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 Set 1.1: A 5 GLN : amide:sc= -5.52! C(o=-5.8!,f=-12!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -117:sc= -0.321 (180deg=-0.165) USER MOD Single : A 1 CYS N :NH3+ -166:sc= -0.713 (180deg=-1.2) USER MOD Single : A 8 MET CE :methyl -139:sc= -0.457 (180deg=-1.79) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.457 4.686 2.678 1.00 0.00 N ATOM 2 CA CYS A 1 1.185 3.744 3.566 1.00 0.00 C ATOM 3 C CYS A 1 2.673 3.723 3.229 1.00 0.00 C ATOM 4 O CYS A 1 3.521 3.699 4.122 1.00 0.00 O ATOM 5 CB CYS A 1 0.575 2.353 3.396 1.00 0.00 C ATOM 6 SG CYS A 1 1.142 1.121 4.615 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.491 4.867 3.066 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.982 5.581 2.616 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.369 4.270 1.729 1.00 0.00 H new ATOM 0 HA CYS A 1 1.089 4.067 4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.510 2.436 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.808 1.988 2.395 1.00 0.00 H new ATOM 13 N ARG A 2 2.983 3.742 1.935 1.00 0.00 N ATOM 14 CA ARG A 2 4.370 3.735 1.478 1.00 0.00 C ATOM 15 C ARG A 2 4.461 4.101 0.000 1.00 0.00 C ATOM 16 O ARG A 2 5.066 5.113 -0.356 1.00 0.00 O ATOM 17 CB ARG A 2 5.003 2.362 1.710 1.00 0.00 C ATOM 18 CG ARG A 2 6.459 2.283 1.283 1.00 0.00 C ATOM 19 CD ARG A 2 7.023 0.887 1.488 1.00 0.00 C ATOM 20 NE ARG A 2 8.424 0.791 1.083 1.00 0.00 N ATOM 21 CZ ARG A 2 9.412 1.471 1.661 1.00 0.00 C ATOM 22 NH1 ARG A 2 9.159 2.289 2.674 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.657 1.329 1.226 1.00 0.00 N ATOM 0 H ARG A 2 2.292 3.762 1.185 1.00 0.00 H new ATOM 0 HA ARG A 2 4.915 4.482 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.929 2.112 2.768 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.432 1.611 1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.547 2.562 0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.047 3.002 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.931 0.611 2.538 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.432 0.171 0.917 1.00 0.00 H new ATOM 0 HE ARG A 2 8.659 0.166 0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.204 2.400 3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.920 2.807 3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.857 0.699 0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.414 1.850 1.668 1.00 0.00 H new ATOM 37 N ARG A 3 3.854 3.279 -0.856 1.00 0.00 N ATOM 38 CA ARG A 3 3.872 3.531 -2.296 1.00 0.00 C ATOM 39 C ARG A 3 3.017 2.518 -3.058 1.00 0.00 C ATOM 40 O ARG A 3 3.295 2.202 -4.215 1.00 0.00 O ATOM 41 CB ARG A 3 5.318 3.519 -2.814 1.00 0.00 C ATOM 42 CG ARG A 3 6.134 2.304 -2.386 1.00 0.00 C ATOM 43 CD ARG A 3 5.756 1.053 -3.167 1.00 0.00 C ATOM 44 NE ARG A 3 6.524 -0.116 -2.741 1.00 0.00 N ATOM 45 CZ ARG A 3 7.844 -0.225 -2.871 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.546 0.753 -3.429 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.463 -1.318 -2.446 1.00 0.00 N ATOM 0 H ARG A 3 3.347 2.438 -0.579 1.00 0.00 H new ATOM 0 HA ARG A 3 3.440 4.516 -2.471 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.301 3.564 -3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.823 4.420 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.194 2.512 -2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.984 2.125 -1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.692 0.854 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.921 1.227 -4.230 1.00 0.00 H new ATOM 0 HE ARG A 3 6.018 -0.895 -2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.074 1.594 -3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.557 0.664 -3.526 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.927 -2.074 -2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.475 -1.402 -2.545 1.00 0.00 H new ATOM 61 N TRP A 4 1.968 2.026 -2.405 1.00 0.00 N ATOM 62 CA TRP A 4 1.062 1.058 -3.020 1.00 0.00 C ATOM 63 C TRP A 4 -0.144 0.767 -2.137 1.00 0.00 C ATOM 64 O TRP A 4 -1.284 0.831 -2.597 1.00 0.00 O ATOM 65 CB TRP A 4 1.779 -0.256 -3.375 1.00 0.00 C ATOM 66 CG TRP A 4 2.771 -0.748 -2.355 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.182 -0.122 -1.213 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.471 -1.995 -2.396 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.110 -0.890 -0.560 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.302 -2.049 -1.263 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.475 -3.069 -3.287 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.133 -3.135 -0.999 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.297 -4.149 -3.026 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.118 -4.174 -1.890 1.00 0.00 C ATOM 0 H TRP A 4 1.723 2.282 -1.448 1.00 0.00 H new ATOM 0 HA TRP A 4 0.709 1.517 -3.943 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.027 -1.030 -3.528 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.297 -0.122 -4.325 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.827 0.840 -0.874 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.581 -0.639 0.309 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.847 -3.056 -4.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.766 -3.157 -0.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.307 -4.987 -3.708 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.752 -5.031 -1.714 1.00 0.00 H new ATOM 85 N GLN A 5 0.102 0.442 -0.875 1.00 0.00 N ATOM 86 CA GLN A 5 -0.982 0.138 0.047 1.00 0.00 C ATOM 87 C GLN A 5 -1.475 1.378 0.786 1.00 0.00 C ATOM 88 O GLN A 5 -1.816 1.306 1.966 1.00 0.00 O ATOM 89 CB GLN A 5 -0.556 -0.937 1.046 1.00 0.00 C ATOM 90 CG GLN A 5 -0.618 -2.349 0.485 1.00 0.00 C ATOM 91 CD GLN A 5 0.457 -2.645 -0.533 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.642 -2.661 -0.214 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.039 -2.886 -1.769 1.00 0.00 N ATOM 0 H GLN A 5 1.036 0.382 -0.469 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.812 -0.239 -0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.462 -0.731 1.377 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.196 -0.877 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.534 -3.061 1.306 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.594 -2.506 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.958 -2.861 -1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.714 -3.096 -2.504 1.00 0.00 H new ATOM 102 N TRP A 6 -1.552 2.507 0.086 1.00 0.00 N ATOM 103 CA TRP A 6 -2.053 3.734 0.698 1.00 0.00 C ATOM 104 C TRP A 6 -3.568 3.651 0.784 1.00 0.00 C ATOM 105 O TRP A 6 -4.173 3.962 1.811 1.00 0.00 O ATOM 106 CB TRP A 6 -1.626 4.985 -0.083 1.00 0.00 C ATOM 107 CG TRP A 6 -0.884 4.704 -1.358 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.435 4.954 -1.603 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.418 4.148 -2.567 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.757 4.581 -2.886 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.363 4.084 -3.498 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.683 3.694 -2.954 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.535 3.587 -4.788 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -2.852 3.200 -4.234 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.784 3.151 -5.138 1.00 0.00 C ATOM 0 H TRP A 6 -1.278 2.598 -0.892 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.623 3.826 1.695 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.514 5.572 -0.317 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.997 5.601 0.560 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.126 5.383 -0.892 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.680 4.661 -3.313 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.514 3.729 -2.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.288 3.547 -5.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.825 2.846 -4.542 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.949 2.761 -6.132 1.00 0.00 H new ATOM 126 N ARG A 7 -4.158 3.180 -0.304 1.00 0.00 N ATOM 127 CA ARG A 7 -5.593 2.981 -0.398 1.00 0.00 C ATOM 128 C ARG A 7 -5.862 1.484 -0.402 1.00 0.00 C ATOM 129 O ARG A 7 -6.738 0.985 0.305 1.00 0.00 O ATOM 130 CB ARG A 7 -6.138 3.620 -1.678 1.00 0.00 C ATOM 131 CG ARG A 7 -5.875 5.116 -1.791 1.00 0.00 C ATOM 132 CD ARG A 7 -6.626 5.910 -0.731 1.00 0.00 C ATOM 133 NE ARG A 7 -6.047 5.743 0.599 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.562 6.281 1.700 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.673 7.002 1.632 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.967 6.098 2.871 1.00 0.00 N ATOM 0 H ARG A 7 -3.650 2.924 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.092 3.451 0.449 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.694 3.119 -2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.213 3.447 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.806 5.304 -1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.172 5.462 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.618 6.967 -0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.669 5.593 -0.713 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.200 5.182 0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.134 7.145 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.066 7.414 2.478 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.113 5.544 2.928 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.364 6.512 3.715 1.00 0.00 H new ATOM 150 N MET A 8 -5.059 0.781 -1.194 1.00 0.00 N ATOM 151 CA MET A 8 -5.135 -0.668 -1.304 1.00 0.00 C ATOM 152 C MET A 8 -4.325 -1.308 -0.183 1.00 0.00 C ATOM 153 O MET A 8 -3.343 -1.996 -0.442 1.00 0.00 O ATOM 154 CB MET A 8 -4.586 -1.121 -2.657 1.00 0.00 C ATOM 155 CG MET A 8 -5.372 -0.598 -3.846 1.00 0.00 C ATOM 156 SD MET A 8 -4.652 -1.089 -5.425 1.00 0.00 S ATOM 157 CE MET A 8 -3.028 -0.341 -5.304 1.00 0.00 C ATOM 0 H MET A 8 -4.337 1.202 -1.778 1.00 0.00 H new ATOM 0 HA MET A 8 -6.177 -0.977 -1.222 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.550 -0.793 -2.746 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.579 -2.211 -2.689 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.397 -0.965 -3.789 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.419 0.490 -3.795 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.757 0.097 -6.265 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.042 0.438 -4.541 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.296 -1.102 -5.032 1.00 0.00 H new ATOM 167 N LYS A 9 -4.723 -1.037 1.058 1.00 0.00 N ATOM 168 CA LYS A 9 -4.019 -1.550 2.234 1.00 0.00 C ATOM 169 C LYS A 9 -4.194 -3.057 2.414 1.00 0.00 C ATOM 170 O LYS A 9 -4.521 -3.524 3.506 1.00 0.00 O ATOM 171 CB LYS A 9 -4.502 -0.819 3.488 1.00 0.00 C ATOM 172 CG LYS A 9 -4.453 0.697 3.365 1.00 0.00 C ATOM 173 CD LYS A 9 -4.869 1.380 4.659 1.00 0.00 C ATOM 174 CE LYS A 9 -6.300 1.033 5.043 1.00 0.00 C ATOM 175 NZ LYS A 9 -6.714 1.704 6.306 1.00 0.00 N ATOM 0 H LYS A 9 -5.535 -0.461 1.277 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.956 -1.366 2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.525 -1.125 3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.890 -1.127 4.336 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.443 1.008 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.110 1.018 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.194 1.082 5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.774 2.460 4.548 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.973 1.327 4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.393 -0.047 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.695 1.442 6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.087 1.404 7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.650 2.735 6.188 1.00 0.00 H new ATOM 189 N LYS A 10 -3.955 -3.816 1.352 1.00 0.00 N ATOM 190 CA LYS A 10 -4.065 -5.263 1.412 1.00 0.00 C ATOM 191 C LYS A 10 -2.769 -5.872 1.942 1.00 0.00 C ATOM 192 O LYS A 10 -2.788 -6.726 2.829 1.00 0.00 O ATOM 193 CB LYS A 10 -4.396 -5.831 0.031 1.00 0.00 C ATOM 194 CG LYS A 10 -3.389 -5.448 -1.037 1.00 0.00 C ATOM 195 CD LYS A 10 -3.758 -6.028 -2.389 1.00 0.00 C ATOM 196 CE LYS A 10 -2.691 -5.722 -3.423 1.00 0.00 C ATOM 197 NZ LYS A 10 -2.524 -4.257 -3.632 1.00 0.00 N ATOM 0 H LYS A 10 -3.684 -3.451 0.439 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.875 -5.521 2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.449 -6.918 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.384 -5.482 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.331 -4.362 -1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.399 -5.801 -0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.887 -7.107 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.714 -5.618 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.742 -6.154 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.955 -6.196 -4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.772 -4.016 -4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.147 -3.740 -2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.535 -3.991 -3.450 1.00 0.00 H new ATOM 211 N LEU A 11 -1.644 -5.418 1.392 1.00 0.00 N ATOM 212 CA LEU A 11 -0.332 -5.904 1.804 1.00 0.00 C ATOM 213 C LEU A 11 0.202 -5.086 2.975 1.00 0.00 C ATOM 214 O LEU A 11 1.126 -5.503 3.673 1.00 0.00 O ATOM 215 CB LEU A 11 0.652 -5.853 0.632 1.00 0.00 C ATOM 216 CG LEU A 11 2.045 -6.420 0.925 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.959 -7.893 1.294 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.962 -6.224 -0.273 1.00 0.00 C ATOM 0 H LEU A 11 -1.617 -4.711 0.657 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.439 -6.940 2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.223 -6.402 -0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.759 -4.816 0.313 1.00 0.00 H new ATOM 0 HG LEU A 11 2.463 -5.879 1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.959 -8.276 1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.337 -8.010 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.519 -8.450 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.947 -6.632 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.545 -6.739 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.052 -5.160 -0.492 1.00 0.00 H new ATOM 230 N GLY A 12 -0.389 -3.915 3.171 1.00 0.00 N ATOM 231 CA GLY A 12 0.029 -3.032 4.245 1.00 0.00 C ATOM 232 C GLY A 12 1.357 -2.360 3.951 1.00 0.00 C ATOM 233 O GLY A 12 2.102 -2.013 4.867 1.00 0.00 O ATOM 0 H GLY A 12 -1.156 -3.558 2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.734 -2.270 4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.109 -3.602 5.171 1.00 0.00 H new ATOM 237 N CYS A 13 1.635 -2.174 2.663 1.00 0.00 N ATOM 238 CA CYS A 13 2.861 -1.537 2.200 1.00 0.00 C ATOM 239 C CYS A 13 4.072 -2.044 2.972 1.00 0.00 C ATOM 240 O CYS A 13 5.152 -2.168 2.356 1.00 0.00 O ATOM 241 CB CYS A 13 2.747 -0.016 2.314 1.00 0.00 C ATOM 242 SG CYS A 13 3.010 0.642 3.992 1.00 0.00 S ATOM 0 H CYS A 13 1.012 -2.463 1.909 1.00 0.00 H new ATOM 0 HA CYS A 13 3.002 -1.799 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.473 0.441 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.758 0.288 1.970 1.00 0.00 H new HETATM 246 N NH2 A 14 4.344 -3.343 2.948 1.00 0.00 N TER 249 NH2 A 14