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+ -106:sc= 0.0662 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.655 0.462 11.659 1.00 0.00 N ATOM 2 CA ARG A 1 15.575 1.376 10.925 1.00 0.00 C ATOM 3 C ARG A 1 15.262 1.320 9.433 1.00 0.00 C ATOM 4 O ARG A 1 14.801 0.297 8.925 1.00 0.00 O ATOM 5 CB ARG A 1 17.022 0.942 11.173 1.00 0.00 C ATOM 6 CG ARG A 1 17.966 2.098 10.836 1.00 0.00 C ATOM 7 CD ARG A 1 19.407 1.682 11.124 1.00 0.00 C ATOM 8 NE ARG A 1 19.540 1.253 12.513 1.00 0.00 N ATOM 9 CZ ARG A 1 20.736 1.090 13.069 1.00 0.00 C ATOM 10 NH1 ARG A 1 21.816 1.321 12.374 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.829 0.701 14.311 1.00 0.00 N ATOM 0 H1 ARG A 1 13.941 1.022 12.166 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.182 -0.171 10.983 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.199 -0.104 12.341 1.00 0.00 H new ATOM 0 HA ARG A 1 15.441 2.398 11.279 1.00 0.00 H new ATOM 0 HB2 ARG A 1 17.151 0.645 12.214 1.00 0.00 H new ATOM 0 HB3 ARG A 1 17.262 0.072 10.561 1.00 0.00 H new ATOM 0 HG2 ARG A 1 17.859 2.374 9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.706 2.977 11.425 1.00 0.00 H new ATOM 0 HD2 ARG A 1 19.700 0.872 10.456 1.00 0.00 H new ATOM 0 HD3 ARG A 1 20.080 2.516 10.927 1.00 0.00 H new ATOM 0 HE ARG A 1 18.701 1.075 13.066 1.00 0.00 H new ATOM 0 HH11 ARG A 1 21.742 1.627 11.404 1.00 0.00 H new ATOM 0 HH12 ARG A 1 22.734 1.196 12.801 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.984 0.522 14.854 1.00 0.00 H new ATOM 0 HH22 ARG A 1 21.746 0.576 14.739 1.00 0.00 H new ATOM 27 N GLY A 2 15.511 2.424 8.740 1.00 0.00 N ATOM 28 CA GLY A 2 15.251 2.490 7.306 1.00 0.00 C ATOM 29 C GLY A 2 15.920 1.332 6.575 1.00 0.00 C ATOM 30 O GLY A 2 17.141 1.307 6.417 1.00 0.00 O ATOM 0 H GLY A 2 15.890 3.281 9.143 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.176 2.466 7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.619 3.436 6.909 1.00 0.00 H new ATOM 34 N GLY A 3 15.112 0.372 6.131 1.00 0.00 N ATOM 35 CA GLY A 3 15.636 -0.789 5.416 1.00 0.00 C ATOM 36 C GLY A 3 15.619 -0.554 3.910 1.00 0.00 C ATOM 37 O GLY A 3 15.735 0.581 3.448 1.00 0.00 O ATOM 0 H GLY A 3 14.099 0.374 6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.655 -0.994 5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.040 -1.669 5.657 1.00 0.00 H new ATOM 41 N ARG A 4 15.474 -1.635 3.148 1.00 0.00 N ATOM 42 CA ARG A 4 15.444 -1.538 1.693 1.00 0.00 C ATOM 43 C ARG A 4 14.006 -1.406 1.194 1.00 0.00 C ATOM 44 O ARG A 4 13.429 -0.320 1.223 1.00 0.00 O ATOM 45 CB ARG A 4 16.090 -2.782 1.075 1.00 0.00 C ATOM 46 CG ARG A 4 17.616 -2.681 1.195 1.00 0.00 C ATOM 47 CD ARG A 4 18.266 -3.867 0.477 1.00 0.00 C ATOM 48 NE ARG A 4 19.673 -3.585 0.211 1.00 0.00 N ATOM 49 CZ ARG A 4 20.323 -4.198 -0.773 1.00 0.00 C ATOM 50 NH1 ARG A 4 19.704 -5.071 -1.520 1.00 0.00 N ATOM 51 NH2 ARG A 4 21.580 -3.927 -0.993 1.00 0.00 N ATOM 0 H ARG A 4 15.376 -2.583 3.512 1.00 0.00 H new ATOM 0 HA ARG A 4 16.003 -0.651 1.393 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.734 -3.679 1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.802 -2.872 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.964 -1.744 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 4 17.909 -2.673 2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 4 18.177 -4.765 1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.744 -4.065 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 4 20.166 -2.906 0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 4 18.721 -5.283 -1.349 1.00 0.00 H new ATOM 0 HH12 ARG A 4 20.203 -5.541 -2.275 1.00 0.00 H new ATOM 0 HH21 ARG A 4 22.064 -3.245 -0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 4 22.079 -4.398 -1.748 1.00 0.00 H new ATOM 65 N LEU A 5 13.435 -2.519 0.740 1.00 0.00 N ATOM 66 CA LEU A 5 12.059 -2.515 0.238 1.00 0.00 C ATOM 67 C LEU A 5 11.316 -3.755 0.722 1.00 0.00 C ATOM 68 O LEU A 5 11.731 -4.883 0.448 1.00 0.00 O ATOM 69 CB LEU A 5 12.057 -2.476 -1.297 1.00 0.00 C ATOM 70 CG LEU A 5 13.274 -3.241 -1.847 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.887 -3.972 -3.135 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.407 -2.252 -2.151 1.00 0.00 C ATOM 0 H LEU A 5 13.896 -3.428 0.708 1.00 0.00 H new ATOM 0 HA LEU A 5 11.553 -1.628 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.137 -2.918 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.081 -1.442 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 5 13.607 -3.965 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.752 -4.512 -3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.083 -4.677 -2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.551 -3.248 -3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.269 -2.794 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.069 -1.528 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.690 -1.730 -1.237 1.00 0.00 H new ATOM 84 N CYS A 6 10.215 -3.543 1.448 1.00 0.00 N ATOM 85 CA CYS A 6 9.424 -4.657 1.970 1.00 0.00 C ATOM 86 C CYS A 6 8.010 -4.640 1.404 1.00 0.00 C ATOM 87 O CYS A 6 7.175 -3.829 1.809 1.00 0.00 O ATOM 88 CB CYS A 6 9.352 -4.583 3.498 1.00 0.00 C ATOM 89 SG CYS A 6 10.991 -4.209 4.170 1.00 0.00 S ATOM 0 H CYS A 6 9.855 -2.619 1.685 1.00 0.00 H new ATOM 0 HA CYS A 6 9.914 -5.582 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.640 -3.815 3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.991 -5.529 3.901 1.00 0.00 H new ATOM 94 N TYR A 7 7.744 -5.550 0.476 1.00 0.00 N ATOM 95 CA TYR A 7 6.422 -5.646 -0.129 1.00 0.00 C ATOM 96 C TYR A 7 5.479 -6.419 0.786 1.00 0.00 C ATOM 97 O TYR A 7 5.881 -7.398 1.418 1.00 0.00 O ATOM 98 CB TYR A 7 6.520 -6.357 -1.480 1.00 0.00 C ATOM 99 CG TYR A 7 7.131 -5.414 -2.480 1.00 0.00 C ATOM 100 CD1 TYR A 7 8.512 -5.201 -2.480 1.00 0.00 C ATOM 101 CD2 TYR A 7 6.318 -4.744 -3.399 1.00 0.00 C ATOM 102 CE1 TYR A 7 9.083 -4.318 -3.401 1.00 0.00 C ATOM 103 CE2 TYR A 7 6.885 -3.861 -4.320 1.00 0.00 C ATOM 104 CZ TYR A 7 8.270 -3.648 -4.322 1.00 0.00 C ATOM 105 OH TYR A 7 8.832 -2.775 -5.232 1.00 0.00 O ATOM 0 H TYR A 7 8.421 -6.228 0.127 1.00 0.00 H new ATOM 0 HA TYR A 7 6.030 -4.640 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.128 -7.257 -1.390 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.531 -6.672 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.138 -5.719 -1.768 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.251 -4.910 -3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 7 10.150 -4.153 -3.402 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.257 -3.343 -5.030 1.00 0.00 H new ATOM 0 HH TYR A 7 8.128 -2.396 -5.799 1.00 0.00 H new ATOM 115 N CYS A 8 4.226 -5.974 0.858 1.00 0.00 N ATOM 116 CA CYS A 8 3.241 -6.637 1.705 1.00 0.00 C ATOM 117 C CYS A 8 1.831 -6.455 1.151 1.00 0.00 C ATOM 118 O CYS A 8 1.303 -5.344 1.117 1.00 0.00 O ATOM 119 CB CYS A 8 3.314 -6.080 3.132 1.00 0.00 C ATOM 120 SG CYS A 8 4.539 -7.016 4.081 1.00 0.00 S ATOM 0 H CYS A 8 3.873 -5.166 0.345 1.00 0.00 H new ATOM 0 HA CYS A 8 3.470 -7.703 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.585 -5.024 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.337 -6.148 3.611 1.00 0.00 H new ATOM 125 N ARG A 9 1.232 -7.563 0.724 1.00 0.00 N ATOM 126 CA ARG A 9 -0.119 -7.538 0.174 1.00 0.00 C ATOM 127 C ARG A 9 -0.921 -8.722 0.710 1.00 0.00 C ATOM 128 O ARG A 9 -0.613 -9.876 0.410 1.00 0.00 O ATOM 129 CB ARG A 9 -0.059 -7.598 -1.358 1.00 0.00 C ATOM 130 CG ARG A 9 -1.234 -6.818 -1.966 1.00 0.00 C ATOM 131 CD ARG A 9 -0.817 -5.368 -2.221 1.00 0.00 C ATOM 132 NE ARG A 9 -0.165 -4.809 -1.040 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.182 -3.502 -0.796 1.00 0.00 C ATOM 134 NH1 ARG A 9 -0.789 -2.692 -1.619 1.00 0.00 N ATOM 135 NH2 ARG A 9 0.410 -3.029 0.265 1.00 0.00 N ATOM 0 H ARG A 9 1.661 -8.488 0.748 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.609 -6.612 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.885 -7.180 -1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.091 -8.636 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.548 -7.285 -2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.090 -6.847 -1.291 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.139 -5.323 -3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.692 -4.771 -2.477 1.00 0.00 H new ATOM 0 HE ARG A 9 0.313 -5.433 -0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.251 -3.061 -2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.802 -1.689 -1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.886 -3.662 0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.397 -2.026 0.452 1.00 0.00 H new ATOM 149 N ARG A 10 -1.939 -8.429 1.508 1.00 0.00 N ATOM 150 CA ARG A 10 -2.771 -9.480 2.083 1.00 0.00 C ATOM 151 C ARG A 10 -1.933 -10.388 2.980 1.00 0.00 C ATOM 152 O ARG A 10 -1.251 -9.915 3.888 1.00 0.00 O ATOM 153 CB ARG A 10 -3.421 -10.304 0.967 1.00 0.00 C ATOM 154 CG ARG A 10 -4.585 -11.127 1.537 1.00 0.00 C ATOM 155 CD ARG A 10 -5.871 -10.297 1.508 1.00 0.00 C ATOM 156 NE ARG A 10 -6.379 -10.199 0.143 1.00 0.00 N ATOM 157 CZ ARG A 10 -7.645 -9.877 -0.096 1.00 0.00 C ATOM 158 NH1 ARG A 10 -8.460 -9.647 0.898 1.00 0.00 N ATOM 159 NH2 ARG A 10 -8.075 -9.792 -1.326 1.00 0.00 N ATOM 0 H ARG A 10 -2.208 -7.481 1.771 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.553 -9.017 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.782 -9.644 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.683 -10.966 0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.717 -12.039 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.361 -11.431 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.622 -10.755 2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.678 -9.300 1.904 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.751 -10.381 -0.640 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.124 -9.715 1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.432 -9.400 0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.439 -9.973 -2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.047 -9.545 -1.510 1.00 0.00 H new ATOM 173 N ARG A 11 -1.988 -11.693 2.723 1.00 0.00 N ATOM 174 CA ARG A 11 -1.229 -12.651 3.520 1.00 0.00 C ATOM 175 C ARG A 11 0.169 -12.855 2.939 1.00 0.00 C ATOM 176 O ARG A 11 0.839 -13.840 3.247 1.00 0.00 O ATOM 177 CB ARG A 11 -1.965 -13.992 3.561 1.00 0.00 C ATOM 178 CG ARG A 11 -2.109 -14.541 2.139 1.00 0.00 C ATOM 179 CD ARG A 11 -3.094 -15.712 2.141 1.00 0.00 C ATOM 180 NE ARG A 11 -3.040 -16.415 3.419 1.00 0.00 N ATOM 181 CZ ARG A 11 -3.412 -17.686 3.521 1.00 0.00 C ATOM 182 NH1 ARG A 11 -3.831 -18.331 2.467 1.00 0.00 N ATOM 183 NH2 ARG A 11 -3.356 -18.292 4.676 1.00 0.00 N ATOM 0 H ARG A 11 -2.545 -12.108 1.976 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.132 -12.254 4.531 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.417 -14.701 4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.948 -13.865 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.461 -13.757 1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.139 -14.868 1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.105 -15.346 1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.855 -16.399 1.329 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.711 -15.921 4.249 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.873 -17.859 1.564 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.116 -19.307 2.546 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.027 -17.789 5.500 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.642 -19.268 4.754 1.00 0.00 H new ATOM 197 N PHE A 12 0.603 -11.918 2.097 1.00 0.00 N ATOM 198 CA PHE A 12 1.926 -12.005 1.479 1.00 0.00 C ATOM 199 C PHE A 12 2.829 -10.884 1.985 1.00 0.00 C ATOM 200 O PHE A 12 2.395 -9.744 2.135 1.00 0.00 O ATOM 201 CB PHE A 12 1.796 -11.910 -0.043 1.00 0.00 C ATOM 202 CG PHE A 12 3.083 -12.366 -0.690 1.00 0.00 C ATOM 203 CD1 PHE A 12 3.393 -13.729 -0.743 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.964 -11.425 -1.236 1.00 0.00 C ATOM 205 CE1 PHE A 12 4.586 -14.153 -1.342 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.157 -11.848 -1.835 1.00 0.00 C ATOM 207 CZ PHE A 12 5.467 -13.212 -1.887 1.00 0.00 C ATOM 0 H PHE A 12 0.063 -11.096 1.828 1.00 0.00 H new ATOM 0 HA PHE A 12 2.371 -12.963 1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.966 -12.527 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.573 -10.884 -0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.713 -14.454 -0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.724 -10.373 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.826 -15.205 -1.383 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.837 -11.123 -2.256 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.387 -13.539 -2.348 1.00 0.00 H new ATOM 217 N CYS A 13 4.091 -11.220 2.243 1.00 0.00 N ATOM 218 CA CYS A 13 5.050 -10.232 2.729 1.00 0.00 C ATOM 219 C CYS A 13 6.477 -10.685 2.435 1.00 0.00 C ATOM 220 O CYS A 13 6.797 -11.869 2.534 1.00 0.00 O ATOM 221 CB CYS A 13 4.870 -10.021 4.235 1.00 0.00 C ATOM 222 SG CYS A 13 3.608 -8.753 4.518 1.00 0.00 S ATOM 0 H CYS A 13 4.470 -12.159 2.125 1.00 0.00 H new ATOM 0 HA CYS A 13 4.868 -9.289 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.575 -10.956 4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.814 -9.717 4.686 1.00 0.00 H new ATOM 227 N VAL A 14 7.331 -9.732 2.069 1.00 0.00 N ATOM 228 CA VAL A 14 8.722 -10.052 1.761 1.00 0.00 C ATOM 229 C VAL A 14 9.553 -8.780 1.658 1.00 0.00 C ATOM 230 O VAL A 14 9.046 -7.721 1.289 1.00 0.00 O ATOM 231 CB VAL A 14 8.800 -10.822 0.444 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.251 -9.952 -0.689 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.259 -11.179 0.148 1.00 0.00 C ATOM 0 H VAL A 14 7.089 -8.745 1.979 1.00 0.00 H new ATOM 0 HA VAL A 14 9.121 -10.669 2.566 1.00 0.00 H new ATOM 0 HB VAL A 14 8.209 -11.735 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.307 -10.501 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.213 -9.695 -0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.842 -9.040 -0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.316 -11.729 -0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.849 -10.265 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.653 -11.798 0.954 1.00 0.00 H new ATOM 243 N CYS A 15 10.837 -8.893 1.989 1.00 0.00 N ATOM 244 CA CYS A 15 11.734 -7.743 1.933 1.00 0.00 C ATOM 245 C CYS A 15 13.156 -8.176 1.595 1.00 0.00 C ATOM 246 O CYS A 15 13.543 -9.320 1.835 1.00 0.00 O ATOM 247 CB CYS A 15 11.725 -7.011 3.277 1.00 0.00 C ATOM 248 SG CYS A 15 12.261 -5.300 3.037 1.00 0.00 S ATOM 0 H CYS A 15 11.276 -9.761 2.296 1.00 0.00 H new ATOM 0 HA CYS A 15 11.381 -7.073 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.724 -7.032 3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.386 -7.515 3.982 1.00 0.00 H new ATOM 253 N VAL A 16 13.928 -7.248 1.042 1.00 0.00 N ATOM 254 CA VAL A 16 15.309 -7.536 0.676 1.00 0.00 C ATOM 255 C VAL A 16 15.383 -8.790 -0.190 1.00 0.00 C ATOM 256 O VAL A 16 15.466 -8.647 -1.398 1.00 0.00 O ATOM 257 CB VAL A 16 16.151 -7.732 1.938 1.00 0.00 C ATOM 258 CG1 VAL A 16 17.622 -7.884 1.549 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.989 -6.520 2.858 1.00 0.00 C ATOM 260 OXT VAL A 16 15.360 -9.873 0.370 1.00 0.00 O ATOM 0 H VAL A 16 13.624 -6.296 0.838 1.00 0.00 H new ATOM 0 HA VAL A 16 15.700 -6.693 0.106 1.00 0.00 H new ATOM 0 HB VAL A 16 15.817 -8.629 2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.223 -8.024 2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.738 -8.749 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.954 -6.988 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.590 -6.662 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.321 -5.621 2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 16 14.941 -6.412 3.136 1.00 0.00 H new TER 270 VAL A 16