USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 156 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 4 TYR OH : rot 180:sc= -0.0205 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -0.0329 (180deg=-0.418) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.143 (180deg=-0.885) USER MOD Single : A 19 MET CE :methyl 159:sc= -0.126 (180deg=-0.713) USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 7.870 8.946 0.122 1.00 1.00 N ATOM 63 CA TYR A 4 7.469 10.223 -0.444 1.00 1.00 C ATOM 64 C TYR A 4 7.202 10.061 -1.949 1.00 1.00 C ATOM 65 O TYR A 4 6.295 10.686 -2.498 1.00 1.00 O ATOM 66 CB TYR A 4 8.602 11.253 -0.135 1.00 1.00 C ATOM 67 CG TYR A 4 8.635 12.394 -1.152 1.00 1.00 C ATOM 68 CD1 TYR A 4 9.282 12.192 -2.379 1.00 1.00 C ATOM 69 CD2 TYR A 4 8.040 13.634 -0.872 1.00 1.00 C ATOM 70 CE1 TYR A 4 9.337 13.222 -3.322 1.00 1.00 C ATOM 71 CE2 TYR A 4 8.094 14.665 -1.819 1.00 1.00 C ATOM 72 CZ TYR A 4 8.745 14.460 -3.043 1.00 1.00 C ATOM 73 OH TYR A 4 8.803 15.479 -3.971 1.00 1.00 O ATOM 0 HA TYR A 4 6.541 10.587 -0.004 1.00 1.00 H new ATOM 0 HB2 TYR A 4 8.456 11.663 0.864 1.00 1.00 H new ATOM 0 HB3 TYR A 4 9.565 10.742 -0.133 1.00 1.00 H new ATOM 0 HD1 TYR A 4 9.739 11.238 -2.596 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.541 13.793 0.073 1.00 1.00 H new ATOM 0 HE1 TYR A 4 9.836 13.063 -4.266 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.634 15.618 -1.606 1.00 1.00 H new ATOM 0 HH TYR A 4 8.342 16.269 -3.619 1.00 1.00 H new ATOM 83 N THR A 5 8.008 9.233 -2.603 1.00 1.00 N ATOM 84 CA THR A 5 7.865 9.005 -4.039 1.00 1.00 C ATOM 85 C THR A 5 6.490 8.418 -4.377 1.00 1.00 C ATOM 86 O THR A 5 5.852 8.853 -5.333 1.00 1.00 O ATOM 87 CB THR A 5 8.984 8.064 -4.525 1.00 1.00 C ATOM 88 OG1 THR A 5 10.238 8.568 -4.087 1.00 1.00 O ATOM 89 CG2 THR A 5 8.985 7.968 -6.058 1.00 1.00 C ATOM 0 H THR A 5 8.766 8.709 -2.165 1.00 1.00 H new ATOM 0 HA THR A 5 7.948 9.964 -4.551 1.00 1.00 H new ATOM 0 HB THR A 5 8.811 7.070 -4.113 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.954 7.973 -4.392 1.00 1.00 H new ATOM 0 HG21 THR A 5 9.783 7.299 -6.380 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.025 7.579 -6.399 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.148 8.958 -6.484 1.00 1.00 H new ATOM 97 N ILE A 6 6.028 7.437 -3.591 1.00 1.00 N ATOM 98 CA ILE A 6 4.715 6.821 -3.843 1.00 1.00 C ATOM 99 C ILE A 6 3.627 7.886 -3.693 1.00 1.00 C ATOM 100 O ILE A 6 2.701 7.955 -4.500 1.00 1.00 O ATOM 101 CB ILE A 6 4.460 5.625 -2.867 1.00 1.00 C ATOM 102 CG1 ILE A 6 5.405 4.434 -3.216 1.00 1.00 C ATOM 103 CG2 ILE A 6 2.984 5.132 -2.961 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.883 4.789 -3.010 1.00 1.00 C ATOM 0 H ILE A 6 6.531 7.057 -2.789 1.00 1.00 H new ATOM 0 HA ILE A 6 4.695 6.423 -4.858 1.00 1.00 H new ATOM 0 HB ILE A 6 4.658 5.977 -1.855 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.149 3.575 -2.595 1.00 1.00 H new ATOM 0 HG13 ILE A 6 5.245 4.137 -4.253 1.00 1.00 H new ATOM 0 HG21 ILE A 6 2.834 4.300 -2.273 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.311 5.948 -2.697 1.00 1.00 H new ATOM 0 HG23 ILE A 6 2.774 4.803 -3.979 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.503 3.929 -3.265 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.148 5.630 -3.650 1.00 1.00 H new ATOM 0 HD13 ILE A 6 7.050 5.060 -1.968 1.00 1.00 H new ATOM 116 N LYS A 7 3.750 8.711 -2.660 1.00 1.00 N ATOM 117 CA LYS A 7 2.772 9.766 -2.416 1.00 1.00 C ATOM 118 C LYS A 7 2.703 10.731 -3.601 1.00 1.00 C ATOM 119 O LYS A 7 1.622 11.025 -4.109 1.00 1.00 O ATOM 120 CB LYS A 7 3.177 10.527 -1.133 1.00 1.00 C ATOM 121 CG LYS A 7 2.200 11.685 -0.836 1.00 1.00 C ATOM 122 CD LYS A 7 2.565 12.354 0.500 1.00 1.00 C ATOM 123 CE LYS A 7 1.638 13.550 0.755 1.00 1.00 C ATOM 124 NZ LYS A 7 0.227 13.080 0.850 1.00 1.00 N ATOM 0 H LYS A 7 4.511 8.671 -1.982 1.00 1.00 H new ATOM 0 HA LYS A 7 1.785 9.321 -2.292 1.00 1.00 H new ATOM 0 HB2 LYS A 7 3.195 9.838 -0.289 1.00 1.00 H new ATOM 0 HB3 LYS A 7 4.187 10.920 -1.244 1.00 1.00 H new ATOM 0 HG2 LYS A 7 2.238 12.419 -1.641 1.00 1.00 H new ATOM 0 HG3 LYS A 7 1.178 11.308 -0.796 1.00 1.00 H new ATOM 0 HD2 LYS A 7 2.476 11.634 1.314 1.00 1.00 H new ATOM 0 HD3 LYS A 7 3.603 12.685 0.479 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.926 14.056 1.677 1.00 1.00 H new ATOM 0 HE3 LYS A 7 1.736 14.277 -0.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.355 13.816 1.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.138 12.884 -0.104 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.188 12.212 1.421 1.00 1.00 H new ATOM 138 N LEU A 8 3.859 11.229 -4.024 1.00 1.00 N ATOM 139 CA LEU A 8 3.916 12.171 -5.139 1.00 1.00 C ATOM 140 C LEU A 8 3.493 11.483 -6.425 1.00 1.00 C ATOM 141 O LEU A 8 2.771 12.040 -7.242 1.00 1.00 O ATOM 142 CB LEU A 8 5.349 12.750 -5.277 1.00 1.00 C ATOM 143 CG LEU A 8 5.351 14.066 -6.140 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.878 15.291 -5.308 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.769 14.348 -6.676 1.00 1.00 C ATOM 0 H LEU A 8 4.765 10.999 -3.616 1.00 1.00 H new ATOM 0 HA LEU A 8 3.228 12.994 -4.943 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.756 12.960 -4.288 1.00 1.00 H new ATOM 0 HB3 LEU A 8 6.001 12.008 -5.739 1.00 1.00 H new ATOM 0 HG LEU A 8 4.659 13.914 -6.969 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.891 16.183 -5.934 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.865 15.116 -4.947 1.00 1.00 H new ATOM 0 HD13 LEU A 8 5.546 15.434 -4.459 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.758 15.261 -7.272 1.00 1.00 H new ATOM 0 HD22 LEU A 8 7.457 14.469 -5.839 1.00 1.00 H new ATOM 0 HD23 LEU A 8 7.096 13.514 -7.297 1.00 1.00 H new ATOM 157 N ALA A 9 3.963 10.260 -6.603 1.00 1.00 N ATOM 158 CA ALA A 9 3.639 9.496 -7.804 1.00 1.00 C ATOM 159 C ALA A 9 2.124 9.381 -7.967 1.00 1.00 C ATOM 160 O ALA A 9 1.600 9.444 -9.073 1.00 1.00 O ATOM 161 CB ALA A 9 4.251 8.091 -7.729 1.00 1.00 C ATOM 0 H ALA A 9 4.566 9.774 -5.939 1.00 1.00 H new ATOM 0 HA ALA A 9 4.055 10.021 -8.663 1.00 1.00 H new ATOM 0 HB1 ALA A 9 3.999 7.536 -8.633 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.335 8.170 -7.642 1.00 1.00 H new ATOM 0 HB3 ALA A 9 3.854 7.567 -6.859 1.00 1.00 H new ATOM 167 N LYS A 10 1.441 9.216 -6.840 1.00 1.00 N ATOM 168 CA LYS A 10 -0.018 9.103 -6.816 1.00 1.00 C ATOM 169 C LYS A 10 -0.650 10.450 -7.192 1.00 1.00 C ATOM 170 O LYS A 10 -1.622 10.504 -7.945 1.00 1.00 O ATOM 171 CB LYS A 10 -0.452 8.635 -5.399 1.00 1.00 C ATOM 172 CG LYS A 10 -1.833 7.928 -5.417 1.00 1.00 C ATOM 173 CD LYS A 10 -2.165 7.314 -4.016 1.00 1.00 C ATOM 174 CE LYS A 10 -1.456 5.955 -3.808 1.00 1.00 C ATOM 175 NZ LYS A 10 -1.912 4.992 -4.850 1.00 1.00 N ATOM 0 H LYS A 10 1.877 9.157 -5.920 1.00 1.00 H new ATOM 0 HA LYS A 10 -0.361 8.370 -7.546 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.298 7.954 -4.997 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -0.494 9.495 -4.730 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -2.608 8.641 -5.699 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -1.834 7.142 -6.172 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.860 8.008 -3.232 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -3.243 7.181 -3.922 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.375 6.084 -3.865 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.678 5.565 -2.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.814 4.021 -4.492 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.909 5.177 -5.081 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.331 5.105 -5.705 1.00 1.00 H new ATOM 189 N PHE A 11 -0.071 11.534 -6.669 1.00 1.00 N ATOM 190 CA PHE A 11 -0.558 12.884 -6.960 1.00 1.00 C ATOM 191 C PHE A 11 -0.446 13.140 -8.459 1.00 1.00 C ATOM 192 O PHE A 11 -1.408 13.538 -9.116 1.00 1.00 O ATOM 193 CB PHE A 11 0.304 13.889 -6.175 1.00 1.00 C ATOM 194 CG PHE A 11 -0.126 15.333 -6.437 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.383 15.774 -5.997 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.739 16.243 -7.093 1.00 1.00 C ATOM 197 CE1 PHE A 11 -1.778 17.101 -6.210 1.00 1.00 C ATOM 198 CE2 PHE A 11 0.334 17.565 -7.304 1.00 1.00 C ATOM 199 CZ PHE A 11 -0.921 17.994 -6.861 1.00 1.00 C ATOM 0 H PHE A 11 0.734 11.503 -6.043 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.601 12.993 -6.664 1.00 1.00 H new ATOM 0 HB2 PHE A 11 0.230 13.676 -5.109 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.351 13.765 -6.453 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.048 15.089 -5.493 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.711 15.916 -7.430 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -2.747 17.435 -5.870 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.992 18.256 -7.810 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.229 19.017 -7.022 1.00 1.00 H new ATOM 209 N LEU A 12 0.740 12.865 -8.984 1.00 1.00 N ATOM 210 CA LEU A 12 1.014 13.014 -10.414 1.00 1.00 C ATOM 211 C LEU A 12 0.220 11.976 -11.206 1.00 1.00 C ATOM 212 O LEU A 12 -0.287 12.260 -12.285 1.00 1.00 O ATOM 213 CB LEU A 12 2.520 12.802 -10.677 1.00 1.00 C ATOM 214 CG LEU A 12 3.377 13.854 -9.924 1.00 1.00 C ATOM 215 CD1 LEU A 12 4.871 13.511 -10.107 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.098 15.293 -10.436 1.00 1.00 C ATOM 0 H LEU A 12 1.536 12.535 -8.439 1.00 1.00 H new ATOM 0 HA LEU A 12 0.721 14.016 -10.728 1.00 1.00 H new ATOM 0 HB2 LEU A 12 2.809 11.800 -10.360 1.00 1.00 H new ATOM 0 HB3 LEU A 12 2.717 12.867 -11.747 1.00 1.00 H new ATOM 0 HG LEU A 12 3.110 13.824 -8.868 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.480 14.246 -9.581 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.069 12.519 -9.702 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.120 13.526 -11.168 1.00 1.00 H new ATOM 0 HD21 LEU A 12 3.716 16.002 -9.885 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.335 15.354 -11.498 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.046 15.535 -10.285 1.00 1.00 H new ATOM 228 N GLY A 13 0.156 10.766 -10.664 1.00 1.00 N ATOM 229 CA GLY A 13 -0.536 9.657 -11.318 1.00 1.00 C ATOM 230 C GLY A 13 -2.017 9.937 -11.518 1.00 1.00 C ATOM 231 O GLY A 13 -2.682 9.268 -12.307 1.00 1.00 O ATOM 0 H GLY A 13 0.577 10.525 -9.767 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.072 9.462 -12.285 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.417 8.754 -10.719 1.00 1.00 H new ATOM 235 N GLY A 14 -2.537 10.928 -10.804 1.00 1.00 N ATOM 236 CA GLY A 14 -3.951 11.309 -10.935 1.00 1.00 C ATOM 237 C GLY A 14 -4.070 12.395 -12.000 1.00 1.00 C ATOM 238 O GLY A 14 -4.952 12.361 -12.859 1.00 1.00 O ATOM 0 H GLY A 14 -2.010 11.484 -10.130 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -4.552 10.442 -11.211 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -4.334 11.672 -9.981 1.00 1.00 H new ATOM 242 N ILE A 15 -3.153 13.356 -11.918 1.00 1.00 N ATOM 243 CA ILE A 15 -3.087 14.488 -12.844 1.00 1.00 C ATOM 244 C ILE A 15 -2.567 14.061 -14.212 1.00 1.00 C ATOM 245 O ILE A 15 -2.892 14.687 -15.221 1.00 1.00 O ATOM 246 CB ILE A 15 -2.165 15.574 -12.244 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.711 16.003 -10.854 1.00 1.00 C ATOM 248 CG2 ILE A 15 -2.085 16.808 -13.185 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.676 16.864 -10.127 1.00 1.00 C ATOM 0 H ILE A 15 -2.428 13.373 -11.201 1.00 1.00 H new ATOM 0 HA ILE A 15 -4.093 14.883 -12.983 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.162 15.162 -12.133 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.639 16.561 -10.975 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.945 15.121 -10.258 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.431 17.560 -12.744 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.686 16.503 -14.152 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -3.082 17.228 -13.320 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -2.068 17.160 -9.154 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.758 16.292 -9.990 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -1.464 17.755 -10.718 1.00 1.00 H new ATOM 261 N VAL A 16 -1.723 13.026 -14.256 1.00 1.00 N ATOM 262 CA VAL A 16 -1.147 12.595 -15.535 1.00 1.00 C ATOM 263 C VAL A 16 -2.267 12.333 -16.555 1.00 1.00 C ATOM 264 O VAL A 16 -2.177 12.727 -17.717 1.00 1.00 O ATOM 265 CB VAL A 16 -0.273 11.323 -15.331 1.00 1.00 C ATOM 266 CG1 VAL A 16 -1.153 10.103 -14.980 1.00 1.00 C ATOM 267 CG2 VAL A 16 0.542 11.029 -16.606 1.00 1.00 C ATOM 0 H VAL A 16 -1.429 12.483 -13.445 1.00 1.00 H new ATOM 0 HA VAL A 16 -0.507 13.388 -15.923 1.00 1.00 H new ATOM 0 HB VAL A 16 0.410 11.508 -14.502 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.521 9.226 -14.842 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.702 10.303 -14.060 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.858 9.918 -15.790 1.00 1.00 H new ATOM 0 HG21 VAL A 16 1.150 10.137 -16.452 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -0.137 10.865 -17.442 1.00 1.00 H new ATOM 0 HG23 VAL A 16 1.191 11.877 -16.827 1.00 1.00 H new ATOM 277 N ARG A 17 -3.327 11.678 -16.082 1.00 1.00 N ATOM 278 CA ARG A 17 -4.486 11.369 -16.909 1.00 1.00 C ATOM 279 C ARG A 17 -5.235 12.659 -17.245 1.00 1.00 C ATOM 280 O ARG A 17 -5.730 12.828 -18.359 1.00 1.00 O ATOM 281 CB ARG A 17 -5.394 10.391 -16.131 1.00 1.00 C ATOM 282 CG ARG A 17 -6.648 9.947 -16.948 1.00 1.00 C ATOM 283 CD ARG A 17 -6.299 8.865 -17.988 1.00 1.00 C ATOM 284 NE ARG A 17 -5.738 7.680 -17.323 1.00 1.00 N ATOM 285 CZ ARG A 17 -6.506 6.801 -16.669 1.00 1.00 C ATOM 286 NH1 ARG A 17 -7.799 6.979 -16.593 1.00 1.00 N ATOM 287 NH2 ARG A 17 -5.960 5.759 -16.102 1.00 1.00 N ATOM 0 H ARG A 17 -3.404 11.349 -15.119 1.00 1.00 H new ATOM 0 HA ARG A 17 -4.176 10.904 -17.845 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -4.816 9.509 -15.854 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -5.719 10.864 -15.204 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.409 9.565 -16.267 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.078 10.812 -17.453 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -7.192 8.588 -18.548 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.582 9.260 -18.707 1.00 1.00 H new ATOM 0 HE ARG A 17 -4.731 7.523 -17.361 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -8.229 7.792 -17.034 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -8.378 6.305 -16.093 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -4.951 5.618 -16.159 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -6.542 5.087 -15.602 1.00 1.00 H new ATOM 301 N ALA A 18 -5.333 13.555 -16.261 1.00 1.00 N ATOM 302 CA ALA A 18 -6.047 14.819 -16.444 1.00 1.00 C ATOM 303 C ALA A 18 -5.458 15.631 -17.601 1.00 1.00 C ATOM 304 O ALA A 18 -6.192 16.258 -18.362 1.00 1.00 O ATOM 305 CB ALA A 18 -5.987 15.644 -15.150 1.00 1.00 C ATOM 0 H ALA A 18 -4.929 13.429 -15.333 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.084 14.587 -16.685 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.520 16.584 -15.293 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.451 15.083 -14.339 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.947 15.852 -14.899 1.00 1.00 H new ATOM 311 N MET A 19 -4.134 15.614 -17.725 1.00 1.00 N ATOM 312 CA MET A 19 -3.457 16.348 -18.781 1.00 1.00 C ATOM 313 C MET A 19 -3.904 15.861 -20.159 1.00 1.00 C ATOM 314 O MET A 19 -4.406 16.636 -20.974 1.00 1.00 O ATOM 315 CB MET A 19 -1.949 16.105 -18.613 1.00 1.00 C ATOM 316 CG MET A 19 -1.410 16.863 -17.386 1.00 1.00 C ATOM 317 SD MET A 19 0.336 16.441 -17.115 1.00 1.00 S ATOM 318 CE MET A 19 1.051 17.149 -18.626 1.00 1.00 C ATOM 0 H MET A 19 -3.511 15.098 -17.104 1.00 1.00 H new ATOM 0 HA MET A 19 -3.698 17.409 -18.710 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.758 15.038 -18.501 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.421 16.431 -19.509 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.514 17.937 -17.537 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.996 16.607 -16.503 1.00 1.00 H new ATOM 0 HE1 MET A 19 2.117 17.323 -18.477 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.909 16.456 -19.455 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.557 18.094 -18.854 1.00 1.00 H new ATOM 328 N LEU A 20 -3.719 14.571 -20.397 1.00 1.00 N ATOM 329 CA LEU A 20 -4.107 13.959 -21.668 1.00 1.00 C ATOM 330 C LEU A 20 -5.620 14.079 -21.834 1.00 1.00 C ATOM 331 O LEU A 20 -6.127 14.352 -22.921 1.00 1.00 O ATOM 332 CB LEU A 20 -3.676 12.467 -21.674 1.00 1.00 C ATOM 333 CG LEU A 20 -2.190 12.304 -22.081 1.00 1.00 C ATOM 334 CD1 LEU A 20 -1.271 13.080 -21.115 1.00 1.00 C ATOM 335 CD2 LEU A 20 -1.819 10.810 -22.058 1.00 1.00 C ATOM 0 H LEU A 20 -3.302 13.923 -19.728 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.615 14.468 -22.497 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.832 12.039 -20.684 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -4.307 11.908 -22.366 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.054 12.706 -23.085 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -0.232 12.952 -21.419 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.528 14.139 -21.140 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.402 12.698 -20.102 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -0.774 10.690 -22.344 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -1.968 10.413 -21.054 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.452 10.267 -22.760 1.00 1.00 H new ATOM 347 N GLY A 21 -6.323 13.871 -20.733 1.00 1.00 N ATOM 348 CA GLY A 21 -7.780 13.955 -20.730 1.00 1.00 C ATOM 349 C GLY A 21 -8.225 15.380 -21.026 1.00 1.00 C ATOM 350 O GLY A 21 -9.295 15.608 -21.590 1.00 1.00 O ATOM 0 H GLY A 21 -5.911 13.643 -19.828 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -8.192 13.275 -21.476 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -8.168 13.639 -19.762 1.00 1.00 H new