USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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 Single : A 1 CYS N :NH3+ -169:sc= -0.798 (180deg=-1.07) USER MOD Single : A 5 GLN : amide:sc= -5.12! C(o=-5.1!,f=-11!) USER MOD Single : A 8 MET CE :methyl -137:sc= -0.393 (180deg=-1.09) USER MOD Single : A 9 LYS NZ :NH3+ 129:sc= 1.09 (180deg=-2.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.161 4.679 3.016 1.00 0.00 N ATOM 2 CA CYS A 1 0.922 3.773 3.915 1.00 0.00 C ATOM 3 C CYS A 1 2.419 3.862 3.635 1.00 0.00 C ATOM 4 O CYS A 1 3.234 3.878 4.558 1.00 0.00 O ATOM 5 CB CYS A 1 0.419 2.343 3.702 1.00 0.00 C ATOM 6 SG CYS A 1 1.055 1.127 4.902 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.824 4.745 3.343 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.594 5.625 3.029 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.180 4.303 2.047 1.00 0.00 H new ATOM 0 HA CYS A 1 0.765 4.070 4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.670 2.344 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.695 2.021 2.698 1.00 0.00 H new ATOM 13 N ARG A 2 2.776 3.931 2.352 1.00 0.00 N ATOM 14 CA ARG A 2 4.176 4.032 1.952 1.00 0.00 C ATOM 15 C ARG A 2 4.307 4.458 0.491 1.00 0.00 C ATOM 16 O ARG A 2 4.865 5.516 0.198 1.00 0.00 O ATOM 17 CB ARG A 2 4.894 2.698 2.168 1.00 0.00 C ATOM 18 CG ARG A 2 6.362 2.727 1.768 1.00 0.00 C ATOM 19 CD ARG A 2 7.019 1.369 1.952 1.00 0.00 C ATOM 20 NE ARG A 2 8.425 1.386 1.555 1.00 0.00 N ATOM 21 CZ ARG A 2 9.221 0.322 1.607 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.755 -0.842 2.036 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.489 0.423 1.228 1.00 0.00 N ATOM 0 H ARG A 2 2.115 3.919 1.575 1.00 0.00 H new ATOM 0 HA ARG A 2 4.642 4.795 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.817 2.419 3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.385 1.923 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.450 3.036 0.726 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.888 3.471 2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.940 1.066 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.484 0.624 1.363 1.00 0.00 H new ATOM 0 HE ARG A 2 8.819 2.265 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.781 -0.925 2.328 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.370 -1.655 2.074 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.853 1.317 0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.100 -0.393 1.268 1.00 0.00 H new ATOM 37 N ARG A 3 3.791 3.634 -0.425 1.00 0.00 N ATOM 38 CA ARG A 3 3.864 3.946 -1.852 1.00 0.00 C ATOM 39 C ARG A 3 3.111 2.918 -2.695 1.00 0.00 C ATOM 40 O ARG A 3 3.460 2.672 -3.849 1.00 0.00 O ATOM 41 CB ARG A 3 5.333 4.028 -2.292 1.00 0.00 C ATOM 42 CG ARG A 3 6.169 2.808 -1.914 1.00 0.00 C ATOM 43 CD ARG A 3 5.965 1.654 -2.882 1.00 0.00 C ATOM 44 NE ARG A 3 6.747 0.477 -2.511 1.00 0.00 N ATOM 45 CZ ARG A 3 6.809 -0.628 -3.249 1.00 0.00 C ATOM 46 NH1 ARG A 3 6.142 -0.702 -4.393 1.00 0.00 N ATOM 47 NH2 ARG A 3 7.540 -1.657 -2.845 1.00 0.00 N ATOM 0 H ARG A 3 3.323 2.755 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 3 3.384 4.912 -2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.370 4.159 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.784 4.915 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.224 3.083 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.906 2.486 -0.906 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.908 1.391 -2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.244 1.971 -3.887 1.00 0.00 H new ATOM 0 HE ARG A 3 7.274 0.504 -1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.580 0.089 -4.708 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.191 -1.550 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.056 -1.602 -1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.586 -2.504 -3.412 1.00 0.00 H new ATOM 61 N TRP A 4 2.072 2.327 -2.114 1.00 0.00 N ATOM 62 CA TRP A 4 1.268 1.328 -2.813 1.00 0.00 C ATOM 63 C TRP A 4 0.029 0.948 -2.018 1.00 0.00 C ATOM 64 O TRP A 4 -1.082 0.956 -2.550 1.00 0.00 O ATOM 65 CB TRP A 4 2.089 0.071 -3.148 1.00 0.00 C ATOM 66 CG TRP A 4 3.048 -0.382 -2.078 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.400 0.277 -0.933 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.775 -1.616 -2.061 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.315 -0.456 -0.226 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.558 -1.626 -0.892 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.841 -2.709 -2.925 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.398 -2.687 -0.568 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.673 -3.765 -2.603 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.443 -3.746 -1.433 1.00 0.00 C ATOM 0 H TRP A 4 1.766 2.522 -1.161 1.00 0.00 H new ATOM 0 HA TRP A 4 0.946 1.785 -3.749 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.399 -0.745 -3.363 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.654 0.260 -4.061 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.012 1.238 -0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.746 -0.175 0.655 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.252 -2.730 -3.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.993 -2.675 0.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.730 -4.618 -3.264 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.086 -4.585 -1.209 1.00 0.00 H new ATOM 85 N GLN A 5 0.211 0.615 -0.749 1.00 0.00 N ATOM 86 CA GLN A 5 -0.911 0.236 0.094 1.00 0.00 C ATOM 87 C GLN A 5 -1.481 1.429 0.853 1.00 0.00 C ATOM 88 O GLN A 5 -1.801 1.323 2.037 1.00 0.00 O ATOM 89 CB GLN A 5 -0.503 -0.862 1.072 1.00 0.00 C ATOM 90 CG GLN A 5 -0.539 -2.256 0.467 1.00 0.00 C ATOM 91 CD GLN A 5 0.534 -2.502 -0.562 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.724 -2.468 -0.258 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.109 -2.760 -1.792 1.00 0.00 N ATOM 0 H GLN A 5 1.118 0.600 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.693 -0.145 -0.563 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.504 -0.658 1.436 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.166 -0.832 1.937 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.438 -2.991 1.266 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.514 -2.417 0.007 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.891 -2.777 -1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.782 -2.942 -2.537 1.00 0.00 H new ATOM 102 N TRP A 6 -1.638 2.555 0.164 1.00 0.00 N ATOM 103 CA TRP A 6 -2.206 3.744 0.789 1.00 0.00 C ATOM 104 C TRP A 6 -3.712 3.572 0.895 1.00 0.00 C ATOM 105 O TRP A 6 -4.308 3.787 1.950 1.00 0.00 O ATOM 106 CB TRP A 6 -1.864 5.019 0.003 1.00 0.00 C ATOM 107 CG TRP A 6 -1.082 4.784 -1.257 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.226 5.104 -1.477 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.564 4.204 -2.477 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.591 4.753 -2.754 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.490 4.198 -3.388 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.795 3.684 -2.885 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.613 3.696 -4.681 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -2.915 3.186 -4.169 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.830 3.195 -5.054 1.00 0.00 C ATOM 0 H TRP A 6 -1.383 2.669 -0.817 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.773 3.857 1.783 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.791 5.534 -0.251 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.295 5.687 0.649 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.880 5.566 -0.752 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.516 4.884 -3.164 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.638 3.671 -2.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.223 3.702 -5.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.862 2.783 -4.495 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.956 2.799 -6.051 1.00 0.00 H new ATOM 126 N ARG A 7 -4.304 3.137 -0.207 1.00 0.00 N ATOM 127 CA ARG A 7 -5.730 2.869 -0.278 1.00 0.00 C ATOM 128 C ARG A 7 -5.936 1.362 -0.266 1.00 0.00 C ATOM 129 O ARG A 7 -6.766 0.831 0.474 1.00 0.00 O ATOM 130 CB ARG A 7 -6.318 3.469 -1.555 1.00 0.00 C ATOM 131 CG ARG A 7 -6.256 4.989 -1.618 1.00 0.00 C ATOM 132 CD ARG A 7 -7.281 5.638 -0.696 1.00 0.00 C ATOM 133 NE ARG A 7 -6.919 5.524 0.715 1.00 0.00 N ATOM 134 CZ ARG A 7 -5.881 6.148 1.266 1.00 0.00 C ATOM 135 NH1 ARG A 7 -5.097 6.924 0.527 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.629 6.000 2.559 1.00 0.00 N ATOM 0 H ARG A 7 -3.806 2.960 -1.079 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.235 3.322 0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.786 3.059 -2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.358 3.155 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.256 5.323 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.430 5.317 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.384 6.691 -0.957 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.254 5.174 -0.856 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.496 4.932 1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.289 7.044 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.302 7.400 0.954 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.231 5.408 3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.833 6.478 2.982 1.00 0.00 H new ATOM 150 N MET A 8 -5.137 0.685 -1.085 1.00 0.00 N ATOM 151 CA MET A 8 -5.163 -0.767 -1.190 1.00 0.00 C ATOM 152 C MET A 8 -4.301 -1.384 -0.096 1.00 0.00 C ATOM 153 O MET A 8 -3.296 -2.025 -0.385 1.00 0.00 O ATOM 154 CB MET A 8 -4.643 -1.204 -2.561 1.00 0.00 C ATOM 155 CG MET A 8 -5.553 -0.815 -3.713 1.00 0.00 C ATOM 156 SD MET A 8 -4.879 -1.285 -5.318 1.00 0.00 S ATOM 157 CE MET A 8 -3.359 -0.338 -5.340 1.00 0.00 C ATOM 0 H MET A 8 -4.452 1.131 -1.695 1.00 0.00 H new ATOM 0 HA MET A 8 -6.191 -1.108 -1.072 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.659 -0.765 -2.723 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.513 -2.286 -2.562 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.526 -1.288 -3.579 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.717 0.262 -3.693 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.226 0.114 -6.323 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.408 0.446 -4.584 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.517 -0.996 -5.126 1.00 0.00 H new ATOM 167 N LYS A 9 -4.683 -1.153 1.156 1.00 0.00 N ATOM 168 CA LYS A 9 -3.935 -1.655 2.308 1.00 0.00 C ATOM 169 C LYS A 9 -4.056 -3.170 2.463 1.00 0.00 C ATOM 170 O LYS A 9 -4.332 -3.666 3.557 1.00 0.00 O ATOM 171 CB LYS A 9 -4.418 -0.968 3.585 1.00 0.00 C ATOM 172 CG LYS A 9 -4.493 0.547 3.478 1.00 0.00 C ATOM 173 CD LYS A 9 -4.879 1.175 4.807 1.00 0.00 C ATOM 174 CE LYS A 9 -5.071 2.677 4.683 1.00 0.00 C ATOM 175 NZ LYS A 9 -6.181 3.020 3.752 1.00 0.00 N ATOM 0 H LYS A 9 -5.515 -0.616 1.402 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.884 -1.424 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.404 -1.354 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.749 -1.232 4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.529 0.939 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.222 0.824 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.800 0.719 5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.106 0.967 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.279 3.099 5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.146 3.133 4.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.831 3.685 4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.791 3.460 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.697 2.155 3.494 1.00 0.00 H new ATOM 189 N LYS A 10 -3.835 -3.905 1.380 1.00 0.00 N ATOM 190 CA LYS A 10 -3.907 -5.356 1.424 1.00 0.00 C ATOM 191 C LYS A 10 -2.581 -5.937 1.908 1.00 0.00 C ATOM 192 O LYS A 10 -2.551 -6.802 2.784 1.00 0.00 O ATOM 193 CB LYS A 10 -4.264 -5.919 0.046 1.00 0.00 C ATOM 194 CG LYS A 10 -3.253 -5.576 -1.034 1.00 0.00 C ATOM 195 CD LYS A 10 -3.648 -6.164 -2.376 1.00 0.00 C ATOM 196 CE LYS A 10 -2.573 -5.921 -3.420 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.909 -6.553 -4.726 1.00 0.00 N ATOM 0 H LYS A 10 -3.605 -3.519 0.464 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.691 -5.642 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.352 -7.003 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.242 -5.539 -0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.167 -4.493 -1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.271 -5.952 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.820 -7.235 -2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.587 -5.721 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.440 -4.848 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.623 -6.316 -3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.149 -6.363 -5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.011 -7.580 -4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.802 -6.158 -5.083 1.00 0.00 H new ATOM 211 N LEU A 11 -1.487 -5.444 1.333 1.00 0.00 N ATOM 212 CA LEU A 11 -0.152 -5.899 1.702 1.00 0.00 C ATOM 213 C LEU A 11 0.369 -5.113 2.899 1.00 0.00 C ATOM 214 O LEU A 11 1.316 -5.529 3.571 1.00 0.00 O ATOM 215 CB LEU A 11 0.807 -5.761 0.517 1.00 0.00 C ATOM 216 CG LEU A 11 2.202 -6.352 0.736 1.00 0.00 C ATOM 217 CD1 LEU A 11 2.115 -7.848 1.002 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.090 -6.075 -0.466 1.00 0.00 C ATOM 0 H LEU A 11 -1.501 -4.727 0.608 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.212 -6.951 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.358 -6.243 -0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.912 -4.703 0.276 1.00 0.00 H new ATOM 0 HG LEU A 11 2.644 -5.875 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.117 -8.249 1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.513 -8.025 1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.652 -8.343 0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.078 -6.502 -0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.650 -6.526 -1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.180 -4.999 -0.612 1.00 0.00 H new ATOM 230 N GLY A 12 -0.259 -3.973 3.153 1.00 0.00 N ATOM 231 CA GLY A 12 0.138 -3.122 4.262 1.00 0.00 C ATOM 232 C GLY A 12 1.424 -2.367 3.982 1.00 0.00 C ATOM 233 O GLY A 12 2.194 -2.071 4.897 1.00 0.00 O ATOM 0 H GLY A 12 -1.044 -3.618 2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.660 -2.410 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.266 -3.732 5.156 1.00 0.00 H new ATOM 237 N CYS A 13 1.638 -2.052 2.708 1.00 0.00 N ATOM 238 CA CYS A 13 2.814 -1.319 2.257 1.00 0.00 C ATOM 239 C CYS A 13 4.078 -1.840 2.924 1.00 0.00 C ATOM 240 O CYS A 13 5.142 -1.210 2.745 1.00 0.00 O ATOM 241 CB CYS A 13 2.645 0.181 2.508 1.00 0.00 C ATOM 242 SG CYS A 13 2.920 0.705 4.230 1.00 0.00 S ATOM 0 H CYS A 13 0.996 -2.300 1.956 1.00 0.00 H new ATOM 0 HA CYS A 13 2.916 -1.478 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.337 0.723 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.638 0.473 2.211 1.00 0.00 H new HETATM 246 N NH2 A 14 4.522 -3.043 2.588 1.00 0.00 N TER 249 NH2 A 14