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 180:sc= 0.44 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.468 X(o=0.91,f=0.41) USER MOD Set 2.1: A 12 CYS SG : rot -157:sc= 0.211 USER MOD Set 2.2: A 14 THR OG1 : rot 144:sc= -0.135 USER MOD Set 2.3: A 17 CYS SG : rot -158:sc= -2.33! USER MOD Set 2.4: A 30 HIS : no HE2:sc= -1.85 K(o=-2.9,f=-10!) USER MOD Set 2.5: A 36 CYS SG : rot -16:sc= 1.18 USER MOD Single : A 20 SER OG : rot 118:sc= 1.3 USER MOD Single : A 22 HIS : no HE2:sc= -6.61! C(o=-6.6!,f=-6.5!) 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 103:sc= -0.481 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.038 3.543 -1.630 1.00 0.00 N ATOM 151 CA CYS A 12 2.970 3.359 -0.195 1.00 0.00 C ATOM 152 C CYS A 12 4.246 2.714 0.364 1.00 0.00 C ATOM 153 O CYS A 12 5.101 2.241 -0.387 1.00 0.00 O ATOM 154 CB CYS A 12 1.750 2.499 0.111 1.00 0.00 C ATOM 155 SG CYS A 12 1.549 1.093 -1.021 1.00 0.00 S ATOM 0 HA CYS A 12 2.882 4.332 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.827 2.125 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.856 3.122 0.066 1.00 0.00 H new ATOM 0 HG CYS A 12 0.305 0.715 -1.027 1.00 0.00 H new ATOM 160 N PRO A 13 4.399 2.725 1.694 1.00 0.00 N ATOM 161 CA PRO A 13 5.572 2.163 2.376 1.00 0.00 C ATOM 162 C PRO A 13 5.698 0.646 2.196 1.00 0.00 C ATOM 163 O PRO A 13 6.798 0.095 2.270 1.00 0.00 O ATOM 164 CB PRO A 13 5.322 2.491 3.856 1.00 0.00 C ATOM 165 CG PRO A 13 4.302 3.574 3.857 1.00 0.00 C ATOM 166 CD PRO A 13 3.464 3.351 2.639 1.00 0.00 C ATOM 0 HA PRO A 13 6.497 2.577 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.965 1.615 4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.240 2.816 4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.694 3.537 4.761 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.775 4.556 3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.612 2.704 2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.065 4.287 2.249 1.00 0.00 H new ATOM 174 N THR A 14 4.560 -0.025 2.077 1.00 0.00 N ATOM 175 CA THR A 14 4.506 -1.484 2.016 1.00 0.00 C ATOM 176 C THR A 14 5.183 -2.051 0.765 1.00 0.00 C ATOM 177 O THR A 14 4.754 -1.788 -0.359 1.00 0.00 O ATOM 178 CB THR A 14 3.044 -1.954 2.063 1.00 0.00 C ATOM 179 OG1 THR A 14 2.323 -1.141 2.991 1.00 0.00 O ATOM 180 CG2 THR A 14 2.945 -3.414 2.475 1.00 0.00 C ATOM 0 H THR A 14 3.646 0.425 2.020 1.00 0.00 H new ATOM 0 HA THR A 14 5.055 -1.858 2.880 1.00 0.00 H new ATOM 0 HB THR A 14 2.616 -1.858 1.065 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.414 -0.990 2.656 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.898 -3.715 2.499 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.484 -4.032 1.757 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.382 -3.543 3.465 1.00 0.00 H new ATOM 188 N PRO A 15 6.243 -2.859 0.953 1.00 0.00 N ATOM 189 CA PRO A 15 6.993 -3.478 -0.149 1.00 0.00 C ATOM 190 C PRO A 15 6.158 -4.482 -0.945 1.00 0.00 C ATOM 191 O PRO A 15 6.332 -4.621 -2.158 1.00 0.00 O ATOM 192 CB PRO A 15 8.150 -4.198 0.558 1.00 0.00 C ATOM 193 CG PRO A 15 8.226 -3.568 1.903 1.00 0.00 C ATOM 194 CD PRO A 15 6.812 -3.220 2.256 1.00 0.00 C ATOM 0 HA PRO A 15 7.313 -2.734 -0.878 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.962 -5.269 0.633 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.085 -4.076 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.657 -4.252 2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.857 -2.680 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.288 -4.061 2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.762 -2.393 2.965 1.00 0.00 H new ATOM 202 N GLY A 16 5.301 -5.226 -0.248 1.00 0.00 N ATOM 203 CA GLY A 16 4.504 -6.251 -0.898 1.00 0.00 C ATOM 204 C GLY A 16 3.299 -5.681 -1.617 1.00 0.00 C ATOM 205 O GLY A 16 2.786 -6.278 -2.568 1.00 0.00 O ATOM 0 H GLY A 16 5.145 -5.136 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.126 -6.792 -1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.170 -6.974 -0.153 1.00 0.00 H new ATOM 209 N CYS A 17 2.875 -4.502 -1.196 1.00 0.00 N ATOM 210 CA CYS A 17 1.763 -3.814 -1.822 1.00 0.00 C ATOM 211 C CYS A 17 2.271 -2.928 -2.955 1.00 0.00 C ATOM 212 O CYS A 17 3.477 -2.724 -3.099 1.00 0.00 O ATOM 213 CB CYS A 17 1.024 -2.997 -0.764 1.00 0.00 C ATOM 214 SG CYS A 17 -0.422 -2.063 -1.357 1.00 0.00 S ATOM 0 H CYS A 17 3.291 -3.997 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 17 1.069 -4.536 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.698 -3.672 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.728 -2.296 -0.316 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.678 -1.091 -0.533 1.00 0.00 H new ATOM 219 N ASP A 18 1.357 -2.428 -3.774 1.00 0.00 N ATOM 220 CA ASP A 18 1.728 -1.609 -4.924 1.00 0.00 C ATOM 221 C ASP A 18 1.102 -0.224 -4.839 1.00 0.00 C ATOM 222 O ASP A 18 1.548 0.712 -5.505 1.00 0.00 O ATOM 223 CB ASP A 18 1.310 -2.294 -6.229 1.00 0.00 C ATOM 224 CG ASP A 18 -0.082 -1.904 -6.682 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.052 -2.194 -5.954 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.211 -1.303 -7.768 1.00 0.00 O ATOM 0 H ASP A 18 0.353 -2.574 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 18 2.812 -1.495 -4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.025 -2.040 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.353 -3.375 -6.096 1.00 0.00 H new ATOM 231 N GLY A 19 0.085 -0.085 -4.003 1.00 0.00 N ATOM 232 CA GLY A 19 -0.546 1.207 -3.829 1.00 0.00 C ATOM 233 C GLY A 19 -1.887 1.319 -4.531 1.00 0.00 C ATOM 234 O GLY A 19 -2.571 2.332 -4.405 1.00 0.00 O ATOM 0 H GLY A 19 -0.314 -0.839 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.684 1.396 -2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.120 1.983 -4.207 1.00 0.00 H new ATOM 238 N SER A 20 -2.288 0.274 -5.238 1.00 0.00 N ATOM 239 CA SER A 20 -3.576 0.272 -5.915 1.00 0.00 C ATOM 240 C SER A 20 -4.602 -0.513 -5.112 1.00 0.00 C ATOM 241 O SER A 20 -4.320 -1.610 -4.628 1.00 0.00 O ATOM 242 CB SER A 20 -3.442 -0.312 -7.320 1.00 0.00 C ATOM 243 OG SER A 20 -2.303 0.214 -7.979 1.00 0.00 O ATOM 0 H SER A 20 -1.743 -0.580 -5.358 1.00 0.00 H new ATOM 0 HA SER A 20 -3.919 1.303 -5.999 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.364 -1.398 -7.261 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.338 -0.088 -7.899 1.00 0.00 H new ATOM 0 HG SER A 20 -1.680 -0.514 -8.187 1.00 0.00 H new ATOM 249 N GLY A 21 -5.789 0.053 -4.973 1.00 0.00 N ATOM 250 CA GLY A 21 -6.840 -0.605 -4.234 1.00 0.00 C ATOM 251 C GLY A 21 -6.814 -0.251 -2.763 1.00 0.00 C ATOM 252 O GLY A 21 -6.044 0.606 -2.343 1.00 0.00 O ATOM 0 H GLY A 21 -6.043 0.961 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.806 -0.328 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.741 -1.684 -4.348 1.00 0.00 H new ATOM 256 N HIS A 22 -7.637 -0.938 -1.992 1.00 0.00 N ATOM 257 CA HIS A 22 -7.716 -0.765 -0.542 1.00 0.00 C ATOM 258 C HIS A 22 -8.257 -2.047 0.079 1.00 0.00 C ATOM 259 O HIS A 22 -9.068 -2.736 -0.538 1.00 0.00 O ATOM 260 CB HIS A 22 -8.643 0.404 -0.153 1.00 0.00 C ATOM 261 CG HIS A 22 -7.972 1.735 0.063 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.915 2.343 1.300 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.388 2.603 -0.800 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.332 3.522 1.186 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.003 3.704 -0.076 1.00 0.00 N ATOM 0 H HIS A 22 -8.280 -1.642 -2.354 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.715 -0.541 -0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.395 0.521 -0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.172 0.134 0.761 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.269 1.943 2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.251 2.455 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.155 4.219 1.992 1.00 0.00 H new ATOM 274 N ILE A 23 -7.900 -2.315 1.326 1.00 0.00 N ATOM 275 CA ILE A 23 -8.450 -3.463 2.040 1.00 0.00 C ATOM 276 C ILE A 23 -9.929 -3.221 2.346 1.00 0.00 C ATOM 277 O ILE A 23 -10.736 -4.152 2.375 1.00 0.00 O ATOM 278 CB ILE A 23 -7.654 -3.754 3.342 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.830 -5.036 3.188 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.562 -3.853 4.564 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.598 -6.195 2.583 1.00 0.00 C ATOM 0 H ILE A 23 -7.236 -1.758 1.864 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.360 -4.343 1.403 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.982 -2.911 3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.961 -4.824 2.564 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.455 -5.334 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.960 -4.057 5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.096 -2.912 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.280 -4.660 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.945 -7.064 2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.452 -6.436 3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.950 -5.919 1.589 1.00 0.00 H new ATOM 293 N THR A 24 -10.282 -1.951 2.503 1.00 0.00 N ATOM 294 CA THR A 24 -11.659 -1.560 2.760 1.00 0.00 C ATOM 295 C THR A 24 -12.541 -1.799 1.531 1.00 0.00 C ATOM 296 O THR A 24 -13.755 -1.959 1.653 1.00 0.00 O ATOM 297 CB THR A 24 -11.739 -0.073 3.188 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.068 0.262 3.613 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.326 0.848 2.050 1.00 0.00 C ATOM 0 H THR A 24 -9.627 -1.171 2.456 1.00 0.00 H new ATOM 0 HA THR A 24 -12.030 -2.181 3.576 1.00 0.00 H new ATOM 0 HB THR A 24 -11.049 0.065 4.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.098 1.204 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.392 1.885 2.379 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.300 0.625 1.756 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.989 0.695 1.199 1.00 0.00 H new ATOM 307 N GLY A 25 -11.921 -1.862 0.354 1.00 0.00 N ATOM 308 CA GLY A 25 -12.666 -2.091 -0.869 1.00 0.00 C ATOM 309 C GLY A 25 -13.627 -0.955 -1.173 1.00 0.00 C ATOM 310 O GLY A 25 -14.795 -1.186 -1.489 1.00 0.00 O ATOM 0 H GLY A 25 -10.914 -1.758 0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.971 -2.209 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.223 -3.024 -0.784 1.00 0.00 H new ATOM 314 N ASN A 26 -13.163 0.272 -0.972 1.00 0.00 N ATOM 315 CA ASN A 26 -14.020 1.444 -1.117 1.00 0.00 C ATOM 316 C ASN A 26 -13.317 2.564 -1.876 1.00 0.00 C ATOM 317 O ASN A 26 -13.778 3.706 -1.864 1.00 0.00 O ATOM 318 CB ASN A 26 -14.437 1.953 0.264 1.00 0.00 C ATOM 319 CG ASN A 26 -15.656 1.244 0.795 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.685 1.162 0.125 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.551 0.723 2.002 1.00 0.00 N ATOM 0 H ASN A 26 -12.200 0.482 -0.709 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.899 1.145 -1.688 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.610 1.820 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.638 3.023 0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.342 0.229 2.415 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.679 0.814 2.523 1.00 0.00 H new ATOM 328 N TYR A 27 -12.149 2.272 -2.440 1.00 0.00 N ATOM 329 CA TYR A 27 -11.354 3.298 -3.096 1.00 0.00 C ATOM 330 C TYR A 27 -10.772 2.790 -4.408 1.00 0.00 C ATOM 331 O TYR A 27 -11.105 1.695 -4.862 1.00 0.00 O ATOM 332 CB TYR A 27 -10.224 3.743 -2.175 1.00 0.00 C ATOM 333 CG TYR A 27 -10.693 4.558 -0.992 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.078 3.945 0.195 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.763 5.940 -1.071 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.519 4.691 1.269 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.204 6.691 -0.002 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.581 6.063 1.165 1.00 0.00 C ATOM 339 OH TYR A 27 -12.029 6.813 2.227 1.00 0.00 O ATOM 0 H TYR A 27 -11.736 1.339 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.007 4.143 -3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.694 2.862 -1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.508 4.331 -2.750 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.031 2.869 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.468 6.436 -1.984 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.814 4.202 2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.254 7.767 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.009 7.763 1.988 1.00 0.00 H new ATOM 349 N ALA A 28 -9.870 3.570 -4.982 1.00 0.00 N ATOM 350 CA ALA A 28 -9.204 3.191 -6.215 1.00 0.00 C ATOM 351 C ALA A 28 -7.728 2.915 -5.961 1.00 0.00 C ATOM 352 O ALA A 28 -7.170 1.946 -6.476 1.00 0.00 O ATOM 353 CB ALA A 28 -9.372 4.279 -7.264 1.00 0.00 C ATOM 0 H ALA A 28 -9.582 4.475 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.664 2.277 -6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.867 3.980 -8.183 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.433 4.430 -7.465 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.937 5.209 -6.897 1.00 0.00 H new ATOM 359 N SER A 29 -7.098 3.760 -5.149 1.00 0.00 N ATOM 360 CA SER A 29 -5.682 3.603 -4.832 1.00 0.00 C ATOM 361 C SER A 29 -5.315 4.392 -3.580 1.00 0.00 C ATOM 362 O SER A 29 -6.173 5.022 -2.962 1.00 0.00 O ATOM 363 CB SER A 29 -4.815 4.052 -6.019 1.00 0.00 C ATOM 364 OG SER A 29 -5.539 4.904 -6.898 1.00 0.00 O ATOM 0 H SER A 29 -7.545 4.559 -4.699 1.00 0.00 H new ATOM 0 HA SER A 29 -5.492 2.547 -4.638 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.932 4.574 -5.650 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.463 3.177 -6.566 1.00 0.00 H new ATOM 0 HG SER A 29 -4.961 5.174 -7.642 1.00 0.00 H new ATOM 370 N HIS A 30 -4.049 4.312 -3.191 1.00 0.00 N ATOM 371 CA HIS A 30 -3.548 5.000 -2.010 1.00 0.00 C ATOM 372 C HIS A 30 -2.054 5.279 -2.174 1.00 0.00 C ATOM 373 O HIS A 30 -1.513 5.118 -3.269 1.00 0.00 O ATOM 374 CB HIS A 30 -3.801 4.158 -0.756 1.00 0.00 C ATOM 375 CG HIS A 30 -3.200 2.789 -0.818 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.812 1.700 -1.408 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.996 2.352 -0.382 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.971 0.661 -1.316 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.871 1.020 -0.706 1.00 0.00 N ATOM 0 H HIS A 30 -3.342 3.768 -3.686 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.076 5.947 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.398 4.683 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.876 4.066 -0.602 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.738 1.689 -1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.257 2.948 0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.173 -0.331 -1.692 1.00 0.00 H new ATOM 387 N ARG A 31 -1.391 5.684 -1.095 1.00 0.00 N ATOM 388 CA ARG A 31 0.037 5.983 -1.144 1.00 0.00 C ATOM 389 C ARG A 31 0.675 5.864 0.237 1.00 0.00 C ATOM 390 O ARG A 31 1.821 6.260 0.437 1.00 0.00 O ATOM 391 CB ARG A 31 0.270 7.389 -1.698 1.00 0.00 C ATOM 392 CG ARG A 31 1.408 7.457 -2.701 1.00 0.00 C ATOM 393 CD ARG A 31 2.575 8.277 -2.171 1.00 0.00 C ATOM 394 NE ARG A 31 2.182 9.646 -1.835 1.00 0.00 N ATOM 395 CZ ARG A 31 2.711 10.347 -0.830 1.00 0.00 C ATOM 396 NH1 ARG A 31 3.639 9.798 -0.054 1.00 0.00 N ATOM 397 NH2 ARG A 31 2.308 11.591 -0.593 1.00 0.00 N ATOM 0 H ARG A 31 -1.818 5.813 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 31 0.504 5.253 -1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.646 7.741 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.482 8.067 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.748 6.448 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.048 7.896 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.986 7.791 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.368 8.302 -2.918 1.00 0.00 H new ATOM 0 HE ARG A 31 1.461 10.091 -2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.947 8.841 -0.226 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.044 10.333 0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.590 12.015 -1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.716 12.121 0.177 1.00 0.00 H new ATOM 411 N SER A 32 -0.061 5.293 1.176 1.00 0.00 N ATOM 412 CA SER A 32 0.438 5.099 2.530 1.00 0.00 C ATOM 413 C SER A 32 -0.087 3.792 3.113 1.00 0.00 C ATOM 414 O SER A 32 -0.972 3.162 2.531 1.00 0.00 O ATOM 415 CB SER A 32 0.022 6.275 3.417 1.00 0.00 C ATOM 416 OG SER A 32 -0.710 7.244 2.680 1.00 0.00 O ATOM 0 H SER A 32 -1.011 4.954 1.026 1.00 0.00 H new ATOM 0 HA SER A 32 1.526 5.049 2.494 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.585 5.911 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.909 6.738 3.850 1.00 0.00 H new ATOM 0 HG SER A 32 -0.964 7.982 3.272 1.00 0.00 H new ATOM 422 N LEU A 33 0.456 3.391 4.265 1.00 0.00 N ATOM 423 CA LEU A 33 0.066 2.142 4.913 1.00 0.00 C ATOM 424 C LEU A 33 -1.280 2.268 5.628 1.00 0.00 C ATOM 425 O LEU A 33 -1.525 1.610 6.643 1.00 0.00 O ATOM 426 CB LEU A 33 1.133 1.738 5.930 1.00 0.00 C ATOM 427 CG LEU A 33 1.982 0.542 5.530 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.353 0.627 6.180 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.281 -0.755 5.910 1.00 0.00 C ATOM 0 H LEU A 33 1.170 3.918 4.768 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.030 1.383 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.791 2.590 6.102 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.644 1.516 6.879 1.00 0.00 H new ATOM 0 HG LEU A 33 2.116 0.553 4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.950 -0.236 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.852 1.541 5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.242 0.637 7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.901 -1.603 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.119 -0.779 6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.321 -0.813 5.397 1.00 0.00 H new ATOM 441 N SER A 34 -2.146 3.116 5.103 1.00 0.00 N ATOM 442 CA SER A 34 -3.455 3.337 5.692 1.00 0.00 C ATOM 443 C SER A 34 -4.530 2.580 4.924 1.00 0.00 C ATOM 444 O SER A 34 -5.645 2.397 5.413 1.00 0.00 O ATOM 445 CB SER A 34 -3.770 4.831 5.695 1.00 0.00 C ATOM 446 OG SER A 34 -2.626 5.592 5.340 1.00 0.00 O ATOM 0 H SER A 34 -1.965 3.667 4.264 1.00 0.00 H new ATOM 0 HA SER A 34 -3.443 2.966 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.580 5.037 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.119 5.131 6.683 1.00 0.00 H new ATOM 0 HG SER A 34 -2.709 5.893 4.411 1.00 0.00 H new ATOM 452 N GLY A 35 -4.209 2.177 3.702 1.00 0.00 N ATOM 453 CA GLY A 35 -5.190 1.504 2.881 1.00 0.00 C ATOM 454 C GLY A 35 -4.600 0.403 2.029 1.00 0.00 C ATOM 455 O GLY A 35 -5.168 0.049 0.995 1.00 0.00 O ATOM 0 H GLY A 35 -3.294 2.304 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.964 1.083 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.675 2.235 2.234 1.00 0.00 H new ATOM 459 N CYS A 36 -3.484 -0.159 2.475 1.00 0.00 N ATOM 460 CA CYS A 36 -2.839 -1.252 1.766 1.00 0.00 C ATOM 461 C CYS A 36 -3.702 -2.512 1.784 1.00 0.00 C ATOM 462 O CYS A 36 -3.957 -3.087 2.846 1.00 0.00 O ATOM 463 CB CYS A 36 -1.478 -1.549 2.399 1.00 0.00 C ATOM 464 SG CYS A 36 -0.191 -0.339 1.972 1.00 0.00 S ATOM 0 H CYS A 36 -3.006 0.127 3.329 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.703 -0.948 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.590 -1.579 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.150 -2.540 2.085 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.572 0.354 0.940 1.00 0.00 H new ATOM 469 N PRO A 37 -4.126 -2.986 0.599 1.00 0.00 N ATOM 470 CA PRO A 37 -4.879 -4.231 0.473 1.00 0.00 C ATOM 471 C PRO A 37 -3.981 -5.439 0.716 1.00 0.00 C ATOM 472 O PRO A 37 -4.454 -6.553 0.932 1.00 0.00 O ATOM 473 CB PRO A 37 -5.376 -4.210 -0.973 1.00 0.00 C ATOM 474 CG PRO A 37 -4.394 -3.361 -1.705 1.00 0.00 C ATOM 475 CD PRO A 37 -3.867 -2.361 -0.710 1.00 0.00 C ATOM 0 HA PRO A 37 -5.688 -4.308 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.417 -5.216 -1.391 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.382 -3.796 -1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.584 -3.967 -2.112 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.869 -2.857 -2.547 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.804 -2.173 -0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.376 -1.401 -0.801 1.00 0.00 H new ATOM 483 N ARG A 38 -2.678 -5.186 0.742 1.00 0.00 N ATOM 484 CA ARG A 38 -1.695 -6.212 1.033 1.00 0.00 C ATOM 485 C ARG A 38 -0.899 -5.831 2.272 1.00 0.00 C ATOM 486 O ARG A 38 0.328 -5.953 2.295 1.00 0.00 O ATOM 487 CB ARG A 38 -0.750 -6.409 -0.151 1.00 0.00 C ATOM 488 CG ARG A 38 -1.381 -7.142 -1.316 1.00 0.00 C ATOM 489 CD ARG A 38 -1.076 -6.441 -2.626 1.00 0.00 C ATOM 490 NE ARG A 38 -2.285 -6.169 -3.401 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.375 -5.218 -4.328 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.325 -4.452 -4.602 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.515 -5.038 -4.976 1.00 0.00 N ATOM 0 H ARG A 38 -2.278 -4.265 0.562 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.220 -7.150 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.401 -5.434 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.127 -6.963 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.008 -8.166 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.460 -7.200 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.558 -5.504 -2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.399 -7.058 -3.217 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.109 -6.742 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.447 -4.592 -4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.396 -3.724 -5.313 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.320 -5.627 -4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.588 -4.310 -5.687 1.00 0.00 H new