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= -0.029 K(o=-0.024,f=-0.97) USER MOD Set 1.2: A 33 THR OG1 : rot 157:sc= 0.00547 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= -0.0262 K(o=3.1,f=-4.7!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.72 K(o=3.1,f=2.2) USER MOD Set 2.3: A 37 TYR OH : rot 126:sc= 1.42 USER MOD Set 3.1: A 13 LYS NZ :NH3+ 177:sc= 2.53 (180deg=1.55) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.692 K(o=3.2,f=-8.4!) USER MOD Single : A 10 LYS NZ :NH3+ -174:sc= -2.21! (180deg=-2.55!) USER MOD Single : A 14 THR OG1 : rot -169:sc= 0.096 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0118 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.945 4.857 -4.054 1.00 0.00 N ATOM 76 CA PRO A 6 3.938 5.258 -5.048 1.00 0.00 C ATOM 77 C PRO A 6 2.817 4.258 -5.335 1.00 0.00 C ATOM 78 O PRO A 6 1.784 4.626 -5.892 1.00 0.00 O ATOM 79 CB PRO A 6 4.753 5.559 -6.308 1.00 0.00 C ATOM 80 CG PRO A 6 5.880 4.527 -6.235 1.00 0.00 C ATOM 81 CD PRO A 6 6.175 4.430 -4.737 1.00 0.00 C ATOM 0 HA PRO A 6 3.375 6.106 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.157 5.444 -7.213 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.137 6.579 -6.307 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.572 3.566 -6.647 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.757 4.849 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.443 3.411 -4.457 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.015 5.068 -4.463 1.00 0.00 H new ATOM 89 N ILE A 7 3.036 3.006 -4.942 1.00 0.00 N ATOM 90 CA ILE A 7 2.096 1.890 -5.120 1.00 0.00 C ATOM 91 C ILE A 7 1.152 1.815 -3.918 1.00 0.00 C ATOM 92 O ILE A 7 0.095 1.197 -4.041 1.00 0.00 O ATOM 93 CB ILE A 7 2.947 0.644 -5.375 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.468 -0.145 -6.595 1.00 0.00 C ATOM 95 CG2 ILE A 7 2.962 -0.365 -4.225 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.491 0.630 -7.914 1.00 0.00 C ATOM 0 H ILE A 7 3.899 2.726 -4.475 1.00 0.00 H new ATOM 0 HA ILE A 7 1.429 2.010 -5.973 1.00 0.00 H new ATOM 0 HB ILE A 7 3.944 1.063 -5.515 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.090 -1.034 -6.702 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.450 -0.489 -6.410 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.590 -1.214 -4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.360 0.111 -3.329 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.947 -0.711 -4.031 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.135 -0.012 -8.720 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.845 1.504 -7.834 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.510 0.951 -8.130 1.00 0.00 H new ATOM 108 N CYS A 8 1.567 2.333 -2.766 1.00 0.00 N ATOM 109 CA CYS A 8 0.714 2.305 -1.569 1.00 0.00 C ATOM 110 C CYS A 8 -0.649 2.920 -1.894 1.00 0.00 C ATOM 111 O CYS A 8 -0.781 3.929 -2.585 1.00 0.00 O ATOM 112 CB CYS A 8 1.396 2.971 -0.372 1.00 0.00 C ATOM 113 SG CYS A 8 1.592 1.736 0.964 1.00 0.00 S ATOM 0 H CYS A 8 2.477 2.774 -2.630 1.00 0.00 H new ATOM 0 HA CYS A 8 0.550 1.269 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.369 3.367 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.801 3.814 -0.021 1.00 0.00 H new ATOM 119 N ASN A 9 -1.579 1.994 -1.683 1.00 0.00 N ATOM 120 CA ASN A 9 -3.035 2.070 -1.869 1.00 0.00 C ATOM 121 C ASN A 9 -3.547 1.755 -3.276 1.00 0.00 C ATOM 122 O ASN A 9 -4.750 1.827 -3.523 1.00 0.00 O ATOM 123 CB ASN A 9 -3.652 3.377 -1.365 1.00 0.00 C ATOM 124 CG ASN A 9 -3.803 3.330 0.156 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.315 2.374 0.734 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.301 4.360 0.832 1.00 0.00 N ATOM 0 H ASN A 9 -1.308 1.072 -1.341 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.381 1.254 -1.234 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.023 4.220 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.625 3.533 -1.831 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.336 4.367 1.851 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.881 5.143 0.331 1.00 0.00 H new ATOM 133 N LYS A 10 -2.668 1.272 -4.150 1.00 0.00 N ATOM 134 CA LYS A 10 -3.020 0.897 -5.527 1.00 0.00 C ATOM 135 C LYS A 10 -3.955 -0.296 -5.325 1.00 0.00 C ATOM 136 O LYS A 10 -3.533 -1.290 -4.734 1.00 0.00 O ATOM 137 CB LYS A 10 -1.746 0.706 -6.355 1.00 0.00 C ATOM 138 CG LYS A 10 -1.895 0.118 -7.760 1.00 0.00 C ATOM 139 CD LYS A 10 -2.063 -1.402 -7.719 1.00 0.00 C ATOM 140 CE LYS A 10 -2.238 -2.024 -9.106 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.631 -3.431 -8.931 1.00 0.00 N ATOM 0 H LYS A 10 -1.683 1.127 -3.926 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.545 1.638 -6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.257 1.676 -6.447 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.072 0.061 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.757 0.567 -8.253 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.019 0.372 -8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.192 -1.845 -7.236 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.929 -1.649 -7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.998 -1.484 -9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.310 -1.956 -9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.657 -3.902 -9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.941 -3.910 -8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.573 -3.476 -8.493 1.00 0.00 H new ATOM 155 N PRO A 11 -5.126 -0.279 -5.955 1.00 0.00 N ATOM 156 CA PRO A 11 -6.095 -1.372 -5.799 1.00 0.00 C ATOM 157 C PRO A 11 -5.622 -2.596 -6.589 1.00 0.00 C ATOM 158 O PRO A 11 -5.126 -2.508 -7.711 1.00 0.00 O ATOM 159 CB PRO A 11 -7.395 -0.814 -6.380 1.00 0.00 C ATOM 160 CG PRO A 11 -7.288 0.686 -6.098 1.00 0.00 C ATOM 161 CD PRO A 11 -5.801 0.978 -6.311 1.00 0.00 C ATOM 0 HA PRO A 11 -6.217 -1.692 -4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.479 -1.018 -7.447 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.271 -1.252 -5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.913 1.268 -6.775 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.604 0.928 -5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.596 1.261 -7.344 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.464 1.802 -5.682 1.00 0.00 H new ATOM 169 N CYS A 12 -5.603 -3.691 -5.836 1.00 0.00 N ATOM 170 CA CYS A 12 -5.169 -5.025 -6.275 1.00 0.00 C ATOM 171 C CYS A 12 -5.547 -6.192 -5.361 1.00 0.00 C ATOM 172 O CYS A 12 -6.314 -6.054 -4.409 1.00 0.00 O ATOM 173 CB CYS A 12 -3.646 -4.909 -6.175 1.00 0.00 C ATOM 174 SG CYS A 12 -3.023 -4.288 -4.571 1.00 0.00 S ATOM 0 H CYS A 12 -5.901 -3.679 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.624 -5.246 -7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.209 -5.890 -6.363 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.294 -4.246 -6.966 1.00 0.00 H new ATOM 180 N LYS A 13 -4.988 -7.355 -5.683 1.00 0.00 N ATOM 181 CA LYS A 13 -5.174 -8.605 -4.932 1.00 0.00 C ATOM 182 C LYS A 13 -3.924 -9.436 -4.633 1.00 0.00 C ATOM 183 O LYS A 13 -3.819 -10.048 -3.572 1.00 0.00 O ATOM 184 CB LYS A 13 -6.415 -9.419 -5.302 1.00 0.00 C ATOM 185 CG LYS A 13 -6.925 -10.197 -4.087 1.00 0.00 C ATOM 186 CD LYS A 13 -7.465 -9.389 -2.906 1.00 0.00 C ATOM 187 CE LYS A 13 -6.495 -8.506 -2.119 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.396 -9.234 -1.467 1.00 0.00 N ATOM 0 H LYS A 13 -4.377 -7.463 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.408 -8.207 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.197 -8.755 -5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.177 -10.110 -6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.715 -10.868 -4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.110 -10.822 -3.722 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.265 -8.750 -3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.918 -10.090 -2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.071 -7.763 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.055 -7.962 -1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.760 -8.557 -1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.785 -9.889 -0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.865 -9.772 -2.181 1.00 0.00 H new ATOM 202 N THR A 14 -2.984 -9.476 -5.573 1.00 0.00 N ATOM 203 CA THR A 14 -1.710 -10.205 -5.482 1.00 0.00 C ATOM 204 C THR A 14 -0.589 -9.270 -5.024 1.00 0.00 C ATOM 205 O THR A 14 -0.726 -8.051 -5.115 1.00 0.00 O ATOM 206 CB THR A 14 -1.251 -10.823 -6.805 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.766 -9.836 -7.718 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.313 -11.724 -7.439 1.00 0.00 C ATOM 0 H THR A 14 -3.088 -8.982 -6.459 1.00 0.00 H new ATOM 0 HA THR A 14 -1.900 -11.006 -4.768 1.00 0.00 H new ATOM 0 HB THR A 14 -0.410 -11.473 -6.562 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.647 -10.239 -8.603 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.931 -12.134 -8.374 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.553 -12.539 -6.757 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.212 -11.141 -7.638 1.00 0.00 H new ATOM 216 N HIS A 15 0.622 -9.800 -4.874 1.00 0.00 N ATOM 217 CA HIS A 15 1.748 -8.953 -4.453 1.00 0.00 C ATOM 218 C HIS A 15 2.441 -8.438 -5.716 1.00 0.00 C ATOM 219 O HIS A 15 3.079 -7.387 -5.698 1.00 0.00 O ATOM 220 CB HIS A 15 2.666 -9.711 -3.493 1.00 0.00 C ATOM 221 CG HIS A 15 3.815 -10.496 -4.129 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.016 -9.999 -4.415 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.656 -11.591 -4.867 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.559 -10.736 -5.380 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.689 -11.690 -5.698 1.00 0.00 N ATOM 0 H HIS A 15 0.852 -10.781 -5.031 1.00 0.00 H new ATOM 0 HA HIS A 15 1.410 -8.088 -3.883 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.090 -8.995 -2.789 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.057 -10.405 -2.914 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.447 -9.189 -3.969 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.829 -12.282 -4.802 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.532 -10.586 -5.825 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.795 -12.375 -6.446 1.00 0.00 H new ATOM 234 N ASP A 16 2.336 -9.197 -6.803 1.00 0.00 N ATOM 235 CA ASP A 16 2.849 -8.974 -8.162 1.00 0.00 C ATOM 236 C ASP A 16 2.218 -7.710 -8.751 1.00 0.00 C ATOM 237 O ASP A 16 2.869 -6.918 -9.431 1.00 0.00 O ATOM 238 CB ASP A 16 2.523 -10.220 -8.990 1.00 0.00 C ATOM 239 CG ASP A 16 2.944 -11.501 -8.268 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.140 -11.856 -8.348 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.172 -11.948 -7.392 1.00 0.00 O ATOM 0 H ASP A 16 1.834 -10.084 -6.753 1.00 0.00 H new ATOM 0 HA ASP A 16 3.928 -8.819 -8.161 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.453 -10.252 -9.195 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.030 -10.161 -9.953 1.00 0.00 H new ATOM 247 N ASP A 17 1.004 -7.437 -8.283 1.00 0.00 N ATOM 248 CA ASP A 17 0.156 -6.293 -8.644 1.00 0.00 C ATOM 249 C ASP A 17 0.791 -4.989 -8.154 1.00 0.00 C ATOM 250 O ASP A 17 0.320 -3.902 -8.491 1.00 0.00 O ATOM 251 CB ASP A 17 -1.112 -6.476 -7.808 1.00 0.00 C ATOM 252 CG ASP A 17 -2.368 -7.004 -8.503 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.784 -6.363 -9.492 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.023 -7.869 -7.882 1.00 0.00 O ATOM 0 H ASP A 17 0.553 -8.044 -7.598 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.002 -6.248 -9.722 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.875 -7.155 -6.989 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.359 -5.512 -7.362 1.00 0.00 H new ATOM 260 N CYS A 18 1.691 -5.132 -7.187 1.00 0.00 N ATOM 261 CA CYS A 18 2.461 -4.068 -6.527 1.00 0.00 C ATOM 262 C CYS A 18 3.944 -4.111 -6.900 1.00 0.00 C ATOM 263 O CYS A 18 4.763 -3.449 -6.264 1.00 0.00 O ATOM 264 CB CYS A 18 2.327 -4.287 -5.018 1.00 0.00 C ATOM 265 SG CYS A 18 0.611 -4.484 -4.415 1.00 0.00 S ATOM 0 H CYS A 18 1.922 -6.053 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 18 2.074 -3.100 -6.844 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.897 -5.174 -4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.783 -3.442 -4.502 1.00 0.00 H new ATOM 271 N SER A 19 4.283 -4.710 -8.039 1.00 0.00 N ATOM 272 CA SER A 19 5.651 -4.856 -8.556 1.00 0.00 C ATOM 273 C SER A 19 6.592 -3.652 -8.625 1.00 0.00 C ATOM 274 O SER A 19 7.796 -3.835 -8.452 1.00 0.00 O ATOM 275 CB SER A 19 5.605 -5.490 -9.949 1.00 0.00 C ATOM 276 OG SER A 19 4.811 -4.692 -10.830 1.00 0.00 O ATOM 0 H SER A 19 3.586 -5.126 -8.657 1.00 0.00 H new ATOM 0 HA SER A 19 6.099 -5.469 -7.774 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.616 -5.587 -10.346 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.190 -6.496 -9.885 1.00 0.00 H new ATOM 0 HG SER A 19 4.790 -5.107 -11.718 1.00 0.00 H new ATOM 282 N GLY A 20 6.038 -2.450 -8.758 1.00 0.00 N ATOM 283 CA GLY A 20 6.829 -1.213 -8.837 1.00 0.00 C ATOM 284 C GLY A 20 7.303 -0.700 -7.476 1.00 0.00 C ATOM 285 O GLY A 20 8.057 0.269 -7.400 1.00 0.00 O ATOM 0 H GLY A 20 5.031 -2.300 -8.814 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.697 -1.387 -9.473 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.231 -0.440 -9.319 1.00 0.00 H new ATOM 289 N ALA A 21 6.717 -1.260 -6.422 1.00 0.00 N ATOM 290 CA ALA A 21 6.990 -0.950 -5.010 1.00 0.00 C ATOM 291 C ALA A 21 8.363 -1.404 -4.510 1.00 0.00 C ATOM 292 O ALA A 21 9.024 -2.261 -5.093 1.00 0.00 O ATOM 293 CB ALA A 21 5.953 -1.676 -4.151 1.00 0.00 C ATOM 0 H ALA A 21 6.002 -1.979 -6.528 1.00 0.00 H new ATOM 0 HA ALA A 21 6.953 0.136 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.137 -1.460 -3.099 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.954 -1.336 -4.422 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.029 -2.750 -4.319 1.00 0.00 H new ATOM 299 N TRP A 22 8.578 -1.012 -3.257 1.00 0.00 N ATOM 300 CA TRP A 22 9.768 -1.271 -2.434 1.00 0.00 C ATOM 301 C TRP A 22 9.383 -1.592 -0.987 1.00 0.00 C ATOM 302 O TRP A 22 10.046 -2.385 -0.320 1.00 0.00 O ATOM 303 CB TRP A 22 10.764 -0.111 -2.492 1.00 0.00 C ATOM 304 CG TRP A 22 10.149 1.238 -2.117 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.442 2.020 -2.929 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.113 1.816 -0.854 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.952 3.049 -2.245 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.340 2.964 -0.976 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.672 1.471 0.372 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.129 3.773 0.135 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.475 2.292 1.476 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.714 3.449 1.354 1.00 0.00 C ATOM 0 H TRP A 22 7.880 -0.467 -2.750 1.00 0.00 H new ATOM 0 HA TRP A 22 10.263 -2.147 -2.853 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.596 -0.322 -1.820 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.177 -0.046 -3.499 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.289 1.845 -3.984 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.368 3.790 -2.634 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.257 0.568 0.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.510 4.654 0.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.913 2.031 2.428 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.577 4.097 2.207 1.00 0.00 H new ATOM 323 N PHE A 23 8.298 -0.982 -0.519 1.00 0.00 N ATOM 324 CA PHE A 23 7.731 -1.137 0.827 1.00 0.00 C ATOM 325 C PHE A 23 6.364 -1.818 0.725 1.00 0.00 C ATOM 326 O PHE A 23 6.201 -2.940 1.205 1.00 0.00 O ATOM 327 CB PHE A 23 7.580 0.237 1.481 1.00 0.00 C ATOM 328 CG PHE A 23 7.346 0.161 2.992 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.436 0.119 3.853 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.060 0.254 3.512 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.244 0.170 5.229 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.868 0.308 4.887 1.00 0.00 C ATOM 333 CZ PHE A 23 6.958 0.264 5.748 1.00 0.00 C ATOM 0 H PHE A 23 7.760 -0.333 -1.093 1.00 0.00 H new ATOM 0 HA PHE A 23 8.395 -1.750 1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.477 0.825 1.288 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.747 0.764 1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.436 0.046 3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.210 0.284 2.847 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.094 0.137 5.895 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.868 0.384 5.288 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.806 0.303 6.817 1.00 0.00 H new ATOM 343 N CYS A 24 5.465 -1.230 -0.060 1.00 0.00 N ATOM 344 CA CYS A 24 4.095 -1.695 -0.312 1.00 0.00 C ATOM 345 C CYS A 24 4.008 -2.726 -1.440 1.00 0.00 C ATOM 346 O CYS A 24 2.964 -2.930 -2.058 1.00 0.00 O ATOM 347 CB CYS A 24 3.170 -0.496 -0.532 1.00 0.00 C ATOM 348 SG CYS A 24 3.412 0.865 0.667 1.00 0.00 S ATOM 0 H CYS A 24 5.679 -0.371 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 24 3.755 -2.229 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.326 -0.110 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.135 -0.834 -0.477 1.00 0.00 H new ATOM 354 N GLN A 25 4.979 -3.633 -1.381 1.00 0.00 N ATOM 355 CA GLN A 25 5.212 -4.756 -2.300 1.00 0.00 C ATOM 356 C GLN A 25 4.311 -5.984 -2.144 1.00 0.00 C ATOM 357 O GLN A 25 4.534 -7.034 -2.744 1.00 0.00 O ATOM 358 CB GLN A 25 6.670 -5.171 -2.095 1.00 0.00 C ATOM 359 CG GLN A 25 7.660 -4.749 -3.181 1.00 0.00 C ATOM 360 CD GLN A 25 7.596 -5.586 -4.461 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.296 -6.778 -4.472 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.067 -4.988 -5.552 1.00 0.00 N ATOM 0 H GLN A 25 5.677 -3.605 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 25 4.972 -4.397 -3.301 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.011 -4.760 -1.145 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.706 -6.257 -2.004 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.477 -3.705 -3.436 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.670 -4.806 -2.775 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.311 -3.998 -5.526 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.184 -5.519 -6.415 1.00 0.00 H new ATOM 371 N ALA A 26 3.252 -5.812 -1.358 1.00 0.00 N ATOM 372 CA ALA A 26 2.251 -6.846 -1.064 1.00 0.00 C ATOM 373 C ALA A 26 0.847 -6.241 -1.009 1.00 0.00 C ATOM 374 O ALA A 26 0.608 -5.183 -0.430 1.00 0.00 O ATOM 375 CB ALA A 26 2.524 -7.488 0.298 1.00 0.00 C ATOM 0 H ALA A 26 3.056 -4.926 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 26 2.314 -7.590 -1.858 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.772 -8.251 0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.513 -7.946 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.482 -6.725 1.075 1.00 0.00 H new ATOM 381 N CYS A 27 -0.105 -6.949 -1.611 1.00 0.00 N ATOM 382 CA CYS A 27 -1.490 -6.458 -1.604 1.00 0.00 C ATOM 383 C CYS A 27 -2.274 -7.161 -0.495 1.00 0.00 C ATOM 384 O CYS A 27 -2.761 -8.279 -0.653 1.00 0.00 O ATOM 385 CB CYS A 27 -2.110 -6.670 -2.987 1.00 0.00 C ATOM 386 SG CYS A 27 -3.600 -5.617 -3.133 1.00 0.00 S ATOM 0 H CYS A 27 0.042 -7.834 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.518 -5.389 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.391 -6.416 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.374 -7.718 -3.126 1.00 0.00 H new ATOM 392 N TRP A 28 -2.682 -6.331 0.462 1.00 0.00 N ATOM 393 CA TRP A 28 -3.434 -6.758 1.650 1.00 0.00 C ATOM 394 C TRP A 28 -4.893 -7.118 1.359 1.00 0.00 C ATOM 395 O TRP A 28 -5.481 -6.703 0.362 1.00 0.00 O ATOM 396 CB TRP A 28 -3.407 -5.703 2.757 1.00 0.00 C ATOM 397 CG TRP A 28 -1.994 -5.432 3.278 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.888 -5.406 2.541 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.612 -5.360 4.613 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.175 -5.404 3.339 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.222 -5.342 4.607 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.276 -5.242 5.828 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.509 -5.200 5.780 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.552 -5.116 7.006 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.162 -5.097 6.993 1.00 0.00 C ATOM 0 H TRP A 28 -2.499 -5.328 0.438 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.921 -7.660 1.983 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.835 -4.774 2.379 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.038 -6.032 3.583 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.858 -5.389 1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.145 -5.444 3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.356 -5.248 5.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.588 -5.170 5.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.076 -5.032 7.946 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.391 -5.003 7.916 1.00 0.00 H new ATOM 416 N ASN A 29 -5.264 -8.209 2.023 1.00 0.00 N ATOM 417 CA ASN A 29 -6.607 -8.803 1.957 1.00 0.00 C ATOM 418 C ASN A 29 -7.771 -7.891 2.346 1.00 0.00 C ATOM 419 O ASN A 29 -8.495 -7.407 1.477 1.00 0.00 O ATOM 420 CB ASN A 29 -6.685 -10.150 2.679 1.00 0.00 C ATOM 421 CG ASN A 29 -6.155 -11.286 1.802 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.774 -11.119 0.645 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.175 -12.496 2.353 1.00 0.00 N ATOM 0 H ASN A 29 -4.630 -8.720 2.637 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.747 -8.970 0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.109 -10.103 3.603 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.718 -10.356 2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.871 -13.307 1.814 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.495 -12.613 3.314 1.00 0.00 H new ATOM 430 N SER A 30 -7.741 -7.440 3.597 1.00 0.00 N ATOM 431 CA SER A 30 -8.763 -6.555 4.172 1.00 0.00 C ATOM 432 C SER A 30 -8.776 -5.175 3.508 1.00 0.00 C ATOM 433 O SER A 30 -9.831 -4.724 3.066 1.00 0.00 O ATOM 434 CB SER A 30 -8.491 -6.397 5.670 1.00 0.00 C ATOM 435 OG SER A 30 -7.115 -6.051 5.845 1.00 0.00 O ATOM 0 H SER A 30 -6.998 -7.679 4.253 1.00 0.00 H new ATOM 0 HA SER A 30 -9.739 -7.009 3.999 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.133 -5.624 6.093 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.719 -7.324 6.197 1.00 0.00 H new ATOM 0 HG SER A 30 -6.924 -5.944 6.800 1.00 0.00 H new ATOM 441 N ALA A 31 -7.582 -4.676 3.201 1.00 0.00 N ATOM 442 CA ALA A 31 -7.421 -3.365 2.554 1.00 0.00 C ATOM 443 C ALA A 31 -7.618 -3.397 1.037 1.00 0.00 C ATOM 444 O ALA A 31 -8.337 -2.538 0.527 1.00 0.00 O ATOM 445 CB ALA A 31 -6.038 -2.806 2.893 1.00 0.00 C ATOM 0 H ALA A 31 -6.703 -5.158 3.389 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.208 -2.719 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.912 -1.834 2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.945 -2.695 3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.270 -3.490 2.531 1.00 0.00 H new ATOM 451 N ARG A 32 -7.269 -4.509 0.396 1.00 0.00 N ATOM 452 CA ARG A 32 -7.368 -4.741 -1.052 1.00 0.00 C ATOM 453 C ARG A 32 -6.577 -3.743 -1.901 1.00 0.00 C ATOM 454 O ARG A 32 -6.744 -3.620 -3.113 1.00 0.00 O ATOM 455 CB ARG A 32 -8.826 -4.843 -1.504 1.00 0.00 C ATOM 456 CG ARG A 32 -9.443 -6.182 -1.096 1.00 0.00 C ATOM 457 CD ARG A 32 -10.921 -6.067 -0.719 1.00 0.00 C ATOM 458 NE ARG A 32 -11.064 -5.147 0.419 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.814 -4.037 0.451 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.844 -3.870 -0.389 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.705 -3.196 1.488 1.00 0.00 N ATOM 0 H ARG A 32 -6.890 -5.316 0.892 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.890 -5.705 -1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.402 -4.027 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.882 -4.729 -2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.337 -6.890 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.888 -6.589 -0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.498 -5.703 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.319 -7.048 -0.460 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.542 -5.376 1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.070 -4.595 -1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.402 -3.017 -0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.054 -3.403 2.246 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.272 -2.349 1.520 1.00 0.00 H new ATOM 475 N THR A 33 -5.533 -3.227 -1.258 1.00 0.00 N ATOM 476 CA THR A 33 -4.605 -2.240 -1.828 1.00 0.00 C ATOM 477 C THR A 33 -3.177 -2.585 -1.403 1.00 0.00 C ATOM 478 O THR A 33 -2.965 -3.491 -0.597 1.00 0.00 O ATOM 479 CB THR A 33 -4.942 -0.841 -1.310 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.859 -0.848 0.117 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.313 -0.336 -1.767 1.00 0.00 C ATOM 0 H THR A 33 -5.298 -3.487 -0.300 1.00 0.00 H new ATOM 0 HA THR A 33 -4.694 -2.259 -2.914 1.00 0.00 H new ATOM 0 HB THR A 33 -4.216 -0.147 -1.735 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.711 0.065 0.441 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.486 0.661 -1.363 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.342 -0.297 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.088 -1.013 -1.408 1.00 0.00 H new ATOM 489 N CYS A 34 -2.267 -2.138 -2.265 1.00 0.00 N ATOM 490 CA CYS A 34 -0.817 -2.315 -2.101 1.00 0.00 C ATOM 491 C CYS A 34 -0.259 -1.675 -0.829 1.00 0.00 C ATOM 492 O CYS A 34 -0.313 -0.456 -0.669 1.00 0.00 O ATOM 493 CB CYS A 34 -0.047 -1.751 -3.297 1.00 0.00 C ATOM 494 SG CYS A 34 -0.241 -2.684 -4.860 1.00 0.00 S ATOM 0 H CYS A 34 -2.516 -1.632 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.676 -3.393 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.369 -0.723 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.012 -1.716 -3.043 1.00 0.00 H new ATOM 500 N GLY A 35 -0.296 -2.550 0.172 1.00 0.00 N ATOM 501 CA GLY A 35 0.167 -2.311 1.547 1.00 0.00 C ATOM 502 C GLY A 35 1.617 -2.780 1.687 1.00 0.00 C ATOM 503 O GLY A 35 2.107 -3.456 0.784 1.00 0.00 O ATOM 0 H GLY A 35 -0.666 -3.492 0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.092 -1.251 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.469 -2.844 2.254 1.00 0.00 H new ATOM 507 N PRO A 36 2.250 -2.647 2.850 1.00 0.00 N ATOM 508 CA PRO A 36 3.639 -3.093 3.023 1.00 0.00 C ATOM 509 C PRO A 36 3.794 -4.588 2.740 1.00 0.00 C ATOM 510 O PRO A 36 2.854 -5.353 2.949 1.00 0.00 O ATOM 511 CB PRO A 36 4.035 -2.655 4.434 1.00 0.00 C ATOM 512 CG PRO A 36 2.710 -2.536 5.190 1.00 0.00 C ATOM 513 CD PRO A 36 1.667 -2.197 4.123 1.00 0.00 C ATOM 0 HA PRO A 36 4.320 -2.642 2.302 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.695 -3.384 4.904 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.569 -1.705 4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.463 -3.467 5.700 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.760 -1.759 5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.722 -2.702 4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.458 -1.127 4.103 1.00 0.00 H new ATOM 521 N TYR A 37 5.043 -5.036 2.645 1.00 0.00 N ATOM 522 CA TYR A 37 5.313 -6.450 2.344 1.00 0.00 C ATOM 523 C TYR A 37 4.957 -7.550 3.345 1.00 0.00 C ATOM 524 O TYR A 37 4.150 -8.411 3.000 1.00 0.00 O ATOM 525 CB TYR A 37 6.796 -6.596 2.000 1.00 0.00 C ATOM 526 CG TYR A 37 7.129 -7.649 0.941 1.00 0.00 C ATOM 527 CD1 TYR A 37 6.216 -8.625 0.558 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.192 -7.348 0.097 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.277 -9.183 -0.714 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.270 -7.908 -1.172 1.00 0.00 C ATOM 531 CZ TYR A 37 7.281 -8.792 -1.590 1.00 0.00 C ATOM 532 OH TYR A 37 7.082 -9.068 -2.907 1.00 0.00 O ATOM 0 H TYR A 37 5.874 -4.458 2.768 1.00 0.00 H new ATOM 0 HA TYR A 37 4.607 -6.637 1.535 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.167 -5.631 1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.340 -6.840 2.913 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.456 -8.951 1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.965 -6.672 0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.547 -9.918 -1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.091 -7.659 -1.828 1.00 0.00 H new ATOM 0 HH TYR A 37 7.178 -8.246 -3.432 1.00 0.00 H new