USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 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+ -111:sc= 0.0649 (180deg=0) USER MOD Single : A 8 TYR OH : rot -171:sc= 0.955 USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0078) USER MOD Single : A 20 TYR OH : rot -5:sc=0.000324 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.925 -3.405 -1.357 1.00 0.00 N ATOM 2 CA ALA A 1 -7.502 -3.790 -1.343 1.00 0.00 C ATOM 3 C ALA A 1 -7.074 -4.321 0.026 1.00 0.00 C ATOM 4 O ALA A 1 -7.705 -4.018 1.037 1.00 0.00 O ATOM 5 CB ALA A 1 -6.621 -2.613 -1.767 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.458 -4.068 -1.955 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.302 -3.433 -0.388 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.020 -2.442 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.372 -4.598 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.574 -2.917 -1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.892 -2.301 -2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.768 -1.782 -1.078 1.00 0.00 H new ATOM 13 N LEU A 2 -5.997 -5.117 0.050 1.00 0.00 N ATOM 14 CA LEU A 2 -5.449 -5.695 1.271 1.00 0.00 C ATOM 15 C LEU A 2 -4.952 -4.616 2.240 1.00 0.00 C ATOM 16 O LEU A 2 -5.154 -4.735 3.447 1.00 0.00 O ATOM 17 CB LEU A 2 -4.389 -6.765 0.951 1.00 0.00 C ATOM 18 CG LEU A 2 -3.014 -6.275 0.458 1.00 0.00 C ATOM 19 CD1 LEU A 2 -2.071 -7.479 0.356 1.00 0.00 C ATOM 20 CD2 LEU A 2 -3.058 -5.580 -0.910 1.00 0.00 C ATOM 0 H LEU A 2 -5.480 -5.377 -0.790 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.255 -6.208 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.232 -7.362 1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.801 -7.431 0.193 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.667 -5.537 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.093 -7.147 0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.968 -7.945 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.480 -8.203 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.053 -5.263 -1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.441 -6.274 -1.658 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.711 -4.709 -0.855 1.00 0.00 H new ATOM 32 N CYS A 3 -4.324 -3.561 1.708 1.00 0.00 N ATOM 33 CA CYS A 3 -3.916 -2.376 2.452 1.00 0.00 C ATOM 34 C CYS A 3 -5.075 -1.369 2.407 1.00 0.00 C ATOM 35 O CYS A 3 -5.924 -1.473 1.521 1.00 0.00 O ATOM 36 CB CYS A 3 -2.621 -1.835 1.830 1.00 0.00 C ATOM 37 SG CYS A 3 -1.299 -3.070 1.692 1.00 0.00 S ATOM 0 H CYS A 3 -4.081 -3.512 0.719 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.704 -2.592 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.843 -1.442 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.263 -0.999 2.431 1.00 0.00 H new ATOM 42 N PRO A 4 -5.166 -0.408 3.343 1.00 0.00 N ATOM 43 CA PRO A 4 -6.318 0.478 3.438 1.00 0.00 C ATOM 44 C PRO A 4 -6.432 1.393 2.216 1.00 0.00 C ATOM 45 O PRO A 4 -5.427 1.867 1.688 1.00 0.00 O ATOM 46 CB PRO A 4 -6.137 1.263 4.740 1.00 0.00 C ATOM 47 CG PRO A 4 -4.627 1.236 4.961 1.00 0.00 C ATOM 48 CD PRO A 4 -4.236 -0.142 4.428 1.00 0.00 C ATOM 0 HA PRO A 4 -7.252 -0.084 3.453 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.512 2.283 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.673 0.798 5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.124 2.037 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.369 1.351 6.014 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.205 -0.149 4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.311 -0.901 5.206 1.00 0.00 H new ATOM 56 N ALA A 5 -7.676 1.621 1.775 1.00 0.00 N ATOM 57 CA ALA A 5 -8.028 2.346 0.559 1.00 0.00 C ATOM 58 C ALA A 5 -7.362 3.720 0.462 1.00 0.00 C ATOM 59 O ALA A 5 -6.971 4.127 -0.629 1.00 0.00 O ATOM 60 CB ALA A 5 -9.550 2.488 0.481 1.00 0.00 C ATOM 0 H ALA A 5 -8.496 1.288 2.282 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.655 1.766 -0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.819 3.029 -0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.007 1.499 0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.909 3.037 1.351 1.00 0.00 H new ATOM 66 N VAL A 6 -7.236 4.425 1.594 1.00 0.00 N ATOM 67 CA VAL A 6 -6.673 5.768 1.678 1.00 0.00 C ATOM 68 C VAL A 6 -5.274 5.862 1.050 1.00 0.00 C ATOM 69 O VAL A 6 -4.914 6.907 0.508 1.00 0.00 O ATOM 70 CB VAL A 6 -6.692 6.238 3.145 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.634 5.530 4.003 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.515 7.758 3.246 1.00 0.00 C ATOM 0 H VAL A 6 -7.533 4.061 2.499 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.295 6.441 1.088 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.672 5.968 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.691 5.898 5.027 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.817 4.455 3.993 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.642 5.733 3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.533 8.058 4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.561 8.043 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.325 8.255 2.713 1.00 0.00 H new ATOM 82 N CYS A 7 -4.492 4.775 1.118 1.00 0.00 N ATOM 83 CA CYS A 7 -3.157 4.719 0.540 1.00 0.00 C ATOM 84 C CYS A 7 -3.187 4.855 -0.982 1.00 0.00 C ATOM 85 O CYS A 7 -2.297 5.479 -1.556 1.00 0.00 O ATOM 86 CB CYS A 7 -2.442 3.430 0.962 1.00 0.00 C ATOM 87 SG CYS A 7 -1.797 3.445 2.654 1.00 0.00 S ATOM 0 H CYS A 7 -4.776 3.911 1.579 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.596 5.570 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.135 2.595 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.617 3.246 0.274 1.00 0.00 H new ATOM 92 N TYR A 8 -4.204 4.277 -1.630 1.00 0.00 N ATOM 93 CA TYR A 8 -4.341 4.269 -3.079 1.00 0.00 C ATOM 94 C TYR A 8 -5.126 5.501 -3.531 1.00 0.00 C ATOM 95 O TYR A 8 -4.647 6.274 -4.358 1.00 0.00 O ATOM 96 CB TYR A 8 -5.059 2.990 -3.525 1.00 0.00 C ATOM 97 CG TYR A 8 -4.443 1.694 -3.038 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.826 1.161 -1.794 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.496 1.014 -3.826 1.00 0.00 C ATOM 100 CE1 TYR A 8 -4.297 -0.063 -1.358 1.00 0.00 C ATOM 101 CE2 TYR A 8 -2.969 -0.214 -3.389 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.387 -0.764 -2.165 1.00 0.00 C ATOM 103 OH TYR A 8 -2.915 -1.976 -1.754 1.00 0.00 O ATOM 0 H TYR A 8 -4.964 3.796 -1.149 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.351 4.295 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.092 3.034 -3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.088 2.971 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.529 1.696 -1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.174 1.436 -4.767 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.590 -0.467 -0.400 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.242 -0.735 -3.994 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.192 -2.264 -2.349 1.00 0.00 H new ATOM 113 N VAL A 9 -6.340 5.658 -2.990 1.00 0.00 N ATOM 114 CA VAL A 9 -7.311 6.672 -3.364 1.00 0.00 C ATOM 115 C VAL A 9 -7.707 7.473 -2.122 1.00 0.00 C ATOM 116 O VAL A 9 -8.807 7.331 -1.592 1.00 0.00 O ATOM 117 CB VAL A 9 -8.512 6.014 -4.077 1.00 0.00 C ATOM 118 CG1 VAL A 9 -8.115 5.597 -5.499 1.00 0.00 C ATOM 119 CG2 VAL A 9 -9.076 4.784 -3.346 1.00 0.00 C ATOM 0 H VAL A 9 -6.680 5.049 -2.246 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.879 7.376 -4.076 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.297 6.770 -4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.969 5.134 -5.994 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.802 6.476 -6.062 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.292 4.884 -5.453 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.917 4.379 -3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.299 4.025 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.413 5.075 -2.351 1.00 0.00 H new ATOM 129 N GLY A 10 -6.794 8.335 -1.663 1.00 0.00 N ATOM 130 CA GLY A 10 -7.042 9.224 -0.542 1.00 0.00 C ATOM 131 C GLY A 10 -5.959 10.292 -0.475 1.00 0.00 C ATOM 132 O GLY A 10 -6.227 11.458 -0.757 1.00 0.00 O ATOM 0 H GLY A 10 -5.862 8.430 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.020 9.693 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.061 8.655 0.387 1.00 0.00 H new ATOM 136 N GLY A 11 -4.739 9.891 -0.101 1.00 0.00 N ATOM 137 CA GLY A 11 -3.613 10.807 0.021 1.00 0.00 C ATOM 138 C GLY A 11 -2.567 10.294 1.006 1.00 0.00 C ATOM 139 O GLY A 11 -1.371 10.470 0.778 1.00 0.00 O ATOM 0 H GLY A 11 -4.511 8.923 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.152 10.949 -0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.972 11.783 0.348 1.00 0.00 H new ATOM 143 N LYS A 12 -3.017 9.667 2.101 1.00 0.00 N ATOM 144 CA LYS A 12 -2.164 9.139 3.153 1.00 0.00 C ATOM 145 C LYS A 12 -1.548 7.822 2.685 1.00 0.00 C ATOM 146 O LYS A 12 -1.938 6.747 3.135 1.00 0.00 O ATOM 147 CB LYS A 12 -2.965 8.965 4.453 1.00 0.00 C ATOM 148 CG LYS A 12 -3.625 10.258 4.956 1.00 0.00 C ATOM 149 CD LYS A 12 -2.651 11.418 5.217 1.00 0.00 C ATOM 150 CE LYS A 12 -1.513 11.074 6.187 1.00 0.00 C ATOM 151 NZ LYS A 12 -2.018 10.603 7.488 1.00 0.00 N ATOM 0 H LYS A 12 -4.010 9.513 2.276 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.357 9.840 3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.737 8.213 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.302 8.582 5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.365 10.581 4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.164 10.040 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.221 11.738 4.268 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.210 12.265 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.880 10.305 5.744 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.888 11.954 6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.217 10.414 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.629 11.332 7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.565 9.729 7.352 1.00 0.00 H new ATOM 165 N ALA A 13 -0.569 7.931 1.781 1.00 0.00 N ATOM 166 CA ALA A 13 0.190 6.832 1.194 1.00 0.00 C ATOM 167 C ALA A 13 1.211 6.238 2.175 1.00 0.00 C ATOM 168 O ALA A 13 2.338 5.933 1.789 1.00 0.00 O ATOM 169 CB ALA A 13 0.859 7.340 -0.089 1.00 0.00 C ATOM 0 H ALA A 13 -0.272 8.839 1.423 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.490 6.015 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.433 6.533 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.095 7.681 -0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.526 8.168 0.152 1.00 0.00 H new ATOM 175 N LEU A 14 0.812 6.053 3.440 1.00 0.00 N ATOM 176 CA LEU A 14 1.622 5.450 4.484 1.00 0.00 C ATOM 177 C LEU A 14 1.428 3.937 4.395 1.00 0.00 C ATOM 178 O LEU A 14 0.801 3.323 5.256 1.00 0.00 O ATOM 179 CB LEU A 14 1.203 6.045 5.840 1.00 0.00 C ATOM 180 CG LEU A 14 2.063 5.595 7.035 1.00 0.00 C ATOM 181 CD1 LEU A 14 3.523 6.046 6.902 1.00 0.00 C ATOM 182 CD2 LEU A 14 1.471 6.183 8.321 1.00 0.00 C ATOM 0 H LEU A 14 -0.114 6.331 3.766 1.00 0.00 H new ATOM 0 HA LEU A 14 2.685 5.659 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.241 7.132 5.771 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.165 5.774 6.035 1.00 0.00 H new ATOM 0 HG LEU A 14 2.055 4.505 7.062 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.090 5.705 7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.954 5.620 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.564 7.134 6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.073 5.871 9.175 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.470 7.271 8.257 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.449 5.826 8.447 1.00 0.00 H new ATOM 194 N CYS A 15 1.962 3.351 3.318 1.00 0.00 N ATOM 195 CA CYS A 15 1.852 1.937 3.003 1.00 0.00 C ATOM 196 C CYS A 15 3.146 1.486 2.319 1.00 0.00 C ATOM 197 O CYS A 15 3.718 2.258 1.550 1.00 0.00 O ATOM 198 CB CYS A 15 0.659 1.706 2.068 1.00 0.00 C ATOM 199 SG CYS A 15 -0.967 1.583 2.861 1.00 0.00 S ATOM 0 H CYS A 15 2.498 3.872 2.624 1.00 0.00 H new ATOM 0 HA CYS A 15 1.697 1.363 3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.627 2.521 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.836 0.789 1.506 1.00 0.00 H new ATOM 204 N PRO A 16 3.618 0.254 2.576 1.00 0.00 N ATOM 205 CA PRO A 16 4.819 -0.288 1.959 1.00 0.00 C ATOM 206 C PRO A 16 4.601 -0.600 0.475 1.00 0.00 C ATOM 207 O PRO A 16 3.469 -0.680 0.002 1.00 0.00 O ATOM 208 CB PRO A 16 5.144 -1.554 2.757 1.00 0.00 C ATOM 209 CG PRO A 16 3.769 -2.020 3.234 1.00 0.00 C ATOM 210 CD PRO A 16 3.057 -0.701 3.518 1.00 0.00 C ATOM 0 HA PRO A 16 5.641 0.428 1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.633 -2.307 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.812 -1.344 3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.252 -2.605 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.838 -2.645 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.980 -0.799 3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.221 -0.380 4.547 1.00 0.00 H new ATOM 218 N ASP A 17 5.714 -0.778 -0.247 1.00 0.00 N ATOM 219 CA ASP A 17 5.768 -1.031 -1.683 1.00 0.00 C ATOM 220 C ASP A 17 4.839 -2.168 -2.120 1.00 0.00 C ATOM 221 O ASP A 17 4.143 -2.041 -3.126 1.00 0.00 O ATOM 222 CB ASP A 17 7.219 -1.336 -2.070 1.00 0.00 C ATOM 223 CG ASP A 17 7.358 -1.640 -3.559 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.389 -0.663 -4.338 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.430 -2.844 -3.888 1.00 0.00 O ATOM 0 H ASP A 17 6.641 -0.747 0.178 1.00 0.00 H new ATOM 0 HA ASP A 17 5.416 -0.139 -2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.850 -0.485 -1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.578 -2.186 -1.491 1.00 0.00 H new ATOM 230 N VAL A 18 4.842 -3.274 -1.364 1.00 0.00 N ATOM 231 CA VAL A 18 4.081 -4.483 -1.655 1.00 0.00 C ATOM 232 C VAL A 18 2.585 -4.213 -1.856 1.00 0.00 C ATOM 233 O VAL A 18 1.947 -4.912 -2.641 1.00 0.00 O ATOM 234 CB VAL A 18 4.355 -5.544 -0.572 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.864 -5.118 0.817 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.737 -6.898 -0.942 1.00 0.00 C ATOM 0 H VAL A 18 5.393 -3.348 -0.509 1.00 0.00 H new ATOM 0 HA VAL A 18 4.423 -4.876 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 18 5.439 -5.645 -0.526 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.084 -5.905 1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.370 -4.200 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.788 -4.946 0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.950 -7.622 -0.156 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.658 -6.788 -1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.163 -7.248 -1.882 1.00 0.00 H new ATOM 246 N CYS A 19 2.024 -3.204 -1.176 1.00 0.00 N ATOM 247 CA CYS A 19 0.630 -2.807 -1.343 1.00 0.00 C ATOM 248 C CYS A 19 0.330 -2.441 -2.796 1.00 0.00 C ATOM 249 O CYS A 19 -0.713 -2.820 -3.325 1.00 0.00 O ATOM 250 CB CYS A 19 0.315 -1.615 -0.435 1.00 0.00 C ATOM 251 SG CYS A 19 0.389 -1.972 1.335 1.00 0.00 S ATOM 0 H CYS A 19 2.531 -2.641 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 19 0.002 -3.654 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.015 -0.810 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.682 -1.246 -0.676 1.00 0.00 H new ATOM 256 N TYR A 20 1.244 -1.702 -3.432 1.00 0.00 N ATOM 257 CA TYR A 20 1.052 -1.137 -4.757 1.00 0.00 C ATOM 258 C TYR A 20 1.520 -2.119 -5.830 1.00 0.00 C ATOM 259 O TYR A 20 0.796 -2.371 -6.791 1.00 0.00 O ATOM 260 CB TYR A 20 1.813 0.189 -4.850 1.00 0.00 C ATOM 261 CG TYR A 20 1.481 1.171 -3.741 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.233 1.821 -3.724 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.411 1.420 -2.713 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.060 2.758 -2.719 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.120 2.360 -1.711 1.00 0.00 C ATOM 266 CZ TYR A 20 0.893 3.046 -1.726 1.00 0.00 C ATOM 267 OH TYR A 20 0.628 3.989 -0.777 1.00 0.00 O ATOM 0 H TYR A 20 2.153 -1.480 -3.026 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.008 -0.949 -4.926 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.883 -0.016 -4.831 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.595 0.655 -5.811 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.501 1.599 -4.485 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.350 0.887 -2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.018 3.257 -2.709 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.839 2.556 -0.929 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.227 4.424 -0.978 1.00 0.00 H new ATOM 277 N VAL A 21 2.729 -2.668 -5.665 1.00 0.00 N ATOM 278 CA VAL A 21 3.332 -3.588 -6.620 1.00 0.00 C ATOM 279 C VAL A 21 2.615 -4.941 -6.586 1.00 0.00 C ATOM 280 O VAL A 21 2.295 -5.498 -7.634 1.00 0.00 O ATOM 281 CB VAL A 21 4.841 -3.712 -6.341 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.502 -4.739 -7.271 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.524 -2.354 -6.553 1.00 0.00 C ATOM 0 H VAL A 21 3.318 -2.480 -4.854 1.00 0.00 H new ATOM 0 HA VAL A 21 3.217 -3.197 -7.631 1.00 0.00 H new ATOM 0 HB VAL A 21 4.958 -4.043 -5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.567 -4.801 -7.046 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.042 -5.716 -7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.367 -4.431 -8.308 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.591 -2.449 -6.354 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.374 -2.028 -7.582 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.092 -1.619 -5.873 1.00 0.00 H new HETATM 293 N NH2 A 22 2.357 -5.480 -5.393 1.00 0.00 N TER 296 NH2 A 22