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 24 THR OG1 : rot 6:sc= 0.87 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.02 K(o=1.9,f=1.2) USER MOD Set 2.1: A 12 CYS SG : rot -163:sc= 0.586 USER MOD Set 2.2: A 14 THR OG1 : rot 102:sc= 1.39 USER MOD Set 2.3: A 17 CYS SG : rot 163:sc= -4.18! USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.951 K(o=-0.52,f=-8.5!) USER MOD Set 2.5: A 36 CYS SG : rot -9:sc= 0.734 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 HIS :FLIP no HE2:sc= -5.27! C(o=-6!,f=-5.3!) 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= -0.505 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.616 2.845 -1.741 1.00 0.00 N ATOM 151 CA CYS A 12 3.372 3.191 -0.358 1.00 0.00 C ATOM 152 C CYS A 12 4.442 2.561 0.548 1.00 0.00 C ATOM 153 O CYS A 12 5.422 2.007 0.043 1.00 0.00 O ATOM 154 CB CYS A 12 1.985 2.655 -0.055 1.00 0.00 C ATOM 155 SG CYS A 12 1.555 1.267 -1.146 1.00 0.00 S ATOM 0 HA CYS A 12 3.425 4.265 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.938 2.330 0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.252 3.453 -0.173 1.00 0.00 H new ATOM 0 HG CYS A 12 0.271 1.069 -1.111 1.00 0.00 H new ATOM 160 N PRO A 13 4.300 2.654 1.892 1.00 0.00 N ATOM 161 CA PRO A 13 5.273 2.074 2.831 1.00 0.00 C ATOM 162 C PRO A 13 5.445 0.566 2.648 1.00 0.00 C ATOM 163 O PRO A 13 6.475 -0.001 3.013 1.00 0.00 O ATOM 164 CB PRO A 13 4.666 2.362 4.207 1.00 0.00 C ATOM 165 CG PRO A 13 3.756 3.518 3.995 1.00 0.00 C ATOM 166 CD PRO A 13 3.220 3.366 2.605 1.00 0.00 C ATOM 0 HA PRO A 13 6.266 2.499 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.122 1.497 4.587 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.440 2.598 4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.949 3.520 4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.290 4.462 4.107 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.290 2.798 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.008 4.333 2.149 1.00 0.00 H new ATOM 174 N THR A 14 4.412 -0.082 2.133 1.00 0.00 N ATOM 175 CA THR A 14 4.422 -1.525 1.957 1.00 0.00 C ATOM 176 C THR A 14 4.906 -1.922 0.563 1.00 0.00 C ATOM 177 O THR A 14 4.242 -1.659 -0.437 1.00 0.00 O ATOM 178 CB THR A 14 3.020 -2.113 2.191 1.00 0.00 C ATOM 179 OG1 THR A 14 2.375 -1.411 3.262 1.00 0.00 O ATOM 180 CG2 THR A 14 3.105 -3.593 2.526 1.00 0.00 C ATOM 0 H THR A 14 3.551 0.372 1.828 1.00 0.00 H new ATOM 0 HA THR A 14 5.116 -1.929 2.694 1.00 0.00 H new ATOM 0 HB THR A 14 2.439 -1.999 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.733 -0.769 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.102 -3.988 2.687 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.576 -4.126 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.698 -3.728 3.431 1.00 0.00 H new ATOM 188 N PRO A 15 6.096 -2.538 0.475 1.00 0.00 N ATOM 189 CA PRO A 15 6.680 -2.964 -0.804 1.00 0.00 C ATOM 190 C PRO A 15 5.894 -4.102 -1.453 1.00 0.00 C ATOM 191 O PRO A 15 5.859 -4.225 -2.677 1.00 0.00 O ATOM 192 CB PRO A 15 8.087 -3.438 -0.419 1.00 0.00 C ATOM 193 CG PRO A 15 8.338 -2.836 0.917 1.00 0.00 C ATOM 194 CD PRO A 15 7.004 -2.809 1.597 1.00 0.00 C ATOM 0 HA PRO A 15 6.674 -2.159 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.141 -4.526 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.828 -3.109 -1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.057 -3.426 1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.752 -1.832 0.824 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.776 -3.756 2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.951 -2.034 2.361 1.00 0.00 H new ATOM 202 N GLY A 16 5.274 -4.941 -0.626 1.00 0.00 N ATOM 203 CA GLY A 16 4.510 -6.063 -1.134 1.00 0.00 C ATOM 204 C GLY A 16 3.105 -5.666 -1.549 1.00 0.00 C ATOM 205 O GLY A 16 2.324 -6.493 -2.021 1.00 0.00 O ATOM 0 H GLY A 16 5.289 -4.861 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.030 -6.496 -1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.455 -6.838 -0.369 1.00 0.00 H new ATOM 209 N CYS A 17 2.802 -4.388 -1.400 1.00 0.00 N ATOM 210 CA CYS A 17 1.516 -3.849 -1.789 1.00 0.00 C ATOM 211 C CYS A 17 1.520 -3.513 -3.276 1.00 0.00 C ATOM 212 O CYS A 17 2.572 -3.509 -3.921 1.00 0.00 O ATOM 213 CB CYS A 17 1.236 -2.607 -0.948 1.00 0.00 C ATOM 214 SG CYS A 17 -0.416 -1.871 -1.139 1.00 0.00 S ATOM 0 H CYS A 17 3.442 -3.698 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 17 0.730 -4.584 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.379 -2.864 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.980 -1.850 -1.195 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.653 -1.072 -0.142 1.00 0.00 H new ATOM 219 N ASP A 18 0.348 -3.235 -3.819 1.00 0.00 N ATOM 220 CA ASP A 18 0.230 -2.906 -5.230 1.00 0.00 C ATOM 221 C ASP A 18 -0.061 -1.422 -5.409 1.00 0.00 C ATOM 222 O ASP A 18 0.080 -0.880 -6.506 1.00 0.00 O ATOM 223 CB ASP A 18 -0.851 -3.759 -5.901 1.00 0.00 C ATOM 224 CG ASP A 18 -2.221 -3.112 -5.890 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.851 -3.057 -4.815 1.00 0.00 O ATOM 226 OD2 ASP A 18 -2.685 -2.682 -6.972 1.00 0.00 O ATOM 0 H ASP A 18 -0.534 -3.230 -3.307 1.00 0.00 H new ATOM 0 HA ASP A 18 1.181 -3.129 -5.714 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.559 -3.957 -6.932 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.909 -4.723 -5.395 1.00 0.00 H new ATOM 231 N GLY A 19 -0.362 -0.748 -4.305 1.00 0.00 N ATOM 232 CA GLY A 19 -0.550 0.694 -4.336 1.00 0.00 C ATOM 233 C GLY A 19 -1.915 1.112 -4.855 1.00 0.00 C ATOM 234 O GLY A 19 -2.566 1.987 -4.280 1.00 0.00 O ATOM 0 H GLY A 19 -0.480 -1.174 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.414 1.093 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.222 1.140 -4.963 1.00 0.00 H new ATOM 238 N SER A 20 -2.349 0.510 -5.951 1.00 0.00 N ATOM 239 CA SER A 20 -3.628 0.860 -6.545 1.00 0.00 C ATOM 240 C SER A 20 -4.740 -0.060 -6.047 1.00 0.00 C ATOM 241 O SER A 20 -5.392 -0.762 -6.827 1.00 0.00 O ATOM 242 CB SER A 20 -3.531 0.816 -8.068 1.00 0.00 C ATOM 243 OG SER A 20 -2.177 0.786 -8.491 1.00 0.00 O ATOM 0 H SER A 20 -1.836 -0.220 -6.445 1.00 0.00 H new ATOM 0 HA SER A 20 -3.879 1.876 -6.239 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.053 -0.064 -8.444 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.029 1.687 -8.493 1.00 0.00 H new ATOM 0 HG SER A 20 -2.141 0.756 -9.470 1.00 0.00 H new ATOM 249 N GLY A 21 -5.005 0.020 -4.756 1.00 0.00 N ATOM 250 CA GLY A 21 -6.079 -0.746 -4.167 1.00 0.00 C ATOM 251 C GLY A 21 -6.366 -0.302 -2.752 1.00 0.00 C ATOM 252 O GLY A 21 -5.815 0.691 -2.295 1.00 0.00 O ATOM 0 H GLY A 21 -4.491 0.607 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.979 -0.638 -4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.817 -1.804 -4.171 1.00 0.00 H new ATOM 256 N HIS A 22 -7.185 -1.067 -2.053 1.00 0.00 N ATOM 257 CA HIS A 22 -7.511 -0.821 -0.647 1.00 0.00 C ATOM 258 C HIS A 22 -8.053 -2.088 -0.018 1.00 0.00 C ATOM 259 O HIS A 22 -8.803 -2.823 -0.655 1.00 0.00 O ATOM 260 CB HIS A 22 -8.561 0.292 -0.477 1.00 0.00 C ATOM 261 CG HIS A 22 -8.009 1.662 -0.195 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.472 2.604 -1.007 1.00 0.00 N flip ATOM 263 CD2 HIS A 22 -8.036 2.222 1.064 1.00 0.00 C flip ATOM 264 CE1 HIS A 22 -7.195 3.702 -0.227 1.00 0.00 C flip ATOM 265 NE2 HIS A 22 -7.547 3.444 1.014 1.00 0.00 N flip ATOM 0 H HIS A 22 -7.651 -1.886 -2.443 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.590 -0.504 -0.157 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.164 0.341 -1.384 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.231 0.014 0.336 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.305 2.515 -2.009 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.402 1.734 1.955 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.759 4.626 -0.577 1.00 0.00 H new ATOM 274 N ILE A 23 -7.774 -2.290 1.261 1.00 0.00 N ATOM 275 CA ILE A 23 -8.338 -3.425 1.979 1.00 0.00 C ATOM 276 C ILE A 23 -9.844 -3.229 2.163 1.00 0.00 C ATOM 277 O ILE A 23 -10.618 -4.184 2.096 1.00 0.00 O ATOM 278 CB ILE A 23 -7.628 -3.654 3.342 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.871 -4.986 3.326 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.604 -3.613 4.515 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.643 -6.136 2.707 1.00 0.00 C ATOM 0 H ILE A 23 -7.167 -1.690 1.819 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.172 -4.323 1.383 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.920 -2.837 3.482 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.938 -4.854 2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.605 -5.252 4.349 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.061 -3.778 5.446 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.093 -2.639 4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.356 -4.392 4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.035 -7.040 2.736 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.563 -6.300 3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.886 -5.896 1.672 1.00 0.00 H new ATOM 293 N THR A 24 -10.255 -1.971 2.278 1.00 0.00 N ATOM 294 CA THR A 24 -11.668 -1.638 2.373 1.00 0.00 C ATOM 295 C THR A 24 -12.347 -1.781 1.008 1.00 0.00 C ATOM 296 O THR A 24 -13.554 -2.001 0.922 1.00 0.00 O ATOM 297 CB THR A 24 -11.874 -0.204 2.923 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.249 0.007 3.249 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.423 0.849 1.920 1.00 0.00 C ATOM 0 H THR A 24 -9.629 -1.167 2.308 1.00 0.00 H new ATOM 0 HA THR A 24 -12.126 -2.338 3.072 1.00 0.00 H new ATOM 0 HB THR A 24 -11.264 -0.106 3.821 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.743 -0.832 3.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.582 1.843 2.339 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.364 0.713 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.000 0.746 1.001 1.00 0.00 H new ATOM 307 N GLY A 25 -11.547 -1.721 -0.057 1.00 0.00 N ATOM 308 CA GLY A 25 -12.065 -1.903 -1.405 1.00 0.00 C ATOM 309 C GLY A 25 -12.984 -0.775 -1.845 1.00 0.00 C ATOM 310 O GLY A 25 -13.656 -0.879 -2.868 1.00 0.00 O ATOM 0 H GLY A 25 -10.543 -1.548 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.230 -1.977 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.608 -2.847 -1.456 1.00 0.00 H new ATOM 314 N ASN A 26 -13.075 0.263 -1.024 1.00 0.00 N ATOM 315 CA ASN A 26 -14.002 1.363 -1.272 1.00 0.00 C ATOM 316 C ASN A 26 -13.338 2.487 -2.053 1.00 0.00 C ATOM 317 O ASN A 26 -13.939 3.536 -2.282 1.00 0.00 O ATOM 318 CB ASN A 26 -14.531 1.906 0.058 1.00 0.00 C ATOM 319 CG ASN A 26 -15.728 1.128 0.562 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.794 1.134 -0.055 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.565 0.454 1.688 1.00 0.00 N ATOM 0 H ASN A 26 -12.516 0.368 -0.177 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.828 0.976 -1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.737 1.870 0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.807 2.954 -0.064 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.338 -0.086 2.075 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.666 0.475 2.169 1.00 0.00 H new ATOM 328 N TYR A 27 -12.074 2.295 -2.402 1.00 0.00 N ATOM 329 CA TYR A 27 -11.314 3.322 -3.086 1.00 0.00 C ATOM 330 C TYR A 27 -10.645 2.758 -4.334 1.00 0.00 C ATOM 331 O TYR A 27 -10.984 1.661 -4.788 1.00 0.00 O ATOM 332 CB TYR A 27 -10.258 3.890 -2.145 1.00 0.00 C ATOM 333 CG TYR A 27 -10.820 4.693 -0.994 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.304 4.064 0.147 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.863 6.079 -1.047 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.813 4.794 1.200 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.371 6.816 0.004 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.845 6.167 1.125 1.00 0.00 C ATOM 339 OH TYR A 27 -12.343 6.896 2.181 1.00 0.00 O ATOM 0 H TYR A 27 -11.556 1.435 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.997 4.116 -3.390 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.665 3.068 -1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.580 4.523 -2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.281 2.986 0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.493 6.589 -1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.185 4.290 2.080 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.397 7.894 -0.051 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.294 7.852 1.970 1.00 0.00 H new ATOM 349 N ALA A 28 -9.683 3.494 -4.869 1.00 0.00 N ATOM 350 CA ALA A 28 -8.959 3.062 -6.052 1.00 0.00 C ATOM 351 C ALA A 28 -7.465 2.938 -5.769 1.00 0.00 C ATOM 352 O ALA A 28 -6.801 2.053 -6.301 1.00 0.00 O ATOM 353 CB ALA A 28 -9.203 4.029 -7.200 1.00 0.00 C ATOM 0 H ALA A 28 -9.385 4.397 -4.500 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.330 2.077 -6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.655 3.694 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.269 4.063 -7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.861 5.024 -6.916 1.00 0.00 H new ATOM 359 N SER A 29 -6.932 3.854 -4.966 1.00 0.00 N ATOM 360 CA SER A 29 -5.508 3.864 -4.647 1.00 0.00 C ATOM 361 C SER A 29 -5.264 4.582 -3.318 1.00 0.00 C ATOM 362 O SER A 29 -6.207 5.040 -2.676 1.00 0.00 O ATOM 363 CB SER A 29 -4.718 4.543 -5.774 1.00 0.00 C ATOM 364 OG SER A 29 -5.569 5.329 -6.598 1.00 0.00 O ATOM 0 H SER A 29 -7.467 4.601 -4.523 1.00 0.00 H new ATOM 0 HA SER A 29 -5.165 2.834 -4.551 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.938 5.173 -5.346 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.220 3.786 -6.379 1.00 0.00 H new ATOM 0 HG SER A 29 -5.040 5.751 -7.306 1.00 0.00 H new ATOM 370 N HIS A 30 -4.007 4.637 -2.888 1.00 0.00 N ATOM 371 CA HIS A 30 -3.646 5.280 -1.632 1.00 0.00 C ATOM 372 C HIS A 30 -2.186 5.727 -1.679 1.00 0.00 C ATOM 373 O HIS A 30 -1.606 5.839 -2.757 1.00 0.00 O ATOM 374 CB HIS A 30 -3.867 4.326 -0.454 1.00 0.00 C ATOM 375 CG HIS A 30 -3.200 2.998 -0.622 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.719 1.961 -1.375 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.006 2.557 -0.153 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.839 0.951 -1.343 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.804 1.274 -0.619 1.00 0.00 N ATOM 0 H HIS A 30 -3.217 4.240 -3.397 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.284 6.153 -1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.496 4.796 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.937 4.171 -0.320 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.612 1.964 -1.867 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.329 3.115 0.477 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.969 0.004 -1.846 1.00 0.00 H new ATOM 387 N ARG A 31 -1.591 5.944 -0.508 1.00 0.00 N ATOM 388 CA ARG A 31 -0.195 6.357 -0.422 1.00 0.00 C ATOM 389 C ARG A 31 0.418 5.950 0.916 1.00 0.00 C ATOM 390 O ARG A 31 1.639 5.977 1.087 1.00 0.00 O ATOM 391 CB ARG A 31 -0.080 7.869 -0.600 1.00 0.00 C ATOM 392 CG ARG A 31 0.623 8.279 -1.881 1.00 0.00 C ATOM 393 CD ARG A 31 0.807 9.785 -1.950 1.00 0.00 C ATOM 394 NE ARG A 31 -0.106 10.406 -2.909 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.704 11.582 -2.713 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.569 12.222 -1.558 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.465 12.105 -3.666 1.00 0.00 N ATOM 0 H ARG A 31 -2.056 5.840 0.394 1.00 0.00 H new ATOM 0 HA ARG A 31 0.352 5.855 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.079 8.305 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.460 8.286 0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.595 7.788 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.044 7.941 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.643 10.216 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.836 10.012 -2.230 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.297 9.910 -3.780 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.005 11.815 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.030 13.121 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.592 11.608 -4.547 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.923 13.004 -3.517 1.00 0.00 H new ATOM 411 N SER A 32 -0.432 5.625 1.879 1.00 0.00 N ATOM 412 CA SER A 32 0.023 5.259 3.212 1.00 0.00 C ATOM 413 C SER A 32 -0.519 3.886 3.602 1.00 0.00 C ATOM 414 O SER A 32 -1.336 3.310 2.881 1.00 0.00 O ATOM 415 CB SER A 32 -0.430 6.319 4.218 1.00 0.00 C ATOM 416 OG SER A 32 -1.026 7.429 3.555 1.00 0.00 O ATOM 0 H SER A 32 -1.445 5.607 1.761 1.00 0.00 H new ATOM 0 HA SER A 32 1.112 5.208 3.215 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.144 5.882 4.916 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.424 6.657 4.805 1.00 0.00 H new ATOM 0 HG SER A 32 -1.309 8.093 4.218 1.00 0.00 H new ATOM 422 N LEU A 33 -0.080 3.374 4.750 1.00 0.00 N ATOM 423 CA LEU A 33 -0.480 2.048 5.207 1.00 0.00 C ATOM 424 C LEU A 33 -1.894 2.052 5.779 1.00 0.00 C ATOM 425 O LEU A 33 -2.374 1.038 6.284 1.00 0.00 O ATOM 426 CB LEU A 33 0.491 1.550 6.276 1.00 0.00 C ATOM 427 CG LEU A 33 1.447 0.461 5.814 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.749 0.544 6.584 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.810 -0.908 5.985 1.00 0.00 C ATOM 0 H LEU A 33 0.555 3.861 5.382 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.461 1.383 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.075 2.396 6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.084 1.174 7.122 1.00 0.00 H new ATOM 0 HG LEU A 33 1.662 0.610 4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.424 -0.241 6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.210 1.517 6.415 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.551 0.416 7.648 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.506 -1.677 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.569 -1.069 7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.103 -0.961 5.392 1.00 0.00 H new ATOM 441 N SER A 34 -2.575 3.176 5.644 1.00 0.00 N ATOM 442 CA SER A 34 -3.947 3.296 6.096 1.00 0.00 C ATOM 443 C SER A 34 -4.900 2.667 5.083 1.00 0.00 C ATOM 444 O SER A 34 -6.072 2.420 5.385 1.00 0.00 O ATOM 445 CB SER A 34 -4.284 4.771 6.298 1.00 0.00 C ATOM 446 OG SER A 34 -3.175 5.592 5.957 1.00 0.00 O ATOM 0 H SER A 34 -2.196 4.023 5.222 1.00 0.00 H new ATOM 0 HA SER A 34 -4.061 2.767 7.042 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.144 5.040 5.684 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.566 4.946 7.336 1.00 0.00 H new ATOM 0 HG SER A 34 -3.411 6.534 6.092 1.00 0.00 H new ATOM 452 N GLY A 35 -4.388 2.406 3.881 1.00 0.00 N ATOM 453 CA GLY A 35 -5.211 1.831 2.839 1.00 0.00 C ATOM 454 C GLY A 35 -4.525 0.706 2.089 1.00 0.00 C ATOM 455 O GLY A 35 -5.033 0.250 1.064 1.00 0.00 O ATOM 0 H GLY A 35 -3.420 2.584 3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.134 1.455 3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.490 2.613 2.133 1.00 0.00 H new ATOM 459 N CYS A 36 -3.390 0.243 2.608 1.00 0.00 N ATOM 460 CA CYS A 36 -2.654 -0.856 1.995 1.00 0.00 C ATOM 461 C CYS A 36 -3.447 -2.165 2.092 1.00 0.00 C ATOM 462 O CYS A 36 -3.719 -2.655 3.191 1.00 0.00 O ATOM 463 CB CYS A 36 -1.294 -1.028 2.682 1.00 0.00 C ATOM 464 SG CYS A 36 0.020 0.079 2.067 1.00 0.00 S ATOM 0 H CYS A 36 -2.960 0.615 3.455 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.502 -0.617 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.419 -0.861 3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.968 -2.060 2.557 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.397 0.698 1.003 1.00 0.00 H new ATOM 469 N PRO A 37 -3.835 -2.743 0.944 1.00 0.00 N ATOM 470 CA PRO A 37 -4.559 -4.015 0.901 1.00 0.00 C ATOM 471 C PRO A 37 -3.625 -5.205 1.095 1.00 0.00 C ATOM 472 O PRO A 37 -4.062 -6.354 1.132 1.00 0.00 O ATOM 473 CB PRO A 37 -5.147 -4.027 -0.507 1.00 0.00 C ATOM 474 CG PRO A 37 -4.169 -3.253 -1.321 1.00 0.00 C ATOM 475 CD PRO A 37 -3.614 -2.194 -0.407 1.00 0.00 C ATOM 0 HA PRO A 37 -5.304 -4.098 1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.260 -5.044 -0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.135 -3.567 -0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.376 -3.899 -1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.652 -2.805 -2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.556 -2.016 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.127 -1.242 -0.540 1.00 0.00 H new ATOM 483 N ARG A 38 -2.331 -4.921 1.155 1.00 0.00 N ATOM 484 CA ARG A 38 -1.319 -5.956 1.289 1.00 0.00 C ATOM 485 C ARG A 38 -0.294 -5.566 2.340 1.00 0.00 C ATOM 486 O ARG A 38 0.910 -5.711 2.127 1.00 0.00 O ATOM 487 CB ARG A 38 -0.617 -6.186 -0.044 1.00 0.00 C ATOM 488 CG ARG A 38 -1.279 -7.240 -0.909 1.00 0.00 C ATOM 489 CD ARG A 38 -1.310 -6.804 -2.360 1.00 0.00 C ATOM 490 NE ARG A 38 -2.512 -7.265 -3.044 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.583 -7.471 -4.359 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.527 -7.231 -5.129 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.706 -7.929 -4.898 1.00 0.00 N ATOM 0 H ARG A 38 -1.957 -3.973 1.112 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.814 -6.877 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.584 -5.246 -0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.415 -6.480 0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.739 -8.182 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.295 -7.420 -0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.258 -5.717 -2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.430 -7.191 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.347 -7.440 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.660 -6.889 -4.714 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.583 -7.389 -6.135 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.514 -8.123 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.761 -8.087 -5.904 1.00 0.00 H new