USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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) USER MOD Single : A 14 CYS SG : rot 34:sc= -32! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.535 0.993 -2.204 1.00 42.20 C HETATM 2 O ACE A 0 0.336 0.950 -2.478 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.124 0.059 -1.165 1.00 12.45 C HETATM 0 H1 ACE A 0 2.895 -0.558 -1.626 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.562 0.644 -0.356 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.338 -0.582 -0.765 1.00 12.45 H new ATOM 6 N TRP A 1 2.380 1.840 -2.782 1.00 30.03 N ATOM 7 CA TRP A 1 1.936 2.789 -3.795 1.00 73.11 C ATOM 8 C TRP A 1 2.017 2.176 -5.189 1.00 52.10 C ATOM 9 O TRP A 1 2.237 0.974 -5.337 1.00 21.51 O ATOM 10 CB TRP A 1 2.781 4.063 -3.735 1.00 0.05 C ATOM 11 CG TRP A 1 3.012 4.556 -2.339 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.066 4.767 -1.377 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.271 4.903 -1.750 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.661 5.224 -0.224 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.013 5.315 -0.428 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.591 4.904 -2.210 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.025 5.723 0.436 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.595 5.310 -1.352 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.309 5.714 -0.041 1.00 34.22 C ATOM 0 H TRP A 1 3.376 1.888 -2.566 1.00 30.03 H new ATOM 0 HA TRP A 1 0.896 3.041 -3.589 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.744 3.875 -4.210 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.288 4.845 -4.312 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.006 4.600 -1.503 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.175 5.457 0.642 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.822 4.593 -3.218 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.806 6.035 1.446 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.618 5.316 -1.698 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.116 6.024 0.606 1.00 34.22 H new ATOM 30 N LYS A 2 1.840 3.010 -6.208 1.00 24.10 N ATOM 31 CA LYS A 2 1.894 2.550 -7.591 1.00 50.50 C ATOM 32 C LYS A 2 3.264 2.827 -8.203 1.00 32.35 C ATOM 33 O LYS A 2 3.940 3.788 -7.830 1.00 54.50 O ATOM 34 CB LYS A 2 0.806 3.234 -8.421 1.00 32.41 C ATOM 35 CG LYS A 2 0.744 2.750 -9.859 1.00 4.13 C ATOM 36 CD LYS A 2 -0.539 3.195 -10.543 1.00 41.14 C ATOM 37 CE LYS A 2 -1.040 2.147 -11.524 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.159 2.662 -12.362 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.658 4.008 -6.102 1.00 24.10 H new ATOM 0 HA LYS A 2 1.723 1.473 -7.596 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.161 3.065 -7.947 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.979 4.310 -8.416 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.603 3.133 -10.410 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.811 1.662 -9.881 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.305 3.387 -9.792 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.365 4.134 -11.069 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.220 1.831 -12.168 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -1.373 1.266 -10.976 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.473 1.918 -13.018 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.952 2.940 -11.749 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.835 3.488 -12.905 1.00 64.30 H new ATOM 52 N THR A 3 3.669 1.981 -9.145 1.00 41.33 N ATOM 53 CA THR A 3 4.958 2.136 -9.808 1.00 30.24 C ATOM 54 C THR A 3 4.805 2.089 -11.324 1.00 65.04 C ATOM 55 O THR A 3 4.268 1.126 -11.874 1.00 55.11 O ATOM 56 CB THR A 3 5.950 1.042 -9.370 1.00 4.10 C ATOM 57 OG1 THR A 3 5.980 0.953 -7.941 1.00 12.45 O ATOM 58 CG2 THR A 3 7.347 1.337 -9.895 1.00 64.14 C ATOM 0 H THR A 3 3.123 1.181 -9.466 1.00 41.33 H new ATOM 0 HA THR A 3 5.349 3.110 -9.515 1.00 30.24 H new ATOM 0 HB THR A 3 5.617 0.091 -9.786 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.611 0.254 -7.670 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.030 0.551 -9.573 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.326 1.376 -10.984 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.687 2.296 -9.504 1.00 64.14 H new ATOM 66 N ILE A 4 5.278 3.133 -11.995 1.00 32.41 N ATOM 67 CA ILE A 4 5.195 3.209 -13.448 1.00 71.33 C ATOM 68 C ILE A 4 6.402 3.938 -14.030 1.00 71.42 C ATOM 69 O ILE A 4 6.706 5.066 -13.642 1.00 52.21 O ATOM 70 CB ILE A 4 3.909 3.925 -13.902 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.685 3.289 -13.240 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.783 3.878 -15.417 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.380 3.956 -13.616 1.00 11.41 C ATOM 0 H ILE A 4 5.723 3.939 -11.555 1.00 32.41 H new ATOM 0 HA ILE A 4 5.180 2.184 -13.817 1.00 71.33 H new ATOM 0 HB ILE A 4 3.964 4.969 -13.594 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.638 2.236 -13.517 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.806 3.329 -12.157 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.869 4.388 -15.722 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.643 4.372 -15.869 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.746 2.840 -15.747 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.556 3.453 -13.110 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.406 5.003 -13.314 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.237 3.893 -14.695 1.00 11.41 H new HETATM 85 OH ALY A 5 5.690 9.067 -13.697 1.00 71.41 O HETATM 86 CH ALY A 5 5.225 8.890 -14.873 1.00 73.10 C HETATM 87 CH3 ALY A 5 3.928 9.479 -15.372 1.00 54.04 C HETATM 88 NZ ALY A 5 5.925 8.116 -15.770 1.00 74.31 N HETATM 89 CE ALY A 5 5.319 6.885 -16.346 1.00 73.32 C HETATM 90 CD ALY A 5 6.081 6.394 -17.568 1.00 4.00 C HETATM 91 CG ALY A 5 6.738 5.046 -17.306 1.00 51.03 C HETATM 92 CB ALY A 5 7.887 5.174 -16.315 1.00 4.03 C HETATM 93 CA ALY A 5 8.257 3.871 -15.606 1.00 22.15 C HETATM 94 N ALY A 5 7.085 3.287 -14.966 1.00 52.44 N HETATM 95 C ALY A 5 9.368 4.121 -14.594 1.00 64.41 C HETATM 96 O ALY A 5 10.106 5.100 -14.697 1.00 22.13 O HETATM 0 HH33 ALY A 5 3.104 9.121 -14.754 1.00 54.04 H new HETATM 0 HH32 ALY A 5 3.977 10.566 -15.317 1.00 54.04 H new HETATM 0 HH31 ALY A 5 3.764 9.175 -16.406 1.00 54.04 H new HETATM 0 HZ ALY A 5 6.869 8.389 -16.043 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.108 4.631 -18.244 1.00 51.03 H new HETATM 0 HG2 ALY A 5 5.997 4.347 -16.918 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.283 7.085 -16.620 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.303 6.101 -15.589 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.842 7.125 -17.842 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.400 6.310 -18.415 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.623 3.159 -16.346 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.623 5.919 -15.565 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.765 5.549 -16.841 1.00 4.03 H new ATOM 111 N GLY A 6 9.483 3.229 -13.615 1.00 64.00 N ATOM 112 CA GLY A 6 10.508 3.371 -12.598 1.00 32.22 C ATOM 113 C GLY A 6 10.493 4.741 -11.948 1.00 52.31 C ATOM 114 O GLY A 6 11.520 5.418 -11.889 1.00 62.33 O ATOM 0 H GLY A 6 8.884 2.410 -13.508 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.365 2.608 -11.833 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.486 3.195 -13.045 1.00 32.22 H new HETATM 118 OH ALY A 7 9.958 10.595 -17.265 1.00 24.43 O HETATM 119 CH ALY A 7 10.118 11.058 -16.086 1.00 45.23 C HETATM 120 CH3 ALY A 7 9.769 12.465 -15.671 1.00 32.54 C HETATM 121 NZ ALY A 7 10.640 10.247 -15.105 1.00 71.34 N HETATM 122 CE ALY A 7 9.785 9.241 -14.417 1.00 32.52 C HETATM 123 CD ALY A 7 10.508 8.584 -13.251 1.00 55.42 C HETATM 124 CG ALY A 7 9.693 8.683 -11.969 1.00 5.32 C HETATM 125 CB ALY A 7 8.736 7.507 -11.828 1.00 23.04 C HETATM 126 CA ALY A 7 9.181 6.450 -10.815 1.00 23.31 C HETATM 127 N ALY A 7 9.327 5.152 -11.461 1.00 32.41 N HETATM 128 C ALY A 7 8.189 6.381 -9.661 1.00 65.54 C HETATM 129 O ALY A 7 7.192 5.661 -9.725 1.00 20.35 O HETATM 0 HH33 ALY A 7 10.346 13.173 -16.265 1.00 32.54 H new HETATM 0 HH32 ALY A 7 8.705 12.639 -15.832 1.00 32.54 H new HETATM 0 HH31 ALY A 7 10.003 12.602 -14.615 1.00 32.54 H new HETATM 0 HZ ALY A 7 11.623 10.336 -14.846 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.129 9.616 -11.965 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.364 8.713 -11.111 1.00 5.32 H new HETATM 0 HE3 ALY A 7 9.478 8.477 -15.131 1.00 32.52 H new HETATM 0 HE2 ALY A 7 8.877 9.723 -14.056 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.477 9.061 -13.106 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.700 7.536 -13.483 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.154 6.733 -10.413 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.617 7.032 -12.802 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.756 7.884 -11.535 1.00 23.04 H new ATOM 144 N THR A 8 8.468 7.137 -8.602 1.00 22.11 N ATOM 145 CA THR A 8 7.602 7.161 -7.432 1.00 25.22 C ATOM 146 C THR A 8 6.785 8.448 -7.379 1.00 43.01 C ATOM 147 O THR A 8 6.852 9.273 -8.290 1.00 74.23 O ATOM 148 CB THR A 8 8.413 7.028 -6.129 1.00 3.42 C ATOM 149 OG1 THR A 8 9.775 6.706 -6.431 1.00 13.10 O ATOM 150 CG2 THR A 8 7.820 5.954 -5.229 1.00 53.44 C ATOM 0 H THR A 8 9.288 7.740 -8.533 1.00 22.11 H new ATOM 0 HA THR A 8 6.928 6.309 -7.520 1.00 25.22 H new ATOM 0 HB THR A 8 8.373 7.982 -5.603 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.284 6.625 -5.598 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.410 5.879 -4.315 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.793 6.217 -4.977 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.832 4.996 -5.749 1.00 53.44 H new ATOM 158 N TRP A 9 6.017 8.612 -6.308 1.00 71.44 N ATOM 159 CA TRP A 9 5.187 9.799 -6.138 1.00 31.23 C ATOM 160 C TRP A 9 4.429 9.749 -4.815 1.00 71.24 C ATOM 161 O TRP A 9 4.201 10.778 -4.181 1.00 51.54 O ATOM 162 CB TRP A 9 4.201 9.929 -7.300 1.00 74.52 C ATOM 163 CG TRP A 9 3.560 8.630 -7.684 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.589 7.960 -6.996 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.847 7.843 -8.846 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.255 6.805 -7.660 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.012 6.710 -8.797 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.726 7.986 -9.922 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.032 5.728 -9.784 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.745 7.010 -10.900 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.902 5.894 -10.827 1.00 10.22 C ATOM 0 H TRP A 9 5.952 7.939 -5.545 1.00 71.44 H new ATOM 0 HA TRP A 9 5.842 10.670 -6.128 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.424 10.643 -7.029 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.722 10.338 -8.165 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.149 8.290 -6.067 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.556 6.128 -7.355 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.379 8.844 -9.988 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.384 4.866 -9.728 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.422 7.110 -11.736 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.939 5.150 -11.609 1.00 10.22 H new ATOM 182 N ARG A 10 4.042 8.545 -4.406 1.00 15.41 N ATOM 183 CA ARG A 10 3.309 8.361 -3.159 1.00 63.43 C ATOM 184 C ARG A 10 1.948 9.049 -3.223 1.00 23.11 C ATOM 185 O ARG A 10 1.857 10.276 -3.177 1.00 2.32 O ATOM 186 CB ARG A 10 4.116 8.911 -1.983 1.00 14.11 C ATOM 187 CG ARG A 10 3.576 8.492 -0.625 1.00 21.01 C ATOM 188 CD ARG A 10 2.805 9.621 0.041 1.00 75.32 C ATOM 189 NE ARG A 10 3.608 10.317 1.042 1.00 11.51 N ATOM 190 CZ ARG A 10 3.888 9.815 2.239 1.00 52.11 C ATOM 191 NH1 ARG A 10 3.430 8.618 2.584 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.626 10.509 3.096 1.00 54.31 N ATOM 0 H ARG A 10 4.224 7.683 -4.920 1.00 15.41 H new ATOM 0 HA ARG A 10 3.150 7.292 -3.013 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.149 8.575 -2.073 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.129 9.999 -2.039 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.925 7.626 -0.743 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.402 8.186 0.017 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.476 10.331 -0.717 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.908 9.219 0.512 1.00 75.32 H new ATOM 0 HE ARG A 10 3.974 11.240 0.809 1.00 11.51 H new ATOM 0 HH11 ARG A 10 2.861 8.081 1.929 1.00 42.42 H new ATOM 0 HH12 ARG A 10 3.647 8.235 3.504 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.979 11.430 2.836 1.00 54.31 H new ATOM 0 HH22 ARG A 10 4.840 10.122 4.015 1.00 54.31 H new ATOM 206 N THR A 11 0.891 8.250 -3.329 1.00 21.04 N ATOM 207 CA THR A 11 -0.464 8.781 -3.401 1.00 13.24 C ATOM 208 C THR A 11 -1.254 8.443 -2.140 1.00 61.00 C ATOM 209 O THR A 11 -2.014 9.268 -1.634 1.00 23.33 O ATOM 210 CB THR A 11 -1.219 8.232 -4.627 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.607 8.573 -4.541 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.068 6.722 -4.724 1.00 25.31 C ATOM 0 H THR A 11 0.948 7.232 -3.367 1.00 21.04 H new ATOM 0 HA THR A 11 -0.375 9.863 -3.493 1.00 13.24 H new ATOM 0 HB THR A 11 -0.789 8.682 -5.522 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.079 8.222 -5.325 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.609 6.358 -5.597 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.012 6.467 -4.819 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.474 6.257 -3.825 1.00 25.31 H new HETATM 220 OH ALY A 12 -7.897 2.297 -1.648 1.00 21.22 O HETATM 221 CH ALY A 12 -7.697 3.500 -2.023 1.00 50.10 C HETATM 222 CH3 ALY A 12 -8.692 4.622 -1.853 1.00 3.33 C HETATM 223 NZ ALY A 12 -6.505 3.832 -2.624 1.00 74.43 N HETATM 224 CE ALY A 12 -5.696 4.979 -2.125 1.00 51.13 C HETATM 225 CD ALY A 12 -5.015 4.661 -0.802 1.00 60.33 C HETATM 226 CG ALY A 12 -4.135 5.814 -0.340 1.00 20.32 C HETATM 227 CB ALY A 12 -2.686 5.605 -0.758 1.00 13.54 C HETATM 228 CA ALY A 12 -1.760 6.781 -0.437 1.00 43.22 C HETATM 229 N ALY A 12 -1.068 7.227 -1.639 1.00 1.51 N HETATM 230 C ALY A 12 -0.773 6.387 0.654 1.00 42.35 C HETATM 231 O ALY A 12 0.427 6.631 0.535 1.00 11.43 O HETATM 0 HH33 ALY A 12 -9.611 4.377 -2.385 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -8.911 4.757 -0.794 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -8.273 5.544 -2.257 1.00 3.33 H new HETATM 0 HZ ALY A 12 -6.172 3.287 -3.419 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.193 5.907 0.744 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.506 6.749 -0.761 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -6.339 5.850 -2.002 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -4.942 5.242 -2.867 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -4.411 3.760 -0.909 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -5.769 4.450 -0.044 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.359 7.614 -0.069 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.654 5.415 -1.831 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.303 4.712 -0.264 1.00 13.54 H new ATOM 246 N GLN A 13 -1.287 5.777 1.718 1.00 43.14 N ATOM 247 CA GLN A 13 -0.450 5.349 2.831 1.00 11.11 C ATOM 248 C GLN A 13 -0.235 3.840 2.804 1.00 14.44 C ATOM 249 O GLN A 13 -0.946 3.088 3.473 1.00 41.43 O ATOM 250 CB GLN A 13 -1.084 5.762 4.161 1.00 72.13 C ATOM 251 CG GLN A 13 -0.756 7.188 4.575 1.00 34.30 C ATOM 252 CD GLN A 13 0.285 7.252 5.675 1.00 55.41 C ATOM 253 OE1 GLN A 13 -0.046 7.398 6.852 1.00 41.13 O ATOM 254 NE2 GLN A 13 1.554 7.142 5.297 1.00 22.21 N ATOM 0 H GLN A 13 -2.279 5.569 1.832 1.00 43.14 H new ATOM 0 HA GLN A 13 0.520 5.836 2.731 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.166 5.654 4.087 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.748 5.079 4.942 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.396 7.741 3.707 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.667 7.683 4.913 1.00 34.30 H new ATOM 0 HE21 GLN A 13 1.784 7.022 4.310 1.00 22.21 H new ATOM 0 HE22 GLN A 13 2.298 7.177 5.993 1.00 22.21 H new ATOM 263 N CYS A 14 0.749 3.401 2.027 1.00 74.43 N ATOM 264 CA CYS A 14 1.059 1.981 1.910 1.00 61.11 C ATOM 265 C CYS A 14 1.240 1.350 3.287 1.00 74.43 C ATOM 266 O CYS A 14 1.410 0.137 3.407 1.00 21.50 O ATOM 267 CB CYS A 14 2.323 1.779 1.073 1.00 32.13 C ATOM 268 SG CYS A 14 2.311 0.265 0.061 1.00 52.11 S ATOM 0 H CYS A 14 1.347 4.010 1.468 1.00 74.43 H new ATOM 0 HA CYS A 14 0.222 1.492 1.412 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.453 2.640 0.418 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.186 1.751 1.738 1.00 32.13 H new ATOM 0 HG CYS A 14 1.098 0.020 -0.338 1.00 52.11 H new HETATM 273 N NH2 A 15 1.216 2.097 4.339 1.00 0.00 N TER 275 NH2 A 15