USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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 22 HIS : no HE2:sc= -4.72 X(o=-4.9,f=-5!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= -0.211 USER MOD Set 2.1: A 12 CYS SG : rot -161:sc= -1.74! USER MOD Set 2.2: A 14 THR OG1 : rot 144:sc= 1.35 USER MOD Set 2.3: A 17 CYS SG : rot 21:sc= -1.42 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.473 K(o=-0.063,f=-8.1!) USER MOD Set 2.5: A 36 CYS SG : rot -13:sc= 1.28 USER MOD Single : A 20 SER OG : rot 121:sc= 1.28 USER MOD Single : A 26 ASN : amide:sc= -0.0785 K(o=-0.078,f=-0.62) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.726 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.305 3.071 -1.679 1.00 0.00 N ATOM 151 CA CYS A 12 3.199 3.148 -0.232 1.00 0.00 C ATOM 152 C CYS A 12 4.372 2.443 0.475 1.00 0.00 C ATOM 153 O CYS A 12 5.171 1.755 -0.169 1.00 0.00 O ATOM 154 CB CYS A 12 1.889 2.469 0.119 1.00 0.00 C ATOM 155 SG CYS A 12 1.509 1.106 -1.022 1.00 0.00 S ATOM 0 HA CYS A 12 3.231 4.186 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.940 2.086 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.082 3.201 0.093 1.00 0.00 H new ATOM 0 HG CYS A 12 0.243 0.820 -0.950 1.00 0.00 H new ATOM 160 N PRO A 13 4.479 2.593 1.810 1.00 0.00 N ATOM 161 CA PRO A 13 5.561 1.993 2.604 1.00 0.00 C ATOM 162 C PRO A 13 5.670 0.476 2.436 1.00 0.00 C ATOM 163 O PRO A 13 6.771 -0.075 2.455 1.00 0.00 O ATOM 164 CB PRO A 13 5.192 2.337 4.055 1.00 0.00 C ATOM 165 CG PRO A 13 3.770 2.771 4.007 1.00 0.00 C ATOM 166 CD PRO A 13 3.575 3.384 2.656 1.00 0.00 C ATOM 0 HA PRO A 13 6.531 2.378 2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.318 1.473 4.708 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.832 3.128 4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.098 1.925 4.153 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.554 3.490 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.540 3.310 2.323 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.837 4.442 2.650 1.00 0.00 H new ATOM 174 N THR A 14 4.534 -0.191 2.287 1.00 0.00 N ATOM 175 CA THR A 14 4.503 -1.642 2.138 1.00 0.00 C ATOM 176 C THR A 14 5.079 -2.084 0.791 1.00 0.00 C ATOM 177 O THR A 14 4.494 -1.823 -0.257 1.00 0.00 O ATOM 178 CB THR A 14 3.068 -2.172 2.266 1.00 0.00 C ATOM 179 OG1 THR A 14 2.395 -1.493 3.337 1.00 0.00 O ATOM 180 CG2 THR A 14 3.066 -3.674 2.522 1.00 0.00 C ATOM 0 H THR A 14 3.615 0.252 2.266 1.00 0.00 H new ATOM 0 HA THR A 14 5.120 -2.056 2.936 1.00 0.00 H new ATOM 0 HB THR A 14 2.544 -1.983 1.329 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.454 -1.358 3.099 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.038 -4.027 2.609 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.556 -4.185 1.693 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.602 -3.886 3.447 1.00 0.00 H new ATOM 188 N PRO A 15 6.244 -2.754 0.798 1.00 0.00 N ATOM 189 CA PRO A 15 6.913 -3.204 -0.431 1.00 0.00 C ATOM 190 C PRO A 15 6.134 -4.305 -1.141 1.00 0.00 C ATOM 191 O PRO A 15 6.277 -4.508 -2.346 1.00 0.00 O ATOM 192 CB PRO A 15 8.254 -3.750 0.066 1.00 0.00 C ATOM 193 CG PRO A 15 8.422 -3.172 1.425 1.00 0.00 C ATOM 194 CD PRO A 15 7.038 -3.079 1.990 1.00 0.00 C ATOM 0 HA PRO A 15 7.007 -2.397 -1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.250 -4.840 0.098 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.070 -3.454 -0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.058 -3.804 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.895 -2.191 1.379 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.721 -4.015 2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.961 -2.307 2.755 1.00 0.00 H new ATOM 202 N GLY A 16 5.341 -5.037 -0.375 1.00 0.00 N ATOM 203 CA GLY A 16 4.558 -6.118 -0.932 1.00 0.00 C ATOM 204 C GLY A 16 3.254 -5.633 -1.527 1.00 0.00 C ATOM 205 O GLY A 16 2.574 -6.368 -2.245 1.00 0.00 O ATOM 0 H GLY A 16 5.226 -4.900 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.139 -6.626 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.349 -6.852 -0.153 1.00 0.00 H new ATOM 209 N CYS A 17 2.930 -4.382 -1.251 1.00 0.00 N ATOM 210 CA CYS A 17 1.724 -3.765 -1.761 1.00 0.00 C ATOM 211 C CYS A 17 2.019 -3.046 -3.073 1.00 0.00 C ATOM 212 O CYS A 17 3.178 -2.737 -3.373 1.00 0.00 O ATOM 213 CB CYS A 17 1.185 -2.800 -0.707 1.00 0.00 C ATOM 214 SG CYS A 17 -0.418 -2.031 -1.089 1.00 0.00 S ATOM 0 H CYS A 17 3.497 -3.768 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 17 0.969 -4.524 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.094 -3.336 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.920 -2.009 -0.555 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.044 -2.749 -1.974 1.00 0.00 H new ATOM 219 N ASP A 18 0.987 -2.818 -3.867 1.00 0.00 N ATOM 220 CA ASP A 18 1.163 -2.185 -5.166 1.00 0.00 C ATOM 221 C ASP A 18 0.779 -0.713 -5.106 1.00 0.00 C ATOM 222 O ASP A 18 1.198 0.082 -5.947 1.00 0.00 O ATOM 223 CB ASP A 18 0.353 -2.920 -6.243 1.00 0.00 C ATOM 224 CG ASP A 18 -1.048 -2.368 -6.436 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.804 -2.286 -5.449 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.400 -2.021 -7.587 1.00 0.00 O ATOM 0 H ASP A 18 0.023 -3.060 -3.638 1.00 0.00 H new ATOM 0 HA ASP A 18 2.217 -2.247 -5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.890 -2.864 -7.190 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.285 -3.975 -5.977 1.00 0.00 H new ATOM 231 N GLY A 19 0.059 -0.338 -4.056 1.00 0.00 N ATOM 232 CA GLY A 19 -0.280 1.058 -3.854 1.00 0.00 C ATOM 233 C GLY A 19 -1.668 1.415 -4.353 1.00 0.00 C ATOM 234 O GLY A 19 -2.128 2.544 -4.174 1.00 0.00 O ATOM 0 H GLY A 19 -0.296 -0.974 -3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.212 1.292 -2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.454 1.681 -4.365 1.00 0.00 H new ATOM 238 N SER A 20 -2.351 0.457 -4.957 1.00 0.00 N ATOM 239 CA SER A 20 -3.695 0.692 -5.454 1.00 0.00 C ATOM 240 C SER A 20 -4.722 -0.030 -4.592 1.00 0.00 C ATOM 241 O SER A 20 -4.380 -0.917 -3.809 1.00 0.00 O ATOM 242 CB SER A 20 -3.809 0.236 -6.909 1.00 0.00 C ATOM 243 OG SER A 20 -2.560 0.334 -7.569 1.00 0.00 O ATOM 0 H SER A 20 -1.998 -0.487 -5.114 1.00 0.00 H new ATOM 0 HA SER A 20 -3.897 1.762 -5.404 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.164 -0.794 -6.945 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.548 0.846 -7.429 1.00 0.00 H new ATOM 0 HG SER A 20 -2.296 -0.549 -7.902 1.00 0.00 H new ATOM 249 N GLY A 21 -5.975 0.381 -4.720 1.00 0.00 N ATOM 250 CA GLY A 21 -7.045 -0.226 -3.962 1.00 0.00 C ATOM 251 C GLY A 21 -6.955 0.073 -2.483 1.00 0.00 C ATOM 252 O GLY A 21 -6.196 0.939 -2.064 1.00 0.00 O ATOM 0 H GLY A 21 -6.270 1.133 -5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.002 0.130 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.024 -1.305 -4.112 1.00 0.00 H new ATOM 256 N HIS A 22 -7.708 -0.683 -1.705 1.00 0.00 N ATOM 257 CA HIS A 22 -7.721 -0.587 -0.248 1.00 0.00 C ATOM 258 C HIS A 22 -8.160 -1.930 0.313 1.00 0.00 C ATOM 259 O HIS A 22 -8.917 -2.645 -0.343 1.00 0.00 O ATOM 260 CB HIS A 22 -8.699 0.501 0.238 1.00 0.00 C ATOM 261 CG HIS A 22 -8.101 1.858 0.487 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.110 2.451 1.731 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.532 2.763 -0.348 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.579 3.655 1.648 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.217 3.869 0.399 1.00 0.00 N ATOM 0 H HIS A 22 -8.341 -1.395 -2.070 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.721 -0.321 0.095 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.493 0.605 -0.502 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.166 0.156 1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.472 2.024 2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.359 2.636 -1.406 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.461 4.350 2.467 1.00 0.00 H new ATOM 274 N ILE A 23 -7.795 -2.229 1.557 1.00 0.00 N ATOM 275 CA ILE A 23 -8.296 -3.438 2.209 1.00 0.00 C ATOM 276 C ILE A 23 -9.798 -3.290 2.402 1.00 0.00 C ATOM 277 O ILE A 23 -10.554 -4.260 2.383 1.00 0.00 O ATOM 278 CB ILE A 23 -7.580 -3.715 3.560 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.020 -5.141 3.578 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.503 -3.491 4.755 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.079 -6.215 3.441 1.00 0.00 C ATOM 0 H ILE A 23 -7.166 -1.663 2.126 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.084 -4.298 1.574 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.758 -3.004 3.648 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.299 -5.249 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.477 -5.296 4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.960 -3.696 5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.848 -2.457 4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.361 -4.159 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.606 -7.197 3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.787 -6.135 4.266 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.607 -6.087 2.496 1.00 0.00 H new ATOM 293 N THR A 24 -10.210 -2.036 2.421 1.00 0.00 N ATOM 294 CA THR A 24 -11.596 -1.658 2.449 1.00 0.00 C ATOM 295 C THR A 24 -12.356 -2.193 1.240 1.00 0.00 C ATOM 296 O THR A 24 -13.328 -2.937 1.373 1.00 0.00 O ATOM 297 CB THR A 24 -11.690 -0.135 2.437 1.00 0.00 C ATOM 298 OG1 THR A 24 -10.545 0.426 3.091 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.954 0.319 3.107 1.00 0.00 C ATOM 0 H THR A 24 -9.571 -1.241 2.417 1.00 0.00 H new ATOM 0 HA THR A 24 -12.041 -2.080 3.350 1.00 0.00 H new ATOM 0 HB THR A 24 -11.711 0.210 1.403 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.608 1.404 3.080 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.004 1.408 3.089 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.814 -0.093 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.963 -0.028 4.140 1.00 0.00 H new ATOM 307 N GLY A 25 -11.936 -1.748 0.066 1.00 0.00 N ATOM 308 CA GLY A 25 -12.610 -2.119 -1.162 1.00 0.00 C ATOM 309 C GLY A 25 -13.541 -1.023 -1.642 1.00 0.00 C ATOM 310 O GLY A 25 -14.569 -1.296 -2.259 1.00 0.00 O ATOM 0 H GLY A 25 -11.133 -1.131 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.870 -2.332 -1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.178 -3.036 -1.003 1.00 0.00 H new ATOM 314 N ASN A 26 -13.233 0.215 -1.266 1.00 0.00 N ATOM 315 CA ASN A 26 -14.097 1.351 -1.574 1.00 0.00 C ATOM 316 C ASN A 26 -13.352 2.432 -2.350 1.00 0.00 C ATOM 317 O ASN A 26 -13.899 3.505 -2.606 1.00 0.00 O ATOM 318 CB ASN A 26 -14.637 1.957 -0.279 1.00 0.00 C ATOM 319 CG ASN A 26 -15.928 1.313 0.172 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.810 1.025 -0.636 1.00 0.00 O ATOM 321 ND2 ASN A 26 -16.057 1.108 1.469 1.00 0.00 N ATOM 0 H ASN A 26 -12.390 0.458 -0.746 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.915 0.983 -2.193 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.889 1.851 0.507 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.799 3.025 -0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.914 0.695 1.837 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.300 1.362 2.103 1.00 0.00 H new ATOM 328 N TYR A 27 -12.073 2.203 -2.619 1.00 0.00 N ATOM 329 CA TYR A 27 -11.241 3.218 -3.247 1.00 0.00 C ATOM 330 C TYR A 27 -10.559 2.676 -4.497 1.00 0.00 C ATOM 331 O TYR A 27 -10.620 1.479 -4.781 1.00 0.00 O ATOM 332 CB TYR A 27 -10.182 3.702 -2.258 1.00 0.00 C ATOM 333 CG TYR A 27 -10.737 4.466 -1.075 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.266 3.796 0.021 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.724 5.856 -1.050 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.764 4.486 1.107 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.215 6.554 0.036 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.739 5.865 1.109 1.00 0.00 C ATOM 339 OH TYR A 27 -12.224 6.556 2.195 1.00 0.00 O ATOM 0 H TYR A 27 -11.592 1.327 -2.413 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.883 4.049 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.625 2.841 -1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.472 4.339 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.288 2.716 0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.323 6.399 -1.893 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.171 3.949 1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.189 7.634 0.045 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.132 7.519 2.038 1.00 0.00 H new ATOM 349 N ALA A 28 -9.856 3.552 -5.199 1.00 0.00 N ATOM 350 CA ALA A 28 -9.119 3.167 -6.390 1.00 0.00 C ATOM 351 C ALA A 28 -7.644 2.961 -6.065 1.00 0.00 C ATOM 352 O ALA A 28 -7.002 2.061 -6.609 1.00 0.00 O ATOM 353 CB ALA A 28 -9.281 4.217 -7.479 1.00 0.00 C ATOM 0 H ALA A 28 -9.781 4.541 -4.961 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.526 2.224 -6.755 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.722 3.912 -8.364 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.336 4.318 -7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.901 5.174 -7.121 1.00 0.00 H new ATOM 359 N SER A 29 -7.103 3.798 -5.184 1.00 0.00 N ATOM 360 CA SER A 29 -5.689 3.712 -4.817 1.00 0.00 C ATOM 361 C SER A 29 -5.406 4.457 -3.517 1.00 0.00 C ATOM 362 O SER A 29 -6.268 5.169 -3.003 1.00 0.00 O ATOM 363 CB SER A 29 -4.824 4.283 -5.944 1.00 0.00 C ATOM 364 OG SER A 29 -5.568 5.183 -6.747 1.00 0.00 O ATOM 0 H SER A 29 -7.618 4.541 -4.712 1.00 0.00 H new ATOM 0 HA SER A 29 -5.443 2.661 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.960 4.796 -5.521 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.441 3.470 -6.561 1.00 0.00 H new ATOM 0 HG SER A 29 -4.995 5.536 -7.459 1.00 0.00 H new ATOM 370 N HIS A 30 -4.186 4.307 -3.011 1.00 0.00 N ATOM 371 CA HIS A 30 -3.745 5.024 -1.821 1.00 0.00 C ATOM 372 C HIS A 30 -2.296 5.477 -1.996 1.00 0.00 C ATOM 373 O HIS A 30 -1.808 5.572 -3.124 1.00 0.00 O ATOM 374 CB HIS A 30 -3.884 4.155 -0.564 1.00 0.00 C ATOM 375 CG HIS A 30 -3.242 2.810 -0.669 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.810 1.724 -1.308 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.039 2.390 -0.216 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.945 0.704 -1.226 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.873 1.072 -0.577 1.00 0.00 N ATOM 0 H HIS A 30 -3.480 3.689 -3.411 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.382 5.899 -1.693 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.447 4.687 0.281 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.943 4.022 -0.344 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.724 1.703 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.329 2.988 0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.110 -0.281 -1.637 1.00 0.00 H new ATOM 387 N ARG A 31 -1.598 5.717 -0.886 1.00 0.00 N ATOM 388 CA ARG A 31 -0.197 6.129 -0.940 1.00 0.00 C ATOM 389 C ARG A 31 0.538 5.777 0.347 1.00 0.00 C ATOM 390 O ARG A 31 1.767 5.762 0.385 1.00 0.00 O ATOM 391 CB ARG A 31 -0.073 7.635 -1.199 1.00 0.00 C ATOM 392 CG ARG A 31 -1.229 8.460 -0.660 1.00 0.00 C ATOM 393 CD ARG A 31 -1.301 9.820 -1.337 1.00 0.00 C ATOM 394 NE ARG A 31 -1.246 9.714 -2.794 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.400 10.742 -3.626 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.592 11.966 -3.148 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.352 10.538 -4.935 1.00 0.00 N ATOM 0 H ARG A 31 -1.978 5.634 0.057 1.00 0.00 H new ATOM 0 HA ARG A 31 0.261 5.585 -1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.854 7.994 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.007 7.802 -2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.165 7.924 -0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.113 8.593 0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.224 10.321 -1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.477 10.442 -0.988 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.079 8.793 -3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.622 12.121 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.710 12.751 -3.789 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.198 9.598 -5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.469 11.321 -5.578 1.00 0.00 H new ATOM 411 N SER A 32 -0.207 5.541 1.412 1.00 0.00 N ATOM 412 CA SER A 32 0.391 5.228 2.698 1.00 0.00 C ATOM 413 C SER A 32 -0.213 3.948 3.268 1.00 0.00 C ATOM 414 O SER A 32 -1.078 3.334 2.640 1.00 0.00 O ATOM 415 CB SER A 32 0.184 6.399 3.662 1.00 0.00 C ATOM 416 OG SER A 32 0.143 7.636 2.965 1.00 0.00 O ATOM 0 H SER A 32 -1.227 5.560 1.412 1.00 0.00 H new ATOM 0 HA SER A 32 1.461 5.067 2.564 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.745 6.259 4.215 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.991 6.418 4.395 1.00 0.00 H new ATOM 0 HG SER A 32 0.008 8.367 3.604 1.00 0.00 H new ATOM 422 N LEU A 33 0.208 3.569 4.475 1.00 0.00 N ATOM 423 CA LEU A 33 -0.289 2.360 5.127 1.00 0.00 C ATOM 424 C LEU A 33 -1.675 2.579 5.723 1.00 0.00 C ATOM 425 O LEU A 33 -2.103 1.854 6.623 1.00 0.00 O ATOM 426 CB LEU A 33 0.676 1.927 6.228 1.00 0.00 C ATOM 427 CG LEU A 33 1.476 0.671 5.917 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.727 0.611 6.776 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.620 -0.569 6.127 1.00 0.00 C ATOM 0 H LEU A 33 0.896 4.086 5.022 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.361 1.579 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.370 2.744 6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.109 1.762 7.144 1.00 0.00 H new ATOM 0 HG LEU A 33 1.781 0.704 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.287 -0.294 6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.348 1.484 6.576 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.445 0.599 7.829 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.207 -1.459 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.286 -0.609 7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.247 -0.529 5.468 1.00 0.00 H new ATOM 441 N SER A 34 -2.389 3.549 5.179 1.00 0.00 N ATOM 442 CA SER A 34 -3.734 3.860 5.618 1.00 0.00 C ATOM 443 C SER A 34 -4.731 2.875 5.024 1.00 0.00 C ATOM 444 O SER A 34 -5.793 2.619 5.597 1.00 0.00 O ATOM 445 CB SER A 34 -4.085 5.275 5.176 1.00 0.00 C ATOM 446 OG SER A 34 -2.949 5.927 4.623 1.00 0.00 O ATOM 0 H SER A 34 -2.051 4.142 4.421 1.00 0.00 H new ATOM 0 HA SER A 34 -3.782 3.786 6.704 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.886 5.242 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.459 5.845 6.027 1.00 0.00 H new ATOM 0 HG SER A 34 -3.196 6.833 4.344 1.00 0.00 H new ATOM 452 N GLY A 35 -4.392 2.342 3.856 1.00 0.00 N ATOM 453 CA GLY A 35 -5.290 1.433 3.183 1.00 0.00 C ATOM 454 C GLY A 35 -4.576 0.436 2.302 1.00 0.00 C ATOM 455 O GLY A 35 -5.082 0.088 1.238 1.00 0.00 O ATOM 0 H GLY A 35 -3.515 2.524 3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.878 0.895 3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.991 2.007 2.577 1.00 0.00 H new ATOM 459 N CYS A 36 -3.451 -0.074 2.782 1.00 0.00 N ATOM 460 CA CYS A 36 -2.714 -1.115 2.077 1.00 0.00 C ATOM 461 C CYS A 36 -3.478 -2.439 2.132 1.00 0.00 C ATOM 462 O CYS A 36 -3.517 -3.098 3.173 1.00 0.00 O ATOM 463 CB CYS A 36 -1.329 -1.299 2.708 1.00 0.00 C ATOM 464 SG CYS A 36 -0.061 -0.125 2.128 1.00 0.00 S ATOM 0 H CYS A 36 -3.026 0.218 3.662 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.600 -0.812 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.423 -1.205 3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.985 -2.313 2.505 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.494 0.494 1.070 1.00 0.00 H new ATOM 469 N PRO A 37 -4.056 -2.881 1.005 1.00 0.00 N ATOM 470 CA PRO A 37 -4.768 -4.151 0.939 1.00 0.00 C ATOM 471 C PRO A 37 -3.801 -5.319 0.756 1.00 0.00 C ATOM 472 O PRO A 37 -4.194 -6.485 0.757 1.00 0.00 O ATOM 473 CB PRO A 37 -5.658 -3.967 -0.284 1.00 0.00 C ATOM 474 CG PRO A 37 -4.852 -3.108 -1.198 1.00 0.00 C ATOM 475 CD PRO A 37 -4.030 -2.205 -0.308 1.00 0.00 C ATOM 0 HA PRO A 37 -5.324 -4.386 1.846 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.901 -4.923 -0.747 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.603 -3.491 -0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.210 -3.714 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.497 -2.525 -1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.012 -2.096 -0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.457 -1.204 -0.251 1.00 0.00 H new ATOM 483 N ARG A 38 -2.525 -4.983 0.636 1.00 0.00 N ATOM 484 CA ARG A 38 -1.475 -5.975 0.498 1.00 0.00 C ATOM 485 C ARG A 38 -0.459 -5.819 1.620 1.00 0.00 C ATOM 486 O ARG A 38 0.685 -6.267 1.501 1.00 0.00 O ATOM 487 CB ARG A 38 -0.776 -5.829 -0.850 1.00 0.00 C ATOM 488 CG ARG A 38 -1.408 -6.638 -1.959 1.00 0.00 C ATOM 489 CD ARG A 38 -1.126 -6.011 -3.309 1.00 0.00 C ATOM 490 NE ARG A 38 -2.261 -6.134 -4.216 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.144 -6.264 -5.534 1.00 0.00 C ATOM 492 NH1 ARG A 38 -0.942 -6.279 -6.099 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.230 -6.390 -6.285 1.00 0.00 N ATOM 0 H ARG A 38 -2.192 -4.019 0.632 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.927 -6.965 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.776 -4.777 -1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.266 -6.130 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.021 -7.657 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.484 -6.702 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.881 -4.957 -3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.253 -6.487 -3.755 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.199 -6.119 -3.816 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.106 -6.191 -5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.855 -6.379 -7.110 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.153 -6.387 -5.851 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.142 -6.490 -7.296 1.00 0.00 H new