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= 0.652 K(o=1.1,f=-0.88) USER MOD Set 1.2: A 33 THR OG1 : rot 156:sc= 0.413 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.461 K(o=1.9,f=-8.6!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.41 K(o=1.9,f=-3.6) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc=-0.000774 USER MOD Set 3.1: A 13 LYS NZ :NH3+ 172:sc= 1.98 (180deg=1.29) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.685 K(o=2.7,f=-3.9) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0.273 (180deg=0.205) USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.257 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0322 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.116 4.927 -4.798 1.00 0.00 N ATOM 76 CA PRO A 6 3.872 5.414 -5.411 1.00 0.00 C ATOM 77 C PRO A 6 2.856 4.285 -5.596 1.00 0.00 C ATOM 78 O PRO A 6 1.990 4.342 -6.469 1.00 0.00 O ATOM 79 CB PRO A 6 4.351 5.989 -6.745 1.00 0.00 C ATOM 80 CG PRO A 6 5.496 5.057 -7.146 1.00 0.00 C ATOM 81 CD PRO A 6 6.168 4.742 -5.808 1.00 0.00 C ATOM 0 HA PRO A 6 3.347 6.149 -4.801 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.555 5.991 -7.490 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.691 7.019 -6.639 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.129 4.155 -7.636 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.185 5.539 -7.840 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.555 3.723 -5.792 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.012 5.407 -5.625 1.00 0.00 H new ATOM 89 N ILE A 7 2.989 3.239 -4.786 1.00 0.00 N ATOM 90 CA ILE A 7 2.123 2.052 -4.814 1.00 0.00 C ATOM 91 C ILE A 7 1.115 1.905 -3.672 1.00 0.00 C ATOM 92 O ILE A 7 0.086 1.263 -3.879 1.00 0.00 O ATOM 93 CB ILE A 7 3.073 0.872 -5.030 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.462 -0.180 -5.957 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.515 0.248 -3.705 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.334 0.294 -7.407 1.00 0.00 C ATOM 0 H ILE A 7 3.717 3.186 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 7 1.403 2.130 -5.629 1.00 0.00 H new ATOM 0 HB ILE A 7 3.964 1.267 -5.519 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.076 -1.080 -5.929 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.476 -0.455 -5.583 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.188 -0.586 -3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.031 0.997 -3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.641 -0.112 -3.163 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.894 -0.499 -8.012 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.696 1.177 -7.446 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.321 0.542 -7.797 1.00 0.00 H new ATOM 108 N CYS A 8 1.431 2.402 -2.480 1.00 0.00 N ATOM 109 CA CYS A 8 0.525 2.298 -1.327 1.00 0.00 C ATOM 110 C CYS A 8 -0.861 2.846 -1.671 1.00 0.00 C ATOM 111 O CYS A 8 -1.118 4.046 -1.760 1.00 0.00 O ATOM 112 CB CYS A 8 1.084 2.908 -0.040 1.00 0.00 C ATOM 113 SG CYS A 8 1.505 1.631 1.200 1.00 0.00 S ATOM 0 H CYS A 8 2.308 2.883 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 8 0.428 1.234 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.973 3.493 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.352 3.596 0.383 1.00 0.00 H new ATOM 119 N ASN A 9 -1.721 1.837 -1.575 1.00 0.00 N ATOM 120 CA ASN A 9 -3.170 1.798 -1.819 1.00 0.00 C ATOM 121 C ASN A 9 -3.619 1.519 -3.254 1.00 0.00 C ATOM 122 O ASN A 9 -4.777 1.751 -3.597 1.00 0.00 O ATOM 123 CB ASN A 9 -3.938 2.977 -1.219 1.00 0.00 C ATOM 124 CG ASN A 9 -4.209 2.741 0.269 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.536 1.644 0.715 1.00 0.00 O ATOM 126 ND2 ASN A 9 -4.110 3.805 1.061 1.00 0.00 N ATOM 0 H ASN A 9 -1.385 0.917 -1.291 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.447 0.901 -1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.365 3.895 -1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.881 3.112 -1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.307 3.719 2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.837 4.707 0.671 1.00 0.00 H new ATOM 133 N LYS A 10 -2.710 1.042 -4.100 1.00 0.00 N ATOM 134 CA LYS A 10 -3.029 0.699 -5.493 1.00 0.00 C ATOM 135 C LYS A 10 -3.947 -0.514 -5.325 1.00 0.00 C ATOM 136 O LYS A 10 -3.509 -1.495 -4.725 1.00 0.00 O ATOM 137 CB LYS A 10 -1.736 0.493 -6.285 1.00 0.00 C ATOM 138 CG LYS A 10 -1.872 -0.024 -7.719 1.00 0.00 C ATOM 139 CD LYS A 10 -2.127 -1.529 -7.821 1.00 0.00 C ATOM 140 CE LYS A 10 -2.213 -2.015 -9.269 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.549 -3.444 -9.333 1.00 0.00 N ATOM 0 H LYS A 10 -1.735 0.881 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.536 1.460 -6.086 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.204 1.444 -6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.108 -0.205 -5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.689 0.506 -8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.962 0.217 -8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.328 -2.065 -7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.055 -1.772 -7.304 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.967 -1.438 -9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.261 -1.840 -9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.517 -3.764 -10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.863 -3.987 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.505 -3.593 -8.952 1.00 0.00 H new ATOM 155 N PRO A 11 -5.115 -0.523 -5.960 1.00 0.00 N ATOM 156 CA PRO A 11 -6.040 -1.656 -5.817 1.00 0.00 C ATOM 157 C PRO A 11 -5.557 -2.861 -6.626 1.00 0.00 C ATOM 158 O PRO A 11 -5.051 -2.760 -7.743 1.00 0.00 O ATOM 159 CB PRO A 11 -7.377 -1.138 -6.351 1.00 0.00 C ATOM 160 CG PRO A 11 -7.321 0.352 -6.011 1.00 0.00 C ATOM 161 CD PRO A 11 -5.854 0.714 -6.253 1.00 0.00 C ATOM 0 HA PRO A 11 -6.116 -1.997 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.477 -1.305 -7.424 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.223 -1.631 -5.872 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.989 0.935 -6.645 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.617 0.540 -4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.690 1.040 -7.280 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.535 1.530 -5.605 1.00 0.00 H new ATOM 169 N CYS A 12 -5.544 -3.955 -5.869 1.00 0.00 N ATOM 170 CA CYS A 12 -5.110 -5.295 -6.289 1.00 0.00 C ATOM 171 C CYS A 12 -5.445 -6.426 -5.314 1.00 0.00 C ATOM 172 O CYS A 12 -6.170 -6.251 -4.336 1.00 0.00 O ATOM 173 CB CYS A 12 -3.587 -5.152 -6.277 1.00 0.00 C ATOM 174 SG CYS A 12 -2.853 -4.446 -4.756 1.00 0.00 S ATOM 0 H CYS A 12 -5.850 -3.936 -4.896 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.595 -5.563 -7.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.149 -6.136 -6.444 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.295 -4.526 -7.120 1.00 0.00 H new ATOM 180 N LYS A 13 -4.871 -7.592 -5.593 1.00 0.00 N ATOM 181 CA LYS A 13 -5.027 -8.805 -4.777 1.00 0.00 C ATOM 182 C LYS A 13 -3.732 -9.541 -4.426 1.00 0.00 C ATOM 183 O LYS A 13 -3.620 -10.096 -3.333 1.00 0.00 O ATOM 184 CB LYS A 13 -6.177 -9.718 -5.206 1.00 0.00 C ATOM 185 CG LYS A 13 -6.724 -10.519 -4.022 1.00 0.00 C ATOM 186 CD LYS A 13 -7.441 -9.734 -2.922 1.00 0.00 C ATOM 187 CE LYS A 13 -6.607 -8.770 -2.076 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.512 -9.429 -1.350 1.00 0.00 N ATOM 0 H LYS A 13 -4.272 -7.729 -6.407 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.345 -8.404 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.976 -9.119 -5.642 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.831 -10.402 -5.981 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.416 -11.267 -4.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.894 -11.059 -3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.244 -9.163 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.909 -10.452 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.191 -7.997 -2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.259 -8.270 -1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.906 -8.709 -0.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.907 -10.049 -0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.947 -9.996 -2.014 1.00 0.00 H new ATOM 202 N THR A 14 -2.795 -9.584 -5.369 1.00 0.00 N ATOM 203 CA THR A 14 -1.479 -10.227 -5.239 1.00 0.00 C ATOM 204 C THR A 14 -0.404 -9.207 -4.858 1.00 0.00 C ATOM 205 O THR A 14 -0.592 -8.009 -5.062 1.00 0.00 O ATOM 206 CB THR A 14 -0.973 -10.925 -6.503 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.541 -9.993 -7.498 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.954 -11.964 -7.049 1.00 0.00 C ATOM 0 H THR A 14 -2.932 -9.156 -6.285 1.00 0.00 H new ATOM 0 HA THR A 14 -1.640 -10.979 -4.466 1.00 0.00 H new ATOM 0 HB THR A 14 -0.090 -11.490 -6.204 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.293 -9.423 -7.760 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.537 -12.423 -7.945 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.127 -12.732 -6.295 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.898 -11.478 -7.296 1.00 0.00 H new ATOM 216 N HIS A 15 0.839 -9.665 -4.732 1.00 0.00 N ATOM 217 CA HIS A 15 1.937 -8.753 -4.381 1.00 0.00 C ATOM 218 C HIS A 15 2.583 -8.253 -5.674 1.00 0.00 C ATOM 219 O HIS A 15 3.212 -7.196 -5.693 1.00 0.00 O ATOM 220 CB HIS A 15 2.886 -9.461 -3.412 1.00 0.00 C ATOM 221 CG HIS A 15 4.169 -10.022 -4.029 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.226 -9.302 -4.393 1.00 0.00 N ATOM 223 CD2 HIS A 15 4.196 -11.149 -4.735 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.856 -9.939 -5.376 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.189 -11.065 -5.615 1.00 0.00 N ATOM 0 H HIS A 15 1.113 -10.639 -4.863 1.00 0.00 H new ATOM 0 HA HIS A 15 1.590 -7.865 -3.852 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.160 -8.760 -2.624 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.346 -10.279 -2.936 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.507 -8.410 -3.986 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.527 -11.988 -4.614 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.746 -9.603 -5.887 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.402 -11.745 -6.345 1.00 0.00 H new ATOM 234 N ASP A 16 2.515 -9.058 -6.731 1.00 0.00 N ATOM 235 CA ASP A 16 3.021 -8.845 -8.094 1.00 0.00 C ATOM 236 C ASP A 16 2.331 -7.637 -8.732 1.00 0.00 C ATOM 237 O ASP A 16 2.950 -6.803 -9.393 1.00 0.00 O ATOM 238 CB ASP A 16 2.782 -10.146 -8.862 1.00 0.00 C ATOM 239 CG ASP A 16 3.361 -11.341 -8.102 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.588 -11.557 -8.203 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.670 -11.828 -7.181 1.00 0.00 O ATOM 0 H ASP A 16 2.060 -9.967 -6.652 1.00 0.00 H new ATOM 0 HA ASP A 16 4.086 -8.614 -8.104 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.713 -10.291 -9.016 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.240 -10.080 -9.849 1.00 0.00 H new ATOM 247 N ASP A 17 1.103 -7.430 -8.264 1.00 0.00 N ATOM 248 CA ASP A 17 0.174 -6.354 -8.634 1.00 0.00 C ATOM 249 C ASP A 17 0.733 -5.010 -8.162 1.00 0.00 C ATOM 250 O ASP A 17 0.235 -3.949 -8.537 1.00 0.00 O ATOM 251 CB ASP A 17 -1.062 -6.649 -7.782 1.00 0.00 C ATOM 252 CG ASP A 17 -2.294 -7.216 -8.491 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.897 -8.129 -7.886 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.747 -6.534 -9.436 1.00 0.00 O ATOM 0 H ASP A 17 0.697 -8.052 -7.565 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.008 -6.309 -9.708 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.771 -7.351 -7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.356 -5.724 -7.286 1.00 0.00 H new ATOM 260 N CYS A 18 1.683 -5.083 -7.234 1.00 0.00 N ATOM 261 CA CYS A 18 2.404 -3.967 -6.607 1.00 0.00 C ATOM 262 C CYS A 18 3.814 -3.911 -7.195 1.00 0.00 C ATOM 263 O CYS A 18 4.804 -3.626 -6.522 1.00 0.00 O ATOM 264 CB CYS A 18 2.424 -4.216 -5.096 1.00 0.00 C ATOM 265 SG CYS A 18 0.757 -4.447 -4.376 1.00 0.00 S ATOM 0 H CYS A 18 1.995 -5.984 -6.872 1.00 0.00 H new ATOM 0 HA CYS A 18 1.922 -3.008 -6.797 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.027 -5.100 -4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.911 -3.375 -4.603 1.00 0.00 H new ATOM 271 N SER A 19 3.909 -4.145 -8.502 1.00 0.00 N ATOM 272 CA SER A 19 5.153 -4.147 -9.284 1.00 0.00 C ATOM 273 C SER A 19 6.167 -3.022 -9.062 1.00 0.00 C ATOM 274 O SER A 19 7.319 -3.341 -8.771 1.00 0.00 O ATOM 275 CB SER A 19 4.776 -4.203 -10.765 1.00 0.00 C ATOM 276 OG SER A 19 5.904 -4.069 -11.633 1.00 0.00 O ATOM 0 H SER A 19 3.089 -4.348 -9.074 1.00 0.00 H new ATOM 0 HA SER A 19 5.692 -5.022 -8.920 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.276 -5.149 -10.972 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.061 -3.410 -10.983 1.00 0.00 H new ATOM 0 HG SER A 19 5.606 -4.113 -12.566 1.00 0.00 H new ATOM 282 N GLY A 20 5.701 -1.784 -8.924 1.00 0.00 N ATOM 283 CA GLY A 20 6.589 -0.633 -8.716 1.00 0.00 C ATOM 284 C GLY A 20 7.090 -0.455 -7.281 1.00 0.00 C ATOM 285 O GLY A 20 7.725 0.549 -6.961 1.00 0.00 O ATOM 0 H GLY A 20 4.709 -1.547 -8.952 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.451 -0.734 -9.376 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.062 0.273 -9.016 1.00 0.00 H new ATOM 289 N ALA A 21 6.512 -1.251 -6.387 1.00 0.00 N ATOM 290 CA ALA A 21 6.823 -1.280 -4.950 1.00 0.00 C ATOM 291 C ALA A 21 8.174 -1.885 -4.562 1.00 0.00 C ATOM 292 O ALA A 21 8.753 -2.738 -5.232 1.00 0.00 O ATOM 293 CB ALA A 21 5.750 -2.088 -4.219 1.00 0.00 C ATOM 0 H ALA A 21 5.787 -1.920 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 21 6.858 -0.229 -4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.976 -2.112 -3.153 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.776 -1.623 -4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.732 -3.106 -4.609 1.00 0.00 H new ATOM 299 N TRP A 22 8.487 -1.514 -3.323 1.00 0.00 N ATOM 300 CA TRP A 22 9.682 -1.898 -2.559 1.00 0.00 C ATOM 301 C TRP A 22 9.304 -2.020 -1.081 1.00 0.00 C ATOM 302 O TRP A 22 9.588 -3.036 -0.448 1.00 0.00 O ATOM 303 CB TRP A 22 10.900 -1.015 -2.839 1.00 0.00 C ATOM 304 CG TRP A 22 10.544 0.472 -2.861 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.022 1.146 -3.882 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.648 1.345 -1.783 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.795 2.403 -3.512 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.158 2.562 -2.242 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.118 1.197 -0.484 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.140 3.653 -1.380 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.104 2.295 0.368 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.623 3.518 -0.085 1.00 0.00 C ATOM 0 H TRP A 22 7.876 -0.897 -2.787 1.00 0.00 H new ATOM 0 HA TRP A 22 10.023 -2.876 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.659 -1.194 -2.077 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.338 -1.296 -3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.815 0.736 -4.859 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.404 3.132 -4.109 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.489 0.242 -0.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.751 4.603 -1.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.466 2.198 1.381 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.625 4.372 0.577 1.00 0.00 H new ATOM 323 N PHE A 23 8.434 -1.111 -0.650 1.00 0.00 N ATOM 324 CA PHE A 23 7.925 -1.073 0.729 1.00 0.00 C ATOM 325 C PHE A 23 6.535 -1.711 0.690 1.00 0.00 C ATOM 326 O PHE A 23 6.355 -2.797 1.239 1.00 0.00 O ATOM 327 CB PHE A 23 7.835 0.369 1.234 1.00 0.00 C ATOM 328 CG PHE A 23 7.357 0.449 2.685 1.00 0.00 C ATOM 329 CD1 PHE A 23 5.997 0.370 2.958 1.00 0.00 C ATOM 330 CD2 PHE A 23 8.261 0.583 3.732 1.00 0.00 C ATOM 331 CE1 PHE A 23 5.536 0.403 4.269 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.804 0.613 5.045 1.00 0.00 C ATOM 333 CZ PHE A 23 6.443 0.519 5.316 1.00 0.00 C ATOM 0 H PHE A 23 8.057 -0.374 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 23 8.590 -1.608 1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.813 0.842 1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.152 0.932 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.292 0.282 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.318 0.664 3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.477 0.339 4.473 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.509 0.710 5.858 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.092 0.536 6.337 1.00 0.00 H new ATOM 343 N CYS A 24 5.590 -1.104 -0.022 1.00 0.00 N ATOM 344 CA CYS A 24 4.220 -1.622 -0.145 1.00 0.00 C ATOM 345 C CYS A 24 4.128 -2.661 -1.264 1.00 0.00 C ATOM 346 O CYS A 24 3.170 -2.735 -2.033 1.00 0.00 O ATOM 347 CB CYS A 24 3.195 -0.501 -0.331 1.00 0.00 C ATOM 348 SG CYS A 24 3.379 0.992 0.710 1.00 0.00 S ATOM 0 H CYS A 24 5.748 -0.236 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 24 3.973 -2.117 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.223 -0.189 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.204 -0.918 -0.150 1.00 0.00 H new ATOM 354 N GLN A 25 5.045 -3.621 -1.179 1.00 0.00 N ATOM 355 CA GLN A 25 5.235 -4.750 -2.101 1.00 0.00 C ATOM 356 C GLN A 25 4.302 -5.959 -2.018 1.00 0.00 C ATOM 357 O GLN A 25 4.474 -6.933 -2.750 1.00 0.00 O ATOM 358 CB GLN A 25 6.683 -5.213 -1.922 1.00 0.00 C ATOM 359 CG GLN A 25 7.601 -5.039 -3.134 1.00 0.00 C ATOM 360 CD GLN A 25 7.240 -5.899 -4.346 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.807 -7.047 -4.257 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.554 -5.390 -5.534 1.00 0.00 N ATOM 0 H GLN A 25 5.722 -3.637 -0.416 1.00 0.00 H new ATOM 0 HA GLN A 25 4.981 -4.350 -3.083 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.116 -4.668 -1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.674 -6.268 -1.647 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.588 -3.991 -3.434 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.623 -5.271 -2.834 1.00 0.00 H new ATOM 0 HE21 GLN A 25 7.913 -4.438 -5.602 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.436 -5.952 -6.377 1.00 0.00 H new ATOM 371 N ALA A 26 3.268 -5.859 -1.187 1.00 0.00 N ATOM 372 CA ALA A 26 2.280 -6.932 -0.995 1.00 0.00 C ATOM 373 C ALA A 26 0.871 -6.337 -0.973 1.00 0.00 C ATOM 374 O ALA A 26 0.658 -5.209 -0.530 1.00 0.00 O ATOM 375 CB ALA A 26 2.518 -7.656 0.332 1.00 0.00 C ATOM 0 H ALA A 26 3.086 -5.030 -0.622 1.00 0.00 H new ATOM 0 HA ALA A 26 2.383 -7.639 -1.818 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.776 -8.445 0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.517 -8.093 0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.431 -6.946 1.155 1.00 0.00 H new ATOM 381 N CYS A 27 -0.077 -7.071 -1.547 1.00 0.00 N ATOM 382 CA CYS A 27 -1.463 -6.581 -1.567 1.00 0.00 C ATOM 383 C CYS A 27 -2.316 -7.244 -0.484 1.00 0.00 C ATOM 384 O CYS A 27 -2.868 -8.332 -0.640 1.00 0.00 O ATOM 385 CB CYS A 27 -2.044 -6.733 -2.974 1.00 0.00 C ATOM 386 SG CYS A 27 -3.462 -5.596 -3.186 1.00 0.00 S ATOM 0 H CYS A 27 0.073 -7.977 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.470 -5.518 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.278 -6.517 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.364 -7.762 -3.136 1.00 0.00 H new ATOM 392 N TRP A 28 -2.715 -6.346 0.412 1.00 0.00 N ATOM 393 CA TRP A 28 -3.528 -6.641 1.602 1.00 0.00 C ATOM 394 C TRP A 28 -5.006 -6.918 1.323 1.00 0.00 C ATOM 395 O TRP A 28 -5.576 -6.533 0.304 1.00 0.00 O ATOM 396 CB TRP A 28 -3.348 -5.544 2.652 1.00 0.00 C ATOM 397 CG TRP A 28 -1.904 -5.425 3.141 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.805 -5.578 2.406 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.493 -5.324 4.465 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.262 -5.650 3.197 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.113 -5.491 4.463 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.136 -5.032 5.662 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.629 -5.393 5.634 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.399 -4.931 6.837 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.023 -5.123 6.831 1.00 0.00 C ATOM 0 H TRP A 28 -2.476 -5.357 0.333 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.149 -7.585 1.992 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.665 -4.589 2.232 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.999 -5.750 3.502 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.783 -5.635 1.328 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.220 -5.803 2.881 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.206 -4.884 5.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.701 -5.525 5.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.902 -4.701 7.765 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.537 -5.063 7.752 1.00 0.00 H new ATOM 416 N ASN A 29 -5.427 -7.939 2.066 1.00 0.00 N ATOM 417 CA ASN A 29 -6.786 -8.498 2.069 1.00 0.00 C ATOM 418 C ASN A 29 -7.947 -7.553 2.386 1.00 0.00 C ATOM 419 O ASN A 29 -8.631 -7.098 1.471 1.00 0.00 O ATOM 420 CB ASN A 29 -6.842 -9.768 2.919 1.00 0.00 C ATOM 421 CG ASN A 29 -6.010 -10.880 2.277 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.853 -10.971 1.060 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.392 -11.711 3.111 1.00 0.00 N ATOM 0 H ASN A 29 -4.806 -8.424 2.713 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.965 -8.729 1.019 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.468 -9.559 3.921 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.876 -10.095 3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.777 -12.437 2.744 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.533 -11.622 4.117 1.00 0.00 H new ATOM 430 N SER A 30 -7.863 -6.976 3.581 1.00 0.00 N ATOM 431 CA SER A 30 -8.844 -6.035 4.141 1.00 0.00 C ATOM 432 C SER A 30 -8.930 -4.726 3.353 1.00 0.00 C ATOM 433 O SER A 30 -10.004 -4.308 2.924 1.00 0.00 O ATOM 434 CB SER A 30 -8.392 -5.716 5.568 1.00 0.00 C ATOM 435 OG SER A 30 -7.001 -5.382 5.545 1.00 0.00 O ATOM 0 H SER A 30 -7.083 -7.154 4.214 1.00 0.00 H new ATOM 0 HA SER A 30 -9.831 -6.496 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.973 -4.887 5.972 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.564 -6.573 6.219 1.00 0.00 H new ATOM 0 HG SER A 30 -6.700 -5.174 6.454 1.00 0.00 H new ATOM 441 N ALA A 31 -7.749 -4.240 2.976 1.00 0.00 N ATOM 442 CA ALA A 31 -7.597 -2.997 2.207 1.00 0.00 C ATOM 443 C ALA A 31 -7.794 -3.176 0.701 1.00 0.00 C ATOM 444 O ALA A 31 -8.528 -2.373 0.126 1.00 0.00 O ATOM 445 CB ALA A 31 -6.202 -2.444 2.510 1.00 0.00 C ATOM 0 H ALA A 31 -6.863 -4.697 3.194 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.380 -2.303 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.050 -1.518 1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.113 -2.247 3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.449 -3.173 2.212 1.00 0.00 H new ATOM 451 N ARG A 32 -7.459 -4.353 0.180 1.00 0.00 N ATOM 452 CA ARG A 32 -7.550 -4.732 -1.237 1.00 0.00 C ATOM 453 C ARG A 32 -6.652 -3.834 -2.089 1.00 0.00 C ATOM 454 O ARG A 32 -6.804 -3.687 -3.302 1.00 0.00 O ATOM 455 CB ARG A 32 -8.994 -4.682 -1.741 1.00 0.00 C ATOM 456 CG ARG A 32 -9.878 -5.771 -1.128 1.00 0.00 C ATOM 457 CD ARG A 32 -11.299 -5.268 -0.871 1.00 0.00 C ATOM 458 NE ARG A 32 -11.293 -4.324 0.255 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.920 -3.142 0.335 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.596 -2.619 -0.696 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.859 -2.444 1.477 1.00 0.00 N ATOM 0 H ARG A 32 -7.098 -5.111 0.760 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.204 -5.762 -1.328 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.419 -3.705 -1.513 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.998 -4.786 -2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.912 -6.631 -1.796 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.438 -6.112 -0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.690 -4.781 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.958 -6.108 -0.651 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.748 -4.601 1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.647 -3.123 -1.581 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.060 -1.716 -0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.340 -2.813 2.273 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.332 -1.543 1.550 1.00 0.00 H new ATOM 475 N THR A 33 -5.604 -3.356 -1.424 1.00 0.00 N ATOM 476 CA THR A 33 -4.585 -2.451 -1.973 1.00 0.00 C ATOM 477 C THR A 33 -3.176 -2.759 -1.461 1.00 0.00 C ATOM 478 O THR A 33 -2.983 -3.624 -0.608 1.00 0.00 O ATOM 479 CB THR A 33 -4.959 -1.039 -1.517 1.00 0.00 C ATOM 480 OG1 THR A 33 -5.014 -1.053 -0.088 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.278 -0.522 -2.096 1.00 0.00 C ATOM 0 H THR A 33 -5.430 -3.595 -0.448 1.00 0.00 H new ATOM 0 HA THR A 33 -4.566 -2.565 -3.057 1.00 0.00 H new ATOM 0 HB THR A 33 -4.200 -0.351 -1.890 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.870 -0.146 0.254 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.469 0.484 -1.723 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.214 -0.500 -3.184 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.091 -1.182 -1.794 1.00 0.00 H new ATOM 489 N CYS A 34 -2.224 -2.259 -2.243 1.00 0.00 N ATOM 490 CA CYS A 34 -0.777 -2.376 -2.011 1.00 0.00 C ATOM 491 C CYS A 34 -0.236 -1.776 -0.712 1.00 0.00 C ATOM 492 O CYS A 34 -0.275 -0.564 -0.511 1.00 0.00 O ATOM 493 CB CYS A 34 0.032 -1.774 -3.161 1.00 0.00 C ATOM 494 SG CYS A 34 -0.153 -2.660 -4.752 1.00 0.00 S ATOM 0 H CYS A 34 -2.443 -1.739 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.650 -3.456 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.270 -0.736 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.086 -1.765 -2.883 1.00 0.00 H new ATOM 500 N GLY A 35 -0.221 -2.689 0.255 1.00 0.00 N ATOM 501 CA GLY A 35 0.251 -2.499 1.635 1.00 0.00 C ATOM 502 C GLY A 35 1.714 -2.929 1.742 1.00 0.00 C ATOM 503 O GLY A 35 2.225 -3.527 0.796 1.00 0.00 O ATOM 0 H GLY A 35 -0.556 -3.639 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.147 -1.453 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.361 -3.083 2.323 1.00 0.00 H new ATOM 507 N PRO A 36 2.346 -2.853 2.911 1.00 0.00 N ATOM 508 CA PRO A 36 3.750 -3.256 3.079 1.00 0.00 C ATOM 509 C PRO A 36 3.933 -4.728 2.707 1.00 0.00 C ATOM 510 O PRO A 36 2.984 -5.508 2.762 1.00 0.00 O ATOM 511 CB PRO A 36 4.052 -3.092 4.571 1.00 0.00 C ATOM 512 CG PRO A 36 2.972 -2.136 5.083 1.00 0.00 C ATOM 513 CD PRO A 36 1.764 -2.438 4.194 1.00 0.00 C ATOM 0 HA PRO A 36 4.405 -2.659 2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.012 -4.049 5.091 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.050 -2.684 4.731 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.748 -2.312 6.135 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.284 -1.095 4.994 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.144 -3.226 4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.129 -1.560 4.076 1.00 0.00 H new ATOM 521 N TYR A 37 5.184 -5.145 2.527 1.00 0.00 N ATOM 522 CA TYR A 37 5.487 -6.536 2.162 1.00 0.00 C ATOM 523 C TYR A 37 5.278 -7.591 3.250 1.00 0.00 C ATOM 524 O TYR A 37 5.247 -8.783 2.949 1.00 0.00 O ATOM 525 CB TYR A 37 6.935 -6.620 1.671 1.00 0.00 C ATOM 526 CG TYR A 37 7.216 -7.630 0.557 1.00 0.00 C ATOM 527 CD1 TYR A 37 6.276 -8.536 0.079 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.419 -7.484 -0.124 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.511 -9.248 -1.091 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.666 -8.189 -1.296 1.00 0.00 C ATOM 531 CZ TYR A 37 7.697 -9.053 -1.791 1.00 0.00 C ATOM 532 OH TYR A 37 7.836 -9.617 -3.021 1.00 0.00 O ATOM 0 H TYR A 37 6.004 -4.547 2.626 1.00 0.00 H new ATOM 0 HA TYR A 37 4.758 -6.780 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.235 -5.632 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.571 -6.864 2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.355 -8.688 0.622 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.172 -6.814 0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.776 -9.950 -1.455 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.604 -8.066 -1.818 1.00 0.00 H new ATOM 0 HH TYR A 37 8.717 -9.392 -3.387 1.00 0.00 H new