USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 34 SER OG : rot 180:sc= -0.407 USER MOD Set 2.1: A 24 THR OG1 : rot -166:sc= 0.906 USER MOD Set 2.2: A 26 ASN : amide:sc= 1.05 K(o=2,f=0.69) USER MOD Set 3.1: A 12 CYS SG : rot -154:sc= -0.78 USER MOD Set 3.2: A 14 THR OG1 : rot 155:sc= 1.45 USER MOD Set 3.3: A 17 CYS SG : rot -151:sc= -0.458 USER MOD Set 3.4: A 30 HIS : no HE2:sc= -0.584 K(o=-2,f=-4.2) USER MOD Set 3.5: A 36 CYS SG : rot -29:sc= -1.61! USER MOD Single : A 20 SER OG : rot 77:sc= 1.22 USER MOD Single : A 22 HIS : no HD1:sc= -6.5! C(o=-6.5!,f=-6.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.427 3.392 -1.588 1.00 0.00 N ATOM 151 CA CYS A 12 3.203 3.418 -0.158 1.00 0.00 C ATOM 152 C CYS A 12 4.396 2.786 0.569 1.00 0.00 C ATOM 153 O CYS A 12 5.324 2.274 -0.071 1.00 0.00 O ATOM 154 CB CYS A 12 1.920 2.644 0.150 1.00 0.00 C ATOM 155 SG CYS A 12 2.073 0.858 -0.141 1.00 0.00 S ATOM 0 HA CYS A 12 3.100 4.447 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.642 2.813 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.110 3.037 -0.464 1.00 0.00 H new ATOM 0 HG CYS A 12 0.900 0.357 -0.392 1.00 0.00 H new ATOM 160 N PRO A 13 4.404 2.823 1.915 1.00 0.00 N ATOM 161 CA PRO A 13 5.477 2.231 2.724 1.00 0.00 C ATOM 162 C PRO A 13 5.583 0.715 2.547 1.00 0.00 C ATOM 163 O PRO A 13 6.632 0.122 2.808 1.00 0.00 O ATOM 164 CB PRO A 13 5.063 2.560 4.164 1.00 0.00 C ATOM 165 CG PRO A 13 3.604 2.837 4.089 1.00 0.00 C ATOM 166 CD PRO A 13 3.391 3.480 2.758 1.00 0.00 C ATOM 0 HA PRO A 13 6.453 2.622 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.273 1.727 4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.610 3.423 4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.024 1.918 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.287 3.494 4.898 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.381 3.311 2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.538 4.559 2.801 1.00 0.00 H new ATOM 174 N THR A 14 4.475 0.100 2.164 1.00 0.00 N ATOM 175 CA THR A 14 4.392 -1.349 2.025 1.00 0.00 C ATOM 176 C THR A 14 5.041 -1.842 0.726 1.00 0.00 C ATOM 177 O THR A 14 4.554 -1.570 -0.370 1.00 0.00 O ATOM 178 CB THR A 14 2.921 -1.811 2.091 1.00 0.00 C ATOM 179 OG1 THR A 14 2.353 -1.427 3.353 1.00 0.00 O ATOM 180 CG2 THR A 14 2.806 -3.317 1.922 1.00 0.00 C ATOM 0 H THR A 14 3.608 0.589 1.941 1.00 0.00 H new ATOM 0 HA THR A 14 4.946 -1.786 2.856 1.00 0.00 H new ATOM 0 HB THR A 14 2.378 -1.333 1.275 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.381 -1.339 3.261 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.757 -3.610 1.973 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.217 -3.607 0.955 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.361 -3.816 2.716 1.00 0.00 H new ATOM 188 N PRO A 15 6.171 -2.561 0.836 1.00 0.00 N ATOM 189 CA PRO A 15 6.910 -3.079 -0.325 1.00 0.00 C ATOM 190 C PRO A 15 6.136 -4.156 -1.084 1.00 0.00 C ATOM 191 O PRO A 15 6.344 -4.356 -2.283 1.00 0.00 O ATOM 192 CB PRO A 15 8.177 -3.682 0.295 1.00 0.00 C ATOM 193 CG PRO A 15 8.276 -3.063 1.641 1.00 0.00 C ATOM 194 CD PRO A 15 6.861 -2.877 2.095 1.00 0.00 C ATOM 0 HA PRO A 15 7.103 -2.295 -1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.105 -4.767 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.057 -3.458 -0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.829 -3.703 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.804 -2.110 1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.462 -3.777 2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.769 -2.071 2.823 1.00 0.00 H new ATOM 202 N GLY A 16 5.297 -4.894 -0.367 1.00 0.00 N ATOM 203 CA GLY A 16 4.561 -5.984 -0.975 1.00 0.00 C ATOM 204 C GLY A 16 3.244 -5.542 -1.585 1.00 0.00 C ATOM 205 O GLY A 16 2.479 -6.363 -2.090 1.00 0.00 O ATOM 0 H GLY A 16 5.114 -4.756 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.177 -6.444 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.368 -6.749 -0.223 1.00 0.00 H new ATOM 209 N CYS A 17 2.969 -4.247 -1.524 1.00 0.00 N ATOM 210 CA CYS A 17 1.729 -3.704 -2.054 1.00 0.00 C ATOM 211 C CYS A 17 1.769 -3.569 -3.573 1.00 0.00 C ATOM 212 O CYS A 17 2.840 -3.418 -4.170 1.00 0.00 O ATOM 213 CB CYS A 17 1.470 -2.334 -1.454 1.00 0.00 C ATOM 214 SG CYS A 17 0.084 -2.257 -0.283 1.00 0.00 S ATOM 0 H CYS A 17 3.591 -3.552 -1.111 1.00 0.00 H new ATOM 0 HA CYS A 17 0.932 -4.399 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.374 -2.000 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.281 -1.629 -2.264 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.438 -1.067 -0.306 1.00 0.00 H new ATOM 219 N ASP A 18 0.589 -3.442 -4.157 1.00 0.00 N ATOM 220 CA ASP A 18 0.459 -3.148 -5.576 1.00 0.00 C ATOM 221 C ASP A 18 0.310 -1.642 -5.779 1.00 0.00 C ATOM 222 O ASP A 18 0.810 -1.083 -6.754 1.00 0.00 O ATOM 223 CB ASP A 18 -0.743 -3.888 -6.167 1.00 0.00 C ATOM 224 CG ASP A 18 -2.036 -3.127 -5.975 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.448 -2.934 -4.814 1.00 0.00 O ATOM 226 OD2 ASP A 18 -2.627 -2.692 -6.982 1.00 0.00 O ATOM 0 H ASP A 18 -0.300 -3.539 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 18 1.357 -3.488 -6.092 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.577 -4.055 -7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.829 -4.869 -5.700 1.00 0.00 H new ATOM 231 N GLY A 19 -0.315 -0.979 -4.808 1.00 0.00 N ATOM 232 CA GLY A 19 -0.433 0.466 -4.843 1.00 0.00 C ATOM 233 C GLY A 19 -1.777 0.956 -5.358 1.00 0.00 C ATOM 234 O GLY A 19 -2.119 2.126 -5.183 1.00 0.00 O ATOM 0 H GLY A 19 -0.743 -1.421 -3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.273 0.859 -3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.358 0.871 -5.474 1.00 0.00 H new ATOM 238 N SER A 20 -2.533 0.088 -6.010 1.00 0.00 N ATOM 239 CA SER A 20 -3.800 0.491 -6.599 1.00 0.00 C ATOM 240 C SER A 20 -4.974 -0.229 -5.940 1.00 0.00 C ATOM 241 O SER A 20 -5.540 -1.170 -6.501 1.00 0.00 O ATOM 242 CB SER A 20 -3.780 0.208 -8.101 1.00 0.00 C ATOM 243 OG SER A 20 -2.646 -0.566 -8.450 1.00 0.00 O ATOM 0 H SER A 20 -2.294 -0.894 -6.145 1.00 0.00 H new ATOM 0 HA SER A 20 -3.932 1.560 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.689 -0.320 -8.389 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.769 1.148 -8.653 1.00 0.00 H new ATOM 0 HG SER A 20 -2.798 -1.501 -8.199 1.00 0.00 H new ATOM 249 N GLY A 21 -5.351 0.233 -4.758 1.00 0.00 N ATOM 250 CA GLY A 21 -6.475 -0.348 -4.062 1.00 0.00 C ATOM 251 C GLY A 21 -6.429 -0.082 -2.575 1.00 0.00 C ATOM 252 O GLY A 21 -5.558 0.642 -2.096 1.00 0.00 O ATOM 0 H GLY A 21 -4.895 1.003 -4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.401 0.055 -4.472 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.491 -1.424 -4.236 1.00 0.00 H new ATOM 256 N HIS A 22 -7.340 -0.706 -1.852 1.00 0.00 N ATOM 257 CA HIS A 22 -7.413 -0.626 -0.396 1.00 0.00 C ATOM 258 C HIS A 22 -7.908 -1.954 0.143 1.00 0.00 C ATOM 259 O HIS A 22 -8.403 -2.785 -0.616 1.00 0.00 O ATOM 260 CB HIS A 22 -8.374 0.480 0.068 1.00 0.00 C ATOM 261 CG HIS A 22 -7.748 1.811 0.371 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.967 2.477 1.559 1.00 0.00 N ATOM 263 CD2 HIS A 22 -6.964 2.628 -0.368 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.354 3.641 1.530 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.738 3.763 0.374 1.00 0.00 N ATOM 0 H HIS A 22 -8.065 -1.294 -2.263 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.417 -0.393 -0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.131 0.624 -0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.892 0.132 0.962 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.585 2.426 -1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.356 4.374 2.323 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.184 4.567 0.077 1.00 0.00 H new ATOM 274 N ILE A 23 -7.934 -2.088 1.457 1.00 0.00 N ATOM 275 CA ILE A 23 -8.537 -3.252 2.082 1.00 0.00 C ATOM 276 C ILE A 23 -10.048 -3.042 2.192 1.00 0.00 C ATOM 277 O ILE A 23 -10.834 -3.974 2.020 1.00 0.00 O ATOM 278 CB ILE A 23 -7.910 -3.526 3.476 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.812 -4.589 3.366 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.957 -3.957 4.496 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.242 -5.841 2.630 1.00 0.00 C ATOM 0 H ILE A 23 -7.546 -1.408 2.110 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.343 -4.128 1.463 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.473 -2.591 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.951 -4.157 2.856 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.484 -4.863 4.369 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.476 -4.138 5.457 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.703 -3.170 4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.442 -4.871 4.155 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.411 -6.545 2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.083 -6.299 3.151 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.542 -5.581 1.615 1.00 0.00 H new ATOM 293 N THR A 24 -10.437 -1.794 2.439 1.00 0.00 N ATOM 294 CA THR A 24 -11.841 -1.425 2.581 1.00 0.00 C ATOM 295 C THR A 24 -12.649 -1.739 1.318 1.00 0.00 C ATOM 296 O THR A 24 -13.813 -2.132 1.401 1.00 0.00 O ATOM 297 CB THR A 24 -11.994 0.075 2.939 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.379 0.422 3.041 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.333 0.967 1.902 1.00 0.00 C ATOM 0 H THR A 24 -9.790 -1.013 2.546 1.00 0.00 H new ATOM 0 HA THR A 24 -12.239 -2.028 3.398 1.00 0.00 H new ATOM 0 HB THR A 24 -11.500 0.233 3.898 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.472 1.398 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.461 2.012 2.186 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.270 0.733 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.794 0.797 0.929 1.00 0.00 H new ATOM 307 N GLY A 25 -12.034 -1.573 0.152 1.00 0.00 N ATOM 308 CA GLY A 25 -12.736 -1.820 -1.094 1.00 0.00 C ATOM 309 C GLY A 25 -13.517 -0.603 -1.554 1.00 0.00 C ATOM 310 O GLY A 25 -14.424 -0.707 -2.378 1.00 0.00 O ATOM 0 H GLY A 25 -11.065 -1.273 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.019 -2.104 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.417 -2.662 -0.966 1.00 0.00 H new ATOM 314 N ASN A 26 -13.230 0.535 -0.939 1.00 0.00 N ATOM 315 CA ASN A 26 -13.950 1.769 -1.228 1.00 0.00 C ATOM 316 C ASN A 26 -13.080 2.754 -1.999 1.00 0.00 C ATOM 317 O ASN A 26 -13.498 3.880 -2.259 1.00 0.00 O ATOM 318 CB ASN A 26 -14.418 2.422 0.074 1.00 0.00 C ATOM 319 CG ASN A 26 -15.739 1.864 0.550 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.805 2.248 0.067 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.676 0.950 1.505 1.00 0.00 N ATOM 0 H ASN A 26 -12.500 0.631 -0.233 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.811 1.512 -1.844 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.663 2.272 0.846 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.512 3.498 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.533 0.534 1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.771 0.662 1.876 1.00 0.00 H new ATOM 328 N TYR A 27 -11.845 2.364 -2.293 1.00 0.00 N ATOM 329 CA TYR A 27 -10.905 3.260 -2.950 1.00 0.00 C ATOM 330 C TYR A 27 -10.318 2.627 -4.207 1.00 0.00 C ATOM 331 O TYR A 27 -10.436 1.419 -4.418 1.00 0.00 O ATOM 332 CB TYR A 27 -9.776 3.629 -1.988 1.00 0.00 C ATOM 333 CG TYR A 27 -10.185 4.623 -0.921 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.909 4.220 0.196 1.00 0.00 C ATOM 335 CD2 TYR A 27 -9.848 5.965 -1.036 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.287 5.128 1.165 1.00 0.00 C ATOM 337 CE2 TYR A 27 -10.221 6.878 -0.068 1.00 0.00 C ATOM 338 CZ TYR A 27 -10.940 6.456 1.029 1.00 0.00 C ATOM 339 OH TYR A 27 -11.307 7.363 1.998 1.00 0.00 O ATOM 0 H TYR A 27 -11.474 1.437 -2.087 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.449 4.158 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.410 2.722 -1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.945 4.044 -2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.180 3.180 0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.286 6.300 -1.895 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.852 4.800 2.025 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.950 7.918 -0.171 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.984 8.255 1.751 1.00 0.00 H new ATOM 349 N ALA A 28 -9.665 3.441 -5.023 1.00 0.00 N ATOM 350 CA ALA A 28 -9.049 2.963 -6.254 1.00 0.00 C ATOM 351 C ALA A 28 -7.532 2.878 -6.113 1.00 0.00 C ATOM 352 O ALA A 28 -6.867 2.158 -6.859 1.00 0.00 O ATOM 353 CB ALA A 28 -9.425 3.870 -7.416 1.00 0.00 C ATOM 0 H ALA A 28 -9.547 4.440 -4.855 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.424 1.959 -6.454 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.959 3.502 -8.330 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.508 3.875 -7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.078 4.883 -7.214 1.00 0.00 H new ATOM 359 N SER A 29 -6.984 3.635 -5.171 1.00 0.00 N ATOM 360 CA SER A 29 -5.547 3.670 -4.957 1.00 0.00 C ATOM 361 C SER A 29 -5.235 4.145 -3.542 1.00 0.00 C ATOM 362 O SER A 29 -6.149 4.494 -2.795 1.00 0.00 O ATOM 363 CB SER A 29 -4.894 4.591 -5.986 1.00 0.00 C ATOM 364 OG SER A 29 -5.618 5.806 -6.115 1.00 0.00 O ATOM 0 H SER A 29 -7.518 4.235 -4.542 1.00 0.00 H new ATOM 0 HA SER A 29 -5.144 2.664 -5.078 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.868 4.805 -5.688 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.847 4.088 -6.952 1.00 0.00 H new ATOM 0 HG SER A 29 -5.179 6.379 -6.778 1.00 0.00 H new ATOM 370 N HIS A 30 -3.953 4.159 -3.180 1.00 0.00 N ATOM 371 CA HIS A 30 -3.530 4.623 -1.860 1.00 0.00 C ATOM 372 C HIS A 30 -2.044 4.972 -1.877 1.00 0.00 C ATOM 373 O HIS A 30 -1.346 4.671 -2.846 1.00 0.00 O ATOM 374 CB HIS A 30 -3.819 3.555 -0.798 1.00 0.00 C ATOM 375 CG HIS A 30 -2.896 2.380 -0.835 1.00 0.00 C ATOM 376 ND1 HIS A 30 -2.908 1.429 -1.837 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.920 2.006 0.030 1.00 0.00 C ATOM 378 CE1 HIS A 30 -1.961 0.528 -1.554 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.350 0.842 -0.441 1.00 0.00 N ATOM 0 H HIS A 30 -3.189 3.854 -3.783 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.096 5.520 -1.607 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.761 4.016 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.842 3.202 -0.925 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.528 1.416 -2.647 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.638 2.529 0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.733 -0.337 -2.159 1.00 0.00 H new ATOM 387 N ARG A 31 -1.561 5.589 -0.804 1.00 0.00 N ATOM 388 CA ARG A 31 -0.154 5.965 -0.715 1.00 0.00 C ATOM 389 C ARG A 31 0.356 5.880 0.725 1.00 0.00 C ATOM 390 O ARG A 31 1.415 6.416 1.051 1.00 0.00 O ATOM 391 CB ARG A 31 0.058 7.383 -1.256 1.00 0.00 C ATOM 392 CG ARG A 31 -1.071 8.344 -0.919 1.00 0.00 C ATOM 393 CD ARG A 31 -0.988 9.609 -1.755 1.00 0.00 C ATOM 394 NE ARG A 31 0.097 10.481 -1.314 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.079 11.680 -0.766 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.300 12.166 -0.591 1.00 0.00 N ATOM 397 NH2 ARG A 31 0.976 12.391 -0.390 1.00 0.00 N ATOM 0 H ARG A 31 -2.119 5.838 0.012 1.00 0.00 H new ATOM 0 HA ARG A 31 0.414 5.260 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.991 7.779 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.171 7.335 -2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.030 7.855 -1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.028 8.602 0.139 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.838 9.344 -2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.934 10.147 -1.695 1.00 0.00 H new ATOM 0 HE ARG A 31 1.054 10.148 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.112 11.620 -0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.427 13.086 -0.170 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.916 12.018 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.847 13.311 0.031 1.00 0.00 H new ATOM 411 N SER A 32 -0.396 5.205 1.582 1.00 0.00 N ATOM 412 CA SER A 32 -0.009 5.050 2.978 1.00 0.00 C ATOM 413 C SER A 32 -0.544 3.736 3.533 1.00 0.00 C ATOM 414 O SER A 32 -1.385 3.090 2.904 1.00 0.00 O ATOM 415 CB SER A 32 -0.532 6.229 3.806 1.00 0.00 C ATOM 416 OG SER A 32 -1.462 7.007 3.063 1.00 0.00 O ATOM 0 H SER A 32 -1.278 4.756 1.336 1.00 0.00 H new ATOM 0 HA SER A 32 1.079 5.035 3.039 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.008 5.857 4.713 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.303 6.856 4.118 1.00 0.00 H new ATOM 0 HG SER A 32 -1.781 7.751 3.615 1.00 0.00 H new ATOM 422 N LEU A 33 -0.076 3.361 4.722 1.00 0.00 N ATOM 423 CA LEU A 33 -0.479 2.108 5.357 1.00 0.00 C ATOM 424 C LEU A 33 -1.866 2.220 5.990 1.00 0.00 C ATOM 425 O LEU A 33 -2.269 1.369 6.784 1.00 0.00 O ATOM 426 CB LEU A 33 0.537 1.722 6.435 1.00 0.00 C ATOM 427 CG LEU A 33 1.490 0.592 6.057 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.789 0.714 6.837 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.843 -0.760 6.312 1.00 0.00 C ATOM 0 H LEU A 33 0.587 3.911 5.268 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.515 1.341 4.584 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.127 2.603 6.688 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.005 1.432 7.335 1.00 0.00 H new ATOM 0 HG LEU A 33 1.714 0.670 4.993 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.459 -0.099 6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.262 1.669 6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.579 0.659 7.905 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.538 -1.554 6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.591 -0.849 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.064 -0.848 5.714 1.00 0.00 H new ATOM 441 N SER A 34 -2.595 3.262 5.624 1.00 0.00 N ATOM 442 CA SER A 34 -3.936 3.481 6.139 1.00 0.00 C ATOM 443 C SER A 34 -4.948 2.606 5.409 1.00 0.00 C ATOM 444 O SER A 34 -6.068 2.399 5.882 1.00 0.00 O ATOM 445 CB SER A 34 -4.308 4.949 5.975 1.00 0.00 C ATOM 446 OG SER A 34 -3.185 5.709 5.550 1.00 0.00 O ATOM 0 H SER A 34 -2.277 3.974 4.967 1.00 0.00 H new ATOM 0 HA SER A 34 -3.952 3.213 7.195 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.114 5.046 5.248 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.682 5.342 6.920 1.00 0.00 H new ATOM 0 HG SER A 34 -3.445 6.648 5.449 1.00 0.00 H new ATOM 452 N GLY A 35 -4.558 2.115 4.241 1.00 0.00 N ATOM 453 CA GLY A 35 -5.449 1.294 3.458 1.00 0.00 C ATOM 454 C GLY A 35 -4.703 0.333 2.567 1.00 0.00 C ATOM 455 O GLY A 35 -5.113 0.087 1.436 1.00 0.00 O ATOM 0 H GLY A 35 -3.640 2.272 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.105 0.734 4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.086 1.933 2.847 1.00 0.00 H new ATOM 459 N CYS A 36 -3.596 -0.187 3.074 1.00 0.00 N ATOM 460 CA CYS A 36 -2.771 -1.124 2.330 1.00 0.00 C ATOM 461 C CYS A 36 -3.478 -2.472 2.167 1.00 0.00 C ATOM 462 O CYS A 36 -3.708 -3.182 3.148 1.00 0.00 O ATOM 463 CB CYS A 36 -1.445 -1.319 3.061 1.00 0.00 C ATOM 464 SG CYS A 36 -0.198 -0.050 2.689 1.00 0.00 S ATOM 0 H CYS A 36 -3.246 0.028 4.008 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.590 -0.715 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.632 -1.325 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.040 -2.297 2.802 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.390 0.409 1.488 1.00 0.00 H new ATOM 469 N PRO A 37 -3.816 -2.851 0.922 1.00 0.00 N ATOM 470 CA PRO A 37 -4.479 -4.121 0.639 1.00 0.00 C ATOM 471 C PRO A 37 -3.515 -5.298 0.741 1.00 0.00 C ATOM 472 O PRO A 37 -3.930 -6.449 0.875 1.00 0.00 O ATOM 473 CB PRO A 37 -4.979 -3.954 -0.797 1.00 0.00 C ATOM 474 CG PRO A 37 -4.062 -2.957 -1.416 1.00 0.00 C ATOM 475 CD PRO A 37 -3.582 -2.064 -0.302 1.00 0.00 C ATOM 0 HA PRO A 37 -5.276 -4.338 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -4.953 -4.901 -1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.011 -3.605 -0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.223 -3.453 -1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.579 -2.378 -2.181 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.527 -1.814 -0.419 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.132 -1.123 -0.281 1.00 0.00 H new ATOM 483 N ARG A 38 -2.225 -4.994 0.725 1.00 0.00 N ATOM 484 CA ARG A 38 -1.198 -6.014 0.863 1.00 0.00 C ATOM 485 C ARG A 38 -0.250 -5.652 2.000 1.00 0.00 C ATOM 486 O ARG A 38 0.946 -5.931 1.939 1.00 0.00 O ATOM 487 CB ARG A 38 -0.421 -6.172 -0.446 1.00 0.00 C ATOM 488 CG ARG A 38 -1.048 -7.157 -1.410 1.00 0.00 C ATOM 489 CD ARG A 38 -1.462 -6.463 -2.690 1.00 0.00 C ATOM 490 NE ARG A 38 -2.911 -6.502 -2.894 1.00 0.00 N ATOM 491 CZ ARG A 38 -3.497 -6.551 -4.089 1.00 0.00 C ATOM 492 NH1 ARG A 38 -2.762 -6.597 -5.196 1.00 0.00 N ATOM 493 NH2 ARG A 38 -4.824 -6.581 -4.175 1.00 0.00 N ATOM 0 H ARG A 38 -1.865 -4.046 0.617 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.679 -6.964 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.344 -5.200 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.595 -6.496 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.340 -7.954 -1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.917 -7.624 -0.946 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.128 -5.426 -2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.964 -6.937 -3.536 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.510 -6.491 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.744 -6.595 -5.133 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.216 -6.634 -6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.390 -6.566 -3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.275 -6.619 -5.089 1.00 0.00 H new