USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 hydrogens (2 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 1 ALA N :NH3+ -114:sc= 0.0773 (180deg=0) USER MOD Single : A 8 TYR OH : rot 15:sc= 0.485 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 149:sc= 0.63 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.460 -6.259 0.831 1.00 0.00 N ATOM 2 CA ALA A 1 -7.303 -5.609 0.190 1.00 0.00 C ATOM 3 C ALA A 1 -6.030 -5.765 1.023 1.00 0.00 C ATOM 4 O ALA A 1 -6.097 -6.053 2.217 1.00 0.00 O ATOM 5 CB ALA A 1 -7.595 -4.131 -0.078 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.776 -7.060 0.247 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.186 -6.604 1.773 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.235 -5.573 0.926 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.133 -6.110 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.729 -3.669 -0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.458 -4.044 -0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.806 -3.625 0.864 1.00 0.00 H new ATOM 13 N LEU A 2 -4.871 -5.569 0.384 1.00 0.00 N ATOM 14 CA LEU A 2 -3.569 -5.663 1.032 1.00 0.00 C ATOM 15 C LEU A 2 -3.395 -4.522 2.039 1.00 0.00 C ATOM 16 O LEU A 2 -2.939 -4.750 3.158 1.00 0.00 O ATOM 17 CB LEU A 2 -2.451 -5.641 -0.022 1.00 0.00 C ATOM 18 CG LEU A 2 -2.565 -6.742 -1.091 1.00 0.00 C ATOM 19 CD1 LEU A 2 -1.437 -6.567 -2.115 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.481 -8.146 -0.482 1.00 0.00 C ATOM 0 H LEU A 2 -4.816 -5.338 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.509 -6.607 1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.453 -4.670 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.490 -5.740 0.483 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.540 -6.645 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.512 -7.344 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.523 -5.588 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.473 -6.644 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.566 -8.891 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.525 -8.265 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.292 -8.282 0.233 1.00 0.00 H new ATOM 32 N CYS A 3 -3.766 -3.303 1.632 1.00 0.00 N ATOM 33 CA CYS A 3 -3.741 -2.093 2.443 1.00 0.00 C ATOM 34 C CYS A 3 -5.096 -1.389 2.319 1.00 0.00 C ATOM 35 O CYS A 3 -5.830 -1.656 1.368 1.00 0.00 O ATOM 36 CB CYS A 3 -2.609 -1.185 1.951 1.00 0.00 C ATOM 37 SG CYS A 3 -0.952 -1.618 2.546 1.00 0.00 S ATOM 0 H CYS A 3 -4.106 -3.131 0.686 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.563 -2.335 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.601 -1.201 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.829 -0.161 2.254 1.00 0.00 H new ATOM 42 N PRO A 4 -5.450 -0.494 3.258 1.00 0.00 N ATOM 43 CA PRO A 4 -6.707 0.239 3.216 1.00 0.00 C ATOM 44 C PRO A 4 -6.771 1.188 2.016 1.00 0.00 C ATOM 45 O PRO A 4 -5.745 1.572 1.454 1.00 0.00 O ATOM 46 CB PRO A 4 -6.788 0.999 4.543 1.00 0.00 C ATOM 47 CG PRO A 4 -5.322 1.170 4.938 1.00 0.00 C ATOM 48 CD PRO A 4 -4.699 -0.137 4.452 1.00 0.00 C ATOM 0 HA PRO A 4 -7.554 -0.436 3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.288 1.960 4.426 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.345 0.439 5.294 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.870 2.039 4.459 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.203 1.302 6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.640 -0.010 4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.773 -0.915 5.212 1.00 0.00 H new ATOM 56 N ALA A 5 -8.002 1.556 1.639 1.00 0.00 N ATOM 57 CA ALA A 5 -8.312 2.388 0.484 1.00 0.00 C ATOM 58 C ALA A 5 -7.512 3.690 0.467 1.00 0.00 C ATOM 59 O ALA A 5 -7.039 4.097 -0.591 1.00 0.00 O ATOM 60 CB ALA A 5 -9.814 2.681 0.458 1.00 0.00 C ATOM 0 H ALA A 5 -8.835 1.269 2.153 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.025 1.835 -0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.048 3.304 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.366 1.744 0.390 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.098 3.205 1.371 1.00 0.00 H new ATOM 66 N VAL A 6 -7.363 4.332 1.633 1.00 0.00 N ATOM 67 CA VAL A 6 -6.663 5.600 1.806 1.00 0.00 C ATOM 68 C VAL A 6 -5.292 5.576 1.126 1.00 0.00 C ATOM 69 O VAL A 6 -4.955 6.506 0.398 1.00 0.00 O ATOM 70 CB VAL A 6 -6.544 5.934 3.306 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.768 7.241 3.524 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.930 6.080 3.950 1.00 0.00 C ATOM 0 H VAL A 6 -7.741 3.966 2.507 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.243 6.386 1.323 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.007 5.108 3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.700 7.450 4.592 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.765 7.142 3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.287 8.060 3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.817 6.316 5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.478 6.883 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.481 5.146 3.843 1.00 0.00 H new ATOM 82 N CYS A 7 -4.509 4.514 1.354 1.00 0.00 N ATOM 83 CA CYS A 7 -3.171 4.376 0.794 1.00 0.00 C ATOM 84 C CYS A 7 -3.163 4.314 -0.736 1.00 0.00 C ATOM 85 O CYS A 7 -2.141 4.622 -1.343 1.00 0.00 O ATOM 86 CB CYS A 7 -2.468 3.157 1.397 1.00 0.00 C ATOM 87 SG CYS A 7 -1.689 3.495 2.993 1.00 0.00 S ATOM 0 H CYS A 7 -4.793 3.726 1.936 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.620 5.277 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.193 2.352 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.710 2.802 0.699 1.00 0.00 H new ATOM 92 N TYR A 8 -4.280 3.935 -1.366 1.00 0.00 N ATOM 93 CA TYR A 8 -4.394 3.893 -2.815 1.00 0.00 C ATOM 94 C TYR A 8 -4.880 5.253 -3.312 1.00 0.00 C ATOM 95 O TYR A 8 -4.181 5.904 -4.088 1.00 0.00 O ATOM 96 CB TYR A 8 -5.319 2.743 -3.236 1.00 0.00 C ATOM 97 CG TYR A 8 -4.954 1.382 -2.663 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.613 0.954 -2.628 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.966 0.525 -2.193 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.286 -0.310 -2.108 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.639 -0.740 -1.676 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.300 -1.165 -1.645 1.00 0.00 C ATOM 103 OH TYR A 8 -3.987 -2.408 -1.175 1.00 0.00 O ATOM 0 H TYR A 8 -5.129 3.649 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.424 3.697 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.337 2.987 -2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.317 2.675 -4.324 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.832 1.600 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.998 0.841 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.254 -0.625 -2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.418 -1.387 -1.302 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.023 -2.460 -1.005 1.00 0.00 H new ATOM 113 N VAL A 9 -6.055 5.699 -2.849 1.00 0.00 N ATOM 114 CA VAL A 9 -6.590 7.017 -3.171 1.00 0.00 C ATOM 115 C VAL A 9 -6.030 8.061 -2.198 1.00 0.00 C ATOM 116 O VAL A 9 -6.778 8.696 -1.456 1.00 0.00 O ATOM 117 CB VAL A 9 -8.131 6.993 -3.242 1.00 0.00 C ATOM 118 CG1 VAL A 9 -8.592 6.243 -4.498 1.00 0.00 C ATOM 119 CG2 VAL A 9 -8.809 6.363 -2.017 1.00 0.00 C ATOM 0 H VAL A 9 -6.659 5.149 -2.238 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.261 7.310 -4.168 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.435 8.039 -3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.681 6.233 -4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.202 6.744 -5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.221 5.219 -4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.891 6.386 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.479 5.330 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.540 6.925 -1.123 1.00 0.00 H new ATOM 129 N GLY A 10 -4.702 8.240 -2.224 1.00 0.00 N ATOM 130 CA GLY A 10 -3.986 9.240 -1.444 1.00 0.00 C ATOM 131 C GLY A 10 -2.865 8.609 -0.622 1.00 0.00 C ATOM 132 O GLY A 10 -2.887 8.674 0.606 1.00 0.00 O ATOM 0 H GLY A 10 -4.086 7.674 -2.807 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.569 9.994 -2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.682 9.752 -0.780 1.00 0.00 H new ATOM 136 N GLY A 11 -1.874 8.015 -1.297 1.00 0.00 N ATOM 137 CA GLY A 11 -0.707 7.456 -0.637 1.00 0.00 C ATOM 138 C GLY A 11 0.350 7.052 -1.659 1.00 0.00 C ATOM 139 O GLY A 11 0.398 5.900 -2.084 1.00 0.00 O ATOM 0 H GLY A 11 -1.866 7.913 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.290 8.187 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.999 6.588 -0.046 1.00 0.00 H new ATOM 143 N LYS A 12 1.208 8.005 -2.040 1.00 0.00 N ATOM 144 CA LYS A 12 2.337 7.757 -2.927 1.00 0.00 C ATOM 145 C LYS A 12 3.293 6.750 -2.280 1.00 0.00 C ATOM 146 O LYS A 12 3.670 5.763 -2.909 1.00 0.00 O ATOM 147 CB LYS A 12 3.034 9.089 -3.242 1.00 0.00 C ATOM 148 CG LYS A 12 4.280 8.951 -4.130 1.00 0.00 C ATOM 149 CD LYS A 12 3.963 8.343 -5.502 1.00 0.00 C ATOM 150 CE LYS A 12 5.207 8.368 -6.395 1.00 0.00 C ATOM 151 NZ LYS A 12 4.930 7.774 -7.714 1.00 0.00 N ATOM 0 H LYS A 12 1.133 8.976 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 12 1.992 7.325 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.322 9.752 -3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.320 9.567 -2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.734 9.932 -4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.016 8.328 -3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.614 7.317 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.155 8.900 -5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.547 9.396 -6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.016 7.822 -5.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.791 7.805 -8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.629 6.786 -7.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.174 8.311 -8.185 1.00 0.00 H new ATOM 165 N ALA A 13 3.671 7.006 -1.021 1.00 0.00 N ATOM 166 CA ALA A 13 4.516 6.128 -0.224 1.00 0.00 C ATOM 167 C ALA A 13 4.083 6.178 1.244 1.00 0.00 C ATOM 168 O ALA A 13 4.923 6.227 2.141 1.00 0.00 O ATOM 169 CB ALA A 13 5.984 6.526 -0.413 1.00 0.00 C ATOM 0 H ALA A 13 3.388 7.850 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 13 4.407 5.096 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.618 5.870 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.253 6.434 -1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.126 7.558 -0.091 1.00 0.00 H new ATOM 175 N LEU A 14 2.766 6.160 1.486 1.00 0.00 N ATOM 176 CA LEU A 14 2.196 6.131 2.827 1.00 0.00 C ATOM 177 C LEU A 14 2.329 4.702 3.358 1.00 0.00 C ATOM 178 O LEU A 14 2.965 4.473 4.385 1.00 0.00 O ATOM 179 CB LEU A 14 0.737 6.621 2.764 1.00 0.00 C ATOM 180 CG LEU A 14 0.117 7.090 4.094 1.00 0.00 C ATOM 181 CD1 LEU A 14 0.217 6.063 5.226 1.00 0.00 C ATOM 182 CD2 LEU A 14 0.709 8.427 4.557 1.00 0.00 C ATOM 0 H LEU A 14 2.065 6.165 0.745 1.00 0.00 H new ATOM 0 HA LEU A 14 2.720 6.797 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.683 7.445 2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.122 5.814 2.365 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.943 7.218 3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.242 6.469 6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.301 5.149 4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.265 5.839 5.422 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.246 8.724 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.784 8.319 4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.518 9.190 3.802 1.00 0.00 H new ATOM 194 N CYS A 15 1.754 3.743 2.625 1.00 0.00 N ATOM 195 CA CYS A 15 1.905 2.317 2.867 1.00 0.00 C ATOM 196 C CYS A 15 3.123 1.804 2.086 1.00 0.00 C ATOM 197 O CYS A 15 3.553 2.453 1.132 1.00 0.00 O ATOM 198 CB CYS A 15 0.638 1.594 2.397 1.00 0.00 C ATOM 199 SG CYS A 15 -0.803 1.720 3.491 1.00 0.00 S ATOM 0 H CYS A 15 1.155 3.950 1.826 1.00 0.00 H new ATOM 0 HA CYS A 15 2.053 2.128 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.362 1.987 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.875 0.539 2.262 1.00 0.00 H new ATOM 204 N PRO A 16 3.689 0.647 2.469 1.00 0.00 N ATOM 205 CA PRO A 16 4.808 0.036 1.765 1.00 0.00 C ATOM 206 C PRO A 16 4.411 -0.441 0.363 1.00 0.00 C ATOM 207 O PRO A 16 3.239 -0.690 0.080 1.00 0.00 O ATOM 208 CB PRO A 16 5.270 -1.124 2.653 1.00 0.00 C ATOM 209 CG PRO A 16 4.009 -1.495 3.432 1.00 0.00 C ATOM 210 CD PRO A 16 3.338 -0.140 3.641 1.00 0.00 C ATOM 0 HA PRO A 16 5.611 0.754 1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.638 -1.962 2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.080 -0.824 3.318 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.373 -2.180 2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.245 -1.981 4.379 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.257 -0.246 3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.691 0.337 4.555 1.00 0.00 H new ATOM 218 N ASP A 17 5.416 -0.560 -0.513 1.00 0.00 N ATOM 219 CA ASP A 17 5.252 -0.841 -1.935 1.00 0.00 C ATOM 220 C ASP A 17 4.646 -2.214 -2.227 1.00 0.00 C ATOM 221 O ASP A 17 4.085 -2.405 -3.304 1.00 0.00 O ATOM 222 CB ASP A 17 6.593 -0.673 -2.655 1.00 0.00 C ATOM 223 CG ASP A 17 7.111 0.758 -2.539 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.714 1.578 -3.394 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.890 1.005 -1.593 1.00 0.00 O ATOM 0 H ASP A 17 6.393 -0.459 -0.238 1.00 0.00 H new ATOM 0 HA ASP A 17 4.532 -0.117 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.324 -1.362 -2.232 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.479 -0.936 -3.707 1.00 0.00 H new ATOM 230 N VAL A 18 4.743 -3.163 -1.286 1.00 0.00 N ATOM 231 CA VAL A 18 4.133 -4.484 -1.406 1.00 0.00 C ATOM 232 C VAL A 18 2.633 -4.385 -1.719 1.00 0.00 C ATOM 233 O VAL A 18 2.109 -5.197 -2.479 1.00 0.00 O ATOM 234 CB VAL A 18 4.426 -5.316 -0.143 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.765 -4.744 1.118 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.996 -6.776 -0.329 1.00 0.00 C ATOM 0 H VAL A 18 5.253 -3.029 -0.413 1.00 0.00 H new ATOM 0 HA VAL A 18 4.580 -5.005 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 18 5.506 -5.269 -0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.008 -5.374 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.133 -3.733 1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.684 -4.718 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.215 -7.338 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.926 -6.817 -0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.541 -7.212 -1.166 1.00 0.00 H new ATOM 246 N CYS A 19 1.952 -3.384 -1.148 1.00 0.00 N ATOM 247 CA CYS A 19 0.531 -3.154 -1.360 1.00 0.00 C ATOM 248 C CYS A 19 0.223 -2.553 -2.734 1.00 0.00 C ATOM 249 O CYS A 19 -0.885 -2.743 -3.232 1.00 0.00 O ATOM 250 CB CYS A 19 -0.014 -2.254 -0.251 1.00 0.00 C ATOM 251 SG CYS A 19 -0.312 -3.113 1.310 1.00 0.00 S ATOM 0 H CYS A 19 2.384 -2.707 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 19 0.037 -4.125 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.691 -1.441 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.946 -1.802 -0.589 1.00 0.00 H new ATOM 256 N TYR A 20 1.173 -1.831 -3.341 1.00 0.00 N ATOM 257 CA TYR A 20 0.961 -1.142 -4.608 1.00 0.00 C ATOM 258 C TYR A 20 1.308 -2.071 -5.771 1.00 0.00 C ATOM 259 O TYR A 20 0.487 -2.273 -6.664 1.00 0.00 O ATOM 260 CB TYR A 20 1.812 0.137 -4.667 1.00 0.00 C ATOM 261 CG TYR A 20 1.678 1.097 -3.496 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.438 1.311 -2.862 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.805 1.824 -3.072 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.343 2.202 -1.779 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.714 2.697 -1.977 1.00 0.00 C ATOM 266 CZ TYR A 20 1.484 2.886 -1.326 1.00 0.00 C ATOM 267 OH TYR A 20 1.403 3.730 -0.258 1.00 0.00 O ATOM 0 H TYR A 20 2.112 -1.711 -2.961 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.089 -0.860 -4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.859 -0.154 -4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.556 0.675 -5.580 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.442 0.789 -3.209 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.745 1.710 -3.592 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.609 2.361 -1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.592 3.225 -1.634 1.00 0.00 H new ATOM 0 HH TYR A 20 2.256 3.730 0.224 1.00 0.00 H new ATOM 277 N VAL A 21 2.526 -2.623 -5.751 1.00 0.00 N ATOM 278 CA VAL A 21 3.070 -3.506 -6.776 1.00 0.00 C ATOM 279 C VAL A 21 3.448 -4.864 -6.177 1.00 0.00 C ATOM 280 O VAL A 21 3.304 -5.889 -6.838 1.00 0.00 O ATOM 281 CB VAL A 21 4.259 -2.834 -7.490 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.785 -1.605 -8.277 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.390 -2.416 -6.540 1.00 0.00 C ATOM 0 H VAL A 21 3.182 -2.457 -4.988 1.00 0.00 H new ATOM 0 HA VAL A 21 2.302 -3.690 -7.527 1.00 0.00 H new ATOM 0 HB VAL A 21 4.666 -3.588 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.636 -1.142 -8.775 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.051 -1.911 -9.022 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.331 -0.888 -7.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.192 -1.950 -7.112 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.006 -1.705 -5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.776 -3.295 -6.024 1.00 0.00 H new HETATM 293 N NH2 A 22 3.926 -4.890 -4.931 1.00 0.00 N TER 296 NH2 A 22