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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 10:sc= 1 USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0453) USER MOD Single : A 20 TYR OH : rot -13:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.546 -3.755 -3.418 1.00 0.00 N ATOM 2 CA ALA A 1 -6.940 -2.950 -2.344 1.00 0.00 C ATOM 3 C ALA A 1 -6.264 -3.845 -1.304 1.00 0.00 C ATOM 4 O ALA A 1 -6.932 -4.402 -0.436 1.00 0.00 O ATOM 5 CB ALA A 1 -7.985 -2.033 -1.700 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.998 -3.125 -4.111 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.808 -4.316 -3.890 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.260 -4.393 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.168 -2.318 -2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.517 -1.447 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.395 -1.362 -2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.788 -2.637 -1.277 1.00 0.00 H new ATOM 13 N LEU A 2 -4.937 -3.985 -1.404 1.00 0.00 N ATOM 14 CA LEU A 2 -4.137 -4.801 -0.500 1.00 0.00 C ATOM 15 C LEU A 2 -4.023 -4.086 0.847 1.00 0.00 C ATOM 16 O LEU A 2 -4.241 -4.692 1.894 1.00 0.00 O ATOM 17 CB LEU A 2 -2.740 -5.038 -1.091 1.00 0.00 C ATOM 18 CG LEU A 2 -2.650 -5.941 -2.336 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.207 -7.345 -2.077 1.00 0.00 C ATOM 20 CD2 LEU A 2 -3.300 -5.336 -3.587 1.00 0.00 C ATOM 0 H LEU A 2 -4.386 -3.525 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.620 -5.769 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.311 -4.069 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.112 -5.471 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.582 -6.022 -2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.121 -7.943 -2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.641 -7.819 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.255 -7.273 -1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.197 -6.029 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.357 -5.153 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.808 -4.395 -3.834 1.00 0.00 H new ATOM 32 N CYS A 3 -3.700 -2.790 0.802 1.00 0.00 N ATOM 33 CA CYS A 3 -3.669 -1.911 1.962 1.00 0.00 C ATOM 34 C CYS A 3 -5.062 -1.291 2.143 1.00 0.00 C ATOM 35 O CYS A 3 -5.911 -1.430 1.263 1.00 0.00 O ATOM 36 CB CYS A 3 -2.625 -0.810 1.718 1.00 0.00 C ATOM 37 SG CYS A 3 -0.917 -1.170 2.207 1.00 0.00 S ATOM 0 H CYS A 3 -3.448 -2.317 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.401 -2.465 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.629 -0.569 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.947 0.086 2.249 1.00 0.00 H new ATOM 42 N PRO A 4 -5.326 -0.593 3.262 1.00 0.00 N ATOM 43 CA PRO A 4 -6.526 0.217 3.425 1.00 0.00 C ATOM 44 C PRO A 4 -6.696 1.230 2.286 1.00 0.00 C ATOM 45 O PRO A 4 -5.717 1.642 1.666 1.00 0.00 O ATOM 46 CB PRO A 4 -6.369 0.912 4.780 1.00 0.00 C ATOM 47 CG PRO A 4 -5.477 -0.051 5.560 1.00 0.00 C ATOM 48 CD PRO A 4 -4.529 -0.565 4.479 1.00 0.00 C ATOM 0 HA PRO A 4 -7.425 -0.399 3.391 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.909 1.895 4.678 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.331 1.059 5.272 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.941 0.452 6.365 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.051 -0.858 6.015 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.664 0.089 4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.150 -1.557 4.725 1.00 0.00 H new ATOM 56 N ALA A 5 -7.948 1.619 2.015 1.00 0.00 N ATOM 57 CA ALA A 5 -8.338 2.449 0.878 1.00 0.00 C ATOM 58 C ALA A 5 -7.510 3.731 0.741 1.00 0.00 C ATOM 59 O ALA A 5 -7.200 4.136 -0.378 1.00 0.00 O ATOM 60 CB ALA A 5 -9.826 2.786 0.984 1.00 0.00 C ATOM 0 H ALA A 5 -8.739 1.354 2.602 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.141 1.868 -0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.120 3.405 0.137 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.409 1.865 0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.011 3.328 1.911 1.00 0.00 H new ATOM 66 N VAL A 6 -7.153 4.362 1.868 1.00 0.00 N ATOM 67 CA VAL A 6 -6.373 5.595 1.906 1.00 0.00 C ATOM 68 C VAL A 6 -5.048 5.477 1.142 1.00 0.00 C ATOM 69 O VAL A 6 -4.587 6.464 0.574 1.00 0.00 O ATOM 70 CB VAL A 6 -6.175 6.046 3.365 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.259 5.102 4.155 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.623 7.475 3.436 1.00 0.00 C ATOM 0 H VAL A 6 -7.406 4.018 2.794 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.937 6.369 1.385 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.163 6.018 3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.154 5.467 5.177 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.693 4.102 4.170 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.278 5.065 3.680 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.494 7.764 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.661 7.519 2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.321 8.159 2.953 1.00 0.00 H new ATOM 82 N CYS A 7 -4.448 4.278 1.101 1.00 0.00 N ATOM 83 CA CYS A 7 -3.201 4.010 0.388 1.00 0.00 C ATOM 84 C CYS A 7 -3.380 3.952 -1.134 1.00 0.00 C ATOM 85 O CYS A 7 -2.454 3.551 -1.833 1.00 0.00 O ATOM 86 CB CYS A 7 -2.600 2.697 0.898 1.00 0.00 C ATOM 87 SG CYS A 7 -2.059 2.736 2.622 1.00 0.00 S ATOM 0 H CYS A 7 -4.827 3.456 1.572 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.526 4.842 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.339 1.905 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.749 2.434 0.270 1.00 0.00 H new ATOM 92 N TYR A 8 -4.546 4.351 -1.655 1.00 0.00 N ATOM 93 CA TYR A 8 -4.818 4.463 -3.078 1.00 0.00 C ATOM 94 C TYR A 8 -5.600 5.755 -3.306 1.00 0.00 C ATOM 95 O TYR A 8 -5.162 6.624 -4.060 1.00 0.00 O ATOM 96 CB TYR A 8 -5.591 3.228 -3.560 1.00 0.00 C ATOM 97 CG TYR A 8 -4.929 1.908 -3.211 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.843 1.436 -3.972 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.362 1.181 -2.086 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.236 0.208 -3.649 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.755 -0.044 -1.767 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.708 -0.542 -2.558 1.00 0.00 C ATOM 103 OH TYR A 8 -3.158 -1.754 -2.260 1.00 0.00 O ATOM 0 H TYR A 8 -5.344 4.610 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.893 4.503 -3.654 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.591 3.247 -3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.711 3.287 -4.642 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.475 2.017 -4.805 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.161 1.565 -1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.408 -0.158 -4.239 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.095 -0.605 -0.909 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.349 -1.887 -2.796 1.00 0.00 H new ATOM 113 N VAL A 9 -6.748 5.881 -2.627 1.00 0.00 N ATOM 114 CA VAL A 9 -7.581 7.071 -2.620 1.00 0.00 C ATOM 115 C VAL A 9 -6.845 8.147 -1.820 1.00 0.00 C ATOM 116 O VAL A 9 -6.970 8.218 -0.598 1.00 0.00 O ATOM 117 CB VAL A 9 -8.965 6.738 -2.029 1.00 0.00 C ATOM 118 CG1 VAL A 9 -9.883 7.968 -2.064 1.00 0.00 C ATOM 119 CG2 VAL A 9 -9.641 5.603 -2.811 1.00 0.00 C ATOM 0 H VAL A 9 -7.127 5.128 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.756 7.443 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.807 6.425 -0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.854 7.709 -1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.436 8.772 -1.480 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.012 8.297 -3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.616 5.389 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.769 5.904 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.019 4.709 -2.766 1.00 0.00 H new ATOM 129 N GLY A 10 -6.058 8.969 -2.521 1.00 0.00 N ATOM 130 CA GLY A 10 -5.166 9.939 -1.910 1.00 0.00 C ATOM 131 C GLY A 10 -3.977 9.232 -1.260 1.00 0.00 C ATOM 132 O GLY A 10 -3.607 9.558 -0.134 1.00 0.00 O ATOM 0 H GLY A 10 -6.028 8.974 -3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.812 10.642 -2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.706 10.519 -1.162 1.00 0.00 H new ATOM 136 N GLY A 11 -3.382 8.270 -1.977 1.00 0.00 N ATOM 137 CA GLY A 11 -2.231 7.513 -1.519 1.00 0.00 C ATOM 138 C GLY A 11 -1.393 7.079 -2.713 1.00 0.00 C ATOM 139 O GLY A 11 -1.485 5.934 -3.146 1.00 0.00 O ATOM 0 H GLY A 11 -3.700 7.998 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.630 8.121 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.559 6.639 -0.956 1.00 0.00 H new ATOM 143 N LYS A 12 -0.578 7.998 -3.242 1.00 0.00 N ATOM 144 CA LYS A 12 0.253 7.752 -4.412 1.00 0.00 C ATOM 145 C LYS A 12 1.321 6.699 -4.105 1.00 0.00 C ATOM 146 O LYS A 12 1.347 5.646 -4.739 1.00 0.00 O ATOM 147 CB LYS A 12 0.867 9.077 -4.887 1.00 0.00 C ATOM 148 CG LYS A 12 1.691 8.895 -6.168 1.00 0.00 C ATOM 149 CD LYS A 12 2.231 10.248 -6.646 1.00 0.00 C ATOM 150 CE LYS A 12 3.012 10.119 -7.959 1.00 0.00 C ATOM 151 NZ LYS A 12 4.229 9.305 -7.802 1.00 0.00 N ATOM 0 H LYS A 12 -0.480 8.940 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.360 7.352 -5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.073 9.802 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.502 9.486 -4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.518 8.210 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.073 8.446 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.402 10.942 -6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.878 10.672 -5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.372 9.670 -8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.284 11.112 -8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.778 9.328 -8.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.805 9.688 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.964 8.323 -7.584 1.00 0.00 H new ATOM 165 N ALA A 13 2.203 6.993 -3.144 1.00 0.00 N ATOM 166 CA ALA A 13 3.319 6.133 -2.778 1.00 0.00 C ATOM 167 C ALA A 13 3.813 6.510 -1.382 1.00 0.00 C ATOM 168 O ALA A 13 4.877 7.109 -1.237 1.00 0.00 O ATOM 169 CB ALA A 13 4.430 6.252 -3.829 1.00 0.00 C ATOM 0 H ALA A 13 2.155 7.850 -2.593 1.00 0.00 H new ATOM 0 HA ALA A 13 2.999 5.091 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.264 5.607 -3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.044 5.948 -4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.773 7.285 -3.881 1.00 0.00 H new ATOM 175 N LEU A 14 3.033 6.156 -0.353 1.00 0.00 N ATOM 176 CA LEU A 14 3.385 6.396 1.042 1.00 0.00 C ATOM 177 C LEU A 14 2.741 5.350 1.957 1.00 0.00 C ATOM 178 O LEU A 14 2.231 5.671 3.029 1.00 0.00 O ATOM 179 CB LEU A 14 3.096 7.851 1.457 1.00 0.00 C ATOM 180 CG LEU A 14 1.630 8.320 1.367 1.00 0.00 C ATOM 181 CD1 LEU A 14 1.490 9.625 2.160 1.00 0.00 C ATOM 182 CD2 LEU A 14 1.178 8.580 -0.077 1.00 0.00 C ATOM 0 H LEU A 14 2.133 5.691 -0.472 1.00 0.00 H new ATOM 0 HA LEU A 14 4.462 6.273 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.433 7.985 2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.702 8.509 0.834 1.00 0.00 H new ATOM 0 HG LEU A 14 1.003 7.526 1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.458 9.973 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.762 9.449 3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.150 10.381 1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.138 8.908 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.804 9.355 -0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.271 7.662 -0.658 1.00 0.00 H new ATOM 194 N CYS A 15 2.796 4.087 1.521 1.00 0.00 N ATOM 195 CA CYS A 15 2.352 2.901 2.242 1.00 0.00 C ATOM 196 C CYS A 15 3.283 1.748 1.836 1.00 0.00 C ATOM 197 O CYS A 15 4.020 1.905 0.862 1.00 0.00 O ATOM 198 CB CYS A 15 0.885 2.609 1.892 1.00 0.00 C ATOM 199 SG CYS A 15 -0.316 3.807 2.532 1.00 0.00 S ATOM 0 H CYS A 15 3.174 3.858 0.602 1.00 0.00 H new ATOM 0 HA CYS A 15 2.401 3.040 3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.789 2.567 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.627 1.621 2.274 1.00 0.00 H new ATOM 204 N PRO A 16 3.289 0.605 2.551 1.00 0.00 N ATOM 205 CA PRO A 16 4.157 -0.528 2.251 1.00 0.00 C ATOM 206 C PRO A 16 4.163 -0.906 0.768 1.00 0.00 C ATOM 207 O PRO A 16 3.103 -1.093 0.173 1.00 0.00 O ATOM 208 CB PRO A 16 3.658 -1.672 3.136 1.00 0.00 C ATOM 209 CG PRO A 16 3.167 -0.921 4.371 1.00 0.00 C ATOM 210 CD PRO A 16 2.533 0.331 3.765 1.00 0.00 C ATOM 0 HA PRO A 16 5.198 -0.281 2.461 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.859 -2.240 2.658 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.452 -2.379 3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.446 -1.506 4.942 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.985 -0.675 5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.479 0.167 3.542 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.586 1.171 4.457 1.00 0.00 H new ATOM 218 N ASP A 17 5.367 -0.994 0.184 1.00 0.00 N ATOM 219 CA ASP A 17 5.602 -1.165 -1.245 1.00 0.00 C ATOM 220 C ASP A 17 4.758 -2.282 -1.859 1.00 0.00 C ATOM 221 O ASP A 17 4.195 -2.095 -2.934 1.00 0.00 O ATOM 222 CB ASP A 17 7.093 -1.414 -1.491 1.00 0.00 C ATOM 223 CG ASP A 17 7.395 -1.586 -2.978 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.408 -0.551 -3.679 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.604 -2.749 -3.387 1.00 0.00 O ATOM 0 H ASP A 17 6.233 -0.945 0.721 1.00 0.00 H new ATOM 0 HA ASP A 17 5.293 -0.245 -1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.672 -0.580 -1.095 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.408 -2.306 -0.949 1.00 0.00 H new ATOM 230 N VAL A 18 4.676 -3.430 -1.176 1.00 0.00 N ATOM 231 CA VAL A 18 3.936 -4.610 -1.610 1.00 0.00 C ATOM 232 C VAL A 18 2.491 -4.293 -2.017 1.00 0.00 C ATOM 233 O VAL A 18 1.965 -4.918 -2.936 1.00 0.00 O ATOM 234 CB VAL A 18 4.016 -5.692 -0.517 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.310 -5.280 0.783 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.447 -7.027 -1.012 1.00 0.00 C ATOM 0 H VAL A 18 5.140 -3.562 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 18 4.404 -4.993 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 18 5.076 -5.812 -0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.400 -6.082 1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.772 -4.375 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.256 -5.090 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.518 -7.770 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.402 -6.895 -1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.016 -7.366 -1.878 1.00 0.00 H new ATOM 246 N CYS A 19 1.848 -3.326 -1.349 1.00 0.00 N ATOM 247 CA CYS A 19 0.473 -2.944 -1.641 1.00 0.00 C ATOM 248 C CYS A 19 0.318 -2.352 -3.042 1.00 0.00 C ATOM 249 O CYS A 19 -0.743 -2.498 -3.648 1.00 0.00 O ATOM 250 CB CYS A 19 -0.045 -1.973 -0.578 1.00 0.00 C ATOM 251 SG CYS A 19 -0.341 -2.741 1.031 1.00 0.00 S ATOM 0 H CYS A 19 2.273 -2.790 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.129 -3.852 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.675 -1.164 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.973 -1.523 -0.932 1.00 0.00 H new ATOM 256 N TYR A 20 1.366 -1.699 -3.556 1.00 0.00 N ATOM 257 CA TYR A 20 1.406 -1.169 -4.909 1.00 0.00 C ATOM 258 C TYR A 20 1.962 -2.240 -5.847 1.00 0.00 C ATOM 259 O TYR A 20 1.323 -2.593 -6.837 1.00 0.00 O ATOM 260 CB TYR A 20 2.263 0.103 -4.933 1.00 0.00 C ATOM 261 CG TYR A 20 1.742 1.205 -4.030 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.594 1.927 -4.403 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.387 1.499 -2.813 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.111 2.957 -3.581 1.00 0.00 C ATOM 265 CE2 TYR A 20 1.911 2.542 -1.999 1.00 0.00 C ATOM 266 CZ TYR A 20 0.777 3.276 -2.384 1.00 0.00 C ATOM 267 OH TYR A 20 0.329 4.299 -1.599 1.00 0.00 O ATOM 0 H TYR A 20 2.221 -1.525 -3.028 1.00 0.00 H new ATOM 0 HA TYR A 20 0.404 -0.905 -5.247 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.280 -0.149 -4.634 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.314 0.477 -5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.083 1.688 -5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.247 0.923 -2.505 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.774 3.506 -3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.418 2.779 -1.076 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.321 4.835 -2.099 1.00 0.00 H new ATOM 277 N VAL A 21 3.151 -2.761 -5.522 1.00 0.00 N ATOM 278 CA VAL A 21 3.831 -3.808 -6.267 1.00 0.00 C ATOM 279 C VAL A 21 3.249 -5.158 -5.835 1.00 0.00 C ATOM 280 O VAL A 21 3.889 -5.935 -5.129 1.00 0.00 O ATOM 281 CB VAL A 21 5.354 -3.702 -6.040 1.00 0.00 C ATOM 282 CG1 VAL A 21 6.117 -4.671 -6.955 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.860 -2.281 -6.329 1.00 0.00 C ATOM 0 H VAL A 21 3.677 -2.450 -4.705 1.00 0.00 H new ATOM 0 HA VAL A 21 3.672 -3.703 -7.340 1.00 0.00 H new ATOM 0 HB VAL A 21 5.534 -3.955 -4.995 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.188 -4.575 -6.774 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.803 -5.693 -6.744 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.902 -4.433 -7.997 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.936 -2.237 -6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.644 -2.022 -7.365 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.360 -1.575 -5.666 1.00 0.00 H new HETATM 293 N NH2 A 22 2.013 -5.436 -6.256 1.00 0.00 N TER 296 NH2 A 22