USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 164 hydrogens (2 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.21) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.455 5.377 -0.537 1.00 0.00 N ATOM 2 CA ASP A 1 -0.045 4.067 -0.030 1.00 0.00 C ATOM 3 C ASP A 1 1.104 3.060 0.058 1.00 0.00 C ATOM 4 O ASP A 1 1.454 2.595 1.125 1.00 0.00 O ATOM 5 CB ASP A 1 -1.081 3.612 -1.061 1.00 0.00 C ATOM 6 CG ASP A 1 -2.489 3.865 -0.519 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.312 4.360 -1.271 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.719 3.561 0.640 1.00 0.00 O1- ATOM 0 H1 ASP A 1 -0.334 6.052 -0.592 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.181 5.745 0.110 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.867 5.249 -1.483 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.473 4.147 0.969 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.938 4.151 -1.997 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.950 2.552 -1.280 1.00 0.00 H new ATOM 15 N ILE A 2 1.693 2.721 -1.058 1.00 0.00 N ATOM 16 CA ILE A 2 2.819 1.743 -1.043 1.00 0.00 C ATOM 17 C ILE A 2 3.679 1.911 -2.301 1.00 0.00 C ATOM 18 O ILE A 2 3.708 1.055 -3.163 1.00 0.00 O ATOM 19 CB ILE A 2 2.147 0.367 -1.019 1.00 0.00 C ATOM 20 CG1 ILE A 2 3.217 -0.728 -0.979 1.00 0.00 C ATOM 21 CG2 ILE A 2 1.283 0.189 -2.271 1.00 0.00 C ATOM 22 CD1 ILE A 2 3.570 -1.041 0.475 1.00 0.00 C ATOM 0 H ILE A 2 1.443 3.079 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 2 3.482 1.883 -0.189 1.00 0.00 H new ATOM 0 HB ILE A 2 1.517 0.293 -0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.853 -1.626 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.106 -0.402 -1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.807 -0.792 -2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.516 0.964 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.909 0.268 -3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.332 -1.820 0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.952 -0.142 0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.679 -1.384 1.000 1.00 0.00 H new ATOM 34 N PHE A 3 4.374 3.012 -2.413 1.00 0.00 N ATOM 35 CA PHE A 3 5.227 3.237 -3.617 1.00 0.00 C ATOM 36 C PHE A 3 6.572 3.843 -3.206 1.00 0.00 C ATOM 37 O PHE A 3 7.615 3.439 -3.683 1.00 0.00 O ATOM 38 CB PHE A 3 4.438 4.221 -4.490 1.00 0.00 C ATOM 39 CG PHE A 3 3.015 3.735 -4.642 1.00 0.00 C ATOM 40 CD1 PHE A 3 2.756 2.508 -5.264 1.00 0.00 C ATOM 41 CD2 PHE A 3 1.957 4.509 -4.153 1.00 0.00 C ATOM 42 CE1 PHE A 3 1.437 2.055 -5.396 1.00 0.00 C ATOM 43 CE2 PHE A 3 0.638 4.057 -4.287 1.00 0.00 C ATOM 44 CZ PHE A 3 0.379 2.830 -4.908 1.00 0.00 C ATOM 0 H PHE A 3 4.388 3.764 -1.724 1.00 0.00 H new ATOM 0 HA PHE A 3 5.444 2.309 -4.146 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.448 5.213 -4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.908 4.312 -5.469 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.573 1.911 -5.642 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.157 5.455 -3.672 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.237 1.108 -5.874 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.179 4.655 -3.911 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.638 2.481 -5.011 1.00 0.00 H new ATOM 54 N GLY A 4 6.556 4.807 -2.325 1.00 0.00 N ATOM 55 CA GLY A 4 7.834 5.438 -1.884 1.00 0.00 C ATOM 56 C GLY A 4 8.139 5.042 -0.434 1.00 0.00 C ATOM 57 O GLY A 4 9.030 5.585 0.188 1.00 0.00 O ATOM 0 H GLY A 4 5.714 5.185 -1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.649 5.123 -2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.762 6.522 -1.966 1.00 0.00 H new ATOM 61 N ALA A 5 7.410 4.100 0.107 1.00 0.00 N ATOM 62 CA ALA A 5 7.666 3.674 1.515 1.00 0.00 C ATOM 63 C ALA A 5 8.643 2.496 1.539 1.00 0.00 C ATOM 64 O ALA A 5 9.627 2.508 2.253 1.00 0.00 O ATOM 65 CB ALA A 5 6.300 3.251 2.055 1.00 0.00 C ATOM 0 H ALA A 5 6.650 3.609 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 5 8.111 4.468 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.403 2.923 3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.613 4.096 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.908 2.432 1.452 1.00 0.00 H new ATOM 71 N ILE A 6 8.380 1.480 0.762 1.00 0.00 N ATOM 72 CA ILE A 6 9.294 0.300 0.737 1.00 0.00 C ATOM 73 C ILE A 6 10.609 0.664 0.032 1.00 0.00 C ATOM 74 O ILE A 6 11.626 0.032 0.236 1.00 0.00 O ATOM 75 CB ILE A 6 8.536 -0.781 -0.041 1.00 0.00 C ATOM 76 CG1 ILE A 6 9.404 -2.039 -0.147 1.00 0.00 C ATOM 77 CG2 ILE A 6 8.201 -0.273 -1.447 1.00 0.00 C ATOM 78 CD1 ILE A 6 8.513 -3.280 -0.076 1.00 0.00 C ATOM 0 H ILE A 6 7.572 1.415 0.143 1.00 0.00 H new ATOM 0 HA ILE A 6 9.558 -0.040 1.738 1.00 0.00 H new ATOM 0 HB ILE A 6 7.611 -1.018 0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.961 -2.031 -1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.137 -2.057 0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.662 -1.046 -1.995 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.579 0.619 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.123 -0.030 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.130 -4.176 -0.151 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.976 -3.288 0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.798 -3.262 -0.898 1.00 0.00 H new ATOM 90 N TRP A 7 10.592 1.679 -0.791 1.00 0.00 N ATOM 91 CA TRP A 7 11.838 2.086 -1.505 1.00 0.00 C ATOM 92 C TRP A 7 12.902 2.555 -0.501 1.00 0.00 C ATOM 93 O TRP A 7 13.982 2.004 -0.455 1.00 0.00 O ATOM 94 CB TRP A 7 11.419 3.235 -2.426 1.00 0.00 C ATOM 95 CG TRP A 7 11.175 2.713 -3.808 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.500 1.578 -4.104 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.590 3.286 -5.082 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.476 1.419 -5.478 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.134 2.445 -6.125 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.311 4.442 -5.431 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.383 2.741 -7.465 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.564 4.743 -6.779 1.00 0.00 C ATOM 103 CH2 TRP A 7 12.100 3.894 -7.794 1.00 0.00 C ATOM 0 H TRP A 7 9.769 2.244 -1.000 1.00 0.00 H new ATOM 0 HA TRP A 7 12.277 1.260 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.516 3.710 -2.042 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.197 3.998 -2.448 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.053 0.907 -3.386 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.026 0.638 -5.955 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.673 5.103 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.024 2.083 -8.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.119 5.633 -7.035 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.297 4.131 -8.829 1.00 0.00 H new ATOM 114 N PRO A 8 12.569 3.562 0.276 1.00 0.00 N ATOM 115 CA PRO A 8 13.528 4.091 1.281 1.00 0.00 C ATOM 116 C PRO A 8 14.025 2.978 2.203 1.00 0.00 C ATOM 117 O PRO A 8 15.167 2.970 2.617 1.00 0.00 O ATOM 118 CB PRO A 8 12.724 5.117 2.081 1.00 0.00 C ATOM 119 CG PRO A 8 11.305 5.009 1.614 1.00 0.00 C ATOM 120 CD PRO A 8 11.301 4.290 0.294 1.00 0.00 C ATOM 0 HA PRO A 8 14.411 4.523 0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.796 4.917 3.150 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.110 6.123 1.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.704 4.467 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.862 6.000 1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.452 3.612 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.232 4.989 -0.540 1.00 0.00 H new ATOM 128 N LEU A 9 13.178 2.047 2.537 1.00 0.00 N ATOM 129 CA LEU A 9 13.605 0.945 3.444 1.00 0.00 C ATOM 130 C LEU A 9 14.620 0.038 2.741 1.00 0.00 C ATOM 131 O LEU A 9 15.704 -0.193 3.240 1.00 0.00 O ATOM 132 CB LEU A 9 12.323 0.182 3.767 1.00 0.00 C ATOM 133 CG LEU A 9 12.655 -1.022 4.655 1.00 0.00 C ATOM 134 CD1 LEU A 9 11.728 -1.036 5.871 1.00 0.00 C ATOM 135 CD2 LEU A 9 12.465 -2.313 3.856 1.00 0.00 C ATOM 0 H LEU A 9 12.209 2.000 2.222 1.00 0.00 H new ATOM 0 HA LEU A 9 14.093 1.316 4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.615 0.837 4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.844 -0.152 2.847 1.00 0.00 H new ATOM 0 HG LEU A 9 13.690 -0.949 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.967 -1.893 6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.863 -0.118 6.442 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.692 -1.107 5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.701 -3.170 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.431 -2.384 3.520 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.128 -2.306 2.991 1.00 0.00 H new ATOM 147 N ALA A 10 14.282 -0.479 1.588 1.00 0.00 N ATOM 148 CA ALA A 10 15.236 -1.369 0.862 1.00 0.00 C ATOM 149 C ALA A 10 16.557 -0.636 0.619 1.00 0.00 C ATOM 150 O ALA A 10 17.623 -1.212 0.700 1.00 0.00 O ATOM 151 CB ALA A 10 14.554 -1.696 -0.466 1.00 0.00 C ATOM 0 H ALA A 10 13.389 -0.324 1.119 1.00 0.00 H new ATOM 0 HA ALA A 10 15.468 -2.271 1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.198 -2.349 -1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.606 -2.199 -0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.370 -0.774 -1.017 1.00 0.00 H new ATOM 157 N LEU A 11 16.486 0.632 0.326 1.00 0.00 N ATOM 158 CA LEU A 11 17.731 1.414 0.081 1.00 0.00 C ATOM 159 C LEU A 11 18.531 1.532 1.379 1.00 0.00 C ATOM 160 O LEU A 11 19.740 1.416 1.385 1.00 0.00 O ATOM 161 CB LEU A 11 17.256 2.791 -0.386 1.00 0.00 C ATOM 162 CG LEU A 11 16.562 2.656 -1.742 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.764 3.928 -2.036 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.615 2.453 -2.834 1.00 0.00 C ATOM 0 H LEU A 11 15.618 1.162 0.245 1.00 0.00 H new ATOM 0 HA LEU A 11 18.380 0.942 -0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.570 3.218 0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.103 3.473 -0.465 1.00 0.00 H new ATOM 0 HG LEU A 11 15.887 1.800 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.269 3.832 -3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.015 4.076 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.439 4.784 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.122 2.357 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.289 3.310 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.185 1.548 -2.626 1.00 0.00 H new ATOM 176 N GLY A 12 17.863 1.757 2.479 1.00 0.00 N ATOM 177 CA GLY A 12 18.586 1.874 3.778 1.00 0.00 C ATOM 178 C GLY A 12 19.207 0.523 4.133 1.00 0.00 C ATOM 179 O GLY A 12 20.189 0.449 4.847 1.00 0.00 O ATOM 0 H GLY A 12 16.850 1.865 2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.361 2.637 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.899 2.189 4.563 1.00 0.00 H new ATOM 183 N ALA A 13 18.647 -0.548 3.635 1.00 0.00 N ATOM 184 CA ALA A 13 19.207 -1.896 3.936 1.00 0.00 C ATOM 185 C ALA A 13 20.464 -2.128 3.097 1.00 0.00 C ATOM 186 O ALA A 13 21.453 -2.650 3.571 1.00 0.00 O ATOM 187 CB ALA A 13 18.109 -2.884 3.543 1.00 0.00 C ATOM 0 H ALA A 13 17.824 -0.546 3.032 1.00 0.00 H new ATOM 0 HA ALA A 13 19.490 -2.006 4.983 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.449 -3.901 3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.212 -2.683 4.129 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.882 -2.773 2.483 1.00 0.00 H new ATOM 193 N LEU A 14 20.431 -1.733 1.853 1.00 0.00 N ATOM 194 CA LEU A 14 21.622 -1.917 0.977 1.00 0.00 C ATOM 195 C LEU A 14 22.703 -0.890 1.335 1.00 0.00 C ATOM 196 O LEU A 14 23.849 -1.026 0.956 1.00 0.00 O ATOM 197 CB LEU A 14 21.113 -1.682 -0.449 1.00 0.00 C ATOM 198 CG LEU A 14 20.002 -2.686 -0.776 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.459 -2.407 -2.178 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.567 -4.108 -0.725 1.00 0.00 C ATOM 0 H LEU A 14 19.629 -1.290 1.405 1.00 0.00 H new ATOM 0 HA LEU A 14 22.067 -2.905 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.736 -0.664 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.933 -1.788 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 14 19.198 -2.587 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.669 -3.121 -2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.057 -1.395 -2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.264 -2.506 -2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.777 -4.822 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.371 -4.206 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.956 -4.309 0.273 1.00 0.00 H new ATOM 212 N LYS A 15 22.344 0.139 2.063 1.00 0.00 N ATOM 213 CA LYS A 15 23.349 1.174 2.442 1.00 0.00 C ATOM 214 C LYS A 15 24.125 0.727 3.683 1.00 0.00 C ATOM 215 O LYS A 15 25.339 0.734 3.701 1.00 0.00 O ATOM 216 CB LYS A 15 22.526 2.428 2.744 1.00 0.00 C ATOM 217 CG LYS A 15 23.344 3.676 2.404 1.00 0.00 C ATOM 218 CD LYS A 15 24.038 4.191 3.667 1.00 0.00 C ATOM 219 CE LYS A 15 23.012 4.885 4.565 1.00 0.00 C ATOM 220 NZ LYS A 15 23.734 6.051 5.143 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.399 0.305 2.410 1.00 0.00 H new ATOM 0 HA LYS A 15 24.084 1.347 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.603 2.417 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.241 2.443 3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.084 3.441 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.695 4.449 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.505 3.364 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 15 24.833 4.887 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.140 5.204 3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.654 4.215 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.095 6.578 5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 24.555 5.716 5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 24.057 6.675 4.376 1.00 0.00 H new ATOM 234 N ASN A 16 23.432 0.329 4.716 1.00 0.00 N ATOM 235 CA ASN A 16 24.134 -0.127 5.953 1.00 0.00 C ATOM 236 C ASN A 16 24.932 -1.404 5.668 1.00 0.00 C ATOM 237 O ASN A 16 25.762 -1.816 6.454 1.00 0.00 O ATOM 238 CB ASN A 16 23.020 -0.403 6.963 1.00 0.00 C ATOM 239 CG ASN A 16 22.671 0.888 7.704 1.00 0.00 C ATOM 240 OD1 ASN A 16 21.792 1.619 7.293 1.00 0.00 O ATOM 241 ND2 ASN A 16 23.327 1.203 8.787 1.00 0.00 N ATOM 0 H ASN A 16 22.413 0.299 4.758 1.00 0.00 H new ATOM 0 HA ASN A 16 24.843 0.614 6.323 1.00 0.00 H new ATOM 0 HB2 ASN A 16 22.139 -0.791 6.452 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.339 -1.167 7.672 1.00 0.00 H new ATOM 0 HD21 ASN A 16 23.102 2.062 9.288 1.00 0.00 H new ATOM 0 HD22 ASN A 16 24.065 0.590 9.133 1.00 0.00 H new ATOM 248 N LEU A 17 24.685 -2.034 4.548 1.00 0.00 N ATOM 249 CA LEU A 17 25.424 -3.283 4.208 1.00 0.00 C ATOM 250 C LEU A 17 26.875 -2.952 3.836 1.00 0.00 C ATOM 251 O LEU A 17 27.807 -3.422 4.460 1.00 0.00 O ATOM 252 CB LEU A 17 24.661 -3.869 3.011 1.00 0.00 C ATOM 253 CG LEU A 17 25.524 -4.901 2.277 1.00 0.00 C ATOM 254 CD1 LEU A 17 25.946 -6.009 3.244 1.00 0.00 C ATOM 255 CD2 LEU A 17 24.718 -5.511 1.128 1.00 0.00 C ATOM 0 H LEU A 17 24.001 -1.735 3.853 1.00 0.00 H new ATOM 0 HA LEU A 17 25.473 -3.987 5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.738 -4.336 3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.378 -3.070 2.326 1.00 0.00 H new ATOM 0 HG LEU A 17 26.414 -4.410 1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.559 -6.739 2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.521 -5.577 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.059 -6.501 3.643 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.330 -6.246 0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.828 -5.998 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.421 -4.725 0.434 1.00 0.00 H new ATOM 267 N ILE A 18 27.072 -2.149 2.824 1.00 0.00 N ATOM 268 CA ILE A 18 28.463 -1.788 2.410 1.00 0.00 C ATOM 269 C ILE A 18 28.548 -0.296 2.093 1.00 0.00 C ATOM 270 O ILE A 18 29.360 0.132 1.296 1.00 0.00 O ATOM 271 CB ILE A 18 28.737 -2.604 1.145 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.616 -2.348 0.137 1.00 0.00 C ATOM 273 CG2 ILE A 18 28.798 -4.095 1.486 1.00 0.00 C ATOM 274 CD1 ILE A 18 27.958 -3.017 -1.196 1.00 0.00 C ATOM 0 H ILE A 18 26.331 -1.727 2.265 1.00 0.00 H new ATOM 0 HA ILE A 18 29.186 -1.998 3.198 1.00 0.00 H new ATOM 0 HB ILE A 18 29.694 -2.304 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.673 -2.739 0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.481 -1.276 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 18 28.993 -4.668 0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.597 -4.271 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.847 -4.409 1.916 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.157 -2.832 -1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 18 28.891 -2.605 -1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.070 -4.091 -1.046 1.00 0.00 H new ATOM 286 N LYS A 19 27.706 0.497 2.695 1.00 0.00 N ATOM 287 CA LYS A 19 27.731 1.960 2.412 1.00 0.00 C ATOM 288 C LYS A 19 27.645 2.753 3.719 1.00 0.00 C ATOM 289 O LYS A 19 26.855 3.668 3.843 1.00 0.00 O ATOM 290 CB LYS A 19 26.494 2.222 1.542 1.00 0.00 C ATOM 291 CG LYS A 19 26.270 1.053 0.575 1.00 0.00 C ATOM 292 CD LYS A 19 25.467 1.536 -0.634 1.00 0.00 C ATOM 293 CE LYS A 19 25.916 0.778 -1.887 1.00 0.00 C ATOM 294 NZ LYS A 19 24.675 0.150 -2.423 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.003 0.196 3.370 1.00 0.00 H new ATOM 0 HA LYS A 19 28.650 2.267 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.616 2.353 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.624 3.148 0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.228 0.648 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.738 0.247 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.402 1.377 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.611 2.607 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.364 1.452 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.667 0.025 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 24.902 -0.388 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.274 -0.492 -1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.981 0.891 -2.651 1.00 0.00 H new HETATM 308 N NH2 A 20 28.433 2.437 4.709 1.00 0.00 N TER 311 NH2 A 20