USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 150:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.2) USER MOD Single : A 25 SER OG : rot -65:sc= 1.18 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 63:sc= 1.05 USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00583) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N ILE A 4 3.920 1.228 6.821 1.00 1.00 N ATOM 41 CA ILE A 4 3.835 0.171 5.823 1.00 1.00 C ATOM 42 C ILE A 4 4.563 0.756 4.617 1.00 1.00 C ATOM 43 O ILE A 4 4.259 1.890 4.219 1.00 1.00 O ATOM 44 CB ILE A 4 2.369 -0.211 5.498 1.00 1.00 C ATOM 45 CG1 ILE A 4 1.587 -0.767 6.711 1.00 1.00 C ATOM 46 CG2 ILE A 4 2.293 -1.215 4.331 1.00 1.00 C ATOM 47 CD1 ILE A 4 2.083 -2.122 7.240 1.00 1.00 C ATOM 0 HA ILE A 4 4.280 -0.764 6.164 1.00 1.00 H new ATOM 0 HB ILE A 4 1.890 0.724 5.208 1.00 1.00 H new ATOM 0 HG12 ILE A 4 1.636 -0.038 7.520 1.00 1.00 H new ATOM 0 HG13 ILE A 4 0.538 -0.865 6.433 1.00 1.00 H new ATOM 0 HG21 ILE A 4 1.250 -1.461 4.130 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.740 -0.772 3.441 1.00 1.00 H new ATOM 0 HG23 ILE A 4 2.835 -2.123 4.596 1.00 1.00 H new ATOM 0 HD11 ILE A 4 1.472 -2.427 8.089 1.00 1.00 H new ATOM 0 HD12 ILE A 4 2.007 -2.870 6.451 1.00 1.00 H new ATOM 0 HD13 ILE A 4 3.123 -2.031 7.555 1.00 1.00 H new ATOM 59 N ARG A 5 5.515 0.024 4.038 1.00 1.00 N ATOM 60 CA ARG A 5 6.210 0.433 2.818 1.00 1.00 C ATOM 61 C ARG A 5 5.971 -0.587 1.711 1.00 1.00 C ATOM 62 O ARG A 5 5.409 -1.649 1.982 1.00 1.00 O ATOM 63 CB ARG A 5 7.697 0.728 3.097 1.00 1.00 C ATOM 64 CG ARG A 5 7.903 1.875 4.109 1.00 1.00 C ATOM 65 CD ARG A 5 9.260 2.554 3.880 1.00 1.00 C ATOM 66 NE ARG A 5 9.814 3.214 5.073 1.00 1.00 N ATOM 67 CZ ARG A 5 9.591 4.455 5.520 1.00 1.00 C ATOM 68 NH1 ARG A 5 8.521 5.144 5.145 1.00 1.00 N ATOM 69 NH2 ARG A 5 10.455 5.024 6.351 1.00 1.00 N ATOM 0 H ARG A 5 5.827 -0.875 4.405 1.00 1.00 H new ATOM 0 HA ARG A 5 5.796 1.375 2.459 1.00 1.00 H new ATOM 0 HB2 ARG A 5 8.176 -0.175 3.476 1.00 1.00 H new ATOM 0 HB3 ARG A 5 8.193 0.983 2.161 1.00 1.00 H new ATOM 0 HG2 ARG A 5 7.101 2.607 4.007 1.00 1.00 H new ATOM 0 HG3 ARG A 5 7.851 1.485 5.126 1.00 1.00 H new ATOM 0 HD2 ARG A 5 9.972 1.808 3.528 1.00 1.00 H new ATOM 0 HD3 ARG A 5 9.154 3.293 3.086 1.00 1.00 H new ATOM 0 HE ARG A 5 10.453 2.650 5.634 1.00 1.00 H new ATOM 0 HH11 ARG A 5 7.847 4.729 4.502 1.00 1.00 H new ATOM 0 HH12 ARG A 5 8.373 6.089 5.500 1.00 1.00 H new ATOM 0 HH21 ARG A 5 11.288 4.515 6.648 1.00 1.00 H new ATOM 0 HH22 ARG A 5 10.286 5.970 6.693 1.00 1.00 H new ATOM 83 N CYS A 6 6.361 -0.258 0.477 1.00 1.00 N ATOM 84 CA CYS A 6 6.075 -1.051 -0.714 1.00 1.00 C ATOM 85 C CYS A 6 7.242 -1.040 -1.692 1.00 1.00 C ATOM 86 O CYS A 6 7.785 0.026 -1.970 1.00 1.00 O ATOM 87 CB CYS A 6 4.827 -0.481 -1.412 1.00 1.00 C ATOM 88 SG CYS A 6 4.651 1.336 -1.446 1.00 1.00 S ATOM 0 H CYS A 6 6.896 0.587 0.277 1.00 1.00 H new ATOM 0 HA CYS A 6 5.905 -2.081 -0.401 1.00 1.00 H new ATOM 0 HB2 CYS A 6 4.821 -0.841 -2.441 1.00 1.00 H new ATOM 0 HB3 CYS A 6 3.946 -0.897 -0.923 1.00 1.00 H new ATOM 93 N THR A 7 7.588 -2.179 -2.299 1.00 1.00 N ATOM 94 CA THR A 7 8.597 -2.230 -3.362 1.00 1.00 C ATOM 95 C THR A 7 8.172 -1.332 -4.531 1.00 1.00 C ATOM 96 O THR A 7 9.000 -0.644 -5.129 1.00 1.00 O ATOM 97 CB THR A 7 8.815 -3.684 -3.818 1.00 1.00 C ATOM 98 OG1 THR A 7 8.955 -4.501 -2.675 1.00 1.00 O ATOM 99 CG2 THR A 7 10.069 -3.856 -4.679 1.00 1.00 C ATOM 0 H THR A 7 7.180 -3.086 -2.070 1.00 1.00 H new ATOM 0 HA THR A 7 9.546 -1.856 -2.978 1.00 1.00 H new ATOM 0 HB THR A 7 7.952 -3.966 -4.422 1.00 1.00 H new ATOM 0 HG1 THR A 7 9.093 -5.431 -2.952 1.00 1.00 H new ATOM 0 HG21 THR A 7 10.170 -4.902 -4.970 1.00 1.00 H new ATOM 0 HG22 THR A 7 9.985 -3.237 -5.572 1.00 1.00 H new ATOM 0 HG23 THR A 7 10.947 -3.552 -4.108 1.00 1.00 H new ATOM 107 N GLY A 8 6.875 -1.298 -4.830 1.00 1.00 N ATOM 108 CA GLY A 8 6.245 -0.428 -5.799 1.00 1.00 C ATOM 109 C GLY A 8 4.737 -0.569 -5.649 1.00 1.00 C ATOM 110 O GLY A 8 4.263 -1.357 -4.826 1.00 1.00 O ATOM 0 H GLY A 8 6.205 -1.915 -4.372 1.00 1.00 H new ATOM 0 HA2 GLY A 8 6.549 0.606 -5.637 1.00 1.00 H new ATOM 0 HA3 GLY A 8 6.554 -0.696 -6.809 1.00 1.00 H new ATOM 114 N THR A 9 3.997 0.181 -6.456 1.00 1.00 N ATOM 115 CA THR A 9 2.544 0.225 -6.507 1.00 1.00 C ATOM 116 C THR A 9 1.919 -1.172 -6.403 1.00 1.00 C ATOM 117 O THR A 9 1.142 -1.421 -5.484 1.00 1.00 O ATOM 118 CB THR A 9 2.125 0.961 -7.793 1.00 1.00 C ATOM 119 OG1 THR A 9 2.856 2.167 -7.935 1.00 1.00 O ATOM 120 CG2 THR A 9 0.642 1.313 -7.757 1.00 1.00 C ATOM 0 H THR A 9 4.423 0.813 -7.133 1.00 1.00 H new ATOM 0 HA THR A 9 2.167 0.772 -5.643 1.00 1.00 H new ATOM 0 HB THR A 9 2.329 0.294 -8.631 1.00 1.00 H new ATOM 0 HG1 THR A 9 2.580 2.622 -8.758 1.00 1.00 H new ATOM 0 HG21 THR A 9 0.369 1.832 -8.676 1.00 1.00 H new ATOM 0 HG22 THR A 9 0.053 0.400 -7.668 1.00 1.00 H new ATOM 0 HG23 THR A 9 0.442 1.959 -6.902 1.00 1.00 H new ATOM 128 N LYS A 10 2.263 -2.098 -7.307 1.00 1.00 N ATOM 129 CA LYS A 10 1.602 -3.407 -7.339 1.00 1.00 C ATOM 130 C LYS A 10 1.949 -4.272 -6.133 1.00 1.00 C ATOM 131 O LYS A 10 1.184 -5.179 -5.807 1.00 1.00 O ATOM 132 CB LYS A 10 1.935 -4.158 -8.634 1.00 1.00 C ATOM 133 CG LYS A 10 1.285 -3.475 -9.843 1.00 1.00 C ATOM 134 CD LYS A 10 1.638 -4.148 -11.169 1.00 1.00 C ATOM 135 CE LYS A 10 1.082 -5.570 -11.281 1.00 1.00 C ATOM 136 NZ LYS A 10 1.536 -6.203 -12.531 1.00 1.00 N ATOM 0 H LYS A 10 2.985 -1.968 -8.016 1.00 1.00 H new ATOM 0 HA LYS A 10 0.531 -3.210 -7.301 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.016 -4.196 -8.770 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.586 -5.188 -8.562 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.202 -3.478 -9.717 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.599 -2.432 -9.876 1.00 1.00 H new ATOM 0 HD2 LYS A 10 1.251 -3.546 -11.991 1.00 1.00 H new ATOM 0 HD3 LYS A 10 2.722 -4.177 -11.279 1.00 1.00 H new ATOM 0 HE2 LYS A 10 1.408 -6.163 -10.427 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.007 -5.544 -11.254 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 1.150 -7.167 -12.592 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 1.204 -5.645 -13.343 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 2.575 -6.245 -12.542 1.00 1.00 H new ATOM 150 N ASP A 11 3.078 -4.013 -5.472 1.00 1.00 N ATOM 151 CA ASP A 11 3.426 -4.729 -4.252 1.00 1.00 C ATOM 152 C ASP A 11 2.568 -4.237 -3.093 1.00 1.00 C ATOM 153 O ASP A 11 2.123 -5.044 -2.288 1.00 1.00 O ATOM 154 CB ASP A 11 4.910 -4.570 -3.920 1.00 1.00 C ATOM 155 CG ASP A 11 5.331 -5.669 -2.948 1.00 1.00 C ATOM 156 OD1 ASP A 11 5.623 -6.786 -3.430 1.00 1.00 O ATOM 157 OD2 ASP A 11 5.430 -5.421 -1.726 1.00 1.00 O ATOM 0 H ASP A 11 3.762 -3.315 -5.762 1.00 1.00 H new ATOM 0 HA ASP A 11 3.231 -5.789 -4.414 1.00 1.00 H new ATOM 0 HB2 ASP A 11 5.506 -4.626 -4.831 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.093 -3.590 -3.480 1.00 1.00 H new ATOM 162 N CYS A 12 2.279 -2.930 -3.047 1.00 1.00 N ATOM 163 CA CYS A 12 1.501 -2.288 -1.987 1.00 1.00 C ATOM 164 C CYS A 12 0.096 -2.869 -1.847 1.00 1.00 C ATOM 165 O CYS A 12 -0.472 -2.879 -0.750 1.00 1.00 O ATOM 166 CB CYS A 12 1.386 -0.793 -2.293 1.00 1.00 C ATOM 167 SG CYS A 12 0.669 0.219 -0.977 1.00 1.00 S ATOM 0 H CYS A 12 2.589 -2.276 -3.766 1.00 1.00 H new ATOM 0 HA CYS A 12 2.024 -2.466 -1.047 1.00 1.00 H new ATOM 0 HB2 CYS A 12 2.380 -0.409 -2.521 1.00 1.00 H new ATOM 0 HB3 CYS A 12 0.782 -0.669 -3.192 1.00 1.00 H new ATOM 172 N TYR A 13 -0.458 -3.378 -2.948 1.00 1.00 N ATOM 173 CA TYR A 13 -1.752 -4.035 -2.945 1.00 1.00 C ATOM 174 C TYR A 13 -1.770 -5.192 -1.941 1.00 1.00 C ATOM 175 O TYR A 13 -2.817 -5.454 -1.354 1.00 1.00 O ATOM 176 CB TYR A 13 -2.082 -4.552 -4.351 1.00 1.00 C ATOM 177 CG TYR A 13 -2.071 -3.559 -5.507 1.00 1.00 C ATOM 178 CD1 TYR A 13 -2.171 -2.163 -5.313 1.00 1.00 C ATOM 179 CD2 TYR A 13 -2.012 -4.068 -6.818 1.00 1.00 C ATOM 180 CE1 TYR A 13 -2.224 -1.292 -6.415 1.00 1.00 C ATOM 181 CE2 TYR A 13 -2.089 -3.206 -7.925 1.00 1.00 C ATOM 182 CZ TYR A 13 -2.212 -1.814 -7.726 1.00 1.00 C ATOM 183 OH TYR A 13 -2.351 -0.985 -8.797 1.00 1.00 O ATOM 0 H TYR A 13 -0.015 -3.343 -3.866 1.00 1.00 H new ATOM 0 HA TYR A 13 -2.507 -3.308 -2.646 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -1.374 -5.346 -4.588 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -3.071 -5.008 -4.314 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -2.207 -1.762 -4.311 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -1.907 -5.131 -6.975 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -2.274 -0.225 -6.259 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -2.054 -3.608 -8.927 1.00 1.00 H new ATOM 0 HH TYR A 13 -2.319 -1.510 -9.624 1.00 1.00 H new ATOM 193 N ILE A 14 -0.631 -5.856 -1.711 1.00 1.00 N ATOM 194 CA ILE A 14 -0.520 -6.988 -0.805 1.00 1.00 C ATOM 195 C ILE A 14 -0.835 -6.534 0.632 1.00 1.00 C ATOM 196 O ILE A 14 -1.891 -6.941 1.134 1.00 1.00 O ATOM 197 CB ILE A 14 0.824 -7.745 -0.972 1.00 1.00 C ATOM 198 CG1 ILE A 14 1.079 -8.171 -2.437 1.00 1.00 C ATOM 199 CG2 ILE A 14 0.805 -8.990 -0.070 1.00 1.00 C ATOM 200 CD1 ILE A 14 2.507 -8.663 -2.700 1.00 1.00 C ATOM 0 H ILE A 14 0.251 -5.611 -2.161 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.269 -7.737 -1.064 1.00 1.00 H new ATOM 0 HB ILE A 14 1.631 -7.070 -0.686 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.378 -8.962 -2.703 1.00 1.00 H new ATOM 0 HG13 ILE A 14 0.870 -7.326 -3.093 1.00 1.00 H new ATOM 0 HG21 ILE A 14 1.745 -9.532 -0.178 1.00 1.00 H new ATOM 0 HG22 ILE A 14 0.679 -8.685 0.969 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -0.022 -9.637 -0.361 1.00 1.00 H new ATOM 0 HD11 ILE A 14 2.608 -8.943 -3.748 1.00 1.00 H new ATOM 0 HD12 ILE A 14 3.215 -7.867 -2.467 1.00 1.00 H new ATOM 0 HD13 ILE A 14 2.715 -9.529 -2.071 1.00 1.00 H new ATOM 212 N PRO A 15 -0.015 -5.714 1.327 1.00 1.00 N ATOM 213 CA PRO A 15 -0.315 -5.330 2.700 1.00 1.00 C ATOM 214 C PRO A 15 -1.590 -4.493 2.789 1.00 1.00 C ATOM 215 O PRO A 15 -2.238 -4.528 3.833 1.00 1.00 O ATOM 216 CB PRO A 15 0.909 -4.571 3.216 1.00 1.00 C ATOM 217 CG PRO A 15 1.513 -3.988 1.943 1.00 1.00 C ATOM 218 CD PRO A 15 1.243 -5.094 0.925 1.00 1.00 C ATOM 0 HA PRO A 15 -0.508 -6.209 3.316 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.631 -3.791 3.925 1.00 1.00 H new ATOM 0 HB3 PRO A 15 1.608 -5.233 3.728 1.00 1.00 H new ATOM 0 HG2 PRO A 15 1.038 -3.049 1.660 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.579 -3.786 2.053 1.00 1.00 H new ATOM 0 HD2 PRO A 15 1.172 -4.687 -0.084 1.00 1.00 H new ATOM 0 HD3 PRO A 15 2.053 -5.824 0.918 1.00 1.00 H new ATOM 226 N CYS A 16 -1.984 -3.770 1.730 1.00 1.00 N ATOM 227 CA CYS A 16 -3.267 -3.084 1.729 1.00 1.00 C ATOM 228 C CYS A 16 -4.384 -4.117 1.878 1.00 1.00 C ATOM 229 O CYS A 16 -5.128 -4.087 2.856 1.00 1.00 O ATOM 230 CB CYS A 16 -3.467 -2.224 0.477 1.00 1.00 C ATOM 231 SG CYS A 16 -4.836 -1.062 0.699 1.00 1.00 S ATOM 0 H CYS A 16 -1.435 -3.651 0.878 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.291 -2.396 2.574 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.551 -1.675 0.259 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.666 -2.866 -0.381 1.00 1.00 H new ATOM 236 N ARG A 17 -4.479 -5.074 0.952 1.00 1.00 N ATOM 237 CA ARG A 17 -5.504 -6.107 0.999 1.00 1.00 C ATOM 238 C ARG A 17 -5.312 -7.049 2.193 1.00 1.00 C ATOM 239 O ARG A 17 -6.286 -7.661 2.616 1.00 1.00 O ATOM 240 CB ARG A 17 -5.568 -6.810 -0.368 1.00 1.00 C ATOM 241 CG ARG A 17 -6.723 -7.820 -0.503 1.00 1.00 C ATOM 242 CD ARG A 17 -7.376 -7.786 -1.893 1.00 1.00 C ATOM 243 NE ARG A 17 -6.421 -8.090 -2.971 1.00 1.00 N ATOM 244 CZ ARG A 17 -6.643 -7.990 -4.286 1.00 1.00 C ATOM 245 NH1 ARG A 17 -7.818 -7.624 -4.785 1.00 1.00 N ATOM 246 NH2 ARG A 17 -5.676 -8.245 -5.153 1.00 1.00 N ATOM 0 H ARG A 17 -3.848 -5.151 0.154 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.481 -5.658 1.175 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.667 -6.055 -1.148 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.625 -7.328 -0.543 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -6.348 -8.824 -0.306 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.477 -7.607 0.254 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -8.195 -8.505 -1.924 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -7.810 -6.801 -2.063 1.00 1.00 H new ATOM 0 HE ARG A 17 -5.495 -8.410 -2.686 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -8.593 -7.407 -4.158 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -7.946 -7.560 -5.795 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -4.752 -8.520 -4.820 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -5.855 -8.166 -6.154 1.00 1.00 H new ATOM 260 N TYR A 18 -4.115 -7.151 2.786 1.00 1.00 N ATOM 261 CA TYR A 18 -3.952 -7.926 4.015 1.00 1.00 C ATOM 262 C TYR A 18 -4.441 -7.158 5.253 1.00 1.00 C ATOM 263 O TYR A 18 -5.048 -7.767 6.135 1.00 1.00 O ATOM 264 CB TYR A 18 -2.505 -8.412 4.202 1.00 1.00 C ATOM 265 CG TYR A 18 -2.423 -9.898 4.508 1.00 1.00 C ATOM 266 CD1 TYR A 18 -2.561 -10.377 5.826 1.00 1.00 C ATOM 267 CD2 TYR A 18 -2.242 -10.814 3.455 1.00 1.00 C ATOM 268 CE1 TYR A 18 -2.476 -11.759 6.092 1.00 1.00 C ATOM 269 CE2 TYR A 18 -2.172 -12.194 3.710 1.00 1.00 C ATOM 270 CZ TYR A 18 -2.282 -12.677 5.033 1.00 1.00 C ATOM 271 OH TYR A 18 -2.156 -14.015 5.260 1.00 1.00 O ATOM 0 H TYR A 18 -3.261 -6.714 2.439 1.00 1.00 H new ATOM 0 HA TYR A 18 -4.584 -8.808 3.908 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -1.934 -8.199 3.298 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -2.039 -7.852 5.013 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -2.733 -9.683 6.635 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -2.156 -10.453 2.441 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -2.559 -12.118 7.107 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -2.034 -12.887 2.893 1.00 1.00 H new ATOM 0 HH TYR A 18 -2.031 -14.481 4.407 1.00 1.00 H new ATOM 281 N ILE A 19 -4.129 -5.863 5.377 1.00 1.00 N ATOM 282 CA ILE A 19 -4.451 -5.051 6.556 1.00 1.00 C ATOM 283 C ILE A 19 -5.813 -4.383 6.349 1.00 1.00 C ATOM 284 O ILE A 19 -6.809 -4.788 6.944 1.00 1.00 O ATOM 285 CB ILE A 19 -3.310 -4.052 6.869 1.00 1.00 C ATOM 286 CG1 ILE A 19 -1.988 -4.797 7.162 1.00 1.00 C ATOM 287 CG2 ILE A 19 -3.673 -3.149 8.068 1.00 1.00 C ATOM 288 CD1 ILE A 19 -0.749 -3.911 7.016 1.00 1.00 C ATOM 0 H ILE A 19 -3.638 -5.342 4.650 1.00 1.00 H new ATOM 0 HA ILE A 19 -4.531 -5.684 7.439 1.00 1.00 H new ATOM 0 HB ILE A 19 -3.175 -3.426 5.987 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -2.022 -5.198 8.175 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -1.900 -5.647 6.485 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -2.853 -2.458 8.264 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -4.576 -2.584 7.838 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -3.846 -3.767 8.949 1.00 1.00 H new ATOM 0 HD11 ILE A 19 0.144 -4.496 7.236 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -0.692 -3.530 5.996 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -0.816 -3.075 7.712 1.00 1.00 H new ATOM 300 N THR A 20 -5.852 -3.351 5.508 1.00 1.00 N ATOM 301 CA THR A 20 -7.044 -2.591 5.176 1.00 1.00 C ATOM 302 C THR A 20 -8.134 -3.500 4.584 1.00 1.00 C ATOM 303 O THR A 20 -9.323 -3.232 4.796 1.00 1.00 O ATOM 304 CB THR A 20 -6.607 -1.432 4.252 1.00 1.00 C ATOM 305 OG1 THR A 20 -6.000 -0.413 5.027 1.00 1.00 O ATOM 306 CG2 THR A 20 -7.729 -0.807 3.424 1.00 1.00 C ATOM 0 H THR A 20 -5.020 -3.013 5.024 1.00 1.00 H new ATOM 0 HA THR A 20 -7.509 -2.162 6.064 1.00 1.00 H new ATOM 0 HB THR A 20 -5.912 -1.878 3.540 1.00 1.00 H new ATOM 0 HG1 THR A 20 -5.333 0.057 4.484 1.00 1.00 H new ATOM 0 HG21 THR A 20 -7.323 -0.004 2.809 1.00 1.00 H new ATOM 0 HG22 THR A 20 -8.174 -1.567 2.782 1.00 1.00 H new ATOM 0 HG23 THR A 20 -8.492 -0.404 4.090 1.00 1.00 H new ATOM 314 N GLY A 21 -7.776 -4.577 3.876 1.00 1.00 N ATOM 315 CA GLY A 21 -8.710 -5.492 3.227 1.00 1.00 C ATOM 316 C GLY A 21 -9.165 -4.927 1.893 1.00 1.00 C ATOM 317 O GLY A 21 -9.082 -5.594 0.858 1.00 1.00 O ATOM 0 H GLY A 21 -6.800 -4.840 3.737 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -8.234 -6.461 3.075 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -9.573 -5.659 3.872 1.00 1.00 H new ATOM 321 N CYS A 22 -9.647 -3.688 1.920 1.00 1.00 N ATOM 322 CA CYS A 22 -9.986 -2.940 0.730 1.00 1.00 C ATOM 323 C CYS A 22 -8.742 -2.727 -0.146 1.00 1.00 C ATOM 324 O CYS A 22 -7.615 -2.747 0.350 1.00 1.00 O ATOM 325 CB CYS A 22 -10.593 -1.615 1.146 1.00 1.00 C ATOM 326 SG CYS A 22 -12.174 -1.724 2.027 1.00 1.00 S ATOM 0 H CYS A 22 -9.813 -3.174 2.786 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.710 -3.498 0.137 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -9.878 -1.091 1.781 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -10.735 -1.004 0.254 1.00 1.00 H new ATOM 0 HG CYS A 22 -12.586 -0.528 2.329 1.00 1.00 H new ATOM 331 N PHE A 23 -8.957 -2.486 -1.439 1.00 1.00 N ATOM 332 CA PHE A 23 -7.890 -2.421 -2.432 1.00 1.00 C ATOM 333 C PHE A 23 -7.268 -1.043 -2.695 1.00 1.00 C ATOM 334 O PHE A 23 -6.043 -0.941 -2.772 1.00 1.00 O ATOM 335 CB PHE A 23 -8.447 -2.991 -3.742 1.00 1.00 C ATOM 336 CG PHE A 23 -7.390 -3.188 -4.808 1.00 1.00 C ATOM 337 CD1 PHE A 23 -6.615 -4.361 -4.801 1.00 1.00 C ATOM 338 CD2 PHE A 23 -7.156 -2.194 -5.777 1.00 1.00 C ATOM 339 CE1 PHE A 23 -5.629 -4.557 -5.780 1.00 1.00 C ATOM 340 CE2 PHE A 23 -6.153 -2.382 -6.742 1.00 1.00 C ATOM 341 CZ PHE A 23 -5.405 -3.571 -6.755 1.00 1.00 C ATOM 0 H PHE A 23 -9.887 -2.329 -1.828 1.00 1.00 H new ATOM 0 HA PHE A 23 -7.063 -2.999 -2.018 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -8.929 -3.947 -3.538 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -9.217 -2.320 -4.123 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -6.779 -5.112 -4.042 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -7.746 -1.289 -5.778 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -5.043 -5.464 -5.784 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -5.957 -1.613 -7.474 1.00 1.00 H new ATOM 0 HZ PHE A 23 -4.656 -3.727 -7.517 1.00 1.00 H new ATOM 351 N ASN A 24 -8.086 0.000 -2.893 1.00 1.00 N ATOM 352 CA ASN A 24 -7.654 1.339 -3.322 1.00 1.00 C ATOM 353 C ASN A 24 -6.471 1.903 -2.515 1.00 1.00 C ATOM 354 O ASN A 24 -6.659 2.418 -1.410 1.00 1.00 O ATOM 355 CB ASN A 24 -8.835 2.328 -3.368 1.00 1.00 C ATOM 356 CG ASN A 24 -8.432 3.681 -3.952 1.00 1.00 C ATOM 357 OD1 ASN A 24 -7.409 3.804 -4.625 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.204 4.726 -3.712 1.00 1.00 N ATOM 0 H ASN A 24 -9.095 -0.066 -2.756 1.00 1.00 H new ATOM 0 HA ASN A 24 -7.278 1.213 -4.337 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.641 1.902 -3.966 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.226 2.471 -2.361 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -8.953 5.642 -4.085 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.051 4.617 -3.153 1.00 1.00 H new ATOM 365 N SER A 25 -5.261 1.834 -3.081 1.00 1.00 N ATOM 366 CA SER A 25 -4.018 2.217 -2.418 1.00 1.00 C ATOM 367 C SER A 25 -3.031 2.927 -3.341 1.00 1.00 C ATOM 368 O SER A 25 -3.225 2.983 -4.562 1.00 1.00 O ATOM 369 CB SER A 25 -3.389 0.980 -1.765 1.00 1.00 C ATOM 370 OG SER A 25 -3.451 -0.165 -2.598 1.00 1.00 O ATOM 0 H SER A 25 -5.120 1.502 -4.035 1.00 1.00 H new ATOM 0 HA SER A 25 -4.267 2.949 -1.650 1.00 1.00 H new ATOM 0 HB2 SER A 25 -2.348 1.192 -1.521 1.00 1.00 H new ATOM 0 HB3 SER A 25 -3.900 0.770 -0.825 1.00 1.00 H new ATOM 0 HG SER A 25 -4.387 -0.426 -2.726 1.00 1.00 H new ATOM 376 N ARG A 26 -1.986 3.505 -2.746 1.00 1.00 N ATOM 377 CA ARG A 26 -0.986 4.329 -3.414 1.00 1.00 C ATOM 378 C ARG A 26 0.324 4.239 -2.628 1.00 1.00 C ATOM 379 O ARG A 26 0.280 4.092 -1.405 1.00 1.00 O ATOM 380 CB ARG A 26 -1.535 5.779 -3.439 1.00 1.00 C ATOM 381 CG ARG A 26 -1.382 6.510 -4.780 1.00 1.00 C ATOM 382 CD ARG A 26 0.022 7.082 -4.936 1.00 1.00 C ATOM 383 NE ARG A 26 0.221 7.698 -6.252 1.00 1.00 N ATOM 384 CZ ARG A 26 1.285 8.430 -6.597 1.00 1.00 C ATOM 385 NH1 ARG A 26 2.318 8.577 -5.770 1.00 1.00 N ATOM 386 NH2 ARG A 26 1.330 9.035 -7.774 1.00 1.00 N ATOM 0 H ARG A 26 -1.809 3.406 -1.746 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.790 3.997 -4.434 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.592 5.755 -3.174 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.026 6.357 -2.668 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -1.591 5.822 -5.599 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.115 7.314 -4.845 1.00 1.00 H new ATOM 0 HD2 ARG A 26 0.200 7.824 -4.158 1.00 1.00 H new ATOM 0 HD3 ARG A 26 0.755 6.288 -4.793 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.505 7.558 -6.955 1.00 1.00 H new ATOM 0 HH11 ARG A 26 2.307 8.127 -4.855 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.121 9.140 -6.052 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.549 8.944 -8.424 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.145 9.592 -8.030 1.00 1.00 H new ATOM 400 N CYS A 27 1.471 4.311 -3.309 1.00 1.00 N ATOM 401 CA CYS A 27 2.786 4.403 -2.677 1.00 1.00 C ATOM 402 C CYS A 27 3.200 5.877 -2.736 1.00 1.00 C ATOM 403 O CYS A 27 3.032 6.517 -3.783 1.00 1.00 O ATOM 404 CB CYS A 27 3.837 3.544 -3.399 1.00 1.00 C ATOM 405 SG CYS A 27 3.684 1.751 -3.187 1.00 1.00 S ATOM 0 H CYS A 27 1.511 4.307 -4.328 1.00 1.00 H new ATOM 0 HA CYS A 27 2.727 4.033 -1.654 1.00 1.00 H new ATOM 0 HB2 CYS A 27 3.790 3.769 -4.465 1.00 1.00 H new ATOM 0 HB3 CYS A 27 4.825 3.847 -3.052 1.00 1.00 H new ATOM 410 N ILE A 28 3.710 6.431 -1.641 1.00 1.00 N ATOM 411 CA ILE A 28 4.283 7.771 -1.585 1.00 1.00 C ATOM 412 C ILE A 28 5.503 7.685 -0.662 1.00 1.00 C ATOM 413 O ILE A 28 5.391 7.135 0.429 1.00 1.00 O ATOM 414 CB ILE A 28 3.178 8.767 -1.162 1.00 1.00 C ATOM 415 CG1 ILE A 28 3.582 10.232 -1.408 1.00 1.00 C ATOM 416 CG2 ILE A 28 2.727 8.572 0.292 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.578 10.586 -2.902 1.00 1.00 C ATOM 0 H ILE A 28 3.737 5.947 -0.744 1.00 1.00 H new ATOM 0 HA ILE A 28 4.639 8.150 -2.543 1.00 1.00 H new ATOM 0 HB ILE A 28 2.326 8.542 -1.803 1.00 1.00 H new ATOM 0 HG12 ILE A 28 2.895 10.892 -0.877 1.00 1.00 H new ATOM 0 HG13 ILE A 28 4.576 10.408 -0.996 1.00 1.00 H new ATOM 0 HG21 ILE A 28 1.951 9.298 0.533 1.00 1.00 H new ATOM 0 HG22 ILE A 28 2.332 7.564 0.418 1.00 1.00 H new ATOM 0 HG23 ILE A 28 3.577 8.715 0.959 1.00 1.00 H new ATOM 0 HD11 ILE A 28 3.869 11.629 -3.030 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.284 9.945 -3.430 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.578 10.436 -3.309 1.00 1.00 H new ATOM 429 N ASN A 29 6.676 8.192 -1.052 1.00 1.00 N ATOM 430 CA ASN A 29 7.942 8.032 -0.319 1.00 1.00 C ATOM 431 C ASN A 29 8.129 6.570 0.114 1.00 1.00 C ATOM 432 O ASN A 29 8.311 6.274 1.299 1.00 1.00 O ATOM 433 CB ASN A 29 8.044 8.992 0.879 1.00 1.00 C ATOM 434 CG ASN A 29 8.109 10.454 0.477 1.00 1.00 C ATOM 435 OD1 ASN A 29 9.148 10.936 0.030 1.00 1.00 O ATOM 436 ND2 ASN A 29 7.023 11.186 0.633 1.00 1.00 N ATOM 0 H ASN A 29 6.778 8.739 -1.907 1.00 1.00 H new ATOM 0 HA ASN A 29 8.753 8.296 -0.998 1.00 1.00 H new ATOM 0 HB2 ASN A 29 7.184 8.840 1.531 1.00 1.00 H new ATOM 0 HB3 ASN A 29 8.932 8.743 1.460 1.00 1.00 H new ATOM 0 HD21 ASN A 29 7.034 12.174 0.381 1.00 1.00 H new ATOM 0 HD22 ASN A 29 6.173 10.764 1.006 1.00 1.00 H new ATOM 443 N LYS A 30 7.988 5.636 -0.833 1.00 1.00 N ATOM 444 CA LYS A 30 7.980 4.178 -0.671 1.00 1.00 C ATOM 445 C LYS A 30 6.931 3.666 0.338 1.00 1.00 C ATOM 446 O LYS A 30 6.876 2.471 0.609 1.00 1.00 O ATOM 447 CB LYS A 30 9.413 3.678 -0.363 1.00 1.00 C ATOM 448 CG LYS A 30 9.625 2.228 -0.818 1.00 1.00 C ATOM 449 CD LYS A 30 10.821 1.504 -0.191 1.00 1.00 C ATOM 450 CE LYS A 30 10.623 0.008 -0.475 1.00 1.00 C ATOM 451 NZ LYS A 30 11.660 -0.847 0.128 1.00 1.00 N ATOM 0 H LYS A 30 7.867 5.901 -1.810 1.00 1.00 H new ATOM 0 HA LYS A 30 7.660 3.745 -1.619 1.00 1.00 H new ATOM 0 HB2 LYS A 30 10.137 4.324 -0.860 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.601 3.753 0.708 1.00 1.00 H new ATOM 0 HG2 LYS A 30 8.722 1.660 -0.594 1.00 1.00 H new ATOM 0 HG3 LYS A 30 9.746 2.220 -1.901 1.00 1.00 H new ATOM 0 HD2 LYS A 30 11.758 1.860 -0.620 1.00 1.00 H new ATOM 0 HD3 LYS A 30 10.870 1.692 0.882 1.00 1.00 H new ATOM 0 HE2 LYS A 30 9.647 -0.299 -0.100 1.00 1.00 H new ATOM 0 HE3 LYS A 30 10.614 -0.151 -1.553 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 11.466 -1.843 -0.102 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 12.592 -0.580 -0.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 11.655 -0.723 1.161 1.00 1.00 H new ATOM 465 N SER A 31 6.080 4.516 0.897 1.00 1.00 N ATOM 466 CA SER A 31 5.146 4.197 1.963 1.00 1.00 C ATOM 467 C SER A 31 3.772 3.951 1.355 1.00 1.00 C ATOM 468 O SER A 31 3.314 4.750 0.538 1.00 1.00 O ATOM 469 CB SER A 31 5.132 5.344 2.979 1.00 1.00 C ATOM 470 OG SER A 31 6.469 5.682 3.316 1.00 1.00 O ATOM 0 H SER A 31 6.021 5.491 0.604 1.00 1.00 H new ATOM 0 HA SER A 31 5.447 3.292 2.490 1.00 1.00 H new ATOM 0 HB2 SER A 31 4.619 6.210 2.561 1.00 1.00 H new ATOM 0 HB3 SER A 31 4.582 5.048 3.873 1.00 1.00 H new ATOM 0 HG SER A 31 6.934 6.011 2.519 1.00 1.00 H new ATOM 476 N CYS A 32 3.129 2.846 1.727 1.00 1.00 N ATOM 477 CA CYS A 32 1.760 2.572 1.324 1.00 1.00 C ATOM 478 C CYS A 32 0.806 3.532 2.014 1.00 1.00 C ATOM 479 O CYS A 32 1.008 3.881 3.181 1.00 1.00 O ATOM 480 CB CYS A 32 1.342 1.166 1.755 1.00 1.00 C ATOM 481 SG CYS A 32 1.843 -0.156 0.643 1.00 1.00 S ATOM 0 H CYS A 32 3.544 2.122 2.313 1.00 1.00 H new ATOM 0 HA CYS A 32 1.716 2.678 0.240 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.759 0.967 2.742 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.257 1.142 1.857 1.00 1.00 H new ATOM 486 N LYS A 33 -0.260 3.891 1.308 1.00 1.00 N ATOM 487 CA LYS A 33 -1.390 4.663 1.789 1.00 1.00 C ATOM 488 C LYS A 33 -2.606 4.019 1.140 1.00 1.00 C ATOM 489 O LYS A 33 -2.672 3.976 -0.092 1.00 1.00 O ATOM 490 CB LYS A 33 -1.257 6.143 1.383 1.00 1.00 C ATOM 491 CG LYS A 33 -0.083 6.894 2.035 1.00 1.00 C ATOM 492 CD LYS A 33 -0.202 6.976 3.565 1.00 1.00 C ATOM 493 CE LYS A 33 0.786 7.968 4.194 1.00 1.00 C ATOM 494 NZ LYS A 33 0.412 9.377 3.948 1.00 1.00 N ATOM 0 H LYS A 33 -0.360 3.633 0.326 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.460 4.657 2.877 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -1.147 6.198 0.300 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.184 6.658 1.636 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.850 6.395 1.774 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -0.031 7.903 1.625 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -1.218 7.268 3.829 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -0.034 5.986 3.990 1.00 1.00 H new ATOM 0 HE2 LYS A 33 0.837 7.792 5.268 1.00 1.00 H new ATOM 0 HE3 LYS A 33 1.783 7.785 3.793 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 1.083 10.004 4.436 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 0.438 9.570 2.926 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -0.548 9.549 4.308 1.00 1.00 H new ATOM 508 N CYS A 34 -3.536 3.470 1.925 1.00 1.00 N ATOM 509 CA CYS A 34 -4.799 2.974 1.387 1.00 1.00 C ATOM 510 C CYS A 34 -5.845 4.049 1.632 1.00 1.00 C ATOM 511 O CYS A 34 -5.871 4.667 2.696 1.00 1.00 O ATOM 512 CB CYS A 34 -5.237 1.658 2.033 1.00 1.00 C ATOM 513 SG CYS A 34 -4.030 0.308 1.967 1.00 1.00 S ATOM 0 H CYS A 34 -3.436 3.359 2.934 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.677 2.765 0.324 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -5.481 1.851 3.078 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -6.154 1.324 1.548 1.00 1.00 H new ATOM 518 N TYR A 35 -6.706 4.284 0.649 1.00 1.00 N ATOM 519 CA TYR A 35 -7.855 5.171 0.781 1.00 1.00 C ATOM 520 C TYR A 35 -9.022 4.445 1.455 1.00 1.00 C ATOM 521 O TYR A 35 -9.945 5.091 1.961 1.00 1.00 O ATOM 522 CB TYR A 35 -8.295 5.611 -0.615 1.00 1.00 C ATOM 523 CG TYR A 35 -7.311 6.513 -1.331 1.00 1.00 C ATOM 524 CD1 TYR A 35 -7.400 7.903 -1.142 1.00 1.00 C ATOM 525 CD2 TYR A 35 -6.341 5.988 -2.207 1.00 1.00 C ATOM 526 CE1 TYR A 35 -6.529 8.762 -1.822 1.00 1.00 C ATOM 527 CE2 TYR A 35 -5.471 6.851 -2.902 1.00 1.00 C ATOM 528 CZ TYR A 35 -5.562 8.246 -2.708 1.00 1.00 C ATOM 529 OH TYR A 35 -4.744 9.096 -3.384 1.00 1.00 O ATOM 0 H TYR A 35 -6.624 3.858 -0.274 1.00 1.00 H new ATOM 0 HA TYR A 35 -7.572 6.030 1.390 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -8.464 4.724 -1.225 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -9.250 6.129 -0.534 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -8.142 8.309 -0.471 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -6.264 4.920 -2.346 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -6.598 9.828 -1.667 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -4.736 6.446 -3.582 1.00 1.00 H new ATOM 0 HH TYR A 35 -4.134 8.581 -3.952 1.00 1.00 H new