USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 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 Set 1.1: A 20 CYS SG : rot 171:sc= 0.192 USER MOD Set 1.2: A 23 CYS SG : rot -49:sc= 0.0409 USER MOD Set 2.1: A 8 CYS SG : rot -8:sc= -2.47! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.41 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.509 USER MOD Set 2.4: A 32 CYS SG : rot 115:sc= 0.249 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 1.14 (180deg=0.934) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0247 (180deg=-0.217) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc=-0.00925 (180deg=-0.118) USER MOD Single : A 27 TYR OH : rot 79:sc= 0.371 USER MOD Single : A 29 SER OG : rot -10:sc= 0.725 USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0518) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.093 1.456 -0.369 1.00 0.00 N ATOM 108 CA VAL A 6 -9.049 1.572 -1.346 1.00 0.00 C ATOM 109 C VAL A 6 -8.522 0.185 -1.684 1.00 0.00 C ATOM 110 O VAL A 6 -8.713 -0.750 -0.910 1.00 0.00 O ATOM 111 CB VAL A 6 -7.925 2.469 -0.789 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.092 1.740 0.255 1.00 0.00 C ATOM 113 CG2 VAL A 6 -7.067 3.008 -1.906 1.00 0.00 C ATOM 0 HA VAL A 6 -9.435 2.028 -2.257 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.392 3.317 -0.288 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.310 2.403 0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.732 1.436 1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.637 0.857 -0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.281 3.638 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.617 2.179 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.682 3.598 -2.586 1.00 0.00 H new ATOM 123 N LYS A 7 -7.904 0.041 -2.841 1.00 0.00 N ATOM 124 CA LYS A 7 -7.335 -1.236 -3.236 1.00 0.00 C ATOM 125 C LYS A 7 -5.833 -1.224 -3.011 1.00 0.00 C ATOM 126 O LYS A 7 -5.209 -0.162 -3.003 1.00 0.00 O ATOM 127 CB LYS A 7 -7.639 -1.536 -4.704 1.00 0.00 C ATOM 128 CG LYS A 7 -9.117 -1.504 -5.046 1.00 0.00 C ATOM 129 CD LYS A 7 -9.882 -2.573 -4.289 1.00 0.00 C ATOM 130 CE LYS A 7 -11.329 -2.630 -4.735 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.108 -3.639 -3.972 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.783 0.790 -3.523 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.786 -2.018 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.116 -0.811 -5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.240 -2.519 -4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.527 -0.523 -4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.247 -1.651 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.411 -3.543 -4.449 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.836 -2.368 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.786 -1.648 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.372 -2.867 -5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.092 -3.645 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.688 -4.580 -4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.090 -3.399 -2.960 1.00 0.00 H new ATOM 145 N CYS A 8 -5.265 -2.407 -2.816 1.00 0.00 N ATOM 146 CA CYS A 8 -3.837 -2.550 -2.589 1.00 0.00 C ATOM 147 C CYS A 8 -3.052 -1.972 -3.754 1.00 0.00 C ATOM 148 O CYS A 8 -3.125 -2.481 -4.867 1.00 0.00 O ATOM 149 CB CYS A 8 -3.489 -4.025 -2.423 1.00 0.00 C ATOM 150 SG CYS A 8 -1.776 -4.354 -1.943 1.00 0.00 S ATOM 0 H CYS A 8 -5.779 -3.288 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.572 -2.006 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.151 -4.457 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.693 -4.539 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.092 -3.249 -1.990 1.00 0.00 H new ATOM 155 N GLY A 9 -2.283 -0.930 -3.491 1.00 0.00 N ATOM 156 CA GLY A 9 -1.538 -0.273 -4.544 1.00 0.00 C ATOM 157 C GLY A 9 -0.291 -1.034 -4.943 1.00 0.00 C ATOM 158 O GLY A 9 0.500 -0.551 -5.750 1.00 0.00 O ATOM 0 H GLY A 9 -2.160 -0.525 -2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.180 -0.153 -5.417 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.258 0.728 -4.215 1.00 0.00 H new ATOM 162 N ILE A 10 -0.118 -2.227 -4.385 1.00 0.00 N ATOM 163 CA ILE A 10 1.066 -3.019 -4.646 1.00 0.00 C ATOM 164 C ILE A 10 0.741 -4.218 -5.537 1.00 0.00 C ATOM 165 O ILE A 10 1.518 -4.570 -6.422 1.00 0.00 O ATOM 166 CB ILE A 10 1.711 -3.495 -3.328 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.929 -2.293 -2.400 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.027 -4.210 -3.599 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.813 -2.581 -1.209 1.00 0.00 C ATOM 0 H ILE A 10 -0.786 -2.662 -3.749 1.00 0.00 H new ATOM 0 HA ILE A 10 1.778 -2.383 -5.172 1.00 0.00 H new ATOM 0 HB ILE A 10 1.041 -4.204 -2.841 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.369 -1.479 -2.976 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.960 -1.944 -2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.464 -4.537 -2.656 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.846 -5.077 -4.235 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.714 -3.529 -4.101 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.915 -1.679 -0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.366 -3.372 -0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.796 -2.900 -1.554 1.00 0.00 H new ATOM 181 N CYS A 11 -0.415 -4.840 -5.317 1.00 0.00 N ATOM 182 CA CYS A 11 -0.805 -5.990 -6.132 1.00 0.00 C ATOM 183 C CYS A 11 -2.113 -5.733 -6.878 1.00 0.00 C ATOM 184 O CYS A 11 -2.452 -6.446 -7.821 1.00 0.00 O ATOM 185 CB CYS A 11 -0.919 -7.258 -5.277 1.00 0.00 C ATOM 186 SG CYS A 11 -2.283 -7.261 -4.083 1.00 0.00 S ATOM 0 H CYS A 11 -1.087 -4.575 -4.597 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.020 -6.141 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.035 -8.115 -5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.017 -7.398 -4.736 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.161 -6.244 -3.283 1.00 0.00 H new ATOM 191 N ARG A 12 -2.834 -4.697 -6.443 1.00 0.00 N ATOM 192 CA ARG A 12 -4.123 -4.314 -7.031 1.00 0.00 C ATOM 193 C ARG A 12 -5.135 -5.452 -6.939 1.00 0.00 C ATOM 194 O ARG A 12 -6.079 -5.516 -7.725 1.00 0.00 O ATOM 195 CB ARG A 12 -3.960 -3.873 -8.492 1.00 0.00 C ATOM 196 CG ARG A 12 -3.007 -2.702 -8.688 1.00 0.00 C ATOM 197 CD ARG A 12 -3.380 -1.511 -7.817 1.00 0.00 C ATOM 198 NE ARG A 12 -4.753 -1.058 -8.042 1.00 0.00 N ATOM 199 CZ ARG A 12 -5.394 -0.201 -7.246 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.787 0.292 -6.174 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -6.640 0.162 -7.522 1.00 0.00 N ATOM 0 H ARG A 12 -2.541 -4.098 -5.671 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.500 -3.469 -6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.602 -4.720 -9.078 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.938 -3.601 -8.889 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.991 -3.019 -8.453 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.013 -2.401 -9.736 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.257 -1.780 -6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.693 -0.689 -8.018 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.250 -1.419 -8.856 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.829 0.016 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.278 0.947 -5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.110 -0.215 -8.345 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.127 0.818 -6.911 1.00 0.00 H new ATOM 215 N GLY A 13 -4.941 -6.336 -5.969 1.00 0.00 N ATOM 216 CA GLY A 13 -5.814 -7.482 -5.830 1.00 0.00 C ATOM 217 C GLY A 13 -7.051 -7.165 -5.021 1.00 0.00 C ATOM 218 O GLY A 13 -8.147 -7.038 -5.569 1.00 0.00 O ATOM 0 H GLY A 13 -4.194 -6.279 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.109 -7.833 -6.819 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.269 -8.296 -5.352 1.00 0.00 H new ATOM 222 N VAL A 14 -6.877 -7.026 -3.717 1.00 0.00 N ATOM 223 CA VAL A 14 -7.994 -6.747 -2.830 1.00 0.00 C ATOM 224 C VAL A 14 -7.841 -5.372 -2.197 1.00 0.00 C ATOM 225 O VAL A 14 -6.972 -4.591 -2.603 1.00 0.00 O ATOM 226 CB VAL A 14 -8.125 -7.817 -1.722 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.282 -9.197 -2.328 1.00 0.00 C ATOM 228 CG2 VAL A 14 -6.927 -7.792 -0.790 1.00 0.00 C ATOM 0 H VAL A 14 -5.974 -7.102 -3.250 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.901 -6.770 -3.434 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.017 -7.583 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.373 -9.936 -1.532 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.177 -9.222 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.409 -9.427 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.048 -8.555 -0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.019 -7.991 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.853 -6.812 -0.319 1.00 0.00 H new ATOM 238 N ASP A 15 -8.676 -5.082 -1.210 1.00 0.00 N ATOM 239 CA ASP A 15 -8.638 -3.804 -0.519 1.00 0.00 C ATOM 240 C ASP A 15 -7.294 -3.584 0.174 1.00 0.00 C ATOM 241 O ASP A 15 -6.653 -4.525 0.648 1.00 0.00 O ATOM 242 CB ASP A 15 -9.774 -3.718 0.507 1.00 0.00 C ATOM 243 CG ASP A 15 -9.624 -4.707 1.652 1.00 0.00 C ATOM 244 OD1 ASP A 15 -9.978 -5.893 1.470 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.176 -4.299 2.746 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.394 -5.721 -0.868 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.768 -3.020 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.813 -2.707 0.912 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.724 -3.897 0.003 1.00 0.00 H new ATOM 250 N GLY A 16 -6.864 -2.335 0.198 1.00 0.00 N ATOM 251 CA GLY A 16 -5.655 -1.971 0.901 1.00 0.00 C ATOM 252 C GLY A 16 -5.962 -1.513 2.308 1.00 0.00 C ATOM 253 O GLY A 16 -5.906 -0.321 2.612 1.00 0.00 O ATOM 0 H GLY A 16 -7.337 -1.558 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.978 -2.824 0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.141 -1.176 0.360 1.00 0.00 H new ATOM 257 N LYS A 17 -6.312 -2.464 3.158 1.00 0.00 N ATOM 258 CA LYS A 17 -6.695 -2.163 4.535 1.00 0.00 C ATOM 259 C LYS A 17 -5.526 -1.606 5.344 1.00 0.00 C ATOM 260 O LYS A 17 -5.715 -0.778 6.234 1.00 0.00 O ATOM 261 CB LYS A 17 -7.254 -3.410 5.207 1.00 0.00 C ATOM 262 CG LYS A 17 -6.489 -4.674 4.871 1.00 0.00 C ATOM 263 CD LYS A 17 -6.853 -5.799 5.814 1.00 0.00 C ATOM 264 CE LYS A 17 -8.334 -6.139 5.744 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.771 -6.475 4.363 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.340 -3.456 2.921 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.466 -1.393 4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.244 -3.266 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.296 -3.536 4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.705 -4.971 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.418 -4.480 4.928 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.265 -6.683 5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.593 -5.517 6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.543 -6.981 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.916 -5.294 6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.571 -7.139 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.066 -5.607 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.982 -6.914 3.847 1.00 0.00 H new ATOM 279 N TYR A 18 -4.323 -2.049 5.021 1.00 0.00 N ATOM 280 CA TYR A 18 -3.131 -1.594 5.718 1.00 0.00 C ATOM 281 C TYR A 18 -2.476 -0.446 4.951 1.00 0.00 C ATOM 282 O TYR A 18 -2.569 -0.374 3.724 1.00 0.00 O ATOM 283 CB TYR A 18 -2.147 -2.753 5.898 1.00 0.00 C ATOM 284 CG TYR A 18 -2.413 -3.621 7.106 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.561 -4.392 7.198 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.500 -3.676 8.149 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.794 -5.196 8.296 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.725 -4.476 9.252 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.872 -5.234 9.320 1.00 0.00 C ATOM 290 OH TYR A 18 -3.095 -6.039 10.414 1.00 0.00 O ATOM 0 H TYR A 18 -4.145 -2.725 4.278 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.418 -1.230 6.704 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.174 -3.377 5.005 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.138 -2.348 5.973 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.285 -4.363 6.397 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.599 -3.084 8.098 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.693 -5.792 8.352 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.005 -4.507 10.057 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.349 -5.950 11.043 1.00 0.00 H new ATOM 300 N LYS A 19 -1.817 0.449 5.672 1.00 0.00 N ATOM 301 CA LYS A 19 -1.207 1.621 5.060 1.00 0.00 C ATOM 302 C LYS A 19 0.210 1.813 5.592 1.00 0.00 C ATOM 303 O LYS A 19 0.499 1.469 6.740 1.00 0.00 O ATOM 304 CB LYS A 19 -2.081 2.855 5.349 1.00 0.00 C ATOM 305 CG LYS A 19 -1.775 4.091 4.515 1.00 0.00 C ATOM 306 CD LYS A 19 -0.624 4.897 5.078 1.00 0.00 C ATOM 307 CE LYS A 19 -0.548 6.271 4.440 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.675 7.153 4.850 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.691 0.386 6.682 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.142 1.483 3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.125 2.583 5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.974 3.114 6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.538 3.788 3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.664 4.720 4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.743 5.001 6.156 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.312 4.364 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.396 6.743 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.550 6.165 3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.445 8.140 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.539 6.871 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.830 7.065 5.875 1.00 0.00 H new ATOM 322 N CYS A 20 1.093 2.343 4.751 1.00 0.00 N ATOM 323 CA CYS A 20 2.477 2.585 5.141 1.00 0.00 C ATOM 324 C CYS A 20 2.681 4.048 5.495 1.00 0.00 C ATOM 325 O CYS A 20 2.673 4.908 4.616 1.00 0.00 O ATOM 326 CB CYS A 20 3.440 2.193 4.018 1.00 0.00 C ATOM 327 SG CYS A 20 5.189 2.340 4.459 1.00 0.00 S ATOM 0 H CYS A 20 0.873 2.614 3.792 1.00 0.00 H new ATOM 0 HA CYS A 20 2.688 1.969 6.015 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.236 1.164 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.242 2.820 3.149 1.00 0.00 H new ATOM 0 HG CYS A 20 5.919 1.809 3.523 1.00 0.00 H new ATOM 332 N PRO A 21 2.881 4.349 6.785 1.00 0.00 N ATOM 333 CA PRO A 21 3.090 5.723 7.263 1.00 0.00 C ATOM 334 C PRO A 21 4.416 6.321 6.787 1.00 0.00 C ATOM 335 O PRO A 21 4.700 7.497 7.023 1.00 0.00 O ATOM 336 CB PRO A 21 3.091 5.572 8.788 1.00 0.00 C ATOM 337 CG PRO A 21 3.476 4.156 9.034 1.00 0.00 C ATOM 338 CD PRO A 21 2.907 3.369 7.888 1.00 0.00 C ATOM 0 HA PRO A 21 2.325 6.401 6.884 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.798 6.260 9.252 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.109 5.793 9.207 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.560 4.049 9.082 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.079 3.803 9.986 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.527 2.506 7.645 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.910 2.991 8.115 1.00 0.00 H new ATOM 346 N LYS A 22 5.227 5.509 6.123 1.00 0.00 N ATOM 347 CA LYS A 22 6.517 5.967 5.635 1.00 0.00 C ATOM 348 C LYS A 22 6.390 6.561 4.235 1.00 0.00 C ATOM 349 O LYS A 22 6.673 7.740 4.030 1.00 0.00 O ATOM 350 CB LYS A 22 7.528 4.820 5.630 1.00 0.00 C ATOM 351 CG LYS A 22 7.661 4.106 6.969 1.00 0.00 C ATOM 352 CD LYS A 22 8.094 5.049 8.086 1.00 0.00 C ATOM 353 CE LYS A 22 9.478 5.635 7.838 1.00 0.00 C ATOM 354 NZ LYS A 22 10.538 4.591 7.812 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.014 4.534 5.911 1.00 0.00 H new ATOM 0 HA LYS A 22 6.874 6.746 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.236 4.095 4.871 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.503 5.210 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.707 3.649 7.231 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.386 3.298 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.369 5.858 8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.093 4.511 9.034 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.478 6.173 6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.707 6.362 8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.473 5.046 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.449 3.985 8.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.434 4.012 6.955 1.00 0.00 H new ATOM 368 N CYS A 23 5.946 5.756 3.275 1.00 0.00 N ATOM 369 CA CYS A 23 5.858 6.219 1.892 1.00 0.00 C ATOM 370 C CYS A 23 4.449 6.697 1.563 1.00 0.00 C ATOM 371 O CYS A 23 4.260 7.588 0.734 1.00 0.00 O ATOM 372 CB CYS A 23 6.297 5.125 0.907 1.00 0.00 C ATOM 373 SG CYS A 23 5.384 3.566 1.033 1.00 0.00 S ATOM 0 H CYS A 23 5.645 4.793 3.424 1.00 0.00 H new ATOM 0 HA CYS A 23 6.540 7.062 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.192 5.508 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.356 4.921 1.063 1.00 0.00 H new ATOM 0 HG CYS A 23 5.333 3.192 2.277 1.00 0.00 H new ATOM 378 N GLY A 24 3.464 6.109 2.223 1.00 0.00 N ATOM 379 CA GLY A 24 2.090 6.498 2.001 1.00 0.00 C ATOM 380 C GLY A 24 1.368 5.525 1.102 1.00 0.00 C ATOM 381 O GLY A 24 0.355 5.862 0.487 1.00 0.00 O ATOM 0 H GLY A 24 3.593 5.367 2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.572 6.562 2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.062 7.493 1.556 1.00 0.00 H new ATOM 385 N VAL A 25 1.891 4.311 1.024 1.00 0.00 N ATOM 386 CA VAL A 25 1.323 3.298 0.156 1.00 0.00 C ATOM 387 C VAL A 25 0.251 2.499 0.891 1.00 0.00 C ATOM 388 O VAL A 25 0.210 2.472 2.124 1.00 0.00 O ATOM 389 CB VAL A 25 2.414 2.339 -0.381 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.796 1.291 0.657 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.971 1.682 -1.678 1.00 0.00 C ATOM 0 H VAL A 25 2.708 4.006 1.553 1.00 0.00 H new ATOM 0 HA VAL A 25 0.868 3.811 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 25 3.302 2.936 -0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.564 0.635 0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.180 1.786 1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.917 0.701 0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.755 1.014 -2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.059 1.111 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.781 2.450 -2.428 1.00 0.00 H new ATOM 401 N ARG A 26 -0.616 1.873 0.121 1.00 0.00 N ATOM 402 CA ARG A 26 -1.659 1.016 0.655 1.00 0.00 C ATOM 403 C ARG A 26 -1.428 -0.423 0.222 1.00 0.00 C ATOM 404 O ARG A 26 -1.256 -0.700 -0.965 1.00 0.00 O ATOM 405 CB ARG A 26 -3.031 1.476 0.162 1.00 0.00 C ATOM 406 CG ARG A 26 -3.588 2.671 0.911 1.00 0.00 C ATOM 407 CD ARG A 26 -4.069 2.276 2.296 1.00 0.00 C ATOM 408 NE ARG A 26 -4.679 3.394 3.007 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.546 3.255 4.009 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.953 2.045 4.382 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.013 4.326 4.636 1.00 0.00 N ATOM 0 H ARG A 26 -0.618 1.944 -0.897 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.629 1.078 1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.960 1.725 -0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.733 0.647 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.821 3.440 0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.413 3.105 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.792 1.465 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.228 1.894 2.876 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.426 4.340 2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.601 1.218 3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.617 1.944 5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.708 5.257 4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.677 4.219 5.403 1.00 0.00 H new ATOM 425 N TYR A 27 -1.426 -1.333 1.175 1.00 0.00 N ATOM 426 CA TYR A 27 -1.281 -2.744 0.870 1.00 0.00 C ATOM 427 C TYR A 27 -2.390 -3.549 1.510 1.00 0.00 C ATOM 428 O TYR A 27 -2.966 -3.166 2.526 1.00 0.00 O ATOM 429 CB TYR A 27 0.080 -3.303 1.303 1.00 0.00 C ATOM 430 CG TYR A 27 0.776 -2.500 2.371 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.174 -2.279 3.594 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.033 -1.958 2.150 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.804 -1.537 4.571 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.670 -1.220 3.123 1.00 0.00 C ATOM 435 CZ TYR A 27 2.046 -1.015 4.332 1.00 0.00 C ATOM 436 OH TYR A 27 2.671 -0.290 5.311 1.00 0.00 O ATOM 0 H TYR A 27 -1.523 -1.122 2.168 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.345 -2.834 -0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.059 -4.322 1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.729 -3.361 0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.804 -2.693 3.788 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.520 -2.117 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.319 -1.369 5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.650 -0.806 2.939 1.00 0.00 H new ATOM 0 HH TYR A 27 3.067 -0.900 5.968 1.00 0.00 H new ATOM 446 N CYS A 28 -2.675 -4.669 0.883 1.00 0.00 N ATOM 447 CA CYS A 28 -3.723 -5.557 1.319 1.00 0.00 C ATOM 448 C CYS A 28 -3.342 -6.257 2.618 1.00 0.00 C ATOM 449 O CYS A 28 -4.193 -6.490 3.472 1.00 0.00 O ATOM 450 CB CYS A 28 -4.014 -6.581 0.217 1.00 0.00 C ATOM 451 SG CYS A 28 -2.583 -7.591 -0.278 1.00 0.00 S ATOM 0 H CYS A 28 -2.181 -4.989 0.050 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.623 -4.973 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.810 -7.244 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.391 -6.054 -0.660 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.415 -7.505 -1.564 1.00 0.00 H new ATOM 456 N SER A 29 -2.054 -6.557 2.778 1.00 0.00 N ATOM 457 CA SER A 29 -1.582 -7.341 3.915 1.00 0.00 C ATOM 458 C SER A 29 -0.057 -7.307 4.009 1.00 0.00 C ATOM 459 O SER A 29 0.597 -6.586 3.250 1.00 0.00 O ATOM 460 CB SER A 29 -2.042 -8.806 3.799 1.00 0.00 C ATOM 461 OG SER A 29 -3.455 -8.933 3.794 1.00 0.00 O ATOM 0 H SER A 29 -1.319 -6.268 2.133 1.00 0.00 H new ATOM 0 HA SER A 29 -2.008 -6.896 4.814 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.638 -9.239 2.884 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.632 -9.379 4.630 1.00 0.00 H new ATOM 0 HG SER A 29 -3.862 -8.073 4.029 1.00 0.00 H new ATOM 467 N LEU A 30 0.499 -8.113 4.914 1.00 0.00 N ATOM 468 CA LEU A 30 1.948 -8.189 5.112 1.00 0.00 C ATOM 469 C LEU A 30 2.685 -8.679 3.867 1.00 0.00 C ATOM 470 O LEU A 30 3.877 -8.406 3.700 1.00 0.00 O ATOM 471 CB LEU A 30 2.283 -9.106 6.285 1.00 0.00 C ATOM 472 CG LEU A 30 2.164 -8.469 7.670 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.458 -9.494 8.748 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.112 -7.285 7.799 1.00 0.00 C ATOM 0 H LEU A 30 -0.037 -8.728 5.527 1.00 0.00 H new ATOM 0 HA LEU A 30 2.284 -7.174 5.324 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.625 -9.974 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.302 -9.472 6.158 1.00 0.00 H new ATOM 0 HG LEU A 30 1.143 -8.110 7.796 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.370 -9.026 9.729 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.746 -10.316 8.672 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.470 -9.878 8.619 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.012 -6.845 8.791 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.138 -7.623 7.653 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.865 -6.538 7.045 1.00 0.00 H new ATOM 486 N LYS A 31 1.980 -9.398 3.005 1.00 0.00 N ATOM 487 CA LYS A 31 2.568 -9.931 1.779 1.00 0.00 C ATOM 488 C LYS A 31 3.176 -8.810 0.957 1.00 0.00 C ATOM 489 O LYS A 31 4.335 -8.864 0.547 1.00 0.00 O ATOM 490 CB LYS A 31 1.509 -10.652 0.942 1.00 0.00 C ATOM 491 CG LYS A 31 0.926 -11.863 1.631 1.00 0.00 C ATOM 492 CD LYS A 31 -0.251 -11.512 2.528 1.00 0.00 C ATOM 493 CE LYS A 31 -0.865 -12.753 3.153 1.00 0.00 C ATOM 494 NZ LYS A 31 -1.597 -13.579 2.154 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.994 -9.628 3.131 1.00 0.00 H new ATOM 0 HA LYS A 31 3.347 -10.641 2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.705 -9.954 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.952 -10.960 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.604 -12.584 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.701 -12.347 2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.079 -10.833 3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.007 -10.984 1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.080 -13.353 3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.548 -12.457 3.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.125 -14.329 2.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.260 -12.977 1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.918 -14.009 1.494 1.00 0.00 H new ATOM 508 N CYS A 32 2.367 -7.799 0.735 1.00 0.00 N ATOM 509 CA CYS A 32 2.789 -6.620 -0.008 1.00 0.00 C ATOM 510 C CYS A 32 3.483 -5.607 0.904 1.00 0.00 C ATOM 511 O CYS A 32 4.278 -4.790 0.444 1.00 0.00 O ATOM 512 CB CYS A 32 1.585 -5.983 -0.696 1.00 0.00 C ATOM 513 SG CYS A 32 0.809 -7.055 -1.925 1.00 0.00 S ATOM 0 H CYS A 32 1.401 -7.765 1.060 1.00 0.00 H new ATOM 0 HA CYS A 32 3.510 -6.931 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.846 -5.713 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.900 -5.058 -1.179 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.393 -7.363 -1.536 1.00 0.00 H new ATOM 518 N TYR A 33 3.173 -5.667 2.195 1.00 0.00 N ATOM 519 CA TYR A 33 3.798 -4.785 3.175 1.00 0.00 C ATOM 520 C TYR A 33 5.308 -5.006 3.190 1.00 0.00 C ATOM 521 O TYR A 33 6.083 -4.100 2.889 1.00 0.00 O ATOM 522 CB TYR A 33 3.218 -5.048 4.575 1.00 0.00 C ATOM 523 CG TYR A 33 3.527 -3.980 5.612 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.520 -3.033 5.403 1.00 0.00 C ATOM 525 CD2 TYR A 33 2.814 -3.925 6.803 1.00 0.00 C ATOM 526 CE1 TYR A 33 4.797 -2.065 6.352 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.083 -2.960 7.755 1.00 0.00 C ATOM 528 CZ TYR A 33 4.075 -2.033 7.527 1.00 0.00 C ATOM 529 OH TYR A 33 4.347 -1.073 8.477 1.00 0.00 O ATOM 0 H TYR A 33 2.492 -6.317 2.587 1.00 0.00 H new ATOM 0 HA TYR A 33 3.591 -3.752 2.896 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.136 -5.148 4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.599 -6.004 4.936 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.086 -3.052 4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.035 -4.650 6.988 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.575 -1.338 6.174 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.517 -2.933 8.674 1.00 0.00 H new ATOM 0 HH TYR A 33 3.747 -1.191 9.243 1.00 0.00 H new ATOM 539 N LYS A 34 5.711 -6.227 3.510 1.00 0.00 N ATOM 540 CA LYS A 34 7.123 -6.560 3.647 1.00 0.00 C ATOM 541 C LYS A 34 7.722 -6.970 2.306 1.00 0.00 C ATOM 542 O LYS A 34 8.461 -7.949 2.213 1.00 0.00 O ATOM 543 CB LYS A 34 7.295 -7.686 4.664 1.00 0.00 C ATOM 544 CG LYS A 34 6.738 -7.349 6.037 1.00 0.00 C ATOM 545 CD LYS A 34 6.873 -8.517 7.002 1.00 0.00 C ATOM 546 CE LYS A 34 8.323 -8.934 7.183 1.00 0.00 C ATOM 547 NZ LYS A 34 8.457 -10.110 8.080 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.077 -7.008 3.681 1.00 0.00 H new ATOM 0 HA LYS A 34 7.651 -5.673 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.801 -8.582 4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.355 -7.922 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.262 -6.482 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.688 -7.072 5.946 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.451 -8.241 7.968 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.295 -9.363 6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.757 -9.169 6.211 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.892 -8.099 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.462 -10.361 8.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.067 -9.879 9.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.936 -10.915 7.677 1.00 0.00 H new ATOM 561 N ASP A 35 7.394 -6.215 1.274 1.00 0.00 N ATOM 562 CA ASP A 35 7.887 -6.480 -0.060 1.00 0.00 C ATOM 563 C ASP A 35 8.865 -5.388 -0.471 1.00 0.00 C ATOM 564 O ASP A 35 8.657 -4.214 -0.162 1.00 0.00 O ATOM 565 CB ASP A 35 6.712 -6.545 -1.038 1.00 0.00 C ATOM 566 CG ASP A 35 7.152 -6.767 -2.467 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.481 -5.778 -3.143 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.166 -7.932 -2.921 1.00 0.00 O ATOM 0 H ASP A 35 6.780 -5.403 1.339 1.00 0.00 H new ATOM 0 HA ASP A 35 8.407 -7.438 -0.075 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.041 -7.351 -0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.143 -5.617 -0.978 1.00 0.00 H new ATOM 573 N ALA A 36 9.943 -5.775 -1.133 1.00 0.00 N ATOM 574 CA ALA A 36 10.931 -4.814 -1.603 1.00 0.00 C ATOM 575 C ALA A 36 11.124 -4.928 -3.110 1.00 0.00 C ATOM 576 O ALA A 36 12.165 -4.549 -3.649 1.00 0.00 O ATOM 577 CB ALA A 36 12.256 -5.006 -0.878 1.00 0.00 C ATOM 0 H ALA A 36 10.157 -6.747 -1.358 1.00 0.00 H new ATOM 0 HA ALA A 36 10.561 -3.813 -1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.980 -4.278 -1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.109 -4.864 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.629 -6.013 -1.063 1.00 0.00 H new ATOM 583 N ALA A 37 10.114 -5.447 -3.785 1.00 0.00 N ATOM 584 CA ALA A 37 10.153 -5.593 -5.230 1.00 0.00 C ATOM 585 C ALA A 37 9.187 -4.609 -5.873 1.00 0.00 C ATOM 586 O ALA A 37 9.525 -3.919 -6.836 1.00 0.00 O ATOM 587 CB ALA A 37 9.807 -7.022 -5.623 1.00 0.00 C ATOM 0 H ALA A 37 9.251 -5.777 -3.353 1.00 0.00 H new ATOM 0 HA ALA A 37 11.160 -5.376 -5.585 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.840 -7.119 -6.708 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.527 -7.707 -5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.806 -7.265 -5.267 1.00 0.00 H new