USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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 X(o=0,f=-0.38) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.561 1.008 -2.199 1.00 42.20 C HETATM 2 O ACE A 0 0.354 0.986 -2.441 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.162 0.067 -1.175 1.00 12.45 C HETATM 0 H1 ACE A 0 2.910 -0.564 -1.655 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.632 0.646 -0.380 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.377 -0.559 -0.752 1.00 12.45 H new ATOM 6 N TRP A 1 2.404 1.840 -2.802 1.00 30.03 N ATOM 7 CA TRP A 1 1.948 2.795 -3.806 1.00 73.11 C ATOM 8 C TRP A 1 2.027 2.194 -5.204 1.00 52.10 C ATOM 9 O TRP A 1 2.253 0.994 -5.364 1.00 21.51 O ATOM 10 CB TRP A 1 2.786 4.073 -3.738 1.00 0.05 C ATOM 11 CG TRP A 1 3.021 4.558 -2.340 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.078 4.752 -1.371 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.278 4.910 -1.755 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.675 5.204 -0.218 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.024 5.309 -0.428 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.595 4.926 -2.222 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.039 5.719 0.433 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.601 5.333 -1.366 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.319 5.724 -0.051 1.00 34.22 C ATOM 0 H TRP A 1 3.406 1.872 -2.613 1.00 30.03 H new ATOM 0 HA TRP A 1 0.907 3.039 -3.595 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.748 3.894 -4.219 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.286 4.857 -4.307 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.019 4.576 -1.493 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.192 5.425 0.652 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.823 4.626 -3.234 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.824 6.022 1.447 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.622 5.350 -1.717 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.128 6.036 0.594 1.00 34.22 H new ATOM 30 N LYS A 2 1.838 3.034 -6.215 1.00 24.10 N ATOM 31 CA LYS A 2 1.889 2.587 -7.603 1.00 50.50 C ATOM 32 C LYS A 2 3.262 2.852 -8.210 1.00 32.35 C ATOM 33 O LYS A 2 3.946 3.806 -7.836 1.00 54.50 O ATOM 34 CB LYS A 2 0.810 3.291 -8.427 1.00 32.41 C ATOM 35 CG LYS A 2 0.748 2.827 -9.873 1.00 4.13 C ATOM 36 CD LYS A 2 -0.422 3.456 -10.610 1.00 41.14 C ATOM 37 CE LYS A 2 -0.862 2.600 -11.788 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.171 1.938 -11.535 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.648 4.029 -6.100 1.00 24.10 H new ATOM 0 HA LYS A 2 1.706 1.513 -7.619 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.160 3.123 -7.959 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.992 4.365 -8.407 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.679 3.084 -10.379 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.658 1.741 -9.904 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.258 3.589 -9.923 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.140 4.448 -10.964 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.936 3.221 -12.681 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.105 1.842 -11.989 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.435 1.364 -12.361 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.094 1.325 -10.698 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.899 2.661 -11.369 1.00 64.30 H new ATOM 52 N THR A 3 3.662 2.002 -9.151 1.00 41.33 N ATOM 53 CA THR A 3 4.954 2.146 -9.812 1.00 30.24 C ATOM 54 C THR A 3 4.806 2.094 -11.328 1.00 65.04 C ATOM 55 O THR A 3 4.278 1.126 -11.876 1.00 55.11 O ATOM 56 CB THR A 3 5.937 1.047 -9.366 1.00 4.10 C ATOM 57 OG1 THR A 3 5.985 0.983 -7.936 1.00 12.45 O ATOM 58 CG2 THR A 3 7.331 1.312 -9.914 1.00 64.14 C ATOM 0 H THR A 3 3.110 1.207 -9.473 1.00 41.33 H new ATOM 0 HA THR A 3 5.351 3.119 -9.522 1.00 30.24 H new ATOM 0 HB THR A 3 5.584 0.094 -9.760 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.611 0.281 -7.661 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.007 0.523 -9.586 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.296 1.330 -11.003 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.690 2.273 -9.546 1.00 64.14 H new ATOM 66 N ILE A 4 5.274 3.140 -12.000 1.00 32.41 N ATOM 67 CA ILE A 4 5.195 3.212 -13.453 1.00 71.33 C ATOM 68 C ILE A 4 6.402 3.941 -14.033 1.00 71.42 C ATOM 69 O ILE A 4 6.710 5.066 -13.641 1.00 52.21 O ATOM 70 CB ILE A 4 3.910 3.926 -13.911 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.686 3.303 -13.236 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.778 3.858 -15.426 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.385 3.984 -13.598 1.00 11.41 C ATOM 0 H ILE A 4 5.712 3.950 -11.561 1.00 32.41 H new ATOM 0 HA ILE A 4 5.182 2.186 -13.820 1.00 71.33 H new ATOM 0 HB ILE A 4 3.969 4.974 -13.617 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.625 2.250 -13.512 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.818 3.341 -12.155 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.865 4.367 -15.735 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.638 4.343 -15.888 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.737 2.815 -15.741 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.560 3.490 -13.084 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.426 5.031 -13.296 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.230 3.923 -14.675 1.00 11.41 H new HETATM 85 OH ALY A 5 7.333 8.115 -14.510 1.00 71.41 O HETATM 86 CH ALY A 5 6.186 8.603 -14.784 1.00 73.10 C HETATM 87 CH3 ALY A 5 5.422 9.540 -13.881 1.00 54.04 C HETATM 88 NZ ALY A 5 5.577 8.277 -15.974 1.00 74.31 N HETATM 89 CE ALY A 5 5.294 6.856 -16.316 1.00 73.32 C HETATM 90 CD ALY A 5 6.066 6.402 -17.545 1.00 4.00 C HETATM 91 CG ALY A 5 6.740 5.058 -17.310 1.00 51.03 C HETATM 92 CB ALY A 5 7.888 5.181 -16.317 1.00 4.03 C HETATM 93 CA ALY A 5 8.256 3.874 -15.611 1.00 22.15 C HETATM 94 N ALY A 5 7.083 3.290 -14.973 1.00 52.44 N HETATM 95 C ALY A 5 9.368 4.119 -14.601 1.00 64.41 C HETATM 96 O ALY A 5 10.108 5.097 -14.701 1.00 22.13 O HETATM 0 HH33 ALY A 5 5.229 9.049 -12.927 1.00 54.04 H new HETATM 0 HH32 ALY A 5 6.009 10.443 -13.712 1.00 54.04 H new HETATM 0 HH31 ALY A 5 4.475 9.806 -14.350 1.00 54.04 H new HETATM 0 HZ ALY A 5 5.317 9.016 -16.628 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.115 4.666 -18.256 1.00 51.03 H new HETATM 0 HG2 ALY A 5 6.008 4.342 -16.936 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.226 6.731 -16.492 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.554 6.221 -15.469 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.818 7.148 -17.801 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.388 6.328 -18.396 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.620 3.163 -16.352 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.624 5.924 -15.565 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.767 5.557 -16.841 1.00 4.03 H new ATOM 111 N GLY A 6 9.483 3.224 -13.626 1.00 64.00 N ATOM 112 CA GLY A 6 10.509 3.360 -12.609 1.00 32.22 C ATOM 113 C GLY A 6 10.497 4.728 -11.953 1.00 52.31 C ATOM 114 O GLY A 6 11.521 5.411 -11.913 1.00 62.33 O ATOM 0 H GLY A 6 8.883 2.406 -13.522 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.365 2.594 -11.847 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.487 3.184 -13.058 1.00 32.22 H new HETATM 118 OH ALY A 7 11.310 12.235 -13.880 1.00 24.43 O HETATM 119 CH ALY A 7 10.964 11.471 -14.842 1.00 45.23 C HETATM 120 CH3 ALY A 7 10.211 11.933 -16.066 1.00 32.54 C HETATM 121 NZ ALY A 7 11.282 10.134 -14.792 1.00 71.34 N HETATM 122 CE ALY A 7 10.268 9.128 -14.372 1.00 32.52 C HETATM 123 CD ALY A 7 10.698 8.379 -13.119 1.00 55.42 C HETATM 124 CG ALY A 7 9.741 8.636 -11.964 1.00 5.32 C HETATM 125 CB ALY A 7 8.755 7.486 -11.795 1.00 23.04 C HETATM 126 CA ALY A 7 9.195 6.422 -10.788 1.00 23.31 C HETATM 127 N ALY A 7 9.338 5.128 -11.442 1.00 32.41 N HETATM 128 C ALY A 7 8.202 6.350 -9.636 1.00 65.54 C HETATM 129 O ALY A 7 7.221 5.609 -9.692 1.00 20.35 O HETATM 0 HH33 ALY A 7 9.252 12.356 -15.765 1.00 32.54 H new HETATM 0 HH32 ALY A 7 10.795 12.692 -16.587 1.00 32.54 H new HETATM 0 HH31 ALY A 7 10.042 11.086 -16.730 1.00 32.54 H new HETATM 0 HZ ALY A 7 12.222 9.829 -15.045 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.195 9.563 -12.141 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.308 8.770 -11.043 1.00 5.32 H new HETATM 0 HE3 ALY A 7 10.105 8.417 -15.182 1.00 32.52 H new HETATM 0 HE2 ALY A 7 9.316 9.627 -14.188 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.704 8.688 -12.836 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.740 7.310 -13.328 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.168 6.699 -10.383 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.600 7.011 -12.764 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.793 7.891 -11.481 1.00 23.04 H new ATOM 144 N THR A 8 8.462 7.126 -8.587 1.00 22.11 N ATOM 145 CA THR A 8 7.591 7.150 -7.420 1.00 25.22 C ATOM 146 C THR A 8 6.777 8.437 -7.367 1.00 43.01 C ATOM 147 O THR A 8 6.846 9.263 -8.276 1.00 74.23 O ATOM 148 CB THR A 8 8.399 7.014 -6.114 1.00 3.42 C ATOM 149 OG1 THR A 8 9.732 6.580 -6.406 1.00 13.10 O ATOM 150 CG2 THR A 8 7.734 6.026 -5.167 1.00 53.44 C ATOM 0 H THR A 8 9.270 7.746 -8.523 1.00 22.11 H new ATOM 0 HA THR A 8 6.915 6.300 -7.513 1.00 25.22 H new ATOM 0 HB THR A 8 8.433 7.990 -5.630 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.239 6.498 -5.572 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.322 5.946 -4.253 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.730 6.374 -4.924 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.673 5.048 -5.645 1.00 53.44 H new ATOM 158 N TRP A 9 6.006 8.601 -6.298 1.00 71.44 N ATOM 159 CA TRP A 9 5.177 9.789 -6.128 1.00 31.23 C ATOM 160 C TRP A 9 4.415 9.737 -4.808 1.00 71.24 C ATOM 161 O TRP A 9 4.186 10.765 -4.172 1.00 51.54 O ATOM 162 CB TRP A 9 4.197 9.923 -7.294 1.00 74.52 C ATOM 163 CG TRP A 9 3.559 8.625 -7.685 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.587 7.950 -7.002 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.848 7.845 -8.850 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.256 6.797 -7.671 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.014 6.710 -8.809 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.727 7.996 -9.925 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.038 5.734 -9.801 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.750 7.025 -10.908 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.909 5.906 -10.842 1.00 10.22 C ATOM 0 H TRP A 9 5.938 7.926 -5.536 1.00 71.44 H new ATOM 0 HA TRP A 9 5.832 10.660 -6.112 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.418 10.636 -7.024 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.722 10.336 -8.155 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.144 8.275 -6.072 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.559 6.116 -7.370 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.377 8.856 -9.987 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.391 4.871 -9.751 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.428 7.130 -11.742 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.949 5.166 -11.627 1.00 10.22 H new ATOM 182 N ARG A 10 4.026 8.532 -4.402 1.00 15.41 N ATOM 183 CA ARG A 10 3.287 8.347 -3.159 1.00 63.43 C ATOM 184 C ARG A 10 1.928 9.036 -3.226 1.00 23.11 C ATOM 185 O ARG A 10 1.837 10.263 -3.181 1.00 2.32 O ATOM 186 CB ARG A 10 4.090 8.895 -1.978 1.00 14.11 C ATOM 187 CG ARG A 10 3.547 8.473 -0.623 1.00 21.01 C ATOM 188 CD ARG A 10 2.766 9.597 0.039 1.00 75.32 C ATOM 189 NE ARG A 10 2.801 9.503 1.496 1.00 11.51 N ATOM 190 CZ ARG A 10 2.181 10.357 2.303 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.479 11.362 1.796 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 2.259 10.206 3.618 1.00 54.31 N ATOM 0 H ARG A 10 4.210 7.670 -4.916 1.00 15.41 H new ATOM 0 HA ARG A 10 3.126 7.278 -3.017 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.124 8.560 -2.066 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.102 9.984 -2.032 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.902 7.602 -0.743 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.372 8.172 0.023 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.178 10.557 -0.272 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.731 9.569 -0.301 1.00 75.32 H new ATOM 0 HE ARG A 10 3.331 8.740 1.917 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.415 11.480 0.785 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.004 12.017 2.417 1.00 42.42 H new ATOM 0 HH21 ARG A 10 2.796 9.433 4.012 1.00 54.31 H new ATOM 0 HH22 ARG A 10 1.782 10.863 4.236 1.00 54.31 H new ATOM 206 N THR A 11 0.870 8.237 -3.335 1.00 21.04 N ATOM 207 CA THR A 11 -0.485 8.768 -3.411 1.00 13.24 C ATOM 208 C THR A 11 -1.270 8.453 -2.143 1.00 61.00 C ATOM 209 O THR A 11 -2.034 9.285 -1.652 1.00 23.33 O ATOM 210 CB THR A 11 -1.244 8.200 -4.625 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.631 8.544 -4.540 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.095 6.688 -4.698 1.00 25.31 C ATOM 0 H THR A 11 0.926 7.219 -3.373 1.00 21.04 H new ATOM 0 HA THR A 11 -0.395 9.849 -3.521 1.00 13.24 H new ATOM 0 HB THR A 11 -0.817 8.635 -5.528 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.106 8.181 -5.316 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.640 6.310 -5.563 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.040 6.430 -4.792 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.498 6.238 -3.791 1.00 25.31 H new HETATM 220 OH ALY A 12 -7.101 5.397 -3.225 1.00 21.22 O HETATM 221 CH ALY A 12 -7.661 5.160 -2.101 1.00 50.10 C HETATM 222 CH3 ALY A 12 -8.867 4.270 -1.923 1.00 3.33 C HETATM 223 NZ ALY A 12 -7.156 5.735 -0.958 1.00 74.43 N HETATM 224 CE ALY A 12 -6.442 4.910 0.055 1.00 51.13 C HETATM 225 CD ALY A 12 -4.997 4.652 -0.339 1.00 60.33 C HETATM 226 CG ALY A 12 -4.161 5.920 -0.240 1.00 20.32 C HETATM 227 CB ALY A 12 -2.733 5.679 -0.711 1.00 13.54 C HETATM 228 CA ALY A 12 -1.765 6.823 -0.404 1.00 43.22 C HETATM 229 N ALY A 12 -1.076 7.249 -1.615 1.00 1.51 N HETATM 230 C ALY A 12 -0.775 6.396 0.671 1.00 42.35 C HETATM 231 O ALY A 12 0.432 6.602 0.535 1.00 11.43 O HETATM 0 HH33 ALY A 12 -9.700 4.665 -2.504 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -8.630 3.263 -2.267 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -9.143 4.238 -0.869 1.00 3.33 H new HETATM 0 HZ ALY A 12 -7.272 6.736 -0.803 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.152 6.272 0.791 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.617 6.707 -0.841 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -6.960 3.959 0.179 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -6.470 5.416 1.020 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -4.959 4.268 -1.358 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -4.573 3.883 0.307 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.332 7.674 -0.027 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.743 5.506 -1.787 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.359 4.768 -0.245 1.00 13.54 H new ATOM 246 N GLN A 13 -1.291 5.802 1.742 1.00 43.14 N ATOM 247 CA GLN A 13 -0.450 5.346 2.843 1.00 11.11 C ATOM 248 C GLN A 13 -0.261 3.835 2.795 1.00 14.44 C ATOM 249 O GLN A 13 -1.003 3.085 3.430 1.00 41.43 O ATOM 250 CB GLN A 13 -1.064 5.753 4.184 1.00 72.13 C ATOM 251 CG GLN A 13 -0.809 7.205 4.555 1.00 34.30 C ATOM 252 CD GLN A 13 -1.402 7.577 5.900 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.488 7.121 6.259 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.690 8.407 6.652 1.00 22.21 N ATOM 0 H GLN A 13 -2.287 5.625 1.871 1.00 43.14 H new ATOM 0 HA GLN A 13 0.527 5.819 2.740 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.139 5.579 4.149 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.662 5.111 4.968 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.265 7.388 4.573 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.230 7.852 3.785 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.205 8.760 6.314 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -1.038 8.691 7.568 1.00 22.21 H new ATOM 263 N CYS A 14 0.735 3.391 2.035 1.00 74.43 N ATOM 264 CA CYS A 14 1.022 1.968 1.902 1.00 61.11 C ATOM 265 C CYS A 14 1.158 1.310 3.272 1.00 74.43 C ATOM 266 O CYS A 14 1.663 0.193 3.387 1.00 21.50 O ATOM 267 CB CYS A 14 2.304 1.758 1.094 1.00 32.13 C ATOM 268 SG CYS A 14 2.300 0.252 0.070 1.00 52.11 S ATOM 0 H CYS A 14 1.358 3.998 1.501 1.00 74.43 H new ATOM 0 HA CYS A 14 0.188 1.503 1.376 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.460 2.623 0.449 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.150 1.716 1.780 1.00 32.13 H new HETATM 273 N NH2 A 15 0.739 1.932 4.322 1.00 0.00 N TER 275 NH2 A 15