USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 180 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 7 GLN : amide:sc= -5.69! C(o=-5.7!,f=-6.8!) USER MOD Single : A 10 MET CE :methyl -125:sc= -0.0535 (180deg=-0.35) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -117:sc= -0.0989 (180deg=-0.756) USER MOD Single : A 17 SER OG : rot 18:sc= -1.79! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 3 -8.172 -2.975 0.600 1.00 0.00 N ATOM 46 CA CYS A 3 -7.204 -3.672 -0.295 1.00 0.00 C ATOM 47 C CYS A 3 -7.097 -5.147 0.079 1.00 0.00 C ATOM 48 O CYS A 3 -7.979 -5.711 0.697 1.00 0.00 O ATOM 49 CB CYS A 3 -5.868 -2.972 -0.064 1.00 0.00 C ATOM 50 SG CYS A 3 -4.943 -2.921 -1.617 1.00 0.00 S ATOM 0 HA CYS A 3 -7.515 -3.629 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.034 -1.961 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.294 -3.501 0.697 1.00 0.00 H new ATOM 55 N ARG A 4 -6.021 -5.772 -0.296 1.00 0.00 N ATOM 56 CA ARG A 4 -5.847 -7.218 0.031 1.00 0.00 C ATOM 57 C ARG A 4 -4.365 -7.570 0.201 1.00 0.00 C ATOM 58 O ARG A 4 -4.011 -8.410 1.006 1.00 0.00 O ATOM 59 CB ARG A 4 -6.444 -7.964 -1.163 1.00 0.00 C ATOM 60 CG ARG A 4 -5.979 -9.422 -1.144 1.00 0.00 C ATOM 61 CD ARG A 4 -5.030 -9.667 -2.320 1.00 0.00 C ATOM 62 NE ARG A 4 -5.358 -11.038 -2.799 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.727 -12.070 -2.307 1.00 0.00 C ATOM 64 NH1 ARG A 4 -4.289 -12.041 -1.077 1.00 0.00 N ATOM 65 NH2 ARG A 4 -4.535 -13.129 -3.043 1.00 0.00 N ATOM 0 H ARG A 4 -5.252 -5.348 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.333 -7.483 0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.532 -7.919 -1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.137 -7.486 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.475 -9.642 -0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.838 -10.090 -1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.178 -8.928 -3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.988 -9.596 -2.008 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.076 -11.171 -3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.440 -11.213 -0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.796 -12.847 -0.692 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.878 -13.152 -4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.042 -13.935 -2.658 1.00 0.00 H new ATOM 79 N ARG A 5 -3.496 -6.952 -0.549 1.00 0.00 N ATOM 80 CA ARG A 5 -2.044 -7.280 -0.417 1.00 0.00 C ATOM 81 C ARG A 5 -1.166 -6.090 -0.811 1.00 0.00 C ATOM 82 O ARG A 5 -0.781 -5.940 -1.953 1.00 0.00 O ATOM 83 CB ARG A 5 -1.818 -8.449 -1.376 1.00 0.00 C ATOM 84 CG ARG A 5 -0.337 -8.838 -1.368 1.00 0.00 C ATOM 85 CD ARG A 5 0.161 -8.979 -2.808 1.00 0.00 C ATOM 86 NE ARG A 5 1.532 -8.397 -2.797 1.00 0.00 N ATOM 87 CZ ARG A 5 2.555 -9.144 -2.485 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.487 -9.949 -1.460 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.646 -9.087 -3.198 1.00 0.00 N ATOM 0 H ARG A 5 -3.723 -6.240 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.780 -7.526 0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.430 -9.301 -1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.126 -8.171 -2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.246 -8.081 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.199 -9.776 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.177 -10.023 -3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.488 -8.448 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 5 1.671 -7.415 -3.033 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.634 -9.994 -0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.287 -10.533 -1.216 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.699 -8.458 -3.999 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.446 -9.671 -2.954 1.00 0.00 H new ATOM 103 N TRP A 6 -0.839 -5.247 0.130 1.00 0.00 N ATOM 104 CA TRP A 6 0.020 -4.078 -0.184 1.00 0.00 C ATOM 105 C TRP A 6 1.405 -4.543 -0.646 1.00 0.00 C ATOM 106 O TRP A 6 2.169 -5.098 0.119 1.00 0.00 O ATOM 107 CB TRP A 6 0.109 -3.317 1.133 1.00 0.00 C ATOM 108 CG TRP A 6 -1.235 -2.789 1.447 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.211 -3.469 2.069 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.766 -1.482 1.142 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.324 -2.655 2.165 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.094 -1.411 1.608 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.216 -0.365 0.509 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.860 -0.256 1.450 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.977 0.804 0.345 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.299 0.858 0.816 1.00 0.00 C ATOM 0 H TRP A 6 -1.132 -5.321 1.104 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.379 -3.462 -0.990 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.456 -3.974 1.930 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.830 -2.503 1.055 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.139 -4.483 2.434 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.206 -2.937 2.594 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.200 -0.400 0.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.876 -0.222 1.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.544 1.664 -0.145 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.882 1.758 0.689 1.00 0.00 H new ATOM 127 N GLN A 7 1.733 -4.328 -1.891 1.00 0.00 N ATOM 128 CA GLN A 7 3.062 -4.764 -2.399 1.00 0.00 C ATOM 129 C GLN A 7 4.074 -3.616 -2.313 1.00 0.00 C ATOM 130 O GLN A 7 3.912 -2.586 -2.939 1.00 0.00 O ATOM 131 CB GLN A 7 2.810 -5.146 -3.856 1.00 0.00 C ATOM 132 CG GLN A 7 2.488 -3.890 -4.667 1.00 0.00 C ATOM 133 CD GLN A 7 1.770 -4.285 -5.958 1.00 0.00 C ATOM 134 OE1 GLN A 7 1.646 -5.455 -6.264 1.00 0.00 O ATOM 135 NE2 GLN A 7 1.290 -3.354 -6.735 1.00 0.00 N ATOM 0 H GLN A 7 1.136 -3.868 -2.578 1.00 0.00 H new ATOM 0 HA GLN A 7 3.476 -5.589 -1.819 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.688 -5.643 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.984 -5.854 -3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.861 -3.217 -4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.406 -3.350 -4.900 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.394 -2.372 -6.479 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.811 -3.608 -7.599 1.00 0.00 H new ATOM 144 N TRP A 8 5.117 -3.784 -1.544 1.00 0.00 N ATOM 145 CA TRP A 8 6.134 -2.703 -1.422 1.00 0.00 C ATOM 146 C TRP A 8 6.695 -2.345 -2.797 1.00 0.00 C ATOM 147 O TRP A 8 7.481 -3.075 -3.368 1.00 0.00 O ATOM 148 CB TRP A 8 7.222 -3.288 -0.532 1.00 0.00 C ATOM 149 CG TRP A 8 6.829 -3.075 0.889 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.385 -4.035 1.714 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.817 -1.842 1.655 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.109 -3.478 2.946 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.361 -2.124 2.960 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.157 -0.525 1.343 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.249 -1.125 3.929 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.047 0.490 2.308 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.594 0.189 3.601 1.00 0.00 C ATOM 0 H TRP A 8 5.307 -4.623 -0.996 1.00 0.00 H new ATOM 0 HA TRP A 8 5.716 -1.786 -1.006 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.348 -4.351 -0.736 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.179 -2.808 -0.737 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.263 -5.077 1.456 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.761 -4.004 3.748 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.508 -0.284 0.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.899 -1.365 4.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.312 1.506 2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.512 0.971 4.341 1.00 0.00 H new ATOM 168 N ARG A 9 6.299 -1.226 -3.335 1.00 0.00 N ATOM 169 CA ARG A 9 6.811 -0.823 -4.672 1.00 0.00 C ATOM 170 C ARG A 9 8.213 -0.231 -4.533 1.00 0.00 C ATOM 171 O ARG A 9 8.762 -0.162 -3.452 1.00 0.00 O ATOM 172 CB ARG A 9 5.829 0.237 -5.171 1.00 0.00 C ATOM 173 CG ARG A 9 4.526 -0.437 -5.604 1.00 0.00 C ATOM 174 CD ARG A 9 4.074 0.141 -6.946 1.00 0.00 C ATOM 175 NE ARG A 9 3.583 -1.031 -7.723 1.00 0.00 N ATOM 176 CZ ARG A 9 4.100 -1.302 -8.890 1.00 0.00 C ATOM 177 NH1 ARG A 9 5.393 -1.410 -9.023 1.00 0.00 N ATOM 178 NH2 ARG A 9 3.322 -1.467 -9.925 1.00 0.00 N ATOM 0 H ARG A 9 5.643 -0.573 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 9 6.883 -1.664 -5.361 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.630 0.964 -4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.263 0.785 -6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.672 -1.514 -5.691 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.755 -0.280 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.287 0.883 -6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.897 0.638 -7.459 1.00 0.00 H new ATOM 0 HE ARG A 9 2.843 -1.621 -7.343 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.001 -1.283 -8.214 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.796 -1.622 -9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.311 -1.384 -9.821 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.725 -1.679 -10.838 1.00 0.00 H new ATOM 192 N MET A 10 8.797 0.198 -5.615 1.00 0.00 N ATOM 193 CA MET A 10 10.163 0.783 -5.533 1.00 0.00 C ATOM 194 C MET A 10 10.078 2.243 -5.093 1.00 0.00 C ATOM 195 O MET A 10 9.079 2.907 -5.288 1.00 0.00 O ATOM 196 CB MET A 10 10.741 0.691 -6.948 1.00 0.00 C ATOM 197 CG MET A 10 10.273 -0.600 -7.629 1.00 0.00 C ATOM 198 SD MET A 10 11.491 -1.103 -8.869 1.00 0.00 S ATOM 199 CE MET A 10 12.702 -1.811 -7.725 1.00 0.00 C ATOM 0 H MET A 10 8.390 0.169 -6.550 1.00 0.00 H new ATOM 0 HA MET A 10 10.787 0.257 -4.810 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.426 1.554 -7.534 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.830 0.714 -6.906 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.145 -1.389 -6.888 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.302 -0.444 -8.099 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.672 -1.339 -7.884 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.378 -1.638 -6.699 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.787 -2.883 -7.903 1.00 0.00 H new ATOM 209 N LYS A 11 11.122 2.749 -4.503 1.00 0.00 N ATOM 210 CA LYS A 11 11.108 4.170 -4.051 1.00 0.00 C ATOM 211 C LYS A 11 12.539 4.690 -3.911 1.00 0.00 C ATOM 212 O LYS A 11 13.495 3.954 -4.054 1.00 0.00 O ATOM 213 CB LYS A 11 10.409 4.148 -2.691 1.00 0.00 C ATOM 214 CG LYS A 11 9.885 5.548 -2.364 1.00 0.00 C ATOM 215 CD LYS A 11 10.569 6.066 -1.098 1.00 0.00 C ATOM 216 CE LYS A 11 9.519 6.662 -0.158 1.00 0.00 C ATOM 217 NZ LYS A 11 10.281 7.085 1.050 1.00 0.00 N ATOM 0 H LYS A 11 11.986 2.242 -4.313 1.00 0.00 H new ATOM 0 HA LYS A 11 10.599 4.824 -4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.586 3.434 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.104 3.818 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.078 6.224 -3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.805 5.519 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.099 5.254 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.312 6.821 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.010 7.508 -0.620 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.753 5.929 0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.629 7.505 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.749 6.258 1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.998 7.788 0.780 1.00 0.00 H new ATOM 231 N LYS A 12 12.697 5.955 -3.634 1.00 0.00 N ATOM 232 CA LYS A 12 14.070 6.517 -3.486 1.00 0.00 C ATOM 233 C LYS A 12 14.714 5.998 -2.201 1.00 0.00 C ATOM 234 O LYS A 12 14.247 5.054 -1.594 1.00 0.00 O ATOM 235 CB LYS A 12 13.889 8.035 -3.412 1.00 0.00 C ATOM 236 CG LYS A 12 12.834 8.483 -4.427 1.00 0.00 C ATOM 237 CD LYS A 12 11.599 8.998 -3.686 1.00 0.00 C ATOM 238 CE LYS A 12 11.766 10.491 -3.390 1.00 0.00 C ATOM 239 NZ LYS A 12 11.573 11.167 -4.702 1.00 0.00 N ATOM 0 H LYS A 12 11.937 6.623 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 12 14.718 6.229 -4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.585 8.325 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.837 8.534 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.240 9.266 -5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.561 7.650 -5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.706 8.834 -4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.463 8.445 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.034 10.833 -2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.752 10.704 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.450 11.656 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.333 10.459 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.801 11.859 -4.626 1.00 0.00 H new ATOM 289 N PRO A 16 11.131 0.951 0.629 1.00 0.00 N ATOM 290 CA PRO A 16 10.174 0.666 -0.473 1.00 0.00 C ATOM 291 C PRO A 16 8.864 1.434 -0.266 1.00 0.00 C ATOM 292 O PRO A 16 8.724 2.200 0.667 1.00 0.00 O ATOM 293 CB PRO A 16 9.951 -0.847 -0.367 1.00 0.00 C ATOM 294 CG PRO A 16 10.273 -1.192 1.051 1.00 0.00 C ATOM 295 CD PRO A 16 11.290 -0.192 1.534 1.00 0.00 C ATOM 0 HA PRO A 16 10.543 0.971 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.923 -1.112 -0.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.594 -1.389 -1.060 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.376 -1.157 1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.668 -2.206 1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.107 0.092 2.570 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.300 -0.598 1.488 1.00 0.00 H new ATOM 303 N SER A 17 7.902 1.226 -1.126 1.00 0.00 N ATOM 304 CA SER A 17 6.595 1.932 -0.977 1.00 0.00 C ATOM 305 C SER A 17 5.439 0.941 -1.167 1.00 0.00 C ATOM 306 O SER A 17 5.047 0.638 -2.276 1.00 0.00 O ATOM 307 CB SER A 17 6.583 2.985 -2.084 1.00 0.00 C ATOM 308 OG SER A 17 7.335 4.116 -1.663 1.00 0.00 O ATOM 0 H SER A 17 7.965 0.597 -1.926 1.00 0.00 H new ATOM 0 HA SER A 17 6.476 2.379 0.010 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.007 2.572 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.558 3.279 -2.311 1.00 0.00 H new ATOM 0 HG SER A 17 7.908 3.865 -0.908 1.00 0.00 H new ATOM 314 N ILE A 18 4.896 0.430 -0.095 1.00 0.00 N ATOM 315 CA ILE A 18 3.770 -0.545 -0.219 1.00 0.00 C ATOM 316 C ILE A 18 2.473 0.183 -0.592 1.00 0.00 C ATOM 317 O ILE A 18 1.974 1.011 0.144 1.00 0.00 O ATOM 318 CB ILE A 18 3.681 -1.233 1.159 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.373 -2.718 0.963 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.587 -0.608 2.024 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.520 -3.451 2.298 1.00 0.00 C ATOM 0 H ILE A 18 5.182 0.644 0.861 1.00 0.00 H new ATOM 0 HA ILE A 18 3.932 -1.279 -1.009 1.00 0.00 H new ATOM 0 HB ILE A 18 4.637 -1.104 1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.361 -2.842 0.577 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.051 -3.146 0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.551 -1.116 2.988 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.805 0.449 2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.624 -0.711 1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.300 -4.509 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.540 -3.337 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.824 -3.029 3.023 1.00 0.00 H new ATOM 333 N THR A 19 1.928 -0.125 -1.736 1.00 0.00 N ATOM 334 CA THR A 19 0.666 0.538 -2.167 1.00 0.00 C ATOM 335 C THR A 19 -0.469 -0.486 -2.197 1.00 0.00 C ATOM 336 O THR A 19 -0.262 -1.659 -1.963 1.00 0.00 O ATOM 337 CB THR A 19 0.954 1.065 -3.574 1.00 0.00 C ATOM 338 OG1 THR A 19 2.137 1.852 -3.549 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.220 1.920 -4.051 1.00 0.00 C ATOM 0 H THR A 19 2.304 -0.809 -2.393 1.00 0.00 H new ATOM 0 HA THR A 19 0.361 1.338 -1.492 1.00 0.00 H new ATOM 0 HB THR A 19 1.089 0.226 -4.257 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.325 2.189 -4.450 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.013 2.295 -5.053 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.127 1.315 -4.069 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.358 2.760 -3.371 1.00 0.00 H new ATOM 347 N CYS A 20 -1.666 -0.057 -2.480 1.00 0.00 N ATOM 348 CA CYS A 20 -2.807 -1.015 -2.519 1.00 0.00 C ATOM 349 C CYS A 20 -2.811 -1.779 -3.846 1.00 0.00 C ATOM 350 O CYS A 20 -2.840 -1.192 -4.909 1.00 0.00 O ATOM 351 CB CYS A 20 -4.057 -0.143 -2.400 1.00 0.00 C ATOM 352 SG CYS A 20 -5.528 -1.192 -2.479 1.00 0.00 S ATOM 0 H CYS A 20 -1.905 0.913 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.750 -1.759 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.041 0.410 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.078 0.594 -3.203 1.00 0.00 H new ATOM 357 N VAL A 21 -2.782 -3.086 -3.798 1.00 0.00 N ATOM 358 CA VAL A 21 -2.786 -3.872 -5.067 1.00 0.00 C ATOM 359 C VAL A 21 -4.113 -4.604 -5.224 1.00 0.00 C ATOM 360 O VAL A 21 -4.214 -5.618 -5.884 1.00 0.00 O ATOM 361 CB VAL A 21 -1.613 -4.863 -4.953 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.444 -4.209 -4.215 1.00 0.00 C ATOM 363 CG2 VAL A 21 -2.052 -6.110 -4.177 1.00 0.00 C ATOM 0 H VAL A 21 -2.756 -3.639 -2.941 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.672 -3.234 -5.944 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.301 -5.146 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.381 -4.918 -4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.115 -3.327 -4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.763 -3.916 -3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.216 -6.805 -4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.375 -5.821 -3.177 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.878 -6.592 -4.700 1.00 0.00 H new ATOM 373 N ARG A 22 -5.128 -4.083 -4.616 1.00 0.00 N ATOM 374 CA ARG A 22 -6.472 -4.719 -4.708 1.00 0.00 C ATOM 375 C ARG A 22 -7.558 -3.725 -4.296 1.00 0.00 C ATOM 376 O ARG A 22 -7.407 -2.992 -3.340 1.00 0.00 O ATOM 377 CB ARG A 22 -6.420 -5.893 -3.732 1.00 0.00 C ATOM 378 CG ARG A 22 -7.682 -6.744 -3.891 1.00 0.00 C ATOM 379 CD ARG A 22 -7.373 -7.956 -4.772 1.00 0.00 C ATOM 380 NE ARG A 22 -8.607 -8.788 -4.727 1.00 0.00 N ATOM 381 CZ ARG A 22 -9.446 -8.765 -5.725 1.00 0.00 C ATOM 382 NH1 ARG A 22 -10.346 -7.822 -5.800 1.00 0.00 N ATOM 383 NH2 ARG A 22 -9.389 -9.685 -6.649 1.00 0.00 N ATOM 0 H ARG A 22 -5.091 -3.234 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.708 -5.042 -5.722 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.534 -6.499 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.342 -5.526 -2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.037 -7.072 -2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.480 -6.150 -4.338 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.138 -7.653 -5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.511 -8.508 -4.397 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.796 -9.376 -3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.393 -7.103 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.002 -7.804 -6.581 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.688 -10.423 -6.591 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.046 -9.666 -7.429 1.00 0.00 H new ATOM 397 N ARG A 23 -8.653 -3.693 -5.002 1.00 0.00 N ATOM 398 CA ARG A 23 -9.739 -2.750 -4.638 1.00 0.00 C ATOM 399 C ARG A 23 -10.937 -3.520 -4.080 1.00 0.00 C ATOM 400 O ARG A 23 -12.053 -3.372 -4.538 1.00 0.00 O ATOM 401 CB ARG A 23 -10.100 -2.061 -5.949 1.00 0.00 C ATOM 402 CG ARG A 23 -8.859 -1.378 -6.524 1.00 0.00 C ATOM 403 CD ARG A 23 -9.267 -0.463 -7.680 1.00 0.00 C ATOM 404 NE ARG A 23 -9.006 -1.259 -8.911 1.00 0.00 N ATOM 405 CZ ARG A 23 -8.005 -0.950 -9.689 1.00 0.00 C ATOM 406 NH1 ARG A 23 -6.899 -0.484 -9.176 1.00 0.00 N ATOM 407 NH2 ARG A 23 -8.110 -1.105 -10.981 1.00 0.00 N ATOM 0 H ARG A 23 -8.840 -4.280 -5.815 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.440 -2.037 -3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.490 -2.790 -6.660 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.888 -1.327 -5.781 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.358 -0.799 -5.748 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.148 -2.127 -6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.317 -0.180 -7.608 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.687 0.460 -7.676 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.610 -2.046 -9.146 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.817 -0.361 -8.167 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.117 -0.243 -9.784 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.975 -1.468 -11.383 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.327 -0.863 -11.589 1.00 0.00 H new ATOM 421 N ALA A 24 -10.711 -4.342 -3.095 1.00 0.00 N ATOM 422 CA ALA A 24 -11.832 -5.127 -2.503 1.00 0.00 C ATOM 423 C ALA A 24 -12.615 -4.265 -1.509 1.00 0.00 C ATOM 424 O ALA A 24 -12.478 -4.406 -0.310 1.00 0.00 O ATOM 425 CB ALA A 24 -11.159 -6.298 -1.785 1.00 0.00 C ATOM 0 H ALA A 24 -9.797 -4.505 -2.672 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.543 -5.465 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.920 -6.926 -1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.591 -6.888 -2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.486 -5.916 -1.017 1.00 0.00 H new