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+ -172:sc= 0 (180deg=-0.0597) USER MOD Single : A 5 GLN : amide:sc= -3.18! C(o=-3.2!,f=-9.2!) USER MOD Single : A 8 MET CE :methyl -151:sc= -0.137 (180deg=-1.14) 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 0.706 4.923 2.656 1.00 0.00 N ATOM 2 CA CYS A 1 1.438 3.981 3.543 1.00 0.00 C ATOM 3 C CYS A 1 2.903 3.876 3.130 1.00 0.00 C ATOM 4 O CYS A 1 3.796 3.849 3.978 1.00 0.00 O ATOM 5 CB CYS A 1 0.758 2.613 3.460 1.00 0.00 C ATOM 6 SG CYS A 1 1.327 1.404 4.700 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.249 5.084 3.034 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.218 5.827 2.612 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.637 4.518 1.701 1.00 0.00 H new ATOM 0 HA CYS A 1 1.412 4.348 4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.318 2.750 3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.925 2.199 2.466 1.00 0.00 H new ATOM 13 N ARG A 2 3.145 3.828 1.820 1.00 0.00 N ATOM 14 CA ARG A 2 4.506 3.740 1.299 1.00 0.00 C ATOM 15 C ARG A 2 4.556 4.118 -0.181 1.00 0.00 C ATOM 16 O ARG A 2 5.145 5.137 -0.543 1.00 0.00 O ATOM 17 CB ARG A 2 5.063 2.330 1.499 1.00 0.00 C ATOM 18 CG ARG A 2 6.505 2.172 1.044 1.00 0.00 C ATOM 19 CD ARG A 2 7.027 0.771 1.323 1.00 0.00 C ATOM 20 NE ARG A 2 6.981 0.442 2.746 1.00 0.00 N ATOM 21 CZ ARG A 2 7.671 1.091 3.681 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.473 2.092 3.346 1.00 0.00 N ATOM 23 NH2 ARG A 2 7.562 0.733 4.953 1.00 0.00 N ATOM 0 H ARG A 2 2.419 3.849 1.104 1.00 0.00 H new ATOM 0 HA ARG A 2 5.123 4.448 1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.994 2.068 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.439 1.622 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.576 2.382 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.131 2.903 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.435 0.046 0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.053 0.689 0.965 1.00 0.00 H new ATOM 0 HE ARG A 2 6.384 -0.331 3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.563 2.368 2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.000 2.586 4.066 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.950 -0.040 5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.091 1.230 5.670 1.00 0.00 H new ATOM 37 N ARG A 3 3.932 3.303 -1.031 1.00 0.00 N ATOM 38 CA ARG A 3 3.913 3.575 -2.467 1.00 0.00 C ATOM 39 C ARG A 3 3.041 2.574 -3.223 1.00 0.00 C ATOM 40 O ARG A 3 3.322 2.233 -4.372 1.00 0.00 O ATOM 41 CB ARG A 3 5.343 3.575 -3.021 1.00 0.00 C ATOM 42 CG ARG A 3 6.189 2.382 -2.591 1.00 0.00 C ATOM 43 CD ARG A 3 5.783 1.100 -3.303 1.00 0.00 C ATOM 44 NE ARG A 3 6.631 -0.031 -2.930 1.00 0.00 N ATOM 45 CZ ARG A 3 7.940 -0.087 -3.169 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.554 0.920 -3.778 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.636 -1.152 -2.797 1.00 0.00 N ATOM 0 H ARG A 3 3.437 2.456 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 3 3.474 4.561 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.297 3.598 -4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.842 4.491 -2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.239 2.592 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.095 2.242 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.745 0.868 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.837 1.252 -4.381 1.00 0.00 H new ATOM 0 HE ARG A 3 6.195 -0.824 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.023 1.742 -4.065 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.557 0.872 -3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.169 -1.928 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.639 -1.195 -2.980 1.00 0.00 H new ATOM 61 N TRP A 4 1.974 2.119 -2.572 1.00 0.00 N ATOM 62 CA TRP A 4 1.048 1.168 -3.181 1.00 0.00 C ATOM 63 C TRP A 4 -0.163 0.917 -2.290 1.00 0.00 C ATOM 64 O TRP A 4 -1.303 1.015 -2.744 1.00 0.00 O ATOM 65 CB TRP A 4 1.736 -0.162 -3.530 1.00 0.00 C ATOM 66 CG TRP A 4 2.690 -0.689 -2.494 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.131 -0.060 -1.363 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.316 -1.976 -2.501 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.009 -0.866 -0.687 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.136 -2.051 -1.360 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.265 -3.070 -3.366 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.901 -3.177 -1.065 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.021 -4.189 -3.072 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.832 -4.234 -1.930 1.00 0.00 C ATOM 0 H TRP A 4 1.729 2.394 -1.621 1.00 0.00 H new ATOM 0 HA TRP A 4 0.704 1.622 -4.110 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.967 -0.914 -3.706 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.278 -0.036 -4.467 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.831 0.929 -1.048 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.490 -0.622 0.179 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.645 -3.043 -4.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.526 -3.214 -0.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.986 -5.042 -3.733 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.414 -5.121 -1.729 1.00 0.00 H new ATOM 85 N GLN A 5 0.080 0.600 -1.026 1.00 0.00 N ATOM 86 CA GLN A 5 -1.006 0.346 -0.093 1.00 0.00 C ATOM 87 C GLN A 5 -1.420 1.611 0.645 1.00 0.00 C ATOM 88 O GLN A 5 -1.449 1.637 1.871 1.00 0.00 O ATOM 89 CB GLN A 5 -0.632 -0.746 0.908 1.00 0.00 C ATOM 90 CG GLN A 5 -0.809 -2.157 0.369 1.00 0.00 C ATOM 91 CD GLN A 5 0.264 -2.565 -0.612 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.446 -2.600 -0.278 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.150 -2.886 -1.828 1.00 0.00 N ATOM 0 H GLN A 5 1.014 0.513 -0.626 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.856 0.002 -0.682 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.406 -0.610 1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.242 -0.630 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.813 -2.858 1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.782 -2.233 -0.116 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.143 -2.841 -2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.524 -3.178 -2.536 1.00 0.00 H new ATOM 102 N TRP A 6 -1.759 2.651 -0.103 1.00 0.00 N ATOM 103 CA TRP A 6 -2.200 3.901 0.508 1.00 0.00 C ATOM 104 C TRP A 6 -3.713 3.871 0.680 1.00 0.00 C ATOM 105 O TRP A 6 -4.240 4.199 1.743 1.00 0.00 O ATOM 106 CB TRP A 6 -1.774 5.119 -0.325 1.00 0.00 C ATOM 107 CG TRP A 6 -1.075 4.780 -1.612 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.247 4.973 -1.895 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.660 4.215 -2.793 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.522 4.552 -3.174 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.631 4.084 -3.745 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.950 3.801 -3.136 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.854 3.560 -5.017 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.170 3.281 -4.398 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.127 3.164 -5.325 1.00 0.00 C ATOM 0 H TRP A 6 -1.739 2.658 -1.123 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.724 3.997 1.484 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.658 5.715 -0.552 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.115 5.743 0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.971 5.395 -1.213 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.437 4.583 -3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.761 3.886 -2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.051 3.470 -5.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.163 2.959 -4.674 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.331 2.753 -6.303 1.00 0.00 H new ATOM 126 N ARG A 7 -4.392 3.436 -0.371 1.00 0.00 N ATOM 127 CA ARG A 7 -5.840 3.304 -0.365 1.00 0.00 C ATOM 128 C ARG A 7 -6.192 1.825 -0.341 1.00 0.00 C ATOM 129 O ARG A 7 -7.056 1.380 0.416 1.00 0.00 O ATOM 130 CB ARG A 7 -6.442 3.965 -1.609 1.00 0.00 C ATOM 131 CG ARG A 7 -6.082 5.436 -1.776 1.00 0.00 C ATOM 132 CD ARG A 7 -6.760 6.316 -0.734 1.00 0.00 C ATOM 133 NE ARG A 7 -6.191 6.143 0.600 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.672 6.739 1.688 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.730 7.534 1.601 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.093 6.542 2.864 1.00 0.00 N ATOM 0 H ARG A 7 -3.954 3.165 -1.251 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.249 3.800 0.516 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.110 3.420 -2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.527 3.872 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.001 5.555 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.371 5.768 -2.773 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.670 7.361 -1.031 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.825 6.084 -0.704 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.381 5.532 0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.178 7.690 0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.096 7.989 2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.278 5.933 2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.463 6.999 3.697 1.00 0.00 H new ATOM 150 N MET A 8 -5.484 1.071 -1.177 1.00 0.00 N ATOM 151 CA MET A 8 -5.663 -0.370 -1.283 1.00 0.00 C ATOM 152 C MET A 8 -4.693 -1.100 -0.355 1.00 0.00 C ATOM 153 O MET A 8 -3.866 -1.890 -0.805 1.00 0.00 O ATOM 154 CB MET A 8 -5.449 -0.815 -2.730 1.00 0.00 C ATOM 155 CG MET A 8 -4.146 -0.315 -3.335 1.00 0.00 C ATOM 156 SD MET A 8 -3.918 -0.852 -5.041 1.00 0.00 S ATOM 157 CE MET A 8 -3.902 -2.631 -4.838 1.00 0.00 C ATOM 0 H MET A 8 -4.769 1.445 -1.801 1.00 0.00 H new ATOM 0 HA MET A 8 -6.680 -0.620 -0.981 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.465 -1.904 -2.772 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.282 -0.460 -3.337 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.127 0.774 -3.296 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.310 -0.671 -2.732 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.290 -3.081 -5.620 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.486 -2.882 -3.862 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.920 -3.014 -4.908 1.00 0.00 H new ATOM 167 N LYS A 9 -4.794 -0.807 0.941 1.00 0.00 N ATOM 168 CA LYS A 9 -3.926 -1.409 1.955 1.00 0.00 C ATOM 169 C LYS A 9 -4.179 -2.907 2.118 1.00 0.00 C ATOM 170 O LYS A 9 -4.633 -3.356 3.171 1.00 0.00 O ATOM 171 CB LYS A 9 -4.124 -0.705 3.300 1.00 0.00 C ATOM 172 CG LYS A 9 -3.682 0.747 3.300 1.00 0.00 C ATOM 173 CD LYS A 9 -4.113 1.466 4.568 1.00 0.00 C ATOM 174 CE LYS A 9 -3.462 0.862 5.803 1.00 0.00 C ATOM 175 NZ LYS A 9 -3.882 1.557 7.052 1.00 0.00 N ATOM 0 H LYS A 9 -5.476 -0.149 1.317 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.898 -1.282 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.178 -0.755 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.569 -1.244 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.597 0.797 3.204 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.103 1.255 2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.849 2.521 4.496 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.197 1.414 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.723 -0.194 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.378 0.917 5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.416 1.114 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.610 2.560 7.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.914 1.483 7.160 1.00 0.00 H new ATOM 189 N LYS A 10 -3.868 -3.677 1.082 1.00 0.00 N ATOM 190 CA LYS A 10 -4.045 -5.121 1.128 1.00 0.00 C ATOM 191 C LYS A 10 -2.820 -5.783 1.750 1.00 0.00 C ATOM 192 O LYS A 10 -2.938 -6.674 2.593 1.00 0.00 O ATOM 193 CB LYS A 10 -4.292 -5.678 -0.275 1.00 0.00 C ATOM 194 CG LYS A 10 -3.166 -5.383 -1.253 1.00 0.00 C ATOM 195 CD LYS A 10 -3.405 -6.045 -2.598 1.00 0.00 C ATOM 196 CE LYS A 10 -2.231 -5.820 -3.535 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.409 -6.529 -4.832 1.00 0.00 N ATOM 0 H LYS A 10 -3.493 -3.325 0.201 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.916 -5.342 1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.432 -6.757 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.220 -5.260 -0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.074 -4.305 -1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.221 -5.733 -0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.562 -7.114 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.314 -5.645 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.113 -4.752 -3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.314 -6.164 -3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.586 -6.349 -5.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.496 -7.551 -4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.270 -6.183 -5.302 1.00 0.00 H new ATOM 211 N LEU A 11 -1.644 -5.334 1.325 1.00 0.00 N ATOM 212 CA LEU A 11 -0.383 -5.865 1.828 1.00 0.00 C ATOM 213 C LEU A 11 0.137 -5.017 2.984 1.00 0.00 C ATOM 214 O LEU A 11 1.052 -5.418 3.705 1.00 0.00 O ATOM 215 CB LEU A 11 0.653 -5.919 0.703 1.00 0.00 C ATOM 216 CG LEU A 11 1.996 -6.548 1.081 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.808 -7.993 1.518 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.966 -6.467 -0.087 1.00 0.00 C ATOM 0 H LEU A 11 -1.538 -4.597 0.627 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.558 -6.876 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.230 -6.479 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.833 -4.904 0.348 1.00 0.00 H new ATOM 0 HG LEU A 11 2.414 -5.989 1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.775 -8.422 1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.146 -8.028 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.368 -8.566 0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.916 -6.918 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.552 -7.002 -0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.126 -5.423 -0.355 1.00 0.00 H new ATOM 230 N GLY A 12 -0.447 -3.836 3.141 1.00 0.00 N ATOM 231 CA GLY A 12 -0.029 -2.930 4.195 1.00 0.00 C ATOM 232 C GLY A 12 1.293 -2.265 3.874 1.00 0.00 C ATOM 233 O GLY A 12 2.099 -1.996 4.765 1.00 0.00 O ATOM 0 H GLY A 12 -1.206 -3.488 2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.793 -2.167 4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.059 -3.479 5.133 1.00 0.00 H new ATOM 237 N CYS A 13 1.500 -2.005 2.587 1.00 0.00 N ATOM 238 CA CYS A 13 2.714 -1.367 2.090 1.00 0.00 C ATOM 239 C CYS A 13 3.955 -1.936 2.769 1.00 0.00 C ATOM 240 O CYS A 13 4.956 -2.170 2.061 1.00 0.00 O ATOM 241 CB CYS A 13 2.642 0.146 2.281 1.00 0.00 C ATOM 242 SG CYS A 13 3.082 0.725 3.951 1.00 0.00 S ATOM 0 H CYS A 13 0.826 -2.232 1.855 1.00 0.00 H new ATOM 0 HA CYS A 13 2.791 -1.578 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.307 0.621 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.630 0.480 2.050 1.00 0.00 H new HETATM 246 N NH2 A 14 4.203 -3.235 2.664 1.00 0.00 N TER 249 NH2 A 14