USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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+ -170:sc= -0.237 (180deg=-0.49) USER MOD Single : A 5 GLN : amide:sc= -3.84! C(o=-3.8!,f=-11!) USER MOD Single : A 8 MET CE :methyl -135:sc= -0.888 (180deg=-2.76!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.343 4.728 3.006 1.00 0.00 N ATOM 2 CA CYS A 1 1.036 3.784 3.921 1.00 0.00 C ATOM 3 C CYS A 1 2.537 3.767 3.645 1.00 0.00 C ATOM 4 O CYS A 1 3.347 3.734 4.572 1.00 0.00 O ATOM 5 CB CYS A 1 0.437 2.391 3.724 1.00 0.00 C ATOM 6 SG CYS A 1 0.980 1.151 4.947 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.641 4.853 3.317 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.830 5.647 3.021 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.354 4.346 2.039 1.00 0.00 H new ATOM 0 HA CYS A 1 0.896 4.104 4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.650 2.468 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.696 2.036 2.727 1.00 0.00 H new ATOM 13 N ARG A 2 2.902 3.797 2.364 1.00 0.00 N ATOM 14 CA ARG A 2 4.309 3.796 1.974 1.00 0.00 C ATOM 15 C ARG A 2 4.477 4.213 0.516 1.00 0.00 C ATOM 16 O ARG A 2 5.099 5.237 0.229 1.00 0.00 O ATOM 17 CB ARG A 2 4.923 2.413 2.196 1.00 0.00 C ATOM 18 CG ARG A 2 6.432 2.385 2.025 1.00 0.00 C ATOM 19 CD ARG A 2 6.998 0.999 2.293 1.00 0.00 C ATOM 20 NE ARG A 2 8.457 0.971 2.198 1.00 0.00 N ATOM 21 CZ ARG A 2 9.133 1.196 1.074 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.485 1.438 -0.057 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.457 1.173 1.079 1.00 0.00 N ATOM 0 H ARG A 2 2.246 3.822 1.583 1.00 0.00 H new ATOM 0 HA ARG A 2 4.829 4.521 2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.673 2.070 3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.473 1.708 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.690 2.695 1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.890 3.104 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.694 0.670 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.575 0.291 1.580 1.00 0.00 H new ATOM 0 HE ARG A 2 8.989 0.767 3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.465 1.452 -0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.006 1.610 -0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.960 0.983 1.945 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.973 1.346 0.216 1.00 0.00 H new ATOM 37 N ARG A 3 3.919 3.426 -0.405 1.00 0.00 N ATOM 38 CA ARG A 3 4.016 3.739 -1.830 1.00 0.00 C ATOM 39 C ARG A 3 3.202 2.766 -2.680 1.00 0.00 C ATOM 40 O ARG A 3 3.546 2.494 -3.831 1.00 0.00 O ATOM 41 CB ARG A 3 5.487 3.737 -2.267 1.00 0.00 C ATOM 42 CG ARG A 3 6.261 2.489 -1.866 1.00 0.00 C ATOM 43 CD ARG A 3 5.963 1.309 -2.778 1.00 0.00 C ATOM 44 NE ARG A 3 6.701 0.111 -2.385 1.00 0.00 N ATOM 45 CZ ARG A 3 6.703 -1.017 -3.089 1.00 0.00 C ATOM 46 NH1 ARG A 3 6.009 -1.101 -4.216 1.00 0.00 N ATOM 47 NH2 ARG A 3 7.399 -2.063 -2.666 1.00 0.00 N ATOM 0 H ARG A 3 3.400 2.574 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 3 3.597 4.733 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.531 3.845 -3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.981 4.609 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.329 2.703 -1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.012 2.224 -0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.894 1.098 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.218 1.571 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 3 7.245 0.142 -1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.472 -0.299 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.013 -1.968 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.934 -2.003 -1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.400 -2.928 -3.207 1.00 0.00 H new ATOM 61 N TRP A 4 2.113 2.259 -2.113 1.00 0.00 N ATOM 62 CA TRP A 4 1.239 1.328 -2.821 1.00 0.00 C ATOM 63 C TRP A 4 -0.023 1.028 -2.026 1.00 0.00 C ATOM 64 O TRP A 4 -1.132 1.196 -2.531 1.00 0.00 O ATOM 65 CB TRP A 4 1.966 0.019 -3.180 1.00 0.00 C ATOM 66 CG TRP A 4 2.880 -0.529 -2.118 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.243 0.057 -0.938 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.544 -1.798 -2.148 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.104 -0.756 -0.250 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.301 -1.906 -0.968 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.573 -2.851 -3.065 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.079 -3.024 -0.680 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.344 -3.963 -2.778 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.089 -4.041 -1.595 1.00 0.00 C ATOM 0 H TRP A 4 1.813 2.477 -1.163 1.00 0.00 H new ATOM 0 HA TRP A 4 0.950 1.819 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.218 -0.738 -3.416 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.549 0.185 -4.086 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.900 1.023 -0.597 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.530 -0.540 0.651 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.004 -2.798 -3.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.654 -3.086 0.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.372 -4.785 -3.478 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.683 -4.922 -1.401 1.00 0.00 H new ATOM 85 N GLN A 5 0.140 0.589 -0.786 1.00 0.00 N ATOM 86 CA GLN A 5 -1.004 0.278 0.056 1.00 0.00 C ATOM 87 C GLN A 5 -1.495 1.505 0.814 1.00 0.00 C ATOM 88 O GLN A 5 -1.745 1.441 2.017 1.00 0.00 O ATOM 89 CB GLN A 5 -0.673 -0.847 1.034 1.00 0.00 C ATOM 90 CG GLN A 5 -0.752 -2.236 0.419 1.00 0.00 C ATOM 91 CD GLN A 5 0.390 -2.551 -0.519 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.551 -2.560 -0.122 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.056 -2.824 -1.773 1.00 0.00 N ATOM 0 H GLN A 5 1.047 0.441 -0.344 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.806 -0.055 -0.602 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.331 -0.690 1.428 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.359 -0.794 1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.769 -2.977 1.218 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.693 -2.331 -0.123 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.924 -2.804 -2.056 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.779 -3.054 -2.455 1.00 0.00 H new ATOM 102 N TRP A 6 -1.661 2.617 0.105 1.00 0.00 N ATOM 103 CA TRP A 6 -2.156 3.840 0.727 1.00 0.00 C ATOM 104 C TRP A 6 -3.670 3.769 0.831 1.00 0.00 C ATOM 105 O TRP A 6 -4.257 4.076 1.869 1.00 0.00 O ATOM 106 CB TRP A 6 -1.725 5.093 -0.052 1.00 0.00 C ATOM 107 CG TRP A 6 -1.002 4.813 -1.338 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.319 5.037 -1.596 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.561 4.284 -2.547 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.621 4.669 -2.884 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.517 4.204 -3.489 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.839 3.864 -2.924 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.714 3.725 -4.782 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.034 3.389 -4.207 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.977 3.323 -5.123 1.00 0.00 C ATOM 0 H TRP A 6 -1.462 2.697 -0.892 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.722 3.921 1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.610 5.691 -0.271 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.082 5.698 0.587 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.026 5.445 -0.889 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.541 4.732 -3.319 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.661 3.910 -2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.100 3.673 -5.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.019 3.063 -4.508 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.162 2.947 -6.119 1.00 0.00 H new ATOM 126 N ARG A 7 -4.285 3.318 -0.253 1.00 0.00 N ATOM 127 CA ARG A 7 -5.726 3.143 -0.321 1.00 0.00 C ATOM 128 C ARG A 7 -6.022 1.655 -0.408 1.00 0.00 C ATOM 129 O ARG A 7 -6.868 1.124 0.312 1.00 0.00 O ATOM 130 CB ARG A 7 -6.295 3.868 -1.543 1.00 0.00 C ATOM 131 CG ARG A 7 -6.024 5.366 -1.564 1.00 0.00 C ATOM 132 CD ARG A 7 -6.788 6.101 -0.470 1.00 0.00 C ATOM 133 NE ARG A 7 -6.231 5.853 0.857 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.779 6.301 1.983 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.901 7.007 1.944 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.204 6.041 3.150 1.00 0.00 N ATOM 0 H ARG A 7 -3.796 3.063 -1.111 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.193 3.566 0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.875 3.422 -2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.372 3.705 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.955 5.543 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.304 5.771 -2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.771 7.172 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.832 5.790 -0.487 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.373 5.305 0.924 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.346 7.208 1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.319 7.349 2.809 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.342 5.497 3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.624 6.385 4.013 1.00 0.00 H new ATOM 150 N MET A 8 -5.279 0.989 -1.287 1.00 0.00 N ATOM 151 CA MET A 8 -5.399 -0.448 -1.483 1.00 0.00 C ATOM 152 C MET A 8 -4.511 -1.186 -0.484 1.00 0.00 C ATOM 153 O MET A 8 -3.585 -1.897 -0.868 1.00 0.00 O ATOM 154 CB MET A 8 -5.011 -0.818 -2.917 1.00 0.00 C ATOM 155 CG MET A 8 -3.684 -0.230 -3.366 1.00 0.00 C ATOM 156 SD MET A 8 -3.261 -0.683 -5.060 1.00 0.00 S ATOM 157 CE MET A 8 -3.184 -2.468 -4.925 1.00 0.00 C ATOM 0 H MET A 8 -4.578 1.432 -1.882 1.00 0.00 H new ATOM 0 HA MET A 8 -6.435 -0.744 -1.316 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.964 -1.904 -3.002 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.795 -0.479 -3.594 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.726 0.856 -3.284 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.895 -0.570 -2.695 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.295 -2.834 -5.438 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.139 -2.752 -3.874 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.072 -2.906 -5.381 1.00 0.00 H new ATOM 167 N LYS A 9 -4.791 -0.976 0.801 1.00 0.00 N ATOM 168 CA LYS A 9 -4.024 -1.581 1.890 1.00 0.00 C ATOM 169 C LYS A 9 -4.215 -3.096 1.958 1.00 0.00 C ATOM 170 O LYS A 9 -4.711 -3.621 2.956 1.00 0.00 O ATOM 171 CB LYS A 9 -4.433 -0.952 3.223 1.00 0.00 C ATOM 172 CG LYS A 9 -4.400 0.568 3.219 1.00 0.00 C ATOM 173 CD LYS A 9 -4.822 1.137 4.564 1.00 0.00 C ATOM 174 CE LYS A 9 -4.812 2.657 4.555 1.00 0.00 C ATOM 175 NZ LYS A 9 -5.262 3.221 5.858 1.00 0.00 N ATOM 0 H LYS A 9 -5.557 -0.381 1.117 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.969 -1.390 1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.440 -1.284 3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.769 -1.319 4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.394 0.911 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.061 0.945 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.821 0.780 4.813 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.150 0.772 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.806 3.013 4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.461 3.020 3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.241 4.260 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.232 2.902 6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.628 2.895 6.615 1.00 0.00 H new ATOM 189 N LYS A 10 -3.810 -3.797 0.906 1.00 0.00 N ATOM 190 CA LYS A 10 -3.930 -5.247 0.869 1.00 0.00 C ATOM 191 C LYS A 10 -2.716 -5.901 1.523 1.00 0.00 C ATOM 192 O LYS A 10 -2.850 -6.825 2.324 1.00 0.00 O ATOM 193 CB LYS A 10 -4.084 -5.739 -0.571 1.00 0.00 C ATOM 194 CG LYS A 10 -2.919 -5.362 -1.469 1.00 0.00 C ATOM 195 CD LYS A 10 -3.100 -5.906 -2.874 1.00 0.00 C ATOM 196 CE LYS A 10 -1.931 -5.522 -3.760 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.107 -6.007 -5.157 1.00 0.00 N ATOM 0 H LYS A 10 -3.397 -3.385 0.070 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.822 -5.529 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.192 -6.824 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.003 -5.329 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.824 -4.277 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.992 -5.748 -1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.193 -6.991 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.026 -5.521 -3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.820 -4.438 -3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.011 -5.935 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.286 -5.723 -5.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.187 -7.044 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.971 -5.593 -5.562 1.00 0.00 H new ATOM 211 N LEU A 11 -1.530 -5.410 1.170 1.00 0.00 N ATOM 212 CA LEU A 11 -0.283 -5.936 1.714 1.00 0.00 C ATOM 213 C LEU A 11 0.180 -5.104 2.907 1.00 0.00 C ATOM 214 O LEU A 11 1.136 -5.459 3.596 1.00 0.00 O ATOM 215 CB LEU A 11 0.798 -5.954 0.629 1.00 0.00 C ATOM 216 CG LEU A 11 2.125 -6.601 1.037 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.918 -8.065 1.400 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.147 -6.466 -0.080 1.00 0.00 C ATOM 0 H LEU A 11 -1.408 -4.645 0.506 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.459 -6.956 2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.408 -6.482 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.994 -4.928 0.317 1.00 0.00 H new ATOM 0 HG LEU A 11 2.505 -6.082 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.872 -8.507 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.219 -8.138 2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.515 -8.600 0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.084 -6.931 0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.773 -6.960 -0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.318 -5.410 -0.291 1.00 0.00 H new ATOM 230 N GLY A 12 -0.505 -3.988 3.138 1.00 0.00 N ATOM 231 CA GLY A 12 -0.153 -3.109 4.238 1.00 0.00 C ATOM 232 C GLY A 12 1.160 -2.391 3.997 1.00 0.00 C ATOM 233 O GLY A 12 1.905 -2.106 4.935 1.00 0.00 O ATOM 0 H GLY A 12 -1.300 -3.676 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.946 -2.375 4.383 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.084 -3.690 5.158 1.00 0.00 H new ATOM 237 N CYS A 13 1.425 -2.099 2.728 1.00 0.00 N ATOM 238 CA CYS A 13 2.638 -1.407 2.308 1.00 0.00 C ATOM 239 C CYS A 13 3.866 -1.980 2.999 1.00 0.00 C ATOM 240 O CYS A 13 4.967 -1.880 2.419 1.00 0.00 O ATOM 241 CB CYS A 13 2.520 0.094 2.569 1.00 0.00 C ATOM 242 SG CYS A 13 2.816 0.597 4.294 1.00 0.00 S ATOM 0 H CYS A 13 0.800 -2.337 1.958 1.00 0.00 H new ATOM 0 HA CYS A 13 2.757 -1.561 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.229 0.617 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.523 0.422 2.276 1.00 0.00 H new HETATM 246 N NH2 A 14 4.251 -3.209 2.682 1.00 0.00 N TER 249 NH2 A 14