USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 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 Single : A 1 ARG N :NH3+ 179:sc= -2.53 (180deg=-2.57) USER MOD Single : A 7 TYR OH : rot 30:sc= -0.0284 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 17.116 -1.142 6.796 1.00 0.00 N ATOM 2 CA ARG A 1 18.090 -0.133 7.303 1.00 0.00 C ATOM 3 C ARG A 1 19.191 0.070 6.267 1.00 0.00 C ATOM 4 O ARG A 1 20.069 0.914 6.438 1.00 0.00 O ATOM 5 CB ARG A 1 18.698 -0.626 8.621 1.00 0.00 C ATOM 6 CG ARG A 1 19.137 -2.092 8.478 1.00 0.00 C ATOM 7 CD ARG A 1 18.031 -3.024 8.985 1.00 0.00 C ATOM 8 NE ARG A 1 17.831 -2.844 10.422 1.00 0.00 N ATOM 9 CZ ARG A 1 16.748 -2.238 10.912 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.836 -1.762 10.108 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.601 -2.114 12.202 1.00 0.00 N ATOM 0 H1 ARG A 1 16.373 -1.295 7.507 1.00 0.00 H new ATOM 0 H2 ARG A 1 16.685 -0.797 5.915 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.609 -2.039 6.612 1.00 0.00 H new ATOM 0 HA ARG A 1 17.580 0.815 7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 1 19.553 -0.006 8.892 1.00 0.00 H new ATOM 0 HB3 ARG A 1 17.969 -0.532 9.426 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.360 -2.313 7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 1 20.054 -2.262 9.042 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.102 -2.819 8.454 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.296 -4.060 8.775 1.00 0.00 H new ATOM 0 HE ARG A 1 18.539 -3.192 11.068 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.949 -1.852 9.098 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.011 -1.300 10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.313 -2.480 12.834 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.774 -1.651 12.579 1.00 0.00 H new ATOM 27 N GLY A 2 19.137 -0.711 5.191 1.00 0.00 N ATOM 28 CA GLY A 2 20.134 -0.613 4.128 1.00 0.00 C ATOM 29 C GLY A 2 19.473 -0.596 2.753 1.00 0.00 C ATOM 30 O GLY A 2 19.544 -1.571 2.007 1.00 0.00 O ATOM 0 H GLY A 2 18.417 -1.416 5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 2 20.725 0.293 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 2 20.823 -1.455 4.193 1.00 0.00 H new ATOM 34 N GLY A 3 18.834 0.521 2.425 1.00 0.00 N ATOM 35 CA GLY A 3 18.167 0.664 1.135 1.00 0.00 C ATOM 36 C GLY A 3 17.410 -0.605 0.753 1.00 0.00 C ATOM 37 O GLY A 3 17.452 -1.039 -0.398 1.00 0.00 O ATOM 0 H GLY A 3 18.763 1.338 3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.474 1.505 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.905 0.894 0.366 1.00 0.00 H new ATOM 41 N ARG A 4 16.712 -1.193 1.721 1.00 0.00 N ATOM 42 CA ARG A 4 15.941 -2.407 1.469 1.00 0.00 C ATOM 43 C ARG A 4 14.489 -2.051 1.174 1.00 0.00 C ATOM 44 O ARG A 4 14.051 -0.933 1.451 1.00 0.00 O ATOM 45 CB ARG A 4 16.009 -3.330 2.689 1.00 0.00 C ATOM 46 CG ARG A 4 17.445 -3.383 3.212 1.00 0.00 C ATOM 47 CD ARG A 4 17.589 -4.545 4.196 1.00 0.00 C ATOM 48 NE ARG A 4 18.970 -4.651 4.652 1.00 0.00 N ATOM 49 CZ ARG A 4 19.926 -5.108 3.849 1.00 0.00 C ATOM 50 NH1 ARG A 4 19.638 -5.468 2.628 1.00 0.00 N ATOM 51 NH2 ARG A 4 21.154 -5.197 4.282 1.00 0.00 N ATOM 0 H ARG A 4 16.664 -0.851 2.681 1.00 0.00 H new ATOM 0 HA ARG A 4 16.364 -2.921 0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.340 -2.968 3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.672 -4.331 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 4 18.141 -3.507 2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 4 17.699 -2.444 3.703 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.927 -4.393 5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.284 -5.476 3.718 1.00 0.00 H new ATOM 0 HE ARG A 4 19.207 -4.370 5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 4 18.679 -5.399 2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 4 20.372 -5.818 2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 4 21.380 -4.916 5.236 1.00 0.00 H new ATOM 0 HH22 ARG A 4 21.888 -5.548 3.666 1.00 0.00 H new ATOM 65 N LEU A 5 13.739 -3.000 0.618 1.00 0.00 N ATOM 66 CA LEU A 5 12.333 -2.755 0.302 1.00 0.00 C ATOM 67 C LEU A 5 11.497 -3.989 0.623 1.00 0.00 C ATOM 68 O LEU A 5 11.737 -5.070 0.087 1.00 0.00 O ATOM 69 CB LEU A 5 12.172 -2.375 -1.179 1.00 0.00 C ATOM 70 CG LEU A 5 13.074 -3.257 -2.065 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.417 -3.458 -3.433 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.434 -2.575 -2.269 1.00 0.00 C ATOM 0 H LEU A 5 14.075 -3.933 0.380 1.00 0.00 H new ATOM 0 HA LEU A 5 11.981 -1.924 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.131 -2.493 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.428 -1.325 -1.321 1.00 0.00 H new ATOM 0 HG LEU A 5 13.214 -4.220 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.058 -4.082 -4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.450 -3.945 -3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.274 -2.490 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.066 -3.204 -2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.288 -1.610 -2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.915 -2.426 -1.302 1.00 0.00 H new ATOM 84 N CYS A 6 10.523 -3.828 1.523 1.00 0.00 N ATOM 85 CA CYS A 6 9.676 -4.949 1.928 1.00 0.00 C ATOM 86 C CYS A 6 8.287 -4.864 1.309 1.00 0.00 C ATOM 87 O CYS A 6 7.555 -3.898 1.516 1.00 0.00 O ATOM 88 CB CYS A 6 9.549 -4.989 3.452 1.00 0.00 C ATOM 89 SG CYS A 6 11.189 -4.792 4.195 1.00 0.00 S ATOM 0 H CYS A 6 10.304 -2.942 1.979 1.00 0.00 H new ATOM 0 HA CYS A 6 10.152 -5.861 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.885 -4.195 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.106 -5.934 3.767 1.00 0.00 H new ATOM 94 N TYR A 7 7.933 -5.905 0.560 1.00 0.00 N ATOM 95 CA TYR A 7 6.629 -5.978 -0.083 1.00 0.00 C ATOM 96 C TYR A 7 5.635 -6.696 0.823 1.00 0.00 C ATOM 97 O TYR A 7 5.989 -7.665 1.502 1.00 0.00 O ATOM 98 CB TYR A 7 6.747 -6.729 -1.405 1.00 0.00 C ATOM 99 CG TYR A 7 7.529 -5.886 -2.372 1.00 0.00 C ATOM 100 CD1 TYR A 7 7.001 -4.671 -2.816 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.786 -6.311 -2.815 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.725 -3.876 -3.704 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.511 -5.518 -3.707 1.00 0.00 C ATOM 104 CZ TYR A 7 8.983 -4.298 -4.154 1.00 0.00 C ATOM 105 OH TYR A 7 9.700 -3.512 -5.033 1.00 0.00 O ATOM 0 H TYR A 7 8.534 -6.710 0.385 1.00 0.00 H new ATOM 0 HA TYR A 7 6.273 -4.965 -0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.244 -7.687 -1.252 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.757 -6.944 -1.807 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.030 -4.347 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.194 -7.249 -2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.316 -2.936 -4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.480 -5.845 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 7 9.479 -2.569 -4.883 1.00 0.00 H new ATOM 115 N CYS A 8 4.393 -6.221 0.830 1.00 0.00 N ATOM 116 CA CYS A 8 3.354 -6.831 1.655 1.00 0.00 C ATOM 117 C CYS A 8 1.993 -6.708 0.982 1.00 0.00 C ATOM 118 O CYS A 8 1.523 -5.605 0.702 1.00 0.00 O ATOM 119 CB CYS A 8 3.319 -6.164 3.034 1.00 0.00 C ATOM 120 SG CYS A 8 4.526 -6.962 4.123 1.00 0.00 S ATOM 0 H CYS A 8 4.082 -5.421 0.278 1.00 0.00 H new ATOM 0 HA CYS A 8 3.586 -7.889 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.544 -5.101 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.320 -6.242 3.462 1.00 0.00 H new ATOM 125 N ARG A 9 1.366 -7.851 0.723 1.00 0.00 N ATOM 126 CA ARG A 9 0.059 -7.871 0.079 1.00 0.00 C ATOM 127 C ARG A 9 -0.865 -8.863 0.779 1.00 0.00 C ATOM 128 O ARG A 9 -0.553 -10.048 0.888 1.00 0.00 O ATOM 129 CB ARG A 9 0.216 -8.267 -1.396 1.00 0.00 C ATOM 130 CG ARG A 9 -0.967 -7.727 -2.210 1.00 0.00 C ATOM 131 CD ARG A 9 -0.628 -6.342 -2.771 1.00 0.00 C ATOM 132 NE ARG A 9 -0.519 -5.370 -1.688 1.00 0.00 N ATOM 133 CZ ARG A 9 -1.601 -4.812 -1.155 1.00 0.00 C ATOM 134 NH1 ARG A 9 -2.785 -5.132 -1.599 1.00 0.00 N ATOM 135 NH2 ARG A 9 -1.478 -3.943 -0.186 1.00 0.00 N ATOM 0 H ARG A 9 1.741 -8.772 0.949 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.379 -6.875 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.151 -7.870 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.266 -9.352 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.201 -8.412 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.855 -7.666 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.310 -6.386 -3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.399 -6.028 -3.474 1.00 0.00 H new ATOM 0 HE ARG A 9 0.403 -5.115 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.880 -5.810 -2.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.616 -4.704 -1.190 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.552 -3.693 0.161 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.308 -3.515 0.223 1.00 0.00 H new ATOM 149 N ARG A 10 -2.001 -8.368 1.254 1.00 0.00 N ATOM 150 CA ARG A 10 -2.964 -9.219 1.944 1.00 0.00 C ATOM 151 C ARG A 10 -2.257 -10.104 2.969 1.00 0.00 C ATOM 152 O ARG A 10 -1.725 -9.611 3.964 1.00 0.00 O ATOM 153 CB ARG A 10 -3.708 -10.087 0.922 1.00 0.00 C ATOM 154 CG ARG A 10 -4.878 -10.805 1.603 1.00 0.00 C ATOM 155 CD ARG A 10 -5.890 -11.257 0.546 1.00 0.00 C ATOM 156 NE ARG A 10 -6.834 -10.183 0.260 1.00 0.00 N ATOM 157 CZ ARG A 10 -8.040 -10.439 -0.235 1.00 0.00 C ATOM 158 NH1 ARG A 10 -8.395 -11.671 -0.480 1.00 0.00 N ATOM 159 NH2 ARG A 10 -8.867 -9.461 -0.478 1.00 0.00 N ATOM 0 H ARG A 10 -2.277 -7.389 1.176 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.680 -8.588 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.076 -9.467 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.026 -10.817 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.513 -11.666 2.163 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.359 -10.139 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.369 -11.545 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.426 -12.138 0.899 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.563 -9.217 0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.747 -12.436 -0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.321 -11.869 -0.860 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.588 -8.498 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.793 -9.658 -0.858 1.00 0.00 H new ATOM 173 N ARG A 11 -2.261 -11.413 2.726 1.00 0.00 N ATOM 174 CA ARG A 11 -1.624 -12.358 3.638 1.00 0.00 C ATOM 175 C ARG A 11 -0.252 -12.773 3.117 1.00 0.00 C ATOM 176 O ARG A 11 0.108 -13.950 3.160 1.00 0.00 O ATOM 177 CB ARG A 11 -2.510 -13.596 3.802 1.00 0.00 C ATOM 178 CG ARG A 11 -2.756 -14.246 2.433 1.00 0.00 C ATOM 179 CD ARG A 11 -4.069 -15.035 2.464 1.00 0.00 C ATOM 180 NE ARG A 11 -4.273 -15.619 3.784 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.200 -16.547 3.987 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.952 -16.946 2.995 1.00 0.00 N ATOM 183 NH2 ARG A 11 -5.362 -17.064 5.174 1.00 0.00 N ATOM 0 H ARG A 11 -2.696 -11.841 1.909 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.494 -11.871 4.604 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.032 -14.310 4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.460 -13.317 4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.799 -13.480 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.928 -14.909 2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.903 -14.378 2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.047 -15.821 1.710 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.694 -15.309 4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.826 -16.544 2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.665 -17.659 3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.775 -16.755 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.075 -17.777 5.327 1.00 0.00 H new ATOM 197 N PHE A 12 0.514 -11.800 2.628 1.00 0.00 N ATOM 198 CA PHE A 12 1.851 -12.074 2.104 1.00 0.00 C ATOM 199 C PHE A 12 2.810 -10.951 2.490 1.00 0.00 C ATOM 200 O PHE A 12 2.429 -9.780 2.515 1.00 0.00 O ATOM 201 CB PHE A 12 1.795 -12.212 0.576 1.00 0.00 C ATOM 202 CG PHE A 12 2.884 -13.149 0.107 1.00 0.00 C ATOM 203 CD1 PHE A 12 2.735 -14.533 0.277 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.040 -12.640 -0.498 1.00 0.00 C ATOM 205 CE1 PHE A 12 3.741 -15.403 -0.158 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.046 -13.511 -0.933 1.00 0.00 C ATOM 207 CZ PHE A 12 4.894 -14.893 -0.762 1.00 0.00 C ATOM 0 H PHE A 12 0.234 -10.820 2.583 1.00 0.00 H new ATOM 0 HA PHE A 12 2.213 -13.008 2.534 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.820 -12.592 0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.917 -11.235 0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.844 -14.927 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.156 -11.574 -0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.627 -16.469 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.937 -13.118 -1.399 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.669 -15.566 -1.098 1.00 0.00 H new ATOM 217 N CYS A 13 4.054 -11.313 2.794 1.00 0.00 N ATOM 218 CA CYS A 13 5.055 -10.321 3.178 1.00 0.00 C ATOM 219 C CYS A 13 6.465 -10.867 2.971 1.00 0.00 C ATOM 220 O CYS A 13 6.761 -12.003 3.339 1.00 0.00 O ATOM 221 CB CYS A 13 4.859 -9.927 4.645 1.00 0.00 C ATOM 222 SG CYS A 13 3.591 -8.640 4.756 1.00 0.00 S ATOM 0 H CYS A 13 4.391 -12.276 2.782 1.00 0.00 H new ATOM 0 HA CYS A 13 4.930 -9.441 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.562 -10.797 5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.798 -9.566 5.065 1.00 0.00 H new ATOM 227 N VAL A 14 7.329 -10.047 2.381 1.00 0.00 N ATOM 228 CA VAL A 14 8.705 -10.461 2.130 1.00 0.00 C ATOM 229 C VAL A 14 9.562 -9.258 1.758 1.00 0.00 C ATOM 230 O VAL A 14 9.085 -8.319 1.119 1.00 0.00 O ATOM 231 CB VAL A 14 8.741 -11.498 1.006 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.351 -10.838 -0.317 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.152 -12.076 0.891 1.00 0.00 C ATOM 0 H VAL A 14 7.104 -9.102 2.071 1.00 0.00 H new ATOM 0 HA VAL A 14 9.108 -10.907 3.039 1.00 0.00 H new ATOM 0 HB VAL A 14 8.036 -12.298 1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.378 -11.580 -1.115 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.344 -10.428 -0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.053 -10.035 -0.544 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.178 -12.815 0.090 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.856 -11.275 0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.428 -12.551 1.832 1.00 0.00 H new ATOM 243 N CYS A 15 10.830 -9.281 2.173 1.00 0.00 N ATOM 244 CA CYS A 15 11.738 -8.169 1.887 1.00 0.00 C ATOM 245 C CYS A 15 12.981 -8.641 1.136 1.00 0.00 C ATOM 246 O CYS A 15 13.395 -9.794 1.263 1.00 0.00 O ATOM 247 CB CYS A 15 12.150 -7.487 3.197 1.00 0.00 C ATOM 248 SG CYS A 15 12.437 -5.722 2.905 1.00 0.00 S ATOM 0 H CYS A 15 11.247 -10.047 2.702 1.00 0.00 H new ATOM 0 HA CYS A 15 11.211 -7.458 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.370 -7.619 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.054 -7.952 3.591 1.00 0.00 H new ATOM 253 N VAL A 16 13.563 -7.724 0.356 1.00 0.00 N ATOM 254 CA VAL A 16 14.762 -8.015 -0.431 1.00 0.00 C ATOM 255 C VAL A 16 14.852 -9.501 -0.785 1.00 0.00 C ATOM 256 O VAL A 16 13.810 -10.113 -0.957 1.00 0.00 O ATOM 257 CB VAL A 16 16.009 -7.566 0.347 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.410 -8.629 1.383 1.00 0.00 C ATOM 259 CG2 VAL A 16 17.168 -7.330 -0.632 1.00 0.00 C ATOM 260 OXT VAL A 16 15.959 -10.001 -0.892 1.00 0.00 O ATOM 0 H VAL A 16 13.219 -6.769 0.254 1.00 0.00 H new ATOM 0 HA VAL A 16 14.703 -7.461 -1.368 1.00 0.00 H new ATOM 0 HB VAL A 16 15.781 -6.639 0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.295 -8.294 1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 16 15.590 -8.780 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 16 16.630 -9.568 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 16 18.052 -7.012 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 16 17.387 -8.255 -1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.889 -6.556 -1.347 1.00 0.00 H new TER 270 VAL A 16