 0.00 C ATOM 93 CG LYS A 194 -3.437 4.976 -4.061 1.00 0.00 C ATOM 94 CD LYS A 194 -4.379 5.496 -5.135 1.00 0.00 C ATOM 95 CE LYS A 194 -4.487 7.012 -5.095 1.00 0.00 C ATOM 96 NZ LYS A 194 -4.086 7.631 -6.388 1.00 0.00 N ATOM 0 HA LYS A 194 -5.872 5.794 -2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.496 3.985 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.886 3.668 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -2.766 5.775 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -2.815 4.182 -4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -4.023 5.181 -6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -5.367 5.056 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -5.512 7.297 -4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -3.856 7.400 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -4.174 8.665 -6.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -3.100 7.380 -6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -4.704 7.281 -7.147 1.00 0.00 H new ATOM 110 N PRO A 195 -6.591 4.281 -0.765 1.00 0.00 N ATOM 111 CA PRO A 195 -7.163 3.700 0.453 1.00 0.00 C ATOM 112 C PRO A 195 -6.326 2.545 0.992 1.00 0.00 C ATOM 113 O PRO A 195 -6.483 2.136 2.143 1.00 0.00 O ATOM 114 CB PRO A 195 -8.535 3.198 -0.004 1.00 0.00 C ATOM 115 CG PRO A 195 -8.382 2.956 -1.466 1.00 0.00 C ATOM 116 CD PRO A 195 -7.406 3.989 -1.956 1.00 0.00 C ATOM 0 HA PRO A 195 -7.208 4.423 1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.818 2.285 0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.313 3.935 0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -8.013 1.948 -1.658 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.339 3.049 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.797 3.609 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.915 4.880 -2.323 1.00 0.00 H new ATOM 124 N TYR A 196 -5.436 2.024 0.155 1.00 0.00 N ATOM 125 CA TYR A 196 -4.576 0.914 0.547 1.00 0.00 C ATOM 126 C TYR A 196 -3.221 1.421 1.034 1.00 0.00 C ATOM 127 O TYR A 196 -2.342 1.742 0.234 1.00 0.00 O ATOM 128 CB TYR A 196 -4.381 -0.048 -0.626 1.00 0.00 C ATOM 129 CG TYR A 196 -5.655 -0.340 -1.387 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.547 -1.307 -0.940 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.965 0.349 -2.552 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.712 -1.578 -1.632 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.128 0.085 -3.250 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.998 -0.879 -2.786 1.00 0.00 C ATOM 135 OH TYR A 196 -9.157 -1.145 -3.479 1.00 0.00 O ATOM 0 H TYR A 196 -5.291 2.353 -0.800 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.062 0.383 1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.646 0.373 -1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.968 -0.985 -0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.326 -1.856 -0.037 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.286 1.104 -2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.395 -2.333 -1.271 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.354 0.631 -4.154 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.207 -0.565 -4.267 1.00 0.00 H new ATOM 145 N ARG A 197 -3.061 1.489 2.352 1.00 0.00 N ATOM 146 CA ARG A 197 -1.815 1.957 2.946 1.00 0.00 C ATOM 147 C ARG A 197 -1.387 1.049 4.096 1.00 0.00 C ATOM 148 O ARG A 197 -2.034 1.007 5.143 1.00 0.00 O ATOM 149 CB ARG A 197 -1.972 3.393 3.449 1.00 0.00 C ATOM 150 CG ARG A 197 -0.789 3.886 4.265 1.00 0.00 C ATOM 151 CD ARG A 197 -1.183 4.161 5.708 1.00 0.00 C ATOM 152 NE ARG A 197 -0.128 4.856 6.440 1.00 0.00 N ATOM 153 CZ ARG A 197 -0.331 5.506 7.581 1.00 0.00 C ATOM 154 NH1 ARG A 197 -1.543 5.550 8.116 1.00 0.00 N ATOM 155 NH2 ARG A 197 0.680 6.114 8.188 1.00 0.00 N ATOM 0 H ARG A 197 -3.778 1.226 3.028 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.043 1.931 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.114 4.055 2.594 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.874 3.459 4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 197 0.007 3.142 4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 197 -0.390 4.796 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 197 -2.093 4.761 5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -1.411 3.219 6.207 1.00 0.00 H new ATOM 0 HE ARG A 197 0.816 4.842 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 197 -2.323 5.084 7.652 1.00 0.00 H new ATOM 0 HH12 ARG A 197 -1.696 6.050 8.992 1.00 0.00 H new ATOM 0 HH21 ARG A 197 1.614 6.083 7.779 1.00 0.00 H new ATOM 0 HH22 ARG A 197 0.523 6.613 9.064 1.00 0.00 H new ATOM 169 N CYS A 198 -0.293 0.323 3.893 1.00 0.00 N ATOM 170 CA CYS A 198 0.222 -0.586 4.910 1.00 0.00 C ATOM 171 C CYS A 198 0.730 0.188 6.124 1.00 0.00 C ATOM 172 O CYS A 198 1.488 1.149 5.988 1.00 0.00 O ATOM 173 CB CYS A 198 1.348 -1.446 4.333 1.00 0.00 C ATOM 174 SG CYS A 198 1.744 -2.919 5.330 1.00 0.00 S ATOM 0 H CYS A 198 0.254 0.346 3.033 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.594 -1.234 5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.069 -1.764 3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.245 -0.834 4.236 1.00 0.00 H new ATOM 0 HG CYS A 198 2.666 -3.613 4.731 1.00 0.00 H new ATOM 179 N ASP A 199 0.307 -0.237 7.309 1.00 0.00 N ATOM 180 CA ASP A 199 0.719 0.414 8.547 1.00 0.00 C ATOM 181 C ASP A 199 1.960 -0.257 9.127 1.00 0.00 C ATOM 182 O ASP A 199 2.604 0.282 10.026 1.00 0.00 O ATOM 183 CB ASP A 199 -0.419 0.380 9.569 1.00 0.00 C ATOM 184 CG ASP A 199 -0.984 -1.013 9.760 1.00 0.00 C ATOM 185 OD1 ASP A 199 -0.403 -1.785 10.551 1.00 0.00 O ATOM 186 OD2 ASP A 199 -2.007 -1.332 9.119 1.00 0.00 O ATOM 0 H ASP A 199 -0.321 -1.030 7.439 1.00 0.00 H new ATOM 0 HA ASP A 199 0.962 1.452 8.319 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -0.056 0.756 10.525 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -1.215 1.050 9.245 1.00 0.00 H new ATOM 191 N GLN A 200 2.288 -1.434 8.606 1.00 0.00 N ATOM 192 CA GLN A 200 3.451 -2.179 9.073 1.00 0.00 C ATOM 193 C GLN A 200 4.744 -1.517 8.609 1.00 0.00 C ATOM 194 O GLN A 200 5.741 -1.503 9.331 1.00 0.00 O ATOM 195 CB GLN A 200 3.395 -3.623 8.571 1.00 0.00 C ATOM 196 CG GLN A 200 2.183 -4.393 9.070 1.00 0.00 C ATOM 197 CD GLN A 200 2.428 -5.066 10.406 1.00 0.00 C ATOM 198 OE1 GLN A 200 2.720 -6.261 10.468 1.00 0.00 O ATOM 199 NE2 GLN A 200 2.311 -4.302 11.485 1.00 0.00 N ATOM 0 H GLN A 200 1.765 -1.893 7.860 1.00 0.00 H new ATOM 0 HA GLN A 200 3.435 -2.180 10.163 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.390 -3.620 7.481 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.300 -4.143 8.884 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.337 -3.712 9.160 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.908 -5.147 8.333 1.00 0.00 H new ATOM 0 HE21 GLN A 200 2.067 -3.316 11.388 1.00 0.00 H new ATOM 0 HE22 GLN A 200 2.465 -4.701 12.411 1.00 0.00 H new ATOM 208 N CYS A 201 4.721 -0.969 7.399 1.00 0.00 N ATOM 209 CA CYS A 201 5.891 -0.305 6.836 1.00 0.00 C ATOM 210 C CYS A 201 5.587 1.156 6.520 1.00 0.00 C ATOM 211 O CYS A 201 6.460 2.018 6.618 1.00 0.00 O ATOM 212 CB CYS A 201 6.353 -1.028 5.569 1.00 0.00 C ATOM 213 SG CYS A 201 5.094 -1.101 4.254 1.00 0.00 S ATOM 0 H CYS A 201 3.904 -0.972 6.789 1.00 0.00 H new ATOM 0 HA CYS A 201 6.690 -0.339 7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.240 -0.527 5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.649 -2.044 5.831 1.00 0.00 H new ATOM 0 HG CYS A 201 4.518 -2.266 4.269 1.00 0.00 H new ATOM 218 N GLY A 202 4.342 1.428 6.140 1.00 0.00 N ATOM 219 CA GLY A 202 3.946 2.786 5.815 1.00 0.00 C ATOM 220 C GLY A 202 4.045 3.079 4.331 1.00 0.00 C ATOM 221 O GLY A 202 4.648 4.074 3.926 1.00 0.00 O ATOM 0 H GLY A 202 3.601 0.733 6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.921 2.952 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.576 3.486 6.363 1.00 0.00 H new ATOM 225 N LYS A 203 3.455 2.211 3.517 1.00 0.00 N ATOM 226 CA LYS A 203 3.479 2.381 2.069 1.00 0.00 C ATOM 227 C LYS A 203 2.077 2.645 1.528 1.00 0.00 C ATOM 228 O LYS A 203 1.110 2.704 2.287 1.00 0.00 O ATOM 229 CB LYS A 203 4.070 1.139 1.399 1.00 0.00 C ATOM 230 CG LYS A 203 5.513 1.314 0.957 1.00 0.00 C ATOM 231 CD LYS A 203 5.905 0.283 -0.088 1.00 0.00 C ATOM 232 CE LYS A 203 7.311 0.530 -0.614 1.00 0.00 C ATOM 233 NZ LYS A 203 7.451 1.889 -1.205 1.00 0.00 N ATOM 0 H LYS A 203 2.954 1.382 3.836 1.00 0.00 H new ATOM 0 HA LYS A 203 4.106 3.243 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 203 4.010 0.300 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.462 0.880 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 203 5.651 2.316 0.551 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.172 1.227 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 203 5.847 -0.716 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 203 5.195 0.313 -0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 203 8.029 0.411 0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 203 7.554 -0.220 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 8.285 1.913 -1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 6.601 2.116 -1.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 7.565 2.588 -0.444 1.00 0.00 H new ATOM 247 N ALA A 204 1.975 2.801 0.212 1.00 0.00 N ATOM 248 CA ALA A 204 0.691 3.054 -0.430 1.00 0.00 C ATOM 249 C ALA A 204 0.559 2.260 -1.725 1.00 0.00 C ATOM 250 O ALA A 204 1.504 2.169 -2.508 1.00 0.00 O ATOM 251 CB ALA A 204 0.521 4.541 -0.701 1.00 0.00 C ATOM 0 H ALA A 204 2.766 2.757 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.097 2.727 0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.442 4.716 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.562 5.089 0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.321 4.885 -1.357 1.00 0.00 H new ATOM 257 N PHE A 205 -0.620 1.686 -1.944 1.00 0.00 N ATOM 258 CA PHE A 205 -0.875 0.898 -3.144 1.00 0.00 C ATOM 259 C PHE A 205 -2.139 1.378 -3.851 1.00 0.00 C ATOM 260 O PHE A 205 -3.105 1.789 -3.207 1.00 0.00 O ATOM 261 CB PHE A 205 -1.008 -0.584 -2.787 1.00 0.00 C ATOM 262 CG PHE A 205 0.084 -1.084 -1.885 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.011 -0.934 -0.511 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.207 -1.702 -2.412 1.00 0.00 C ATOM 265 CE1 PHE A 205 0.991 -1.393 0.322 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.213 -2.163 -1.583 1.00 0.00 C ATOM 267 CZ PHE A 205 2.105 -2.008 -0.215 1.00 0.00 C ATOM 0 H PHE A 205 -1.413 1.752 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.030 1.027 -3.820 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.971 -0.748 -2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -1.008 -1.172 -3.705 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.879 -0.452 -0.086 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.297 -1.825 -3.481 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.903 -1.271 1.392 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.083 -2.644 -2.005 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.890 -2.367 0.434 1.00 0.00 H new ATOM 277 N SER A 206 -2.125 1.323 -5.179 1.00 0.00 N ATOM 278 CA SER A 206 -3.268 1.756 -5.974 1.00 0.00 C ATOM 279 C SER A 206 -4.385 0.717 -5.930 1.00 0.00 C ATOM 280 O SER A 206 -5.565 1.057 -6.008 1.00 0.00 O ATOM 281 CB SER A 206 -2.843 2.003 -7.423 1.00 0.00 C ATOM 282 OG SER A 206 -3.971 2.101 -8.275 1.00 0.00 O ATOM 0 H SER A 206 -1.335 0.983 -5.727 1.00 0.00 H new ATOM 0 HA SER A 206 -3.644 2.687 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 206 -2.258 2.921 -7.482 1.00 0.00 H new ATOM 0 HB3 SER A 206 -2.198 1.191 -7.760 1.00 0.00 H new ATOM 0 HG SER A 206 -3.673 2.260 -9.195 1.00 0.00 H new ATOM 288 N GLN A 207 -4.002 -0.549 -5.805 1.00 0.00 N ATOM 289 CA GLN A 207 -4.970 -1.638 -5.751 1.00 0.00 C ATOM 290 C GLN A 207 -4.800 -2.456 -4.475 1.00 0.00 C ATOM 291 O GLN A 207 -3.782 -2.353 -3.790 1.00 0.00 O ATOM 292 CB GLN A 207 -4.821 -2.543 -6.975 1.00 0.00 C ATOM 293 CG GLN A 207 -4.705 -1.781 -8.285 1.00 0.00 C ATOM 294 CD GLN A 207 -5.662 -2.291 -9.344 1.00 0.00 C ATOM 295 OE1 GLN A 207 -6.051 -3.460 -9.335 1.00 0.00 O ATOM 296 NE2 GLN A 207 -6.047 -1.416 -10.266 1.00 0.00 N ATOM 0 H GLN A 207 -3.028 -0.846 -5.739 1.00 0.00 H new ATOM 0 HA GLN A 207 -5.969 -1.202 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.937 -3.168 -6.849 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.680 -3.212 -7.028 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -4.899 -0.724 -8.104 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -3.683 -1.858 -8.657 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -5.700 -0.457 -10.236 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -6.690 -1.703 -11.004 1.00 0.00 H new ATOM 305 N LYS A 208 -5.803 -3.268 -4.161 1.00 0.00 N ATOM 306 CA LYS A 208 -5.766 -4.105 -2.968 1.00 0.00 C ATOM 307 C LYS A 208 -4.853 -5.309 -3.177 1.00 0.00 C ATOM 308 O LYS A 208 -3.954 -5.565 -2.377 1.00 0.00 O ATOM 309 CB LYS A 208 -7.176 -4.577 -2.606 1.00 0.00 C ATOM 310 CG LYS A 208 -7.376 -4.811 -1.118 1.00 0.00 C ATOM 311 CD LYS A 208 -6.454 -5.901 -0.597 1.00 0.00 C ATOM 312 CE LYS A 208 -6.806 -6.293 0.830 1.00 0.00 C ATOM 313 NZ LYS A 208 -6.898 -5.107 1.725 1.00 0.00 N ATOM 0 H LYS A 208 -6.653 -3.364 -4.717 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.369 -3.507 -2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.898 -3.835 -2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.390 -5.501 -3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -7.189 -3.885 -0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.413 -5.089 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -6.522 -6.776 -1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -5.421 -5.555 -0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -7.756 -6.827 0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -6.052 -6.980 1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -6.902 -5.420 2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -6.081 -4.485 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -7.775 -4.586 1.522 1.00 0.00 H new ATOM 327 N GLY A 209 -5.090 -6.046 -4.258 1.00 0.00 N ATOM 328 CA GLY A 209 -4.280 -7.213 -4.553 1.00 0.00 C ATOM 329 C GLY A 209 -2.795 -6.929 -4.451 1.00 0.00 C ATOM 330 O GLY A 209 -2.045 -7.713 -3.869 1.00 0.00 O ATOM 0 H GLY A 209 -5.829 -5.855 -4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.541 -8.016 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.511 -7.567 -5.558 1.00 0.00 H new ATOM 334 N SER A 210 -2.368 -5.806 -5.019 1.00 0.00 N ATOM 335 CA SER A 210 -0.961 -5.423 -4.994 1.00 0.00 C ATOM 336 C SER A 210 -0.411 -5.468 -3.571 1.00 0.00 C ATOM 337 O SER A 210 0.723 -5.890 -3.345 1.00 0.00 O ATOM 338 CB SER A 210 -0.782 -4.021 -5.578 1.00 0.00 C ATOM 339 OG SER A 210 -1.712 -3.780 -6.620 1.00 0.00 O ATOM 0 H SER A 210 -2.976 -5.145 -5.502 1.00 0.00 H new ATOM 0 HA SER A 210 -0.405 -6.136 -5.603 1.00 0.00 H new ATOM 0 HB2 SER A 210 -0.911 -3.277 -4.792 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.233 -3.909 -5.959 1.00 0.00 H new ATOM 0 HG SER A 210 -1.578 -2.877 -6.975 1.00 0.00 H new ATOM 345 N LEU A 211 -1.224 -5.029 -2.616 1.00 0.00 N ATOM 346 CA LEU A 211 -0.820 -5.018 -1.214 1.00 0.00 C ATOM 347 C LEU A 211 -0.753 -6.436 -0.656 1.00 0.00 C ATOM 348 O LEU A 211 0.085 -6.740 0.193 1.00 0.00 O ATOM 349 CB LEU A 211 -1.797 -4.178 -0.389 1.00 0.00 C ATOM 350 CG LEU A 211 -1.746 -4.385 1.125 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.342 -4.135 1.652 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.749 -3.477 1.822 1.00 0.00 C ATOM 0 H LEU A 211 -2.166 -4.676 -2.787 1.00 0.00 H new ATOM 0 HA LEU A 211 0.174 -4.575 -1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.607 -3.125 -0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.809 -4.393 -0.731 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.013 -5.420 1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.326 -4.287 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.353 -4.827 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 211 -0.045 -3.111 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.699 -3.638 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.514 -2.436 1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.754 -3.705 1.468 1.00 0.00 H new ATOM 364 N ILE A 212 -1.640 -7.299 -1.139 1.00 0.00 N ATOM 365 CA ILE A 212 -1.678 -8.686 -0.691 1.00 0.00 C ATOM 366 C ILE A 212 -0.349 -9.386 -0.953 1.00 0.00 C ATOM 367 O ILE A 212 0.057 -10.272 -0.202 1.00 0.00 O ATOM 368 CB ILE A 212 -2.805 -9.471 -1.387 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.123 -8.698 -1.302 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.953 -10.851 -0.763 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.309 -9.465 -1.844 1.00 0.00 C ATOM 0 H ILE A 212 -2.342 -7.063 -1.840 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.869 -8.666 0.382 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.545 -9.595 -2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.315 -8.436 -0.261 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -4.023 -7.763 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.754 -11.394 -1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -2.018 -11.401 -0.871 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.193 -10.748 0.295 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.209 -8.857 -1.752 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.139 -9.704 -2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.435 -10.388 -1.278 1.00 0.00 H new ATOM 383 N VAL A 213 0.326 -8.980 -2.024 1.00 0.00 N ATOM 384 CA VAL A 213 1.612 -9.565 -2.384 1.00 0.00 C ATOM 385 C VAL A 213 2.743 -8.956 -1.563 1.00 0.00 C ATOM 386 O VAL A 213 3.870 -9.451 -1.576 1.00 0.00 O ATOM 387 CB VAL A 213 1.917 -9.372 -3.881 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.150 -10.167 -4.282 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.716 -9.772 -4.726 1.00 0.00 C ATOM 0 H VAL A 213 0.003 -8.248 -2.657 1.00 0.00 H new ATOM 0 HA VAL A 213 1.545 -10.632 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 213 2.122 -8.316 -4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.350 -10.018 -5.343 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.007 -9.827 -3.700 1.00 0.00 H new ATOM 0 HG13 VAL A 213 2.978 -11.226 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 213 0.950 -9.629 -5.781 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.477 -10.820 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.140 -9.154 -4.457 1.00 0.00 H new ATOM 399 N HIS A 214 2.434 -7.879 -0.848 1.00 0.00 N ATOM 400 CA HIS A 214 3.424 -7.202 -0.019 1.00 0.00 C ATOM 401 C HIS A 214 3.382 -7.724 1.414 1.00 0.00 C ATOM 402 O HIS A 214 4.404 -7.767 2.100 1.00 0.00 O ATOM 403 CB HIS A 214 3.184 -5.692 -0.031 1.00 0.00 C ATOM 404 CG HIS A 214 3.691 -4.995 1.194 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.003 -4.599 1.346 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.053 -4.622 2.328 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.150 -4.014 2.522 1.00 0.00 C ATOM 408 NE2 HIS A 214 3.981 -4.015 3.137 1.00 0.00 N ATOM 0 H HIS A 214 1.506 -7.457 -0.826 1.00 0.00 H new ATOM 0 HA HIS A 214 4.411 -7.409 -0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.666 -5.263 -0.909 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.115 -5.503 -0.130 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.744 -4.736 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.008 -4.774 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.070 -3.605 2.914 1.00 0.00 H new ATOM 416 N ILE A 215 2.194 -8.119 1.859 1.00 0.00 N ATOM 417 CA ILE A 215 2.019 -8.639 3.210 1.00 0.00 C ATOM 418 C ILE A 215 2.939 -9.828 3.465 1.00 0.00 C ATOM 419 O ILE A 215 3.247 -10.153 4.612 1.00 0.00 O ATOM 420 CB ILE A 215 0.562 -9.067 3.465 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.383 -7.880 3.271 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.416 -9.644 4.865 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.827 -8.283 3.072 1.00 0.00 C ATOM 0 H ILE A 215 1.339 -8.089 1.304 1.00 0.00 H new ATOM 0 HA ILE A 215 2.276 -7.831 3.895 1.00 0.00 H new ATOM 0 HB ILE A 215 0.295 -9.841 2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.314 -7.225 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 215 -0.054 -7.301 2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.620 -9.942 5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.065 -10.514 4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.698 -8.890 5.600 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.439 -7.391 2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.910 -8.913 2.187 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.174 -8.836 3.945 1.00 0.00 H new ATOM 435 N ARG A 216 3.376 -10.473 2.388 1.00 0.00 N ATOM 436 CA ARG A 216 4.261 -11.626 2.495 1.00 0.00 C ATOM 437 C ARG A 216 5.515 -11.277 3.292 1.00 0.00 C ATOM 438 O ARG A 216 6.144 -12.148 3.893 1.00 0.00 O ATOM 439 CB ARG A 216 4.652 -12.126 1.103 1.00 0.00 C ATOM 440 CG ARG A 216 3.462 -12.471 0.223 1.00 0.00 C ATOM 441 CD ARG A 216 3.901 -12.873 -1.176 1.00 0.00 C ATOM 442 NE ARG A 216 4.978 -13.859 -1.150 1.00 0.00 N ATOM 443 CZ ARG A 216 5.659 -14.233 -2.227 1.00 0.00 C ATOM 444 NH1 ARG A 216 5.376 -13.705 -3.410 1.00 0.00 N ATOM 445 NH2 ARG A 216 6.625 -15.136 -2.123 1.00 0.00 N ATOM 0 H ARG A 216 3.131 -10.216 1.432 1.00 0.00 H new ATOM 0 HA ARG A 216 3.725 -12.416 3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 216 5.251 -11.362 0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 216 5.284 -13.008 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.897 -13.286 0.676 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.792 -11.613 0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 216 3.049 -13.281 -1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 216 4.232 -11.989 -1.720 1.00 0.00 H new ATOM 0 HE ARG A 216 5.221 -14.284 -0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 216 4.634 -13.010 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 216 5.900 -13.994 -4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 216 6.846 -15.544 -1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 216 7.147 -15.422 -2.951 1.00 0.00 H new ATOM 459 N VAL A 217 5.872 -9.997 3.292 1.00 0.00 N ATOM 460 CA VAL A 217 7.050 -9.532 4.016 1.00 0.00 C ATOM 461 C VAL A 217 6.739 -9.322 5.494 1.00 0.00 C ATOM 462 O VAL A 217 7.629 -9.392 6.342 1.00 0.00 O ATOM 463 CB VAL A 217 7.590 -8.217 3.424 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.777 -8.346 1.920 1.00 0.00 C ATOM 465 CG2 VAL A 217 6.658 -7.061 3.756 1.00 0.00 C ATOM 0 H VAL A 217 5.363 -9.263 2.799 1.00 0.00 H new ATOM 0 HA VAL A 217 7.810 -10.306 3.914 1.00 0.00 H new ATOM 0 HB VAL A 217 8.562 -8.010 3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.159 -7.407 1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.486 -9.146 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.820 -8.577 1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.055 -6.140 3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 217 5.671 -7.258 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 217 6.580 -6.956 4.838 1.00 0.00 H new ATOM 475 N HIS A 218 5.471 -9.063 5.795 1.00 0.00 N ATOM 476 CA HIS A 218 5.042 -8.843 7.172 1.00 0.00 C ATOM 477 C HIS A 218 4.432 -10.112 7.760 1.00 0.00 C ATOM 478 O HIS A 218 5.055 -10.794 8.574 1.00 0.00 O ATOM 479 CB HIS A 218 4.029 -7.700 7.236 1.00 0.00 C ATOM 480 CG HIS A 218 4.596 -6.375 6.827 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.653 -5.775 7.477 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.246 -5.535 5.825 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.929 -4.622 6.894 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.090 -4.453 5.888 1.00 0.00 N ATOM 0 H HIS A 218 4.723 -9.000 5.105 1.00 0.00 H new ATOM 0 HA HIS A 218 5.919 -8.575 7.761 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.183 -7.939 6.592 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.644 -7.623 8.253 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.145 -6.161 8.283 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.451 -5.687 5.109 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.708 -3.935 7.190 1.00 0.00 H new ATOM 492 N THR A 219 3.208 -10.423 7.343 1.00 0.00 N ATOM 493 CA THR A 219 2.513 -11.608 7.830 1.00 0.00 C ATOM 494 C THR A 219 2.551 -12.730 6.798 1.00 0.00 C ATOM 495 O THR A 219 2.608 -12.479 5.595 1.00 0.00 O ATOM 496 CB THR A 219 1.046 -11.295 8.178 1.00 0.00 C ATOM 497 OG1 THR A 219 0.928 -9.943 8.634 1.00 0.00 O ATOM 498 CG2 THR A 219 0.530 -12.244 9.250 1.00 0.00 C ATOM 0 H THR A 219 2.678 -9.870 6.669 1.00 0.00 H new ATOM 0 HA THR A 219 3.032 -11.931 8.733 1.00 0.00 H new ATOM 0 HB THR A 219 0.446 -11.428 7.278 1.00 0.00 H new ATOM 0 HG1 THR A 219 -0.008 -9.752 8.852 1.00 0.00 H new ATOM 0 HG21 THR A 219 -0.508 -12.004 9.480 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.594 -13.270 8.889 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.134 -12.139 10.151 1.00 0.00 H new