USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 110:sc= -2.02! USER MOD Set 1.2: A 11 CYS SG : rot -55:sc= 0.246 USER MOD Set 1.3: A 13 SER OG : rot 96:sc= 0.205 USER MOD Set 1.4: A 27 CYS SG : rot 147:sc=-0.00299 USER MOD Set 1.5: A 30 CYS SG : rot -46:sc= -0.467 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= -2.23! (180deg=-2.87!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.196 -8.304 -6.083 1.00 0.00 N ATOM 112 CA VAL A 7 1.516 -8.904 -6.202 1.00 0.00 C ATOM 113 C VAL A 7 2.588 -7.815 -6.297 1.00 0.00 C ATOM 114 O VAL A 7 2.265 -6.627 -6.313 1.00 0.00 O ATOM 115 CB VAL A 7 1.557 -9.891 -7.388 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.522 -11.001 -7.261 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.420 -9.171 -8.719 1.00 0.00 C ATOM 0 HA VAL A 7 1.732 -9.484 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 7 2.538 -10.365 -7.358 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.595 -11.666 -8.121 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.706 -11.567 -6.348 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.476 -10.565 -7.223 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.453 -9.898 -9.531 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.470 -8.638 -8.748 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.239 -8.461 -8.834 1.00 0.00 H new ATOM 127 N CYS A 8 3.771 -8.248 -6.735 1.00 0.00 N ATOM 128 CA CYS A 8 4.855 -7.338 -7.058 1.00 0.00 C ATOM 129 C CYS A 8 5.108 -7.360 -8.588 1.00 0.00 C ATOM 130 O CYS A 8 5.925 -8.164 -9.076 1.00 0.00 O ATOM 131 CB CYS A 8 6.128 -7.688 -6.302 1.00 0.00 C ATOM 132 SG CYS A 8 7.415 -6.412 -6.358 1.00 0.00 S ATOM 0 H CYS A 8 3.997 -9.233 -6.873 1.00 0.00 H new ATOM 0 HA CYS A 8 4.563 -6.334 -6.750 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.874 -7.884 -5.260 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.534 -8.613 -6.710 1.00 0.00 H new ATOM 0 HG CYS A 8 7.537 -5.867 -5.184 1.00 0.00 H new ATOM 137 N PRO A 9 4.772 -6.208 -9.216 1.00 0.00 N ATOM 138 CA PRO A 9 5.135 -5.928 -10.627 1.00 0.00 C ATOM 139 C PRO A 9 6.633 -5.741 -10.851 1.00 0.00 C ATOM 140 O PRO A 9 7.077 -5.514 -11.976 1.00 0.00 O ATOM 141 CB PRO A 9 4.316 -4.715 -11.055 1.00 0.00 C ATOM 142 CG PRO A 9 3.308 -4.421 -9.981 1.00 0.00 C ATOM 143 CD PRO A 9 3.786 -5.184 -8.753 1.00 0.00 C ATOM 0 HA PRO A 9 4.898 -6.792 -11.248 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.966 -3.854 -11.211 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.814 -4.911 -12.003 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.250 -3.351 -9.780 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.311 -4.744 -10.280 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.247 -4.505 -8.035 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.947 -5.661 -8.247 1.00 0.00 H new ATOM 151 N ALA A 10 7.362 -5.629 -9.744 1.00 0.00 N ATOM 152 CA ALA A 10 8.810 -5.485 -9.795 1.00 0.00 C ATOM 153 C ALA A 10 9.476 -6.848 -9.955 1.00 0.00 C ATOM 154 O ALA A 10 9.997 -7.175 -11.019 1.00 0.00 O ATOM 155 CB ALA A 10 9.321 -4.759 -8.557 1.00 0.00 C ATOM 0 H ALA A 10 6.972 -5.635 -8.802 1.00 0.00 H new ATOM 0 HA ALA A 10 9.070 -4.881 -10.664 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.405 -4.661 -8.614 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.870 -3.768 -8.504 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.054 -5.327 -7.666 1.00 0.00 H new ATOM 161 N CYS A 11 9.482 -7.621 -8.870 1.00 0.00 N ATOM 162 CA CYS A 11 10.352 -8.786 -8.773 1.00 0.00 C ATOM 163 C CYS A 11 9.651 -10.051 -9.248 1.00 0.00 C ATOM 164 O CYS A 11 10.237 -11.139 -9.227 1.00 0.00 O ATOM 165 CB CYS A 11 10.977 -8.919 -7.397 1.00 0.00 C ATOM 166 SG CYS A 11 9.858 -9.248 -6.023 1.00 0.00 S ATOM 0 H CYS A 11 8.896 -7.461 -8.051 1.00 0.00 H new ATOM 0 HA CYS A 11 11.187 -8.632 -9.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.713 -9.722 -7.435 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.519 -7.999 -7.180 1.00 0.00 H new ATOM 0 HG CYS A 11 8.930 -8.338 -5.991 1.00 0.00 H new ATOM 171 N GLU A 12 8.340 -9.950 -9.435 1.00 0.00 N ATOM 172 CA GLU A 12 7.463 -11.112 -9.512 1.00 0.00 C ATOM 173 C GLU A 12 7.547 -11.925 -8.220 1.00 0.00 C ATOM 174 O GLU A 12 7.684 -13.149 -8.243 1.00 0.00 O ATOM 175 CB GLU A 12 7.846 -11.919 -10.741 1.00 0.00 C ATOM 176 CG GLU A 12 7.977 -11.143 -12.026 1.00 0.00 C ATOM 177 CD GLU A 12 6.824 -11.189 -12.989 1.00 0.00 C ATOM 178 OE1 GLU A 12 6.665 -12.329 -13.475 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.060 -10.260 -13.181 1.00 0.00 O ATOM 0 H GLU A 12 7.855 -9.059 -9.538 1.00 0.00 H new ATOM 0 HA GLU A 12 6.421 -10.807 -9.614 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.795 -12.418 -10.543 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.099 -12.700 -10.886 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.160 -10.099 -11.771 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.864 -11.504 -12.547 1.00 0.00 H new ATOM 186 N SER A 13 7.240 -11.257 -7.110 1.00 0.00 N ATOM 187 CA SER A 13 6.882 -11.937 -5.869 1.00 0.00 C ATOM 188 C SER A 13 5.518 -11.459 -5.378 1.00 0.00 C ATOM 189 O SER A 13 4.984 -10.466 -5.868 1.00 0.00 O ATOM 190 CB SER A 13 7.949 -11.756 -4.801 1.00 0.00 C ATOM 191 OG SER A 13 9.210 -12.228 -5.240 1.00 0.00 O ATOM 0 H SER A 13 7.232 -10.239 -7.046 1.00 0.00 H new ATOM 0 HA SER A 13 6.818 -13.005 -6.076 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.026 -10.701 -4.538 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.654 -12.289 -3.897 1.00 0.00 H new ATOM 0 HG SER A 13 9.736 -11.479 -5.589 1.00 0.00 H new ATOM 197 N ALA A 14 4.933 -12.239 -4.478 1.00 0.00 N ATOM 198 CA ALA A 14 3.563 -12.013 -4.037 1.00 0.00 C ATOM 199 C ALA A 14 3.509 -11.474 -2.609 1.00 0.00 C ATOM 200 O ALA A 14 2.432 -11.162 -2.097 1.00 0.00 O ATOM 201 CB ALA A 14 2.765 -13.308 -4.148 1.00 0.00 C ATOM 0 H ALA A 14 5.389 -13.038 -4.037 1.00 0.00 H new ATOM 0 HA ALA A 14 3.120 -11.258 -4.686 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.741 -13.134 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.759 -13.644 -5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.224 -14.073 -3.521 1.00 0.00 H new ATOM 207 N GLU A 15 4.662 -11.454 -1.958 1.00 0.00 N ATOM 208 CA GLU A 15 4.730 -11.227 -0.518 1.00 0.00 C ATOM 209 C GLU A 15 4.874 -9.734 -0.229 1.00 0.00 C ATOM 210 O GLU A 15 5.927 -9.145 -0.467 1.00 0.00 O ATOM 211 CB GLU A 15 5.910 -12.020 0.026 1.00 0.00 C ATOM 212 CG GLU A 15 5.937 -13.483 -0.331 1.00 0.00 C ATOM 213 CD GLU A 15 6.810 -14.387 0.495 1.00 0.00 C ATOM 214 OE1 GLU A 15 7.996 -14.197 0.688 1.00 0.00 O ATOM 215 OE2 GLU A 15 6.210 -15.429 0.839 1.00 0.00 O ATOM 0 H GLU A 15 5.569 -11.593 -2.404 1.00 0.00 H new ATOM 0 HA GLU A 15 3.815 -11.562 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.830 -11.560 -0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.914 -11.930 1.112 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.916 -13.861 -0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.253 -13.569 -1.371 1.00 0.00 H new ATOM 222 N LEU A 16 3.894 -9.203 0.496 1.00 0.00 N ATOM 223 CA LEU A 16 3.849 -7.779 0.792 1.00 0.00 C ATOM 224 C LEU A 16 3.440 -7.551 2.245 1.00 0.00 C ATOM 225 O LEU A 16 2.983 -8.471 2.922 1.00 0.00 O ATOM 226 CB LEU A 16 2.910 -7.112 -0.226 1.00 0.00 C ATOM 227 CG LEU A 16 2.999 -7.600 -1.663 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.069 -6.805 -2.569 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.441 -7.460 -2.138 1.00 0.00 C ATOM 0 H LEU A 16 3.121 -9.740 0.889 1.00 0.00 H new ATOM 0 HA LEU A 16 4.833 -7.320 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.884 -7.250 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.107 -6.040 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 16 2.690 -8.644 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.153 -7.175 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.041 -6.919 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.347 -5.751 -2.541 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.520 -7.807 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.742 -6.414 -2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.093 -8.059 -1.503 1.00 0.00 H new ATOM 241 N ILE A 17 3.764 -6.365 2.748 1.00 0.00 N ATOM 242 CA ILE A 17 3.653 -6.072 4.169 1.00 0.00 C ATOM 243 C ILE A 17 3.381 -4.586 4.387 1.00 0.00 C ATOM 244 O ILE A 17 3.735 -3.754 3.554 1.00 0.00 O ATOM 245 CB ILE A 17 4.952 -6.545 4.927 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.199 -5.985 4.193 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.018 -8.077 5.099 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.550 -6.508 4.736 1.00 0.00 C ATOM 0 H ILE A 17 4.108 -5.586 2.186 1.00 0.00 H new ATOM 0 HA ILE A 17 2.809 -6.624 4.582 1.00 0.00 H new ATOM 0 HB ILE A 17 4.925 -6.146 5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.125 -6.236 3.135 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.189 -4.897 4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.933 -8.345 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.155 -8.416 5.673 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.012 -8.554 4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.367 -6.066 4.166 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.651 -6.234 5.786 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.586 -7.593 4.639 1.00 0.00 H new ATOM 260 N TYR A 18 2.614 -4.295 5.432 1.00 0.00 N ATOM 261 CA TYR A 18 2.066 -2.962 5.639 1.00 0.00 C ATOM 262 C TYR A 18 2.919 -2.185 6.636 1.00 0.00 C ATOM 263 O TYR A 18 3.139 -2.633 7.761 1.00 0.00 O ATOM 264 CB TYR A 18 0.598 -3.035 6.112 1.00 0.00 C ATOM 265 CG TYR A 18 -0.244 -1.846 5.713 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.170 -0.634 6.404 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.157 -1.947 4.663 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.982 0.445 6.061 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.974 -0.879 4.307 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.898 0.308 5.020 1.00 0.00 C ATOM 271 OH TYR A 18 -2.761 1.316 4.684 1.00 0.00 O ATOM 0 H TYR A 18 2.357 -4.970 6.152 1.00 0.00 H new ATOM 0 HA TYR A 18 2.083 -2.434 4.686 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.143 -3.939 5.708 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.583 -3.128 7.198 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.530 -0.531 7.220 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.231 -2.875 4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.902 1.379 6.597 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.663 -0.974 3.481 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.321 1.030 3.932 1.00 0.00 H new ATOM 281 N ASP A 19 3.227 -0.943 6.274 1.00 0.00 N ATOM 282 CA ASP A 19 3.888 -0.015 7.173 1.00 0.00 C ATOM 283 C ASP A 19 2.908 1.100 7.589 1.00 0.00 C ATOM 284 O ASP A 19 2.768 2.128 6.910 1.00 0.00 O ATOM 285 CB ASP A 19 5.199 0.509 6.599 1.00 0.00 C ATOM 286 CG ASP A 19 6.386 0.303 7.520 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.527 1.141 8.437 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.156 -0.656 7.358 1.00 0.00 O ATOM 0 H ASP A 19 3.024 -0.557 5.352 1.00 0.00 H new ATOM 0 HA ASP A 19 4.176 -0.548 8.079 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.395 0.012 5.649 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.094 1.573 6.386 1.00 0.00 H new ATOM 293 N PRO A 20 2.188 0.846 8.700 1.00 0.00 N ATOM 294 CA PRO A 20 1.101 1.743 9.168 1.00 0.00 C ATOM 295 C PRO A 20 1.571 3.166 9.465 1.00 0.00 C ATOM 296 O PRO A 20 0.761 4.049 9.742 1.00 0.00 O ATOM 297 CB PRO A 20 0.467 1.065 10.375 1.00 0.00 C ATOM 298 CG PRO A 20 1.302 -0.124 10.750 1.00 0.00 C ATOM 299 CD PRO A 20 2.223 -0.371 9.563 1.00 0.00 C ATOM 0 HA PRO A 20 0.366 1.882 8.375 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.404 1.762 11.211 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.551 0.754 10.142 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.875 0.070 11.657 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.677 -0.995 10.948 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.239 -0.570 9.903 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.897 -1.247 9.002 1.00 0.00 H new ATOM 307 N GLU A 21 2.881 3.293 9.660 1.00 0.00 N ATOM 308 CA GLU A 21 3.485 4.576 9.996 1.00 0.00 C ATOM 309 C GLU A 21 3.251 5.579 8.866 1.00 0.00 C ATOM 310 O GLU A 21 2.599 6.603 9.066 1.00 0.00 O ATOM 311 CB GLU A 21 4.971 4.345 10.240 1.00 0.00 C ATOM 312 CG GLU A 21 5.317 3.171 11.116 1.00 0.00 C ATOM 313 CD GLU A 21 4.426 2.892 12.295 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.071 3.943 12.872 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.972 1.793 12.560 1.00 0.00 O ATOM 0 H GLU A 21 3.544 2.521 9.591 1.00 0.00 H new ATOM 0 HA GLU A 21 3.032 4.994 10.895 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.462 4.212 9.276 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.390 5.245 10.689 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.334 2.279 10.490 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.331 3.318 11.489 1.00 0.00 H new ATOM 322 N ARG A 22 3.577 5.146 7.653 1.00 0.00 N ATOM 323 CA ARG A 22 3.259 5.901 6.452 1.00 0.00 C ATOM 324 C ARG A 22 1.848 5.567 5.971 1.00 0.00 C ATOM 325 O ARG A 22 1.236 6.341 5.237 1.00 0.00 O ATOM 326 CB ARG A 22 4.266 5.631 5.325 1.00 0.00 C ATOM 327 CG ARG A 22 5.188 6.798 5.005 1.00 0.00 C ATOM 328 CD ARG A 22 6.240 6.972 6.048 1.00 0.00 C ATOM 329 NE ARG A 22 7.467 7.533 5.502 1.00 0.00 N ATOM 330 CZ ARG A 22 8.409 6.795 4.912 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.202 5.518 4.607 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.566 7.366 4.573 1.00 0.00 N ATOM 0 H ARG A 22 4.066 4.268 7.478 1.00 0.00 H new ATOM 0 HA ARG A 22 3.316 6.959 6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.874 4.769 5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.717 5.361 4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.660 6.634 4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.602 7.713 4.923 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.864 7.624 6.836 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.456 6.008 6.508 1.00 0.00 H new ATOM 0 HE ARG A 22 7.614 8.540 5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.306 5.081 4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.939 4.975 4.156 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.722 8.355 4.765 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.295 6.813 4.121 1.00 0.00 H new ATOM 346 N GLY A 23 1.427 4.338 6.252 1.00 0.00 N ATOM 347 CA GLY A 23 0.232 3.774 5.641 1.00 0.00 C ATOM 348 C GLY A 23 0.596 2.998 4.379 1.00 0.00 C ATOM 349 O GLY A 23 -0.162 2.977 3.411 1.00 0.00 O ATOM 0 H GLY A 23 1.900 3.712 6.903 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.270 3.114 6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.470 4.571 5.396 1.00 0.00 H new ATOM 353 N GLU A 24 1.821 2.484 4.361 1.00 0.00 N ATOM 354 CA GLU A 24 2.405 1.930 3.145 1.00 0.00 C ATOM 355 C GLU A 24 2.121 0.429 3.065 1.00 0.00 C ATOM 356 O GLU A 24 1.915 -0.222 4.088 1.00 0.00 O ATOM 357 CB GLU A 24 3.902 2.216 3.174 1.00 0.00 C ATOM 358 CG GLU A 24 4.621 2.089 1.857 1.00 0.00 C ATOM 359 CD GLU A 24 5.247 3.329 1.282 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.374 3.554 1.775 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.655 4.121 0.569 1.00 0.00 O ATOM 0 H GLU A 24 2.430 2.440 5.178 1.00 0.00 H new ATOM 0 HA GLU A 24 1.967 2.388 2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.052 3.227 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.368 1.537 3.888 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.405 1.340 1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.914 1.699 1.125 1.00 0.00 H new ATOM 368 N ILE A 25 2.331 -0.124 1.876 1.00 0.00 N ATOM 369 CA ILE A 25 2.396 -1.568 1.696 1.00 0.00 C ATOM 370 C ILE A 25 3.549 -1.921 0.753 1.00 0.00 C ATOM 371 O ILE A 25 3.618 -1.408 -0.362 1.00 0.00 O ATOM 372 CB ILE A 25 1.028 -2.132 1.161 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.151 -1.405 1.858 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.925 -3.668 1.298 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.655 -0.148 1.107 1.00 0.00 C ATOM 0 H ILE A 25 2.460 0.411 1.017 1.00 0.00 H new ATOM 0 HA ILE A 25 2.583 -2.035 2.663 1.00 0.00 H new ATOM 0 HB ILE A 25 0.976 -1.929 0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.980 -2.104 1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.158 -1.115 2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.038 -4.004 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.727 -4.139 0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.014 -3.946 2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.480 0.301 1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.158 0.573 1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.998 -0.432 0.112 1.00 0.00 H new ATOM 387 N VAL A 26 4.545 -2.604 1.308 1.00 0.00 N ATOM 388 CA VAL A 26 5.825 -2.781 0.642 1.00 0.00 C ATOM 389 C VAL A 26 6.012 -4.248 0.241 1.00 0.00 C ATOM 390 O VAL A 26 5.370 -5.133 0.808 1.00 0.00 O ATOM 391 CB VAL A 26 6.982 -2.240 1.502 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.270 -2.062 0.704 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.607 -0.951 2.215 1.00 0.00 C ATOM 0 H VAL A 26 4.486 -3.046 2.225 1.00 0.00 H new ATOM 0 HA VAL A 26 5.834 -2.192 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 26 7.172 -2.999 2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.053 -1.678 1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.579 -3.023 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.099 -1.357 -0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.452 -0.605 2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.346 -0.191 1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.753 -1.132 2.868 1.00 0.00 H new ATOM 403 N CYS A 27 7.139 -4.488 -0.429 1.00 0.00 N ATOM 404 CA CYS A 27 7.525 -5.843 -0.812 1.00 0.00 C ATOM 405 C CYS A 27 8.544 -6.394 0.186 1.00 0.00 C ATOM 406 O CYS A 27 9.637 -5.842 0.326 1.00 0.00 O ATOM 407 CB CYS A 27 8.047 -5.874 -2.241 1.00 0.00 C ATOM 408 SG CYS A 27 8.269 -7.524 -2.949 1.00 0.00 S ATOM 0 H CYS A 27 7.797 -3.764 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 27 6.647 -6.488 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.358 -5.315 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.003 -5.352 -2.272 1.00 0.00 H new ATOM 0 HG CYS A 27 8.027 -7.485 -4.226 1.00 0.00 H new ATOM 413 N ALA A 28 8.321 -7.650 0.567 1.00 0.00 N ATOM 414 CA ALA A 28 9.219 -8.343 1.481 1.00 0.00 C ATOM 415 C ALA A 28 10.228 -9.179 0.697 1.00 0.00 C ATOM 416 O ALA A 28 10.711 -10.203 1.178 1.00 0.00 O ATOM 417 CB ALA A 28 8.418 -9.215 2.444 1.00 0.00 C ATOM 0 H ALA A 28 7.525 -8.207 0.255 1.00 0.00 H new ATOM 0 HA ALA A 28 9.770 -7.606 2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.099 -9.728 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.736 -8.589 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.846 -9.951 1.879 1.00 0.00 H new ATOM 423 N LYS A 29 10.445 -8.793 -0.558 1.00 0.00 N ATOM 424 CA LYS A 29 11.023 -9.703 -1.547 1.00 0.00 C ATOM 425 C LYS A 29 11.969 -8.943 -2.473 1.00 0.00 C ATOM 426 O LYS A 29 13.031 -9.455 -2.838 1.00 0.00 O ATOM 427 CB LYS A 29 9.942 -10.390 -2.378 1.00 0.00 C ATOM 428 CG LYS A 29 9.943 -11.916 -2.260 1.00 0.00 C ATOM 429 CD LYS A 29 11.076 -12.572 -3.027 1.00 0.00 C ATOM 430 CE LYS A 29 12.043 -13.305 -2.195 1.00 0.00 C ATOM 431 NZ LYS A 29 12.643 -12.428 -1.158 1.00 0.00 N ATOM 0 H LYS A 29 10.231 -7.861 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 29 11.576 -10.469 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.967 -10.013 -2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.074 -10.117 -3.425 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.016 -12.193 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.992 -12.303 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.651 -13.261 -3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.609 -11.804 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.547 -14.149 -1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.831 -13.715 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.497 -12.880 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.896 -11.513 -1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.956 -12.277 -0.392 1.00 0.00 H new ATOM 445 N CYS A 30 11.719 -7.638 -2.590 1.00 0.00 N ATOM 446 CA CYS A 30 12.692 -6.705 -3.127 1.00 0.00 C ATOM 447 C CYS A 30 12.812 -5.452 -2.266 1.00 0.00 C ATOM 448 O CYS A 30 13.594 -4.551 -2.586 1.00 0.00 O ATOM 449 CB CYS A 30 12.441 -6.391 -4.593 1.00 0.00 C ATOM 450 SG CYS A 30 10.876 -5.582 -4.980 1.00 0.00 S ATOM 0 H CYS A 30 10.837 -7.206 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 30 13.663 -7.199 -3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.252 -5.756 -4.951 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.493 -7.323 -5.156 1.00 0.00 H new ATOM 0 HG CYS A 30 9.910 -6.184 -4.353 1.00 0.00 H new ATOM 455 N GLY A 31 11.794 -5.255 -1.420 1.00 0.00 N ATOM 456 CA GLY A 31 11.775 -4.104 -0.527 1.00 0.00 C ATOM 457 C GLY A 31 10.861 -3.001 -1.056 1.00 0.00 C ATOM 458 O GLY A 31 10.832 -1.899 -0.496 1.00 0.00 O ATOM 0 H GLY A 31 10.986 -5.872 -1.339 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.438 -4.415 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.787 -3.715 -0.411 1.00 0.00 H new ATOM 462 N TYR A 32 10.437 -3.185 -2.306 1.00 0.00 N ATOM 463 CA TYR A 32 9.763 -2.137 -3.058 1.00 0.00 C ATOM 464 C TYR A 32 8.362 -1.900 -2.492 1.00 0.00 C ATOM 465 O TYR A 32 7.551 -2.828 -2.451 1.00 0.00 O ATOM 466 CB TYR A 32 9.696 -2.475 -4.561 1.00 0.00 C ATOM 467 CG TYR A 32 8.959 -1.451 -5.396 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.461 -0.155 -5.522 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.874 -1.814 -6.198 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.863 0.776 -6.365 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.244 -0.887 -7.026 1.00 0.00 C ATOM 472 CZ TYR A 32 7.760 0.404 -7.123 1.00 0.00 C ATOM 473 OH TYR A 32 7.227 1.331 -7.976 1.00 0.00 O ATOM 0 H TYR A 32 10.552 -4.059 -2.819 1.00 0.00 H new ATOM 0 HA TYR A 32 10.343 -1.220 -2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.711 -2.577 -4.944 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.211 -3.443 -4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.333 0.131 -4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.517 -2.833 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.253 1.781 -6.430 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.364 -1.166 -7.587 1.00 0.00 H new ATOM 0 HH TYR A 32 6.461 0.941 -8.446 1.00 0.00 H new ATOM 483 N VAL A 33 8.002 -0.620 -2.410 1.00 0.00 N ATOM 484 CA VAL A 33 6.647 -0.223 -2.074 1.00 0.00 C ATOM 485 C VAL A 33 5.663 -0.752 -3.123 1.00 0.00 C ATOM 486 O VAL A 33 6.028 -0.941 -4.283 1.00 0.00 O ATOM 487 CB VAL A 33 6.540 1.299 -1.861 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.121 1.742 -1.511 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.529 1.792 -0.816 1.00 0.00 C ATOM 0 H VAL A 33 8.639 0.160 -2.574 1.00 0.00 H new ATOM 0 HA VAL A 33 6.375 -0.676 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 33 6.797 1.758 -2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.101 2.823 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.444 1.468 -2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.803 1.251 -0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.423 2.870 -0.694 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.330 1.298 0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.544 1.562 -1.139 1.00 0.00 H new ATOM 499 N ILE A 34 4.386 -0.639 -2.777 1.00 0.00 N ATOM 500 CA ILE A 34 3.304 -1.012 -3.682 1.00 0.00 C ATOM 501 C ILE A 34 2.360 0.180 -3.858 1.00 0.00 C ATOM 502 O ILE A 34 2.496 0.950 -4.805 1.00 0.00 O ATOM 503 CB ILE A 34 2.566 -2.280 -3.110 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.536 -3.492 -3.171 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.214 -2.577 -3.783 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.753 -4.069 -4.589 1.00 0.00 C ATOM 0 H ILE A 34 4.073 -0.290 -1.871 1.00 0.00 H new ATOM 0 HA ILE A 34 3.694 -1.272 -4.666 1.00 0.00 H new ATOM 0 HB ILE A 34 2.301 -2.073 -2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.501 -3.190 -2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.151 -4.282 -2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.771 -3.465 -3.332 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.545 -1.728 -3.646 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.368 -2.749 -4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.443 -4.911 -4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.799 -4.406 -4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.170 -3.297 -5.236 1.00 0.00 H new ATOM 518 N GLU A 35 1.567 0.427 -2.820 1.00 0.00 N ATOM 519 CA GLU A 35 0.830 1.681 -2.695 1.00 0.00 C ATOM 520 C GLU A 35 0.775 2.107 -1.227 1.00 0.00 C ATOM 521 O GLU A 35 1.272 1.400 -0.352 1.00 0.00 O ATOM 522 CB GLU A 35 -0.563 1.462 -3.269 1.00 0.00 C ATOM 523 CG GLU A 35 -1.521 2.615 -3.126 1.00 0.00 C ATOM 524 CD GLU A 35 -2.835 2.525 -3.852 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.706 2.015 -4.987 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.915 2.730 -3.327 1.00 0.00 O ATOM 0 H GLU A 35 1.418 -0.226 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 35 1.324 2.482 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.465 1.225 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.001 0.589 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.732 2.746 -2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.012 3.518 -3.464 1.00 0.00 H new