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= 0.457 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.471 K(o=0.93,f=0.37) USER MOD Set 2.1: A 12 CYS SG : rot -176:sc= -1.43! USER MOD Set 2.2: A 14 THR OG1 : rot 94:sc= 0.817 USER MOD Set 2.3: A 17 CYS SG : rot 170:sc= -1.4! USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.662 K(o=-0.065,f=-9.8!) USER MOD Set 2.5: A 36 CYS SG : rot -9:sc= 1.29 USER MOD Single : A 20 SER OG : rot 100:sc= 1.31 USER MOD Single : A 22 HIS : no HE2:sc= -5.58! C(o=-5.6!,f=-5.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0261 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0727 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.849 2.762 -1.952 1.00 0.00 N ATOM 151 CA CYS A 12 3.426 3.127 -0.615 1.00 0.00 C ATOM 152 C CYS A 12 4.320 2.430 0.420 1.00 0.00 C ATOM 153 O CYS A 12 5.241 1.703 0.042 1.00 0.00 O ATOM 154 CB CYS A 12 1.966 2.720 -0.456 1.00 0.00 C ATOM 155 SG CYS A 12 1.473 1.395 -1.594 1.00 0.00 S ATOM 0 HA CYS A 12 3.518 4.201 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.795 2.393 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.331 3.590 -0.623 1.00 0.00 H new ATOM 0 HG CYS A 12 0.203 1.156 -1.457 1.00 0.00 H new ATOM 160 N PRO A 13 4.143 2.713 1.724 1.00 0.00 N ATOM 161 CA PRO A 13 5.004 2.153 2.776 1.00 0.00 C ATOM 162 C PRO A 13 5.112 0.624 2.734 1.00 0.00 C ATOM 163 O PRO A 13 6.123 0.059 3.156 1.00 0.00 O ATOM 164 CB PRO A 13 4.318 2.604 4.061 1.00 0.00 C ATOM 165 CG PRO A 13 3.639 3.875 3.692 1.00 0.00 C ATOM 166 CD PRO A 13 3.182 3.693 2.273 1.00 0.00 C ATOM 0 HA PRO A 13 6.034 2.495 2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.604 1.859 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.039 2.757 4.864 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.795 4.075 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.319 4.722 3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.158 3.321 2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.206 4.632 1.720 1.00 0.00 H new ATOM 174 N THR A 14 4.088 -0.038 2.214 1.00 0.00 N ATOM 175 CA THR A 14 4.091 -1.493 2.107 1.00 0.00 C ATOM 176 C THR A 14 4.864 -1.968 0.878 1.00 0.00 C ATOM 177 O THR A 14 4.586 -1.558 -0.248 1.00 0.00 O ATOM 178 CB THR A 14 2.660 -2.050 2.066 1.00 0.00 C ATOM 179 OG1 THR A 14 1.923 -1.558 3.192 1.00 0.00 O ATOM 180 CG2 THR A 14 2.667 -3.571 2.088 1.00 0.00 C ATOM 0 H THR A 14 3.243 0.409 1.859 1.00 0.00 H new ATOM 0 HA THR A 14 4.593 -1.873 2.997 1.00 0.00 H new ATOM 0 HB THR A 14 2.188 -1.721 1.140 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.432 -0.750 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.642 -3.940 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.213 -3.945 1.222 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.152 -3.919 3.000 1.00 0.00 H new ATOM 188 N PRO A 15 5.906 -2.790 1.098 1.00 0.00 N ATOM 189 CA PRO A 15 6.779 -3.284 0.027 1.00 0.00 C ATOM 190 C PRO A 15 6.057 -4.219 -0.939 1.00 0.00 C ATOM 191 O PRO A 15 6.259 -4.143 -2.155 1.00 0.00 O ATOM 192 CB PRO A 15 7.882 -4.043 0.778 1.00 0.00 C ATOM 193 CG PRO A 15 7.823 -3.526 2.168 1.00 0.00 C ATOM 194 CD PRO A 15 6.376 -3.229 2.420 1.00 0.00 C ATOM 0 HA PRO A 15 7.149 -2.468 -0.594 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.711 -5.119 0.749 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.860 -3.864 0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.203 -4.261 2.877 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.434 -2.630 2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.836 -4.109 2.771 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.246 -2.453 3.175 1.00 0.00 H new ATOM 202 N GLY A 16 5.249 -5.128 -0.399 1.00 0.00 N ATOM 203 CA GLY A 16 4.564 -6.101 -1.230 1.00 0.00 C ATOM 204 C GLY A 16 3.290 -5.560 -1.850 1.00 0.00 C ATOM 205 O GLY A 16 2.528 -6.305 -2.471 1.00 0.00 O ATOM 0 H GLY A 16 5.057 -5.207 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.236 -6.430 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.325 -6.979 -0.630 1.00 0.00 H new ATOM 209 N CYS A 17 3.040 -4.276 -1.654 1.00 0.00 N ATOM 210 CA CYS A 17 1.842 -3.634 -2.167 1.00 0.00 C ATOM 211 C CYS A 17 2.049 -3.142 -3.605 1.00 0.00 C ATOM 212 O CYS A 17 3.123 -3.320 -4.188 1.00 0.00 O ATOM 213 CB CYS A 17 1.486 -2.474 -1.252 1.00 0.00 C ATOM 214 SG CYS A 17 -0.236 -1.907 -1.345 1.00 0.00 S ATOM 0 H CYS A 17 3.659 -3.652 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 17 1.026 -4.356 -2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.699 -2.766 -0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.140 -1.634 -1.487 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.472 -1.074 -0.375 1.00 0.00 H new ATOM 219 N ASP A 18 1.020 -2.511 -4.166 1.00 0.00 N ATOM 220 CA ASP A 18 1.097 -1.973 -5.523 1.00 0.00 C ATOM 221 C ASP A 18 0.757 -0.484 -5.537 1.00 0.00 C ATOM 222 O ASP A 18 1.245 0.265 -6.384 1.00 0.00 O ATOM 223 CB ASP A 18 0.165 -2.741 -6.476 1.00 0.00 C ATOM 224 CG ASP A 18 -1.216 -2.123 -6.601 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.985 -2.170 -5.621 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.542 -1.591 -7.684 1.00 0.00 O ATOM 0 H ASP A 18 0.124 -2.360 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 18 2.122 -2.098 -5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.625 -2.786 -7.463 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.064 -3.768 -6.124 1.00 0.00 H new ATOM 231 N GLY A 19 -0.023 -0.043 -4.556 1.00 0.00 N ATOM 232 CA GLY A 19 -0.347 1.369 -4.450 1.00 0.00 C ATOM 233 C GLY A 19 -1.775 1.682 -4.855 1.00 0.00 C ATOM 234 O GLY A 19 -2.250 2.803 -4.669 1.00 0.00 O ATOM 0 H GLY A 19 -0.436 -0.635 -3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.186 1.697 -3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.336 1.941 -5.078 1.00 0.00 H new ATOM 238 N SER A 20 -2.474 0.696 -5.383 1.00 0.00 N ATOM 239 CA SER A 20 -3.855 0.884 -5.791 1.00 0.00 C ATOM 240 C SER A 20 -4.779 0.009 -4.959 1.00 0.00 C ATOM 241 O SER A 20 -4.331 -0.938 -4.313 1.00 0.00 O ATOM 242 CB SER A 20 -4.016 0.564 -7.278 1.00 0.00 C ATOM 243 OG SER A 20 -2.795 0.756 -7.974 1.00 0.00 O ATOM 0 H SER A 20 -2.110 -0.244 -5.540 1.00 0.00 H new ATOM 0 HA SER A 20 -4.126 1.927 -5.627 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.349 -0.467 -7.398 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.789 1.201 -7.709 1.00 0.00 H new ATOM 0 HG SER A 20 -2.352 -0.109 -8.103 1.00 0.00 H new ATOM 249 N GLY A 21 -6.048 0.377 -4.911 1.00 0.00 N ATOM 250 CA GLY A 21 -7.000 -0.372 -4.119 1.00 0.00 C ATOM 251 C GLY A 21 -6.895 -0.044 -2.650 1.00 0.00 C ATOM 252 O GLY A 21 -6.203 0.891 -2.272 1.00 0.00 O ATOM 0 H GLY A 21 -6.437 1.180 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.010 -0.157 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.833 -1.439 -4.265 1.00 0.00 H new ATOM 256 N HIS A 22 -7.607 -0.798 -1.837 1.00 0.00 N ATOM 257 CA HIS A 22 -7.622 -0.619 -0.385 1.00 0.00 C ATOM 258 C HIS A 22 -8.032 -1.927 0.284 1.00 0.00 C ATOM 259 O HIS A 22 -8.687 -2.765 -0.338 1.00 0.00 O ATOM 260 CB HIS A 22 -8.622 0.473 0.041 1.00 0.00 C ATOM 261 CG HIS A 22 -8.069 1.863 0.219 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.068 2.506 1.441 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.573 2.760 -0.667 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.605 3.732 1.294 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.299 3.911 0.028 1.00 0.00 N ATOM 0 H HIS A 22 -8.200 -1.562 -2.161 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.620 -0.320 -0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.417 0.516 -0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.081 0.166 0.981 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.378 2.096 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.421 2.599 -1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.496 4.465 2.080 1.00 0.00 H new ATOM 274 N ILE A 23 -7.789 -2.034 1.583 1.00 0.00 N ATOM 275 CA ILE A 23 -8.282 -3.173 2.348 1.00 0.00 C ATOM 276 C ILE A 23 -9.790 -3.025 2.559 1.00 0.00 C ATOM 277 O ILE A 23 -10.527 -4.011 2.631 1.00 0.00 O ATOM 278 CB ILE A 23 -7.534 -3.316 3.705 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.697 -4.601 3.720 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.490 -3.291 4.897 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.463 -5.843 3.304 1.00 0.00 C ATOM 0 H ILE A 23 -7.258 -1.353 2.126 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.088 -4.086 1.785 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.873 -2.455 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.843 -4.474 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.299 -4.751 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.922 -3.394 5.821 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.033 -2.346 4.908 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.198 -4.115 4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.801 -6.708 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.301 -5.998 3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.838 -5.716 2.288 1.00 0.00 H new ATOM 293 N THR A 24 -10.250 -1.778 2.581 1.00 0.00 N ATOM 294 CA THR A 24 -11.668 -1.483 2.713 1.00 0.00 C ATOM 295 C THR A 24 -12.411 -1.808 1.413 1.00 0.00 C ATOM 296 O THR A 24 -13.614 -2.063 1.423 1.00 0.00 O ATOM 297 CB THR A 24 -11.898 -0.001 3.106 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.266 0.226 3.459 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.508 0.939 1.979 1.00 0.00 C ATOM 0 H THR A 24 -9.655 -0.953 2.508 1.00 0.00 H new ATOM 0 HA THR A 24 -12.065 -2.112 3.510 1.00 0.00 H new ATOM 0 HB THR A 24 -11.264 0.204 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.389 1.167 3.705 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.682 1.970 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.453 0.805 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.109 0.719 1.097 1.00 0.00 H new ATOM 307 N GLY A 25 -11.669 -1.858 0.306 1.00 0.00 N ATOM 308 CA GLY A 25 -12.267 -2.181 -0.979 1.00 0.00 C ATOM 309 C GLY A 25 -13.306 -1.158 -1.392 1.00 0.00 C ATOM 310 O GLY A 25 -14.390 -1.516 -1.857 1.00 0.00 O ATOM 0 H GLY A 25 -10.665 -1.680 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.488 -2.234 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.729 -3.167 -0.927 1.00 0.00 H new ATOM 314 N ASN A 26 -13.023 0.106 -1.108 1.00 0.00 N ATOM 315 CA ASN A 26 -13.987 1.175 -1.329 1.00 0.00 C ATOM 316 C ASN A 26 -13.356 2.352 -2.067 1.00 0.00 C ATOM 317 O ASN A 26 -13.975 3.405 -2.214 1.00 0.00 O ATOM 318 CB ASN A 26 -14.540 1.651 0.017 1.00 0.00 C ATOM 319 CG ASN A 26 -15.707 0.816 0.492 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.634 0.526 -0.265 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.665 0.414 1.748 1.00 0.00 N ATOM 0 H ASN A 26 -12.131 0.417 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.794 0.782 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.747 1.619 0.764 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.854 2.691 -0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.419 -0.160 2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.878 0.677 2.342 1.00 0.00 H new ATOM 328 N TYR A 27 -12.100 2.199 -2.467 1.00 0.00 N ATOM 329 CA TYR A 27 -11.381 3.275 -3.125 1.00 0.00 C ATOM 330 C TYR A 27 -10.728 2.789 -4.410 1.00 0.00 C ATOM 331 O TYR A 27 -10.831 1.614 -4.767 1.00 0.00 O ATOM 332 CB TYR A 27 -10.317 3.845 -2.190 1.00 0.00 C ATOM 333 CG TYR A 27 -10.877 4.646 -1.038 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.382 4.017 0.094 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.907 6.033 -1.085 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.902 4.749 1.143 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.425 6.771 -0.038 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.922 6.125 1.073 1.00 0.00 C ATOM 339 OH TYR A 27 -12.437 6.856 2.120 1.00 0.00 O ATOM 0 H TYR A 27 -11.562 1.341 -2.346 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.098 4.056 -3.376 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.720 3.024 -1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.643 4.479 -2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.367 2.939 0.154 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.519 6.544 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.292 4.245 2.015 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.440 7.850 -0.090 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.376 7.812 1.913 1.00 0.00 H new ATOM 349 N ALA A 28 -10.022 3.689 -5.080 1.00 0.00 N ATOM 350 CA ALA A 28 -9.333 3.356 -6.315 1.00 0.00 C ATOM 351 C ALA A 28 -7.850 3.132 -6.060 1.00 0.00 C ATOM 352 O ALA A 28 -7.253 2.197 -6.596 1.00 0.00 O ATOM 353 CB ALA A 28 -9.536 4.456 -7.345 1.00 0.00 C ATOM 0 H ALA A 28 -9.912 4.659 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.755 2.430 -6.706 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.014 4.193 -8.265 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.600 4.570 -7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.139 5.395 -6.958 1.00 0.00 H new ATOM 359 N SER A 29 -7.261 3.982 -5.229 1.00 0.00 N ATOM 360 CA SER A 29 -5.840 3.881 -4.918 1.00 0.00 C ATOM 361 C SER A 29 -5.528 4.522 -3.570 1.00 0.00 C ATOM 362 O SER A 29 -6.420 5.029 -2.889 1.00 0.00 O ATOM 363 CB SER A 29 -4.996 4.540 -6.015 1.00 0.00 C ATOM 364 OG SER A 29 -5.811 5.121 -7.018 1.00 0.00 O ATOM 0 H SER A 29 -7.743 4.748 -4.759 1.00 0.00 H new ATOM 0 HA SER A 29 -5.587 2.822 -4.866 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.358 5.306 -5.574 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.338 3.797 -6.465 1.00 0.00 H new ATOM 0 HG SER A 29 -5.244 5.534 -7.702 1.00 0.00 H new ATOM 370 N HIS A 30 -4.268 4.439 -3.172 1.00 0.00 N ATOM 371 CA HIS A 30 -3.811 4.983 -1.903 1.00 0.00 C ATOM 372 C HIS A 30 -2.311 5.254 -1.960 1.00 0.00 C ATOM 373 O HIS A 30 -1.665 4.943 -2.955 1.00 0.00 O ATOM 374 CB HIS A 30 -4.104 3.995 -0.773 1.00 0.00 C ATOM 375 CG HIS A 30 -3.354 2.706 -0.900 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.819 1.604 -1.592 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.115 2.378 -0.466 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.861 0.670 -1.565 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.826 1.105 -0.897 1.00 0.00 N ATOM 0 H HIS A 30 -3.533 3.992 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.340 5.917 -1.713 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.853 4.460 0.180 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.173 3.784 -0.753 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.730 1.518 -2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.463 3.009 0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.933 -0.303 -2.028 1.00 0.00 H new ATOM 387 N ARG A 31 -1.744 5.675 -0.838 1.00 0.00 N ATOM 388 CA ARG A 31 -0.298 5.802 -0.712 1.00 0.00 C ATOM 389 C ARG A 31 0.092 5.826 0.754 1.00 0.00 C ATOM 390 O ARG A 31 0.974 6.572 1.176 1.00 0.00 O ATOM 391 CB ARG A 31 0.214 7.049 -1.434 1.00 0.00 C ATOM 392 CG ARG A 31 1.528 6.818 -2.159 1.00 0.00 C ATOM 393 CD ARG A 31 1.445 5.621 -3.099 1.00 0.00 C ATOM 394 NE ARG A 31 1.725 5.982 -4.487 1.00 0.00 N ATOM 395 CZ ARG A 31 0.867 5.783 -5.490 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.341 5.284 -5.260 1.00 0.00 N ATOM 397 NH2 ARG A 31 1.215 6.088 -6.730 1.00 0.00 N ATOM 0 H ARG A 31 -2.264 5.935 -0.000 1.00 0.00 H new ATOM 0 HA ARG A 31 0.167 4.938 -1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.537 7.381 -2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.341 7.854 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.793 7.710 -2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.323 6.656 -1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.153 4.858 -2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.450 5.180 -3.035 1.00 0.00 H new ATOM 0 HE ARG A 31 2.626 6.410 -4.701 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.623 5.048 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.988 5.136 -6.035 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.139 6.475 -6.920 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.559 5.936 -7.496 1.00 0.00 H new ATOM 411 N SER A 32 -0.603 5.014 1.527 1.00 0.00 N ATOM 412 CA SER A 32 -0.374 4.919 2.956 1.00 0.00 C ATOM 413 C SER A 32 -0.765 3.530 3.442 1.00 0.00 C ATOM 414 O SER A 32 -1.475 2.808 2.740 1.00 0.00 O ATOM 415 CB SER A 32 -1.190 5.991 3.685 1.00 0.00 C ATOM 416 OG SER A 32 -2.055 6.675 2.786 1.00 0.00 O ATOM 0 H SER A 32 -1.342 4.402 1.182 1.00 0.00 H new ATOM 0 HA SER A 32 0.683 5.083 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.777 5.529 4.479 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.517 6.704 4.161 1.00 0.00 H new ATOM 0 HG SER A 32 -2.566 7.353 3.276 1.00 0.00 H new ATOM 422 N LEU A 33 -0.375 3.187 4.665 1.00 0.00 N ATOM 423 CA LEU A 33 -0.693 1.880 5.228 1.00 0.00 C ATOM 424 C LEU A 33 -2.148 1.833 5.668 1.00 0.00 C ATOM 425 O LEU A 33 -2.696 0.765 5.931 1.00 0.00 O ATOM 426 CB LEU A 33 0.213 1.574 6.420 1.00 0.00 C ATOM 427 CG LEU A 33 1.710 1.655 6.132 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.412 2.481 7.196 1.00 0.00 C ATOM 429 CD2 LEU A 33 2.308 0.261 6.053 1.00 0.00 C ATOM 0 H LEU A 33 0.161 3.795 5.284 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.528 1.128 4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.025 2.269 7.225 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.018 0.573 6.785 1.00 0.00 H new ATOM 0 HG LEU A 33 1.853 2.146 5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.478 2.528 6.975 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.998 3.489 7.206 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.264 2.019 8.172 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.376 0.334 5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.156 -0.254 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.822 -0.299 5.254 1.00 0.00 H new ATOM 441 N SER A 34 -2.796 2.984 5.611 1.00 0.00 N ATOM 442 CA SER A 34 -4.217 3.082 5.880 1.00 0.00 C ATOM 443 C SER A 34 -5.013 2.626 4.659 1.00 0.00 C ATOM 444 O SER A 34 -6.236 2.487 4.708 1.00 0.00 O ATOM 445 CB SER A 34 -4.561 4.527 6.224 1.00 0.00 C ATOM 446 OG SER A 34 -3.385 5.323 6.294 1.00 0.00 O ATOM 0 H SER A 34 -2.352 3.872 5.378 1.00 0.00 H new ATOM 0 HA SER A 34 -4.475 2.438 6.721 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.237 4.934 5.472 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.087 4.563 7.178 1.00 0.00 H new ATOM 0 HG SER A 34 -3.628 6.247 6.514 1.00 0.00 H new ATOM 452 N GLY A 35 -4.302 2.393 3.564 1.00 0.00 N ATOM 453 CA GLY A 35 -4.940 1.953 2.350 1.00 0.00 C ATOM 454 C GLY A 35 -4.360 0.659 1.828 1.00 0.00 C ATOM 455 O GLY A 35 -4.993 -0.015 1.018 1.00 0.00 O ATOM 0 H GLY A 35 -3.290 2.503 3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.007 1.822 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.838 2.726 1.589 1.00 0.00 H new ATOM 459 N CYS A 36 -3.135 0.346 2.254 1.00 0.00 N ATOM 460 CA CYS A 36 -2.417 -0.838 1.795 1.00 0.00 C ATOM 461 C CYS A 36 -3.179 -2.129 2.096 1.00 0.00 C ATOM 462 O CYS A 36 -3.283 -2.545 3.252 1.00 0.00 O ATOM 463 CB CYS A 36 -1.041 -0.898 2.461 1.00 0.00 C ATOM 464 SG CYS A 36 0.197 0.219 1.732 1.00 0.00 S ATOM 0 H CYS A 36 -2.615 0.908 2.927 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.313 -0.756 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.152 -0.657 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.668 -1.921 2.404 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.277 0.737 0.638 1.00 0.00 H new ATOM 469 N PRO A 37 -3.708 -2.791 1.056 1.00 0.00 N ATOM 470 CA PRO A 37 -4.418 -4.057 1.207 1.00 0.00 C ATOM 471 C PRO A 37 -3.464 -5.241 1.350 1.00 0.00 C ATOM 472 O PRO A 37 -3.879 -6.346 1.698 1.00 0.00 O ATOM 473 CB PRO A 37 -5.211 -4.165 -0.095 1.00 0.00 C ATOM 474 CG PRO A 37 -4.385 -3.440 -1.097 1.00 0.00 C ATOM 475 CD PRO A 37 -3.692 -2.334 -0.347 1.00 0.00 C ATOM 0 HA PRO A 37 -5.035 -4.080 2.105 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.361 -5.206 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.199 -3.716 0.004 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.661 -4.109 -1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.007 -3.038 -1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.674 -2.184 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.214 -1.384 -0.464 1.00 0.00 H new ATOM 483 N ARG A 38 -2.184 -5.013 1.067 1.00 0.00 N ATOM 484 CA ARG A 38 -1.187 -6.074 1.140 1.00 0.00 C ATOM 485 C ARG A 38 -0.195 -5.822 2.264 1.00 0.00 C ATOM 486 O ARG A 38 0.961 -6.235 2.179 1.00 0.00 O ATOM 487 CB ARG A 38 -0.435 -6.207 -0.184 1.00 0.00 C ATOM 488 CG ARG A 38 -1.077 -7.165 -1.153 1.00 0.00 C ATOM 489 CD ARG A 38 -1.137 -6.549 -2.530 1.00 0.00 C ATOM 490 NE ARG A 38 -2.507 -6.272 -2.944 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.844 -5.257 -3.732 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.906 -4.440 -4.197 1.00 0.00 N ATOM 493 NH2 ARG A 38 -4.113 -5.053 -4.043 1.00 0.00 N ATOM 0 H ARG A 38 -1.815 -4.105 0.786 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.718 -7.004 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.364 -5.225 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.584 -6.538 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.509 -8.095 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.082 -7.417 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.561 -5.623 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.670 -7.222 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.246 -6.891 -2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.928 -4.592 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.163 -3.660 -4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.834 -5.675 -3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.371 -4.273 -4.648 1.00 0.00 H new