USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 138 hydrogens (45 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 NoAdj-H: A 5 ALY H2 : A 5 ALY N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 5 ALY H : A 5 ALY N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 7 ALY H2 : A 7 ALY N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 ALY H : A 7 ALY N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 12 ALY H2 : A 12 ALY N : A 11 THR C :(H bumps) USER MOD NoAdj-H: A 12 ALY H : A 12 ALY N : A 11 THR C :(H bumps) USER MOD Single : A 2 LYS NZ :NH3+ -105:sc= 0 (180deg=-0.396) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.388 K(o=-0.39,f=-0.9) USER MOD Single : A 14 CYS SG : rot 157:sc= -32.2! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.489 0.944 -2.268 1.00 42.20 C HETATM 2 O ACE A 0 0.289 0.919 -2.540 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.068 -0.012 -1.244 1.00 12.45 C HETATM 0 H1 ACE A 0 2.831 -0.631 -1.715 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.515 0.556 -0.428 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.275 -0.649 -0.852 1.00 12.45 H new ATOM 6 N TRP A 1 2.343 1.787 -2.837 1.00 30.03 N ATOM 7 CA TRP A 1 1.909 2.756 -3.836 1.00 73.11 C ATOM 8 C TRP A 1 1.989 2.165 -5.239 1.00 52.10 C ATOM 9 O TRP A 1 2.200 0.964 -5.406 1.00 21.51 O ATOM 10 CB TRP A 1 2.762 4.023 -3.753 1.00 0.05 C ATOM 11 CG TRP A 1 2.992 4.494 -2.349 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.044 4.696 -1.388 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.250 4.824 -1.751 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.636 5.132 -0.227 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.988 5.218 -0.424 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.571 4.824 -2.205 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.000 5.608 0.450 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.574 5.212 -1.337 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.285 5.598 -0.022 1.00 34.22 C ATOM 0 H TRP A 1 3.340 1.819 -2.624 1.00 30.03 H new ATOM 0 HA TRP A 1 0.870 3.012 -3.629 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.725 3.836 -4.228 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.276 4.817 -4.320 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.984 4.537 -1.521 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.148 5.355 0.640 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.804 4.526 -3.216 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.779 5.908 1.464 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.599 5.218 -1.679 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.092 5.894 0.632 1.00 34.22 H new ATOM 30 N LYS A 2 1.820 3.015 -6.245 1.00 24.10 N ATOM 31 CA LYS A 2 1.875 2.578 -7.636 1.00 50.50 C ATOM 32 C LYS A 2 3.248 2.852 -8.239 1.00 32.35 C ATOM 33 O LYS A 2 3.933 3.798 -7.847 1.00 54.50 O ATOM 34 CB LYS A 2 0.794 3.284 -8.457 1.00 32.41 C ATOM 35 CG LYS A 2 0.738 2.831 -9.906 1.00 4.13 C ATOM 36 CD LYS A 2 -0.471 3.405 -10.623 1.00 41.14 C ATOM 37 CE LYS A 2 -0.355 4.912 -10.794 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.068 5.649 -9.714 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.643 4.012 -6.124 1.00 24.10 H new ATOM 0 HA LYS A 2 1.696 1.503 -7.660 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.176 3.108 -7.992 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.971 4.359 -8.428 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.648 3.140 -10.420 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.703 1.742 -9.947 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -0.573 2.934 -11.601 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.374 3.170 -10.060 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.697 5.197 -10.795 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.765 5.200 -11.762 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.954 6.043 -10.089 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -1.282 4.998 -8.932 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -0.466 6.422 -9.365 1.00 64.30 H new ATOM 52 N THR A 3 3.647 2.020 -9.196 1.00 41.33 N ATOM 53 CA THR A 3 4.938 2.173 -9.854 1.00 30.24 C ATOM 54 C THR A 3 4.790 2.143 -11.371 1.00 65.04 C ATOM 55 O THR A 3 4.242 1.193 -11.931 1.00 55.11 O ATOM 56 CB THR A 3 5.922 1.071 -9.422 1.00 4.10 C ATOM 57 OG1 THR A 3 5.942 0.962 -7.995 1.00 12.45 O ATOM 58 CG2 THR A 3 7.324 1.366 -9.934 1.00 64.14 C ATOM 0 H THR A 3 3.093 1.232 -9.533 1.00 41.33 H new ATOM 0 HA THR A 3 5.334 3.142 -9.551 1.00 30.24 H new ATOM 0 HB THR A 3 5.587 0.127 -9.852 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.569 0.257 -7.729 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.002 0.574 -9.616 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.311 1.417 -11.023 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.666 2.319 -9.530 1.00 64.14 H new ATOM 66 N ILE A 4 5.282 3.186 -12.029 1.00 32.41 N ATOM 67 CA ILE A 4 5.205 3.276 -13.483 1.00 71.33 C ATOM 68 C ILE A 4 6.426 3.989 -14.054 1.00 71.42 C ATOM 69 O ILE A 4 6.778 5.086 -13.619 1.00 52.21 O ATOM 70 CB ILE A 4 3.934 4.018 -13.934 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.697 3.401 -13.277 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.808 3.980 -15.450 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.409 4.116 -13.622 1.00 11.41 C ATOM 0 H ILE A 4 5.738 3.980 -11.580 1.00 32.41 H new ATOM 0 HA ILE A 4 5.173 2.254 -13.862 1.00 71.33 H new ATOM 0 HB ILE A 4 4.009 5.059 -13.621 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.616 2.357 -13.581 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.829 3.408 -12.195 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.904 4.509 -15.753 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.677 4.460 -15.899 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.752 2.944 -15.785 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.575 3.624 -13.122 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.469 5.153 -13.293 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.254 4.086 -14.700 1.00 11.41 H new HETATM 85 OH ALY A 5 6.335 8.195 -13.557 1.00 71.41 O HETATM 86 CH ALY A 5 5.638 8.640 -14.530 1.00 73.10 C HETATM 87 CH3 ALY A 5 4.481 9.598 -14.379 1.00 54.04 C HETATM 88 NZ ALY A 5 5.932 8.241 -15.813 1.00 74.31 N HETATM 89 CE ALY A 5 5.348 6.992 -16.372 1.00 73.32 C HETATM 90 CD ALY A 5 6.108 6.508 -17.599 1.00 4.00 C HETATM 91 CG ALY A 5 6.746 5.149 -17.354 1.00 51.03 C HETATM 92 CB ALY A 5 7.898 5.249 -16.363 1.00 4.03 C HETATM 93 CA ALY A 5 8.249 3.931 -15.667 1.00 22.15 C HETATM 94 N ALY A 5 7.068 3.359 -15.033 1.00 52.44 N HETATM 95 C ALY A 5 9.365 4.155 -14.655 1.00 64.41 C HETATM 96 O ALY A 5 10.113 5.127 -14.744 1.00 22.13 O HETATM 0 HH33 ALY A 5 3.715 9.147 -13.748 1.00 54.04 H new HETATM 0 HH32 ALY A 5 4.831 10.522 -13.919 1.00 54.04 H new HETATM 0 HH31 ALY A 5 4.060 9.818 -15.360 1.00 54.04 H new HETATM 0 HZ ALY A 5 6.557 8.807 -16.387 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.109 4.740 -18.297 1.00 51.03 H new HETATM 0 HG2 ALY A 5 5.996 4.456 -16.974 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.305 7.166 -16.637 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.358 6.214 -15.609 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.879 7.232 -17.861 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.428 6.445 -18.449 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.604 3.220 -16.413 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.646 5.990 -15.605 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.781 5.616 -16.886 1.00 4.03 H new ATOM 111 N GLY A 6 9.472 3.246 -13.691 1.00 64.00 N ATOM 112 CA GLY A 6 10.500 3.361 -12.673 1.00 32.22 C ATOM 113 C GLY A 6 10.501 4.721 -12.002 1.00 52.31 C ATOM 114 O GLY A 6 11.516 5.417 -11.997 1.00 62.33 O ATOM 0 H GLY A 6 8.865 2.432 -13.597 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.349 2.588 -11.920 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.476 3.181 -13.124 1.00 32.22 H new HETATM 118 OH ALY A 7 11.977 11.208 -14.815 1.00 24.43 O HETATM 119 CH ALY A 7 11.752 10.341 -15.726 1.00 45.23 C HETATM 120 CH3 ALY A 7 12.441 10.322 -17.070 1.00 32.54 C HETATM 121 NZ ALY A 7 10.829 9.346 -15.502 1.00 71.34 N HETATM 122 CE ALY A 7 9.983 9.357 -14.277 1.00 32.52 C HETATM 123 CD ALY A 7 10.585 8.513 -13.163 1.00 55.42 C HETATM 124 CG ALY A 7 9.772 8.625 -11.882 1.00 5.32 C HETATM 125 CB ALY A 7 8.793 7.467 -11.745 1.00 23.04 C HETATM 126 CA ALY A 7 9.231 6.383 -10.758 1.00 23.31 C HETATM 127 N ALY A 7 9.360 5.099 -11.434 1.00 32.41 N HETATM 128 C ALY A 7 8.245 6.300 -9.601 1.00 65.54 C HETATM 129 O ALY A 7 7.295 5.517 -9.635 1.00 20.35 O HETATM 0 HH33 ALY A 7 12.236 11.254 -17.597 1.00 32.54 H new HETATM 0 HH32 ALY A 7 13.516 10.216 -16.926 1.00 32.54 H new HETATM 0 HH31 ALY A 7 12.069 9.483 -17.658 1.00 32.54 H new HETATM 0 HZ ALY A 7 10.723 8.593 -16.182 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.226 9.568 -11.877 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.443 8.640 -11.023 1.00 5.32 H new HETATM 0 HE3 ALY A 7 8.989 8.982 -14.519 1.00 32.52 H new HETATM 0 HE2 ALY A 7 9.861 10.383 -13.929 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.610 8.833 -12.975 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.630 7.470 -13.478 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.209 6.646 -10.354 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.648 7.012 -12.725 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.826 7.860 -11.429 1.00 23.04 H new ATOM 144 N THR A 8 8.476 7.110 -8.573 1.00 22.11 N ATOM 145 CA THR A 8 7.608 7.128 -7.402 1.00 25.22 C ATOM 146 C THR A 8 6.799 8.419 -7.335 1.00 43.01 C ATOM 147 O THR A 8 6.873 9.255 -8.236 1.00 74.23 O ATOM 148 CB THR A 8 8.417 6.975 -6.101 1.00 3.42 C ATOM 149 OG1 THR A 8 9.783 6.668 -6.406 1.00 13.10 O ATOM 150 CG2 THR A 8 7.830 5.879 -5.224 1.00 53.44 C ATOM 0 H THR A 8 9.258 7.763 -8.528 1.00 22.11 H new ATOM 0 HA THR A 8 6.928 6.282 -7.501 1.00 25.22 H new ATOM 0 HB THR A 8 8.370 7.918 -5.557 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.291 6.574 -5.573 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.418 5.790 -4.311 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.800 6.129 -4.969 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.850 4.932 -5.763 1.00 53.44 H new ATOM 158 N TRP A 9 6.030 8.574 -6.265 1.00 71.44 N ATOM 159 CA TRP A 9 5.208 9.765 -6.081 1.00 31.23 C ATOM 160 C TRP A 9 4.446 9.703 -4.762 1.00 71.24 C ATOM 161 O TRP A 9 4.223 10.726 -4.114 1.00 51.54 O ATOM 162 CB TRP A 9 4.227 9.917 -7.244 1.00 74.52 C ATOM 163 CG TRP A 9 3.579 8.627 -7.647 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.602 7.954 -6.969 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.863 7.855 -8.819 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.261 6.809 -7.650 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.020 6.726 -8.787 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.744 8.007 -9.891 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.037 5.756 -9.786 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.760 7.044 -10.882 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.910 5.931 -10.826 1.00 10.22 C ATOM 0 H TRP A 9 5.958 7.891 -5.511 1.00 71.44 H new ATOM 0 HA TRP A 9 5.869 10.631 -6.056 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.453 10.633 -6.966 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.754 10.334 -8.102 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.162 8.274 -6.036 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.557 6.132 -7.356 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.402 8.862 -9.945 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.385 4.896 -9.742 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.440 7.151 -11.715 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.944 5.198 -11.618 1.00 10.22 H new ATOM 182 N ARG A 10 4.051 8.496 -4.369 1.00 15.41 N ATOM 183 CA ARG A 10 3.313 8.302 -3.127 1.00 63.43 C ATOM 184 C ARG A 10 1.956 8.998 -3.185 1.00 23.11 C ATOM 185 O ARG A 10 1.872 10.226 -3.124 1.00 2.32 O ATOM 186 CB ARG A 10 4.119 8.832 -1.940 1.00 14.11 C ATOM 187 CG ARG A 10 3.574 8.399 -0.589 1.00 21.01 C ATOM 188 CD ARG A 10 2.809 9.524 0.089 1.00 75.32 C ATOM 189 NE ARG A 10 1.636 9.033 0.808 1.00 11.51 N ATOM 190 CZ ARG A 10 0.808 9.819 1.486 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.021 11.127 1.536 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 -0.239 9.298 2.114 1.00 54.31 N ATOM 0 H ARG A 10 4.230 7.639 -4.892 1.00 15.41 H new ATOM 0 HA ARG A 10 3.148 7.232 -2.997 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.150 8.492 -2.032 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.138 9.921 -1.982 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.918 7.538 -0.719 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.396 8.079 0.051 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.469 10.044 0.784 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.497 10.252 -0.659 1.00 75.32 H new ATOM 0 HE ARG A 10 1.442 8.032 0.788 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.823 11.532 1.053 1.00 42.42 H new ATOM 0 HH12 ARG A 10 0.383 11.728 2.058 1.00 42.42 H new ATOM 0 HH21 ARG A 10 -0.408 8.293 2.076 1.00 54.31 H new ATOM 0 HH22 ARG A 10 -0.874 9.903 2.635 1.00 54.31 H new ATOM 206 N THR A 11 0.895 8.207 -3.305 1.00 21.04 N ATOM 207 CA THR A 11 -0.457 8.747 -3.373 1.00 13.24 C ATOM 208 C THR A 11 -1.253 8.397 -2.120 1.00 61.00 C ATOM 209 O THR A 11 -2.010 9.220 -1.604 1.00 23.33 O ATOM 210 CB THR A 11 -1.210 8.221 -4.609 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.597 8.569 -4.524 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.069 6.711 -4.726 1.00 25.31 C ATOM 0 H THR A 11 0.946 7.190 -3.357 1.00 21.04 H new ATOM 0 HA THR A 11 -0.361 9.830 -3.448 1.00 13.24 H new ATOM 0 HB THR A 11 -0.774 8.682 -5.495 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.068 8.232 -5.315 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.609 6.362 -5.606 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.015 6.450 -4.820 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.482 6.237 -3.836 1.00 25.31 H new HETATM 220 OH ALY A 12 -8.499 3.242 -1.168 1.00 21.22 O HETATM 221 CH ALY A 12 -7.404 2.659 -1.471 1.00 50.10 C HETATM 222 CH3 ALY A 12 -7.065 1.238 -1.095 1.00 3.33 C HETATM 223 NZ ALY A 12 -6.448 3.343 -2.187 1.00 74.43 N HETATM 224 CE ALY A 12 -5.914 4.641 -1.692 1.00 51.13 C HETATM 225 CD ALY A 12 -4.953 4.452 -0.526 1.00 60.33 C HETATM 226 CG ALY A 12 -4.131 5.710 -0.277 1.00 20.32 C HETATM 227 CB ALY A 12 -2.704 5.545 -0.782 1.00 13.54 C HETATM 228 CA ALY A 12 -1.776 6.713 -0.442 1.00 43.22 C HETATM 229 N ALY A 12 -1.076 7.173 -1.635 1.00 1.51 N HETATM 230 C ALY A 12 -0.795 6.303 0.649 1.00 42.35 C HETATM 231 O ALY A 12 0.406 6.545 0.539 1.00 11.43 O HETATM 0 HH33 ALY A 12 -7.074 1.137 -0.010 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -7.801 0.561 -1.529 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -6.074 0.988 -1.474 1.00 3.33 H new HETATM 0 HZ ALY A 12 -6.102 2.957 -3.065 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.118 5.934 0.790 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.600 6.558 -0.775 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -6.741 5.279 -1.381 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -5.402 5.156 -2.505 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -4.287 3.615 -0.733 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -5.514 4.198 0.373 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.375 7.543 -0.067 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.727 5.418 -1.864 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.286 4.630 -0.362 1.00 13.54 H new ATOM 246 N GLN A 13 -1.316 5.681 1.702 1.00 43.14 N ATOM 247 CA GLN A 13 -0.484 5.238 2.814 1.00 11.11 C ATOM 248 C GLN A 13 -0.279 3.727 2.772 1.00 14.44 C ATOM 249 O GLN A 13 -0.996 2.974 3.430 1.00 41.43 O ATOM 250 CB GLN A 13 -1.120 5.641 4.146 1.00 72.13 C ATOM 251 CG GLN A 13 -0.598 6.958 4.695 1.00 34.30 C ATOM 252 CD GLN A 13 0.908 6.962 4.868 1.00 55.41 C ATOM 253 OE1 GLN A 13 1.520 5.922 5.112 1.00 41.13 O ATOM 254 NE2 GLN A 13 1.515 8.136 4.741 1.00 22.21 N ATOM 0 H GLN A 13 -2.309 5.473 1.808 1.00 43.14 H new ATOM 0 HA GLN A 13 0.489 5.721 2.722 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.200 5.713 4.016 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.939 4.854 4.878 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.885 7.767 4.023 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.071 7.160 5.656 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.969 8.973 4.538 1.00 22.21 H new ATOM 0 HE22 GLN A 13 2.528 8.201 4.846 1.00 22.21 H new ATOM 263 N CYS A 14 0.706 3.291 1.993 1.00 74.43 N ATOM 264 CA CYS A 14 1.006 1.870 1.864 1.00 61.11 C ATOM 265 C CYS A 14 1.179 1.223 3.234 1.00 74.43 C ATOM 266 O CYS A 14 1.725 1.833 4.154 1.00 21.50 O ATOM 267 CB CYS A 14 2.272 1.670 1.028 1.00 32.13 C ATOM 268 SG CYS A 14 2.246 0.177 -0.015 1.00 52.11 S ATOM 0 H CYS A 14 1.310 3.901 1.442 1.00 74.43 H new ATOM 0 HA CYS A 14 0.166 1.391 1.361 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.415 2.543 0.391 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.132 1.618 1.696 1.00 32.13 H new ATOM 0 HG CYS A 14 3.072 0.327 -1.008 1.00 52.11 H new HETATM 273 N NH2 A 15 0.750 0.023 3.432 1.00 0.00 N TER 275 NH2 A 15