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 12 CYS SG : rot -168:sc= -1 USER MOD Set 1.2: A 14 THR OG1 : rot 143:sc= 1.16 USER MOD Set 1.3: A 17 CYS SG : rot 175:sc= -0.935 USER MOD Set 1.4: A 30 HIS : no HE2:sc= -0.139 K(o=0.31,f=-7.8!) USER MOD Set 1.5: A 36 CYS SG : rot -17:sc= 1.22 USER MOD Single : A 20 SER OG : rot 111:sc= 1.3 USER MOD Single : A 22 HIS :FLIP no HE2:sc= -7.46! C(o=-8!,f=-7.5!) USER MOD Single : A 24 THR OG1 : rot -42:sc= 0.00682 USER MOD Single : A 26 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0091 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -1.35 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.208 3.640 -1.666 1.00 0.00 N ATOM 151 CA CYS A 12 2.997 3.413 -0.247 1.00 0.00 C ATOM 152 C CYS A 12 4.179 2.671 0.392 1.00 0.00 C ATOM 153 O CYS A 12 5.084 2.199 -0.307 1.00 0.00 O ATOM 154 CB CYS A 12 1.705 2.629 -0.065 1.00 0.00 C ATOM 155 SG CYS A 12 1.573 1.157 -1.125 1.00 0.00 S ATOM 0 HA CYS A 12 2.921 4.376 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.623 2.321 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.861 3.288 -0.270 1.00 0.00 H new ATOM 0 HG CYS A 12 0.353 0.710 -1.096 1.00 0.00 H new ATOM 160 N PRO A 13 4.219 2.626 1.734 1.00 0.00 N ATOM 161 CA PRO A 13 5.326 2.022 2.488 1.00 0.00 C ATOM 162 C PRO A 13 5.455 0.509 2.280 1.00 0.00 C ATOM 163 O PRO A 13 6.563 -0.027 2.303 1.00 0.00 O ATOM 164 CB PRO A 13 4.970 2.324 3.952 1.00 0.00 C ATOM 165 CG PRO A 13 4.012 3.458 3.895 1.00 0.00 C ATOM 166 CD PRO A 13 3.239 3.265 2.628 1.00 0.00 C ATOM 0 HA PRO A 13 6.285 2.426 2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.523 1.455 4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.858 2.587 4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.351 3.457 4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.535 4.414 3.894 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.363 2.635 2.782 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.883 4.213 2.224 1.00 0.00 H new ATOM 174 N THR A 14 4.325 -0.186 2.184 1.00 0.00 N ATOM 175 CA THR A 14 4.323 -1.648 2.099 1.00 0.00 C ATOM 176 C THR A 14 5.000 -2.157 0.827 1.00 0.00 C ATOM 177 O THR A 14 4.596 -1.820 -0.287 1.00 0.00 O ATOM 178 CB THR A 14 2.890 -2.195 2.172 1.00 0.00 C ATOM 179 OG1 THR A 14 2.170 -1.486 3.182 1.00 0.00 O ATOM 180 CG2 THR A 14 2.886 -3.687 2.483 1.00 0.00 C ATOM 0 H THR A 14 3.397 0.237 2.163 1.00 0.00 H new ATOM 0 HA THR A 14 4.897 -2.011 2.952 1.00 0.00 H new ATOM 0 HB THR A 14 2.411 -2.053 1.203 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.243 -1.354 2.891 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.858 -4.046 2.529 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.424 -4.223 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.374 -3.860 3.442 1.00 0.00 H new ATOM 188 N PRO A 15 6.082 -2.940 0.989 1.00 0.00 N ATOM 189 CA PRO A 15 6.875 -3.464 -0.131 1.00 0.00 C ATOM 190 C PRO A 15 6.122 -4.516 -0.938 1.00 0.00 C ATOM 191 O PRO A 15 6.314 -4.640 -2.148 1.00 0.00 O ATOM 192 CB PRO A 15 8.094 -4.095 0.552 1.00 0.00 C ATOM 193 CG PRO A 15 8.115 -3.508 1.917 1.00 0.00 C ATOM 194 CD PRO A 15 6.678 -3.306 2.283 1.00 0.00 C ATOM 0 HA PRO A 15 7.126 -2.680 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.007 -5.181 0.590 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.012 -3.868 0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.611 -4.174 2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.661 -2.565 1.931 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.231 -4.210 2.697 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.553 -2.519 3.027 1.00 0.00 H new ATOM 202 N GLY A 16 5.280 -5.288 -0.258 1.00 0.00 N ATOM 203 CA GLY A 16 4.520 -6.326 -0.921 1.00 0.00 C ATOM 204 C GLY A 16 3.235 -5.799 -1.521 1.00 0.00 C ATOM 205 O GLY A 16 2.425 -6.565 -2.050 1.00 0.00 O ATOM 0 H GLY A 16 5.112 -5.211 0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.129 -6.774 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.288 -7.116 -0.207 1.00 0.00 H new ATOM 209 N CYS A 17 3.052 -4.491 -1.435 1.00 0.00 N ATOM 210 CA CYS A 17 1.877 -3.835 -1.976 1.00 0.00 C ATOM 211 C CYS A 17 2.211 -3.197 -3.320 1.00 0.00 C ATOM 212 O CYS A 17 3.378 -3.160 -3.727 1.00 0.00 O ATOM 213 CB CYS A 17 1.389 -2.781 -0.980 1.00 0.00 C ATOM 214 SG CYS A 17 -0.258 -2.076 -1.318 1.00 0.00 S ATOM 0 H CYS A 17 3.714 -3.857 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 17 1.084 -4.566 -2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.376 -3.226 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.114 -1.968 -0.956 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.596 -1.278 -0.349 1.00 0.00 H new ATOM 219 N ASP A 18 1.195 -2.679 -3.991 1.00 0.00 N ATOM 220 CA ASP A 18 1.386 -2.028 -5.283 1.00 0.00 C ATOM 221 C ASP A 18 0.896 -0.584 -5.234 1.00 0.00 C ATOM 222 O ASP A 18 1.260 0.234 -6.076 1.00 0.00 O ATOM 223 CB ASP A 18 0.667 -2.801 -6.398 1.00 0.00 C ATOM 224 CG ASP A 18 -0.744 -2.311 -6.651 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.586 -2.399 -5.736 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.018 -1.837 -7.774 1.00 0.00 O ATOM 0 H ASP A 18 0.229 -2.695 -3.665 1.00 0.00 H new ATOM 0 HA ASP A 18 2.453 -2.024 -5.505 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.244 -2.718 -7.319 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.636 -3.859 -6.136 1.00 0.00 H new ATOM 231 N GLY A 19 0.137 -0.257 -4.194 1.00 0.00 N ATOM 232 CA GLY A 19 -0.308 1.113 -4.004 1.00 0.00 C ATOM 233 C GLY A 19 -1.715 1.365 -4.514 1.00 0.00 C ATOM 234 O GLY A 19 -2.261 2.457 -4.330 1.00 0.00 O ATOM 0 H GLY A 19 -0.178 -0.914 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.265 1.357 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.382 1.785 -4.514 1.00 0.00 H new ATOM 238 N SER A 20 -2.316 0.366 -5.139 1.00 0.00 N ATOM 239 CA SER A 20 -3.662 0.505 -5.664 1.00 0.00 C ATOM 240 C SER A 20 -4.656 -0.277 -4.811 1.00 0.00 C ATOM 241 O SER A 20 -4.276 -1.190 -4.077 1.00 0.00 O ATOM 242 CB SER A 20 -3.707 0.034 -7.120 1.00 0.00 C ATOM 243 OG SER A 20 -2.480 0.314 -7.781 1.00 0.00 O ATOM 0 H SER A 20 -1.893 -0.549 -5.295 1.00 0.00 H new ATOM 0 HA SER A 20 -3.945 1.557 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.907 -1.037 -7.154 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.527 0.528 -7.641 1.00 0.00 H new ATOM 0 HG SER A 20 -2.010 -0.525 -7.968 1.00 0.00 H new ATOM 249 N GLY A 21 -5.916 0.128 -4.864 1.00 0.00 N ATOM 250 CA GLY A 21 -6.943 -0.521 -4.077 1.00 0.00 C ATOM 251 C GLY A 21 -6.903 -0.105 -2.623 1.00 0.00 C ATOM 252 O GLY A 21 -6.185 0.820 -2.262 1.00 0.00 O ATOM 0 H GLY A 21 -6.247 0.900 -5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.922 -0.283 -4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.822 -1.602 -4.147 1.00 0.00 H new ATOM 256 N HIS A 22 -7.646 -0.814 -1.793 1.00 0.00 N ATOM 257 CA HIS A 22 -7.678 -0.592 -0.347 1.00 0.00 C ATOM 258 C HIS A 22 -8.110 -1.866 0.360 1.00 0.00 C ATOM 259 O HIS A 22 -8.832 -2.677 -0.213 1.00 0.00 O ATOM 260 CB HIS A 22 -8.641 0.542 0.048 1.00 0.00 C ATOM 261 CG HIS A 22 -8.008 1.889 0.264 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.389 2.744 -0.581 1.00 0.00 N flip ATOM 263 CD2 HIS A 22 -8.027 2.522 1.485 1.00 0.00 C flip ATOM 264 CE1 HIS A 22 -7.055 3.865 0.140 1.00 0.00 C flip ATOM 265 NE2 HIS A 22 -7.453 3.700 1.383 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.255 -1.572 -2.102 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.671 -0.305 -0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.399 0.638 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.158 0.253 0.963 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.204 2.586 -1.572 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.450 2.113 2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.550 4.737 -0.249 1.00 0.00 H new ATOM 274 N ILE A 23 -7.782 -1.974 1.639 1.00 0.00 N ATOM 275 CA ILE A 23 -8.252 -3.092 2.448 1.00 0.00 C ATOM 276 C ILE A 23 -9.766 -2.986 2.639 1.00 0.00 C ATOM 277 O ILE A 23 -10.474 -3.992 2.696 1.00 0.00 O ATOM 278 CB ILE A 23 -7.517 -3.148 3.818 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.489 -4.281 3.818 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.481 -3.315 4.987 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.087 -5.655 3.610 1.00 0.00 C ATOM 0 H ILE A 23 -7.195 -1.305 2.138 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.026 -4.021 1.925 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.009 -2.193 3.951 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.756 -4.093 3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.951 -4.270 4.766 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.919 -3.349 5.920 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.174 -2.474 5.011 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.041 -4.242 4.867 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.294 -6.403 3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.798 -5.867 4.408 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.600 -5.687 2.649 1.00 0.00 H new ATOM 293 N THR A 24 -10.258 -1.754 2.639 1.00 0.00 N ATOM 294 CA THR A 24 -11.685 -1.490 2.746 1.00 0.00 C ATOM 295 C THR A 24 -12.381 -1.681 1.393 1.00 0.00 C ATOM 296 O THR A 24 -13.608 -1.764 1.323 1.00 0.00 O ATOM 297 CB THR A 24 -11.943 -0.060 3.276 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.262 0.040 3.824 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.768 0.974 2.175 1.00 0.00 C ATOM 0 H THR A 24 -9.683 -0.915 2.565 1.00 0.00 H new ATOM 0 HA THR A 24 -12.101 -2.205 3.455 1.00 0.00 H new ATOM 0 HB THR A 24 -11.211 0.140 4.059 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.894 -0.434 3.244 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.956 1.969 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.750 0.925 1.788 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.473 0.770 1.369 1.00 0.00 H new ATOM 307 N GLY A 25 -11.582 -1.806 0.331 1.00 0.00 N ATOM 308 CA GLY A 25 -12.121 -2.059 -0.998 1.00 0.00 C ATOM 309 C GLY A 25 -13.030 -0.951 -1.507 1.00 0.00 C ATOM 310 O GLY A 25 -13.869 -1.178 -2.376 1.00 0.00 O ATOM 0 H GLY A 25 -10.565 -1.736 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.295 -2.190 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.678 -2.996 -0.983 1.00 0.00 H new ATOM 314 N ASN A 26 -12.922 0.228 -0.912 1.00 0.00 N ATOM 315 CA ASN A 26 -13.830 1.325 -1.239 1.00 0.00 C ATOM 316 C ASN A 26 -13.130 2.416 -2.036 1.00 0.00 C ATOM 317 O ASN A 26 -13.710 3.471 -2.299 1.00 0.00 O ATOM 318 CB ASN A 26 -14.411 1.927 0.044 1.00 0.00 C ATOM 319 CG ASN A 26 -15.667 1.218 0.507 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.396 0.631 -0.292 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.922 1.258 1.803 1.00 0.00 N ATOM 0 H ASN A 26 -12.221 0.452 -0.205 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.632 0.915 -1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.661 1.881 0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.634 2.981 -0.123 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.749 0.791 2.175 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.292 1.756 2.432 1.00 0.00 H new ATOM 328 N TYR A 27 -11.857 2.204 -2.345 1.00 0.00 N ATOM 329 CA TYR A 27 -11.066 3.207 -3.032 1.00 0.00 C ATOM 330 C TYR A 27 -10.308 2.595 -4.200 1.00 0.00 C ATOM 331 O TYR A 27 -10.006 1.399 -4.192 1.00 0.00 O ATOM 332 CB TYR A 27 -10.073 3.844 -2.065 1.00 0.00 C ATOM 333 CG TYR A 27 -10.716 4.596 -0.922 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.107 3.933 0.235 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.924 5.967 -0.995 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.696 4.611 1.280 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.511 6.655 0.049 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.893 5.972 1.185 1.00 0.00 C ATOM 339 OH TYR A 27 -12.475 6.650 2.229 1.00 0.00 O ATOM 0 H TYR A 27 -11.353 1.344 -2.129 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.746 3.968 -3.414 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.430 3.064 -1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.431 4.528 -2.620 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.946 2.868 0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.622 6.504 -1.882 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.002 4.079 2.169 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.670 7.721 -0.024 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.541 7.602 2.005 1.00 0.00 H new ATOM 349 N ALA A 28 -9.988 3.423 -5.182 1.00 0.00 N ATOM 350 CA ALA A 28 -9.266 2.976 -6.365 1.00 0.00 C ATOM 351 C ALA A 28 -7.779 2.790 -6.078 1.00 0.00 C ATOM 352 O ALA A 28 -7.157 1.854 -6.581 1.00 0.00 O ATOM 353 CB ALA A 28 -9.466 3.961 -7.505 1.00 0.00 C ATOM 0 H ALA A 28 -10.219 4.417 -5.183 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.670 2.006 -6.656 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.921 3.616 -8.384 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.528 4.033 -7.741 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.093 4.941 -7.209 1.00 0.00 H new ATOM 359 N SER A 29 -7.202 3.686 -5.286 1.00 0.00 N ATOM 360 CA SER A 29 -5.779 3.619 -4.968 1.00 0.00 C ATOM 361 C SER A 29 -5.471 4.364 -3.673 1.00 0.00 C ATOM 362 O SER A 29 -6.330 5.057 -3.124 1.00 0.00 O ATOM 363 CB SER A 29 -4.945 4.211 -6.112 1.00 0.00 C ATOM 364 OG SER A 29 -5.762 4.853 -7.082 1.00 0.00 O ATOM 0 H SER A 29 -7.696 4.466 -4.853 1.00 0.00 H new ATOM 0 HA SER A 29 -5.517 2.569 -4.837 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.230 4.927 -5.708 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.368 3.419 -6.589 1.00 0.00 H new ATOM 0 HG SER A 29 -5.197 5.219 -7.794 1.00 0.00 H new ATOM 370 N HIS A 30 -4.239 4.221 -3.198 1.00 0.00 N ATOM 371 CA HIS A 30 -3.781 4.904 -1.994 1.00 0.00 C ATOM 372 C HIS A 30 -2.320 5.317 -2.150 1.00 0.00 C ATOM 373 O HIS A 30 -1.762 5.239 -3.248 1.00 0.00 O ATOM 374 CB HIS A 30 -3.947 4.006 -0.766 1.00 0.00 C ATOM 375 CG HIS A 30 -3.255 2.684 -0.876 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.776 1.585 -1.531 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.043 2.301 -0.410 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.880 0.593 -1.444 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.830 0.988 -0.779 1.00 0.00 N ATOM 0 H HIS A 30 -3.532 3.630 -3.635 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.389 5.797 -1.851 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.565 4.532 0.109 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.010 3.834 -0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.682 1.537 -1.998 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.359 2.918 0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.009 -0.393 -1.865 1.00 0.00 H new ATOM 387 N ARG A 31 -1.709 5.769 -1.060 1.00 0.00 N ATOM 388 CA ARG A 31 -0.322 6.211 -1.098 1.00 0.00 C ATOM 389 C ARG A 31 0.394 5.911 0.209 1.00 0.00 C ATOM 390 O ARG A 31 1.603 6.118 0.325 1.00 0.00 O ATOM 391 CB ARG A 31 -0.255 7.709 -1.375 1.00 0.00 C ATOM 392 CG ARG A 31 0.103 8.031 -2.808 1.00 0.00 C ATOM 393 CD ARG A 31 1.517 7.588 -3.142 1.00 0.00 C ATOM 394 NE ARG A 31 2.498 8.629 -2.845 1.00 0.00 N ATOM 395 CZ ARG A 31 2.809 9.618 -3.682 1.00 0.00 C ATOM 396 NH1 ARG A 31 2.222 9.697 -4.872 1.00 0.00 N ATOM 397 NH2 ARG A 31 3.702 10.525 -3.319 1.00 0.00 N ATOM 0 H ARG A 31 -2.151 5.838 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 31 0.175 5.664 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.218 8.160 -1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.482 8.163 -0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.601 7.540 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.008 9.104 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.759 6.689 -2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.575 7.325 -4.198 1.00 0.00 H new ATOM 0 HE ARG A 31 2.973 8.597 -1.943 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.531 8.999 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.463 10.456 -5.510 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.147 10.464 -2.403 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.945 11.285 -3.955 1.00 0.00 H new ATOM 411 N SER A 32 -0.365 5.513 1.213 1.00 0.00 N ATOM 412 CA SER A 32 0.188 5.278 2.537 1.00 0.00 C ATOM 413 C SER A 32 -0.304 3.949 3.102 1.00 0.00 C ATOM 414 O SER A 32 -1.185 3.312 2.521 1.00 0.00 O ATOM 415 CB SER A 32 -0.211 6.431 3.464 1.00 0.00 C ATOM 416 OG SER A 32 -0.855 7.473 2.740 1.00 0.00 O ATOM 0 H SER A 32 -1.368 5.345 1.138 1.00 0.00 H new ATOM 0 HA SER A 32 1.274 5.230 2.464 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.877 6.061 4.244 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.675 6.824 3.962 1.00 0.00 H new ATOM 0 HG SER A 32 -1.101 8.195 3.355 1.00 0.00 H new ATOM 422 N LEU A 33 0.231 3.555 4.262 1.00 0.00 N ATOM 423 CA LEU A 33 -0.155 2.305 4.911 1.00 0.00 C ATOM 424 C LEU A 33 -1.514 2.434 5.599 1.00 0.00 C ATOM 425 O LEU A 33 -1.838 1.684 6.521 1.00 0.00 O ATOM 426 CB LEU A 33 0.893 1.919 5.948 1.00 0.00 C ATOM 427 CG LEU A 33 1.723 0.693 5.597 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.985 0.648 6.441 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.903 -0.573 5.791 1.00 0.00 C ATOM 0 H LEU A 33 0.936 4.089 4.770 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.226 1.535 4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.565 2.764 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.392 1.740 6.900 1.00 0.00 H new ATOM 0 HG LEU A 33 2.014 0.758 4.549 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.568 -0.235 6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.579 1.543 6.256 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.716 0.603 7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.510 -1.442 5.536 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.585 -0.645 6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.026 -0.541 5.145 1.00 0.00 H new ATOM 441 N SER A 34 -2.302 3.386 5.135 1.00 0.00 N ATOM 442 CA SER A 34 -3.624 3.627 5.673 1.00 0.00 C ATOM 443 C SER A 34 -4.657 2.739 4.990 1.00 0.00 C ATOM 444 O SER A 34 -5.778 2.586 5.478 1.00 0.00 O ATOM 445 CB SER A 34 -3.983 5.094 5.468 1.00 0.00 C ATOM 446 OG SER A 34 -2.822 5.863 5.188 1.00 0.00 O ATOM 0 H SER A 34 -2.042 4.013 4.374 1.00 0.00 H new ATOM 0 HA SER A 34 -3.624 3.389 6.737 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.694 5.188 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.474 5.481 6.361 1.00 0.00 H new ATOM 0 HG SER A 34 -3.074 6.801 5.058 1.00 0.00 H new ATOM 452 N GLY A 35 -4.300 2.197 3.830 1.00 0.00 N ATOM 453 CA GLY A 35 -5.245 1.397 3.081 1.00 0.00 C ATOM 454 C GLY A 35 -4.592 0.365 2.189 1.00 0.00 C ATOM 455 O GLY A 35 -5.164 -0.015 1.167 1.00 0.00 O ATOM 0 H GLY A 35 -3.381 2.297 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.913 0.892 3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.861 2.056 2.469 1.00 0.00 H new ATOM 459 N CYS A 36 -3.428 -0.123 2.597 1.00 0.00 N ATOM 460 CA CYS A 36 -2.738 -1.174 1.858 1.00 0.00 C ATOM 461 C CYS A 36 -3.540 -2.478 1.896 1.00 0.00 C ATOM 462 O CYS A 36 -3.665 -3.106 2.947 1.00 0.00 O ATOM 463 CB CYS A 36 -1.346 -1.412 2.454 1.00 0.00 C ATOM 464 SG CYS A 36 -0.083 -0.203 1.939 1.00 0.00 S ATOM 0 H CYS A 36 -2.941 0.192 3.436 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.638 -0.852 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.423 -1.396 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.011 -2.410 2.173 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.493 0.428 0.879 1.00 0.00 H new ATOM 469 N PRO A 37 -4.056 -2.933 0.742 1.00 0.00 N ATOM 470 CA PRO A 37 -4.792 -4.191 0.657 1.00 0.00 C ATOM 471 C PRO A 37 -3.848 -5.381 0.682 1.00 0.00 C ATOM 472 O PRO A 37 -4.269 -6.527 0.828 1.00 0.00 O ATOM 473 CB PRO A 37 -5.504 -4.092 -0.689 1.00 0.00 C ATOM 474 CG PRO A 37 -4.618 -3.232 -1.520 1.00 0.00 C ATOM 475 CD PRO A 37 -3.925 -2.285 -0.573 1.00 0.00 C ATOM 0 HA PRO A 37 -5.475 -4.339 1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.638 -5.075 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.496 -3.653 -0.582 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.892 -3.836 -2.065 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.197 -2.683 -2.263 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.879 -2.143 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.393 -1.300 -0.581 1.00 0.00 H new ATOM 483 N ARG A 38 -2.559 -5.083 0.601 1.00 0.00 N ATOM 484 CA ARG A 38 -1.524 -6.097 0.663 1.00 0.00 C ATOM 485 C ARG A 38 -0.743 -5.955 1.959 1.00 0.00 C ATOM 486 O ARG A 38 0.478 -6.120 1.985 1.00 0.00 O ATOM 487 CB ARG A 38 -0.580 -5.976 -0.534 1.00 0.00 C ATOM 488 CG ARG A 38 -1.283 -5.648 -1.836 1.00 0.00 C ATOM 489 CD ARG A 38 -0.766 -6.510 -2.968 1.00 0.00 C ATOM 490 NE ARG A 38 -1.852 -7.007 -3.805 1.00 0.00 N ATOM 491 CZ ARG A 38 -1.837 -6.995 -5.136 1.00 0.00 C ATOM 492 NH1 ARG A 38 -0.776 -6.535 -5.790 1.00 0.00 N ATOM 493 NH2 ARG A 38 -2.882 -7.453 -5.811 1.00 0.00 N ATOM 0 H ARG A 38 -2.205 -4.133 0.491 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.995 -7.080 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.159 -5.202 -0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.036 -6.913 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.356 -5.799 -1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.133 -4.596 -2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.071 -5.932 -3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.207 -7.352 -2.559 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.676 -7.388 -3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.032 -6.189 -5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.769 -6.528 -6.810 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.694 -7.813 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.874 -7.445 -6.831 1.00 0.00 H new