USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 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= -0.04 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= -0.497 (180deg=-0.511) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 6.703 7.827 0.757 1.00 1.00 N ATOM 63 CA TYR A 4 6.079 9.075 0.296 1.00 1.00 C ATOM 64 C TYR A 4 6.255 9.212 -1.228 1.00 1.00 C ATOM 65 O TYR A 4 5.513 9.941 -1.888 1.00 1.00 O ATOM 66 CB TYR A 4 6.689 10.292 1.101 1.00 1.00 C ATOM 67 CG TYR A 4 7.190 11.418 0.181 1.00 1.00 C ATOM 68 CD1 TYR A 4 6.315 12.435 -0.237 1.00 1.00 C ATOM 69 CD2 TYR A 4 8.525 11.428 -0.255 1.00 1.00 C ATOM 70 CE1 TYR A 4 6.777 13.455 -1.080 1.00 1.00 C ATOM 71 CE2 TYR A 4 8.982 12.447 -1.098 1.00 1.00 C ATOM 72 CZ TYR A 4 8.108 13.461 -1.510 1.00 1.00 C ATOM 73 OH TYR A 4 8.562 14.462 -2.344 1.00 1.00 O ATOM 0 HA TYR A 4 5.006 9.064 0.489 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.933 10.690 1.778 1.00 1.00 H new ATOM 0 HB3 TYR A 4 7.515 9.937 1.718 1.00 1.00 H new ATOM 0 HD1 TYR A 4 5.286 12.431 0.091 1.00 1.00 H new ATOM 0 HD2 TYR A 4 9.201 10.647 0.061 1.00 1.00 H new ATOM 0 HE1 TYR A 4 6.104 14.238 -1.398 1.00 1.00 H new ATOM 0 HE2 TYR A 4 10.009 12.452 -1.431 1.00 1.00 H new ATOM 0 HH TYR A 4 9.510 14.315 -2.545 1.00 1.00 H new ATOM 83 N THR A 5 7.241 8.501 -1.765 1.00 1.00 N ATOM 84 CA THR A 5 7.515 8.531 -3.198 1.00 1.00 C ATOM 85 C THR A 5 6.322 7.982 -3.983 1.00 1.00 C ATOM 86 O THR A 5 5.902 8.574 -4.977 1.00 1.00 O ATOM 87 CB THR A 5 8.776 7.703 -3.493 1.00 1.00 C ATOM 88 OG1 THR A 5 9.842 8.167 -2.676 1.00 1.00 O ATOM 89 CG2 THR A 5 9.176 7.828 -4.972 1.00 1.00 C ATOM 0 H THR A 5 7.864 7.897 -1.230 1.00 1.00 H new ATOM 0 HA THR A 5 7.680 9.562 -3.509 1.00 1.00 H new ATOM 0 HB THR A 5 8.566 6.656 -3.277 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.648 7.641 -2.860 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.071 7.234 -5.158 1.00 1.00 H new ATOM 0 HG22 THR A 5 8.363 7.466 -5.601 1.00 1.00 H new ATOM 0 HG23 THR A 5 9.379 8.873 -5.207 1.00 1.00 H new ATOM 97 N ILE A 6 5.768 6.852 -3.526 1.00 1.00 N ATOM 98 CA ILE A 6 4.610 6.249 -4.196 1.00 1.00 C ATOM 99 C ILE A 6 3.429 7.211 -4.102 1.00 1.00 C ATOM 100 O ILE A 6 2.715 7.421 -5.074 1.00 1.00 O ATOM 101 CB ILE A 6 4.250 4.865 -3.563 1.00 1.00 C ATOM 102 CG1 ILE A 6 5.347 3.816 -3.907 1.00 1.00 C ATOM 103 CG2 ILE A 6 2.884 4.342 -4.102 1.00 1.00 C ATOM 104 CD1 ILE A 6 6.713 4.190 -3.320 1.00 1.00 C ATOM 0 H ILE A 6 6.098 6.343 -2.706 1.00 1.00 H new ATOM 0 HA ILE A 6 4.854 6.072 -5.243 1.00 1.00 H new ATOM 0 HB ILE A 6 4.185 5.003 -2.484 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.045 2.840 -3.527 1.00 1.00 H new ATOM 0 HG13 ILE A 6 5.432 3.724 -4.990 1.00 1.00 H new ATOM 0 HG21 ILE A 6 2.658 3.378 -3.646 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.098 5.055 -3.853 1.00 1.00 H new ATOM 0 HG23 ILE A 6 2.940 4.227 -5.184 1.00 1.00 H new ATOM 0 HD11 ILE A 6 7.445 3.428 -3.587 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.030 5.153 -3.720 1.00 1.00 H new ATOM 0 HD13 ILE A 6 6.637 4.255 -2.235 1.00 1.00 H new ATOM 116 N LYS A 7 3.229 7.796 -2.925 1.00 1.00 N ATOM 117 CA LYS A 7 2.120 8.727 -2.732 1.00 1.00 C ATOM 118 C LYS A 7 2.189 9.874 -3.738 1.00 1.00 C ATOM 119 O LYS A 7 1.207 10.181 -4.414 1.00 1.00 O ATOM 120 CB LYS A 7 2.178 9.288 -1.293 1.00 1.00 C ATOM 121 CG LYS A 7 1.025 10.283 -1.043 1.00 1.00 C ATOM 122 CD LYS A 7 1.032 10.745 0.421 1.00 1.00 C ATOM 123 CE LYS A 7 -0.119 11.730 0.658 1.00 1.00 C ATOM 124 NZ LYS A 7 -0.127 12.155 2.086 1.00 1.00 N ATOM 0 H LYS A 7 3.811 7.646 -2.101 1.00 1.00 H new ATOM 0 HA LYS A 7 1.181 8.196 -2.888 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.119 8.469 -0.576 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.134 9.785 -1.130 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.128 11.144 -1.704 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.071 9.812 -1.279 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.930 9.886 1.084 1.00 1.00 H new ATOM 0 HD3 LYS A 7 1.984 11.220 0.658 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -0.006 12.599 0.010 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -1.070 11.262 0.402 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.908 12.823 2.245 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.254 11.322 2.695 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.776 12.617 2.316 1.00 1.00 H new ATOM 138 N LEU A 8 3.349 10.507 -3.822 1.00 1.00 N ATOM 139 CA LEU A 8 3.535 11.626 -4.738 1.00 1.00 C ATOM 140 C LEU A 8 3.440 11.144 -6.178 1.00 1.00 C ATOM 141 O LEU A 8 2.857 11.796 -7.034 1.00 1.00 O ATOM 142 CB LEU A 8 4.905 12.304 -4.478 1.00 1.00 C ATOM 143 CG LEU A 8 4.936 13.757 -5.069 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.068 14.744 -4.223 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.388 14.274 -5.123 1.00 1.00 C ATOM 0 H LEU A 8 4.173 10.268 -3.271 1.00 1.00 H new ATOM 0 HA LEU A 8 2.748 12.360 -4.567 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.099 12.340 -3.406 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.700 11.708 -4.926 1.00 1.00 H new ATOM 0 HG LEU A 8 4.519 13.711 -6.075 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.115 15.740 -4.664 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.034 14.401 -4.212 1.00 1.00 H new ATOM 0 HD13 LEU A 8 4.449 14.781 -3.203 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.400 15.283 -5.535 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.807 14.287 -4.117 1.00 1.00 H new ATOM 0 HD23 LEU A 8 6.985 13.617 -5.756 1.00 1.00 H new ATOM 157 N ALA A 9 4.040 9.997 -6.443 1.00 1.00 N ATOM 158 CA ALA A 9 4.038 9.445 -7.795 1.00 1.00 C ATOM 159 C ALA A 9 2.611 9.355 -8.351 1.00 1.00 C ATOM 160 O ALA A 9 2.350 9.741 -9.490 1.00 1.00 O ATOM 161 CB ALA A 9 4.685 8.055 -7.802 1.00 1.00 C ATOM 0 H ALA A 9 4.531 9.431 -5.751 1.00 1.00 H new ATOM 0 HA ALA A 9 4.616 10.115 -8.432 1.00 1.00 H new ATOM 0 HB1 ALA A 9 4.677 7.655 -8.816 1.00 1.00 H new ATOM 0 HB2 ALA A 9 5.714 8.131 -7.450 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.125 7.390 -7.145 1.00 1.00 H new ATOM 167 N LYS A 10 1.700 8.856 -7.523 1.00 1.00 N ATOM 168 CA LYS A 10 0.295 8.727 -7.905 1.00 1.00 C ATOM 169 C LYS A 10 -0.311 10.108 -8.142 1.00 1.00 C ATOM 170 O LYS A 10 -1.035 10.323 -9.114 1.00 1.00 O ATOM 171 CB LYS A 10 -0.458 8.016 -6.767 1.00 1.00 C ATOM 172 CG LYS A 10 0.071 6.559 -6.558 1.00 1.00 C ATOM 173 CD LYS A 10 -0.525 5.569 -7.583 1.00 1.00 C ATOM 174 CE LYS A 10 0.004 4.150 -7.298 1.00 1.00 C ATOM 175 NZ LYS A 10 1.476 4.116 -7.525 1.00 1.00 N ATOM 0 H LYS A 10 1.909 8.532 -6.579 1.00 1.00 H new ATOM 0 HA LYS A 10 0.213 8.149 -8.826 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -0.344 8.583 -5.843 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -1.524 7.989 -6.995 1.00 1.00 H new ATOM 0 HG2 LYS A 10 1.158 6.554 -6.640 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -0.174 6.226 -5.549 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -1.613 5.581 -7.525 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.256 5.872 -8.595 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.223 3.865 -6.271 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -0.492 3.428 -7.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 1.827 3.147 -7.383 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 1.684 4.420 -8.497 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 1.946 4.757 -6.854 1.00 1.00 H new ATOM 189 N PHE A 11 0.003 11.039 -7.247 1.00 1.00 N ATOM 190 CA PHE A 11 -0.502 12.413 -7.356 1.00 1.00 C ATOM 191 C PHE A 11 -0.098 12.999 -8.703 1.00 1.00 C ATOM 192 O PHE A 11 -0.930 13.511 -9.446 1.00 1.00 O ATOM 193 CB PHE A 11 0.090 13.257 -6.213 1.00 1.00 C ATOM 194 CG PHE A 11 -0.429 14.694 -6.255 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.769 14.956 -5.932 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.428 15.769 -6.591 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.254 16.268 -5.949 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.064 17.078 -6.599 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.403 17.328 -6.280 1.00 1.00 C ATOM 0 H PHE A 11 0.603 10.873 -6.439 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.590 12.416 -7.282 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -0.165 12.804 -5.255 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.178 13.259 -6.286 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.428 14.142 -5.669 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.461 15.579 -6.841 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.288 16.463 -5.706 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.591 17.898 -6.852 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.780 18.340 -6.289 1.00 1.00 H new ATOM 209 N LEU A 12 1.184 12.873 -9.020 1.00 1.00 N ATOM 210 CA LEU A 12 1.704 13.351 -10.302 1.00 1.00 C ATOM 211 C LEU A 12 1.079 12.543 -11.434 1.00 1.00 C ATOM 212 O LEU A 12 0.711 13.090 -12.470 1.00 1.00 O ATOM 213 CB LEU A 12 3.236 13.184 -10.352 1.00 1.00 C ATOM 214 CG LEU A 12 3.931 14.024 -9.250 1.00 1.00 C ATOM 215 CD1 LEU A 12 5.444 13.733 -9.274 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.681 15.546 -9.440 1.00 1.00 C ATOM 0 H LEU A 12 1.883 12.446 -8.412 1.00 1.00 H new ATOM 0 HA LEU A 12 1.454 14.406 -10.412 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.493 12.132 -10.227 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.605 13.488 -11.331 1.00 1.00 H new ATOM 0 HG LEU A 12 3.508 13.742 -8.286 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.940 14.321 -8.501 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.614 12.672 -9.088 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.850 14.000 -10.250 1.00 1.00 H new ATOM 0 HD21 LEU A 12 4.185 16.099 -8.647 1.00 1.00 H new ATOM 0 HD22 LEU A 12 4.072 15.861 -10.407 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.610 15.747 -9.399 1.00 1.00 H new ATOM 228 N GLY A 13 0.978 11.232 -11.222 1.00 1.00 N ATOM 229 CA GLY A 13 0.411 10.340 -12.226 1.00 1.00 C ATOM 230 C GLY A 13 -1.068 10.630 -12.452 1.00 1.00 C ATOM 231 O GLY A 13 -1.657 10.198 -13.442 1.00 1.00 O ATOM 0 H GLY A 13 1.281 10.767 -10.366 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.954 10.454 -13.164 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.536 9.305 -11.908 1.00 1.00 H new ATOM 235 N GLY A 14 -1.670 11.369 -11.526 1.00 1.00 N ATOM 236 CA GLY A 14 -3.085 11.738 -11.644 1.00 1.00 C ATOM 237 C GLY A 14 -3.195 12.976 -12.522 1.00 1.00 C ATOM 238 O GLY A 14 -4.045 13.060 -13.409 1.00 1.00 O ATOM 0 H GLY A 14 -1.208 11.725 -10.689 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.655 10.916 -12.077 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.508 11.935 -10.659 1.00 1.00 H new ATOM 242 N ILE A 15 -2.305 13.932 -12.258 1.00 1.00 N ATOM 243 CA ILE A 15 -2.247 15.187 -13.004 1.00 1.00 C ATOM 244 C ILE A 15 -1.701 14.950 -14.403 1.00 1.00 C ATOM 245 O ILE A 15 -2.164 15.558 -15.365 1.00 1.00 O ATOM 246 CB ILE A 15 -1.357 16.210 -12.256 1.00 1.00 C ATOM 247 CG1 ILE A 15 -1.899 16.418 -10.814 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.353 17.568 -13.008 1.00 1.00 C ATOM 249 CD1 ILE A 15 -0.883 17.208 -9.981 1.00 1.00 C ATOM 0 H ILE A 15 -1.604 13.858 -11.521 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.257 15.587 -13.087 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.338 15.825 -12.212 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -2.848 16.952 -10.847 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.093 15.453 -10.347 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.724 18.279 -12.472 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.962 17.425 -14.015 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -2.370 17.955 -13.065 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.271 17.349 -8.972 1.00 1.00 H new ATOM 0 HD12 ILE A 15 0.056 16.657 -9.935 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.711 18.180 -10.443 1.00 1.00 H new ATOM 261 N VAL A 16 -0.679 14.094 -14.525 1.00 1.00 N ATOM 262 CA VAL A 16 -0.076 13.854 -15.840 1.00 1.00 C ATOM 263 C VAL A 16 -1.170 13.439 -16.836 1.00 1.00 C ATOM 264 O VAL A 16 -1.239 13.939 -17.956 1.00 1.00 O ATOM 265 CB VAL A 16 1.063 12.781 -15.731 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.503 11.340 -15.776 1.00 1.00 C ATOM 267 CG2 VAL A 16 2.081 12.958 -16.879 1.00 1.00 C ATOM 0 H VAL A 16 -0.263 13.571 -13.755 1.00 1.00 H new ATOM 0 HA VAL A 16 0.384 14.771 -16.209 1.00 1.00 H new ATOM 0 HB VAL A 16 1.553 12.933 -14.769 1.00 1.00 H new ATOM 0 HG11 VAL A 16 1.324 10.628 -15.698 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.187 11.191 -14.945 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.024 11.184 -16.717 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.865 12.206 -16.789 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.574 12.841 -17.837 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.524 13.952 -16.822 1.00 1.00 H new ATOM 277 N ARG A 17 -2.035 12.538 -16.379 1.00 1.00 N ATOM 278 CA ARG A 17 -3.153 12.061 -17.176 1.00 1.00 C ATOM 279 C ARG A 17 -4.140 13.204 -17.421 1.00 1.00 C ATOM 280 O ARG A 17 -4.735 13.299 -18.491 1.00 1.00 O ATOM 281 CB ARG A 17 -3.835 10.894 -16.436 1.00 1.00 C ATOM 282 CG ARG A 17 -5.056 10.335 -17.208 1.00 1.00 C ATOM 283 CD ARG A 17 -4.656 9.769 -18.589 1.00 1.00 C ATOM 284 NE ARG A 17 -5.744 8.951 -19.125 1.00 1.00 N ATOM 285 CZ ARG A 17 -5.644 8.340 -20.309 1.00 1.00 C ATOM 286 NH1 ARG A 17 -4.550 8.442 -21.017 1.00 1.00 N ATOM 287 NH2 ARG A 17 -6.643 7.633 -20.761 1.00 1.00 N ATOM 0 H ARG A 17 -1.978 12.122 -15.450 1.00 1.00 H new ATOM 0 HA ARG A 17 -2.798 11.707 -18.144 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.111 10.094 -16.280 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.156 11.231 -15.450 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -5.530 9.551 -16.618 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -5.795 11.126 -17.340 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -4.431 10.585 -19.275 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -3.750 9.170 -18.498 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.600 8.844 -18.581 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -3.765 8.991 -20.667 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -4.481 7.973 -21.920 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -7.498 7.548 -20.211 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -6.569 7.166 -21.665 1.00 1.00 H new ATOM 301 N ALA A 18 -4.326 14.060 -16.408 1.00 1.00 N ATOM 302 CA ALA A 18 -5.265 15.182 -16.525 1.00 1.00 C ATOM 303 C ALA A 18 -4.906 16.081 -17.714 1.00 1.00 C ATOM 304 O ALA A 18 -5.784 16.513 -18.457 1.00 1.00 O ATOM 305 CB ALA A 18 -5.280 16.012 -15.226 1.00 1.00 C ATOM 0 H ALA A 18 -3.846 13.999 -15.510 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.259 14.768 -16.694 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -5.982 16.839 -15.331 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -5.587 15.379 -14.393 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.282 16.405 -15.034 1.00 1.00 H new ATOM 311 N MET A 19 -3.612 16.349 -17.884 1.00 1.00 N ATOM 312 CA MET A 19 -3.133 17.185 -18.974 1.00 1.00 C ATOM 313 C MET A 19 -3.510 16.578 -20.324 1.00 1.00 C ATOM 314 O MET A 19 -4.159 17.212 -21.152 1.00 1.00 O ATOM 315 CB MET A 19 -1.607 17.258 -18.868 1.00 1.00 C ATOM 316 CG MET A 19 -1.180 18.065 -17.633 1.00 1.00 C ATOM 317 SD MET A 19 0.627 18.141 -17.575 1.00 1.00 S ATOM 318 CE MET A 19 0.770 19.409 -16.292 1.00 1.00 C ATOM 0 H MET A 19 -2.875 15.995 -17.274 1.00 1.00 H new ATOM 0 HA MET A 19 -3.583 18.175 -18.904 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.194 16.251 -18.810 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.198 17.718 -19.767 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.598 19.071 -17.677 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.567 17.599 -16.727 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.823 19.612 -16.097 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.280 20.323 -16.628 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.293 19.057 -15.377 1.00 1.00 H new ATOM 328 N LEU A 20 -3.099 15.336 -20.523 1.00 1.00 N ATOM 329 CA LEU A 20 -3.401 14.618 -21.762 1.00 1.00 C ATOM 330 C LEU A 20 -4.913 14.476 -21.895 1.00 1.00 C ATOM 331 O LEU A 20 -5.471 14.591 -22.986 1.00 1.00 O ATOM 332 CB LEU A 20 -2.721 13.223 -21.737 1.00 1.00 C ATOM 333 CG LEU A 20 -1.252 13.299 -22.231 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.438 14.287 -21.370 1.00 1.00 C ATOM 335 CD2 LEU A 20 -0.622 11.898 -22.157 1.00 1.00 C ATOM 0 H LEU A 20 -2.556 14.800 -19.846 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.017 15.172 -22.619 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -2.745 12.823 -20.723 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.282 12.532 -22.366 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.241 13.655 -23.261 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.589 14.325 -21.733 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -0.883 15.280 -21.436 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -0.444 13.955 -20.332 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.411 11.945 -22.503 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -0.644 11.543 -21.127 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.186 11.212 -22.789 1.00 1.00 H new ATOM 347 N GLY A 21 -5.561 14.242 -20.764 1.00 1.00 N ATOM 348 CA GLY A 21 -7.015 14.103 -20.738 1.00 1.00 C ATOM 349 C GLY A 21 -7.660 15.406 -21.169 1.00 1.00 C ATOM 350 O GLY A 21 -8.697 15.414 -21.827 1.00 1.00 O ATOM 0 H GLY A 21 -5.109 14.144 -19.855 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.325 13.296 -21.401 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.347 13.836 -19.735 1.00 1.00 H new