USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot -54:sc= 0.00241 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -104:sc= 1.8 USER MOD Single : A 17 GLN : amide:sc= 1.05 K(o=1.1,f=-0.086) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 2.34 (180deg=1.94) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.574 3.888 -0.557 1.00 0.00 N ATOM 43 CA CYS A 4 -4.817 3.618 0.855 1.00 0.00 C ATOM 44 C CYS A 4 -5.859 4.593 1.375 1.00 0.00 C ATOM 45 O CYS A 4 -5.875 5.777 1.014 1.00 0.00 O ATOM 46 CB CYS A 4 -3.564 3.770 1.731 1.00 0.00 C ATOM 47 SG CYS A 4 -1.983 3.326 0.994 1.00 0.00 S ATOM 0 HA CYS A 4 -5.148 2.582 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.504 4.808 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.702 3.162 2.625 1.00 0.00 H new ATOM 52 N VAL A 5 -6.650 4.125 2.329 1.00 0.00 N ATOM 53 CA VAL A 5 -7.628 4.930 3.036 1.00 0.00 C ATOM 54 C VAL A 5 -6.889 5.586 4.199 1.00 0.00 C ATOM 55 O VAL A 5 -7.080 5.295 5.381 1.00 0.00 O ATOM 56 CB VAL A 5 -8.854 4.089 3.393 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.940 5.000 3.972 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.369 3.395 2.124 1.00 0.00 C ATOM 0 H VAL A 5 -6.627 3.153 2.638 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.052 5.732 2.432 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.590 3.335 4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.816 4.404 4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.562 5.493 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.216 5.752 3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.244 2.792 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.642 4.147 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.588 2.752 1.718 1.00 0.00 H new ATOM 68 N ARG A 6 -5.965 6.446 3.775 1.00 0.00 N ATOM 69 CA ARG A 6 -5.000 7.178 4.578 1.00 0.00 C ATOM 70 C ARG A 6 -4.263 6.236 5.538 1.00 0.00 C ATOM 71 O ARG A 6 -4.257 6.447 6.751 1.00 0.00 O ATOM 72 CB ARG A 6 -5.640 8.402 5.237 1.00 0.00 C ATOM 73 CG ARG A 6 -6.339 9.338 4.233 1.00 0.00 C ATOM 74 CD ARG A 6 -5.477 9.834 3.054 1.00 0.00 C ATOM 75 NE ARG A 6 -5.509 8.900 1.912 1.00 0.00 N ATOM 76 CZ ARG A 6 -4.882 9.053 0.732 1.00 0.00 C ATOM 77 NH1 ARG A 6 -4.170 10.155 0.481 1.00 0.00 N ATOM 78 NH2 ARG A 6 -4.977 8.094 -0.193 1.00 0.00 N ATOM 0 H ARG A 6 -5.868 6.663 2.783 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.226 7.587 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.366 8.069 5.979 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.872 8.962 5.771 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.208 8.819 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.711 10.207 4.776 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.833 10.813 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.447 9.963 3.387 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.063 8.052 2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.099 10.888 1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.697 10.263 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.522 7.253 -0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.504 8.202 -1.090 1.00 0.00 H new ATOM 92 N GLY A 7 -3.688 5.175 4.961 1.00 0.00 N ATOM 93 CA GLY A 7 -2.812 4.212 5.605 1.00 0.00 C ATOM 94 C GLY A 7 -3.538 2.957 6.084 1.00 0.00 C ATOM 95 O GLY A 7 -3.160 2.363 7.089 1.00 0.00 O ATOM 0 H GLY A 7 -3.835 4.960 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.026 3.924 4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.324 4.688 6.456 1.00 0.00 H new ATOM 99 N ARG A 8 -4.592 2.563 5.365 1.00 0.00 N ATOM 100 CA ARG A 8 -5.438 1.417 5.608 1.00 0.00 C ATOM 101 C ARG A 8 -5.701 0.817 4.232 1.00 0.00 C ATOM 102 O ARG A 8 -6.144 1.547 3.345 1.00 0.00 O ATOM 103 CB ARG A 8 -6.744 1.857 6.263 1.00 0.00 C ATOM 104 CG ARG A 8 -6.380 2.664 7.500 1.00 0.00 C ATOM 105 CD ARG A 8 -7.626 3.113 8.262 1.00 0.00 C ATOM 106 NE ARG A 8 -7.288 4.024 9.371 1.00 0.00 N ATOM 107 CZ ARG A 8 -6.670 5.211 9.235 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.515 5.759 8.026 1.00 0.00 N ATOM 109 NH2 ARG A 8 -6.186 5.841 10.311 1.00 0.00 N ATOM 0 H ARG A 8 -4.889 3.083 4.539 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.974 0.696 6.281 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.337 2.458 5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.349 0.992 6.533 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.748 2.063 8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.797 3.537 7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.311 3.612 7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.147 2.240 8.654 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.543 3.731 10.314 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.866 5.277 7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.045 6.659 7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.285 5.421 11.235 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.717 6.741 10.207 1.00 0.00 H new ATOM 123 N CYS A 9 -5.377 -0.459 4.036 1.00 0.00 N ATOM 124 CA CYS A 9 -5.555 -1.176 2.783 1.00 0.00 C ATOM 125 C CYS A 9 -6.289 -2.495 3.046 1.00 0.00 C ATOM 126 O CYS A 9 -6.287 -2.962 4.185 1.00 0.00 O ATOM 127 CB CYS A 9 -4.186 -1.465 2.175 1.00 0.00 C ATOM 128 SG CYS A 9 -3.345 -0.057 1.424 1.00 0.00 S ATOM 0 H CYS A 9 -4.970 -1.038 4.771 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.143 -0.570 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.543 -1.874 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.302 -2.240 1.418 1.00 0.00 H new ATOM 133 N PRO A 10 -6.915 -3.112 2.028 1.00 0.00 N ATOM 134 CA PRO A 10 -7.637 -4.364 2.200 1.00 0.00 C ATOM 135 C PRO A 10 -6.686 -5.537 2.435 1.00 0.00 C ATOM 136 O PRO A 10 -5.483 -5.422 2.228 1.00 0.00 O ATOM 137 CB PRO A 10 -8.421 -4.597 0.902 1.00 0.00 C ATOM 138 CG PRO A 10 -8.330 -3.274 0.151 1.00 0.00 C ATOM 139 CD PRO A 10 -7.019 -2.670 0.648 1.00 0.00 C ATOM 0 HA PRO A 10 -8.290 -4.300 3.071 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.991 -5.413 0.321 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.457 -4.865 1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.318 -3.425 -0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.179 -2.628 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.172 -3.017 0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.032 -1.582 0.580 1.00 0.00 H new ATOM 147 N SER A 11 -7.264 -6.674 2.829 1.00 0.00 N ATOM 148 CA SER A 11 -6.658 -8.004 2.920 1.00 0.00 C ATOM 149 C SER A 11 -5.169 -8.017 3.276 1.00 0.00 C ATOM 150 O SER A 11 -4.345 -8.667 2.627 1.00 0.00 O ATOM 151 CB SER A 11 -6.987 -8.818 1.660 1.00 0.00 C ATOM 152 OG SER A 11 -6.837 -10.206 1.895 1.00 0.00 O ATOM 0 H SER A 11 -8.243 -6.690 3.115 1.00 0.00 H new ATOM 0 HA SER A 11 -7.114 -8.493 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.009 -8.608 1.344 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.332 -8.511 0.844 1.00 0.00 H new ATOM 0 HG SER A 11 -5.941 -10.383 2.251 1.00 0.00 H new ATOM 158 N GLY A 12 -4.839 -7.305 4.350 1.00 0.00 N ATOM 159 CA GLY A 12 -3.483 -7.143 4.856 1.00 0.00 C ATOM 160 C GLY A 12 -2.485 -6.847 3.734 1.00 0.00 C ATOM 161 O GLY A 12 -1.433 -7.484 3.650 1.00 0.00 O ATOM 0 H GLY A 12 -5.533 -6.809 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.462 -6.332 5.584 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.181 -8.049 5.380 1.00 0.00 H new ATOM 165 N MET A 13 -2.845 -5.939 2.830 1.00 0.00 N ATOM 166 CA MET A 13 -1.936 -5.380 1.842 1.00 0.00 C ATOM 167 C MET A 13 -1.155 -4.255 2.514 1.00 0.00 C ATOM 168 O MET A 13 -1.665 -3.618 3.435 1.00 0.00 O ATOM 169 CB MET A 13 -2.731 -4.850 0.647 1.00 0.00 C ATOM 170 CG MET A 13 -3.380 -5.964 -0.179 1.00 0.00 C ATOM 171 SD MET A 13 -4.353 -5.349 -1.576 1.00 0.00 S ATOM 172 CE MET A 13 -4.977 -6.914 -2.226 1.00 0.00 C ATOM 0 H MET A 13 -3.793 -5.567 2.765 1.00 0.00 H new ATOM 0 HA MET A 13 -1.248 -6.141 1.473 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.506 -4.172 1.005 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.069 -4.268 0.006 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.602 -6.630 -0.553 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.024 -6.559 0.469 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.602 -6.722 -3.098 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.139 -7.549 -2.513 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.567 -7.417 -1.460 1.00 0.00 H new ATOM 182 N CYS A 14 0.075 -3.997 2.065 1.00 0.00 N ATOM 183 CA CYS A 14 0.840 -2.890 2.606 1.00 0.00 C ATOM 184 C CYS A 14 0.433 -1.630 1.858 1.00 0.00 C ATOM 185 O CYS A 14 0.341 -1.638 0.627 1.00 0.00 O ATOM 186 CB CYS A 14 2.346 -3.115 2.474 1.00 0.00 C ATOM 187 SG CYS A 14 3.033 -4.482 3.440 1.00 0.00 S ATOM 0 H CYS A 14 0.550 -4.534 1.340 1.00 0.00 H new ATOM 0 HA CYS A 14 0.627 -2.798 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.576 -3.288 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.857 -2.198 2.766 1.00 0.00 H new ATOM 192 N CYS A 15 0.208 -0.547 2.605 1.00 0.00 N ATOM 193 CA CYS A 15 0.023 0.774 2.033 1.00 0.00 C ATOM 194 C CYS A 15 1.355 1.226 1.445 1.00 0.00 C ATOM 195 O CYS A 15 2.321 1.441 2.183 1.00 0.00 O ATOM 196 CB CYS A 15 -0.471 1.752 3.103 1.00 0.00 C ATOM 197 SG CYS A 15 -0.564 3.450 2.499 1.00 0.00 S ATOM 0 H CYS A 15 0.150 -0.569 3.623 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.731 0.746 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.456 1.439 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.197 1.712 3.963 1.00 0.00 H new ATOM 202 N SER A 16 1.441 1.284 0.117 1.00 0.00 N ATOM 203 CA SER A 16 2.678 1.504 -0.601 1.00 0.00 C ATOM 204 C SER A 16 3.338 2.814 -0.180 1.00 0.00 C ATOM 205 O SER A 16 2.654 3.756 0.217 1.00 0.00 O ATOM 206 CB SER A 16 2.392 1.547 -2.104 1.00 0.00 C ATOM 207 OG SER A 16 1.367 0.641 -2.449 1.00 0.00 O ATOM 0 H SER A 16 0.632 1.176 -0.495 1.00 0.00 H new ATOM 0 HA SER A 16 3.358 0.685 -0.367 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.103 2.557 -2.394 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.299 1.304 -2.658 1.00 0.00 H new ATOM 0 HG SER A 16 1.759 -0.149 -2.876 1.00 0.00 H new ATOM 213 N GLN A 17 4.657 2.912 -0.344 1.00 0.00 N ATOM 214 CA GLN A 17 5.350 4.189 -0.207 1.00 0.00 C ATOM 215 C GLN A 17 4.713 5.285 -1.085 1.00 0.00 C ATOM 216 O GLN A 17 4.751 6.460 -0.735 1.00 0.00 O ATOM 217 CB GLN A 17 6.859 4.017 -0.379 1.00 0.00 C ATOM 218 CG GLN A 17 7.166 3.599 -1.805 1.00 0.00 C ATOM 219 CD GLN A 17 8.661 3.410 -2.037 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.424 4.367 -1.992 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.108 2.182 -2.281 1.00 0.00 N ATOM 0 H GLN A 17 5.264 2.124 -0.571 1.00 0.00 H new ATOM 0 HA GLN A 17 5.220 4.553 0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.370 4.951 -0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.231 3.267 0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.644 2.669 -2.030 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.785 4.353 -2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.455 1.399 -2.314 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.104 2.023 -2.435 1.00 0.00 H new ATOM 230 N PHE A 18 4.061 4.889 -2.185 1.00 0.00 N ATOM 231 CA PHE A 18 3.409 5.706 -3.162 1.00 0.00 C ATOM 232 C PHE A 18 1.921 5.926 -2.847 1.00 0.00 C ATOM 233 O PHE A 18 1.211 6.555 -3.626 1.00 0.00 O ATOM 234 CB PHE A 18 3.561 4.915 -4.444 1.00 0.00 C ATOM 235 CG PHE A 18 4.923 4.305 -4.740 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.037 5.142 -4.942 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.081 2.907 -4.798 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.308 4.584 -5.163 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.357 2.349 -4.997 1.00 0.00 C ATOM 240 CZ PHE A 18 7.470 3.188 -5.178 1.00 0.00 C ATOM 0 H PHE A 18 3.981 3.898 -2.415 1.00 0.00 H new ATOM 0 HA PHE A 18 3.842 6.705 -3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.828 4.108 -4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.299 5.569 -5.275 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.915 6.215 -4.927 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.221 2.262 -4.690 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.160 5.228 -5.321 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.481 1.276 -5.011 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.450 2.760 -5.329 1.00 0.00 H new ATOM 250 N GLY A 19 1.437 5.371 -1.732 1.00 0.00 N ATOM 251 CA GLY A 19 0.096 5.547 -1.225 1.00 0.00 C ATOM 252 C GLY A 19 -0.973 4.705 -1.930 1.00 0.00 C ATOM 253 O GLY A 19 -2.167 4.952 -1.757 1.00 0.00 O ATOM 0 H GLY A 19 2.003 4.762 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.089 5.302 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.175 6.599 -1.311 1.00 0.00 H new ATOM 257 N TYR A 20 -0.557 3.682 -2.682 1.00 0.00 N ATOM 258 CA TYR A 20 -1.435 2.648 -3.220 1.00 0.00 C ATOM 259 C TYR A 20 -1.421 1.463 -2.252 1.00 0.00 C ATOM 260 O TYR A 20 -1.000 1.617 -1.112 1.00 0.00 O ATOM 261 CB TYR A 20 -1.026 2.286 -4.658 1.00 0.00 C ATOM 262 CG TYR A 20 -1.270 3.418 -5.639 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.473 4.576 -5.591 1.00 0.00 C ATOM 264 CD2 TYR A 20 -2.427 3.412 -6.442 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.926 5.769 -6.177 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.839 4.586 -7.093 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.141 5.783 -6.878 1.00 0.00 C ATOM 268 OH TYR A 20 -2.667 6.968 -7.301 1.00 0.00 O ATOM 0 H TYR A 20 0.422 3.550 -2.937 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.463 3.001 -3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.030 2.018 -4.674 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.583 1.406 -4.979 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.490 4.548 -5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.998 2.503 -6.557 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.341 6.673 -6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.691 4.567 -7.757 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.511 6.802 -7.771 1.00 0.00 H new ATOM 278 N CYS A 21 -1.888 0.287 -2.665 1.00 0.00 N ATOM 279 CA CYS A 21 -2.060 -0.854 -1.771 1.00 0.00 C ATOM 280 C CYS A 21 -1.554 -2.110 -2.465 1.00 0.00 C ATOM 281 O CYS A 21 -1.936 -2.357 -3.607 1.00 0.00 O ATOM 282 CB CYS A 21 -3.550 -1.048 -1.454 1.00 0.00 C ATOM 283 SG CYS A 21 -4.333 0.182 -0.387 1.00 0.00 S ATOM 0 H CYS A 21 -2.158 0.099 -3.630 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.505 -0.672 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.096 -1.074 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.672 -2.026 -0.988 1.00 0.00 H new ATOM 288 N GLY A 22 -0.738 -2.926 -1.792 1.00 0.00 N ATOM 289 CA GLY A 22 -0.411 -4.246 -2.272 1.00 0.00 C ATOM 290 C GLY A 22 0.481 -4.944 -1.255 1.00 0.00 C ATOM 291 O GLY A 22 1.261 -4.321 -0.537 1.00 0.00 O ATOM 0 H GLY A 22 -0.295 -2.681 -0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.322 -4.824 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.097 -4.180 -3.234 1.00 0.00 H new ATOM 295 N LYS A 23 0.330 -6.256 -1.165 1.00 0.00 N ATOM 296 CA LYS A 23 1.068 -7.103 -0.243 1.00 0.00 C ATOM 297 C LYS A 23 2.428 -7.440 -0.869 1.00 0.00 C ATOM 298 O LYS A 23 2.657 -8.579 -1.268 1.00 0.00 O ATOM 299 CB LYS A 23 0.218 -8.355 0.043 1.00 0.00 C ATOM 300 CG LYS A 23 0.753 -9.196 1.213 1.00 0.00 C ATOM 301 CD LYS A 23 0.098 -10.588 1.261 1.00 0.00 C ATOM 302 CE LYS A 23 -1.438 -10.573 1.327 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.946 -9.915 2.546 1.00 0.00 N ATOM 0 H LYS A 23 -0.327 -6.775 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 23 1.260 -6.604 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.805 -8.049 0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.181 -8.974 -0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.833 -9.305 1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.567 -8.674 2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.405 -11.150 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.480 -11.125 2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.831 -10.059 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.810 -11.597 1.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.961 -9.718 2.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.800 -10.540 3.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.435 -9.022 2.697 1.00 0.00 H new ATOM 317 N GLY A 24 3.332 -6.459 -0.964 1.00 0.00 N ATOM 318 CA GLY A 24 4.666 -6.696 -1.498 1.00 0.00 C ATOM 319 C GLY A 24 5.690 -5.649 -1.056 1.00 0.00 C ATOM 320 O GLY A 24 5.323 -4.574 -0.581 1.00 0.00 O ATOM 0 H GLY A 24 3.159 -5.496 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.006 -7.682 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.617 -6.709 -2.587 1.00 0.00 H new ATOM 324 N PRO A 25 6.985 -5.957 -1.231 1.00 0.00 N ATOM 325 CA PRO A 25 8.098 -5.219 -0.650 1.00 0.00 C ATOM 326 C PRO A 25 8.268 -3.826 -1.254 1.00 0.00 C ATOM 327 O PRO A 25 8.496 -2.871 -0.516 1.00 0.00 O ATOM 328 CB PRO A 25 9.330 -6.103 -0.865 1.00 0.00 C ATOM 329 CG PRO A 25 8.976 -6.939 -2.096 1.00 0.00 C ATOM 330 CD PRO A 25 7.459 -7.102 -1.992 1.00 0.00 C ATOM 0 HA PRO A 25 7.926 -5.024 0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.226 -5.505 -1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.525 -6.733 0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.263 -6.436 -3.019 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.485 -7.903 -2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.001 -7.130 -2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.200 -8.036 -1.494 1.00 0.00 H new ATOM 338 N LYS A 26 8.132 -3.704 -2.581 1.00 0.00 N ATOM 339 CA LYS A 26 8.192 -2.433 -3.306 1.00 0.00 C ATOM 340 C LYS A 26 7.318 -1.363 -2.645 1.00 0.00 C ATOM 341 O LYS A 26 7.630 -0.174 -2.667 1.00 0.00 O ATOM 342 CB LYS A 26 7.708 -2.650 -4.748 1.00 0.00 C ATOM 343 CG LYS A 26 8.710 -3.459 -5.582 1.00 0.00 C ATOM 344 CD LYS A 26 8.187 -3.606 -7.018 1.00 0.00 C ATOM 345 CE LYS A 26 9.179 -4.399 -7.880 1.00 0.00 C ATOM 346 NZ LYS A 26 8.709 -4.549 -9.274 1.00 0.00 N ATOM 0 H LYS A 26 7.974 -4.506 -3.192 1.00 0.00 H new ATOM 0 HA LYS A 26 9.225 -2.087 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.749 -3.168 -4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.541 -1.683 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.680 -2.961 -5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.859 -4.442 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.221 -4.112 -7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.026 -2.620 -7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.145 -3.895 -7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.332 -5.385 -7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.409 -5.091 -9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.799 -5.053 -9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.588 -3.609 -9.702 1.00 0.00 H new ATOM 360 N TYR A 27 6.191 -1.802 -2.092 1.00 0.00 N ATOM 361 CA TYR A 27 5.185 -0.966 -1.481 1.00 0.00 C ATOM 362 C TYR A 27 5.467 -0.872 0.009 1.00 0.00 C ATOM 363 O TYR A 27 5.539 0.222 0.576 1.00 0.00 O ATOM 364 CB TYR A 27 3.847 -1.655 -1.756 1.00 0.00 C ATOM 365 CG TYR A 27 3.337 -1.563 -3.188 1.00 0.00 C ATOM 366 CD1 TYR A 27 4.024 -0.868 -4.207 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.112 -2.173 -3.487 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.452 -0.738 -5.484 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.529 -2.034 -4.757 1.00 0.00 C ATOM 370 CZ TYR A 27 2.199 -1.309 -5.755 1.00 0.00 C ATOM 371 OH TYR A 27 1.641 -1.158 -6.988 1.00 0.00 O ATOM 0 H TYR A 27 5.952 -2.793 -2.061 1.00 0.00 H new ATOM 0 HA TYR A 27 5.177 0.049 -1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.941 -2.708 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.095 -1.225 -1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.992 -0.435 -4.004 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.609 -2.758 -2.731 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.977 -0.198 -6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.569 -2.483 -4.965 1.00 0.00 H new ATOM 0 HH TYR A 27 0.774 -1.614 -7.013 1.00 0.00 H new ATOM 381 N CYS A 28 5.622 -2.029 0.644 1.00 0.00 N ATOM 382 CA CYS A 28 5.770 -2.097 2.087 1.00 0.00 C ATOM 383 C CYS A 28 7.001 -1.324 2.542 1.00 0.00 C ATOM 384 O CYS A 28 6.872 -0.386 3.328 1.00 0.00 O ATOM 385 CB CYS A 28 5.786 -3.546 2.588 1.00 0.00 C ATOM 386 SG CYS A 28 4.858 -3.734 4.122 1.00 0.00 S ATOM 0 H CYS A 28 5.648 -2.935 0.176 1.00 0.00 H new ATOM 0 HA CYS A 28 4.898 -1.621 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.363 -4.199 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.816 -3.865 2.745 1.00 0.00 H new