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+ -173:sc= -0.06 (180deg=-0.194) USER MOD Single : A 5 GLN : amide:sc= -3.64! C(o=-3.6!,f=-10!) USER MOD Single : A 8 MET CE :methyl -144:sc= -1.65 (180deg=-2.86!) 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 0.212 4.855 2.875 1.00 0.00 N ATOM 2 CA CYS A 1 0.951 3.916 3.760 1.00 0.00 C ATOM 3 C CYS A 1 2.443 3.934 3.444 1.00 0.00 C ATOM 4 O CYS A 1 3.279 3.961 4.349 1.00 0.00 O ATOM 5 CB CYS A 1 0.379 2.512 3.559 1.00 0.00 C ATOM 6 SG CYS A 1 0.962 1.274 4.763 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.779 4.916 3.184 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.649 5.797 2.926 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.248 4.509 1.895 1.00 0.00 H new ATOM 0 HA CYS A 1 0.832 4.222 4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.708 2.566 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.633 2.171 2.555 1.00 0.00 H new ATOM 13 N ARG A 2 2.771 3.930 2.153 1.00 0.00 N ATOM 14 CA ARG A 2 4.166 3.956 1.722 1.00 0.00 C ATOM 15 C ARG A 2 4.279 4.347 0.250 1.00 0.00 C ATOM 16 O ARG A 2 4.871 5.376 -0.078 1.00 0.00 O ATOM 17 CB ARG A 2 4.821 2.593 1.953 1.00 0.00 C ATOM 18 CG ARG A 2 6.287 2.543 1.555 1.00 0.00 C ATOM 19 CD ARG A 2 6.891 1.175 1.829 1.00 0.00 C ATOM 20 NE ARG A 2 8.296 1.106 1.436 1.00 0.00 N ATOM 21 CZ ARG A 2 9.049 0.018 1.571 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.535 -1.090 2.089 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.319 0.039 1.189 1.00 0.00 N ATOM 0 H ARG A 2 2.093 3.909 1.391 1.00 0.00 H new ATOM 0 HA ARG A 2 4.687 4.706 2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.731 2.331 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.275 1.837 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.386 2.780 0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.841 3.304 2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.800 0.945 2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.326 0.415 1.289 1.00 0.00 H new ATOM 0 HE ARG A 2 8.724 1.940 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.559 -1.109 2.385 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.116 -1.922 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.718 0.889 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.897 -0.795 1.293 1.00 0.00 H new ATOM 37 N ARG A 3 3.709 3.527 -0.636 1.00 0.00 N ATOM 38 CA ARG A 3 3.756 3.809 -2.069 1.00 0.00 C ATOM 39 C ARG A 3 2.935 2.802 -2.875 1.00 0.00 C ATOM 40 O ARG A 3 3.259 2.503 -4.026 1.00 0.00 O ATOM 41 CB ARG A 3 5.211 3.835 -2.553 1.00 0.00 C ATOM 42 CG ARG A 3 6.051 2.648 -2.093 1.00 0.00 C ATOM 43 CD ARG A 3 5.686 1.366 -2.826 1.00 0.00 C ATOM 44 NE ARG A 3 6.478 0.227 -2.365 1.00 0.00 N ATOM 45 CZ ARG A 3 7.797 0.131 -2.510 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.478 1.102 -3.106 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.438 -0.937 -2.059 1.00 0.00 N ATOM 0 H ARG A 3 3.214 2.670 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 3 3.310 4.790 -2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.218 3.868 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.681 4.754 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.106 2.868 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.915 2.503 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.627 1.154 -2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.839 1.504 -3.896 1.00 0.00 H new ATOM 0 HE ARG A 3 5.990 -0.541 -1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.990 1.927 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.489 1.023 -3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.920 -1.687 -1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.449 -1.010 -2.171 1.00 0.00 H new ATOM 61 N TRP A 4 1.863 2.298 -2.272 1.00 0.00 N ATOM 62 CA TRP A 4 0.982 1.338 -2.936 1.00 0.00 C ATOM 63 C TRP A 4 -0.241 1.012 -2.089 1.00 0.00 C ATOM 64 O TRP A 4 -1.374 1.144 -2.552 1.00 0.00 O ATOM 65 CB TRP A 4 1.719 0.044 -3.318 1.00 0.00 C ATOM 66 CG TRP A 4 2.683 -0.483 -2.289 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.054 0.101 -1.112 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.392 -1.723 -2.358 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.968 -0.685 -0.463 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.188 -1.816 -1.203 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.432 -2.762 -3.289 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.019 -2.906 -0.955 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.254 -3.847 -3.043 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.039 -3.910 -1.884 1.00 0.00 C ATOM 0 H TRP A 4 1.581 2.538 -1.322 1.00 0.00 H new ATOM 0 HA TRP A 4 0.646 1.819 -3.854 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.978 -0.728 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.265 0.218 -4.245 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.681 1.046 -0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.413 -0.464 0.428 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.832 -2.720 -4.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.625 -2.957 -0.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.291 -4.658 -3.755 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.673 -4.769 -1.721 1.00 0.00 H new ATOM 85 N GLN A 5 -0.017 0.587 -0.854 1.00 0.00 N ATOM 86 CA GLN A 5 -1.119 0.250 0.032 1.00 0.00 C ATOM 87 C GLN A 5 -1.628 1.469 0.790 1.00 0.00 C ATOM 88 O GLN A 5 -1.816 1.417 2.004 1.00 0.00 O ATOM 89 CB GLN A 5 -0.716 -0.851 1.011 1.00 0.00 C ATOM 90 CG GLN A 5 -0.769 -2.245 0.411 1.00 0.00 C ATOM 91 CD GLN A 5 0.344 -2.523 -0.570 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.518 -2.534 -0.210 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.029 -2.753 -1.821 1.00 0.00 N ATOM 0 H GLN A 5 0.910 0.468 -0.446 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.932 -0.118 -0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.295 -0.656 1.368 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.374 -0.813 1.879 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.725 -2.980 1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.727 -2.379 -0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.018 -2.733 -2.070 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.673 -2.950 -2.534 1.00 0.00 H new ATOM 102 N TRP A 6 -1.881 2.557 0.069 1.00 0.00 N ATOM 103 CA TRP A 6 -2.403 3.765 0.697 1.00 0.00 C ATOM 104 C TRP A 6 -3.906 3.623 0.869 1.00 0.00 C ATOM 105 O TRP A 6 -4.447 3.810 1.958 1.00 0.00 O ATOM 106 CB TRP A 6 -2.068 5.022 -0.118 1.00 0.00 C ATOM 107 CG TRP A 6 -1.373 4.756 -1.424 1.00 0.00 C ATOM 108 CD1 TRP A 6 -0.062 5.011 -1.716 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.952 4.215 -2.619 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.210 4.654 -3.014 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.932 4.164 -3.590 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.229 3.765 -2.965 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.152 3.684 -4.878 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.446 3.288 -4.243 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.413 3.251 -5.187 1.00 0.00 C ATOM 0 H TRP A 6 -1.735 2.627 -0.938 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.929 3.883 1.671 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.991 5.566 -0.317 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.438 5.674 0.487 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.655 5.432 -1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.116 4.740 -3.475 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.033 3.790 -2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.356 3.654 -5.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.430 2.938 -4.519 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.615 2.873 -6.178 1.00 0.00 H new ATOM 126 N ARG A 7 -4.560 3.242 -0.217 1.00 0.00 N ATOM 127 CA ARG A 7 -5.993 3.012 -0.222 1.00 0.00 C ATOM 128 C ARG A 7 -6.236 1.511 -0.234 1.00 0.00 C ATOM 129 O ARG A 7 -7.032 0.981 0.543 1.00 0.00 O ATOM 130 CB ARG A 7 -6.631 3.654 -1.455 1.00 0.00 C ATOM 131 CG ARG A 7 -6.445 5.162 -1.543 1.00 0.00 C ATOM 132 CD ARG A 7 -7.281 5.901 -0.507 1.00 0.00 C ATOM 133 NE ARG A 7 -6.707 5.822 0.834 1.00 0.00 N ATOM 134 CZ ARG A 7 -5.565 6.406 1.185 1.00 0.00 C ATOM 135 NH1 ARG A 7 -4.873 7.107 0.296 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.114 6.294 2.427 1.00 0.00 N ATOM 0 H ARG A 7 -4.111 3.084 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.442 3.459 0.665 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.209 3.195 -2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.698 3.431 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.392 5.406 -1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.719 5.504 -2.541 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.373 6.947 -0.798 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.288 5.484 -0.493 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.211 5.288 1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.217 7.199 -0.660 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.997 7.554 0.569 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.643 5.759 3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.238 6.743 2.694 1.00 0.00 H new ATOM 150 N MET A 8 -5.509 0.835 -1.120 1.00 0.00 N ATOM 151 CA MET A 8 -5.588 -0.612 -1.255 1.00 0.00 C ATOM 152 C MET A 8 -4.608 -1.285 -0.297 1.00 0.00 C ATOM 153 O MET A 8 -3.660 -1.944 -0.725 1.00 0.00 O ATOM 154 CB MET A 8 -5.294 -1.027 -2.698 1.00 0.00 C ATOM 155 CG MET A 8 -4.003 -0.454 -3.259 1.00 0.00 C ATOM 156 SD MET A 8 -3.685 -0.998 -4.950 1.00 0.00 S ATOM 157 CE MET A 8 -2.112 -0.206 -5.277 1.00 0.00 C ATOM 0 H MET A 8 -4.851 1.276 -1.762 1.00 0.00 H new ATOM 0 HA MET A 8 -6.598 -0.933 -1.001 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.248 -2.115 -2.749 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.124 -0.712 -3.331 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.051 0.635 -3.234 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.170 -0.751 -2.622 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.075 0.114 -6.318 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.999 0.661 -4.627 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.303 -0.911 -5.085 1.00 0.00 H new ATOM 167 N LYS A 9 -4.834 -1.083 0.997 1.00 0.00 N ATOM 168 CA LYS A 9 -3.977 -1.639 2.044 1.00 0.00 C ATOM 169 C LYS A 9 -4.097 -3.159 2.140 1.00 0.00 C ATOM 170 O LYS A 9 -4.490 -3.693 3.178 1.00 0.00 O ATOM 171 CB LYS A 9 -4.330 -1.012 3.395 1.00 0.00 C ATOM 172 CG LYS A 9 -4.382 0.508 3.374 1.00 0.00 C ATOM 173 CD LYS A 9 -4.659 1.069 4.756 1.00 0.00 C ATOM 174 CE LYS A 9 -4.717 2.587 4.744 1.00 0.00 C ATOM 175 NZ LYS A 9 -5.011 3.141 6.094 1.00 0.00 N ATOM 0 H LYS A 9 -5.615 -0.530 1.351 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.946 -1.403 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.297 -1.394 3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.596 -1.331 4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.436 0.901 3.002 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.158 0.838 2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.603 0.672 5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.881 0.740 5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.766 2.984 4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.483 2.916 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.042 4.179 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.930 2.782 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.267 2.849 6.759 1.00 0.00 H new ATOM 189 N LYS A 10 -3.749 -3.854 1.063 1.00 0.00 N ATOM 190 CA LYS A 10 -3.810 -5.307 1.045 1.00 0.00 C ATOM 191 C LYS A 10 -2.537 -5.905 1.637 1.00 0.00 C ATOM 192 O LYS A 10 -2.593 -6.790 2.490 1.00 0.00 O ATOM 193 CB LYS A 10 -4.030 -5.816 -0.383 1.00 0.00 C ATOM 194 CG LYS A 10 -2.968 -5.356 -1.373 1.00 0.00 C ATOM 195 CD LYS A 10 -3.295 -5.792 -2.794 1.00 0.00 C ATOM 196 CE LYS A 10 -3.295 -7.306 -2.937 1.00 0.00 C ATOM 197 NZ LYS A 10 -3.624 -7.733 -4.326 1.00 0.00 N ATOM 0 H LYS A 10 -3.422 -3.434 0.193 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.654 -5.624 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.053 -6.906 -0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.007 -5.481 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.883 -4.270 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.999 -5.762 -1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.272 -5.401 -3.078 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.567 -5.362 -3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.316 -7.697 -2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.018 -7.736 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.614 -8.771 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.569 -7.382 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.920 -7.344 -4.985 1.00 0.00 H new ATOM 211 N LEU A 11 -1.391 -5.408 1.180 1.00 0.00 N ATOM 212 CA LEU A 11 -0.101 -5.884 1.667 1.00 0.00 C ATOM 213 C LEU A 11 0.384 -5.026 2.833 1.00 0.00 C ATOM 214 O LEU A 11 1.413 -5.311 3.446 1.00 0.00 O ATOM 215 CB LEU A 11 0.930 -5.874 0.533 1.00 0.00 C ATOM 216 CG LEU A 11 2.297 -6.470 0.885 1.00 0.00 C ATOM 217 CD1 LEU A 11 2.162 -7.933 1.277 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.259 -6.321 -0.283 1.00 0.00 C ATOM 0 H LEU A 11 -1.330 -4.675 0.473 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.222 -6.908 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.520 -6.424 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.075 -4.845 0.205 1.00 0.00 H new ATOM 0 HG LEU A 11 2.698 -5.922 1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.144 -8.336 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.507 -8.018 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.737 -8.495 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.225 -6.750 -0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.859 -6.842 -1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.384 -5.264 -0.519 1.00 0.00 H new ATOM 230 N GLY A 12 -0.367 -3.968 3.132 1.00 0.00 N ATOM 231 CA GLY A 12 -0.004 -3.075 4.217 1.00 0.00 C ATOM 232 C GLY A 12 1.279 -2.319 3.933 1.00 0.00 C ATOM 233 O GLY A 12 2.029 -1.986 4.850 1.00 0.00 O ATOM 0 H GLY A 12 -1.223 -3.714 2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.813 -2.364 4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.111 -3.650 5.136 1.00 0.00 H new ATOM 237 N CYS A 13 1.514 -2.048 2.652 1.00 0.00 N ATOM 238 CA CYS A 13 2.695 -1.322 2.202 1.00 0.00 C ATOM 239 C CYS A 13 3.947 -1.806 2.922 1.00 0.00 C ATOM 240 O CYS A 13 5.010 -1.876 2.270 1.00 0.00 O ATOM 241 CB CYS A 13 2.507 0.183 2.399 1.00 0.00 C ATOM 242 SG CYS A 13 2.809 0.773 4.096 1.00 0.00 S ATOM 0 H CYS A 13 0.889 -2.327 1.896 1.00 0.00 H new ATOM 0 HA CYS A 13 2.825 -1.519 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.177 0.711 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.490 0.449 2.112 1.00 0.00 H new HETATM 246 N NH2 A 14 4.166 -3.113 3.009 1.00 0.00 N TER 249 NH2 A 14