USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0395 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.613 1.975 -3.831 1.00 0.00 N ATOM 2 CA CYS A 1 -1.918 2.544 -4.059 1.00 0.00 C ATOM 3 C CYS A 1 -2.834 1.488 -4.601 1.00 0.00 C ATOM 4 O CYS A 1 -3.253 1.522 -5.759 1.00 0.00 O ATOM 5 CB CYS A 1 -1.886 3.784 -4.996 1.00 0.00 C ATOM 6 SG CYS A 1 -3.344 4.851 -4.783 1.00 0.00 S ATOM 0 H3 CYS A 1 0.024 2.706 -3.455 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.292 2.902 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.984 4.362 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.831 3.452 -6.033 1.00 0.00 H new ATOM 11 N VAL A 2 -3.188 0.533 -3.719 1.00 0.00 N ATOM 12 CA VAL A 2 -4.285 -0.385 -3.888 1.00 0.00 C ATOM 13 C VAL A 2 -5.095 -0.146 -2.642 1.00 0.00 C ATOM 14 O VAL A 2 -4.866 0.839 -1.939 1.00 0.00 O ATOM 15 CB VAL A 2 -3.859 -1.845 -4.029 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.235 -2.035 -5.427 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.871 -2.241 -2.911 1.00 0.00 C ATOM 0 H VAL A 2 -2.686 0.391 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.831 -0.211 -4.815 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.726 -2.498 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.923 -3.072 -5.548 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.971 -1.785 -6.191 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.369 -1.382 -5.531 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.583 -3.285 -3.033 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.984 -1.610 -2.969 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.348 -2.108 -1.940 1.00 0.00 H new ATOM 27 N TRP A 3 -6.076 -1.024 -2.334 1.00 0.00 N ATOM 28 CA TRP A 3 -6.828 -0.904 -1.116 1.00 0.00 C ATOM 29 C TRP A 3 -6.977 -2.285 -0.553 1.00 0.00 C ATOM 30 O TRP A 3 -7.014 -3.273 -1.287 1.00 0.00 O ATOM 31 CB TRP A 3 -8.203 -0.221 -1.311 1.00 0.00 C ATOM 32 CG TRP A 3 -8.863 0.217 -0.018 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.977 -0.289 0.589 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.338 1.224 0.865 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.194 0.342 1.792 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.194 1.274 1.985 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.217 2.051 0.777 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -8.946 2.155 3.035 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -6.965 2.932 1.837 1.00 0.00 C ATOM 40 CH2 TRP A 3 -7.817 2.983 2.949 1.00 0.00 C ATOM 0 H TRP A 3 -6.346 -1.811 -2.924 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.292 -0.253 -0.425 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.077 0.649 -1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.869 -0.909 -1.832 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.599 -1.073 0.182 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.964 0.153 2.433 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.564 2.013 -0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.604 2.199 3.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.102 3.581 1.797 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.601 3.671 3.753 1.00 0.00 H new ATOM 51 N GLY A 4 -7.037 -2.363 0.798 1.00 0.00 N ATOM 52 CA GLY A 4 -7.144 -3.595 1.534 1.00 0.00 C ATOM 53 C GLY A 4 -5.770 -4.149 1.748 1.00 0.00 C ATOM 54 O GLY A 4 -5.543 -5.342 1.549 1.00 0.00 O ATOM 0 H GLY A 4 -7.010 -1.538 1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.634 -3.421 2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.758 -4.310 0.986 1.00 0.00 H new ATOM 58 N GLY A 5 -4.822 -3.274 2.154 1.00 0.00 N ATOM 59 CA GLY A 5 -3.438 -3.628 2.320 1.00 0.00 C ATOM 60 C GLY A 5 -3.004 -3.276 3.702 1.00 0.00 C ATOM 61 O GLY A 5 -3.690 -2.562 4.432 1.00 0.00 O ATOM 0 H GLY A 5 -5.023 -2.298 2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.299 -4.695 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.825 -3.101 1.588 1.00 0.00 H new ATOM 65 N ASP A 6 -1.819 -3.805 4.079 1.00 0.00 N ATOM 66 CA ASP A 6 -1.253 -3.694 5.397 1.00 0.00 C ATOM 67 C ASP A 6 -0.350 -2.488 5.444 1.00 0.00 C ATOM 68 O ASP A 6 -0.316 -1.779 6.449 1.00 0.00 O ATOM 69 CB ASP A 6 -0.435 -4.973 5.738 1.00 0.00 C ATOM 70 CG ASP A 6 0.027 -4.999 7.199 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.855 -4.989 8.100 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.265 -5.029 7.428 1.00 0.00 O ATOM 0 H ASP A 6 -1.229 -4.334 3.437 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.055 -3.585 6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.044 -5.855 5.537 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.435 -5.030 5.084 1.00 0.00 H new ATOM 77 N CYS A 7 0.414 -2.243 4.352 1.00 0.00 N ATOM 78 CA CYS A 7 1.481 -1.270 4.329 1.00 0.00 C ATOM 79 C CYS A 7 1.029 -0.124 3.465 1.00 0.00 C ATOM 80 O CYS A 7 -0.147 0.231 3.497 1.00 0.00 O ATOM 81 CB CYS A 7 2.853 -1.874 3.911 1.00 0.00 C ATOM 82 SG CYS A 7 2.848 -2.793 2.338 1.00 0.00 S ATOM 0 H CYS A 7 0.288 -2.731 3.465 1.00 0.00 H new ATOM 0 HA CYS A 7 1.673 -0.904 5.338 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.581 -1.066 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.195 -2.541 4.702 1.00 0.00 H new ATOM 87 N THR A 8 1.958 0.518 2.715 1.00 0.00 N ATOM 88 CA THR A 8 1.693 1.746 2.001 1.00 0.00 C ATOM 89 C THR A 8 2.411 1.623 0.684 1.00 0.00 C ATOM 90 O THR A 8 3.518 1.090 0.640 1.00 0.00 O ATOM 91 CB THR A 8 2.205 2.970 2.762 1.00 0.00 C ATOM 92 OG1 THR A 8 1.675 2.985 4.083 1.00 0.00 O ATOM 93 CG2 THR A 8 1.795 4.285 2.069 1.00 0.00 C ATOM 0 H THR A 8 2.913 0.178 2.602 1.00 0.00 H new ATOM 0 HA THR A 8 0.620 1.888 1.875 1.00 0.00 H new ATOM 0 HB THR A 8 3.293 2.899 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.011 3.772 4.561 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.177 5.131 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.210 4.310 1.061 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.708 4.345 2.016 1.00 0.00 H new ATOM 101 N ASP A 9 1.805 2.137 -0.426 1.00 0.00 N ATOM 102 CA ASP A 9 2.510 2.351 -1.677 1.00 0.00 C ATOM 103 C ASP A 9 3.092 3.740 -1.551 1.00 0.00 C ATOM 104 O ASP A 9 4.109 3.925 -0.883 1.00 0.00 O ATOM 105 CB ASP A 9 1.687 2.115 -3.004 1.00 0.00 C ATOM 106 CG ASP A 9 0.263 2.631 -3.035 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.106 3.564 -2.327 1.00 0.00 O ATOM 0 H ASP A 9 0.821 2.405 -0.455 1.00 0.00 H new ATOM 0 HA ASP A 9 3.275 1.585 -1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.232 2.578 -3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.663 1.043 -3.201 1.00 0.00 H new ATOM 112 N PHE A 10 2.414 4.745 -2.142 1.00 0.00 N ATOM 113 CA PHE A 10 2.654 6.150 -1.954 1.00 0.00 C ATOM 114 C PHE A 10 1.772 6.563 -0.813 1.00 0.00 C ATOM 115 O PHE A 10 0.656 6.064 -0.672 1.00 0.00 O ATOM 116 CB PHE A 10 2.235 6.996 -3.178 1.00 0.00 C ATOM 117 CG PHE A 10 3.058 6.603 -4.373 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.388 7.037 -4.496 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.513 5.781 -5.378 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.163 6.657 -5.601 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.286 5.400 -6.481 1.00 0.00 C ATOM 122 CZ PHE A 10 4.611 5.839 -6.594 1.00 0.00 C ATOM 0 H PHE A 10 1.649 4.566 -2.793 1.00 0.00 H new ATOM 0 HA PHE A 10 3.719 6.311 -1.786 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.176 6.847 -3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.372 8.056 -2.963 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.818 7.669 -3.733 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.491 5.442 -5.297 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.185 6.995 -5.686 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.860 4.767 -7.245 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.206 5.547 -7.446 1.00 0.00 H new ATOM 132 N LEU A 11 2.265 7.492 0.038 1.00 0.00 N ATOM 133 CA LEU A 11 1.545 7.943 1.202 1.00 0.00 C ATOM 134 C LEU A 11 0.607 9.033 0.768 1.00 0.00 C ATOM 135 O LEU A 11 1.028 10.025 0.173 1.00 0.00 O ATOM 136 CB LEU A 11 2.487 8.471 2.312 1.00 0.00 C ATOM 137 CG LEU A 11 1.798 8.875 3.641 1.00 0.00 C ATOM 138 CD1 LEU A 11 1.065 7.697 4.314 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.812 9.515 4.608 1.00 0.00 C ATOM 0 H LEU A 11 3.175 7.937 -0.082 1.00 0.00 H new ATOM 0 HA LEU A 11 1.003 7.098 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.230 7.704 2.528 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.025 9.336 1.925 1.00 0.00 H new ATOM 0 HG LEU A 11 1.037 9.614 3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.602 8.038 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.296 7.316 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.779 6.904 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.308 9.791 5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.607 8.802 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.240 10.406 4.149 1.00 0.00 H new ATOM 151 N GLY A 12 -0.703 8.835 1.043 1.00 0.00 N ATOM 152 CA GLY A 12 -1.750 9.749 0.660 1.00 0.00 C ATOM 153 C GLY A 12 -2.630 9.085 -0.355 1.00 0.00 C ATOM 154 O GLY A 12 -3.822 9.380 -0.425 1.00 0.00 O ATOM 0 H GLY A 12 -1.045 8.016 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.335 10.039 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.321 10.662 0.247 1.00 0.00 H new ATOM 158 N CYS A 13 -2.053 8.174 -1.179 1.00 0.00 N ATOM 159 CA CYS A 13 -2.748 7.522 -2.262 1.00 0.00 C ATOM 160 C CYS A 13 -3.503 6.344 -1.704 1.00 0.00 C ATOM 161 O CYS A 13 -4.732 6.324 -1.740 1.00 0.00 O ATOM 162 CB CYS A 13 -1.773 7.086 -3.392 1.00 0.00 C ATOM 163 SG CYS A 13 -2.575 6.719 -4.992 1.00 0.00 S ATOM 0 H CYS A 13 -1.079 7.884 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.447 8.224 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.037 7.875 -3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.229 6.201 -3.062 1.00 0.00 H new ATOM 168 N GLY A 14 -2.783 5.338 -1.159 1.00 0.00 N ATOM 169 CA GLY A 14 -3.445 4.189 -0.601 1.00 0.00 C ATOM 170 C GLY A 14 -2.432 3.319 0.067 1.00 0.00 C ATOM 171 O GLY A 14 -1.311 3.742 0.344 1.00 0.00 O ATOM 0 H GLY A 14 -1.765 5.318 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.203 4.503 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.959 3.634 -1.385 1.00 0.00 H new ATOM 175 N THR A 15 -2.830 2.057 0.352 1.00 0.00 N ATOM 176 CA THR A 15 -2.064 1.054 0.998 1.00 0.00 C ATOM 177 C THR A 15 -1.349 0.252 -0.059 1.00 0.00 C ATOM 178 O THR A 15 -1.520 0.486 -1.250 1.00 0.00 O ATOM 179 CB THR A 15 -3.004 0.160 1.788 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.117 -0.281 1.013 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.517 0.924 3.026 1.00 0.00 C ATOM 0 H THR A 15 -3.763 1.726 0.106 1.00 0.00 H new ATOM 0 HA THR A 15 -1.334 1.495 1.677 1.00 0.00 H new ATOM 0 HB THR A 15 -2.440 -0.724 2.086 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.890 -0.420 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.192 0.284 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.672 1.209 3.653 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.050 1.820 2.706 1.00 0.00 H new ATOM 189 N ALA A 16 -0.532 -0.732 0.370 1.00 0.00 N ATOM 190 CA ALA A 16 0.024 -1.721 -0.514 1.00 0.00 C ATOM 191 C ALA A 16 -0.097 -3.013 0.220 1.00 0.00 C ATOM 192 O ALA A 16 -0.319 -3.034 1.429 1.00 0.00 O ATOM 193 CB ALA A 16 1.494 -1.476 -0.896 1.00 0.00 C ATOM 0 H ALA A 16 -0.252 -0.844 1.344 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.514 -1.699 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.833 -2.268 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.584 -0.513 -1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.108 -1.473 0.004 1.00 0.00 H new ATOM 199 N TRP A 17 0.024 -4.137 -0.516 1.00 0.00 N ATOM 200 CA TRP A 17 -0.200 -5.456 0.016 1.00 0.00 C ATOM 201 C TRP A 17 1.098 -5.943 0.590 1.00 0.00 C ATOM 202 O TRP A 17 1.267 -5.964 1.809 1.00 0.00 O ATOM 203 CB TRP A 17 -0.724 -6.437 -1.066 1.00 0.00 C ATOM 204 CG TRP A 17 -2.091 -6.060 -1.619 1.00 0.00 C ATOM 205 CD1 TRP A 17 -3.179 -5.588 -0.939 1.00 0.00 C ATOM 206 CD2 TRP A 17 -2.479 -6.125 -3.003 1.00 0.00 C ATOM 207 NE1 TRP A 17 -4.225 -5.358 -1.800 1.00 0.00 N ATOM 208 CE2 TRP A 17 -3.821 -5.683 -3.077 1.00 0.00 C ATOM 209 CE3 TRP A 17 -1.789 -6.517 -4.147 1.00 0.00 C ATOM 210 CZ2 TRP A 17 -4.488 -5.626 -4.296 1.00 0.00 C ATOM 211 CZ3 TRP A 17 -2.462 -6.457 -5.375 1.00 0.00 C ATOM 212 CH2 TRP A 17 -3.793 -6.018 -5.448 1.00 0.00 C ATOM 0 H TRP A 17 0.283 -4.132 -1.503 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.969 -5.410 0.787 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.008 -6.476 -1.887 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.777 -7.439 -0.641 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.212 -5.419 0.127 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -5.146 -5.006 -1.538 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.766 -6.857 -4.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.513 -5.289 -4.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.949 -6.753 -6.278 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.289 -5.982 -6.407 1.00 0.00 H new ATOM 223 N ILE A 18 2.053 -6.326 -0.288 1.00 0.00 N ATOM 224 CA ILE A 18 3.350 -6.813 0.108 1.00 0.00 C ATOM 225 C ILE A 18 4.288 -5.645 -0.005 1.00 0.00 C ATOM 226 O ILE A 18 4.360 -4.992 -1.045 1.00 0.00 O ATOM 227 CB ILE A 18 3.841 -7.969 -0.759 1.00 0.00 C ATOM 228 CG1 ILE A 18 2.794 -9.114 -0.836 1.00 0.00 C ATOM 229 CG2 ILE A 18 5.210 -8.479 -0.250 1.00 0.00 C ATOM 230 CD1 ILE A 18 2.421 -9.751 0.510 1.00 0.00 C ATOM 0 H ILE A 18 1.921 -6.297 -1.299 1.00 0.00 H new ATOM 0 HA ILE A 18 3.299 -7.209 1.122 1.00 0.00 H new ATOM 0 HB ILE A 18 3.974 -7.598 -1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.887 -8.725 -1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.179 -9.893 -1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.548 -9.303 -0.878 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.938 -7.669 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.110 -8.824 0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.685 -10.538 0.348 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.312 -10.177 0.970 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.001 -8.991 1.168 1.00 0.00 H new ATOM 242 N CYS A 19 5.027 -5.368 1.091 1.00 0.00 N ATOM 243 CA CYS A 19 6.102 -4.410 1.117 1.00 0.00 C ATOM 244 C CYS A 19 7.289 -5.179 1.613 1.00 0.00 C ATOM 245 O CYS A 19 8.341 -5.185 0.979 1.00 0.00 O ATOM 246 CB CYS A 19 5.850 -3.194 2.043 1.00 0.00 C ATOM 247 SG CYS A 19 4.523 -2.126 1.406 1.00 0.00 S ATOM 0 H CYS A 19 4.873 -5.825 1.990 1.00 0.00 H new ATOM 0 HA CYS A 19 6.230 -3.981 0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.587 -3.545 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.768 -2.615 2.141 1.00 0.00 H new ATOM 252 N VAL A 20 7.120 -5.871 2.766 1.00 0.00 N ATOM 253 CA VAL A 20 8.142 -6.700 3.357 1.00 0.00 C ATOM 254 C VAL A 20 7.957 -8.107 2.768 1.00 0.00 C ATOM 255 O VAL A 20 8.899 -8.588 2.082 1.00 0.00 O ATOM 256 CB VAL A 20 8.077 -6.763 4.881 1.00 0.00 C ATOM 257 CG1 VAL A 20 9.279 -7.577 5.414 1.00 0.00 C ATOM 258 CG2 VAL A 20 8.079 -5.325 5.441 1.00 0.00 C ATOM 259 OXT VAL A 20 6.873 -8.709 2.993 1.00 0.00 O ATOM 0 H VAL A 20 6.252 -5.854 3.301 1.00 0.00 H new ATOM 0 HA VAL A 20 9.118 -6.272 3.127 1.00 0.00 H new ATOM 0 HB VAL A 20 7.163 -7.260 5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.234 -7.623 6.502 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.244 -8.587 5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.208 -7.095 5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.033 -5.358 6.530 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.992 -4.815 5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.214 -4.784 5.058 1.00 0.00 H new TER 269 VAL A 20