USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 189 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 15 CYS SG : rot 130:sc= -0.738 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -1.69 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.7! C(o=-6.5!,f=-8.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.345 X(o=-6.5,f=-6.9) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.0876 (180deg=-0.549) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0365 X(o=-0.037,f=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0.0133 (180deg=-0.53) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.18) USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.11 (180deg=-0.457) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.132 -8.815 -4.212 1.00 0.00 N ATOM 100 CA LYS A 11 -6.820 -8.185 -4.291 1.00 0.00 C ATOM 101 C LYS A 11 -6.353 -8.081 -5.740 1.00 0.00 C ATOM 102 O LYS A 11 -5.248 -8.496 -6.092 1.00 0.00 O ATOM 103 CB LYS A 11 -5.800 -8.978 -3.471 1.00 0.00 C ATOM 104 CG LYS A 11 -6.214 -9.188 -2.025 1.00 0.00 C ATOM 105 CD LYS A 11 -6.157 -7.892 -1.234 1.00 0.00 C ATOM 106 CE LYS A 11 -4.764 -7.640 -0.677 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.797 -6.758 0.522 1.00 0.00 N ATOM 0 HA LYS A 11 -6.903 -7.178 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.645 -9.949 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.843 -8.456 -3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.226 -9.592 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.560 -9.927 -1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.450 -7.060 -1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.876 -7.932 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.300 -8.591 -0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.142 -7.183 -1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.955 -6.148 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.652 -6.167 0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.807 -7.342 1.382 1.00 0.00 H new ATOM 121 N PRO A 12 -7.211 -7.513 -6.600 1.00 0.00 N ATOM 122 CA PRO A 12 -6.906 -7.340 -8.023 1.00 0.00 C ATOM 123 C PRO A 12 -5.823 -6.294 -8.261 1.00 0.00 C ATOM 124 O PRO A 12 -5.412 -6.058 -9.398 1.00 0.00 O ATOM 125 CB PRO A 12 -8.238 -6.875 -8.617 1.00 0.00 C ATOM 126 CG PRO A 12 -8.957 -6.236 -7.479 1.00 0.00 C ATOM 127 CD PRO A 12 -8.544 -6.996 -6.249 1.00 0.00 C ATOM 0 HA PRO A 12 -6.520 -8.256 -8.471 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.083 -6.170 -9.433 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.805 -7.713 -9.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.693 -5.182 -7.393 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.036 -6.284 -7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.507 -6.351 -5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.241 -7.803 -6.022 1.00 0.00 H new ATOM 135 N TYR A 13 -5.363 -5.669 -7.183 1.00 0.00 N ATOM 136 CA TYR A 13 -4.328 -4.646 -7.275 1.00 0.00 C ATOM 137 C TYR A 13 -3.037 -5.116 -6.611 1.00 0.00 C ATOM 138 O TYR A 13 -3.041 -5.557 -5.462 1.00 0.00 O ATOM 139 CB TYR A 13 -4.806 -3.347 -6.624 1.00 0.00 C ATOM 140 CG TYR A 13 -6.108 -2.829 -7.192 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.328 -3.307 -6.732 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.116 -1.860 -8.188 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.520 -2.836 -7.249 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.303 -1.383 -8.710 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.502 -1.874 -8.238 1.00 0.00 C ATOM 146 OH TYR A 13 -9.687 -1.402 -8.754 1.00 0.00 O ATOM 0 H TYR A 13 -5.691 -5.853 -6.235 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.127 -4.463 -8.330 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.926 -3.510 -5.553 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.037 -2.584 -6.747 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.346 -4.059 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.179 -1.473 -8.560 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.460 -3.219 -6.881 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.292 -0.630 -9.484 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.500 -0.728 -9.440 1.00 0.00 H new ATOM 156 N GLY A 14 -1.932 -5.017 -7.344 1.00 0.00 N ATOM 157 CA GLY A 14 -0.649 -5.435 -6.810 1.00 0.00 C ATOM 158 C GLY A 14 0.449 -4.427 -7.086 1.00 0.00 C ATOM 159 O GLY A 14 0.582 -3.933 -8.207 1.00 0.00 O ATOM 0 H GLY A 14 -1.903 -4.655 -8.297 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.738 -5.585 -5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.374 -6.396 -7.244 1.00 0.00 H new ATOM 163 N CYS A 15 1.239 -4.119 -6.063 1.00 0.00 N ATOM 164 CA CYS A 15 2.330 -3.162 -6.199 1.00 0.00 C ATOM 165 C CYS A 15 3.517 -3.789 -6.923 1.00 0.00 C ATOM 166 O CYS A 15 4.149 -4.714 -6.414 1.00 0.00 O ATOM 167 CB CYS A 15 2.767 -2.657 -4.822 1.00 0.00 C ATOM 168 SG CYS A 15 4.136 -1.455 -4.872 1.00 0.00 S ATOM 0 H CYS A 15 1.144 -4.519 -5.130 1.00 0.00 H new ATOM 0 HA CYS A 15 1.970 -2.320 -6.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.912 -2.197 -4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.068 -3.509 -4.213 1.00 0.00 H new ATOM 0 HG CYS A 15 3.824 -0.412 -4.161 1.00 0.00 H new ATOM 173 N ASN A 16 3.813 -3.279 -8.114 1.00 0.00 N ATOM 174 CA ASN A 16 4.924 -3.790 -8.909 1.00 0.00 C ATOM 175 C ASN A 16 6.236 -3.127 -8.500 1.00 0.00 C ATOM 176 O ASN A 16 7.062 -2.789 -9.347 1.00 0.00 O ATOM 177 CB ASN A 16 4.664 -3.554 -10.398 1.00 0.00 C ATOM 178 CG ASN A 16 5.310 -4.611 -11.273 1.00 0.00 C ATOM 179 OD1 ASN A 16 5.183 -5.808 -11.016 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.010 -4.171 -12.312 1.00 0.00 N ATOM 0 H ASN A 16 3.300 -2.513 -8.550 1.00 0.00 H new ATOM 0 HA ASN A 16 5.006 -4.861 -8.726 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.589 -3.544 -10.579 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.044 -2.572 -10.679 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.469 -4.835 -12.935 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.088 -3.169 -12.487 1.00 0.00 H new ATOM 187 N GLU A 17 6.419 -2.944 -7.196 1.00 0.00 N ATOM 188 CA GLU A 17 7.630 -2.321 -6.675 1.00 0.00 C ATOM 189 C GLU A 17 8.217 -3.145 -5.532 1.00 0.00 C ATOM 190 O GLU A 17 9.423 -3.390 -5.485 1.00 0.00 O ATOM 191 CB GLU A 17 7.332 -0.900 -6.193 1.00 0.00 C ATOM 192 CG GLU A 17 6.711 -0.013 -7.260 1.00 0.00 C ATOM 193 CD GLU A 17 6.789 1.461 -6.911 1.00 0.00 C ATOM 194 OE1 GLU A 17 7.812 2.095 -7.245 1.00 0.00 O ATOM 195 OE2 GLU A 17 5.829 1.979 -6.305 1.00 0.00 O ATOM 0 H GLU A 17 5.745 -3.218 -6.482 1.00 0.00 H new ATOM 0 HA GLU A 17 8.362 -2.277 -7.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.659 -0.949 -5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.258 -0.442 -5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.217 -0.185 -8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.667 -0.295 -7.399 1.00 0.00 H new ATOM 202 N CYS A 18 7.356 -3.568 -4.613 1.00 0.00 N ATOM 203 CA CYS A 18 7.788 -4.363 -3.469 1.00 0.00 C ATOM 204 C CYS A 18 7.278 -5.797 -3.581 1.00 0.00 C ATOM 205 O CYS A 18 8.009 -6.749 -3.309 1.00 0.00 O ATOM 206 CB CYS A 18 7.290 -3.733 -2.167 1.00 0.00 C ATOM 207 SG CYS A 18 5.482 -3.525 -2.085 1.00 0.00 S ATOM 0 H CYS A 18 6.355 -3.374 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 18 8.878 -4.383 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.612 -4.352 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.763 -2.759 -2.043 1.00 0.00 H new ATOM 0 HG CYS A 18 5.084 -2.794 -3.083 1.00 0.00 H new ATOM 212 N GLY A 19 6.019 -5.943 -3.982 1.00 0.00 N ATOM 213 CA GLY A 19 5.433 -7.263 -4.122 1.00 0.00 C ATOM 214 C GLY A 19 4.251 -7.474 -3.198 1.00 0.00 C ATOM 215 O GLY A 19 3.935 -8.605 -2.829 1.00 0.00 O ATOM 0 H GLY A 19 5.394 -5.170 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.114 -7.408 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.192 -8.018 -3.914 1.00 0.00 H new ATOM 219 N LYS A 20 3.595 -6.382 -2.820 1.00 0.00 N ATOM 220 CA LYS A 20 2.440 -6.451 -1.932 1.00 0.00 C ATOM 221 C LYS A 20 1.140 -6.339 -2.721 1.00 0.00 C ATOM 222 O LYS A 20 1.145 -5.981 -3.900 1.00 0.00 O ATOM 223 CB LYS A 20 2.510 -5.338 -0.884 1.00 0.00 C ATOM 224 CG LYS A 20 3.764 -5.387 -0.027 1.00 0.00 C ATOM 225 CD LYS A 20 3.986 -4.078 0.711 1.00 0.00 C ATOM 226 CE LYS A 20 3.222 -4.042 2.025 1.00 0.00 C ATOM 227 NZ LYS A 20 1.827 -3.554 1.843 1.00 0.00 N ATOM 0 H LYS A 20 3.844 -5.438 -3.115 1.00 0.00 H new ATOM 0 HA LYS A 20 2.457 -7.418 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.462 -4.373 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.635 -5.404 -0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.683 -6.202 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.628 -5.602 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.050 -3.944 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.669 -3.246 0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.203 -5.041 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.744 -3.395 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.662 -2.735 2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.684 -3.272 0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.159 -4.313 2.087 1.00 0.00 H new ATOM 241 N THR A 21 0.026 -6.647 -2.064 1.00 0.00 N ATOM 242 CA THR A 21 -1.282 -6.581 -2.704 1.00 0.00 C ATOM 243 C THR A 21 -2.221 -5.654 -1.941 1.00 0.00 C ATOM 244 O THR A 21 -1.965 -5.306 -0.788 1.00 0.00 O ATOM 245 CB THR A 21 -1.927 -7.976 -2.808 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.888 -8.630 -1.535 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.210 -8.828 -3.844 1.00 0.00 C ATOM 0 H THR A 21 0.004 -6.945 -1.089 1.00 0.00 H new ATOM 0 HA THR A 21 -1.124 -6.187 -3.708 1.00 0.00 H new ATOM 0 HB THR A 21 -2.964 -7.850 -3.119 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.301 -9.515 -1.609 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.683 -9.808 -3.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.267 -8.342 -4.818 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.165 -8.945 -3.558 1.00 0.00 H new ATOM 255 N PHE A 22 -3.311 -5.258 -2.590 1.00 0.00 N ATOM 256 CA PHE A 22 -4.289 -4.371 -1.972 1.00 0.00 C ATOM 257 C PHE A 22 -5.677 -4.593 -2.566 1.00 0.00 C ATOM 258 O PHE A 22 -5.855 -4.558 -3.784 1.00 0.00 O ATOM 259 CB PHE A 22 -3.872 -2.910 -2.154 1.00 0.00 C ATOM 260 CG PHE A 22 -2.440 -2.645 -1.783 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.412 -2.998 -2.642 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.124 -2.043 -0.576 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.094 -2.756 -2.302 1.00 0.00 C ATOM 264 CE2 PHE A 22 -0.808 -1.798 -0.232 1.00 0.00 C ATOM 265 CZ PHE A 22 0.208 -2.154 -1.096 1.00 0.00 C ATOM 0 H PHE A 22 -3.539 -5.538 -3.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.328 -4.600 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.029 -2.622 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.519 -2.277 -1.547 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.643 -3.467 -3.587 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.915 -1.762 0.104 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.699 -3.037 -2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.575 -1.328 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.237 -1.962 -0.830 1.00 0.00 H new ATOM 275 N SER A 23 -6.656 -4.822 -1.698 1.00 0.00 N ATOM 276 CA SER A 23 -8.028 -5.055 -2.136 1.00 0.00 C ATOM 277 C SER A 23 -8.504 -3.930 -3.050 1.00 0.00 C ATOM 278 O SER A 23 -9.144 -4.176 -4.072 1.00 0.00 O ATOM 279 CB SER A 23 -8.958 -5.174 -0.928 1.00 0.00 C ATOM 280 OG SER A 23 -10.246 -5.620 -1.317 1.00 0.00 O ATOM 0 H SER A 23 -6.526 -4.851 -0.687 1.00 0.00 H new ATOM 0 HA SER A 23 -8.051 -5.990 -2.696 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.532 -5.869 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.039 -4.207 -0.431 1.00 0.00 H new ATOM 0 HG SER A 23 -10.821 -5.689 -0.526 1.00 0.00 H new ATOM 286 N GLN A 24 -8.187 -2.695 -2.673 1.00 0.00 N ATOM 287 CA GLN A 24 -8.583 -1.532 -3.458 1.00 0.00 C ATOM 288 C GLN A 24 -7.368 -0.692 -3.838 1.00 0.00 C ATOM 289 O GLN A 24 -6.349 -0.706 -3.147 1.00 0.00 O ATOM 290 CB GLN A 24 -9.582 -0.678 -2.675 1.00 0.00 C ATOM 291 CG GLN A 24 -8.987 -0.025 -1.438 1.00 0.00 C ATOM 292 CD GLN A 24 -10.014 0.203 -0.347 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.602 -0.744 0.175 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.235 1.464 0.005 1.00 0.00 N ATOM 0 H GLN A 24 -7.658 -2.475 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.057 -1.887 -4.373 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.976 0.098 -3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.425 -1.302 -2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.185 -0.653 -1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.539 0.929 -1.715 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.725 2.219 -0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.915 1.678 0.735 1.00 0.00 H new ATOM 303 N LYS A 25 -7.481 0.038 -4.942 1.00 0.00 N ATOM 304 CA LYS A 25 -6.393 0.885 -5.415 1.00 0.00 C ATOM 305 C LYS A 25 -6.191 2.079 -4.489 1.00 0.00 C ATOM 306 O LYS A 25 -5.062 2.414 -4.130 1.00 0.00 O ATOM 307 CB LYS A 25 -6.680 1.372 -6.838 1.00 0.00 C ATOM 308 CG LYS A 25 -5.715 2.441 -7.320 1.00 0.00 C ATOM 309 CD LYS A 25 -5.630 2.472 -8.837 1.00 0.00 C ATOM 310 CE LYS A 25 -6.783 3.257 -9.444 1.00 0.00 C ATOM 311 NZ LYS A 25 -6.732 4.697 -9.070 1.00 0.00 N ATOM 0 H LYS A 25 -8.316 0.060 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.479 0.291 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.638 0.522 -7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.696 1.765 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.037 3.415 -6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.725 2.254 -6.903 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.684 2.920 -9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.639 1.453 -9.224 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.755 3.163 -10.530 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.729 2.829 -9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.271 5.255 -9.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.146 4.825 -8.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.743 5.019 -9.061 1.00 0.00 H new ATOM 325 N SER A 26 -7.292 2.717 -4.104 1.00 0.00 N ATOM 326 CA SER A 26 -7.234 3.876 -3.221 1.00 0.00 C ATOM 327 C SER A 26 -6.169 3.687 -2.145 1.00 0.00 C ATOM 328 O SER A 26 -5.496 4.639 -1.749 1.00 0.00 O ATOM 329 CB SER A 26 -8.598 4.114 -2.568 1.00 0.00 C ATOM 330 OG SER A 26 -9.586 4.400 -3.543 1.00 0.00 O ATOM 0 H SER A 26 -8.234 2.451 -4.390 1.00 0.00 H new ATOM 0 HA SER A 26 -6.969 4.746 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.890 3.233 -1.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.528 4.942 -1.863 1.00 0.00 H new ATOM 0 HG SER A 26 -10.449 4.546 -3.101 1.00 0.00 H new ATOM 336 N ILE A 27 -6.023 2.452 -1.677 1.00 0.00 N ATOM 337 CA ILE A 27 -5.039 2.138 -0.648 1.00 0.00 C ATOM 338 C ILE A 27 -3.646 1.986 -1.248 1.00 0.00 C ATOM 339 O ILE A 27 -2.691 2.618 -0.794 1.00 0.00 O ATOM 340 CB ILE A 27 -5.406 0.844 0.104 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.775 0.987 0.772 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.338 0.511 1.136 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.264 -0.286 1.425 1.00 0.00 C ATOM 0 H ILE A 27 -6.573 1.653 -1.993 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.040 2.971 0.055 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.458 0.025 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.723 1.775 1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.503 1.306 0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.611 -0.405 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.380 0.372 0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.258 1.328 1.853 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.240 -0.111 1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.349 -1.071 0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.557 -0.595 2.195 1.00 0.00 H new ATOM 355 N LEU A 28 -3.536 1.146 -2.271 1.00 0.00 N ATOM 356 CA LEU A 28 -2.259 0.913 -2.936 1.00 0.00 C ATOM 357 C LEU A 28 -1.635 2.227 -3.395 1.00 0.00 C ATOM 358 O LEU A 28 -0.493 2.535 -3.055 1.00 0.00 O ATOM 359 CB LEU A 28 -2.447 -0.021 -4.133 1.00 0.00 C ATOM 360 CG LEU A 28 -1.293 -0.070 -5.134 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.077 -0.742 -4.515 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.717 -0.796 -6.402 1.00 0.00 C ATOM 0 H LEU A 28 -4.316 0.615 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.585 0.444 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.619 -1.030 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.350 0.280 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.023 0.953 -5.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.734 -0.768 -5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.241 -0.181 -3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.334 -1.760 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.883 -0.821 -7.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.015 -1.815 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.558 -0.273 -6.857 1.00 0.00 H new ATOM 374 N SER A 29 -2.394 2.998 -4.166 1.00 0.00 N ATOM 375 CA SER A 29 -1.916 4.279 -4.673 1.00 0.00 C ATOM 376 C SER A 29 -1.071 4.997 -3.625 1.00 0.00 C ATOM 377 O SER A 29 0.078 5.357 -3.878 1.00 0.00 O ATOM 378 CB SER A 29 -3.096 5.162 -5.085 1.00 0.00 C ATOM 379 OG SER A 29 -2.648 6.398 -5.614 1.00 0.00 O ATOM 0 H SER A 29 -3.343 2.758 -4.454 1.00 0.00 H new ATOM 0 HA SER A 29 -1.294 4.086 -5.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.701 4.643 -5.828 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.737 5.343 -4.222 1.00 0.00 H new ATOM 0 HG SER A 29 -3.421 6.943 -5.871 1.00 0.00 H new ATOM 385 N ALA A 30 -1.650 5.202 -2.446 1.00 0.00 N ATOM 386 CA ALA A 30 -0.952 5.874 -1.358 1.00 0.00 C ATOM 387 C ALA A 30 0.307 5.111 -0.959 1.00 0.00 C ATOM 388 O ALA A 30 1.331 5.711 -0.630 1.00 0.00 O ATOM 389 CB ALA A 30 -1.874 6.037 -0.159 1.00 0.00 C ATOM 0 H ALA A 30 -2.602 4.912 -2.221 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.652 6.862 -1.708 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.339 6.541 0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.742 6.632 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.203 5.056 0.183 1.00 0.00 H new ATOM 395 N HIS A 31 0.224 3.785 -0.991 1.00 0.00 N ATOM 396 CA HIS A 31 1.358 2.939 -0.632 1.00 0.00 C ATOM 397 C HIS A 31 2.460 3.035 -1.682 1.00 0.00 C ATOM 398 O HIS A 31 3.618 2.717 -1.410 1.00 0.00 O ATOM 399 CB HIS A 31 0.908 1.486 -0.478 1.00 0.00 C ATOM 400 CG HIS A 31 2.024 0.497 -0.612 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.704 -0.023 0.469 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.578 -0.070 -1.710 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.628 -0.865 0.043 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.573 -0.912 -1.276 1.00 0.00 N ATOM 0 H HIS A 31 -0.616 3.273 -1.261 1.00 0.00 H new ATOM 0 HA HIS A 31 1.756 3.290 0.320 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.438 1.361 0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.148 1.268 -1.228 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.291 0.107 -2.736 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.312 -1.421 0.667 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.172 -1.481 -1.875 1.00 0.00 H new ATOM 412 N GLN A 32 2.092 3.473 -2.882 1.00 0.00 N ATOM 413 CA GLN A 32 3.050 3.608 -3.973 1.00 0.00 C ATOM 414 C GLN A 32 3.718 4.979 -3.944 1.00 0.00 C ATOM 415 O GLN A 32 4.804 5.163 -4.494 1.00 0.00 O ATOM 416 CB GLN A 32 2.356 3.393 -5.319 1.00 0.00 C ATOM 417 CG GLN A 32 2.229 1.930 -5.711 1.00 0.00 C ATOM 418 CD GLN A 32 2.239 1.726 -7.213 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.209 2.687 -7.982 1.00 0.00 O ATOM 420 NE2 GLN A 32 2.280 0.469 -7.640 1.00 0.00 N ATOM 0 H GLN A 32 1.138 3.740 -3.123 1.00 0.00 H new ATOM 0 HA GLN A 32 3.819 2.847 -3.844 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.362 3.838 -5.281 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.912 3.921 -6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.049 1.366 -5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.304 1.526 -5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.304 -0.298 -6.968 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.288 0.270 -8.640 1.00 0.00 H new ATOM 429 N ARG A 33 3.061 5.938 -3.300 1.00 0.00 N ATOM 430 CA ARG A 33 3.591 7.293 -3.201 1.00 0.00 C ATOM 431 C ARG A 33 4.958 7.294 -2.524 1.00 0.00 C ATOM 432 O ARG A 33 5.844 8.068 -2.890 1.00 0.00 O ATOM 433 CB ARG A 33 2.623 8.186 -2.422 1.00 0.00 C ATOM 434 CG ARG A 33 1.404 8.609 -3.225 1.00 0.00 C ATOM 435 CD ARG A 33 0.798 9.894 -2.682 1.00 0.00 C ATOM 436 NE ARG A 33 1.388 11.080 -3.298 1.00 0.00 N ATOM 437 CZ ARG A 33 1.277 12.303 -2.792 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.602 12.500 -1.667 1.00 0.00 N ATOM 439 NH2 ARG A 33 1.841 13.332 -3.410 1.00 0.00 N ATOM 0 H ARG A 33 2.161 5.802 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 33 3.705 7.687 -4.211 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.293 7.657 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.154 9.077 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.685 8.751 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.658 7.815 -3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.278 9.891 -2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.943 9.936 -1.603 1.00 0.00 H new ATOM 0 HE ARG A 33 1.914 10.962 -4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.167 11.711 -1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.518 13.440 -1.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.361 13.185 -4.275 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.755 14.271 -3.020 1.00 0.00 H new ATOM 453 N THR A 34 5.124 6.422 -1.534 1.00 0.00 N ATOM 454 CA THR A 34 6.382 6.323 -0.805 1.00 0.00 C ATOM 455 C THR A 34 7.468 5.690 -1.666 1.00 0.00 C ATOM 456 O THR A 34 8.649 6.012 -1.531 1.00 0.00 O ATOM 457 CB THR A 34 6.220 5.499 0.486 1.00 0.00 C ATOM 458 OG1 THR A 34 7.464 5.446 1.193 1.00 0.00 O ATOM 459 CG2 THR A 34 5.750 4.087 0.171 1.00 0.00 C ATOM 0 H THR A 34 4.402 5.774 -1.219 1.00 0.00 H new ATOM 0 HA THR A 34 6.676 7.339 -0.543 1.00 0.00 H new ATOM 0 HB THR A 34 5.469 5.985 1.109 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.352 4.922 2.013 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.643 3.524 1.098 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.789 4.129 -0.341 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.481 3.595 -0.470 1.00 0.00 H new ATOM 467 N HIS A 35 7.062 4.787 -2.553 1.00 0.00 N ATOM 468 CA HIS A 35 8.002 4.108 -3.439 1.00 0.00 C ATOM 469 C HIS A 35 8.677 5.102 -4.379 1.00 0.00 C ATOM 470 O HIS A 35 9.871 4.996 -4.660 1.00 0.00 O ATOM 471 CB HIS A 35 7.284 3.029 -4.249 1.00 0.00 C ATOM 472 CG HIS A 35 7.200 1.709 -3.545 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.311 0.993 -3.152 1.00 0.00 N ATOM 474 CD2 HIS A 35 6.128 0.977 -3.163 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.926 -0.123 -2.560 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.605 -0.157 -2.553 1.00 0.00 N ATOM 0 H HIS A 35 6.089 4.508 -2.678 1.00 0.00 H new ATOM 0 HA HIS A 35 8.769 3.639 -2.823 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.276 3.372 -4.483 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.803 2.893 -5.198 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.090 1.236 -3.310 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.580 -0.879 -2.151 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.033 -0.904 -2.159 1.00 0.00 H new