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 -160:sc= 0.019 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.558 2.082 -3.923 1.00 0.00 N ATOM 2 CA CYS A 1 -1.833 2.588 -4.375 1.00 0.00 C ATOM 3 C CYS A 1 -2.726 1.407 -4.648 1.00 0.00 C ATOM 4 O CYS A 1 -3.091 1.144 -5.792 1.00 0.00 O ATOM 5 CB CYS A 1 -1.735 3.395 -5.705 1.00 0.00 C ATOM 6 SG CYS A 1 -0.889 5.003 -5.596 1.00 0.00 S ATOM 0 H3 CYS A 1 0.081 2.878 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.212 3.252 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.216 2.782 -6.442 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.744 3.562 -6.082 1.00 0.00 H new ATOM 11 N VAL A 2 -3.125 0.678 -3.584 1.00 0.00 N ATOM 12 CA VAL A 2 -4.164 -0.327 -3.657 1.00 0.00 C ATOM 13 C VAL A 2 -5.015 -0.052 -2.447 1.00 0.00 C ATOM 14 O VAL A 2 -4.884 1.002 -1.829 1.00 0.00 O ATOM 15 CB VAL A 2 -3.663 -1.772 -3.691 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.041 -2.061 -5.073 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.653 -2.032 -2.558 1.00 0.00 C ATOM 0 H VAL A 2 -2.722 0.784 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.707 -0.251 -4.599 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.503 -2.448 -3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.682 -3.090 -5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.794 -1.917 -5.848 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.207 -1.381 -5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.312 -3.066 -2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.800 -1.363 -2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.131 -1.850 -1.595 1.00 0.00 H new ATOM 27 N TRP A 3 -5.931 -0.980 -2.085 1.00 0.00 N ATOM 28 CA TRP A 3 -6.727 -0.829 -0.897 1.00 0.00 C ATOM 29 C TRP A 3 -6.834 -2.190 -0.279 1.00 0.00 C ATOM 30 O TRP A 3 -6.942 -3.198 -0.976 1.00 0.00 O ATOM 31 CB TRP A 3 -8.130 -0.236 -1.173 1.00 0.00 C ATOM 32 CG TRP A 3 -8.881 0.194 0.072 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.002 -0.352 0.631 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.470 1.265 0.942 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.330 0.313 1.791 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.398 1.309 2.005 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.399 2.154 0.885 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.269 2.244 3.027 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.266 3.093 1.917 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.189 3.137 2.974 1.00 0.00 C ATOM 0 H TRP A 3 -6.119 -1.832 -2.614 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.247 -0.116 -0.227 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.025 0.624 -1.835 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.727 -0.977 -1.705 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.552 -1.186 0.221 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.128 0.105 2.392 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.692 2.121 0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.981 2.281 3.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.443 3.792 1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.065 3.869 3.758 1.00 0.00 H new ATOM 51 N GLY A 4 -6.781 -2.230 1.075 1.00 0.00 N ATOM 52 CA GLY A 4 -6.859 -3.441 1.851 1.00 0.00 C ATOM 53 C GLY A 4 -5.503 -4.074 1.896 1.00 0.00 C ATOM 54 O GLY A 4 -5.329 -5.206 1.446 1.00 0.00 O ATOM 0 H GLY A 4 -6.681 -1.391 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.206 -3.221 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.581 -4.127 1.408 1.00 0.00 H new ATOM 58 N GLY A 5 -4.511 -3.336 2.443 1.00 0.00 N ATOM 59 CA GLY A 5 -3.137 -3.761 2.464 1.00 0.00 C ATOM 60 C GLY A 5 -2.554 -3.444 3.796 1.00 0.00 C ATOM 61 O GLY A 5 -3.212 -2.879 4.670 1.00 0.00 O ATOM 0 H GLY A 5 -4.666 -2.427 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.071 -4.831 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.575 -3.258 1.677 1.00 0.00 H new ATOM 65 N ASP A 6 -1.273 -3.838 3.972 1.00 0.00 N ATOM 66 CA ASP A 6 -0.582 -3.806 5.235 1.00 0.00 C ATOM 67 C ASP A 6 0.085 -2.472 5.432 1.00 0.00 C ATOM 68 O ASP A 6 0.017 -1.912 6.523 1.00 0.00 O ATOM 69 CB ASP A 6 0.504 -4.910 5.344 1.00 0.00 C ATOM 70 CG ASP A 6 -0.140 -6.286 5.158 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.998 -6.657 6.001 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.217 -6.978 4.166 1.00 0.00 O ATOM 0 H ASP A 6 -0.697 -4.192 3.208 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.335 -3.980 6.003 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.274 -4.753 4.588 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.995 -4.856 6.315 1.00 0.00 H new ATOM 77 N CYS A 7 0.762 -1.947 4.381 1.00 0.00 N ATOM 78 CA CYS A 7 1.634 -0.803 4.507 1.00 0.00 C ATOM 79 C CYS A 7 1.089 0.274 3.608 1.00 0.00 C ATOM 80 O CYS A 7 -0.101 0.577 3.681 1.00 0.00 O ATOM 81 CB CYS A 7 3.109 -1.152 4.192 1.00 0.00 C ATOM 82 SG CYS A 7 3.745 -2.459 5.284 1.00 0.00 S ATOM 0 H CYS A 7 0.704 -2.320 3.433 1.00 0.00 H new ATOM 0 HA CYS A 7 1.649 -0.452 5.539 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.192 -1.474 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.724 -0.259 4.299 1.00 0.00 H new ATOM 87 N THR A 8 1.951 0.908 2.775 1.00 0.00 N ATOM 88 CA THR A 8 1.621 2.098 2.026 1.00 0.00 C ATOM 89 C THR A 8 2.350 1.952 0.713 1.00 0.00 C ATOM 90 O THR A 8 3.460 1.421 0.690 1.00 0.00 O ATOM 91 CB THR A 8 2.082 3.366 2.749 1.00 0.00 C ATOM 92 OG1 THR A 8 1.544 3.406 4.066 1.00 0.00 O ATOM 93 CG2 THR A 8 1.631 4.642 2.016 1.00 0.00 C ATOM 0 H THR A 8 2.905 0.584 2.618 1.00 0.00 H new ATOM 0 HA THR A 8 0.543 2.196 1.897 1.00 0.00 H new ATOM 0 HB THR A 8 3.171 3.334 2.775 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.847 4.221 4.519 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.979 5.518 2.563 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.051 4.652 1.010 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.543 4.661 1.955 1.00 0.00 H new ATOM 101 N ASP A 9 1.753 2.438 -0.415 1.00 0.00 N ATOM 102 CA ASP A 9 2.471 2.634 -1.662 1.00 0.00 C ATOM 103 C ASP A 9 3.017 4.037 -1.556 1.00 0.00 C ATOM 104 O ASP A 9 4.014 4.260 -0.869 1.00 0.00 O ATOM 105 CB ASP A 9 1.688 2.334 -2.998 1.00 0.00 C ATOM 106 CG ASP A 9 0.251 2.808 -3.115 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.171 3.780 -2.495 1.00 0.00 O ATOM 0 H ASP A 9 0.767 2.696 -0.461 1.00 0.00 H new ATOM 0 HA ASP A 9 3.254 1.882 -1.764 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.251 2.777 -3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.695 1.255 -3.152 1.00 0.00 H new ATOM 112 N PHE A 10 2.331 5.012 -2.183 1.00 0.00 N ATOM 113 CA PHE A 10 2.525 6.425 -1.997 1.00 0.00 C ATOM 114 C PHE A 10 1.599 6.827 -0.887 1.00 0.00 C ATOM 115 O PHE A 10 0.536 6.233 -0.706 1.00 0.00 O ATOM 116 CB PHE A 10 2.134 7.241 -3.249 1.00 0.00 C ATOM 117 CG PHE A 10 3.150 7.021 -4.335 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.313 7.809 -4.387 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.965 6.018 -5.303 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.270 7.602 -5.388 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.920 5.807 -6.304 1.00 0.00 C ATOM 122 CZ PHE A 10 5.073 6.601 -6.347 1.00 0.00 C ATOM 0 H PHE A 10 1.597 4.804 -2.860 1.00 0.00 H new ATOM 0 HA PHE A 10 3.577 6.620 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.145 6.941 -3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.076 8.301 -3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.470 8.581 -3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.077 5.404 -5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.159 8.214 -5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.768 5.033 -7.042 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.810 6.441 -7.120 1.00 0.00 H new ATOM 132 N LEU A 11 2.004 7.849 -0.098 1.00 0.00 N ATOM 133 CA LEU A 11 1.259 8.295 1.053 1.00 0.00 C ATOM 134 C LEU A 11 0.204 9.254 0.582 1.00 0.00 C ATOM 135 O LEU A 11 0.500 10.227 -0.109 1.00 0.00 O ATOM 136 CB LEU A 11 2.161 8.980 2.107 1.00 0.00 C ATOM 137 CG LEU A 11 1.461 9.384 3.431 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.874 8.176 4.189 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.421 10.182 4.334 1.00 0.00 C ATOM 0 H LEU A 11 2.863 8.375 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 11 0.812 7.427 1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.986 8.308 2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.596 9.874 1.660 1.00 0.00 H new ATOM 0 HG LEU A 11 0.620 10.022 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.397 8.519 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.136 7.676 3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.674 7.477 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.910 10.455 5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.292 9.570 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.741 11.086 3.816 1.00 0.00 H new ATOM 151 N GLY A 12 -1.070 8.959 0.939 1.00 0.00 N ATOM 152 CA GLY A 12 -2.217 9.731 0.534 1.00 0.00 C ATOM 153 C GLY A 12 -2.957 9.008 -0.553 1.00 0.00 C ATOM 154 O GLY A 12 -4.129 9.291 -0.799 1.00 0.00 O ATOM 0 H GLY A 12 -1.308 8.160 1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.875 9.897 1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.900 10.712 0.181 1.00 0.00 H new ATOM 158 N CYS A 13 -2.278 8.058 -1.241 1.00 0.00 N ATOM 159 CA CYS A 13 -2.821 7.325 -2.357 1.00 0.00 C ATOM 160 C CYS A 13 -3.564 6.132 -1.817 1.00 0.00 C ATOM 161 O CYS A 13 -4.789 6.069 -1.902 1.00 0.00 O ATOM 162 CB CYS A 13 -1.708 6.867 -3.334 1.00 0.00 C ATOM 163 SG CYS A 13 -2.334 6.266 -4.934 1.00 0.00 S ATOM 0 H CYS A 13 -1.320 7.792 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.493 7.973 -2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.028 7.700 -3.511 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.127 6.075 -2.862 1.00 0.00 H new ATOM 168 N GLY A 14 -2.828 5.162 -1.236 1.00 0.00 N ATOM 169 CA GLY A 14 -3.449 3.980 -0.700 1.00 0.00 C ATOM 170 C GLY A 14 -2.404 3.166 -0.014 1.00 0.00 C ATOM 171 O GLY A 14 -1.313 3.649 0.283 1.00 0.00 O ATOM 0 H GLY A 14 -1.813 5.193 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.238 4.251 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.916 3.402 -1.498 1.00 0.00 H new ATOM 175 N THR A 15 -2.735 1.882 0.260 1.00 0.00 N ATOM 176 CA THR A 15 -1.930 0.937 0.951 1.00 0.00 C ATOM 177 C THR A 15 -1.049 0.218 -0.044 1.00 0.00 C ATOM 178 O THR A 15 -1.015 0.573 -1.220 1.00 0.00 O ATOM 179 CB THR A 15 -2.856 -0.034 1.659 1.00 0.00 C ATOM 180 OG1 THR A 15 -3.802 -0.626 0.775 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.599 0.692 2.799 1.00 0.00 C ATOM 0 H THR A 15 -3.631 1.489 -0.027 1.00 0.00 H new ATOM 0 HA THR A 15 -1.288 1.424 1.684 1.00 0.00 H new ATOM 0 HB THR A 15 -2.237 -0.836 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.556 -0.980 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.263 -0.009 3.305 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.875 1.085 3.513 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.185 1.513 2.386 1.00 0.00 H new ATOM 189 N ALA A 16 -0.315 -0.824 0.409 1.00 0.00 N ATOM 190 CA ALA A 16 0.377 -1.722 -0.479 1.00 0.00 C ATOM 191 C ALA A 16 0.243 -3.085 0.117 1.00 0.00 C ATOM 192 O ALA A 16 0.196 -3.242 1.336 1.00 0.00 O ATOM 193 CB ALA A 16 1.866 -1.404 -0.696 1.00 0.00 C ATOM 0 H ALA A 16 -0.200 -1.046 1.398 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.073 -1.629 -1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.298 -2.135 -1.379 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.967 -0.406 -1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.390 -1.445 0.259 1.00 0.00 H new ATOM 199 N TRP A 17 0.166 -4.110 -0.762 1.00 0.00 N ATOM 200 CA TRP A 17 -0.046 -5.486 -0.385 1.00 0.00 C ATOM 201 C TRP A 17 1.295 -6.096 -0.108 1.00 0.00 C ATOM 202 O TRP A 17 1.503 -6.702 0.943 1.00 0.00 O ATOM 203 CB TRP A 17 -0.738 -6.303 -1.507 1.00 0.00 C ATOM 204 CG TRP A 17 -2.151 -5.848 -1.834 1.00 0.00 C ATOM 205 CD1 TRP A 17 -3.102 -5.347 -0.992 1.00 0.00 C ATOM 206 CD2 TRP A 17 -2.751 -5.883 -3.142 1.00 0.00 C ATOM 207 NE1 TRP A 17 -4.259 -5.065 -1.680 1.00 0.00 N ATOM 208 CE2 TRP A 17 -4.068 -5.390 -3.006 1.00 0.00 C ATOM 209 CE3 TRP A 17 -2.260 -6.293 -4.380 1.00 0.00 C ATOM 210 CZ2 TRP A 17 -4.914 -5.298 -4.106 1.00 0.00 C ATOM 211 CZ3 TRP A 17 -3.114 -6.198 -5.488 1.00 0.00 C ATOM 212 CH2 TRP A 17 -4.422 -5.709 -5.354 1.00 0.00 C ATOM 0 H TRP A 17 0.254 -3.978 -1.770 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.697 -5.508 0.489 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.131 -6.243 -2.411 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.766 -7.352 -1.212 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.965 -5.193 0.068 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -5.114 -4.681 -1.277 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -1.254 -6.672 -4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.921 -4.921 -4.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.759 -6.506 -6.460 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.059 -5.648 -6.224 1.00 0.00 H new ATOM 223 N ILE A 18 2.249 -5.915 -1.052 1.00 0.00 N ATOM 224 CA ILE A 18 3.605 -6.389 -0.922 1.00 0.00 C ATOM 225 C ILE A 18 4.329 -5.359 -0.098 1.00 0.00 C ATOM 226 O ILE A 18 4.433 -4.195 -0.484 1.00 0.00 O ATOM 227 CB ILE A 18 4.307 -6.602 -2.261 1.00 0.00 C ATOM 228 CG1 ILE A 18 3.459 -7.544 -3.159 1.00 0.00 C ATOM 229 CG2 ILE A 18 5.730 -7.159 -2.010 1.00 0.00 C ATOM 230 CD1 ILE A 18 4.046 -7.774 -4.555 1.00 0.00 C ATOM 0 H ILE A 18 2.073 -5.426 -1.930 1.00 0.00 H new ATOM 0 HA ILE A 18 3.604 -7.372 -0.450 1.00 0.00 H new ATOM 0 HB ILE A 18 4.407 -5.654 -2.790 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.352 -8.506 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.458 -7.126 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.234 -7.312 -2.964 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.298 -6.449 -1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.661 -8.109 -1.480 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.395 -8.442 -5.118 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.127 -6.821 -5.077 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.035 -8.223 -4.464 1.00 0.00 H new ATOM 242 N CYS A 19 4.812 -5.790 1.086 1.00 0.00 N ATOM 243 CA CYS A 19 5.493 -4.942 2.023 1.00 0.00 C ATOM 244 C CYS A 19 6.526 -5.824 2.658 1.00 0.00 C ATOM 245 O CYS A 19 7.709 -5.488 2.679 1.00 0.00 O ATOM 246 CB CYS A 19 4.529 -4.350 3.086 1.00 0.00 C ATOM 247 SG CYS A 19 5.322 -3.186 4.241 1.00 0.00 S ATOM 0 H CYS A 19 4.726 -6.756 1.401 1.00 0.00 H new ATOM 0 HA CYS A 19 5.934 -4.076 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.712 -3.840 2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.088 -5.167 3.656 1.00 0.00 H new ATOM 252 N VAL A 20 6.084 -6.994 3.173 1.00 0.00 N ATOM 253 CA VAL A 20 6.940 -7.986 3.775 1.00 0.00 C ATOM 254 C VAL A 20 7.561 -8.836 2.648 1.00 0.00 C ATOM 255 O VAL A 20 8.808 -9.021 2.677 1.00 0.00 O ATOM 256 CB VAL A 20 6.215 -8.834 4.818 1.00 0.00 C ATOM 257 CG1 VAL A 20 4.971 -9.546 4.235 1.00 0.00 C ATOM 258 CG2 VAL A 20 7.204 -9.812 5.487 1.00 0.00 C ATOM 259 OXT VAL A 20 6.812 -9.287 1.740 1.00 0.00 O ATOM 0 H VAL A 20 5.099 -7.260 3.171 1.00 0.00 H new ATOM 0 HA VAL A 20 7.734 -7.487 4.330 1.00 0.00 H new ATOM 0 HB VAL A 20 5.830 -8.169 5.591 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.490 -10.136 5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.269 -8.802 3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.276 -10.202 3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.677 -10.412 6.229 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.635 -10.468 4.730 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.999 -9.248 5.975 1.00 0.00 H new TER 269 VAL A 20