USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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= 0.908 K(o=2,f=-0.74) USER MOD Set 1.2: A 33 THR OG1 : rot 145:sc= 1.07 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.0745 K(o=1.8,f=-4.6!) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.579 X(o=1.8,f=2.1) USER MOD Set 2.3: A 37 TYR OH : rot -19:sc= 1.26 USER MOD Set 3.1: A 13 LYS NZ :NH3+ -170:sc= 0.162 (180deg=-0.0382) USER MOD Set 3.2: A 29 ASN : amide:sc= -0.106 K(o=0.056,f=-4.3!) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 1.91 (180deg=1.63) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 64:sc= 1.22 USER MOD Single : A 30 SER OG : rot 180:sc= 0.00292 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.280 4.837 -4.245 1.00 0.00 N ATOM 76 CA PRO A 6 4.331 5.192 -5.310 1.00 0.00 C ATOM 77 C PRO A 6 3.127 4.265 -5.489 1.00 0.00 C ATOM 78 O PRO A 6 2.044 4.728 -5.843 1.00 0.00 O ATOM 79 CB PRO A 6 5.200 5.244 -6.569 1.00 0.00 C ATOM 80 CG PRO A 6 6.250 4.159 -6.322 1.00 0.00 C ATOM 81 CD PRO A 6 6.483 4.208 -4.810 1.00 0.00 C ATOM 0 HA PRO A 6 3.838 6.132 -5.062 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.617 5.042 -7.468 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.659 6.224 -6.700 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.894 3.179 -6.640 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.168 4.359 -6.874 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.630 3.207 -4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.376 4.784 -4.569 1.00 0.00 H new ATOM 89 N ILE A 7 3.270 3.016 -5.053 1.00 0.00 N ATOM 90 CA ILE A 7 2.246 1.966 -5.141 1.00 0.00 C ATOM 91 C ILE A 7 1.292 1.921 -3.946 1.00 0.00 C ATOM 92 O ILE A 7 0.194 1.387 -4.095 1.00 0.00 O ATOM 93 CB ILE A 7 3.042 0.677 -5.356 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.482 -0.197 -6.481 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.144 -0.220 -4.122 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.590 0.441 -7.868 1.00 0.00 C ATOM 0 H ILE A 7 4.131 2.691 -4.612 1.00 0.00 H new ATOM 0 HA ILE A 7 1.552 2.150 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 7 4.031 1.057 -5.613 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.012 -1.150 -6.487 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.435 -0.416 -6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.725 -1.110 -4.366 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.636 0.325 -3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.144 -0.515 -3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.173 -0.236 -8.613 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.036 1.380 -7.881 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.638 0.635 -8.099 1.00 0.00 H new ATOM 108 N CYS A 8 1.703 2.469 -2.806 1.00 0.00 N ATOM 109 CA CYS A 8 0.866 2.467 -1.597 1.00 0.00 C ATOM 110 C CYS A 8 -0.562 2.960 -1.832 1.00 0.00 C ATOM 111 O CYS A 8 -0.907 4.132 -1.974 1.00 0.00 O ATOM 112 CB CYS A 8 1.530 3.171 -0.411 1.00 0.00 C ATOM 113 SG CYS A 8 1.753 1.987 0.964 1.00 0.00 S ATOM 0 H CYS A 8 2.609 2.922 -2.688 1.00 0.00 H new ATOM 0 HA CYS A 8 0.773 1.415 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.495 3.579 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.917 4.011 -0.084 1.00 0.00 H new ATOM 119 N ASN A 9 -1.354 1.904 -1.668 1.00 0.00 N ATOM 120 CA ASN A 9 -2.813 1.770 -1.783 1.00 0.00 C ATOM 121 C ASN A 9 -3.410 1.555 -3.176 1.00 0.00 C ATOM 122 O ASN A 9 -4.551 1.938 -3.429 1.00 0.00 O ATOM 123 CB ASN A 9 -3.574 2.788 -0.930 1.00 0.00 C ATOM 124 CG ASN A 9 -3.569 2.288 0.516 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.441 1.538 0.950 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.495 2.578 1.245 1.00 0.00 N ATOM 0 H ASN A 9 -0.940 1.006 -1.420 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.982 0.786 -1.345 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.103 3.769 -0.996 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.596 2.900 -1.291 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.387 2.177 2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.779 3.202 0.873 1.00 0.00 H new ATOM 133 N LYS A 10 -2.585 1.071 -4.101 1.00 0.00 N ATOM 134 CA LYS A 10 -3.019 0.768 -5.473 1.00 0.00 C ATOM 135 C LYS A 10 -3.951 -0.426 -5.254 1.00 0.00 C ATOM 136 O LYS A 10 -3.496 -1.454 -4.755 1.00 0.00 O ATOM 137 CB LYS A 10 -1.819 0.595 -6.405 1.00 0.00 C ATOM 138 CG LYS A 10 -2.015 -0.306 -7.627 1.00 0.00 C ATOM 139 CD LYS A 10 -3.097 0.156 -8.605 1.00 0.00 C ATOM 140 CE LYS A 10 -3.246 -0.791 -9.798 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.588 -2.163 -9.393 1.00 0.00 N ATOM 0 H LYS A 10 -1.599 0.876 -3.927 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.556 1.553 -6.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.517 1.582 -6.756 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.990 0.197 -5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.068 -0.377 -8.163 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.262 -1.310 -7.283 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.050 0.229 -8.081 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.854 1.156 -8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.019 -0.410 -10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.315 -0.805 -10.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.793 -2.733 -10.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.788 -2.583 -8.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.425 -2.144 -8.776 1.00 0.00 H new ATOM 155 N PRO A 11 -5.204 -0.332 -5.690 1.00 0.00 N ATOM 156 CA PRO A 11 -6.171 -1.423 -5.499 1.00 0.00 C ATOM 157 C PRO A 11 -5.927 -2.565 -6.488 1.00 0.00 C ATOM 158 O PRO A 11 -5.833 -2.380 -7.701 1.00 0.00 O ATOM 159 CB PRO A 11 -7.541 -0.788 -5.743 1.00 0.00 C ATOM 160 CG PRO A 11 -7.326 0.688 -5.403 1.00 0.00 C ATOM 161 CD PRO A 11 -5.895 0.951 -5.879 1.00 0.00 C ATOM 0 HA PRO A 11 -6.087 -1.860 -4.504 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.863 -0.917 -6.776 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.308 -1.236 -5.111 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.045 1.328 -5.915 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.436 0.875 -4.335 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.875 1.263 -6.923 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.424 1.745 -5.300 1.00 0.00 H new ATOM 169 N CYS A 12 -5.654 -3.696 -5.846 1.00 0.00 N ATOM 170 CA CYS A 12 -5.340 -5.014 -6.418 1.00 0.00 C ATOM 171 C CYS A 12 -5.656 -6.195 -5.498 1.00 0.00 C ATOM 172 O CYS A 12 -6.350 -6.045 -4.493 1.00 0.00 O ATOM 173 CB CYS A 12 -3.821 -4.994 -6.593 1.00 0.00 C ATOM 174 SG CYS A 12 -2.840 -4.429 -5.156 1.00 0.00 S ATOM 0 H CYS A 12 -5.644 -3.724 -4.826 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.932 -5.156 -7.322 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.495 -6.001 -6.854 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.584 -4.352 -7.441 1.00 0.00 H new ATOM 180 N LYS A 13 -5.200 -7.383 -5.884 1.00 0.00 N ATOM 181 CA LYS A 13 -5.400 -8.608 -5.096 1.00 0.00 C ATOM 182 C LYS A 13 -4.256 -9.575 -4.782 1.00 0.00 C ATOM 183 O LYS A 13 -4.377 -10.407 -3.885 1.00 0.00 O ATOM 184 CB LYS A 13 -6.746 -9.309 -5.292 1.00 0.00 C ATOM 185 CG LYS A 13 -7.693 -9.033 -4.122 1.00 0.00 C ATOM 186 CD LYS A 13 -7.273 -9.632 -2.778 1.00 0.00 C ATOM 187 CE LYS A 13 -6.242 -8.796 -2.018 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.413 -9.577 -1.089 1.00 0.00 N ATOM 0 H LYS A 13 -4.681 -7.530 -6.750 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.408 -8.076 -4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.204 -8.969 -6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.588 -10.383 -5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.791 -7.954 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.680 -9.417 -4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.158 -9.753 -2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.864 -10.628 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.593 -8.296 -2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.760 -8.016 -1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.860 -8.931 -0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.025 -10.166 -0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.767 -10.187 -1.629 1.00 0.00 H new ATOM 202 N THR A 14 -3.084 -9.319 -5.357 1.00 0.00 N ATOM 203 CA THR A 14 -1.870 -10.126 -5.163 1.00 0.00 C ATOM 204 C THR A 14 -0.694 -9.207 -4.833 1.00 0.00 C ATOM 205 O THR A 14 -0.736 -8.038 -5.214 1.00 0.00 O ATOM 206 CB THR A 14 -1.525 -10.911 -6.432 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.762 -10.100 -7.585 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.230 -12.268 -6.491 1.00 0.00 C ATOM 0 H THR A 14 -2.943 -8.528 -5.986 1.00 0.00 H new ATOM 0 HA THR A 14 -2.055 -10.825 -4.347 1.00 0.00 H new ATOM 0 HB THR A 14 -0.462 -11.152 -6.411 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.538 -10.607 -8.393 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.951 -12.783 -7.410 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.932 -12.870 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.310 -12.118 -6.472 1.00 0.00 H new ATOM 216 N HIS A 15 0.482 -9.770 -4.568 1.00 0.00 N ATOM 217 CA HIS A 15 1.640 -8.929 -4.233 1.00 0.00 C ATOM 218 C HIS A 15 2.338 -8.477 -5.517 1.00 0.00 C ATOM 219 O HIS A 15 3.033 -7.463 -5.560 1.00 0.00 O ATOM 220 CB HIS A 15 2.664 -9.736 -3.431 1.00 0.00 C ATOM 221 CG HIS A 15 3.704 -10.540 -4.213 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.775 -10.052 -4.834 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.497 -11.753 -4.719 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.177 -10.918 -5.760 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.343 -11.954 -5.725 1.00 0.00 N ATOM 0 H HIS A 15 0.662 -10.774 -4.576 1.00 0.00 H new ATOM 0 HA HIS A 15 1.282 -8.076 -3.657 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.196 -9.046 -2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.118 -10.428 -2.789 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.760 -12.461 -4.369 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.025 -10.802 -6.419 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.351 -12.756 -6.355 1.00 0.00 H new ATOM 234 N ASP A 16 2.165 -9.305 -6.544 1.00 0.00 N ATOM 235 CA ASP A 16 2.621 -9.224 -7.938 1.00 0.00 C ATOM 236 C ASP A 16 2.167 -7.923 -8.601 1.00 0.00 C ATOM 237 O ASP A 16 2.986 -7.259 -9.237 1.00 0.00 O ATOM 238 CB ASP A 16 2.024 -10.445 -8.642 1.00 0.00 C ATOM 239 CG ASP A 16 2.132 -11.758 -7.864 1.00 0.00 C ATOM 240 OD1 ASP A 16 3.124 -12.486 -8.082 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.388 -11.914 -6.871 1.00 0.00 O ATOM 0 H ASP A 16 1.632 -10.163 -6.403 1.00 0.00 H new ATOM 0 HA ASP A 16 3.709 -9.222 -7.999 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.972 -10.248 -8.848 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.520 -10.569 -9.605 1.00 0.00 H new ATOM 247 N ASP A 17 0.970 -7.474 -8.235 1.00 0.00 N ATOM 248 CA ASP A 17 0.416 -6.233 -8.796 1.00 0.00 C ATOM 249 C ASP A 17 1.187 -5.005 -8.312 1.00 0.00 C ATOM 250 O ASP A 17 1.599 -4.200 -9.148 1.00 0.00 O ATOM 251 CB ASP A 17 -1.068 -6.141 -8.431 1.00 0.00 C ATOM 252 CG ASP A 17 -1.706 -4.861 -8.973 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.635 -4.969 -9.803 1.00 0.00 O ATOM 254 OD2 ASP A 17 -1.374 -3.788 -8.426 1.00 0.00 O ATOM 0 H ASP A 17 0.365 -7.941 -7.559 1.00 0.00 H new ATOM 0 HA ASP A 17 0.518 -6.255 -9.881 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.595 -7.008 -8.830 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.179 -6.172 -7.347 1.00 0.00 H new ATOM 260 N CYS A 18 1.812 -5.146 -7.146 1.00 0.00 N ATOM 261 CA CYS A 18 2.597 -4.062 -6.539 1.00 0.00 C ATOM 262 C CYS A 18 4.074 -4.179 -6.919 1.00 0.00 C ATOM 263 O CYS A 18 4.952 -3.605 -6.276 1.00 0.00 O ATOM 264 CB CYS A 18 2.395 -4.158 -5.026 1.00 0.00 C ATOM 265 SG CYS A 18 0.662 -4.334 -4.465 1.00 0.00 S ATOM 0 H CYS A 18 1.793 -6.004 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 18 2.265 -3.090 -6.903 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.966 -5.010 -4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.818 -3.266 -4.564 1.00 0.00 H new ATOM 271 N SER A 19 4.315 -4.660 -8.136 1.00 0.00 N ATOM 272 CA SER A 19 5.625 -4.879 -8.766 1.00 0.00 C ATOM 273 C SER A 19 6.651 -3.745 -8.724 1.00 0.00 C ATOM 274 O SER A 19 7.820 -4.005 -8.447 1.00 0.00 O ATOM 275 CB SER A 19 5.450 -5.197 -10.252 1.00 0.00 C ATOM 276 OG SER A 19 5.295 -6.604 -10.460 1.00 0.00 O ATOM 0 H SER A 19 3.550 -4.927 -8.756 1.00 0.00 H new ATOM 0 HA SER A 19 6.022 -5.689 -8.154 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.578 -4.670 -10.640 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.315 -4.836 -10.809 1.00 0.00 H new ATOM 0 HG SER A 19 4.467 -6.908 -10.034 1.00 0.00 H new ATOM 282 N GLY A 20 6.188 -2.513 -8.916 1.00 0.00 N ATOM 283 CA GLY A 20 7.061 -1.331 -8.910 1.00 0.00 C ATOM 284 C GLY A 20 7.440 -0.785 -7.532 1.00 0.00 C ATOM 285 O GLY A 20 8.386 -0.003 -7.428 1.00 0.00 O ATOM 0 H GLY A 20 5.204 -2.301 -9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.978 -1.578 -9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.568 -0.537 -9.471 1.00 0.00 H new ATOM 289 N ALA A 21 6.810 -1.304 -6.483 1.00 0.00 N ATOM 290 CA ALA A 21 7.026 -0.913 -5.083 1.00 0.00 C ATOM 291 C ALA A 21 8.405 -1.255 -4.515 1.00 0.00 C ATOM 292 O ALA A 21 9.068 -2.193 -4.956 1.00 0.00 O ATOM 293 CB ALA A 21 6.045 -1.713 -4.223 1.00 0.00 C ATOM 0 H ALA A 21 6.107 -2.037 -6.582 1.00 0.00 H new ATOM 0 HA ALA A 21 6.905 0.170 -5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.179 -1.446 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.024 -1.485 -4.528 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.233 -2.779 -4.353 1.00 0.00 H new ATOM 299 N TRP A 22 8.610 -0.673 -3.338 1.00 0.00 N ATOM 300 CA TRP A 22 9.821 -0.818 -2.517 1.00 0.00 C ATOM 301 C TRP A 22 9.438 -1.238 -1.096 1.00 0.00 C ATOM 302 O TRP A 22 9.961 -2.231 -0.592 1.00 0.00 O ATOM 303 CB TRP A 22 10.769 0.383 -2.514 1.00 0.00 C ATOM 304 CG TRP A 22 10.176 1.723 -2.073 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.529 2.560 -2.880 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.093 2.239 -0.786 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.980 3.535 -2.159 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.300 3.378 -0.878 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.604 1.858 0.449 1.00 0.00 C ATOM 310 CZ2 TRP A 22 8.981 4.105 0.263 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.315 2.606 1.585 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.484 3.717 1.501 1.00 0.00 C ATOM 0 H TRP A 22 7.915 -0.063 -2.908 1.00 0.00 H new ATOM 0 HA TRP A 22 10.406 -1.603 -2.996 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.610 0.151 -1.861 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.170 0.503 -3.520 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.460 2.463 -3.953 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.402 4.288 -2.532 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.227 0.979 0.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.342 4.972 0.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.738 2.322 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.231 4.275 2.390 1.00 0.00 H new ATOM 323 N PHE A 23 8.368 -0.650 -0.567 1.00 0.00 N ATOM 324 CA PHE A 23 7.831 -0.918 0.775 1.00 0.00 C ATOM 325 C PHE A 23 6.455 -1.581 0.687 1.00 0.00 C ATOM 326 O PHE A 23 6.244 -2.650 1.258 1.00 0.00 O ATOM 327 CB PHE A 23 7.735 0.386 1.570 1.00 0.00 C ATOM 328 CG PHE A 23 7.774 0.295 3.097 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.094 -0.875 3.774 1.00 0.00 C ATOM 330 CD2 PHE A 23 7.540 1.451 3.834 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.148 -0.899 5.162 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.629 1.444 5.222 1.00 0.00 C ATOM 333 CZ PHE A 23 7.942 0.266 5.892 1.00 0.00 C ATOM 0 H PHE A 23 7.828 0.051 -1.074 1.00 0.00 H new ATOM 0 HA PHE A 23 8.509 -1.601 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.552 1.033 1.252 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.807 0.883 1.288 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.303 -1.775 3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.286 2.367 3.321 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.351 -1.827 5.676 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.455 2.353 5.779 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.024 0.256 6.969 1.00 0.00 H new ATOM 343 N CYS A 24 5.564 -1.011 -0.119 1.00 0.00 N ATOM 344 CA CYS A 24 4.192 -1.489 -0.343 1.00 0.00 C ATOM 345 C CYS A 24 4.086 -2.546 -1.444 1.00 0.00 C ATOM 346 O CYS A 24 3.057 -2.698 -2.100 1.00 0.00 O ATOM 347 CB CYS A 24 3.252 -0.298 -0.534 1.00 0.00 C ATOM 348 SG CYS A 24 3.557 1.105 0.602 1.00 0.00 S ATOM 0 H CYS A 24 5.780 -0.172 -0.657 1.00 0.00 H new ATOM 0 HA CYS A 24 3.870 -2.023 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.341 0.057 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.225 -0.638 -0.402 1.00 0.00 H new ATOM 354 N GLN A 25 4.958 -3.538 -1.290 1.00 0.00 N ATOM 355 CA GLN A 25 5.126 -4.695 -2.181 1.00 0.00 C ATOM 356 C GLN A 25 4.106 -5.834 -2.113 1.00 0.00 C ATOM 357 O GLN A 25 4.128 -6.744 -2.940 1.00 0.00 O ATOM 358 CB GLN A 25 6.518 -5.271 -1.918 1.00 0.00 C ATOM 359 CG GLN A 25 7.646 -4.732 -2.801 1.00 0.00 C ATOM 360 CD GLN A 25 7.819 -5.554 -4.080 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.854 -6.783 -4.090 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.137 -4.875 -5.179 1.00 0.00 N ATOM 0 H GLN A 25 5.603 -3.563 -0.500 1.00 0.00 H new ATOM 0 HA GLN A 25 4.969 -4.289 -3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.777 -5.081 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.471 -6.353 -2.043 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.437 -3.695 -3.063 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.580 -4.737 -2.239 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.109 -3.855 -5.174 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.409 -5.374 -6.026 1.00 0.00 H new ATOM 371 N ALA A 26 3.130 -5.719 -1.215 1.00 0.00 N ATOM 372 CA ALA A 26 2.090 -6.745 -1.049 1.00 0.00 C ATOM 373 C ALA A 26 0.708 -6.096 -0.949 1.00 0.00 C ATOM 374 O ALA A 26 0.522 -5.043 -0.340 1.00 0.00 O ATOM 375 CB ALA A 26 2.285 -7.560 0.231 1.00 0.00 C ATOM 0 H ALA A 26 3.033 -4.922 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 26 2.166 -7.396 -1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.494 -8.305 0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.253 -8.060 0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.247 -6.896 1.094 1.00 0.00 H new ATOM 381 N CYS A 27 -0.235 -6.702 -1.665 1.00 0.00 N ATOM 382 CA CYS A 27 -1.623 -6.217 -1.673 1.00 0.00 C ATOM 383 C CYS A 27 -2.337 -6.898 -0.506 1.00 0.00 C ATOM 384 O CYS A 27 -2.725 -8.063 -0.593 1.00 0.00 O ATOM 385 CB CYS A 27 -2.172 -6.546 -3.063 1.00 0.00 C ATOM 386 SG CYS A 27 -3.522 -5.387 -3.490 1.00 0.00 S ATOM 0 H CYS A 27 -0.071 -7.525 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.751 -5.145 -1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.375 -6.478 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.541 -7.571 -3.084 1.00 0.00 H new ATOM 392 N TRP A 28 -2.817 -6.060 0.409 1.00 0.00 N ATOM 393 CA TRP A 28 -3.500 -6.523 1.624 1.00 0.00 C ATOM 394 C TRP A 28 -4.895 -7.128 1.445 1.00 0.00 C ATOM 395 O TRP A 28 -5.531 -7.001 0.400 1.00 0.00 O ATOM 396 CB TRP A 28 -3.417 -5.502 2.759 1.00 0.00 C ATOM 397 CG TRP A 28 -1.969 -5.310 3.215 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.890 -5.547 2.475 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.529 -5.216 4.530 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.172 -5.733 3.254 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.177 -5.534 4.522 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.081 -4.689 5.692 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.611 -5.385 5.658 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.294 -4.507 6.823 1.00 0.00 C ATOM 405 CH2 TRP A 28 0.046 -4.876 6.822 1.00 0.00 C ATOM 0 H TRP A 28 -2.747 -5.045 0.334 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.919 -7.395 1.923 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.827 -4.548 2.427 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.026 -5.836 3.599 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.878 -5.583 1.396 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.105 -5.988 2.931 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.127 -4.420 5.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.654 -5.663 5.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.728 -4.074 7.712 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.642 -4.768 7.716 1.00 0.00 H new ATOM 416 N ASN A 29 -5.145 -8.074 2.345 1.00 0.00 N ATOM 417 CA ASN A 29 -6.404 -8.831 2.386 1.00 0.00 C ATOM 418 C ASN A 29 -7.722 -8.057 2.465 1.00 0.00 C ATOM 419 O ASN A 29 -8.176 -7.588 1.423 1.00 0.00 O ATOM 420 CB ASN A 29 -6.321 -10.040 3.320 1.00 0.00 C ATOM 421 CG ASN A 29 -5.486 -11.135 2.653 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.445 -11.280 1.432 1.00 0.00 O ATOM 423 ND2 ASN A 29 -4.770 -11.904 3.468 1.00 0.00 N ATOM 0 H ASN A 29 -4.481 -8.342 3.072 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.484 -9.203 1.364 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.871 -9.751 4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.321 -10.413 3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.170 -12.634 3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.821 -11.764 4.477 1.00 0.00 H new ATOM 430 N SER A 30 -8.015 -7.556 3.662 1.00 0.00 N ATOM 431 CA SER A 30 -9.250 -6.797 3.908 1.00 0.00 C ATOM 432 C SER A 30 -9.303 -5.475 3.140 1.00 0.00 C ATOM 433 O SER A 30 -10.285 -5.242 2.437 1.00 0.00 O ATOM 434 CB SER A 30 -9.380 -6.509 5.405 1.00 0.00 C ATOM 435 OG SER A 30 -8.164 -5.902 5.852 1.00 0.00 O ATOM 0 H SER A 30 -7.417 -7.659 4.482 1.00 0.00 H new ATOM 0 HA SER A 30 -10.077 -7.412 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.226 -5.848 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.568 -7.431 5.954 1.00 0.00 H new ATOM 0 HG SER A 30 -8.228 -5.708 6.810 1.00 0.00 H new ATOM 441 N ALA A 31 -8.149 -4.828 2.995 1.00 0.00 N ATOM 442 CA ALA A 31 -8.020 -3.544 2.289 1.00 0.00 C ATOM 443 C ALA A 31 -7.870 -3.609 0.768 1.00 0.00 C ATOM 444 O ALA A 31 -8.511 -2.813 0.082 1.00 0.00 O ATOM 445 CB ALA A 31 -6.843 -2.777 2.895 1.00 0.00 C ATOM 0 H ALA A 31 -7.266 -5.179 3.366 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.974 -3.037 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.730 -1.821 2.384 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.029 -2.603 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.930 -3.360 2.778 1.00 0.00 H new ATOM 451 N ARG A 32 -7.285 -4.695 0.273 1.00 0.00 N ATOM 452 CA ARG A 32 -7.011 -4.994 -1.140 1.00 0.00 C ATOM 453 C ARG A 32 -6.297 -3.909 -1.948 1.00 0.00 C ATOM 454 O ARG A 32 -6.489 -3.699 -3.145 1.00 0.00 O ATOM 455 CB ARG A 32 -8.209 -5.666 -1.816 1.00 0.00 C ATOM 456 CG ARG A 32 -9.373 -4.730 -2.151 1.00 0.00 C ATOM 457 CD ARG A 32 -10.703 -5.313 -1.670 1.00 0.00 C ATOM 458 NE ARG A 32 -10.978 -4.783 -0.327 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.635 -3.647 -0.054 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.927 -2.762 -1.015 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.834 -3.262 1.214 1.00 0.00 N ATOM 0 H ARG A 32 -6.965 -5.445 0.886 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.218 -5.742 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.868 -6.141 -2.736 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.576 -6.459 -1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.208 -3.758 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.413 -4.565 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.506 -5.045 -2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.654 -6.402 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.639 -5.327 0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.649 -2.945 -1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.428 -1.904 -0.783 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.484 -3.835 1.982 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.335 -2.396 1.411 1.00 0.00 H new ATOM 475 N THR A 33 -5.344 -3.294 -1.252 1.00 0.00 N ATOM 476 CA THR A 33 -4.496 -2.214 -1.780 1.00 0.00 C ATOM 477 C THR A 33 -3.049 -2.468 -1.353 1.00 0.00 C ATOM 478 O THR A 33 -2.790 -3.224 -0.419 1.00 0.00 O ATOM 479 CB THR A 33 -5.003 -0.880 -1.227 1.00 0.00 C ATOM 480 OG1 THR A 33 -5.191 -1.027 0.183 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.304 -0.401 -1.874 1.00 0.00 C ATOM 0 H THR A 33 -5.131 -3.533 -0.284 1.00 0.00 H new ATOM 0 HA THR A 33 -4.538 -2.183 -2.869 1.00 0.00 H new ATOM 0 HB THR A 33 -4.256 -0.121 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.963 -0.187 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.602 0.550 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.151 -0.271 -2.945 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.087 -1.140 -1.706 1.00 0.00 H new ATOM 489 N CYS A 34 -2.140 -2.036 -2.223 1.00 0.00 N ATOM 490 CA CYS A 34 -0.686 -2.167 -2.046 1.00 0.00 C ATOM 491 C CYS A 34 -0.018 -1.563 -0.809 1.00 0.00 C ATOM 492 O CYS A 34 0.082 -0.344 -0.680 1.00 0.00 O ATOM 493 CB CYS A 34 0.050 -1.631 -3.276 1.00 0.00 C ATOM 494 SG CYS A 34 -0.206 -2.528 -4.848 1.00 0.00 S ATOM 0 H CYS A 34 -2.395 -1.572 -3.095 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.594 -3.243 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.249 -0.593 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.118 -1.627 -3.058 1.00 0.00 H new ATOM 500 N GLY A 35 -0.050 -2.407 0.219 1.00 0.00 N ATOM 501 CA GLY A 35 0.503 -2.214 1.568 1.00 0.00 C ATOM 502 C GLY A 35 1.912 -2.801 1.674 1.00 0.00 C ATOM 503 O GLY A 35 2.358 -3.441 0.722 1.00 0.00 O ATOM 0 H GLY A 35 -0.498 -3.319 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.530 -1.150 1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.148 -2.688 2.303 1.00 0.00 H new ATOM 507 N PRO A 36 2.516 -2.863 2.856 1.00 0.00 N ATOM 508 CA PRO A 36 3.868 -3.418 3.021 1.00 0.00 C ATOM 509 C PRO A 36 3.904 -4.898 2.629 1.00 0.00 C ATOM 510 O PRO A 36 2.903 -5.592 2.791 1.00 0.00 O ATOM 511 CB PRO A 36 4.272 -3.186 4.478 1.00 0.00 C ATOM 512 CG PRO A 36 3.004 -2.749 5.215 1.00 0.00 C ATOM 513 CD PRO A 36 1.909 -2.567 4.162 1.00 0.00 C ATOM 0 HA PRO A 36 4.581 -2.924 2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.682 -4.096 4.917 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.045 -2.421 4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.710 -3.497 5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.175 -1.819 5.757 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.070 -3.235 4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.518 -1.550 4.184 1.00 0.00 H new ATOM 521 N TYR A 37 5.104 -5.442 2.447 1.00 0.00 N ATOM 522 CA TYR A 37 5.262 -6.848 2.050 1.00 0.00 C ATOM 523 C TYR A 37 4.922 -7.966 3.037 1.00 0.00 C ATOM 524 O TYR A 37 4.583 -9.066 2.605 1.00 0.00 O ATOM 525 CB TYR A 37 6.684 -7.058 1.522 1.00 0.00 C ATOM 526 CG TYR A 37 6.826 -7.941 0.280 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.760 -8.612 -0.307 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.060 -7.936 -0.359 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.912 -9.245 -1.535 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.214 -8.528 -1.608 1.00 0.00 C ATOM 531 CZ TYR A 37 7.129 -9.160 -2.203 1.00 0.00 C ATOM 532 OH TYR A 37 7.109 -9.392 -3.543 1.00 0.00 O ATOM 0 H TYR A 37 5.982 -4.937 2.566 1.00 0.00 H new ATOM 0 HA TYR A 37 4.477 -6.964 1.302 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.113 -6.081 1.297 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.284 -7.493 2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.805 -8.642 0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.908 -7.468 0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.092 -9.799 -1.967 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.169 -8.497 -2.111 1.00 0.00 H new ATOM 0 HH TYR A 37 6.287 -9.870 -3.780 1.00 0.00 H new