USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 1 PHE N :NH3+ -174:sc= -0.0926 (180deg=-0.174) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.0276 (180deg=-0.214) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -84:sc= 1.14 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0825 X(o=-0.083,f=-0.3) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.462 1.279 4.201 1.00 35.22 N ATOM 2 CA PHE A 1 2.409 1.023 3.225 1.00 13.02 C ATOM 3 C PHE A 1 2.925 1.221 1.803 1.00 5.42 C ATOM 4 O PHE A 1 2.533 0.504 0.882 1.00 52.31 O ATOM 5 CB PHE A 1 1.214 1.945 3.479 1.00 71.41 C ATOM 6 CG PHE A 1 0.523 1.685 4.787 1.00 25.52 C ATOM 7 CD1 PHE A 1 -0.353 0.620 4.923 1.00 11.35 C ATOM 8 CD2 PHE A 1 0.751 2.505 5.881 1.00 74.25 C ATOM 9 CE1 PHE A 1 -0.990 0.378 6.126 1.00 21.11 C ATOM 10 CE2 PHE A 1 0.117 2.267 7.086 1.00 41.14 C ATOM 11 CZ PHE A 1 -0.755 1.203 7.208 1.00 11.23 C ATOM 0 H1 PHE A 1 3.118 1.040 5.153 1.00 35.22 H new ATOM 0 H2 PHE A 1 4.293 0.695 3.976 1.00 35.22 H new ATOM 0 H3 PHE A 1 3.727 2.284 4.170 1.00 35.22 H new ATOM 0 HA PHE A 1 2.090 -0.013 3.336 1.00 13.02 H new ATOM 0 HB2 PHE A 1 1.553 2.981 3.456 1.00 71.41 H new ATOM 0 HB3 PHE A 1 0.495 1.827 2.668 1.00 71.41 H new ATOM 0 HD1 PHE A 1 -0.540 -0.028 4.080 1.00 11.35 H new ATOM 0 HD2 PHE A 1 1.431 3.339 5.791 1.00 74.25 H new ATOM 0 HE1 PHE A 1 -1.671 -0.455 6.219 1.00 21.11 H new ATOM 0 HE2 PHE A 1 0.303 2.913 7.931 1.00 41.14 H new ATOM 0 HZ PHE A 1 -1.252 1.017 8.148 1.00 11.23 H new ATOM 21 N LEU A 2 3.808 2.200 1.632 1.00 32.41 N ATOM 22 CA LEU A 2 4.379 2.494 0.323 1.00 42.25 C ATOM 23 C LEU A 2 5.772 1.887 0.187 1.00 1.42 C ATOM 24 O LEU A 2 6.442 1.584 1.174 1.00 24.13 O ATOM 25 CB LEU A 2 4.445 4.006 0.102 1.00 44.34 C ATOM 26 CG LEU A 2 3.161 4.669 -0.397 1.00 73.33 C ATOM 27 CD1 LEU A 2 2.795 4.150 -1.779 1.00 51.54 C ATOM 28 CD2 LEU A 2 2.022 4.429 0.583 1.00 73.01 C ATOM 0 H LEU A 2 4.143 2.803 2.383 1.00 32.41 H new ATOM 0 HA LEU A 2 3.734 2.050 -0.435 1.00 42.25 H new ATOM 0 HB2 LEU A 2 4.732 4.478 1.042 1.00 44.34 H new ATOM 0 HB3 LEU A 2 5.239 4.214 -0.615 1.00 44.34 H new ATOM 0 HG LEU A 2 3.333 5.743 -0.468 1.00 73.33 H new ATOM 0 HD11 LEU A 2 1.879 4.633 -2.118 1.00 51.54 H new ATOM 0 HD12 LEU A 2 3.602 4.373 -2.477 1.00 51.54 H new ATOM 0 HD13 LEU A 2 2.642 3.072 -1.734 1.00 51.54 H new ATOM 0 HD21 LEU A 2 1.116 4.908 0.212 1.00 73.01 H new ATOM 0 HD22 LEU A 2 1.850 3.358 0.686 1.00 73.01 H new ATOM 0 HD23 LEU A 2 2.283 4.849 1.554 1.00 73.01 H new ATOM 40 N PRO A 3 6.220 1.708 -1.064 1.00 65.31 N ATOM 41 CA PRO A 3 7.539 1.139 -1.358 1.00 71.44 C ATOM 42 C PRO A 3 8.675 2.083 -0.982 1.00 42.43 C ATOM 43 O PRO A 3 9.831 1.672 -0.880 1.00 31.54 O ATOM 44 CB PRO A 3 7.502 0.923 -2.873 1.00 61.05 C ATOM 45 CG PRO A 3 6.508 1.913 -3.373 1.00 14.51 C ATOM 46 CD PRO A 3 5.475 2.047 -2.288 1.00 21.30 C ATOM 0 HA PRO A 3 7.726 0.229 -0.788 1.00 71.44 H new ATOM 0 HB2 PRO A 3 8.483 1.086 -3.320 1.00 61.05 H new ATOM 0 HB3 PRO A 3 7.205 -0.096 -3.120 1.00 61.05 H new ATOM 0 HG2 PRO A 3 6.983 2.872 -3.580 1.00 14.51 H new ATOM 0 HG3 PRO A 3 6.054 1.574 -4.304 1.00 14.51 H new ATOM 0 HD2 PRO A 3 5.068 3.057 -2.244 1.00 21.30 H new ATOM 0 HD3 PRO A 3 4.635 1.371 -2.447 1.00 21.30 H new ATOM 54 N LYS A 4 8.340 3.353 -0.777 1.00 72.44 N ATOM 55 CA LYS A 4 9.331 4.357 -0.411 1.00 22.14 C ATOM 56 C LYS A 4 9.016 4.960 0.955 1.00 72.44 C ATOM 57 O LYS A 4 9.232 6.150 1.184 1.00 55.53 O ATOM 58 CB LYS A 4 9.383 5.462 -1.468 1.00 62.11 C ATOM 59 CG LYS A 4 8.109 5.581 -2.287 1.00 3.05 C ATOM 60 CD LYS A 4 7.938 6.982 -2.850 1.00 74.43 C ATOM 61 CE LYS A 4 9.086 7.355 -3.775 1.00 4.15 C ATOM 62 NZ LYS A 4 9.203 6.414 -4.923 1.00 55.41 N ATOM 0 H LYS A 4 7.388 3.711 -0.858 1.00 72.44 H new ATOM 0 HA LYS A 4 10.304 3.868 -0.358 1.00 22.14 H new ATOM 0 HB2 LYS A 4 9.579 6.415 -0.976 1.00 62.11 H new ATOM 0 HB3 LYS A 4 10.220 5.272 -2.140 1.00 62.11 H new ATOM 0 HG2 LYS A 4 8.132 4.860 -3.104 1.00 3.05 H new ATOM 0 HG3 LYS A 4 7.250 5.331 -1.664 1.00 3.05 H new ATOM 0 HD2 LYS A 4 6.996 7.044 -3.395 1.00 74.43 H new ATOM 0 HD3 LYS A 4 7.881 7.700 -2.032 1.00 74.43 H new ATOM 0 HE2 LYS A 4 8.936 8.368 -4.150 1.00 4.15 H new ATOM 0 HE3 LYS A 4 10.019 7.358 -3.212 1.00 4.15 H new ATOM 0 HZ1 LYS A 4 9.854 6.809 -5.631 1.00 55.41 H new ATOM 0 HZ2 LYS A 4 9.570 5.501 -4.587 1.00 55.41 H new ATOM 0 HZ3 LYS A 4 8.267 6.274 -5.354 1.00 55.41 H new ATOM 76 N LEU A 5 8.506 4.130 1.859 1.00 52.54 N ATOM 77 CA LEU A 5 8.162 4.582 3.203 1.00 62.53 C ATOM 78 C LEU A 5 9.257 5.478 3.773 1.00 53.13 C ATOM 79 O LEU A 5 8.974 6.462 4.457 1.00 42.14 O ATOM 80 CB LEU A 5 7.940 3.381 4.124 1.00 71.53 C ATOM 81 CG LEU A 5 6.691 3.432 5.004 1.00 75.22 C ATOM 82 CD1 LEU A 5 6.342 2.043 5.518 1.00 42.54 C ATOM 83 CD2 LEU A 5 6.894 4.396 6.163 1.00 1.13 C ATOM 0 H LEU A 5 8.322 3.142 1.686 1.00 52.54 H new ATOM 0 HA LEU A 5 7.240 5.161 3.141 1.00 62.53 H new ATOM 0 HB2 LEU A 5 7.891 2.482 3.510 1.00 71.53 H new ATOM 0 HB3 LEU A 5 8.812 3.278 4.770 1.00 71.53 H new ATOM 0 HG LEU A 5 5.859 3.793 4.399 1.00 75.22 H new ATOM 0 HD11 LEU A 5 5.450 2.100 6.142 1.00 42.54 H new ATOM 0 HD12 LEU A 5 6.153 1.380 4.674 1.00 42.54 H new ATOM 0 HD13 LEU A 5 7.173 1.653 6.106 1.00 42.54 H new ATOM 0 HD21 LEU A 5 5.995 4.419 6.779 1.00 1.13 H new ATOM 0 HD22 LEU A 5 7.739 4.066 6.767 1.00 1.13 H new ATOM 0 HD23 LEU A 5 7.094 5.395 5.775 1.00 1.13 H new ATOM 95 N PHE A 6 10.507 5.133 3.485 1.00 62.34 N ATOM 96 CA PHE A 6 11.645 5.907 3.967 1.00 33.13 C ATOM 97 C PHE A 6 12.506 6.391 2.804 1.00 14.44 C ATOM 98 O PHE A 6 13.415 7.201 2.986 1.00 35.12 O ATOM 99 CB PHE A 6 12.490 5.067 4.927 1.00 20.11 C ATOM 100 CG PHE A 6 13.082 5.861 6.056 1.00 22.02 C ATOM 101 CD1 PHE A 6 14.437 6.152 6.080 1.00 34.25 C ATOM 102 CD2 PHE A 6 12.284 6.316 7.094 1.00 43.14 C ATOM 103 CE1 PHE A 6 14.985 6.883 7.118 1.00 73.42 C ATOM 104 CE2 PHE A 6 12.827 7.048 8.133 1.00 34.42 C ATOM 105 CZ PHE A 6 14.179 7.330 8.146 1.00 14.20 C ATOM 0 H PHE A 6 10.758 4.322 2.920 1.00 62.34 H new ATOM 0 HA PHE A 6 11.261 6.778 4.498 1.00 33.13 H new ATOM 0 HB2 PHE A 6 11.872 4.269 5.339 1.00 20.11 H new ATOM 0 HB3 PHE A 6 13.295 4.590 4.368 1.00 20.11 H new ATOM 0 HD1 PHE A 6 15.072 5.804 5.279 1.00 34.25 H new ATOM 0 HD2 PHE A 6 11.227 6.096 7.091 1.00 43.14 H new ATOM 0 HE1 PHE A 6 16.042 7.104 7.125 1.00 73.42 H new ATOM 0 HE2 PHE A 6 12.194 7.399 8.935 1.00 34.42 H new ATOM 0 HZ PHE A 6 14.605 7.899 8.959 1.00 14.20 H new ATOM 115 N ALA A 7 12.212 5.889 1.609 1.00 3.14 N ATOM 116 CA ALA A 7 12.958 6.271 0.416 1.00 35.04 C ATOM 117 C ALA A 7 12.623 7.697 -0.007 1.00 11.31 C ATOM 118 O ALA A 7 13.445 8.385 -0.613 1.00 13.55 O ATOM 119 CB ALA A 7 12.669 5.300 -0.719 1.00 44.11 C ATOM 0 H ALA A 7 11.463 5.217 1.441 1.00 3.14 H new ATOM 0 HA ALA A 7 14.021 6.231 0.653 1.00 35.04 H new ATOM 0 HB1 ALA A 7 13.232 5.597 -1.604 1.00 44.11 H new ATOM 0 HB2 ALA A 7 12.964 4.294 -0.421 1.00 44.11 H new ATOM 0 HB3 ALA A 7 11.603 5.313 -0.946 1.00 44.11 H new ATOM 125 N LYS A 8 11.411 8.136 0.315 1.00 74.11 N ATOM 126 CA LYS A 8 10.966 9.481 -0.031 1.00 63.21 C ATOM 127 C LYS A 8 11.333 10.474 1.067 1.00 43.34 C ATOM 128 O LYS A 8 11.622 11.639 0.791 1.00 43.11 O ATOM 129 CB LYS A 8 9.454 9.497 -0.263 1.00 33.41 C ATOM 130 CG LYS A 8 8.651 9.000 0.927 1.00 53.01 C ATOM 131 CD LYS A 8 7.606 10.016 1.357 1.00 35.52 C ATOM 132 CE LYS A 8 6.394 9.992 0.438 1.00 71.00 C ATOM 133 NZ LYS A 8 5.216 9.356 1.089 1.00 33.35 N ATOM 0 H LYS A 8 10.718 7.579 0.816 1.00 74.11 H new ATOM 0 HA LYS A 8 11.471 9.779 -0.950 1.00 63.21 H new ATOM 0 HB2 LYS A 8 9.142 10.514 -0.502 1.00 33.41 H new ATOM 0 HB3 LYS A 8 9.221 8.880 -1.131 1.00 33.41 H new ATOM 0 HG2 LYS A 8 8.162 8.060 0.670 1.00 53.01 H new ATOM 0 HG3 LYS A 8 9.323 8.793 1.760 1.00 53.01 H new ATOM 0 HD2 LYS A 8 7.293 9.807 2.380 1.00 35.52 H new ATOM 0 HD3 LYS A 8 8.045 11.014 1.356 1.00 35.52 H new ATOM 0 HE2 LYS A 8 6.141 11.011 0.145 1.00 71.00 H new ATOM 0 HE3 LYS A 8 6.641 9.450 -0.475 1.00 71.00 H new ATOM 0 HZ1 LYS A 8 4.411 9.359 0.430 1.00 33.35 H new ATOM 0 HZ2 LYS A 8 5.449 8.376 1.346 1.00 33.35 H new ATOM 0 HZ3 LYS A 8 4.964 9.888 1.946 1.00 33.35 H new ATOM 147 N ILE A 9 11.321 10.006 2.310 1.00 1.31 N ATOM 148 CA ILE A 9 11.655 10.854 3.448 1.00 23.30 C ATOM 149 C ILE A 9 13.154 11.127 3.509 1.00 63.34 C ATOM 150 O ILE A 9 13.590 12.152 4.033 1.00 12.25 O ATOM 151 CB ILE A 9 11.207 10.215 4.776 1.00 1.41 C ATOM 152 CG1 ILE A 9 12.246 9.199 5.255 1.00 51.12 C ATOM 153 CG2 ILE A 9 9.847 9.554 4.613 1.00 32.13 C ATOM 154 CD1 ILE A 9 13.292 9.791 6.174 1.00 55.02 C ATOM 0 H ILE A 9 11.084 9.045 2.555 1.00 1.31 H new ATOM 0 HA ILE A 9 11.122 11.795 3.308 1.00 23.30 H new ATOM 0 HB ILE A 9 11.120 10.999 5.528 1.00 1.41 H new ATOM 0 HG12 ILE A 9 11.736 8.387 5.774 1.00 51.12 H new ATOM 0 HG13 ILE A 9 12.741 8.762 4.388 1.00 51.12 H new ATOM 0 HG21 ILE A 9 9.544 9.107 5.560 1.00 32.13 H new ATOM 0 HG22 ILE A 9 9.113 10.302 4.313 1.00 32.13 H new ATOM 0 HG23 ILE A 9 9.908 8.779 3.849 1.00 32.13 H new ATOM 0 HD11 ILE A 9 13.995 9.014 6.474 1.00 55.02 H new ATOM 0 HD12 ILE A 9 13.828 10.584 5.652 1.00 55.02 H new ATOM 0 HD13 ILE A 9 12.807 10.203 7.059 1.00 55.02 H new ATOM 166 N THR A 10 13.941 10.203 2.966 1.00 22.40 N ATOM 167 CA THR A 10 15.392 10.343 2.957 1.00 13.23 C ATOM 168 C THR A 10 15.856 11.180 1.771 1.00 51.32 C ATOM 169 O THR A 10 15.609 10.831 0.616 1.00 21.34 O ATOM 170 CB THR A 10 16.089 8.971 2.907 1.00 71.44 C ATOM 171 OG1 THR A 10 15.518 8.169 1.866 1.00 11.24 O ATOM 172 CG2 THR A 10 15.959 8.248 4.239 1.00 4.42 C ATOM 0 H THR A 10 13.597 9.349 2.526 1.00 22.40 H new ATOM 0 HA THR A 10 15.666 10.847 3.884 1.00 13.23 H new ATOM 0 HB THR A 10 17.147 9.134 2.702 1.00 71.44 H new ATOM 0 HG1 THR A 10 14.714 7.720 2.202 1.00 11.24 H new ATOM 0 HG21 THR A 10 16.459 7.281 4.179 1.00 4.42 H new ATOM 0 HG22 THR A 10 16.420 8.847 5.025 1.00 4.42 H new ATOM 0 HG23 THR A 10 14.904 8.097 4.470 1.00 4.42 H new ATOM 180 N LYS A 11 16.530 12.288 2.062 1.00 63.53 N ATOM 181 CA LYS A 11 17.032 13.175 1.019 1.00 74.21 C ATOM 182 C LYS A 11 18.548 13.317 1.108 1.00 13.33 C ATOM 183 O LYS A 11 19.128 14.248 0.550 1.00 42.41 O ATOM 184 CB LYS A 11 16.372 14.551 1.131 1.00 11.10 C ATOM 185 CG LYS A 11 16.385 15.119 2.540 1.00 71.03 C ATOM 186 CD LYS A 11 15.167 14.674 3.332 1.00 61.42 C ATOM 187 CE LYS A 11 14.825 15.665 4.433 1.00 3.42 C ATOM 188 NZ LYS A 11 14.572 14.985 5.733 1.00 24.14 N ATOM 0 H LYS A 11 16.741 12.593 3.012 1.00 63.53 H new ATOM 0 HA LYS A 11 16.783 12.737 0.053 1.00 74.21 H new ATOM 0 HB2 LYS A 11 16.883 15.245 0.464 1.00 11.10 H new ATOM 0 HB3 LYS A 11 15.340 14.479 0.787 1.00 11.10 H new ATOM 0 HG2 LYS A 11 17.291 14.799 3.054 1.00 71.03 H new ATOM 0 HG3 LYS A 11 16.412 16.208 2.494 1.00 71.03 H new ATOM 0 HD2 LYS A 11 14.315 14.566 2.661 1.00 61.42 H new ATOM 0 HD3 LYS A 11 15.355 13.693 3.769 1.00 61.42 H new ATOM 0 HE2 LYS A 11 15.643 16.376 4.548 1.00 3.42 H new ATOM 0 HE3 LYS A 11 13.943 16.238 4.145 1.00 3.42 H new ATOM 0 HZ1 LYS A 11 14.342 15.695 6.457 1.00 24.14 H new ATOM 0 HZ2 LYS A 11 13.775 14.325 5.630 1.00 24.14 H new ATOM 0 HZ3 LYS A 11 15.422 14.459 6.021 1.00 24.14 H new ATOM 202 N LYS A 12 19.184 12.388 1.813 1.00 62.11 N ATOM 203 CA LYS A 12 20.633 12.408 1.974 1.00 62.55 C ATOM 204 C LYS A 12 21.261 11.141 1.401 1.00 23.34 C ATOM 205 O LYS A 12 21.819 11.154 0.305 1.00 4.12 O ATOM 206 CB LYS A 12 21.001 12.549 3.452 1.00 3.02 C ATOM 207 CG LYS A 12 19.916 12.065 4.398 1.00 31.01 C ATOM 208 CD LYS A 12 20.489 11.671 5.749 1.00 13.34 C ATOM 209 CE LYS A 12 21.258 10.361 5.669 1.00 54.54 C ATOM 210 NZ LYS A 12 21.561 9.812 7.019 1.00 12.11 N ATOM 0 H LYS A 12 18.719 11.611 2.282 1.00 62.11 H new ATOM 0 HA LYS A 12 21.023 13.266 1.426 1.00 62.55 H new ATOM 0 HB2 LYS A 12 21.916 11.989 3.645 1.00 3.02 H new ATOM 0 HB3 LYS A 12 21.217 13.596 3.666 1.00 3.02 H new ATOM 0 HG2 LYS A 12 19.172 12.850 4.532 1.00 31.01 H new ATOM 0 HG3 LYS A 12 19.402 11.211 3.957 1.00 31.01 H new ATOM 0 HD2 LYS A 12 21.149 12.460 6.109 1.00 13.34 H new ATOM 0 HD3 LYS A 12 19.681 11.576 6.474 1.00 13.34 H new ATOM 0 HE2 LYS A 12 20.677 9.633 5.103 1.00 54.54 H new ATOM 0 HE3 LYS A 12 22.189 10.519 5.124 1.00 54.54 H new ATOM 0 HZ1 LYS A 12 22.086 8.919 6.921 1.00 12.11 H new ATOM 0 HZ2 LYS A 12 22.137 10.496 7.550 1.00 12.11 H new ATOM 0 HZ3 LYS A 12 20.672 9.637 7.530 1.00 12.11 H new ATOM 224 N ASN A 13 21.165 10.047 2.151 1.00 53.32 N ATOM 225 CA ASN A 13 21.723 8.772 1.717 1.00 32.41 C ATOM 226 C ASN A 13 21.257 8.426 0.306 1.00 64.11 C ATOM 227 O ASN A 13 21.957 7.739 -0.438 1.00 75.12 O ATOM 228 CB ASN A 13 21.319 7.659 2.686 1.00 21.33 C ATOM 229 CG ASN A 13 22.510 7.068 3.417 1.00 53.30 C ATOM 230 OD1 ASN A 13 23.565 6.842 2.825 1.00 4.34 O ATOM 231 ND2 ASN A 13 22.344 6.815 4.710 1.00 0.20 N ATOM 0 H ASN A 13 20.706 10.019 3.062 1.00 53.32 H new ATOM 0 HA ASN A 13 22.809 8.863 1.710 1.00 32.41 H new ATOM 0 HB2 ASN A 13 20.609 8.054 3.413 1.00 21.33 H new ATOM 0 HB3 ASN A 13 20.806 6.870 2.136 1.00 21.33 H new ATOM 0 HD21 ASN A 13 23.109 6.417 5.254 1.00 0.20 H new ATOM 0 HD22 ASN A 13 21.451 7.019 5.159 1.00 0.20 H new ATOM 238 N MET A 14 20.073 8.908 -0.055 1.00 74.32 N ATOM 239 CA MET A 14 19.515 8.651 -1.378 1.00 14.11 C ATOM 240 C MET A 14 20.431 9.195 -2.469 1.00 53.43 C ATOM 241 O MET A 14 20.813 8.473 -3.389 1.00 23.41 O ATOM 242 CB MET A 14 18.126 9.281 -1.500 1.00 51.41 C ATOM 243 CG MET A 14 17.362 8.834 -2.735 1.00 71.55 C ATOM 244 SD MET A 14 15.943 7.795 -2.336 1.00 61.12 S ATOM 245 CE MET A 14 16.171 6.450 -3.497 1.00 14.00 C ATOM 0 H MET A 14 19.481 9.478 0.549 1.00 74.32 H new ATOM 0 HA MET A 14 19.429 7.572 -1.506 1.00 14.11 H new ATOM 0 HB2 MET A 14 17.544 9.032 -0.613 1.00 51.41 H new ATOM 0 HB3 MET A 14 18.229 10.366 -1.519 1.00 51.41 H new ATOM 0 HG2 MET A 14 17.022 9.712 -3.284 1.00 71.55 H new ATOM 0 HG3 MET A 14 18.035 8.286 -3.395 1.00 71.55 H new ATOM 0 HE1 MET A 14 15.369 5.722 -3.373 1.00 14.00 H new ATOM 0 HE2 MET A 14 16.153 6.841 -4.514 1.00 14.00 H new ATOM 0 HE3 MET A 14 17.130 5.967 -3.311 1.00 14.00 H new ATOM 255 N ALA A 15 20.778 10.474 -2.361 1.00 22.40 N ATOM 256 CA ALA A 15 21.651 11.113 -3.338 1.00 14.42 C ATOM 257 C ALA A 15 23.101 10.688 -3.140 1.00 64.42 C ATOM 258 O ALA A 15 23.992 11.123 -3.871 1.00 72.11 O ATOM 259 CB ALA A 15 21.526 12.627 -3.246 1.00 35.04 C ATOM 0 H ALA A 15 20.468 11.087 -1.607 1.00 22.40 H new ATOM 0 HA ALA A 15 21.339 10.792 -4.332 1.00 14.42 H new ATOM 0 HB1 ALA A 15 22.183 13.092 -3.981 1.00 35.04 H new ATOM 0 HB2 ALA A 15 20.495 12.920 -3.445 1.00 35.04 H new ATOM 0 HB3 ALA A 15 21.810 12.955 -2.246 1.00 35.04 H new ATOM 265 N HIS A 16 23.333 9.835 -2.147 1.00 61.44 N ATOM 266 CA HIS A 16 24.677 9.350 -1.854 1.00 21.02 C ATOM 267 C HIS A 16 24.856 7.916 -2.342 1.00 63.23 C ATOM 268 O HIS A 16 25.981 7.436 -2.489 1.00 51.13 O ATOM 269 CB HIS A 16 24.953 9.428 -0.352 1.00 24.20 C ATOM 270 CG HIS A 16 26.017 10.418 0.011 1.00 63.42 C ATOM 271 ND1 HIS A 16 27.365 10.135 -0.064 1.00 11.34 N ATOM 272 CD2 HIS A 16 25.926 11.694 0.451 1.00 14.31 C ATOM 273 CE1 HIS A 16 28.056 11.195 0.317 1.00 62.21 C ATOM 274 NE2 HIS A 16 27.206 12.155 0.634 1.00 23.10 N ATOM 0 H HIS A 16 22.608 9.466 -1.532 1.00 61.44 H new ATOM 0 HA HIS A 16 25.389 9.985 -2.381 1.00 21.02 H new ATOM 0 HB2 HIS A 16 24.031 9.692 0.165 1.00 24.20 H new ATOM 0 HB3 HIS A 16 25.248 8.442 0.007 1.00 24.20 H new ATOM 0 HD2 HIS A 16 25.015 12.247 0.626 1.00 14.31 H new ATOM 0 HE1 HIS A 16 29.133 11.265 0.362 1.00 62.21 H new ATOM 0 HE2 HIS A 16 27.459 13.087 0.961 1.00 23.10 H new ATOM 282 N ILE A 17 23.741 7.237 -2.591 1.00 45.12 N ATOM 283 CA ILE A 17 23.776 5.858 -3.063 1.00 43.42 C ATOM 284 C ILE A 17 24.671 5.720 -4.291 1.00 33.05 C ATOM 285 O ILE A 17 25.409 4.744 -4.426 1.00 40.32 O ATOM 286 CB ILE A 17 22.366 5.346 -3.409 1.00 52.14 C ATOM 287 CG1 ILE A 17 21.826 6.070 -4.645 1.00 34.34 C ATOM 288 CG2 ILE A 17 21.428 5.535 -2.226 1.00 65.11 C ATOM 289 CD1 ILE A 17 20.324 5.967 -4.797 1.00 21.41 C ATOM 0 H ILE A 17 22.803 7.619 -2.474 1.00 45.12 H new ATOM 0 HA ILE A 17 24.183 5.256 -2.250 1.00 43.42 H new ATOM 0 HB ILE A 17 22.427 4.281 -3.632 1.00 52.14 H new ATOM 0 HG12 ILE A 17 22.106 7.122 -4.591 1.00 34.34 H new ATOM 0 HG13 ILE A 17 22.302 5.658 -5.535 1.00 34.34 H new ATOM 0 HG21 ILE A 17 20.435 5.168 -2.487 1.00 65.11 H new ATOM 0 HG22 ILE A 17 21.807 4.979 -1.369 1.00 65.11 H new ATOM 0 HG23 ILE A 17 21.369 6.594 -1.974 1.00 65.11 H new ATOM 0 HD11 ILE A 17 20.011 6.503 -5.693 1.00 21.41 H new ATOM 0 HD12 ILE A 17 20.038 4.919 -4.882 1.00 21.41 H new ATOM 0 HD13 ILE A 17 19.839 6.405 -3.925 1.00 21.41 H new ATOM 301 N ARG A 18 24.600 6.704 -5.181 1.00 63.22 N ATOM 302 CA ARG A 18 25.404 6.692 -6.397 1.00 41.34 C ATOM 303 C ARG A 18 26.862 7.021 -6.089 1.00 11.12 C ATOM 304 O ARG A 18 27.227 8.187 -5.941 1.00 3.40 O ATOM 305 CB ARG A 18 24.848 7.694 -7.411 1.00 71.23 C ATOM 306 CG ARG A 18 23.551 7.243 -8.064 1.00 2.31 C ATOM 307 CD ARG A 18 22.712 8.429 -8.512 1.00 15.44 C ATOM 308 NE ARG A 18 21.416 8.014 -9.043 1.00 22.41 N ATOM 309 CZ ARG A 18 20.418 8.855 -9.287 1.00 34.11 C ATOM 310 NH1 ARG A 18 20.565 10.151 -9.049 1.00 61.10 N ATOM 311 NH2 ARG A 18 19.269 8.400 -9.770 1.00 54.34 N ATOM 0 H ARG A 18 23.995 7.519 -5.083 1.00 63.22 H new ATOM 0 HA ARG A 18 25.358 5.690 -6.823 1.00 41.34 H new ATOM 0 HB2 ARG A 18 24.681 8.649 -6.912 1.00 71.23 H new ATOM 0 HB3 ARG A 18 25.595 7.866 -8.186 1.00 71.23 H new ATOM 0 HG2 ARG A 18 23.775 6.610 -8.922 1.00 2.31 H new ATOM 0 HG3 ARG A 18 22.980 6.637 -7.361 1.00 2.31 H new ATOM 0 HD2 ARG A 18 22.559 9.104 -7.670 1.00 15.44 H new ATOM 0 HD3 ARG A 18 23.254 8.989 -9.275 1.00 15.44 H new ATOM 0 HE ARG A 18 21.270 7.023 -9.237 1.00 22.41 H new ATOM 0 HH11 ARG A 18 21.447 10.504 -8.677 1.00 61.10 H new ATOM 0 HH12 ARG A 18 19.796 10.795 -9.238 1.00 61.10 H new ATOM 0 HH21 ARG A 18 19.152 7.404 -9.954 1.00 54.34 H new ATOM 0 HH22 ARG A 18 18.503 9.047 -9.957 1.00 54.34 H new TER 325 ARG A 18