USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 Set 1.1: A 5 GLN : amide:sc= -4.95! C(o=-5!,f=-11!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -124:sc= -0.084 (180deg=-0.158) USER MOD Single : A 1 CYS N :NH3+ -170:sc= -0.649 (180deg=-1.17) USER MOD Single : A 8 MET CE :methyl -172:sc= -0.972 (180deg=-1.07) USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= -0.0453 (180deg=-0.262) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.510 4.888 2.297 1.00 0.00 N ATOM 2 CA CYS A 1 1.291 4.056 3.250 1.00 0.00 C ATOM 3 C CYS A 1 2.767 4.038 2.873 1.00 0.00 C ATOM 4 O CYS A 1 3.638 4.106 3.742 1.00 0.00 O ATOM 5 CB CYS A 1 0.721 2.637 3.234 1.00 0.00 C ATOM 6 SG CYS A 1 1.374 1.537 4.534 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.453 5.025 2.664 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.972 5.813 2.184 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.464 4.409 1.375 1.00 0.00 H new ATOM 0 HA CYS A 1 1.212 4.479 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.363 2.694 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.926 2.189 2.262 1.00 0.00 H new ATOM 13 N ARG A 2 3.044 3.950 1.573 1.00 0.00 N ATOM 14 CA ARG A 2 4.422 3.928 1.093 1.00 0.00 C ATOM 15 C ARG A 2 4.502 4.166 -0.414 1.00 0.00 C ATOM 16 O ARG A 2 5.168 5.101 -0.860 1.00 0.00 O ATOM 17 CB ARG A 2 5.084 2.596 1.446 1.00 0.00 C ATOM 18 CG ARG A 2 6.523 2.483 0.974 1.00 0.00 C ATOM 19 CD ARG A 2 7.165 1.191 1.451 1.00 0.00 C ATOM 20 NE ARG A 2 7.216 1.116 2.908 1.00 0.00 N ATOM 21 CZ ARG A 2 7.693 0.072 3.578 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.148 -0.989 2.924 1.00 0.00 N ATOM 23 NH2 ARG A 2 7.715 0.086 4.904 1.00 0.00 N ATOM 0 H ARG A 2 2.338 3.893 0.839 1.00 0.00 H new ATOM 0 HA ARG A 2 4.954 4.740 1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.054 2.461 2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.503 1.785 1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.554 2.526 -0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.096 3.333 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.603 0.341 1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.175 1.117 1.048 1.00 0.00 H new ATOM 0 HE ARG A 2 6.865 1.911 3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.132 -1.005 1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.513 -1.789 3.441 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.365 0.899 5.411 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.081 -0.716 5.416 1.00 0.00 H new ATOM 37 N ARG A 3 3.831 3.321 -1.198 1.00 0.00 N ATOM 38 CA ARG A 3 3.853 3.462 -2.655 1.00 0.00 C ATOM 39 C ARG A 3 2.928 2.455 -3.335 1.00 0.00 C ATOM 40 O ARG A 3 3.165 2.059 -4.477 1.00 0.00 O ATOM 41 CB ARG A 3 5.280 3.267 -3.169 1.00 0.00 C ATOM 42 CG ARG A 3 5.878 1.931 -2.765 1.00 0.00 C ATOM 43 CD ARG A 3 7.322 1.795 -3.220 1.00 0.00 C ATOM 44 NE ARG A 3 7.897 0.510 -2.828 1.00 0.00 N ATOM 45 CZ ARG A 3 9.139 0.133 -3.121 1.00 0.00 C ATOM 46 NH1 ARG A 3 9.934 0.939 -3.812 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.585 -1.050 -2.724 1.00 0.00 N ATOM 0 H ARG A 3 3.272 2.540 -0.854 1.00 0.00 H new ATOM 0 HA ARG A 3 3.499 4.464 -2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.283 3.346 -4.256 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.910 4.071 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.827 1.823 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.285 1.123 -3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.373 1.900 -4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.915 2.604 -2.793 1.00 0.00 H new ATOM 0 HE ARG A 3 7.312 -0.136 -2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.594 1.850 -4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.886 0.648 -4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.976 -1.673 -2.193 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.537 -1.338 -2.949 1.00 0.00 H new ATOM 61 N TRP A 4 1.874 2.047 -2.634 1.00 0.00 N ATOM 62 CA TRP A 4 0.916 1.086 -3.178 1.00 0.00 C ATOM 63 C TRP A 4 -0.260 0.867 -2.239 1.00 0.00 C ATOM 64 O TRP A 4 -1.413 1.056 -2.625 1.00 0.00 O ATOM 65 CB TRP A 4 1.581 -0.262 -3.507 1.00 0.00 C ATOM 66 CG TRP A 4 2.636 -0.723 -2.533 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.106 -0.067 -1.430 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.343 -1.965 -2.583 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.078 -0.811 -0.814 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.238 -1.985 -1.499 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.307 -3.060 -3.448 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.093 -3.058 -1.258 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.153 -4.127 -3.208 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.037 -4.118 -2.121 1.00 0.00 C ATOM 0 H TRP A 4 1.661 2.366 -1.689 1.00 0.00 H new ATOM 0 HA TRP A 4 0.541 1.519 -4.105 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.805 -1.026 -3.563 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.032 -0.192 -4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.761 0.899 -1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.598 -0.535 0.019 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.630 -3.074 -4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.775 -3.053 -0.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.132 -4.981 -3.869 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.687 -4.965 -1.961 1.00 0.00 H new ATOM 85 N GLN A 5 0.027 0.468 -1.011 1.00 0.00 N ATOM 86 CA GLN A 5 -1.023 0.229 -0.037 1.00 0.00 C ATOM 87 C GLN A 5 -1.440 1.516 0.662 1.00 0.00 C ATOM 88 O GLN A 5 -1.539 1.558 1.886 1.00 0.00 O ATOM 89 CB GLN A 5 -0.581 -0.814 0.987 1.00 0.00 C ATOM 90 CG GLN A 5 -0.668 -2.241 0.471 1.00 0.00 C ATOM 91 CD GLN A 5 0.361 -2.566 -0.581 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.561 -2.560 -0.321 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.115 -2.859 -1.782 1.00 0.00 N ATOM 0 H GLN A 5 0.973 0.304 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.890 -0.154 -0.575 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.446 -0.606 1.287 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.199 -0.720 1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.549 -2.929 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.663 -2.409 0.059 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.121 -2.850 -1.948 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.525 -3.093 -2.541 1.00 0.00 H new ATOM 102 N TRP A 6 -1.707 2.556 -0.118 1.00 0.00 N ATOM 103 CA TRP A 6 -2.139 3.830 0.445 1.00 0.00 C ATOM 104 C TRP A 6 -3.631 3.780 0.734 1.00 0.00 C ATOM 105 O TRP A 6 -4.089 4.169 1.809 1.00 0.00 O ATOM 106 CB TRP A 6 -1.806 5.001 -0.495 1.00 0.00 C ATOM 107 CG TRP A 6 -1.278 4.592 -1.843 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.003 4.745 -2.295 1.00 0.00 C ATOM 109 CD2 TRP A 6 -2.013 3.990 -2.922 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.113 4.267 -3.578 1.00 0.00 N ATOM 111 CE2 TRP A 6 -1.108 3.800 -3.985 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.342 3.587 -3.093 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.490 3.230 -5.197 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.719 3.022 -4.297 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.796 2.847 -5.335 1.00 0.00 C ATOM 0 H TRP A 6 -1.633 2.544 -1.135 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.598 3.998 1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.704 5.601 -0.638 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.069 5.641 -0.010 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.812 5.179 -1.726 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.966 4.261 -4.137 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.061 3.715 -2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.780 3.095 -6.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.743 2.710 -4.439 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.121 2.401 -6.263 1.00 0.00 H new ATOM 126 N ARG A 7 -4.370 3.262 -0.232 1.00 0.00 N ATOM 127 CA ARG A 7 -5.809 3.102 -0.116 1.00 0.00 C ATOM 128 C ARG A 7 -6.124 1.618 -0.027 1.00 0.00 C ATOM 129 O ARG A 7 -7.011 1.190 0.714 1.00 0.00 O ATOM 130 CB ARG A 7 -6.510 3.722 -1.326 1.00 0.00 C ATOM 131 CG ARG A 7 -6.248 5.213 -1.502 1.00 0.00 C ATOM 132 CD ARG A 7 -6.905 6.043 -0.407 1.00 0.00 C ATOM 133 NE ARG A 7 -6.211 5.926 0.874 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.635 6.500 1.997 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.753 7.215 2.001 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.942 6.360 3.119 1.00 0.00 N ATOM 0 H ARG A 7 -3.988 2.940 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.167 3.610 0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.188 3.199 -2.226 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.584 3.562 -1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.173 5.395 -1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.622 5.534 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.926 7.089 -0.711 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.941 5.725 -0.286 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.354 5.374 0.909 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.290 7.326 1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.075 7.653 2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.082 5.811 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.269 6.801 3.979 1.00 0.00 H new ATOM 150 N MET A 8 -5.356 0.840 -0.783 1.00 0.00 N ATOM 151 CA MET A 8 -5.491 -0.606 -0.808 1.00 0.00 C ATOM 152 C MET A 8 -4.466 -1.238 0.132 1.00 0.00 C ATOM 153 O MET A 8 -3.560 -1.945 -0.304 1.00 0.00 O ATOM 154 CB MET A 8 -5.307 -1.129 -2.235 1.00 0.00 C ATOM 155 CG MET A 8 -4.008 -0.694 -2.893 1.00 0.00 C ATOM 156 SD MET A 8 -3.813 -1.367 -4.554 1.00 0.00 S ATOM 157 CE MET A 8 -2.192 -0.742 -4.988 1.00 0.00 C ATOM 0 H MET A 8 -4.623 1.198 -1.395 1.00 0.00 H new ATOM 0 HA MET A 8 -6.491 -0.878 -0.469 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.347 -2.218 -2.219 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.143 -0.788 -2.846 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.976 0.395 -2.940 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.168 -1.012 -2.275 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.990 -0.953 -6.038 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.161 0.335 -4.822 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.437 -1.227 -4.369 1.00 0.00 H new ATOM 167 N LYS A 9 -4.608 -0.943 1.422 1.00 0.00 N ATOM 168 CA LYS A 9 -3.695 -1.441 2.451 1.00 0.00 C ATOM 169 C LYS A 9 -3.863 -2.941 2.692 1.00 0.00 C ATOM 170 O LYS A 9 -4.091 -3.372 3.824 1.00 0.00 O ATOM 171 CB LYS A 9 -3.901 -0.688 3.769 1.00 0.00 C ATOM 172 CG LYS A 9 -3.821 0.826 3.641 1.00 0.00 C ATOM 173 CD LYS A 9 -5.122 1.429 3.138 1.00 0.00 C ATOM 174 CE LYS A 9 -6.274 1.159 4.094 1.00 0.00 C ATOM 175 NZ LYS A 9 -6.002 1.691 5.458 1.00 0.00 N ATOM 0 H LYS A 9 -5.357 -0.353 1.784 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.683 -1.267 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.875 -0.956 4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.151 -1.021 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.573 1.258 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.013 1.089 2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.999 2.505 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.359 1.017 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.184 1.613 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.453 0.085 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.877 1.671 6.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.280 1.104 5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.659 2.670 5.387 1.00 0.00 H new ATOM 189 N LYS A 10 -3.735 -3.732 1.637 1.00 0.00 N ATOM 190 CA LYS A 10 -3.857 -5.176 1.753 1.00 0.00 C ATOM 191 C LYS A 10 -2.528 -5.784 2.188 1.00 0.00 C ATOM 192 O LYS A 10 -2.479 -6.618 3.092 1.00 0.00 O ATOM 193 CB LYS A 10 -4.320 -5.785 0.429 1.00 0.00 C ATOM 194 CG LYS A 10 -3.397 -5.480 -0.737 1.00 0.00 C ATOM 195 CD LYS A 10 -3.899 -6.103 -2.025 1.00 0.00 C ATOM 196 CE LYS A 10 -2.931 -5.853 -3.166 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.788 -4.402 -3.467 1.00 0.00 N ATOM 0 H LYS A 10 -3.547 -3.398 0.692 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.607 -5.401 2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.400 -6.866 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.318 -5.414 0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.314 -4.401 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.397 -5.854 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.033 -7.176 -1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.876 -5.690 -2.276 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.956 -6.269 -2.912 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.278 -6.376 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.012 -4.231 -4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.441 -3.857 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.811 -4.102 -3.275 1.00 0.00 H new ATOM 211 N LEU A 11 -1.451 -5.351 1.540 1.00 0.00 N ATOM 212 CA LEU A 11 -0.115 -5.835 1.858 1.00 0.00 C ATOM 213 C LEU A 11 0.507 -4.996 2.970 1.00 0.00 C ATOM 214 O LEU A 11 1.519 -5.372 3.561 1.00 0.00 O ATOM 215 CB LEU A 11 0.776 -5.809 0.613 1.00 0.00 C ATOM 216 CG LEU A 11 2.167 -6.424 0.795 1.00 0.00 C ATOM 217 CD1 LEU A 11 2.057 -7.883 1.207 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.978 -6.291 -0.485 1.00 0.00 C ATOM 0 H LEU A 11 -1.480 -4.662 0.788 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.198 -6.865 2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.265 -6.338 -0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.893 -4.774 0.291 1.00 0.00 H new ATOM 0 HG LEU A 11 2.682 -5.882 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.055 -8.302 1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.513 -7.955 2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.523 -8.439 0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.964 -6.733 -0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.465 -6.808 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.087 -5.237 -0.739 1.00 0.00 H new ATOM 230 N GLY A 12 -0.113 -3.854 3.241 1.00 0.00 N ATOM 231 CA GLY A 12 0.381 -2.959 4.272 1.00 0.00 C ATOM 232 C GLY A 12 1.633 -2.221 3.840 1.00 0.00 C ATOM 233 O GLY A 12 2.488 -1.892 4.663 1.00 0.00 O ATOM 0 H GLY A 12 -0.954 -3.530 2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.395 -2.237 4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.592 -3.530 5.176 1.00 0.00 H new ATOM 237 N CYS A 13 1.723 -1.961 2.539 1.00 0.00 N ATOM 238 CA CYS A 13 2.852 -1.255 1.945 1.00 0.00 C ATOM 239 C CYS A 13 4.174 -1.740 2.525 1.00 0.00 C ATOM 240 O CYS A 13 5.204 -1.601 1.834 1.00 0.00 O ATOM 241 CB CYS A 13 2.703 0.257 2.128 1.00 0.00 C ATOM 242 SG CYS A 13 3.140 0.875 3.785 1.00 0.00 S ATOM 0 H CYS A 13 1.010 -2.236 1.864 1.00 0.00 H new ATOM 0 HA CYS A 13 2.856 -1.473 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.329 0.761 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.671 0.535 1.913 1.00 0.00 H new HETATM 246 N NH2 A 14 4.564 -2.980 2.264 1.00 0.00 N TER 249 NH2 A 14