USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 5 TYR OH : rot -24:sc= 2.09 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -162:sc= 1.92 (180deg=0.0621) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0155) USER MOD Single : A 10 HIS : no HD1:sc= -0.407 X(o=-0.41,f=-0.02) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0133 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 178:sc= -3.45! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.503 1.397 1.753 1.00 0.00 N ATOM 59 CA TYR A 5 4.599 0.206 2.573 1.00 0.00 C ATOM 60 C TYR A 5 3.899 -0.984 1.930 1.00 0.00 C ATOM 61 O TYR A 5 3.025 -0.837 1.071 1.00 0.00 O ATOM 62 CB TYR A 5 4.029 0.473 3.977 1.00 0.00 C ATOM 63 CG TYR A 5 2.684 1.175 3.985 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.571 0.607 3.378 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.534 2.415 4.594 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.352 1.252 3.375 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.315 3.066 4.599 1.00 0.00 C ATOM 68 CZ TYR A 5 0.229 2.479 3.987 1.00 0.00 C ATOM 69 OH TYR A 5 -0.983 3.125 3.973 1.00 0.00 O ATOM 0 HA TYR A 5 5.656 -0.046 2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.932 -0.477 4.503 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.743 1.076 4.537 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.662 -0.357 2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.385 2.878 5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.502 0.797 2.895 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.214 4.028 5.079 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.513 2.810 3.211 1.00 0.00 H new ATOM 79 N CYS A 6 4.310 -2.158 2.365 1.00 0.00 N ATOM 80 CA CYS A 6 3.767 -3.419 1.885 1.00 0.00 C ATOM 81 C CYS A 6 2.418 -3.703 2.548 1.00 0.00 C ATOM 82 O CYS A 6 2.207 -3.363 3.719 1.00 0.00 O ATOM 83 CB CYS A 6 4.760 -4.544 2.190 1.00 0.00 C ATOM 84 SG CYS A 6 4.199 -6.208 1.713 1.00 0.00 S ATOM 0 H CYS A 6 5.039 -2.268 3.070 1.00 0.00 H new ATOM 0 HA CYS A 6 3.610 -3.359 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.698 -4.331 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.974 -4.541 3.259 1.00 0.00 H new ATOM 89 N ARG A 7 1.504 -4.320 1.809 1.00 0.00 N ATOM 90 CA ARG A 7 0.195 -4.640 2.343 1.00 0.00 C ATOM 91 C ARG A 7 -0.371 -5.872 1.657 1.00 0.00 C ATOM 92 O ARG A 7 -0.274 -6.015 0.443 1.00 0.00 O ATOM 93 CB ARG A 7 -0.762 -3.461 2.179 1.00 0.00 C ATOM 94 CG ARG A 7 -1.932 -3.517 3.142 1.00 0.00 C ATOM 95 CD ARG A 7 -1.917 -2.337 4.101 1.00 0.00 C ATOM 96 NE ARG A 7 -0.629 -2.206 4.788 1.00 0.00 N ATOM 97 CZ ARG A 7 -0.394 -1.348 5.780 1.00 0.00 C ATOM 98 NH1 ARG A 7 -1.365 -0.558 6.226 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.817 -1.280 6.323 1.00 0.00 N ATOM 0 H ARG A 7 1.649 -4.606 0.841 1.00 0.00 H new ATOM 0 HA ARG A 7 0.305 -4.849 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.215 -2.531 2.332 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.139 -3.444 1.156 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.867 -3.521 2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.896 -4.448 3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.130 -1.420 3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.711 -2.458 4.838 1.00 0.00 H new ATOM 0 HE ARG A 7 0.136 -2.810 4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.294 -0.607 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.181 0.097 6.986 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.564 -1.884 5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.999 -0.624 7.082 1.00 0.00 H new ATOM 113 N LYS A 8 -0.953 -6.760 2.439 1.00 0.00 N ATOM 114 CA LYS A 8 -1.525 -7.985 1.900 1.00 0.00 C ATOM 115 C LYS A 8 -2.986 -7.789 1.511 1.00 0.00 C ATOM 116 O LYS A 8 -3.726 -7.054 2.171 1.00 0.00 O ATOM 117 CB LYS A 8 -1.397 -9.140 2.901 1.00 0.00 C ATOM 118 CG LYS A 8 -2.175 -8.944 4.194 1.00 0.00 C ATOM 119 CD LYS A 8 -2.092 -10.181 5.078 1.00 0.00 C ATOM 120 CE LYS A 8 -2.991 -10.066 6.300 1.00 0.00 C ATOM 121 NZ LYS A 8 -2.574 -8.959 7.205 1.00 0.00 N ATOM 0 H LYS A 8 -1.044 -6.659 3.450 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.962 -8.239 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.738 -10.058 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.343 -9.279 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.781 -8.082 4.732 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.218 -8.727 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.376 -11.060 4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.061 -10.330 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.019 -9.901 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.976 -11.007 6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.183 -8.951 8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.585 -9.101 7.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.662 -8.051 6.706 1.00 0.00 H new ATOM 135 N GLY A 9 -3.392 -8.454 0.440 1.00 0.00 N ATOM 136 CA GLY A 9 -4.759 -8.363 -0.028 1.00 0.00 C ATOM 137 C GLY A 9 -4.996 -7.191 -0.953 1.00 0.00 C ATOM 138 O GLY A 9 -5.500 -7.365 -2.066 1.00 0.00 O ATOM 0 H GLY A 9 -2.792 -9.061 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.021 -9.285 -0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.425 -8.280 0.831 1.00 0.00 H new ATOM 142 N HIS A 10 -4.636 -6.004 -0.489 1.00 0.00 N ATOM 143 CA HIS A 10 -4.804 -4.772 -1.259 1.00 0.00 C ATOM 144 C HIS A 10 -4.239 -3.581 -0.493 1.00 0.00 C ATOM 145 O HIS A 10 -3.875 -3.709 0.674 1.00 0.00 O ATOM 146 CB HIS A 10 -6.289 -4.511 -1.589 1.00 0.00 C ATOM 147 CG HIS A 10 -7.185 -4.313 -0.391 1.00 0.00 C ATOM 148 ND1 HIS A 10 -8.500 -3.908 -0.500 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.959 -4.476 0.940 1.00 0.00 C ATOM 150 CE1 HIS A 10 -9.040 -3.830 0.702 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.127 -4.170 1.593 1.00 0.00 N ATOM 0 H HIS A 10 -4.219 -5.863 0.431 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.257 -4.896 -2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.354 -3.626 -2.223 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.668 -5.350 -2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.032 -4.788 1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.057 -3.538 0.920 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.267 -4.200 2.603 1.00 0.00 H new ATOM 160 N CYS A 11 -4.193 -2.430 -1.150 1.00 0.00 N ATOM 161 CA CYS A 11 -3.698 -1.204 -0.532 1.00 0.00 C ATOM 162 C CYS A 11 -4.662 -0.717 0.547 1.00 0.00 C ATOM 163 O CYS A 11 -5.802 -1.186 0.640 1.00 0.00 O ATOM 164 CB CYS A 11 -3.535 -0.104 -1.583 1.00 0.00 C ATOM 165 SG CYS A 11 -2.485 -0.562 -3.005 1.00 0.00 S ATOM 0 H CYS A 11 -4.495 -2.318 -2.118 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.731 -1.425 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.521 0.177 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.111 0.778 -1.104 1.00 0.00 H new ATOM 170 N LYS A 12 -4.208 0.244 1.337 1.00 0.00 N ATOM 171 CA LYS A 12 -5.029 0.829 2.387 1.00 0.00 C ATOM 172 C LYS A 12 -5.968 1.862 1.769 1.00 0.00 C ATOM 173 O LYS A 12 -5.750 2.305 0.638 1.00 0.00 O ATOM 174 CB LYS A 12 -4.148 1.489 3.465 1.00 0.00 C ATOM 175 CG LYS A 12 -4.919 1.936 4.703 1.00 0.00 C ATOM 176 CD LYS A 12 -4.080 2.798 5.640 1.00 0.00 C ATOM 177 CE LYS A 12 -4.174 4.285 5.296 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.247 4.684 4.207 1.00 0.00 N ATOM 0 H LYS A 12 -3.269 0.638 1.270 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.612 0.042 2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.371 0.786 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.645 2.353 3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.802 2.496 4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.272 1.057 5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.410 2.643 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.039 2.480 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.196 4.521 5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.955 4.874 6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.123 5.717 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.326 4.223 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.642 4.392 3.290 1.00 0.00 H new ATOM 192 N ARG A 13 -7.001 2.251 2.504 1.00 0.00 N ATOM 193 CA ARG A 13 -7.940 3.245 2.017 1.00 0.00 C ATOM 194 C ARG A 13 -7.197 4.549 1.729 1.00 0.00 C ATOM 195 O ARG A 13 -6.545 5.108 2.613 1.00 0.00 O ATOM 196 CB ARG A 13 -9.070 3.458 3.049 1.00 0.00 C ATOM 197 CG ARG A 13 -9.917 4.710 2.825 1.00 0.00 C ATOM 198 CD ARG A 13 -9.302 5.923 3.509 1.00 0.00 C ATOM 199 NE ARG A 13 -9.868 7.185 3.041 1.00 0.00 N ATOM 200 CZ ARG A 13 -9.187 8.333 3.044 1.00 0.00 C ATOM 201 NH1 ARG A 13 -7.919 8.344 3.421 1.00 0.00 N ATOM 202 NH2 ARG A 13 -9.764 9.461 2.653 1.00 0.00 N ATOM 0 H ARG A 13 -7.207 1.893 3.437 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.397 2.897 1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.725 2.587 3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.629 3.509 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.011 4.901 1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.923 4.544 3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.450 5.841 4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.226 5.926 3.335 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.828 7.190 2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.465 7.477 3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.396 9.219 3.424 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.737 9.457 2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.235 10.333 2.659 1.00 0.00 H new ATOM 216 N GLY A 14 -7.307 5.024 0.494 1.00 0.00 N ATOM 217 CA GLY A 14 -6.651 6.258 0.109 1.00 0.00 C ATOM 218 C GLY A 14 -5.239 6.059 -0.414 1.00 0.00 C ATOM 219 O GLY A 14 -4.539 7.034 -0.686 1.00 0.00 O ATOM 0 H GLY A 14 -7.841 4.574 -0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.247 6.753 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.620 6.927 0.969 1.00 0.00 H new ATOM 223 N ASP A 15 -4.808 4.812 -0.560 1.00 0.00 N ATOM 224 CA ASP A 15 -3.466 4.532 -1.058 1.00 0.00 C ATOM 225 C ASP A 15 -3.462 4.356 -2.567 1.00 0.00 C ATOM 226 O ASP A 15 -4.486 4.517 -3.237 1.00 0.00 O ATOM 227 CB ASP A 15 -2.893 3.270 -0.413 1.00 0.00 C ATOM 228 CG ASP A 15 -2.563 3.454 1.049 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.435 3.912 1.809 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.435 3.121 1.449 1.00 0.00 O ATOM 0 H ASP A 15 -5.363 3.984 -0.343 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.846 5.389 -0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.611 2.456 -0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.992 2.972 -0.949 1.00 0.00 H new ATOM 235 N ARG A 16 -2.300 4.014 -3.087 1.00 0.00 N ATOM 236 CA ARG A 16 -2.111 3.787 -4.508 1.00 0.00 C ATOM 237 C ARG A 16 -0.979 2.790 -4.707 1.00 0.00 C ATOM 238 O ARG A 16 0.103 2.953 -4.144 1.00 0.00 O ATOM 239 CB ARG A 16 -1.806 5.104 -5.233 1.00 0.00 C ATOM 240 CG ARG A 16 -1.410 4.921 -6.690 1.00 0.00 C ATOM 241 CD ARG A 16 -1.258 6.255 -7.405 1.00 0.00 C ATOM 242 NE ARG A 16 -2.552 6.853 -7.741 1.00 0.00 N ATOM 243 CZ ARG A 16 -2.692 8.017 -8.379 1.00 0.00 C ATOM 244 NH1 ARG A 16 -1.621 8.736 -8.700 1.00 0.00 N ATOM 245 NH2 ARG A 16 -3.905 8.463 -8.694 1.00 0.00 N ATOM 0 H ARG A 16 -1.454 3.885 -2.532 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.029 3.381 -4.932 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.684 5.748 -5.182 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.001 5.619 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.471 4.370 -6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.163 4.319 -7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.695 6.942 -6.773 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.678 6.113 -8.317 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.397 6.350 -7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.689 8.399 -8.459 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.731 9.625 -9.188 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.730 7.915 -8.448 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.011 9.353 -9.182 1.00 0.00 H new ATOM 259 N VAL A 17 -1.246 1.748 -5.481 1.00 0.00 N ATOM 260 CA VAL A 17 -0.263 0.704 -5.734 1.00 0.00 C ATOM 261 C VAL A 17 0.927 1.223 -6.535 1.00 0.00 C ATOM 262 O VAL A 17 0.782 2.005 -7.480 1.00 0.00 O ATOM 263 CB VAL A 17 -0.902 -0.507 -6.458 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.531 -0.089 -7.781 1.00 0.00 C ATOM 265 CG2 VAL A 17 0.115 -1.622 -6.673 1.00 0.00 C ATOM 0 H VAL A 17 -2.141 1.603 -5.948 1.00 0.00 H new ATOM 0 HA VAL A 17 0.103 0.377 -4.761 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.693 -0.892 -5.815 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.971 -0.960 -8.266 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.307 0.654 -7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.766 0.339 -8.429 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.364 -2.458 -7.183 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.940 -1.250 -7.281 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.497 -1.957 -5.709 1.00 0.00 H new ATOM 275 N ARG A 18 2.103 0.773 -6.139 1.00 0.00 N ATOM 276 CA ARG A 18 3.346 1.149 -6.789 1.00 0.00 C ATOM 277 C ARG A 18 4.034 -0.071 -7.369 1.00 0.00 C ATOM 278 O ARG A 18 4.691 0.013 -8.408 1.00 0.00 O ATOM 279 CB ARG A 18 4.274 1.887 -5.821 1.00 0.00 C ATOM 280 CG ARG A 18 4.092 3.396 -5.847 1.00 0.00 C ATOM 281 CD ARG A 18 4.957 4.052 -6.923 1.00 0.00 C ATOM 282 NE ARG A 18 4.837 3.396 -8.234 1.00 0.00 N ATOM 283 CZ ARG A 18 3.751 3.443 -9.012 1.00 0.00 C ATOM 284 NH1 ARG A 18 2.699 4.169 -8.653 1.00 0.00 N ATOM 285 NH2 ARG A 18 3.725 2.760 -10.153 1.00 0.00 N ATOM 0 H ARG A 18 2.224 0.133 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 18 3.107 1.830 -7.606 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.095 1.524 -4.809 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.309 1.648 -6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.044 3.633 -6.029 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.348 3.810 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.674 5.100 -7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.000 4.031 -6.606 1.00 0.00 H new ATOM 0 HE ARG A 18 5.640 2.867 -8.574 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.717 4.695 -7.779 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.873 4.201 -9.251 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.532 2.202 -10.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.898 2.794 -10.749 1.00 0.00 H new ATOM 299 N GLY A 19 3.872 -1.199 -6.701 1.00 0.00 N ATOM 300 CA GLY A 19 4.476 -2.427 -7.175 1.00 0.00 C ATOM 301 C GLY A 19 4.014 -3.631 -6.386 1.00 0.00 C ATOM 302 O GLY A 19 3.071 -3.539 -5.603 1.00 0.00 O ATOM 0 H GLY A 19 3.334 -1.289 -5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.230 -2.568 -8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.561 -2.346 -7.109 1.00 0.00 H new ATOM 306 N THR A 20 4.678 -4.756 -6.583 1.00 0.00 N ATOM 307 CA THR A 20 4.337 -5.980 -5.882 1.00 0.00 C ATOM 308 C THR A 20 5.247 -6.177 -4.676 1.00 0.00 C ATOM 309 O THR A 20 6.390 -5.724 -4.677 1.00 0.00 O ATOM 310 CB THR A 20 4.445 -7.198 -6.816 1.00 0.00 C ATOM 311 OG1 THR A 20 5.650 -7.110 -7.587 1.00 0.00 O ATOM 312 CG2 THR A 20 3.243 -7.279 -7.746 1.00 0.00 C ATOM 0 H THR A 20 5.463 -4.847 -7.228 1.00 0.00 H new ATOM 0 HA THR A 20 3.306 -5.892 -5.541 1.00 0.00 H new ATOM 0 HB THR A 20 4.467 -8.100 -6.205 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.717 -7.888 -8.179 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.344 -8.148 -8.396 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.332 -7.371 -7.155 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.192 -6.376 -8.354 1.00 0.00 H new ATOM 320 N CYS A 21 4.739 -6.843 -3.652 1.00 0.00 N ATOM 321 CA CYS A 21 5.517 -7.083 -2.445 1.00 0.00 C ATOM 322 C CYS A 21 5.810 -8.569 -2.282 1.00 0.00 C ATOM 323 O CYS A 21 6.943 -8.966 -2.024 1.00 0.00 O ATOM 324 CB CYS A 21 4.755 -6.556 -1.234 1.00 0.00 C ATOM 325 SG CYS A 21 5.588 -6.811 0.363 1.00 0.00 S ATOM 0 H CYS A 21 3.794 -7.227 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 21 6.468 -6.557 -2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.579 -5.489 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.778 -7.038 -1.199 1.00 0.00 H new ATOM 330 N GLY A 22 4.780 -9.384 -2.443 1.00 0.00 N ATOM 331 CA GLY A 22 4.945 -10.818 -2.315 1.00 0.00 C ATOM 332 C GLY A 22 3.686 -11.571 -2.674 1.00 0.00 C ATOM 333 O GLY A 22 2.867 -11.077 -3.452 1.00 0.00 O ATOM 0 H GLY A 22 3.831 -9.079 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.760 -11.147 -2.960 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.231 -11.059 -1.291 1.00 0.00 H new ATOM 337 N ILE A 23 3.530 -12.760 -2.100 1.00 0.00 N ATOM 338 CA ILE A 23 2.362 -13.604 -2.350 1.00 0.00 C ATOM 339 C ILE A 23 1.075 -12.923 -1.892 1.00 0.00 C ATOM 340 O ILE A 23 0.671 -13.035 -0.739 1.00 0.00 O ATOM 341 CB ILE A 23 2.499 -14.985 -1.665 1.00 0.00 C ATOM 342 CG1 ILE A 23 2.998 -14.832 -0.221 1.00 0.00 C ATOM 343 CG2 ILE A 23 3.437 -15.877 -2.466 1.00 0.00 C ATOM 344 CD1 ILE A 23 3.075 -16.141 0.538 1.00 0.00 C ATOM 0 H ILE A 23 4.205 -13.166 -1.451 1.00 0.00 H new ATOM 0 HA ILE A 23 2.310 -13.758 -3.428 1.00 0.00 H new ATOM 0 HB ILE A 23 1.515 -15.453 -1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.986 -14.371 -0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.335 -14.151 0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.526 -16.846 -1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.038 -16.015 -3.471 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.420 -15.410 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.435 -15.954 1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.085 -16.594 0.583 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.761 -16.818 0.028 1.00 0.00 H new ATOM 356 N ARG A 24 0.457 -12.198 -2.821 1.00 0.00 N ATOM 357 CA ARG A 24 -0.774 -11.451 -2.572 1.00 0.00 C ATOM 358 C ARG A 24 -0.483 -10.217 -1.707 1.00 0.00 C ATOM 359 O ARG A 24 -1.356 -9.700 -1.007 1.00 0.00 O ATOM 360 CB ARG A 24 -1.858 -12.347 -1.940 1.00 0.00 C ATOM 361 CG ARG A 24 -3.230 -11.688 -1.843 1.00 0.00 C ATOM 362 CD ARG A 24 -3.692 -11.153 -3.192 1.00 0.00 C ATOM 363 NE ARG A 24 -4.863 -10.277 -3.072 1.00 0.00 N ATOM 364 CZ ARG A 24 -6.099 -10.695 -2.785 1.00 0.00 C ATOM 365 NH1 ARG A 24 -6.357 -11.991 -2.643 1.00 0.00 N ATOM 366 NH2 ARG A 24 -7.078 -9.807 -2.653 1.00 0.00 N ATOM 0 H ARG A 24 0.800 -12.111 -3.778 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.166 -11.107 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.946 -13.261 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.536 -12.640 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.956 -12.411 -1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.192 -10.872 -1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.876 -10.603 -3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.932 -11.989 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.723 -9.277 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.608 -12.675 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.304 -12.302 -2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.884 -8.813 -2.771 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.024 -10.120 -2.434 1.00 0.00 H new ATOM 380 N PHE A 25 0.741 -9.711 -1.812 1.00 0.00 N ATOM 381 CA PHE A 25 1.130 -8.507 -1.096 1.00 0.00 C ATOM 382 C PHE A 25 1.507 -7.460 -2.121 1.00 0.00 C ATOM 383 O PHE A 25 2.201 -7.761 -3.096 1.00 0.00 O ATOM 384 CB PHE A 25 2.317 -8.723 -0.147 1.00 0.00 C ATOM 385 CG PHE A 25 2.039 -9.558 1.075 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.535 -10.841 0.972 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.302 -9.051 2.339 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.296 -11.604 2.099 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.065 -9.806 3.471 1.00 0.00 C ATOM 390 CZ PHE A 25 1.561 -11.086 3.350 1.00 0.00 C ATOM 0 H PHE A 25 1.479 -10.118 -2.387 1.00 0.00 H new ATOM 0 HA PHE A 25 0.286 -8.198 -0.479 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.125 -9.193 -0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.680 -7.748 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.325 -11.253 -0.004 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.698 -8.051 2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.902 -12.605 2.001 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.273 -9.396 4.448 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.375 -11.680 4.232 1.00 0.00 H new ATOM 400 N LEU A 26 1.055 -6.247 -1.913 1.00 0.00 N ATOM 401 CA LEU A 26 1.347 -5.168 -2.832 1.00 0.00 C ATOM 402 C LEU A 26 2.054 -4.031 -2.133 1.00 0.00 C ATOM 403 O LEU A 26 1.847 -3.774 -0.947 1.00 0.00 O ATOM 404 CB LEU A 26 0.072 -4.648 -3.491 1.00 0.00 C ATOM 405 CG LEU A 26 -0.554 -5.597 -4.506 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.985 -5.184 -4.810 1.00 0.00 C ATOM 407 CD2 LEU A 26 0.271 -5.632 -5.784 1.00 0.00 C ATOM 0 H LEU A 26 0.481 -5.979 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 26 2.005 -5.570 -3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.661 -4.434 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.295 -3.703 -3.987 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.567 -6.599 -4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.416 -5.873 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.574 -5.209 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.993 -4.174 -5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.191 -6.315 -6.497 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.316 -4.632 -6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.281 -5.974 -5.556 1.00 0.00 H new ATOM 419 N TYR A 27 2.868 -3.347 -2.897 1.00 0.00 N ATOM 420 CA TYR A 27 3.603 -2.200 -2.408 1.00 0.00 C ATOM 421 C TYR A 27 2.807 -0.959 -2.775 1.00 0.00 C ATOM 422 O TYR A 27 2.678 -0.635 -3.960 1.00 0.00 O ATOM 423 CB TYR A 27 4.997 -2.160 -3.042 1.00 0.00 C ATOM 424 CG TYR A 27 5.949 -1.184 -2.392 1.00 0.00 C ATOM 425 CD1 TYR A 27 6.161 -1.200 -1.019 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.648 -0.258 -3.154 1.00 0.00 C ATOM 427 CE1 TYR A 27 7.041 -0.317 -0.426 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.532 0.626 -2.568 1.00 0.00 C ATOM 429 CZ TYR A 27 7.725 0.593 -1.203 1.00 0.00 C ATOM 430 OH TYR A 27 8.602 1.472 -0.614 1.00 0.00 O ATOM 0 H TYR A 27 3.042 -3.567 -3.878 1.00 0.00 H new ATOM 0 HA TYR A 27 3.735 -2.255 -1.327 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.432 -3.158 -2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.896 -1.903 -4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.630 -1.914 -0.407 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.498 -0.229 -4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.193 -0.339 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.069 1.339 -3.175 1.00 0.00 H new ATOM 0 HH TYR A 27 9.002 2.045 -1.301 1.00 0.00 H new ATOM 440 N CYS A 28 2.238 -0.295 -1.776 1.00 0.00 N ATOM 441 CA CYS A 28 1.413 0.880 -2.025 1.00 0.00 C ATOM 442 C CYS A 28 1.902 2.095 -1.252 1.00 0.00 C ATOM 443 O CYS A 28 2.736 1.986 -0.351 1.00 0.00 O ATOM 444 CB CYS A 28 -0.042 0.606 -1.634 1.00 0.00 C ATOM 445 SG CYS A 28 -0.687 -1.012 -2.175 1.00 0.00 S ATOM 0 H CYS A 28 2.332 -0.548 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 28 1.484 1.093 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.131 0.673 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.671 1.391 -2.054 1.00 0.00 H new ATOM 450 N CYS A 29 1.354 3.246 -1.611 1.00 0.00 N ATOM 451 CA CYS A 29 1.686 4.508 -0.969 1.00 0.00 C ATOM 452 C CYS A 29 0.406 5.320 -0.780 1.00 0.00 C ATOM 453 O CYS A 29 -0.384 5.462 -1.718 1.00 0.00 O ATOM 454 CB CYS A 29 2.678 5.304 -1.826 1.00 0.00 C ATOM 455 SG CYS A 29 3.996 4.298 -2.589 1.00 0.00 S ATOM 0 H CYS A 29 0.665 3.331 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 29 2.148 4.306 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.127 5.817 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.138 6.073 -1.206 1.00 0.00 H new ATOM 0 HG CYS A 29 4.751 5.058 -3.325 1.00 0.00 H new