USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 LYS N :NH3+ -116:sc= -0.0148 (180deg=-0.198) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= -0.0167 (180deg=-0.207) USER MOD Single : A 16 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.45) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.805 0.065 17.178 1.00 0.00 N ATOM 2 CA LYS A 1 13.672 -0.021 15.695 1.00 0.00 C ATOM 3 C LYS A 1 12.354 -0.704 15.321 1.00 0.00 C ATOM 4 O LYS A 1 12.261 -1.915 15.284 1.00 0.00 O ATOM 5 CB LYS A 1 14.862 -0.866 15.238 1.00 0.00 C ATOM 6 CG LYS A 1 16.131 -0.010 15.242 1.00 0.00 C ATOM 7 CD LYS A 1 17.329 -0.866 15.665 1.00 0.00 C ATOM 8 CE LYS A 1 18.134 -0.129 16.738 1.00 0.00 C ATOM 9 NZ LYS A 1 18.934 0.882 15.991 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.813 1.064 17.469 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.002 -0.420 17.627 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.693 -0.388 17.474 1.00 0.00 H new ATOM 0 HA LYS A 1 13.665 0.962 15.224 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.987 -1.723 15.899 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.679 -1.259 14.238 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.302 0.408 14.250 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.012 0.830 15.926 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.985 -1.826 16.050 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.961 -1.076 14.802 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.478 0.347 17.467 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.778 -0.814 17.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.514 1.429 16.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.554 0.400 15.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.294 1.524 15.482 1.00 0.00 H new ATOM 25 N ILE A 2 11.334 0.066 15.046 1.00 0.00 N ATOM 26 CA ILE A 2 10.020 -0.539 14.675 1.00 0.00 C ATOM 27 C ILE A 2 10.132 -1.281 13.337 1.00 0.00 C ATOM 28 O ILE A 2 9.329 -2.140 13.027 1.00 0.00 O ATOM 29 CB ILE A 2 9.051 0.643 14.566 1.00 0.00 C ATOM 30 CG1 ILE A 2 7.668 0.134 14.147 1.00 0.00 C ATOM 31 CG2 ILE A 2 9.563 1.644 13.526 1.00 0.00 C ATOM 32 CD1 ILE A 2 6.657 1.282 14.212 1.00 0.00 C ATOM 0 H ILE A 2 11.353 1.086 15.062 1.00 0.00 H new ATOM 0 HA ILE A 2 9.682 -1.271 15.409 1.00 0.00 H new ATOM 0 HB ILE A 2 8.981 1.138 15.535 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.709 -0.271 13.136 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.354 -0.678 14.803 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.869 2.481 13.454 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.544 2.011 13.827 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.641 1.153 12.556 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.674 0.918 13.914 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.608 1.666 15.231 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.969 2.080 13.538 1.00 0.00 H new ATOM 44 N PHE A 3 11.122 -0.961 12.545 1.00 0.00 N ATOM 45 CA PHE A 3 11.283 -1.653 11.232 1.00 0.00 C ATOM 46 C PHE A 3 12.572 -2.477 11.230 1.00 0.00 C ATOM 47 O PHE A 3 13.121 -2.790 12.269 1.00 0.00 O ATOM 48 CB PHE A 3 11.357 -0.530 10.192 1.00 0.00 C ATOM 49 CG PHE A 3 10.102 0.309 10.260 1.00 0.00 C ATOM 50 CD1 PHE A 3 8.846 -0.299 10.138 1.00 0.00 C ATOM 51 CD2 PHE A 3 10.196 1.693 10.444 1.00 0.00 C ATOM 52 CE1 PHE A 3 7.685 0.480 10.199 1.00 0.00 C ATOM 53 CE2 PHE A 3 9.034 2.471 10.506 1.00 0.00 C ATOM 54 CZ PHE A 3 7.778 1.864 10.383 1.00 0.00 C ATOM 0 H PHE A 3 11.825 -0.251 12.750 1.00 0.00 H new ATOM 0 HA PHE A 3 10.464 -2.341 11.023 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.233 0.092 10.376 1.00 0.00 H new ATOM 0 HB3 PHE A 3 11.470 -0.952 9.194 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.774 -1.367 9.997 1.00 0.00 H new ATOM 0 HD2 PHE A 3 11.165 2.161 10.538 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.716 0.012 10.104 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.106 3.539 10.649 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.881 2.464 10.430 1.00 0.00 H new ATOM 64 N GLY A 4 13.060 -2.834 10.072 1.00 0.00 N ATOM 65 CA GLY A 4 14.314 -3.638 10.005 1.00 0.00 C ATOM 66 C GLY A 4 14.667 -3.915 8.543 1.00 0.00 C ATOM 67 O GLY A 4 15.810 -3.814 8.142 1.00 0.00 O ATOM 0 H GLY A 4 12.644 -2.603 9.170 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.129 -3.101 10.491 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.185 -4.577 10.543 1.00 0.00 H new ATOM 71 N ALA A 5 13.694 -4.263 7.744 1.00 0.00 N ATOM 72 CA ALA A 5 13.971 -4.546 6.306 1.00 0.00 C ATOM 73 C ALA A 5 13.389 -3.439 5.422 1.00 0.00 C ATOM 74 O ALA A 5 13.162 -3.630 4.243 1.00 0.00 O ATOM 75 CB ALA A 5 13.279 -5.880 6.024 1.00 0.00 C ATOM 0 H ALA A 5 12.719 -4.364 8.025 1.00 0.00 H new ATOM 0 HA ALA A 5 15.039 -4.588 6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.437 -6.159 4.982 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.696 -6.650 6.673 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.210 -5.783 6.216 1.00 0.00 H new ATOM 81 N ILE A 6 13.147 -2.281 5.980 1.00 0.00 N ATOM 82 CA ILE A 6 12.582 -1.165 5.165 1.00 0.00 C ATOM 83 C ILE A 6 13.710 -0.315 4.576 1.00 0.00 C ATOM 84 O ILE A 6 13.555 0.321 3.553 1.00 0.00 O ATOM 85 CB ILE A 6 11.734 -0.338 6.137 1.00 0.00 C ATOM 86 CG1 ILE A 6 12.616 0.289 7.219 1.00 0.00 C ATOM 87 CG2 ILE A 6 10.695 -1.239 6.804 1.00 0.00 C ATOM 88 CD1 ILE A 6 11.817 1.366 7.954 1.00 0.00 C ATOM 0 H ILE A 6 13.316 -2.061 6.962 1.00 0.00 H new ATOM 0 HA ILE A 6 11.990 -1.531 4.327 1.00 0.00 H new ATOM 0 HB ILE A 6 11.238 0.454 5.576 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.951 -0.475 7.920 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.509 0.724 6.771 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.092 -0.650 7.495 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.050 -1.676 6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.201 -2.035 7.351 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.440 1.817 8.727 1.00 0.00 H new ATOM 0 HD12 ILE A 6 11.504 2.134 7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.937 0.916 8.414 1.00 0.00 H new ATOM 100 N TRP A 7 14.840 -0.300 5.225 1.00 0.00 N ATOM 101 CA TRP A 7 15.988 0.509 4.720 1.00 0.00 C ATOM 102 C TRP A 7 16.784 -0.294 3.682 1.00 0.00 C ATOM 103 O TRP A 7 17.123 0.228 2.638 1.00 0.00 O ATOM 104 CB TRP A 7 16.841 0.830 5.954 1.00 0.00 C ATOM 105 CG TRP A 7 15.942 1.185 7.100 1.00 0.00 C ATOM 106 CD1 TRP A 7 15.551 0.332 8.076 1.00 0.00 C ATOM 107 CD2 TRP A 7 15.302 2.460 7.391 1.00 0.00 C ATOM 108 NE1 TRP A 7 14.716 1.003 8.948 1.00 0.00 N ATOM 109 CE2 TRP A 7 14.532 2.316 8.569 1.00 0.00 C ATOM 110 CE3 TRP A 7 15.314 3.715 6.757 1.00 0.00 C ATOM 111 CZ2 TRP A 7 13.798 3.377 9.097 1.00 0.00 C ATOM 112 CZ3 TRP A 7 14.577 4.787 7.288 1.00 0.00 C ATOM 113 CH2 TRP A 7 13.819 4.617 8.456 1.00 0.00 C ATOM 0 H TRP A 7 15.020 -0.815 6.087 1.00 0.00 H new ATOM 0 HA TRP A 7 15.662 1.422 4.222 1.00 0.00 H new ATOM 0 HB2 TRP A 7 17.460 -0.028 6.215 1.00 0.00 H new ATOM 0 HB3 TRP A 7 17.517 1.657 5.738 1.00 0.00 H new ATOM 0 HD1 TRP A 7 15.844 -0.704 8.159 1.00 0.00 H new ATOM 0 HE1 TRP A 7 14.288 0.579 9.771 1.00 0.00 H new ATOM 0 HE3 TRP A 7 15.893 3.856 5.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 13.216 3.241 9.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 14.594 5.747 6.794 1.00 0.00 H new ATOM 0 HH2 TRP A 7 13.253 5.444 8.859 1.00 0.00 H new ATOM 124 N PRO A 8 17.048 -1.546 3.983 1.00 0.00 N ATOM 125 CA PRO A 8 17.796 -2.398 3.030 1.00 0.00 C ATOM 126 C PRO A 8 16.961 -2.616 1.763 1.00 0.00 C ATOM 127 O PRO A 8 17.481 -2.967 0.722 1.00 0.00 O ATOM 128 CB PRO A 8 18.000 -3.722 3.775 1.00 0.00 C ATOM 129 CG PRO A 8 17.632 -3.450 5.201 1.00 0.00 C ATOM 130 CD PRO A 8 16.695 -2.276 5.204 1.00 0.00 C ATOM 0 HA PRO A 8 18.741 -1.954 2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 8 17.374 -4.508 3.353 1.00 0.00 H new ATOM 0 HB3 PRO A 8 19.033 -4.060 3.696 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.156 -4.323 5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.521 -3.233 5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.653 -2.595 5.192 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.829 -1.659 6.092 1.00 0.00 H new ATOM 138 N LEU A 9 15.669 -2.408 1.841 1.00 0.00 N ATOM 139 CA LEU A 9 14.810 -2.604 0.638 1.00 0.00 C ATOM 140 C LEU A 9 14.822 -1.342 -0.231 1.00 0.00 C ATOM 141 O LEU A 9 14.575 -1.393 -1.420 1.00 0.00 O ATOM 142 CB LEU A 9 13.406 -2.866 1.188 1.00 0.00 C ATOM 143 CG LEU A 9 13.077 -4.355 1.059 1.00 0.00 C ATOM 144 CD1 LEU A 9 11.855 -4.687 1.919 1.00 0.00 C ATOM 145 CD2 LEU A 9 12.775 -4.683 -0.405 1.00 0.00 C ATOM 0 H LEU A 9 15.176 -2.112 2.684 1.00 0.00 H new ATOM 0 HA LEU A 9 15.159 -3.424 0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.350 -2.559 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.673 -2.272 0.642 1.00 0.00 H new ATOM 0 HG LEU A 9 13.928 -4.946 1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.622 -5.748 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.069 -4.453 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.002 -4.097 1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.540 -5.743 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.924 -4.092 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.645 -4.448 -1.018 1.00 0.00 H new ATOM 157 N ALA A 10 15.107 -0.208 0.355 1.00 0.00 N ATOM 158 CA ALA A 10 15.136 1.056 -0.436 1.00 0.00 C ATOM 159 C ALA A 10 16.483 1.201 -1.154 1.00 0.00 C ATOM 160 O ALA A 10 16.559 1.722 -2.248 1.00 0.00 O ATOM 161 CB ALA A 10 14.952 2.174 0.592 1.00 0.00 C ATOM 0 H ALA A 10 15.321 -0.104 1.347 1.00 0.00 H new ATOM 0 HA ALA A 10 14.363 1.079 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.962 3.139 0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.999 2.043 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.763 2.137 1.319 1.00 0.00 H new ATOM 167 N LEU A 11 17.542 0.740 -0.543 1.00 0.00 N ATOM 168 CA LEU A 11 18.884 0.849 -1.188 1.00 0.00 C ATOM 169 C LEU A 11 18.905 0.062 -2.501 1.00 0.00 C ATOM 170 O LEU A 11 19.444 0.509 -3.495 1.00 0.00 O ATOM 171 CB LEU A 11 19.860 0.237 -0.180 1.00 0.00 C ATOM 172 CG LEU A 11 20.538 1.345 0.633 1.00 0.00 C ATOM 173 CD1 LEU A 11 21.351 2.244 -0.301 1.00 0.00 C ATOM 174 CD2 LEU A 11 19.476 2.183 1.350 1.00 0.00 C ATOM 0 H LEU A 11 17.536 0.293 0.374 1.00 0.00 H new ATOM 0 HA LEU A 11 19.143 1.880 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.328 -0.441 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.612 -0.354 -0.703 1.00 0.00 H new ATOM 0 HG LEU A 11 21.201 0.893 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.832 3.031 0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.112 1.650 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.689 2.693 -1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.962 2.970 1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.809 2.632 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.900 1.545 2.020 1.00 0.00 H new ATOM 186 N GLY A 12 18.322 -1.107 -2.512 1.00 0.00 N ATOM 187 CA GLY A 12 18.306 -1.925 -3.757 1.00 0.00 C ATOM 188 C GLY A 12 17.457 -1.225 -4.820 1.00 0.00 C ATOM 189 O GLY A 12 17.697 -1.354 -6.004 1.00 0.00 O ATOM 0 H GLY A 12 17.855 -1.531 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.322 -2.067 -4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.902 -2.915 -3.548 1.00 0.00 H new ATOM 193 N ALA A 13 16.464 -0.483 -4.404 1.00 0.00 N ATOM 194 CA ALA A 13 15.597 0.228 -5.390 1.00 0.00 C ATOM 195 C ALA A 13 16.362 1.391 -6.028 1.00 0.00 C ATOM 196 O ALA A 13 16.072 1.803 -7.134 1.00 0.00 O ATOM 197 CB ALA A 13 14.412 0.746 -4.575 1.00 0.00 C ATOM 0 H ALA A 13 16.216 -0.339 -3.425 1.00 0.00 H new ATOM 0 HA ALA A 13 15.278 -0.423 -6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 13 13.726 1.282 -5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.892 -0.094 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.772 1.420 -3.797 1.00 0.00 H new ATOM 203 N LEU A 14 17.335 1.925 -5.337 1.00 0.00 N ATOM 204 CA LEU A 14 18.117 3.064 -5.904 1.00 0.00 C ATOM 205 C LEU A 14 18.831 2.630 -7.188 1.00 0.00 C ATOM 206 O LEU A 14 18.578 3.153 -8.255 1.00 0.00 O ATOM 207 CB LEU A 14 19.136 3.426 -4.822 1.00 0.00 C ATOM 208 CG LEU A 14 19.947 4.644 -5.269 1.00 0.00 C ATOM 209 CD1 LEU A 14 19.180 5.923 -4.926 1.00 0.00 C ATOM 210 CD2 LEU A 14 21.299 4.651 -4.549 1.00 0.00 C ATOM 0 H LEU A 14 17.622 1.622 -4.406 1.00 0.00 H new ATOM 0 HA LEU A 14 17.481 3.910 -6.164 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.625 3.641 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.800 2.582 -4.637 1.00 0.00 H new ATOM 0 HG LEU A 14 20.109 4.596 -6.346 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.758 6.790 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.218 5.919 -5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.016 5.972 -3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.876 5.519 -4.868 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.137 4.698 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.847 3.741 -4.794 1.00 0.00 H new ATOM 222 N LYS A 15 19.721 1.680 -7.091 1.00 0.00 N ATOM 223 CA LYS A 15 20.454 1.213 -8.305 1.00 0.00 C ATOM 224 C LYS A 15 19.472 0.645 -9.336 1.00 0.00 C ATOM 225 O LYS A 15 19.760 0.596 -10.516 1.00 0.00 O ATOM 226 CB LYS A 15 21.407 0.123 -7.806 1.00 0.00 C ATOM 227 CG LYS A 15 20.608 -1.001 -7.133 1.00 0.00 C ATOM 228 CD LYS A 15 20.678 -2.271 -7.988 1.00 0.00 C ATOM 229 CE LYS A 15 21.021 -3.470 -7.098 1.00 0.00 C ATOM 230 NZ LYS A 15 22.471 -3.316 -6.793 1.00 0.00 N1+ ATOM 0 H LYS A 15 19.973 1.206 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 15 20.991 2.024 -8.797 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.984 -0.278 -8.640 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.121 0.547 -7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.008 -1.199 -6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.570 -0.695 -7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.724 -2.438 -8.489 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.431 -2.156 -8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.423 -3.470 -6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.822 -4.412 -7.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.898 -4.254 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.943 -2.833 -7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.586 -2.753 -5.926 1.00 0.00 H new ATOM 244 N ASN A 16 18.315 0.218 -8.901 1.00 0.00 N ATOM 245 CA ASN A 16 17.319 -0.345 -9.861 1.00 0.00 C ATOM 246 C ASN A 16 16.908 0.721 -10.882 1.00 0.00 C ATOM 247 O ASN A 16 16.536 0.412 -11.998 1.00 0.00 O ATOM 248 CB ASN A 16 16.121 -0.751 -9.001 1.00 0.00 C ATOM 249 CG ASN A 16 16.149 -2.263 -8.764 1.00 0.00 C ATOM 250 OD1 ASN A 16 15.266 -2.973 -9.201 1.00 0.00 O ATOM 251 ND2 ASN A 16 17.135 -2.786 -8.088 1.00 0.00 N ATOM 0 H ASN A 16 18.017 0.235 -7.926 1.00 0.00 H new ATOM 0 HA ASN A 16 17.721 -1.188 -10.423 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.149 -0.223 -8.048 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.192 -0.467 -9.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.165 -3.793 -7.926 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.876 -2.188 -7.722 1.00 0.00 H new ATOM 258 N LEU A 17 16.971 1.971 -10.508 1.00 0.00 N ATOM 259 CA LEU A 17 16.583 3.057 -11.457 1.00 0.00 C ATOM 260 C LEU A 17 17.809 3.530 -12.242 1.00 0.00 C ATOM 261 O LEU A 17 17.879 3.385 -13.448 1.00 0.00 O ATOM 262 CB LEU A 17 16.045 4.189 -10.578 1.00 0.00 C ATOM 263 CG LEU A 17 14.945 3.655 -9.657 1.00 0.00 C ATOM 264 CD1 LEU A 17 14.466 4.776 -8.733 1.00 0.00 C ATOM 265 CD2 LEU A 17 13.770 3.154 -10.500 1.00 0.00 C ATOM 0 H LEU A 17 17.274 2.288 -9.587 1.00 0.00 H new ATOM 0 HA LEU A 17 15.843 2.722 -12.184 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.853 4.616 -9.984 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.651 4.991 -11.203 1.00 0.00 H new ATOM 0 HG LEU A 17 15.340 2.833 -9.060 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.683 4.397 -8.077 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.302 5.134 -8.132 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.072 5.597 -9.331 1.00 0.00 H new ATOM 0 HD21 LEU A 17 12.987 2.774 -9.844 1.00 0.00 H new ATOM 0 HD22 LEU A 17 13.375 3.975 -11.098 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.110 2.356 -11.160 1.00 0.00 H new ATOM 277 N ILE A 18 18.772 4.095 -11.567 1.00 0.00 N ATOM 278 CA ILE A 18 19.997 4.582 -12.269 1.00 0.00 C ATOM 279 C ILE A 18 20.700 3.420 -12.976 1.00 0.00 C ATOM 280 O ILE A 18 21.374 3.604 -13.971 1.00 0.00 O ATOM 281 CB ILE A 18 20.889 5.161 -11.167 1.00 0.00 C ATOM 282 CG1 ILE A 18 21.228 4.067 -10.148 1.00 0.00 C ATOM 283 CG2 ILE A 18 20.160 6.307 -10.463 1.00 0.00 C ATOM 284 CD1 ILE A 18 22.231 4.612 -9.128 1.00 0.00 C ATOM 0 H ILE A 18 18.765 4.241 -10.558 1.00 0.00 H new ATOM 0 HA ILE A 18 19.765 5.324 -13.033 1.00 0.00 H new ATOM 0 HB ILE A 18 21.810 5.538 -11.612 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.322 3.734 -9.641 1.00 0.00 H new ATOM 0 HG13 ILE A 18 21.646 3.198 -10.657 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.797 6.717 -9.679 1.00 0.00 H new ATOM 0 HG22 ILE A 18 19.926 7.088 -11.186 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.236 5.934 -10.021 1.00 0.00 H new ATOM 0 HD11 ILE A 18 22.472 3.834 -8.403 1.00 0.00 H new ATOM 0 HD12 ILE A 18 23.140 4.923 -9.642 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.796 5.467 -8.611 1.00 0.00 H new ATOM 296 N LYS A 19 20.549 2.227 -12.468 1.00 0.00 N ATOM 297 CA LYS A 19 21.209 1.051 -13.106 1.00 0.00 C ATOM 298 C LYS A 19 20.202 -0.089 -13.285 1.00 0.00 C ATOM 299 O LYS A 19 20.517 -1.239 -13.051 1.00 0.00 O ATOM 300 CB LYS A 19 22.315 0.645 -12.133 1.00 0.00 C ATOM 301 CG LYS A 19 23.491 1.616 -12.261 1.00 0.00 C ATOM 302 CD LYS A 19 24.175 1.416 -13.615 1.00 0.00 C ATOM 303 CE LYS A 19 25.563 2.056 -13.585 1.00 0.00 C ATOM 304 NZ LYS A 19 25.322 3.507 -13.822 1.00 0.00 N1+ ATOM 0 H LYS A 19 19.996 2.015 -11.637 1.00 0.00 H new ATOM 0 HA LYS A 19 21.602 1.283 -14.096 1.00 0.00 H new ATOM 0 HB2 LYS A 19 21.935 0.650 -11.111 1.00 0.00 H new ATOM 0 HB3 LYS A 19 22.645 -0.372 -12.345 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.139 2.644 -12.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.204 1.449 -11.454 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.258 0.352 -13.839 1.00 0.00 H new ATOM 0 HD3 LYS A 19 23.574 1.862 -14.407 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.054 1.889 -12.627 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.210 1.632 -14.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.229 4.015 -13.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.859 3.636 -14.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 24.709 3.884 -13.071 1.00 0.00 H new HETATM 318 N NH2 A 20 18.994 0.187 -13.692 1.00 0.00 N TER 321 NH2 A 20