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+ -171:sc= -0.386 (180deg=-0.721) USER MOD Single : A 5 GLN : amide:sc= -4.36! C(o=-4.4!,f=-11!) USER MOD Single : A 8 MET CE :methyl -161:sc= -0.133 (180deg=-0.676) 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 0.561 4.667 2.605 1.00 0.00 N ATOM 2 CA CYS A 1 1.260 3.718 3.510 1.00 0.00 C ATOM 3 C CYS A 1 2.740 3.622 3.154 1.00 0.00 C ATOM 4 O CYS A 1 3.597 3.566 4.036 1.00 0.00 O ATOM 5 CB CYS A 1 0.589 2.349 3.389 1.00 0.00 C ATOM 6 SG CYS A 1 1.102 1.136 4.651 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.404 4.834 2.956 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.081 5.567 2.578 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.516 4.264 1.647 1.00 0.00 H new ATOM 0 HA CYS A 1 1.192 4.074 4.538 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.491 2.482 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.804 1.940 2.402 1.00 0.00 H new ATOM 13 N ARG A 2 3.036 3.610 1.854 1.00 0.00 N ATOM 14 CA ARG A 2 4.417 3.530 1.391 1.00 0.00 C ATOM 15 C ARG A 2 4.542 3.885 -0.090 1.00 0.00 C ATOM 16 O ARG A 2 5.234 4.840 -0.443 1.00 0.00 O ATOM 17 CB ARG A 2 4.985 2.133 1.635 1.00 0.00 C ATOM 18 CG ARG A 2 6.420 1.982 1.165 1.00 0.00 C ATOM 19 CD ARG A 2 7.358 2.906 1.924 1.00 0.00 C ATOM 20 NE ARG A 2 7.360 2.630 3.358 1.00 0.00 N ATOM 21 CZ ARG A 2 8.096 3.303 4.236 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.885 4.290 3.829 1.00 0.00 N ATOM 23 NH2 ARG A 2 8.045 2.991 5.524 1.00 0.00 N ATOM 0 H ARG A 2 2.341 3.654 1.109 1.00 0.00 H new ATOM 0 HA ARG A 2 4.990 4.259 1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.932 1.907 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.362 1.400 1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.740 0.949 1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.479 2.199 0.098 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.369 2.796 1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.062 3.941 1.755 1.00 0.00 H new ATOM 0 HE ARG A 2 6.763 1.879 3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.928 4.534 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.449 4.805 4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.440 2.234 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.611 3.508 6.197 1.00 0.00 H new ATOM 37 N ARG A 3 3.883 3.114 -0.954 1.00 0.00 N ATOM 38 CA ARG A 3 3.949 3.364 -2.394 1.00 0.00 C ATOM 39 C ARG A 3 3.026 2.428 -3.168 1.00 0.00 C ATOM 40 O ARG A 3 3.302 2.083 -4.317 1.00 0.00 O ATOM 41 CB ARG A 3 5.386 3.175 -2.881 1.00 0.00 C ATOM 42 CG ARG A 3 5.952 1.807 -2.541 1.00 0.00 C ATOM 43 CD ARG A 3 7.398 1.666 -2.982 1.00 0.00 C ATOM 44 NE ARG A 3 7.953 0.367 -2.612 1.00 0.00 N ATOM 45 CZ ARG A 3 9.196 -0.012 -2.893 1.00 0.00 C ATOM 46 NH1 ARG A 3 10.010 0.804 -3.550 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.626 -1.208 -2.518 1.00 0.00 N ATOM 0 H ARG A 3 3.303 2.319 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 3 3.622 4.388 -2.573 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.420 3.318 -3.961 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.018 3.944 -2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.883 1.643 -1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.349 1.036 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.463 1.795 -4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.995 2.458 -2.530 1.00 0.00 H new ATOM 0 HE ARG A 3 7.353 -0.287 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.683 1.725 -3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.963 0.510 -3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.003 -1.839 -2.013 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.580 -1.498 -2.734 1.00 0.00 H new ATOM 61 N TRP A 4 1.931 2.023 -2.535 1.00 0.00 N ATOM 62 CA TRP A 4 0.968 1.125 -3.166 1.00 0.00 C ATOM 63 C TRP A 4 -0.254 0.905 -2.287 1.00 0.00 C ATOM 64 O TRP A 4 -1.384 1.132 -2.719 1.00 0.00 O ATOM 65 CB TRP A 4 1.602 -0.228 -3.531 1.00 0.00 C ATOM 66 CG TRP A 4 2.595 -0.772 -2.536 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.047 -0.183 -1.388 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.251 -2.042 -2.612 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.958 -0.995 -0.767 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.098 -2.146 -1.494 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.205 -3.097 -3.524 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.895 -3.264 -1.265 1.00 0.00 C ATOM 73 CZ3 TRP A 4 3.994 -4.209 -3.296 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.831 -4.284 -2.175 1.00 0.00 C ATOM 0 H TRP A 4 1.687 2.302 -1.585 1.00 0.00 H new ATOM 0 HA TRP A 4 0.648 1.613 -4.087 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.804 -0.960 -3.658 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.099 -0.127 -4.496 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.731 0.783 -1.024 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.453 -0.777 0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.565 -3.046 -4.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.540 -3.324 -0.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.965 -5.033 -3.993 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.438 -5.165 -2.026 1.00 0.00 H new ATOM 85 N GLN A 5 -0.029 0.464 -1.060 1.00 0.00 N ATOM 86 CA GLN A 5 -1.125 0.220 -0.138 1.00 0.00 C ATOM 87 C GLN A 5 -1.515 1.484 0.619 1.00 0.00 C ATOM 88 O GLN A 5 -1.700 1.455 1.833 1.00 0.00 O ATOM 89 CB GLN A 5 -0.768 -0.898 0.840 1.00 0.00 C ATOM 90 CG GLN A 5 -0.896 -2.291 0.244 1.00 0.00 C ATOM 91 CD GLN A 5 0.168 -2.611 -0.778 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.353 -2.666 -0.463 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.261 -2.829 -2.013 1.00 0.00 N ATOM 0 H GLN A 5 0.898 0.269 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.986 -0.092 -0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.255 -0.753 1.187 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.415 -0.825 1.714 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.849 -3.026 1.047 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.877 -2.389 -0.222 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.257 -2.771 -2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.405 -3.054 -2.752 1.00 0.00 H new ATOM 102 N TRP A 6 -1.666 2.589 -0.106 1.00 0.00 N ATOM 103 CA TRP A 6 -2.068 3.847 0.515 1.00 0.00 C ATOM 104 C TRP A 6 -3.576 3.847 0.715 1.00 0.00 C ATOM 105 O TRP A 6 -4.081 4.175 1.789 1.00 0.00 O ATOM 106 CB TRP A 6 -1.634 5.061 -0.321 1.00 0.00 C ATOM 107 CG TRP A 6 -0.990 4.719 -1.635 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.326 4.875 -1.963 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.634 4.193 -2.804 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.543 4.466 -3.257 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.644 4.046 -3.795 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.948 3.828 -3.109 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.929 3.550 -5.065 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.229 3.337 -4.370 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.223 3.202 -5.335 1.00 0.00 C ATOM 0 H TRP A 6 -1.518 2.639 -1.114 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.569 3.930 1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.507 5.685 -0.511 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.936 5.659 0.266 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.086 5.263 -1.302 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.442 4.474 -3.738 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.731 3.928 -2.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.155 3.444 -5.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.242 3.053 -4.615 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.475 2.815 -6.312 1.00 0.00 H new ATOM 126 N ARG A 7 -4.278 3.433 -0.330 1.00 0.00 N ATOM 127 CA ARG A 7 -5.727 3.326 -0.309 1.00 0.00 C ATOM 128 C ARG A 7 -6.099 1.851 -0.290 1.00 0.00 C ATOM 129 O ARG A 7 -6.956 1.412 0.477 1.00 0.00 O ATOM 130 CB ARG A 7 -6.329 4.005 -1.542 1.00 0.00 C ATOM 131 CG ARG A 7 -5.954 5.474 -1.699 1.00 0.00 C ATOM 132 CD ARG A 7 -6.566 6.343 -0.609 1.00 0.00 C ATOM 133 NE ARG A 7 -5.920 6.151 0.686 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.301 6.771 1.799 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.320 7.620 1.774 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.662 6.543 2.939 1.00 0.00 N ATOM 0 H ARG A 7 -3.856 3.161 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.122 3.823 0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.009 3.464 -2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.415 3.923 -1.493 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.869 5.575 -1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.286 5.830 -2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.489 7.391 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.628 6.114 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.132 5.505 0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.814 7.799 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.610 8.094 2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.877 5.892 2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.955 7.019 3.792 1.00 0.00 H new ATOM 150 N MET A 8 -5.412 1.095 -1.141 1.00 0.00 N ATOM 151 CA MET A 8 -5.606 -0.344 -1.252 1.00 0.00 C ATOM 152 C MET A 8 -4.653 -1.082 -0.313 1.00 0.00 C ATOM 153 O MET A 8 -3.754 -1.792 -0.760 1.00 0.00 O ATOM 154 CB MET A 8 -5.379 -0.791 -2.697 1.00 0.00 C ATOM 155 CG MET A 8 -4.092 -0.258 -3.306 1.00 0.00 C ATOM 156 SD MET A 8 -3.859 -0.784 -5.015 1.00 0.00 S ATOM 157 CE MET A 8 -3.787 -2.562 -4.818 1.00 0.00 C ATOM 0 H MET A 8 -4.703 1.466 -1.774 1.00 0.00 H new ATOM 0 HA MET A 8 -6.630 -0.585 -0.965 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.364 -1.880 -2.733 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.222 -0.464 -3.306 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.099 0.831 -3.263 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.245 -0.595 -2.708 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.320 -3.007 -5.697 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.200 -2.807 -3.933 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.797 -2.957 -4.704 1.00 0.00 H new ATOM 167 N LYS A 9 -4.845 -0.880 0.987 1.00 0.00 N ATOM 168 CA LYS A 9 -4.001 -1.496 2.011 1.00 0.00 C ATOM 169 C LYS A 9 -4.240 -3.001 2.127 1.00 0.00 C ATOM 170 O LYS A 9 -4.591 -3.499 3.197 1.00 0.00 O ATOM 171 CB LYS A 9 -4.250 -0.829 3.366 1.00 0.00 C ATOM 172 CG LYS A 9 -4.186 0.691 3.320 1.00 0.00 C ATOM 173 CD LYS A 9 -4.281 1.304 4.708 1.00 0.00 C ATOM 174 CE LYS A 9 -3.114 0.885 5.590 1.00 0.00 C ATOM 175 NZ LYS A 9 -3.185 1.506 6.942 1.00 0.00 N ATOM 0 H LYS A 9 -5.586 -0.288 1.361 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.964 -1.348 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.230 -1.132 3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.513 -1.194 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.253 1.001 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.998 1.070 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.303 2.391 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.218 1.001 5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.106 -0.200 5.690 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.177 1.168 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.372 1.194 7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.166 2.542 6.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.067 1.216 7.411 1.00 0.00 H new ATOM 189 N LYS A 10 -4.036 -3.724 1.031 1.00 0.00 N ATOM 190 CA LYS A 10 -4.218 -5.168 1.032 1.00 0.00 C ATOM 191 C LYS A 10 -2.960 -5.864 1.543 1.00 0.00 C ATOM 192 O LYS A 10 -3.027 -6.732 2.414 1.00 0.00 O ATOM 193 CB LYS A 10 -4.573 -5.669 -0.372 1.00 0.00 C ATOM 194 CG LYS A 10 -3.557 -5.287 -1.439 1.00 0.00 C ATOM 195 CD LYS A 10 -3.958 -5.813 -2.810 1.00 0.00 C ATOM 196 CE LYS A 10 -3.995 -7.334 -2.840 1.00 0.00 C ATOM 197 NZ LYS A 10 -4.394 -7.853 -4.178 1.00 0.00 N ATOM 0 H LYS A 10 -3.746 -3.334 0.134 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.044 -5.409 1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.667 -6.755 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.548 -5.271 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.461 -4.202 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.578 -5.684 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.939 -5.420 -3.078 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.254 -5.451 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.013 -7.726 -2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.695 -7.695 -2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.407 -8.893 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.342 -7.499 -4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.712 -7.530 -4.893 1.00 0.00 H new ATOM 211 N LEU A 11 -1.812 -5.468 1.000 1.00 0.00 N ATOM 212 CA LEU A 11 -0.532 -6.040 1.403 1.00 0.00 C ATOM 213 C LEU A 11 0.032 -5.293 2.606 1.00 0.00 C ATOM 214 O LEU A 11 0.965 -5.756 3.262 1.00 0.00 O ATOM 215 CB LEU A 11 0.463 -6.000 0.240 1.00 0.00 C ATOM 216 CG LEU A 11 1.807 -6.684 0.507 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.608 -8.161 0.810 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.739 -6.506 -0.681 1.00 0.00 C ATOM 0 H LEU A 11 -1.743 -4.751 0.278 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.695 -7.080 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.001 -6.469 -0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.649 -4.958 -0.022 1.00 0.00 H new ATOM 0 HG LEU A 11 2.263 -6.214 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.575 -8.628 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.977 -8.270 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.129 -8.646 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.690 -6.998 -0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.286 -6.949 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.910 -5.443 -0.853 1.00 0.00 H new ATOM 230 N GLY A 12 -0.543 -4.128 2.880 1.00 0.00 N ATOM 231 CA GLY A 12 -0.094 -3.311 3.995 1.00 0.00 C ATOM 232 C GLY A 12 1.206 -2.594 3.692 1.00 0.00 C ATOM 233 O GLY A 12 2.016 -2.349 4.587 1.00 0.00 O ATOM 0 H GLY A 12 -1.317 -3.731 2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.863 -2.578 4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.037 -3.941 4.875 1.00 0.00 H new ATOM 237 N CYS A 13 1.390 -2.258 2.419 1.00 0.00 N ATOM 238 CA CYS A 13 2.579 -1.559 1.944 1.00 0.00 C ATOM 239 C CYS A 13 3.843 -2.145 2.554 1.00 0.00 C ATOM 240 O CYS A 13 4.879 -2.164 1.856 1.00 0.00 O ATOM 241 CB CYS A 13 2.481 -0.061 2.235 1.00 0.00 C ATOM 242 SG CYS A 13 2.862 0.412 3.952 1.00 0.00 S ATOM 0 H CYS A 13 0.714 -2.464 1.684 1.00 0.00 H new ATOM 0 HA CYS A 13 2.636 -1.695 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.161 0.469 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.472 0.276 1.996 1.00 0.00 H new HETATM 246 N NH2 A 14 4.221 -3.359 2.180 1.00 0.00 N TER 249 NH2 A 14