USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 9 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.331 K(o=1.7,f=-8.6!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.36 K(o=1.7,f=-3.5) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 13 LYS NZ :NH3+ -174:sc= 1.08 (180deg=0.85) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.027 K(o=1.1,f=-3.7!) USER MOD Single : A 10 LYS NZ :NH3+ -106:sc= -3.12! (180deg=-3.93!) USER MOD Single : A 14 THR OG1 : rot -52:sc= 0.496 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00328 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0151 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.530 4.605 -4.369 1.00 0.00 N ATOM 76 CA PRO A 6 4.455 5.133 -5.220 1.00 0.00 C ATOM 77 C PRO A 6 3.281 4.206 -5.541 1.00 0.00 C ATOM 78 O PRO A 6 2.508 4.471 -6.460 1.00 0.00 O ATOM 79 CB PRO A 6 5.207 5.546 -6.486 1.00 0.00 C ATOM 80 CG PRO A 6 6.257 4.443 -6.636 1.00 0.00 C ATOM 81 CD PRO A 6 6.663 4.154 -5.189 1.00 0.00 C ATOM 0 HA PRO A 6 3.931 5.931 -4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.546 5.594 -7.351 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.666 6.529 -6.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.847 3.559 -7.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.106 4.773 -7.235 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.858 3.092 -5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.577 4.686 -4.923 1.00 0.00 H new ATOM 89 N ILE A 7 3.228 3.053 -4.880 1.00 0.00 N ATOM 90 CA ILE A 7 2.192 2.022 -5.036 1.00 0.00 C ATOM 91 C ILE A 7 1.203 1.921 -3.873 1.00 0.00 C ATOM 92 O ILE A 7 0.101 1.406 -4.055 1.00 0.00 O ATOM 93 CB ILE A 7 2.953 0.743 -5.390 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.374 -0.011 -6.588 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.049 -0.253 -4.232 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.201 0.824 -7.857 1.00 0.00 C ATOM 0 H ILE A 7 3.934 2.795 -4.190 1.00 0.00 H new ATOM 0 HA ILE A 7 1.493 2.274 -5.834 1.00 0.00 H new ATOM 0 HB ILE A 7 3.945 1.118 -5.640 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.023 -0.857 -6.814 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.404 -0.420 -6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.601 -1.135 -4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.567 0.212 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.047 -0.547 -3.921 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.785 0.201 -8.649 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.525 1.655 -7.656 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.170 1.212 -8.172 1.00 0.00 H new ATOM 108 N CYS A 8 1.604 2.394 -2.696 1.00 0.00 N ATOM 109 CA CYS A 8 0.787 2.364 -1.474 1.00 0.00 C ATOM 110 C CYS A 8 -0.608 2.934 -1.735 1.00 0.00 C ATOM 111 O CYS A 8 -0.838 4.133 -1.880 1.00 0.00 O ATOM 112 CB CYS A 8 1.504 3.110 -0.346 1.00 0.00 C ATOM 113 SG CYS A 8 3.142 2.431 0.107 1.00 0.00 S ATOM 0 H CYS A 8 2.521 2.818 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 8 0.655 1.328 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.628 4.152 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.866 3.102 0.538 1.00 0.00 H new ATOM 119 N ASN A 9 -1.512 1.970 -1.579 1.00 0.00 N ATOM 120 CA ASN A 9 -2.974 1.989 -1.729 1.00 0.00 C ATOM 121 C ASN A 9 -3.559 1.721 -3.119 1.00 0.00 C ATOM 122 O ASN A 9 -4.771 1.818 -3.307 1.00 0.00 O ATOM 123 CB ASN A 9 -3.639 3.231 -1.133 1.00 0.00 C ATOM 124 CG ASN A 9 -3.665 3.109 0.392 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.445 2.353 0.970 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.669 3.696 1.049 1.00 0.00 N ATOM 0 H ASN A 9 -1.201 1.036 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.226 1.106 -1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.093 4.127 -1.428 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.653 3.335 -1.518 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.543 3.522 2.046 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.031 4.320 0.556 1.00 0.00 H new ATOM 133 N LYS A 10 -2.727 1.275 -4.055 1.00 0.00 N ATOM 134 CA LYS A 10 -3.174 0.952 -5.418 1.00 0.00 C ATOM 135 C LYS A 10 -4.094 -0.256 -5.224 1.00 0.00 C ATOM 136 O LYS A 10 -3.637 -1.259 -4.678 1.00 0.00 O ATOM 137 CB LYS A 10 -1.934 0.776 -6.298 1.00 0.00 C ATOM 138 CG LYS A 10 -1.824 -0.429 -7.235 1.00 0.00 C ATOM 139 CD LYS A 10 -2.811 -0.454 -8.404 1.00 0.00 C ATOM 140 CE LYS A 10 -2.569 -1.642 -9.338 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.462 -2.928 -8.633 1.00 0.00 N ATOM 0 H LYS A 10 -1.730 1.126 -3.898 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.745 1.713 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.842 1.673 -6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.068 0.752 -5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.812 -0.461 -7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.962 -1.337 -6.647 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.829 -0.499 -8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.726 0.474 -8.969 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.384 -1.699 -10.060 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.653 -1.469 -9.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.468 -3.234 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.805 -2.819 -7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.037 -3.642 -9.124 1.00 0.00 H new ATOM 155 N PRO A 11 -5.291 -0.232 -5.801 1.00 0.00 N ATOM 156 CA PRO A 11 -6.236 -1.347 -5.647 1.00 0.00 C ATOM 157 C PRO A 11 -5.762 -2.504 -6.530 1.00 0.00 C ATOM 158 O PRO A 11 -5.268 -2.324 -7.641 1.00 0.00 O ATOM 159 CB PRO A 11 -7.575 -0.782 -6.124 1.00 0.00 C ATOM 160 CG PRO A 11 -7.470 0.699 -5.754 1.00 0.00 C ATOM 161 CD PRO A 11 -6.006 1.029 -6.054 1.00 0.00 C ATOM 0 HA PRO A 11 -6.315 -1.728 -4.629 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.714 -0.922 -7.196 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.417 -1.264 -5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.151 1.311 -6.345 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.715 0.871 -4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.876 1.361 -7.084 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.639 1.830 -5.412 1.00 0.00 H new ATOM 169 N CYS A 12 -5.643 -3.623 -5.820 1.00 0.00 N ATOM 170 CA CYS A 12 -5.177 -4.923 -6.325 1.00 0.00 C ATOM 171 C CYS A 12 -5.503 -6.132 -5.447 1.00 0.00 C ATOM 172 O CYS A 12 -6.326 -6.056 -4.536 1.00 0.00 O ATOM 173 CB CYS A 12 -3.661 -4.729 -6.231 1.00 0.00 C ATOM 174 SG CYS A 12 -3.010 -4.169 -4.616 1.00 0.00 S ATOM 0 H CYS A 12 -5.879 -3.655 -4.828 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.631 -5.140 -7.292 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.180 -5.674 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.362 -4.005 -6.989 1.00 0.00 H new ATOM 180 N LYS A 13 -4.849 -7.253 -5.740 1.00 0.00 N ATOM 181 CA LYS A 13 -5.001 -8.508 -4.991 1.00 0.00 C ATOM 182 C LYS A 13 -3.745 -9.285 -4.589 1.00 0.00 C ATOM 183 O LYS A 13 -3.689 -9.829 -3.488 1.00 0.00 O ATOM 184 CB LYS A 13 -6.161 -9.393 -5.454 1.00 0.00 C ATOM 185 CG LYS A 13 -6.724 -10.217 -4.294 1.00 0.00 C ATOM 186 CD LYS A 13 -7.366 -9.444 -3.140 1.00 0.00 C ATOM 187 CE LYS A 13 -6.446 -8.654 -2.206 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.530 -9.472 -1.399 1.00 0.00 N ATOM 0 H LYS A 13 -4.188 -7.321 -6.514 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.294 -8.100 -4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.949 -8.771 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.820 -10.060 -6.246 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.468 -10.904 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.916 -10.825 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.088 -8.747 -3.565 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.928 -10.154 -2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.857 -7.958 -2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.062 -8.055 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.021 -8.863 -0.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.074 -10.187 -0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.846 -9.946 -2.023 1.00 0.00 H new ATOM 202 N THR A 14 -2.758 -9.377 -5.475 1.00 0.00 N ATOM 203 CA THR A 14 -1.481 -10.074 -5.265 1.00 0.00 C ATOM 204 C THR A 14 -0.382 -9.118 -4.797 1.00 0.00 C ATOM 205 O THR A 14 -0.509 -7.908 -4.973 1.00 0.00 O ATOM 206 CB THR A 14 -0.932 -10.748 -6.524 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.492 -9.793 -7.493 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.878 -11.803 -7.102 1.00 0.00 C ATOM 0 H THR A 14 -2.823 -8.952 -6.400 1.00 0.00 H new ATOM 0 HA THR A 14 -1.719 -10.825 -4.512 1.00 0.00 H new ATOM 0 HB THR A 14 -0.046 -11.303 -6.216 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.205 -9.141 -7.657 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.431 -12.244 -7.993 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.051 -12.582 -6.360 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.827 -11.336 -7.365 1.00 0.00 H new ATOM 216 N HIS A 15 0.841 -9.622 -4.657 1.00 0.00 N ATOM 217 CA HIS A 15 1.947 -8.756 -4.225 1.00 0.00 C ATOM 218 C HIS A 15 2.584 -8.191 -5.496 1.00 0.00 C ATOM 219 O HIS A 15 3.104 -7.077 -5.501 1.00 0.00 O ATOM 220 CB HIS A 15 2.890 -9.543 -3.314 1.00 0.00 C ATOM 221 CG HIS A 15 4.151 -10.123 -3.958 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.263 -9.461 -4.266 1.00 0.00 N ATOM 223 CD2 HIS A 15 4.173 -11.268 -4.633 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.941 -10.169 -5.164 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.229 -11.257 -5.442 1.00 0.00 N ATOM 0 H HIS A 15 1.093 -10.595 -4.829 1.00 0.00 H new ATOM 0 HA HIS A 15 1.624 -7.911 -3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.196 -8.890 -2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.327 -10.364 -2.871 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.548 -8.561 -3.878 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.456 -12.070 -4.540 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.898 -9.907 -5.591 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.452 -11.958 -6.149 1.00 0.00 H new ATOM 234 N ASP A 16 2.524 -8.967 -6.575 1.00 0.00 N ATOM 235 CA ASP A 16 2.981 -8.739 -7.954 1.00 0.00 C ATOM 236 C ASP A 16 2.249 -7.548 -8.576 1.00 0.00 C ATOM 237 O ASP A 16 2.702 -6.928 -9.538 1.00 0.00 O ATOM 238 CB ASP A 16 2.744 -10.041 -8.722 1.00 0.00 C ATOM 239 CG ASP A 16 3.330 -11.237 -7.968 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.623 -11.744 -7.071 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.559 -11.446 -8.058 1.00 0.00 O ATOM 0 H ASP A 16 2.100 -9.891 -6.498 1.00 0.00 H new ATOM 0 HA ASP A 16 4.040 -8.484 -7.987 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.675 -10.190 -8.872 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.198 -9.972 -9.711 1.00 0.00 H new ATOM 247 N ASP A 17 1.063 -7.268 -8.042 1.00 0.00 N ATOM 248 CA ASP A 17 0.175 -6.171 -8.450 1.00 0.00 C ATOM 249 C ASP A 17 0.815 -4.826 -8.096 1.00 0.00 C ATOM 250 O ASP A 17 0.308 -3.756 -8.428 1.00 0.00 O ATOM 251 CB ASP A 17 -1.065 -6.336 -7.569 1.00 0.00 C ATOM 252 CG ASP A 17 -2.322 -6.817 -8.295 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.928 -5.958 -8.970 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.795 -7.908 -7.908 1.00 0.00 O ATOM 0 H ASP A 17 0.673 -7.821 -7.279 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.034 -6.195 -9.520 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.833 -7.042 -6.772 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.283 -5.379 -7.094 1.00 0.00 H new ATOM 260 N CYS A 18 1.778 -4.940 -7.187 1.00 0.00 N ATOM 261 CA CYS A 18 2.648 -3.915 -6.590 1.00 0.00 C ATOM 262 C CYS A 18 4.064 -4.304 -7.018 1.00 0.00 C ATOM 263 O CYS A 18 5.013 -4.338 -6.237 1.00 0.00 O ATOM 264 CB CYS A 18 2.476 -4.016 -5.073 1.00 0.00 C ATOM 265 SG CYS A 18 0.777 -4.278 -4.447 1.00 0.00 S ATOM 0 H CYS A 18 1.998 -5.858 -6.802 1.00 0.00 H new ATOM 0 HA CYS A 18 2.425 -2.893 -6.897 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.099 -4.835 -4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.865 -3.101 -4.626 1.00 0.00 H new ATOM 271 N SER A 19 4.198 -4.731 -8.270 1.00 0.00 N ATOM 272 CA SER A 19 5.431 -5.173 -8.939 1.00 0.00 C ATOM 273 C SER A 19 6.659 -4.264 -8.849 1.00 0.00 C ATOM 274 O SER A 19 7.730 -4.708 -8.437 1.00 0.00 O ATOM 275 CB SER A 19 5.127 -5.411 -10.419 1.00 0.00 C ATOM 276 OG SER A 19 4.434 -4.282 -10.960 1.00 0.00 O ATOM 0 H SER A 19 3.393 -4.783 -8.894 1.00 0.00 H new ATOM 0 HA SER A 19 5.716 -6.069 -8.388 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.054 -5.577 -10.968 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.522 -6.310 -10.535 1.00 0.00 H new ATOM 0 HG SER A 19 4.243 -4.439 -11.908 1.00 0.00 H new ATOM 282 N GLY A 20 6.431 -2.994 -9.171 1.00 0.00 N ATOM 283 CA GLY A 20 7.468 -1.951 -9.153 1.00 0.00 C ATOM 284 C GLY A 20 7.725 -1.402 -7.749 1.00 0.00 C ATOM 285 O GLY A 20 8.590 -0.547 -7.568 1.00 0.00 O ATOM 0 H GLY A 20 5.514 -2.650 -9.456 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.395 -2.359 -9.555 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.168 -1.134 -9.809 1.00 0.00 H new ATOM 289 N ALA A 21 6.901 -1.833 -6.798 1.00 0.00 N ATOM 290 CA ALA A 21 6.994 -1.428 -5.388 1.00 0.00 C ATOM 291 C ALA A 21 8.267 -1.983 -4.748 1.00 0.00 C ATOM 292 O ALA A 21 8.852 -2.970 -5.193 1.00 0.00 O ATOM 293 CB ALA A 21 5.811 -2.011 -4.612 1.00 0.00 C ATOM 0 H ALA A 21 6.137 -2.483 -6.982 1.00 0.00 H new ATOM 0 HA ALA A 21 6.998 -0.339 -5.352 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.879 -1.711 -3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.879 -1.639 -5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.832 -3.099 -4.680 1.00 0.00 H new ATOM 299 N TRP A 22 8.490 -1.443 -3.554 1.00 0.00 N ATOM 300 CA TRP A 22 9.625 -1.771 -2.678 1.00 0.00 C ATOM 301 C TRP A 22 9.221 -1.893 -1.207 1.00 0.00 C ATOM 302 O TRP A 22 9.647 -2.822 -0.523 1.00 0.00 O ATOM 303 CB TRP A 22 10.759 -0.764 -2.879 1.00 0.00 C ATOM 304 CG TRP A 22 10.337 0.704 -2.782 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.813 1.438 -3.759 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.629 1.569 -1.733 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.792 2.719 -3.402 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.281 2.842 -2.171 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.210 1.386 -0.484 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.530 3.941 -1.357 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.452 2.488 0.328 1.00 0.00 C ATOM 312 CH2 TRP A 22 11.126 3.765 -0.114 1.00 0.00 C ATOM 0 H TRP A 22 7.869 -0.741 -3.150 1.00 0.00 H new ATOM 0 HA TRP A 22 9.987 -2.758 -2.966 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.532 -0.955 -2.135 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.209 -0.935 -3.857 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.457 1.051 -4.703 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.454 3.487 -3.982 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.472 0.394 -0.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 10.260 4.932 -1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.894 2.352 1.304 1.00 0.00 H new ATOM 0 HH2 TRP A 22 11.336 4.621 0.509 1.00 0.00 H new ATOM 323 N PHE A 23 8.216 -1.113 -0.819 1.00 0.00 N ATOM 324 CA PHE A 23 7.655 -1.066 0.539 1.00 0.00 C ATOM 325 C PHE A 23 6.283 -1.745 0.525 1.00 0.00 C ATOM 326 O PHE A 23 6.125 -2.821 1.098 1.00 0.00 O ATOM 327 CB PHE A 23 7.541 0.393 0.985 1.00 0.00 C ATOM 328 CG PHE A 23 7.247 0.505 2.482 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.300 0.564 3.388 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.934 0.544 2.936 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.041 0.674 4.748 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.676 0.650 4.298 1.00 0.00 C ATOM 333 CZ PHE A 23 6.728 0.714 5.204 1.00 0.00 C ATOM 0 H PHE A 23 7.749 -0.471 -1.460 1.00 0.00 H new ATOM 0 HA PHE A 23 8.301 -1.591 1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.469 0.917 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.749 0.885 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.320 0.524 3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.116 0.492 2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.859 0.728 5.451 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.656 0.683 4.653 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.526 0.795 6.262 1.00 0.00 H new ATOM 343 N CYS A 24 5.342 -1.196 -0.238 1.00 0.00 N ATOM 344 CA CYS A 24 3.972 -1.706 -0.386 1.00 0.00 C ATOM 345 C CYS A 24 3.863 -2.792 -1.459 1.00 0.00 C ATOM 346 O CYS A 24 2.797 -3.045 -2.017 1.00 0.00 O ATOM 347 CB CYS A 24 2.987 -0.559 -0.623 1.00 0.00 C ATOM 348 SG CYS A 24 2.786 0.551 0.818 1.00 0.00 S ATOM 0 H CYS A 24 5.512 -0.356 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 24 3.701 -2.188 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.325 0.027 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.015 -0.976 -0.887 1.00 0.00 H new ATOM 354 N GLN A 25 4.848 -3.679 -1.360 1.00 0.00 N ATOM 355 CA GLN A 25 5.100 -4.855 -2.206 1.00 0.00 C ATOM 356 C GLN A 25 4.218 -6.081 -1.959 1.00 0.00 C ATOM 357 O GLN A 25 4.498 -7.178 -2.441 1.00 0.00 O ATOM 358 CB GLN A 25 6.561 -5.231 -1.954 1.00 0.00 C ATOM 359 CG GLN A 25 7.504 -5.097 -3.151 1.00 0.00 C ATOM 360 CD GLN A 25 7.237 -6.068 -4.303 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.646 -7.140 -4.176 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.768 -5.716 -5.470 1.00 0.00 N ATOM 0 H GLN A 25 5.552 -3.592 -0.627 1.00 0.00 H new ATOM 0 HA GLN A 25 4.864 -4.574 -3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.942 -4.607 -1.145 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.595 -6.263 -1.604 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.438 -4.078 -3.533 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.527 -5.242 -2.805 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.255 -4.824 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.688 -6.338 -6.275 1.00 0.00 H new ATOM 371 N ALA A 26 3.144 -5.884 -1.199 1.00 0.00 N ATOM 372 CA ALA A 26 2.166 -6.922 -0.841 1.00 0.00 C ATOM 373 C ALA A 26 0.749 -6.347 -0.870 1.00 0.00 C ATOM 374 O ALA A 26 0.516 -5.242 -0.385 1.00 0.00 O ATOM 375 CB ALA A 26 2.395 -7.435 0.582 1.00 0.00 C ATOM 0 H ALA A 26 2.918 -4.973 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 26 2.287 -7.729 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.656 -8.201 0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.396 -7.861 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.297 -6.609 1.287 1.00 0.00 H new ATOM 381 N CYS A 27 -0.128 -6.941 -1.674 1.00 0.00 N ATOM 382 CA CYS A 27 -1.502 -6.416 -1.694 1.00 0.00 C ATOM 383 C CYS A 27 -2.278 -7.109 -0.573 1.00 0.00 C ATOM 384 O CYS A 27 -2.793 -8.215 -0.722 1.00 0.00 O ATOM 385 CB CYS A 27 -2.132 -6.587 -3.079 1.00 0.00 C ATOM 386 SG CYS A 27 -3.611 -5.518 -3.208 1.00 0.00 S ATOM 0 H CYS A 27 0.061 -7.735 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.520 -5.342 -1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.411 -6.325 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.408 -7.629 -3.239 1.00 0.00 H new ATOM 392 N TRP A 28 -2.691 -6.246 0.351 1.00 0.00 N ATOM 393 CA TRP A 28 -3.435 -6.642 1.555 1.00 0.00 C ATOM 394 C TRP A 28 -4.875 -7.098 1.313 1.00 0.00 C ATOM 395 O TRP A 28 -5.541 -6.756 0.337 1.00 0.00 O ATOM 396 CB TRP A 28 -3.404 -5.544 2.620 1.00 0.00 C ATOM 397 CG TRP A 28 -2.005 -5.325 3.200 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.853 -5.460 2.550 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.701 -5.162 4.545 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.152 -5.485 3.420 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.319 -5.279 4.647 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.443 -4.851 5.679 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.331 -5.089 5.861 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.799 -4.678 6.899 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.417 -4.793 6.994 1.00 0.00 C ATOM 0 H TRP A 28 -2.520 -5.242 0.290 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.904 -7.523 1.915 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.763 -4.611 2.185 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.090 -5.805 3.426 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.749 -5.538 1.478 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.132 -5.638 3.183 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.516 -4.744 5.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.406 -5.171 5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.378 -4.452 7.782 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.074 -4.653 7.946 1.00 0.00 H new ATOM 416 N ASN A 29 -5.150 -8.147 2.083 1.00 0.00 N ATOM 417 CA ASN A 29 -6.436 -8.859 2.115 1.00 0.00 C ATOM 418 C ASN A 29 -7.689 -8.035 2.416 1.00 0.00 C ATOM 419 O ASN A 29 -8.443 -7.710 1.500 1.00 0.00 O ATOM 420 CB ASN A 29 -6.340 -10.110 2.991 1.00 0.00 C ATOM 421 CG ASN A 29 -5.982 -11.337 2.152 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.620 -11.258 0.979 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.239 -12.517 2.708 1.00 0.00 N ATOM 0 H ASN A 29 -4.464 -8.543 2.726 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.600 -9.145 1.076 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.586 -9.961 3.764 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.290 -10.277 3.500 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.137 -13.372 2.161 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.538 -12.568 3.682 1.00 0.00 H new ATOM 430 N SER A 30 -7.666 -7.426 3.599 1.00 0.00 N ATOM 431 CA SER A 30 -8.744 -6.582 4.135 1.00 0.00 C ATOM 432 C SER A 30 -8.968 -5.284 3.356 1.00 0.00 C ATOM 433 O SER A 30 -10.067 -5.052 2.852 1.00 0.00 O ATOM 434 CB SER A 30 -8.379 -6.240 5.580 1.00 0.00 C ATOM 435 OG SER A 30 -7.035 -5.749 5.604 1.00 0.00 O ATOM 0 H SER A 30 -6.873 -7.506 4.236 1.00 0.00 H new ATOM 0 HA SER A 30 -9.675 -7.143 4.055 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.064 -5.490 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.471 -7.122 6.213 1.00 0.00 H new ATOM 0 HG SER A 30 -6.786 -5.523 6.524 1.00 0.00 H new ATOM 441 N ALA A 31 -7.863 -4.615 3.044 1.00 0.00 N ATOM 442 CA ALA A 31 -7.870 -3.344 2.303 1.00 0.00 C ATOM 443 C ALA A 31 -7.989 -3.484 0.785 1.00 0.00 C ATOM 444 O ALA A 31 -8.818 -2.787 0.202 1.00 0.00 O ATOM 445 CB ALA A 31 -6.582 -2.593 2.651 1.00 0.00 C ATOM 0 H ALA A 31 -6.928 -4.935 3.297 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.765 -2.802 2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.558 -1.644 2.115 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.549 -2.405 3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.720 -3.195 2.362 1.00 0.00 H new ATOM 451 N ARG A 32 -7.416 -4.551 0.235 1.00 0.00 N ATOM 452 CA ARG A 32 -7.397 -4.879 -1.199 1.00 0.00 C ATOM 453 C ARG A 32 -6.594 -3.865 -2.016 1.00 0.00 C ATOM 454 O ARG A 32 -6.826 -3.623 -3.200 1.00 0.00 O ATOM 455 CB ARG A 32 -8.811 -5.093 -1.742 1.00 0.00 C ATOM 456 CG ARG A 32 -9.451 -6.364 -1.179 1.00 0.00 C ATOM 457 CD ARG A 32 -10.960 -6.197 -0.992 1.00 0.00 C ATOM 458 NE ARG A 32 -11.230 -5.338 0.170 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.818 -4.134 0.164 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.844 -3.376 -0.940 1.00 0.00 N ATOM 461 NH2 ARG A 32 -12.123 -3.549 1.331 1.00 0.00 N ATOM 0 H ARG A 32 -6.928 -5.247 0.798 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.872 -5.828 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.431 -4.232 -1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.777 -5.155 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.257 -7.199 -1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.990 -6.612 -0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.400 -5.759 -1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.427 -7.172 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.938 -5.697 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.410 -3.712 -1.800 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.298 -2.463 -0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.907 -4.020 2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.571 -2.633 1.340 1.00 0.00 H new ATOM 475 N THR A 33 -5.558 -3.352 -1.358 1.00 0.00 N ATOM 476 CA THR A 33 -4.627 -2.354 -1.902 1.00 0.00 C ATOM 477 C THR A 33 -3.190 -2.657 -1.473 1.00 0.00 C ATOM 478 O THR A 33 -2.953 -3.562 -0.676 1.00 0.00 O ATOM 479 CB THR A 33 -4.992 -0.957 -1.399 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.912 -0.951 0.029 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.370 -0.481 -1.865 1.00 0.00 C ATOM 0 H THR A 33 -5.332 -3.624 -0.401 1.00 0.00 H new ATOM 0 HA THR A 33 -4.701 -2.394 -2.989 1.00 0.00 H new ATOM 0 HB THR A 33 -4.279 -0.253 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.142 -0.060 0.366 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.563 0.517 -1.471 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.396 -0.452 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.134 -1.168 -1.502 1.00 0.00 H new ATOM 489 N CYS A 34 -2.275 -2.126 -2.280 1.00 0.00 N ATOM 490 CA CYS A 34 -0.821 -2.249 -2.100 1.00 0.00 C ATOM 491 C CYS A 34 -0.280 -1.675 -0.789 1.00 0.00 C ATOM 492 O CYS A 34 -0.308 -0.465 -0.568 1.00 0.00 O ATOM 493 CB CYS A 34 -0.065 -1.615 -3.270 1.00 0.00 C ATOM 494 SG CYS A 34 -0.186 -2.526 -4.852 1.00 0.00 S ATOM 0 H CYS A 34 -2.527 -1.580 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.647 -3.324 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.441 -0.603 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.987 -1.527 -2.998 1.00 0.00 H new ATOM 500 N GLY A 35 -0.281 -2.603 0.164 1.00 0.00 N ATOM 501 CA GLY A 35 0.173 -2.448 1.553 1.00 0.00 C ATOM 502 C GLY A 35 1.632 -2.892 1.689 1.00 0.00 C ATOM 503 O GLY A 35 2.112 -3.616 0.818 1.00 0.00 O ATOM 0 H GLY A 35 -0.620 -3.547 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.072 -1.407 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.457 -3.040 2.217 1.00 0.00 H new ATOM 507 N PRO A 36 2.299 -2.667 2.817 1.00 0.00 N ATOM 508 CA PRO A 36 3.699 -3.085 2.973 1.00 0.00 C ATOM 509 C PRO A 36 3.825 -4.605 2.849 1.00 0.00 C ATOM 510 O PRO A 36 2.928 -5.345 3.251 1.00 0.00 O ATOM 511 CB PRO A 36 4.123 -2.552 4.344 1.00 0.00 C ATOM 512 CG PRO A 36 2.818 -2.535 5.142 1.00 0.00 C ATOM 513 CD PRO A 36 1.735 -2.233 4.105 1.00 0.00 C ATOM 0 HA PRO A 36 4.351 -2.689 2.195 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.870 -3.194 4.810 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.560 -1.556 4.269 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.641 -3.492 5.633 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.841 -1.776 5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.813 -2.769 4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.491 -1.171 4.089 1.00 0.00 H new ATOM 521 N TYR A 37 5.021 -5.053 2.476 1.00 0.00 N ATOM 522 CA TYR A 37 5.343 -6.475 2.288 1.00 0.00 C ATOM 523 C TYR A 37 5.439 -7.355 3.536 1.00 0.00 C ATOM 524 O TYR A 37 5.652 -8.563 3.456 1.00 0.00 O ATOM 525 CB TYR A 37 6.654 -6.494 1.498 1.00 0.00 C ATOM 526 CG TYR A 37 6.963 -7.733 0.655 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.974 -8.520 0.077 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.291 -7.933 0.295 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.306 -9.486 -0.865 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.633 -8.900 -0.644 1.00 0.00 C ATOM 531 CZ TYR A 37 7.634 -9.660 -1.239 1.00 0.00 C ATOM 532 OH TYR A 37 7.927 -10.488 -2.276 1.00 0.00 O ATOM 0 H TYR A 37 5.810 -4.433 2.292 1.00 0.00 H new ATOM 0 HA TYR A 37 4.499 -6.933 1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.658 -5.629 0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.473 -6.358 2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.942 -8.380 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.065 -7.331 0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.535 -10.100 -1.306 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.668 -9.059 -0.909 1.00 0.00 H new ATOM 0 HH TYR A 37 8.897 -10.505 -2.417 1.00 0.00 H new