USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 THR OG1 : rot -138:sc= 0.397 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0324 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.435 X(o=-0.43,f=-0.43) USER MOD Single : A 17 MET CE :methyl -111:sc= -0.93 (180deg=-3.63!) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.162 (180deg=-0.984) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.030 0.724 -2.090 1.00 0.00 N ATOM 32 CA ASP A 3 7.434 1.338 -3.380 1.00 0.00 C ATOM 33 C ASP A 3 8.957 1.404 -3.464 1.00 0.00 C ATOM 34 O ASP A 3 9.536 2.462 -3.604 1.00 0.00 O ATOM 35 CB ASP A 3 6.854 2.743 -3.443 1.00 0.00 C ATOM 36 CG ASP A 3 7.056 3.325 -4.843 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.372 2.882 -5.752 1.00 0.00 O ATOM 38 OD2 ASP A 3 7.891 4.203 -4.984 1.00 0.00 O ATOM 0 HA ASP A 3 7.063 0.741 -4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.792 2.719 -3.199 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.337 3.379 -2.702 1.00 0.00 H new ATOM 43 N GLY A 4 9.612 0.281 -3.372 1.00 0.00 N ATOM 44 CA GLY A 4 11.103 0.292 -3.439 1.00 0.00 C ATOM 45 C GLY A 4 11.649 0.800 -2.107 1.00 0.00 C ATOM 46 O GLY A 4 11.599 0.105 -1.113 1.00 0.00 O ATOM 0 H GLY A 4 9.186 -0.638 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.479 -0.710 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.440 0.932 -4.254 1.00 0.00 H new ATOM 50 N ILE A 5 12.162 2.009 -2.081 1.00 0.00 N ATOM 51 CA ILE A 5 12.706 2.578 -0.806 1.00 0.00 C ATOM 52 C ILE A 5 11.852 2.099 0.368 1.00 0.00 C ATOM 53 O ILE A 5 12.340 1.884 1.460 1.00 0.00 O ATOM 54 CB ILE A 5 12.700 4.113 -0.885 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.703 4.722 0.524 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.456 4.578 -1.636 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.502 6.235 0.429 1.00 0.00 C ATOM 0 H ILE A 5 12.227 2.627 -2.890 1.00 0.00 H new ATOM 0 HA ILE A 5 13.731 2.239 -0.657 1.00 0.00 H new ATOM 0 HB ILE A 5 13.595 4.442 -1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.910 4.277 1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.646 4.501 1.025 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.451 5.667 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.463 4.162 -2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.565 4.238 -1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.504 6.666 1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.310 6.673 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.548 6.446 -0.054 1.00 0.00 H new ATOM 69 N PHE A 6 10.583 1.917 0.148 1.00 0.00 N ATOM 70 CA PHE A 6 9.704 1.436 1.244 1.00 0.00 C ATOM 71 C PHE A 6 9.311 -0.020 0.972 1.00 0.00 C ATOM 72 O PHE A 6 8.199 -0.307 0.576 1.00 0.00 O ATOM 73 CB PHE A 6 8.454 2.310 1.308 1.00 0.00 C ATOM 74 CG PHE A 6 8.572 3.243 2.486 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.464 2.746 3.790 1.00 0.00 C ATOM 76 CD2 PHE A 6 8.796 4.607 2.272 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.579 3.615 4.881 1.00 0.00 C ATOM 78 CE2 PHE A 6 8.911 5.477 3.362 1.00 0.00 C ATOM 79 CZ PHE A 6 8.802 4.981 4.667 1.00 0.00 C ATOM 0 H PHE A 6 10.116 2.081 -0.744 1.00 0.00 H new ATOM 0 HA PHE A 6 10.231 1.495 2.196 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.344 2.880 0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.564 1.689 1.407 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.292 1.692 3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.880 4.989 1.265 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.496 3.232 5.888 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.084 6.530 3.197 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.890 5.652 5.509 1.00 0.00 H new ATOM 89 N THR A 7 10.216 -0.942 1.181 1.00 0.00 N ATOM 90 CA THR A 7 9.893 -2.373 0.934 1.00 0.00 C ATOM 91 C THR A 7 11.082 -3.235 1.358 1.00 0.00 C ATOM 92 O THR A 7 11.748 -2.947 2.333 1.00 0.00 O ATOM 93 CB THR A 7 9.596 -2.588 -0.554 1.00 0.00 C ATOM 94 OG1 THR A 7 9.146 -3.920 -0.755 1.00 0.00 O ATOM 95 CG2 THR A 7 10.860 -2.345 -1.381 1.00 0.00 C ATOM 0 H THR A 7 11.164 -0.762 1.512 1.00 0.00 H new ATOM 0 HA THR A 7 9.014 -2.656 1.513 1.00 0.00 H new ATOM 0 HB THR A 7 8.824 -1.887 -0.871 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.560 -4.286 -1.564 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.639 -2.500 -2.437 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.203 -1.322 -1.229 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.639 -3.040 -1.067 1.00 0.00 H new ATOM 103 N ASP A 8 11.358 -4.291 0.644 1.00 0.00 N ATOM 104 CA ASP A 8 12.505 -5.155 1.030 1.00 0.00 C ATOM 105 C ASP A 8 13.730 -4.792 0.192 1.00 0.00 C ATOM 106 O ASP A 8 14.762 -4.432 0.723 1.00 0.00 O ATOM 107 CB ASP A 8 12.141 -6.621 0.800 1.00 0.00 C ATOM 108 CG ASP A 8 13.369 -7.498 1.051 1.00 0.00 C ATOM 109 OD1 ASP A 8 14.031 -7.284 2.054 1.00 0.00 O ATOM 110 OD2 ASP A 8 13.626 -8.370 0.237 1.00 0.00 O ATOM 0 H ASP A 8 10.843 -4.590 -0.184 1.00 0.00 H new ATOM 0 HA ASP A 8 12.734 -5.000 2.084 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.330 -6.914 1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.783 -6.762 -0.220 1.00 0.00 H new ATOM 115 N SER A 9 13.625 -4.891 -1.109 1.00 0.00 N ATOM 116 CA SER A 9 14.786 -4.554 -1.990 1.00 0.00 C ATOM 117 C SER A 9 15.560 -3.367 -1.402 1.00 0.00 C ATOM 118 O SER A 9 16.717 -3.480 -1.050 1.00 0.00 O ATOM 119 CB SER A 9 14.281 -4.174 -3.380 1.00 0.00 C ATOM 120 OG SER A 9 12.910 -3.809 -3.300 1.00 0.00 O ATOM 0 H SER A 9 12.783 -5.191 -1.601 1.00 0.00 H new ATOM 0 HA SER A 9 15.442 -5.422 -2.057 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.867 -3.345 -3.778 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.406 -5.012 -4.066 1.00 0.00 H new ATOM 0 HG SER A 9 12.584 -3.563 -4.191 1.00 0.00 H new ATOM 126 N TYR A 10 14.926 -2.230 -1.296 1.00 0.00 N ATOM 127 CA TYR A 10 15.610 -1.032 -0.735 1.00 0.00 C ATOM 128 C TYR A 10 16.311 -1.396 0.576 1.00 0.00 C ATOM 129 O TYR A 10 17.447 -1.046 0.801 1.00 0.00 O ATOM 130 CB TYR A 10 14.562 0.075 -0.521 1.00 0.00 C ATOM 131 CG TYR A 10 14.382 0.410 0.950 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.593 -0.411 1.764 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.003 1.542 1.494 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.424 -0.104 3.119 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.833 1.850 2.849 1.00 0.00 C ATOM 136 CZ TYR A 10 14.044 1.027 3.661 1.00 0.00 C ATOM 137 OH TYR A 10 13.878 1.331 4.997 1.00 0.00 O ATOM 0 H TYR A 10 13.957 -2.080 -1.576 1.00 0.00 H new ATOM 0 HA TYR A 10 16.372 -0.671 -1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.865 0.971 -1.063 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.607 -0.243 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.113 -1.284 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.613 2.177 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.816 -0.739 3.745 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.311 2.723 3.268 1.00 0.00 H new ATOM 0 HH TYR A 10 14.376 2.147 5.211 1.00 0.00 H new ATOM 147 N SER A 11 15.645 -2.089 1.445 1.00 0.00 N ATOM 148 CA SER A 11 16.287 -2.456 2.731 1.00 0.00 C ATOM 149 C SER A 11 17.602 -3.180 2.439 1.00 0.00 C ATOM 150 O SER A 11 18.554 -3.092 3.189 1.00 0.00 O ATOM 151 CB SER A 11 15.343 -3.364 3.511 1.00 0.00 C ATOM 152 OG SER A 11 15.977 -3.789 4.710 1.00 0.00 O ATOM 0 H SER A 11 14.687 -2.417 1.323 1.00 0.00 H new ATOM 0 HA SER A 11 16.495 -1.565 3.323 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.420 -2.833 3.744 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.070 -4.228 2.906 1.00 0.00 H new ATOM 0 HG SER A 11 15.370 -4.371 5.212 1.00 0.00 H new ATOM 158 N ARG A 12 17.660 -3.890 1.348 1.00 0.00 N ATOM 159 CA ARG A 12 18.915 -4.618 0.992 1.00 0.00 C ATOM 160 C ARG A 12 19.816 -3.716 0.133 1.00 0.00 C ATOM 161 O ARG A 12 21.025 -3.833 0.154 1.00 0.00 O ATOM 162 CB ARG A 12 18.570 -5.911 0.234 1.00 0.00 C ATOM 163 CG ARG A 12 18.170 -5.613 -1.217 1.00 0.00 C ATOM 164 CD ARG A 12 18.649 -6.753 -2.118 1.00 0.00 C ATOM 165 NE ARG A 12 18.420 -8.056 -1.433 1.00 0.00 N ATOM 166 CZ ARG A 12 17.982 -9.081 -2.112 1.00 0.00 C ATOM 167 NH1 ARG A 12 16.715 -9.175 -2.407 1.00 0.00 N ATOM 168 NH2 ARG A 12 18.813 -10.012 -2.496 1.00 0.00 N ATOM 0 H ARG A 12 16.893 -3.999 0.685 1.00 0.00 H new ATOM 0 HA ARG A 12 19.451 -4.880 1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.428 -6.583 0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.754 -6.426 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.088 -5.504 -1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.609 -4.669 -1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 12 18.114 -6.730 -3.067 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.708 -6.631 -2.346 1.00 0.00 H new ATOM 0 HE ARG A 12 18.605 -8.147 -0.434 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.066 -8.447 -2.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.373 -9.976 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.804 -9.938 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.471 -10.813 -3.027 1.00 0.00 H new ATOM 182 N TYR A 13 19.236 -2.813 -0.615 1.00 0.00 N ATOM 183 CA TYR A 13 20.053 -1.898 -1.466 1.00 0.00 C ATOM 184 C TYR A 13 20.338 -0.625 -0.662 1.00 0.00 C ATOM 185 O TYR A 13 21.475 -0.250 -0.455 1.00 0.00 O ATOM 186 CB TYR A 13 19.278 -1.607 -2.780 1.00 0.00 C ATOM 187 CG TYR A 13 18.947 -0.131 -2.960 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.965 0.833 -2.953 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.615 0.267 -3.154 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.653 2.186 -3.133 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.306 1.620 -3.333 1.00 0.00 C ATOM 192 CZ TYR A 13 18.324 2.579 -3.321 1.00 0.00 C ATOM 193 OH TYR A 13 18.018 3.913 -3.498 1.00 0.00 O ATOM 0 H TYR A 13 18.228 -2.670 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 13 21.007 -2.347 -1.742 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.872 -1.947 -3.629 1.00 0.00 H new ATOM 0 HB3 TYR A 13 18.354 -2.185 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.992 0.531 -2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.828 -0.472 -3.165 1.00 0.00 H new ATOM 0 HE1 TYR A 13 20.439 2.927 -3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.280 1.924 -3.481 1.00 0.00 H new ATOM 0 HH TYR A 13 17.050 4.014 -3.616 1.00 0.00 H new ATOM 203 N ARG A 14 19.308 0.025 -0.200 1.00 0.00 N ATOM 204 CA ARG A 14 19.489 1.267 0.610 1.00 0.00 C ATOM 205 C ARG A 14 20.677 1.090 1.559 1.00 0.00 C ATOM 206 O ARG A 14 21.639 1.831 1.513 1.00 0.00 O ATOM 207 CB ARG A 14 18.225 1.526 1.440 1.00 0.00 C ATOM 208 CG ARG A 14 18.371 2.843 2.200 1.00 0.00 C ATOM 209 CD ARG A 14 18.138 2.600 3.692 1.00 0.00 C ATOM 210 NE ARG A 14 18.983 3.537 4.485 1.00 0.00 N ATOM 211 CZ ARG A 14 18.684 4.806 4.531 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.602 5.201 5.145 1.00 0.00 N ATOM 213 NH2 ARG A 14 19.467 5.682 3.962 1.00 0.00 N ATOM 0 H ARG A 14 18.338 -0.252 -0.349 1.00 0.00 H new ATOM 0 HA ARG A 14 19.672 2.108 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.352 1.565 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.063 0.706 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.365 3.259 2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.655 3.574 1.824 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.086 2.747 3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.383 1.569 3.946 1.00 0.00 H new ATOM 0 HE ARG A 14 19.795 3.186 4.992 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.989 4.517 5.589 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.369 6.193 5.180 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.312 5.374 3.481 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.233 6.674 3.998 1.00 0.00 H new ATOM 227 N LYS A 15 20.614 0.112 2.420 1.00 0.00 N ATOM 228 CA LYS A 15 21.734 -0.120 3.377 1.00 0.00 C ATOM 229 C LYS A 15 23.066 -0.079 2.625 1.00 0.00 C ATOM 230 O LYS A 15 23.978 0.633 2.997 1.00 0.00 O ATOM 231 CB LYS A 15 21.567 -1.491 4.038 1.00 0.00 C ATOM 232 CG LYS A 15 20.198 -1.575 4.719 1.00 0.00 C ATOM 233 CD LYS A 15 20.124 -0.552 5.854 1.00 0.00 C ATOM 234 CE LYS A 15 20.103 -1.282 7.198 1.00 0.00 C ATOM 235 NZ LYS A 15 20.223 -0.290 8.304 1.00 0.00 N ATOM 0 H LYS A 15 19.833 -0.539 2.503 1.00 0.00 H new ATOM 0 HA LYS A 15 21.723 0.657 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.661 -2.279 3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.358 -1.651 4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.408 -1.385 3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.037 -2.579 5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.980 0.121 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.229 0.061 5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.178 -1.848 7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.923 -1.999 7.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 20.209 -0.786 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.117 0.232 8.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.427 0.377 8.260 1.00 0.00 H new ATOM 249 N GLN A 16 23.187 -0.839 1.571 1.00 0.00 N ATOM 250 CA GLN A 16 24.462 -0.847 0.796 1.00 0.00 C ATOM 251 C GLN A 16 24.965 0.589 0.627 1.00 0.00 C ATOM 252 O GLN A 16 26.149 0.855 0.702 1.00 0.00 O ATOM 253 CB GLN A 16 24.223 -1.466 -0.586 1.00 0.00 C ATOM 254 CG GLN A 16 24.008 -2.976 -0.447 1.00 0.00 C ATOM 255 CD GLN A 16 25.117 -3.575 0.420 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.850 -4.160 1.451 1.00 0.00 O ATOM 257 NE2 GLN A 16 26.361 -3.452 0.043 1.00 0.00 N ATOM 0 H GLN A 16 22.458 -1.455 1.212 1.00 0.00 H new ATOM 0 HA GLN A 16 25.206 -1.436 1.333 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.353 -1.007 -1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 16 25.076 -1.269 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.035 -3.175 0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 16 24.008 -3.446 -1.431 1.00 0.00 H new ATOM 0 HE21 GLN A 16 26.585 -2.961 -0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 16 27.108 -3.847 0.614 1.00 0.00 H new ATOM 266 N MET A 17 24.076 1.515 0.398 1.00 0.00 N ATOM 267 CA MET A 17 24.502 2.933 0.222 1.00 0.00 C ATOM 268 C MET A 17 25.544 3.296 1.279 1.00 0.00 C ATOM 269 O MET A 17 26.715 3.434 0.985 1.00 0.00 O ATOM 270 CB MET A 17 23.287 3.852 0.364 1.00 0.00 C ATOM 271 CG MET A 17 22.310 3.587 -0.783 1.00 0.00 C ATOM 272 SD MET A 17 22.561 4.820 -2.085 1.00 0.00 S ATOM 273 CE MET A 17 22.770 3.660 -3.458 1.00 0.00 C ATOM 0 H MET A 17 23.072 1.352 0.325 1.00 0.00 H new ATOM 0 HA MET A 17 24.939 3.057 -0.769 1.00 0.00 H new ATOM 0 HB2 MET A 17 22.796 3.678 1.322 1.00 0.00 H new ATOM 0 HB3 MET A 17 23.603 4.895 0.353 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.464 2.584 -1.182 1.00 0.00 H new ATOM 0 HG3 MET A 17 21.284 3.631 -0.418 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.803 3.688 -3.804 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.526 2.652 -3.123 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.106 3.941 -4.276 1.00 0.00 H new ATOM 283 N ALA A 18 25.129 3.457 2.506 1.00 0.00 N ATOM 284 CA ALA A 18 26.097 3.816 3.581 1.00 0.00 C ATOM 285 C ALA A 18 27.374 2.995 3.414 1.00 0.00 C ATOM 286 O ALA A 18 28.454 3.535 3.274 1.00 0.00 O ATOM 287 CB ALA A 18 25.475 3.521 4.946 1.00 0.00 C ATOM 0 H ALA A 18 24.161 3.355 2.811 1.00 0.00 H new ATOM 0 HA ALA A 18 26.338 4.877 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.183 3.783 5.733 1.00 0.00 H new ATOM 0 HB2 ALA A 18 24.565 4.109 5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.234 2.460 5.014 1.00 0.00 H new ATOM 293 N VAL A 19 27.253 1.697 3.429 1.00 0.00 N ATOM 294 CA VAL A 19 28.457 0.824 3.268 1.00 0.00 C ATOM 295 C VAL A 19 29.400 1.439 2.222 1.00 0.00 C ATOM 296 O VAL A 19 30.566 1.661 2.483 1.00 0.00 O ATOM 297 CB VAL A 19 28.015 -0.581 2.821 1.00 0.00 C ATOM 298 CG1 VAL A 19 29.158 -1.288 2.083 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.632 -1.412 4.050 1.00 0.00 C ATOM 0 H VAL A 19 26.371 1.198 3.546 1.00 0.00 H new ATOM 0 HA VAL A 19 28.984 0.746 4.219 1.00 0.00 H new ATOM 0 HB VAL A 19 27.159 -0.482 2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.832 -2.281 1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.438 -0.707 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 19 30.018 -1.380 2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 19 27.319 -2.407 3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.492 -1.496 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.812 -0.925 4.578 1.00 0.00 H new ATOM 309 N LYS A 20 28.909 1.716 1.043 1.00 0.00 N ATOM 310 CA LYS A 20 29.783 2.313 -0.005 1.00 0.00 C ATOM 311 C LYS A 20 29.810 3.835 0.156 1.00 0.00 C ATOM 312 O LYS A 20 29.357 4.371 1.148 1.00 0.00 O ATOM 313 CB LYS A 20 29.238 1.955 -1.389 1.00 0.00 C ATOM 314 CG LYS A 20 28.815 0.485 -1.407 1.00 0.00 C ATOM 315 CD LYS A 20 27.922 0.226 -2.621 1.00 0.00 C ATOM 316 CE LYS A 20 26.602 0.980 -2.452 1.00 0.00 C ATOM 317 NZ LYS A 20 25.539 0.304 -3.248 1.00 0.00 N ATOM 0 H LYS A 20 27.942 1.554 0.762 1.00 0.00 H new ATOM 0 HA LYS A 20 30.794 1.920 0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.388 2.592 -1.632 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.999 2.135 -2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.695 -0.157 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.280 0.238 -0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.425 0.551 -3.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.732 -0.842 -2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.320 1.010 -1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.716 2.013 -2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.607 0.530 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.580 0.635 -4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.687 -0.725 -3.222 1.00 0.00 H new