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 -154:sc= -0.142 USER MOD Set 1.2: A 14 THR OG1 : rot 113:sc= 1.19 USER MOD Set 1.3: A 17 CYS SG : rot -155:sc= -3.11! USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.223 K(o=-0.54,f=-8.1!) USER MOD Set 1.5: A 36 CYS SG : rot -15:sc= 1.31 USER MOD Single : A 20 SER OG : rot 107:sc= 1.24 USER MOD Single : A 22 HIS : no HE2:sc= -5.19! C(o=-5.2!,f=-4.7!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.758 K(o=0.76,f=0) 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 160:sc= 0.775 USER MOD Single : A 34 SER OG : rot 180:sc= -0.573 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.733 3.072 -2.051 1.00 0.00 N ATOM 151 CA CYS A 12 2.692 3.208 -0.601 1.00 0.00 C ATOM 152 C CYS A 12 3.987 2.732 0.078 1.00 0.00 C ATOM 153 O CYS A 12 4.861 2.154 -0.566 1.00 0.00 O ATOM 154 CB CYS A 12 1.518 2.381 -0.113 1.00 0.00 C ATOM 155 SG CYS A 12 1.506 0.700 -0.808 1.00 0.00 S ATOM 0 HA CYS A 12 2.585 4.262 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.549 2.320 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.589 2.886 -0.377 1.00 0.00 H new ATOM 0 HG CYS A 12 0.289 0.244 -0.821 1.00 0.00 H new ATOM 160 N PRO A 13 4.101 2.939 1.408 1.00 0.00 N ATOM 161 CA PRO A 13 5.269 2.512 2.198 1.00 0.00 C ATOM 162 C PRO A 13 5.512 1.000 2.150 1.00 0.00 C ATOM 163 O PRO A 13 6.638 0.538 2.338 1.00 0.00 O ATOM 164 CB PRO A 13 4.903 2.931 3.628 1.00 0.00 C ATOM 165 CG PRO A 13 3.897 4.009 3.467 1.00 0.00 C ATOM 166 CD PRO A 13 3.112 3.641 2.246 1.00 0.00 C ATOM 0 HA PRO A 13 6.187 2.958 1.815 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.496 2.092 4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.779 3.286 4.171 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.252 4.078 4.343 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.377 4.980 3.347 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.264 3.001 2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.712 4.522 1.744 1.00 0.00 H new ATOM 174 N THR A 14 4.447 0.235 1.951 1.00 0.00 N ATOM 175 CA THR A 14 4.538 -1.220 1.933 1.00 0.00 C ATOM 176 C THR A 14 5.167 -1.729 0.632 1.00 0.00 C ATOM 177 O THR A 14 4.723 -1.378 -0.460 1.00 0.00 O ATOM 178 CB THR A 14 3.150 -1.856 2.121 1.00 0.00 C ATOM 179 OG1 THR A 14 2.490 -1.243 3.236 1.00 0.00 O ATOM 180 CG2 THR A 14 3.257 -3.355 2.358 1.00 0.00 C ATOM 0 H THR A 14 3.506 0.599 1.799 1.00 0.00 H new ATOM 0 HA THR A 14 5.181 -1.513 2.763 1.00 0.00 H new ATOM 0 HB THR A 14 2.575 -1.694 1.209 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.714 -0.736 2.918 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.260 -3.775 2.487 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.741 -3.825 1.502 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.848 -3.540 3.255 1.00 0.00 H new ATOM 188 N PRO A 15 6.279 -2.479 0.738 1.00 0.00 N ATOM 189 CA PRO A 15 7.027 -2.969 -0.429 1.00 0.00 C ATOM 190 C PRO A 15 6.281 -4.063 -1.193 1.00 0.00 C ATOM 191 O PRO A 15 6.388 -4.162 -2.417 1.00 0.00 O ATOM 192 CB PRO A 15 8.319 -3.535 0.177 1.00 0.00 C ATOM 193 CG PRO A 15 8.398 -2.936 1.535 1.00 0.00 C ATOM 194 CD PRO A 15 6.978 -2.797 1.993 1.00 0.00 C ATOM 0 HA PRO A 15 7.191 -2.175 -1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.289 -4.623 0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.188 -3.267 -0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.969 -3.572 2.212 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.899 -1.968 1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.604 -3.715 2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.864 -2.006 2.734 1.00 0.00 H new ATOM 202 N GLY A 16 5.555 -4.903 -0.464 1.00 0.00 N ATOM 203 CA GLY A 16 4.829 -5.993 -1.085 1.00 0.00 C ATOM 204 C GLY A 16 3.536 -5.520 -1.712 1.00 0.00 C ATOM 205 O GLY A 16 3.219 -5.873 -2.847 1.00 0.00 O ATOM 0 H GLY A 16 5.457 -4.847 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.454 -6.459 -1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.613 -6.758 -0.339 1.00 0.00 H new ATOM 209 N CYS A 17 2.857 -4.629 -1.012 1.00 0.00 N ATOM 210 CA CYS A 17 1.662 -3.996 -1.531 1.00 0.00 C ATOM 211 C CYS A 17 2.048 -3.024 -2.645 1.00 0.00 C ATOM 212 O CYS A 17 3.114 -2.404 -2.593 1.00 0.00 O ATOM 213 CB CYS A 17 0.949 -3.278 -0.385 1.00 0.00 C ATOM 214 SG CYS A 17 -0.572 -2.392 -0.841 1.00 0.00 S ATOM 0 H CYS A 17 3.118 -4.326 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 17 0.984 -4.738 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.705 -4.011 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.643 -2.566 0.062 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.785 -1.431 0.008 1.00 0.00 H new ATOM 219 N ASP A 18 1.268 -2.996 -3.713 1.00 0.00 N ATOM 220 CA ASP A 18 1.624 -2.200 -4.880 1.00 0.00 C ATOM 221 C ASP A 18 1.191 -0.746 -4.701 1.00 0.00 C ATOM 222 O ASP A 18 1.906 0.174 -5.096 1.00 0.00 O ATOM 223 CB ASP A 18 1.012 -2.790 -6.160 1.00 0.00 C ATOM 224 CG ASP A 18 -0.349 -2.212 -6.500 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.344 -2.590 -5.847 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.430 -1.376 -7.419 1.00 0.00 O ATOM 0 H ASP A 18 0.391 -3.510 -3.798 1.00 0.00 H new ATOM 0 HA ASP A 18 2.709 -2.225 -4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.692 -2.613 -6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.921 -3.870 -6.046 1.00 0.00 H new ATOM 231 N GLY A 19 0.056 -0.549 -4.044 1.00 0.00 N ATOM 232 CA GLY A 19 -0.433 0.793 -3.797 1.00 0.00 C ATOM 233 C GLY A 19 -1.808 1.028 -4.392 1.00 0.00 C ATOM 234 O GLY A 19 -2.482 1.998 -4.046 1.00 0.00 O ATOM 0 H GLY A 19 -0.535 -1.295 -3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.470 0.971 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.269 1.515 -4.215 1.00 0.00 H new ATOM 238 N SER A 20 -2.255 0.113 -5.239 1.00 0.00 N ATOM 239 CA SER A 20 -3.581 0.210 -5.831 1.00 0.00 C ATOM 240 C SER A 20 -4.589 -0.608 -5.033 1.00 0.00 C ATOM 241 O SER A 20 -4.301 -1.729 -4.606 1.00 0.00 O ATOM 242 CB SER A 20 -3.553 -0.266 -7.285 1.00 0.00 C ATOM 243 OG SER A 20 -2.409 0.228 -7.960 1.00 0.00 O ATOM 0 H SER A 20 -1.720 -0.704 -5.532 1.00 0.00 H new ATOM 0 HA SER A 20 -3.887 1.256 -5.808 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.555 -1.356 -7.315 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.455 0.068 -7.798 1.00 0.00 H new ATOM 0 HG SER A 20 -1.766 -0.500 -8.090 1.00 0.00 H new ATOM 249 N GLY A 21 -5.762 -0.034 -4.812 1.00 0.00 N ATOM 250 CA GLY A 21 -6.791 -0.718 -4.061 1.00 0.00 C ATOM 251 C GLY A 21 -6.781 -0.332 -2.597 1.00 0.00 C ATOM 252 O GLY A 21 -6.027 0.547 -2.194 1.00 0.00 O ATOM 0 H GLY A 21 -6.019 0.897 -5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.766 -0.487 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.650 -1.795 -4.152 1.00 0.00 H new ATOM 256 N HIS A 22 -7.623 -0.984 -1.813 1.00 0.00 N ATOM 257 CA HIS A 22 -7.731 -0.741 -0.376 1.00 0.00 C ATOM 258 C HIS A 22 -8.252 -1.990 0.315 1.00 0.00 C ATOM 259 O HIS A 22 -8.906 -2.816 -0.318 1.00 0.00 O ATOM 260 CB HIS A 22 -8.691 0.420 -0.072 1.00 0.00 C ATOM 261 CG HIS A 22 -8.050 1.766 0.090 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.021 2.422 1.299 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.465 2.603 -0.799 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.454 3.600 1.146 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.104 3.738 -0.115 1.00 0.00 N ATOM 0 H HIS A 22 -8.259 -1.705 -2.155 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.738 -0.482 -0.008 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.424 0.481 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.238 0.186 0.841 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.383 2.053 2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.311 2.413 -1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.301 4.332 1.926 1.00 0.00 H new ATOM 274 N ILE A 23 -8.109 -2.042 1.632 1.00 0.00 N ATOM 275 CA ILE A 23 -8.711 -3.114 2.413 1.00 0.00 C ATOM 276 C ILE A 23 -10.224 -2.902 2.475 1.00 0.00 C ATOM 277 O ILE A 23 -11.003 -3.851 2.398 1.00 0.00 O ATOM 278 CB ILE A 23 -8.099 -3.188 3.841 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.097 -4.344 3.925 1.00 0.00 C ATOM 280 CG2 ILE A 23 -9.171 -3.338 4.916 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.646 -5.663 3.418 1.00 0.00 C ATOM 0 H ILE A 23 -7.585 -1.359 2.179 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.501 -4.066 1.927 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.582 -2.246 4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.208 -4.085 3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.782 -4.466 4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.698 -3.386 5.897 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.845 -2.482 4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.736 -4.253 4.741 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.881 -6.434 3.508 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.518 -5.945 4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.935 -5.559 2.372 1.00 0.00 H new ATOM 293 N THR A 24 -10.628 -1.638 2.504 1.00 0.00 N ATOM 294 CA THR A 24 -12.038 -1.288 2.488 1.00 0.00 C ATOM 295 C THR A 24 -12.627 -1.440 1.080 1.00 0.00 C ATOM 296 O THR A 24 -13.835 -1.614 0.913 1.00 0.00 O ATOM 297 CB THR A 24 -12.260 0.149 3.022 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.548 0.253 3.640 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.134 1.187 1.918 1.00 0.00 C ATOM 0 H THR A 24 -9.996 -0.838 2.539 1.00 0.00 H new ATOM 0 HA THR A 24 -12.560 -1.980 3.150 1.00 0.00 H new ATOM 0 HB THR A 24 -11.483 0.348 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.677 1.165 3.975 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.296 2.182 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.137 1.135 1.481 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.878 0.990 1.147 1.00 0.00 H new ATOM 307 N GLY A 25 -11.747 -1.464 0.080 1.00 0.00 N ATOM 308 CA GLY A 25 -12.165 -1.706 -1.294 1.00 0.00 C ATOM 309 C GLY A 25 -13.060 -0.614 -1.866 1.00 0.00 C ATOM 310 O GLY A 25 -13.791 -0.850 -2.829 1.00 0.00 O ATOM 0 H GLY A 25 -10.744 -1.319 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.279 -1.803 -1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.694 -2.658 -1.341 1.00 0.00 H new ATOM 314 N ASN A 26 -13.048 0.556 -1.240 1.00 0.00 N ATOM 315 CA ASN A 26 -13.925 1.659 -1.637 1.00 0.00 C ATOM 316 C ASN A 26 -13.161 2.767 -2.352 1.00 0.00 C ATOM 317 O ASN A 26 -13.667 3.879 -2.499 1.00 0.00 O ATOM 318 CB ASN A 26 -14.614 2.241 -0.401 1.00 0.00 C ATOM 319 CG ASN A 26 -15.935 1.568 -0.103 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.999 2.152 -0.297 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.875 0.336 0.378 1.00 0.00 N ATOM 0 H ASN A 26 -12.438 0.770 -0.451 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.664 1.257 -2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.955 2.138 0.461 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.779 3.308 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.734 -0.166 0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.970 -0.111 0.524 1.00 0.00 H new ATOM 328 N TYR A 27 -11.912 2.504 -2.707 1.00 0.00 N ATOM 329 CA TYR A 27 -11.072 3.519 -3.318 1.00 0.00 C ATOM 330 C TYR A 27 -10.396 2.986 -4.578 1.00 0.00 C ATOM 331 O TYR A 27 -10.574 1.824 -4.951 1.00 0.00 O ATOM 332 CB TYR A 27 -10.011 3.982 -2.321 1.00 0.00 C ATOM 333 CG TYR A 27 -10.570 4.730 -1.129 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.151 4.047 -0.070 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.517 6.116 -1.066 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.667 4.721 1.015 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.032 6.798 0.022 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.606 6.094 1.059 1.00 0.00 C ATOM 339 OH TYR A 27 -12.127 6.765 2.144 1.00 0.00 O ATOM 0 H TYR A 27 -11.460 1.598 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.704 4.362 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.458 3.113 -1.965 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.297 4.624 -2.838 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.199 2.968 -0.097 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.068 6.669 -1.877 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.118 4.173 1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.985 7.876 0.059 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.004 7.730 2.022 1.00 0.00 H new ATOM 349 N ALA A 28 -9.571 3.822 -5.188 1.00 0.00 N ATOM 350 CA ALA A 28 -8.828 3.436 -6.373 1.00 0.00 C ATOM 351 C ALA A 28 -7.401 3.057 -6.008 1.00 0.00 C ATOM 352 O ALA A 28 -6.877 2.041 -6.470 1.00 0.00 O ATOM 353 CB ALA A 28 -8.833 4.565 -7.392 1.00 0.00 C ATOM 0 H ALA A 28 -9.400 4.778 -4.878 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.313 2.566 -6.816 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.272 4.260 -8.275 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.860 4.794 -7.676 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.371 5.451 -6.956 1.00 0.00 H new ATOM 359 N SER A 29 -6.778 3.865 -5.158 1.00 0.00 N ATOM 360 CA SER A 29 -5.410 3.618 -4.737 1.00 0.00 C ATOM 361 C SER A 29 -5.105 4.346 -3.434 1.00 0.00 C ATOM 362 O SER A 29 -5.954 5.060 -2.896 1.00 0.00 O ATOM 363 CB SER A 29 -4.439 4.070 -5.831 1.00 0.00 C ATOM 364 OG SER A 29 -4.703 5.404 -6.230 1.00 0.00 O ATOM 0 H SER A 29 -7.202 4.697 -4.748 1.00 0.00 H new ATOM 0 HA SER A 29 -5.288 2.548 -4.568 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.415 3.992 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.522 3.407 -6.692 1.00 0.00 H new ATOM 0 HG SER A 29 -4.068 5.668 -6.928 1.00 0.00 H new ATOM 370 N HIS A 30 -3.896 4.151 -2.929 1.00 0.00 N ATOM 371 CA HIS A 30 -3.449 4.791 -1.704 1.00 0.00 C ATOM 372 C HIS A 30 -1.940 5.036 -1.771 1.00 0.00 C ATOM 373 O HIS A 30 -1.266 4.532 -2.670 1.00 0.00 O ATOM 374 CB HIS A 30 -3.794 3.919 -0.493 1.00 0.00 C ATOM 375 CG HIS A 30 -3.193 2.551 -0.547 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.772 1.476 -1.193 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.014 2.101 -0.057 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.940 0.434 -1.080 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.877 0.774 -0.406 1.00 0.00 N ATOM 0 H HIS A 30 -3.198 3.544 -3.358 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.959 5.748 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.454 4.420 0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.878 3.828 -0.419 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.673 1.476 -1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.302 2.682 0.510 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.123 -0.549 -1.489 1.00 0.00 H new ATOM 387 N ARG A 31 -1.411 5.785 -0.817 1.00 0.00 N ATOM 388 CA ARG A 31 0.020 6.069 -0.780 1.00 0.00 C ATOM 389 C ARG A 31 0.556 5.962 0.641 1.00 0.00 C ATOM 390 O ARG A 31 1.713 6.287 0.905 1.00 0.00 O ATOM 391 CB ARG A 31 0.316 7.462 -1.344 1.00 0.00 C ATOM 392 CG ARG A 31 -0.553 8.559 -0.755 1.00 0.00 C ATOM 393 CD ARG A 31 0.261 9.534 0.079 1.00 0.00 C ATOM 394 NE ARG A 31 -0.285 9.679 1.429 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.863 10.787 1.889 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.974 11.861 1.114 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.337 10.817 3.127 1.00 0.00 N ATOM 0 H ARG A 31 -1.947 6.208 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 31 0.521 5.327 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.363 7.703 -1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.178 7.443 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.054 9.098 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.332 8.113 -0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.293 9.188 0.139 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.279 10.507 -0.413 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.219 8.879 2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.615 11.840 0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.418 12.706 1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.258 9.993 3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.780 11.664 3.483 1.00 0.00 H new ATOM 411 N SER A 32 -0.291 5.508 1.550 1.00 0.00 N ATOM 412 CA SER A 32 0.094 5.354 2.941 1.00 0.00 C ATOM 413 C SER A 32 -0.323 3.979 3.452 1.00 0.00 C ATOM 414 O SER A 32 -1.095 3.279 2.799 1.00 0.00 O ATOM 415 CB SER A 32 -0.543 6.459 3.785 1.00 0.00 C ATOM 416 OG SER A 32 -1.092 7.482 2.964 1.00 0.00 O ATOM 0 H SER A 32 -1.254 5.239 1.347 1.00 0.00 H new ATOM 0 HA SER A 32 1.178 5.437 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.326 6.034 4.414 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.205 6.887 4.453 1.00 0.00 H new ATOM 0 HG SER A 32 -1.753 7.993 3.476 1.00 0.00 H new ATOM 422 N LEU A 33 0.198 3.593 4.610 1.00 0.00 N ATOM 423 CA LEU A 33 -0.063 2.275 5.177 1.00 0.00 C ATOM 424 C LEU A 33 -1.447 2.192 5.825 1.00 0.00 C ATOM 425 O LEU A 33 -1.721 1.282 6.610 1.00 0.00 O ATOM 426 CB LEU A 33 1.001 1.958 6.227 1.00 0.00 C ATOM 427 CG LEU A 33 2.037 0.924 5.810 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.365 1.198 6.499 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.547 -0.475 6.133 1.00 0.00 C ATOM 0 H LEU A 33 0.809 4.179 5.179 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.030 1.551 4.363 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.518 2.882 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.503 1.606 7.130 1.00 0.00 H new ATOM 0 HG LEU A 33 2.187 0.996 4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.096 0.450 6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.721 2.190 6.221 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.231 1.150 7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.299 -1.203 5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.372 -0.561 7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.618 -0.668 5.597 1.00 0.00 H new ATOM 441 N SER A 34 -2.305 3.152 5.522 1.00 0.00 N ATOM 442 CA SER A 34 -3.636 3.196 6.107 1.00 0.00 C ATOM 443 C SER A 34 -4.658 2.476 5.232 1.00 0.00 C ATOM 444 O SER A 34 -5.819 2.326 5.620 1.00 0.00 O ATOM 445 CB SER A 34 -4.065 4.646 6.309 1.00 0.00 C ATOM 446 OG SER A 34 -3.080 5.546 5.817 1.00 0.00 O ATOM 0 H SER A 34 -2.104 3.913 4.873 1.00 0.00 H new ATOM 0 HA SER A 34 -3.595 2.685 7.069 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.011 4.823 5.798 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.236 4.833 7.369 1.00 0.00 H new ATOM 0 HG SER A 34 -3.380 6.468 5.957 1.00 0.00 H new ATOM 452 N GLY A 35 -4.252 2.086 4.030 1.00 0.00 N ATOM 453 CA GLY A 35 -5.185 1.461 3.114 1.00 0.00 C ATOM 454 C GLY A 35 -4.583 0.301 2.350 1.00 0.00 C ATOM 455 O GLY A 35 -5.100 -0.078 1.301 1.00 0.00 O ATOM 0 H GLY A 35 -3.301 2.190 3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.052 1.109 3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.544 2.207 2.405 1.00 0.00 H new ATOM 459 N CYS A 36 -3.498 -0.258 2.877 1.00 0.00 N ATOM 460 CA CYS A 36 -2.809 -1.378 2.236 1.00 0.00 C ATOM 461 C CYS A 36 -3.635 -2.666 2.296 1.00 0.00 C ATOM 462 O CYS A 36 -3.838 -3.235 3.368 1.00 0.00 O ATOM 463 CB CYS A 36 -1.451 -1.599 2.904 1.00 0.00 C ATOM 464 SG CYS A 36 -0.166 -0.430 2.358 1.00 0.00 S ATOM 0 H CYS A 36 -3.073 0.048 3.752 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.668 -1.125 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.570 -1.516 3.984 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.116 -2.616 2.698 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.558 0.171 1.274 1.00 0.00 H new ATOM 469 N PRO A 37 -4.113 -3.147 1.138 1.00 0.00 N ATOM 470 CA PRO A 37 -4.904 -4.372 1.056 1.00 0.00 C ATOM 471 C PRO A 37 -4.034 -5.629 1.084 1.00 0.00 C ATOM 472 O PRO A 37 -4.515 -6.721 1.381 1.00 0.00 O ATOM 473 CB PRO A 37 -5.612 -4.231 -0.289 1.00 0.00 C ATOM 474 CG PRO A 37 -4.677 -3.431 -1.124 1.00 0.00 C ATOM 475 CD PRO A 37 -3.953 -2.508 -0.181 1.00 0.00 C ATOM 0 HA PRO A 37 -5.582 -4.486 1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.809 -5.205 -0.737 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.574 -3.730 -0.180 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.975 -4.078 -1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.219 -2.866 -1.882 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.902 -2.407 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.383 -1.507 -0.194 1.00 0.00 H new ATOM 483 N ARG A 38 -2.744 -5.467 0.803 1.00 0.00 N ATOM 484 CA ARG A 38 -1.808 -6.585 0.832 1.00 0.00 C ATOM 485 C ARG A 38 -0.621 -6.256 1.728 1.00 0.00 C ATOM 486 O ARG A 38 0.536 -6.436 1.344 1.00 0.00 O ATOM 487 CB ARG A 38 -1.314 -6.926 -0.577 1.00 0.00 C ATOM 488 CG ARG A 38 -2.383 -7.504 -1.475 1.00 0.00 C ATOM 489 CD ARG A 38 -2.297 -6.895 -2.856 1.00 0.00 C ATOM 490 NE ARG A 38 -3.515 -6.176 -3.213 1.00 0.00 N ATOM 491 CZ ARG A 38 -3.536 -5.101 -4.002 1.00 0.00 C ATOM 492 NH1 ARG A 38 -2.412 -4.661 -4.552 1.00 0.00 N ATOM 493 NH2 ARG A 38 -4.683 -4.480 -4.253 1.00 0.00 N ATOM 0 H ARG A 38 -2.324 -4.572 0.553 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.333 -7.452 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.913 -6.024 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.492 -7.638 -0.501 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.267 -8.586 -1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.368 -7.314 -1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.448 -6.213 -2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.112 -7.681 -3.588 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.401 -6.515 -2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.532 -5.145 -4.371 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.427 -3.839 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.550 -4.825 -3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.696 -3.658 -4.857 1.00 0.00 H new