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= -4.13! C(o=-4.3!,f=-9.8!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -118:sc= -0.193 (180deg=-0.109) USER MOD Single : A 1 CYS N :NH3+ -170:sc= -0.0955 (180deg=-0.361) USER MOD Single : A 8 MET CE :methyl -162:sc= -1.18 (180deg=-1.46) USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= -0.0311 (180deg=-0.239) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.374 4.762 2.505 1.00 0.00 N ATOM 2 CA CYS A 1 1.123 3.913 3.466 1.00 0.00 C ATOM 3 C CYS A 1 2.604 3.863 3.105 1.00 0.00 C ATOM 4 O CYS A 1 3.468 3.905 3.981 1.00 0.00 O ATOM 5 CB CYS A 1 0.519 2.509 3.446 1.00 0.00 C ATOM 6 SG CYS A 1 1.142 1.391 4.744 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.590 4.921 2.860 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.859 5.676 2.398 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.329 4.285 1.582 1.00 0.00 H new ATOM 0 HA CYS A 1 1.043 4.337 4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.563 2.593 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.715 2.058 2.473 1.00 0.00 H new ATOM 13 N ARG A 2 2.893 3.782 1.806 1.00 0.00 N ATOM 14 CA ARG A 2 4.274 3.736 1.335 1.00 0.00 C ATOM 15 C ARG A 2 4.370 4.051 -0.156 1.00 0.00 C ATOM 16 O ARG A 2 5.039 5.010 -0.546 1.00 0.00 O ATOM 17 CB ARG A 2 4.890 2.365 1.621 1.00 0.00 C ATOM 18 CG ARG A 2 6.316 2.222 1.114 1.00 0.00 C ATOM 19 CD ARG A 2 6.911 0.875 1.498 1.00 0.00 C ATOM 20 NE ARG A 2 7.022 0.716 2.946 1.00 0.00 N ATOM 21 CZ ARG A 2 7.801 1.471 3.717 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.550 2.425 3.180 1.00 0.00 N ATOM 23 NH2 ARG A 2 7.835 1.268 5.027 1.00 0.00 N ATOM 0 H ARG A 2 2.192 3.747 1.066 1.00 0.00 H new ATOM 0 HA ARG A 2 4.832 4.500 1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.876 2.186 2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.271 1.595 1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.331 2.332 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.931 3.023 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.290 0.076 1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.897 0.773 1.046 1.00 0.00 H new ATOM 0 HE ARG A 2 6.470 -0.017 3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.530 2.582 2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.146 3.001 3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.264 0.533 5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.432 1.847 5.617 1.00 0.00 H new ATOM 37 N ARG A 3 3.710 3.246 -0.989 1.00 0.00 N ATOM 38 CA ARG A 3 3.746 3.462 -2.436 1.00 0.00 C ATOM 39 C ARG A 3 2.833 2.487 -3.176 1.00 0.00 C ATOM 40 O ARG A 3 3.095 2.135 -4.327 1.00 0.00 O ATOM 41 CB ARG A 3 5.176 3.294 -2.948 1.00 0.00 C ATOM 42 CG ARG A 3 5.750 1.919 -2.652 1.00 0.00 C ATOM 43 CD ARG A 3 7.180 1.785 -3.147 1.00 0.00 C ATOM 44 NE ARG A 3 7.730 0.459 -2.873 1.00 0.00 N ATOM 45 CZ ARG A 3 8.946 0.074 -3.246 1.00 0.00 C ATOM 46 NH1 ARG A 3 9.738 0.906 -3.910 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.372 -1.148 -2.956 1.00 0.00 N ATOM 0 H ARG A 3 3.150 2.447 -0.692 1.00 0.00 H new ATOM 0 HA ARG A 3 3.392 4.475 -2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.194 3.466 -4.024 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.812 4.054 -2.493 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.719 1.736 -1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.129 1.157 -3.124 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.212 1.977 -4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.802 2.542 -2.669 1.00 0.00 H new ATOM 0 HE ARG A 3 7.148 -0.208 -2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.414 1.846 -4.137 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.670 0.605 -4.194 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.766 -1.792 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.305 -1.444 -3.242 1.00 0.00 H new ATOM 61 N TRP A 4 1.765 2.056 -2.517 1.00 0.00 N ATOM 62 CA TRP A 4 0.820 1.121 -3.120 1.00 0.00 C ATOM 63 C TRP A 4 -0.382 0.876 -2.223 1.00 0.00 C ATOM 64 O TRP A 4 -1.524 1.065 -2.641 1.00 0.00 O ATOM 65 CB TRP A 4 1.488 -0.217 -3.478 1.00 0.00 C ATOM 66 CG TRP A 4 2.484 -0.735 -2.472 1.00 0.00 C ATOM 67 CD1 TRP A 4 2.926 -0.120 -1.335 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.152 -1.999 -2.523 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.842 -0.911 -0.694 1.00 0.00 N ATOM 70 CE2 TRP A 4 3.996 -2.075 -1.401 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.120 -3.073 -3.415 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.803 -3.181 -1.147 1.00 0.00 C ATOM 73 CZ3 TRP A 4 3.919 -4.172 -3.164 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.751 -4.219 -2.038 1.00 0.00 C ATOM 0 H TRP A 4 1.530 2.338 -1.565 1.00 0.00 H new ATOM 0 HA TRP A 4 0.472 1.588 -4.041 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.709 -0.968 -3.612 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.992 -0.106 -4.438 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.600 0.850 -0.991 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.330 -0.673 0.169 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.482 -3.045 -4.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.446 -3.218 -0.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.902 -5.008 -3.847 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.364 -5.092 -1.869 1.00 0.00 H new ATOM 85 N GLN A 5 -0.131 0.457 -0.993 1.00 0.00 N ATOM 86 CA GLN A 5 -1.208 0.197 -0.059 1.00 0.00 C ATOM 87 C GLN A 5 -1.635 1.461 0.669 1.00 0.00 C ATOM 88 O GLN A 5 -1.721 1.479 1.892 1.00 0.00 O ATOM 89 CB GLN A 5 -0.812 -0.885 0.942 1.00 0.00 C ATOM 90 CG GLN A 5 -0.940 -2.297 0.393 1.00 0.00 C ATOM 91 CD GLN A 5 0.136 -2.657 -0.605 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.320 -2.676 -0.283 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.284 -2.957 -1.825 1.00 0.00 N ATOM 0 H GLN A 5 0.805 0.291 -0.622 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.060 -0.160 -0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.218 -0.718 1.256 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.436 -0.792 1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.907 -3.005 1.222 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.915 -2.407 -0.081 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.280 -2.927 -2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.388 -3.219 -2.546 1.00 0.00 H new ATOM 102 N TRP A 6 -1.925 2.512 -0.087 1.00 0.00 N ATOM 103 CA TRP A 6 -2.376 3.761 0.513 1.00 0.00 C ATOM 104 C TRP A 6 -3.882 3.688 0.727 1.00 0.00 C ATOM 105 O TRP A 6 -4.382 3.926 1.826 1.00 0.00 O ATOM 106 CB TRP A 6 -2.006 4.970 -0.357 1.00 0.00 C ATOM 107 CG TRP A 6 -1.334 4.620 -1.655 1.00 0.00 C ATOM 108 CD1 TRP A 6 -0.010 4.775 -1.958 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.954 4.080 -2.832 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.231 4.359 -3.245 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.944 3.930 -3.802 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.262 3.704 -3.160 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.202 3.424 -5.075 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.515 3.204 -4.424 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.489 3.067 -5.367 1.00 0.00 C ATOM 0 H TRP A 6 -1.857 2.526 -1.105 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.875 3.895 1.472 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.911 5.538 -0.572 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.347 5.625 0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.737 5.167 -1.284 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.139 4.368 -3.710 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.059 3.803 -2.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.413 3.318 -5.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.521 2.914 -4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.719 2.671 -6.345 1.00 0.00 H new ATOM 126 N ARG A 7 -4.584 3.306 -0.330 1.00 0.00 N ATOM 127 CA ARG A 7 -6.027 3.134 -0.290 1.00 0.00 C ATOM 128 C ARG A 7 -6.331 1.642 -0.259 1.00 0.00 C ATOM 129 O ARG A 7 -7.179 1.174 0.501 1.00 0.00 O ATOM 130 CB ARG A 7 -6.679 3.778 -1.515 1.00 0.00 C ATOM 131 CG ARG A 7 -6.501 5.287 -1.598 1.00 0.00 C ATOM 132 CD ARG A 7 -7.418 6.021 -0.629 1.00 0.00 C ATOM 133 NE ARG A 7 -7.014 5.852 0.764 1.00 0.00 N ATOM 134 CZ ARG A 7 -5.886 6.345 1.273 1.00 0.00 C ATOM 135 NH1 ARG A 7 -5.047 7.024 0.503 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.598 6.159 2.554 1.00 0.00 N ATOM 0 H ARG A 7 -4.168 3.107 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.431 3.619 0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.262 3.325 -2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.745 3.549 -1.507 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.464 5.543 -1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.705 5.621 -2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.425 7.083 -0.875 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.438 5.658 -0.754 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.631 5.326 1.383 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.264 7.170 -0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.184 7.400 0.896 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.240 5.638 3.151 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.734 6.537 2.943 1.00 0.00 H new ATOM 150 N MET A 8 -5.600 0.906 -1.093 1.00 0.00 N ATOM 151 CA MET A 8 -5.736 -0.541 -1.187 1.00 0.00 C ATOM 152 C MET A 8 -4.765 -1.234 -0.229 1.00 0.00 C ATOM 153 O MET A 8 -3.900 -1.999 -0.650 1.00 0.00 O ATOM 154 CB MET A 8 -5.484 -1.000 -2.625 1.00 0.00 C ATOM 155 CG MET A 8 -4.142 -0.560 -3.188 1.00 0.00 C ATOM 156 SD MET A 8 -3.868 -1.155 -4.868 1.00 0.00 S ATOM 157 CE MET A 8 -2.220 -0.533 -5.189 1.00 0.00 C ATOM 0 H MET A 8 -4.898 1.298 -1.721 1.00 0.00 H new ATOM 0 HA MET A 8 -6.752 -0.815 -0.904 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.544 -2.088 -2.664 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.279 -0.614 -3.263 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.087 0.529 -3.178 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.344 -0.925 -2.542 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.034 -0.533 -6.263 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.134 0.484 -4.806 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.488 -1.171 -4.694 1.00 0.00 H new ATOM 167 N LYS A 9 -4.911 -0.934 1.059 1.00 0.00 N ATOM 168 CA LYS A 9 -4.054 -1.495 2.105 1.00 0.00 C ATOM 169 C LYS A 9 -4.279 -2.995 2.300 1.00 0.00 C ATOM 170 O LYS A 9 -4.679 -3.433 3.379 1.00 0.00 O ATOM 171 CB LYS A 9 -4.303 -0.763 3.425 1.00 0.00 C ATOM 172 CG LYS A 9 -3.912 0.704 3.390 1.00 0.00 C ATOM 173 CD LYS A 9 -4.464 1.465 4.585 1.00 0.00 C ATOM 174 CE LYS A 9 -3.918 0.923 5.898 1.00 0.00 C ATOM 175 NZ LYS A 9 -2.433 1.020 5.964 1.00 0.00 N ATOM 0 H LYS A 9 -5.626 -0.296 1.409 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.021 -1.357 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.359 -0.843 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.744 -1.260 4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.826 0.790 3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.281 1.156 2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.210 2.521 4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.552 1.398 4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.355 1.476 6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.219 -0.118 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.116 0.835 6.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.010 0.319 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.134 1.974 5.678 1.00 0.00 H new ATOM 189 N LYS A 10 -4.004 -3.780 1.265 1.00 0.00 N ATOM 190 CA LYS A 10 -4.162 -5.224 1.347 1.00 0.00 C ATOM 191 C LYS A 10 -2.893 -5.860 1.906 1.00 0.00 C ATOM 192 O LYS A 10 -2.950 -6.720 2.787 1.00 0.00 O ATOM 193 CB LYS A 10 -4.492 -5.812 -0.026 1.00 0.00 C ATOM 194 CG LYS A 10 -3.415 -5.570 -1.070 1.00 0.00 C ATOM 195 CD LYS A 10 -3.746 -6.258 -2.383 1.00 0.00 C ATOM 196 CE LYS A 10 -2.618 -6.102 -3.386 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.384 -4.676 -3.744 1.00 0.00 N ATOM 0 H LYS A 10 -3.672 -3.441 0.362 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.991 -5.443 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.651 -6.885 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.430 -5.384 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.304 -4.499 -1.238 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.458 -5.935 -0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.933 -7.317 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.663 -5.838 -2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.703 -6.527 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.853 -6.668 -4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.558 -4.540 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.030 -4.071 -3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.400 -4.420 -3.524 1.00 0.00 H new ATOM 211 N LEU A 11 -1.749 -5.424 1.388 1.00 0.00 N ATOM 212 CA LEU A 11 -0.456 -5.933 1.827 1.00 0.00 C ATOM 213 C LEU A 11 0.094 -5.088 2.972 1.00 0.00 C ATOM 214 O LEU A 11 1.071 -5.459 3.624 1.00 0.00 O ATOM 215 CB LEU A 11 0.534 -5.947 0.659 1.00 0.00 C ATOM 216 CG LEU A 11 1.908 -6.539 0.977 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.782 -7.996 1.396 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.835 -6.407 -0.223 1.00 0.00 C ATOM 0 H LEU A 11 -1.693 -4.714 0.658 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.593 -6.953 2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.094 -6.512 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.669 -4.925 0.306 1.00 0.00 H new ATOM 0 HG LEU A 11 2.337 -5.981 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.771 -8.398 1.618 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.154 -8.066 2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.330 -8.570 0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.808 -6.833 0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.408 -6.939 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.953 -5.354 -0.477 1.00 0.00 H new ATOM 230 N GLY A 12 -0.538 -3.942 3.201 1.00 0.00 N ATOM 231 CA GLY A 12 -0.101 -3.044 4.255 1.00 0.00 C ATOM 232 C GLY A 12 1.187 -2.333 3.891 1.00 0.00 C ATOM 233 O GLY A 12 2.017 -2.046 4.755 1.00 0.00 O ATOM 0 H GLY A 12 -1.348 -3.618 2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.880 -2.307 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.043 -3.608 5.176 1.00 0.00 H new ATOM 237 N CYS A 13 1.338 -2.054 2.600 1.00 0.00 N ATOM 238 CA CYS A 13 2.511 -1.374 2.062 1.00 0.00 C ATOM 239 C CYS A 13 3.795 -1.939 2.653 1.00 0.00 C ATOM 240 O CYS A 13 4.870 -1.368 2.375 1.00 0.00 O ATOM 241 CB CYS A 13 2.422 0.133 2.302 1.00 0.00 C ATOM 242 SG CYS A 13 2.879 0.672 3.981 1.00 0.00 S ATOM 0 H CYS A 13 0.644 -2.295 1.892 1.00 0.00 H new ATOM 0 HA CYS A 13 2.533 -1.549 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.069 0.639 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.402 0.459 2.097 1.00 0.00 H new HETATM 246 N NH2 A 14 4.186 -3.150 2.276 1.00 0.00 N TER 249 NH2 A 14