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= -0.0446 X(o=-0.045,f=0) USER MOD Single : A 14 CYS SG : rot 32:sc= -32.3! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.489 0.959 -2.268 1.00 42.20 C HETATM 2 O ACE A 0 0.286 0.942 -2.527 1.00 12.32 O HETATM 3 CH3 ACE A 0 2.071 0.001 -1.247 1.00 12.45 C HETATM 0 H1 ACE A 0 2.824 -0.626 -1.724 1.00 12.45 H new HETATM 0 H2 ACE A 0 2.530 0.568 -0.437 1.00 12.45 H new HETATM 0 H3 ACE A 0 1.277 -0.628 -0.845 1.00 12.45 H new ATOM 6 N TRP A 1 2.342 1.795 -2.846 1.00 30.03 N ATOM 7 CA TRP A 1 1.904 2.766 -3.843 1.00 73.11 C ATOM 8 C TRP A 1 1.983 2.177 -5.247 1.00 52.10 C ATOM 9 O TRP A 1 2.195 0.976 -5.417 1.00 21.51 O ATOM 10 CB TRP A 1 2.757 4.033 -3.759 1.00 0.05 C ATOM 11 CG TRP A 1 2.988 4.502 -2.355 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.042 4.700 -1.390 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.247 4.834 -1.759 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.636 5.134 -0.230 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.988 5.224 -0.430 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.567 4.837 -2.217 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.002 5.614 0.442 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.572 5.225 -1.351 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.285 5.608 -0.034 1.00 34.22 C ATOM 0 H TRP A 1 3.341 1.821 -2.642 1.00 30.03 H new ATOM 0 HA TRP A 1 0.865 3.021 -3.634 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.720 3.846 -4.235 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.271 4.828 -4.324 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.982 4.539 -1.520 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.149 5.354 0.639 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.798 4.541 -3.230 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.783 5.910 1.457 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.596 5.233 -1.695 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.093 5.904 0.619 1.00 34.22 H new ATOM 30 N LYS A 2 1.810 3.030 -6.252 1.00 24.10 N ATOM 31 CA LYS A 2 1.863 2.594 -7.642 1.00 50.50 C ATOM 32 C LYS A 2 3.240 2.856 -8.242 1.00 32.35 C ATOM 33 O LYS A 2 3.929 3.801 -7.855 1.00 54.50 O ATOM 34 CB LYS A 2 0.792 3.315 -8.464 1.00 32.41 C ATOM 35 CG LYS A 2 0.740 2.873 -9.917 1.00 4.13 C ATOM 36 CD LYS A 2 -0.410 3.532 -10.660 1.00 41.14 C ATOM 37 CE LYS A 2 -0.873 2.685 -11.835 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.859 1.650 -11.417 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.632 4.027 -6.129 1.00 24.10 H new ATOM 0 HA LYS A 2 1.673 1.521 -7.668 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.182 3.144 -8.006 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.978 4.388 -8.426 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.681 3.121 -10.408 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.632 1.789 -9.965 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.243 3.692 -9.975 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.098 4.513 -11.018 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.321 3.328 -12.593 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.012 2.201 -12.296 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.150 1.093 -12.246 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -1.424 1.020 -10.713 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.692 2.112 -11.000 1.00 64.30 H new ATOM 52 N THR A 3 3.637 2.014 -9.192 1.00 41.33 N ATOM 53 CA THR A 3 4.932 2.154 -9.845 1.00 30.24 C ATOM 54 C THR A 3 4.788 2.123 -11.363 1.00 65.04 C ATOM 55 O THR A 3 4.253 1.168 -11.925 1.00 55.11 O ATOM 56 CB THR A 3 5.904 1.041 -9.411 1.00 4.10 C ATOM 57 OG1 THR A 3 5.953 0.964 -7.982 1.00 12.45 O ATOM 58 CG2 THR A 3 7.300 1.298 -9.958 1.00 64.14 C ATOM 0 H THR A 3 3.079 1.228 -9.526 1.00 41.33 H new ATOM 0 HA THR A 3 5.337 3.119 -9.540 1.00 30.24 H new ATOM 0 HB THR A 3 5.542 0.095 -9.814 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.572 0.253 -7.714 1.00 12.45 H new ATOM 0 HG21 THR A 3 7.969 0.499 -9.638 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.264 1.328 -11.047 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.669 2.252 -9.581 1.00 64.14 H new ATOM 66 N ILE A 4 5.270 3.173 -12.019 1.00 32.41 N ATOM 67 CA ILE A 4 5.196 3.264 -13.472 1.00 71.33 C ATOM 68 C ILE A 4 6.410 3.991 -14.040 1.00 71.42 C ATOM 69 O ILE A 4 6.742 5.096 -13.610 1.00 52.21 O ATOM 70 CB ILE A 4 3.917 3.993 -13.926 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.686 3.365 -13.270 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.795 3.953 -15.442 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.388 4.046 -13.644 1.00 11.41 C ATOM 0 H ILE A 4 5.716 3.972 -11.568 1.00 32.41 H new ATOM 0 HA ILE A 4 5.177 2.242 -13.851 1.00 71.33 H new ATOM 0 HB ILE A 4 3.980 5.035 -13.613 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.630 2.314 -13.553 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.805 3.398 -12.187 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.887 4.472 -15.748 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.660 4.442 -15.890 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.751 2.916 -15.776 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.558 3.548 -13.143 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.424 5.091 -13.336 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.246 3.990 -14.723 1.00 11.41 H new HETATM 85 OH ALY A 5 6.536 7.682 -13.793 1.00 71.41 O HETATM 86 CH ALY A 5 5.982 8.588 -14.502 1.00 73.10 C HETATM 87 CH3 ALY A 5 5.591 9.951 -13.987 1.00 54.04 C HETATM 88 NZ ALY A 5 5.710 8.338 -15.827 1.00 74.31 N HETATM 89 CE ALY A 5 5.313 6.976 -16.277 1.00 73.32 C HETATM 90 CD ALY A 5 6.080 6.540 -17.516 1.00 4.00 C HETATM 91 CG ALY A 5 6.741 5.185 -17.311 1.00 51.03 C HETATM 92 CB ALY A 5 7.889 5.276 -16.313 1.00 4.03 C HETATM 93 CA ALY A 5 8.245 3.950 -15.639 1.00 22.15 C HETATM 94 N ALY A 5 7.069 3.364 -15.009 1.00 52.44 N HETATM 95 C ALY A 5 9.364 4.160 -14.627 1.00 64.41 C HETATM 96 O ALY A 5 10.115 5.132 -14.710 1.00 22.13 O HETATM 0 HH33 ALY A 5 4.874 9.841 -13.173 1.00 54.04 H new HETATM 0 HH32 ALY A 5 6.477 10.470 -13.622 1.00 54.04 H new HETATM 0 HH31 ALY A 5 5.139 10.529 -14.793 1.00 54.04 H new HETATM 0 HZ ALY A 5 5.781 9.094 -16.508 1.00 74.31 H new HETATM 0 HG3 ALY A 5 7.114 4.811 -18.265 1.00 51.03 H new HETATM 0 HG2 ALY A 5 6.002 4.467 -16.954 1.00 51.03 H new HETATM 0 HE3 ALY A 5 4.244 6.961 -16.488 1.00 73.32 H new HETATM 0 HE2 ALY A 5 5.489 6.262 -15.472 1.00 73.32 H new HETATM 0 HD3 ALY A 5 6.839 7.284 -17.757 1.00 4.00 H new HETATM 0 HD2 ALY A 5 5.401 6.490 -18.367 1.00 4.00 H new HETATM 0 HCA ALY A 5 8.598 3.252 -16.398 1.00 22.15 H new HETATM 0 HB3 ALY A 5 7.629 6.003 -15.543 1.00 4.03 H new HETATM 0 HB2 ALY A 5 8.772 5.657 -16.826 1.00 4.03 H new ATOM 111 N GLY A 6 9.471 3.243 -13.671 1.00 64.00 N ATOM 112 CA GLY A 6 10.502 3.347 -12.655 1.00 32.22 C ATOM 113 C GLY A 6 10.510 4.700 -11.973 1.00 52.31 C ATOM 114 O GLY A 6 11.538 5.376 -11.931 1.00 62.33 O ATOM 0 H GLY A 6 8.862 2.430 -13.582 1.00 64.00 H new ATOM 0 HA2 GLY A 6 10.351 2.568 -11.908 1.00 32.22 H new ATOM 0 HA3 GLY A 6 11.476 3.168 -13.110 1.00 32.22 H new HETATM 118 OH ALY A 7 11.165 11.892 -14.128 1.00 24.43 O HETATM 119 CH ALY A 7 11.606 11.130 -15.053 1.00 45.23 C HETATM 120 CH3 ALY A 7 12.575 11.566 -16.125 1.00 32.54 C HETATM 121 NZ ALY A 7 11.193 9.819 -15.105 1.00 71.34 N HETATM 122 CE ALY A 7 10.111 9.328 -14.207 1.00 32.52 C HETATM 123 CD ALY A 7 10.666 8.563 -13.015 1.00 55.42 C HETATM 124 CG ALY A 7 9.740 8.664 -11.812 1.00 5.32 C HETATM 125 CB ALY A 7 8.798 7.470 -11.737 1.00 23.04 C HETATM 126 CA ALY A 7 9.236 6.380 -10.756 1.00 23.31 C HETATM 127 N ALY A 7 9.360 5.098 -11.438 1.00 32.41 N HETATM 128 C ALY A 7 8.252 6.294 -9.596 1.00 65.54 C HETATM 129 O ALY A 7 7.314 5.497 -9.621 1.00 20.35 O HETATM 0 HH33 ALY A 7 12.137 12.380 -16.702 1.00 32.54 H new HETATM 0 HH32 ALY A 7 13.501 11.907 -15.662 1.00 32.54 H new HETATM 0 HH31 ALY A 7 12.788 10.726 -16.786 1.00 32.54 H new HETATM 0 HZ ALY A 7 11.632 9.177 -15.765 1.00 71.34 H new HETATM 0 HG3 ALY A 7 9.160 9.585 -11.873 1.00 5.32 H new HETATM 0 HG2 ALY A 7 10.332 8.721 -10.899 1.00 5.32 H new HETATM 0 HE3 ALY A 7 9.437 8.683 -14.770 1.00 32.52 H new HETATM 0 HE2 ALY A 7 9.521 10.174 -13.853 1.00 32.52 H new HETATM 0 HD3 ALY A 7 11.649 8.956 -12.754 1.00 55.42 H new HETATM 0 HD2 ALY A 7 10.803 7.516 -13.284 1.00 55.42 H new HETATM 0 HCA ALY A 7 10.216 6.639 -10.354 1.00 23.31 H new HETATM 0 HB3 ALY A 7 8.706 7.032 -12.731 1.00 23.04 H new HETATM 0 HB2 ALY A 7 7.807 7.822 -11.451 1.00 23.04 H new ATOM 144 N THR A 8 8.471 7.121 -8.579 1.00 22.11 N ATOM 145 CA THR A 8 7.605 7.138 -7.407 1.00 25.22 C ATOM 146 C THR A 8 6.795 8.428 -7.341 1.00 43.01 C ATOM 147 O THR A 8 6.871 9.266 -8.239 1.00 74.23 O ATOM 148 CB THR A 8 8.415 6.986 -6.106 1.00 3.42 C ATOM 149 OG1 THR A 8 9.776 6.662 -6.412 1.00 13.10 O ATOM 150 CG2 THR A 8 7.818 5.904 -5.219 1.00 53.44 C ATOM 0 H THR A 8 9.242 7.788 -8.543 1.00 22.11 H new ATOM 0 HA THR A 8 6.927 6.290 -7.504 1.00 25.22 H new ATOM 0 HB THR A 8 8.379 7.934 -5.569 1.00 3.42 H new ATOM 0 HG1 THR A 8 10.285 6.569 -5.580 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.407 5.815 -4.306 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.792 6.168 -4.964 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.827 4.952 -5.750 1.00 53.44 H new ATOM 158 N TRP A 9 6.023 8.581 -6.272 1.00 71.44 N ATOM 159 CA TRP A 9 5.199 9.771 -6.088 1.00 31.23 C ATOM 160 C TRP A 9 4.436 9.707 -4.770 1.00 71.24 C ATOM 161 O TRP A 9 4.212 10.730 -4.122 1.00 51.54 O ATOM 162 CB TRP A 9 4.219 9.922 -7.252 1.00 74.52 C ATOM 163 CG TRP A 9 3.572 8.632 -7.656 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.594 7.959 -6.981 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.860 7.859 -8.826 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.257 6.814 -7.662 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.018 6.730 -8.797 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.745 8.011 -9.897 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.038 5.761 -9.797 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.764 7.048 -10.888 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.915 5.935 -10.833 1.00 10.22 C ATOM 0 H TRP A 9 5.950 7.897 -5.519 1.00 71.44 H new ATOM 0 HA TRP A 9 5.858 10.639 -6.062 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.445 10.637 -6.975 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.746 10.340 -8.110 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.151 8.279 -6.050 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.553 6.136 -7.369 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.403 8.866 -9.949 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.384 4.902 -9.756 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.445 7.155 -11.719 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.953 5.200 -11.623 1.00 10.22 H new ATOM 182 N ARG A 10 4.040 8.500 -4.378 1.00 15.41 N ATOM 183 CA ARG A 10 3.301 8.304 -3.137 1.00 63.43 C ATOM 184 C ARG A 10 1.945 9.002 -3.196 1.00 23.11 C ATOM 185 O ARG A 10 1.862 10.229 -3.132 1.00 2.32 O ATOM 186 CB ARG A 10 4.107 8.833 -1.949 1.00 14.11 C ATOM 187 CG ARG A 10 3.560 8.399 -0.600 1.00 21.01 C ATOM 188 CD ARG A 10 2.791 9.524 0.077 1.00 75.32 C ATOM 189 NE ARG A 10 3.587 10.187 1.107 1.00 11.51 N ATOM 190 CZ ARG A 10 3.258 11.354 1.652 1.00 52.11 C ATOM 191 NH1 ARG A 10 2.155 11.981 1.267 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.033 11.894 2.583 1.00 54.31 N ATOM 0 H ARG A 10 4.219 7.643 -4.902 1.00 15.41 H new ATOM 0 HA ARG A 10 3.135 7.235 -3.007 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.138 8.492 -2.040 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.126 9.922 -1.990 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.906 7.537 -0.732 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.382 8.081 0.042 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.484 10.255 -0.671 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.881 9.124 0.524 1.00 75.32 H new ATOM 0 HE ARG A 10 4.441 9.730 1.425 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.557 11.568 0.551 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.904 12.876 1.687 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.882 11.414 2.881 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.780 12.789 3.001 1.00 54.31 H new ATOM 206 N THR A 11 0.883 8.211 -3.318 1.00 21.04 N ATOM 207 CA THR A 11 -0.469 8.751 -3.387 1.00 13.24 C ATOM 208 C THR A 11 -1.262 8.410 -2.131 1.00 61.00 C ATOM 209 O THR A 11 -2.020 9.235 -1.621 1.00 23.33 O ATOM 210 CB THR A 11 -1.224 8.218 -4.618 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.610 8.568 -4.532 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.084 6.707 -4.727 1.00 25.31 C ATOM 0 H THR A 11 0.934 7.194 -3.371 1.00 21.04 H new ATOM 0 HA THR A 11 -0.373 9.834 -3.470 1.00 13.24 H new ATOM 0 HB THR A 11 -0.789 8.673 -5.508 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.083 8.227 -5.319 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.626 6.354 -5.604 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.030 6.445 -4.822 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.496 6.238 -3.833 1.00 25.31 H new HETATM 220 OH ALY A 12 -6.975 0.637 -0.301 1.00 21.22 O HETATM 221 CH ALY A 12 -7.033 1.860 0.062 1.00 50.10 C HETATM 222 CH3 ALY A 12 -8.267 2.722 -0.045 1.00 3.33 C HETATM 223 NZ ALY A 12 -5.915 2.462 0.592 1.00 74.43 N HETATM 224 CE ALY A 12 -5.112 3.419 -0.219 1.00 51.13 C HETATM 225 CD ALY A 12 -4.520 4.530 0.635 1.00 60.33 C HETATM 226 CG ALY A 12 -4.129 5.731 -0.214 1.00 20.32 C HETATM 227 CB ALY A 12 -2.720 5.578 -0.772 1.00 13.54 C HETATM 228 CA ALY A 12 -1.779 6.738 -0.438 1.00 43.22 C HETATM 229 N ALY A 12 -1.082 7.190 -1.636 1.00 1.51 N HETATM 230 C ALY A 12 -0.796 6.320 0.647 1.00 42.35 C HETATM 231 O ALY A 12 0.407 6.550 0.530 1.00 11.43 O HETATM 0 HH33 ALY A 12 -8.575 2.788 -1.088 1.00 3.33 H new HETATM 0 HH32 ALY A 12 -9.071 2.281 0.543 1.00 3.33 H new HETATM 0 HH31 ALY A 12 -8.047 3.721 0.333 1.00 3.33 H new HETATM 0 HZ ALY A 12 -5.633 2.251 1.549 1.00 74.43 H new HETATM 0 HG3 ALY A 12 -4.188 6.639 0.387 1.00 20.32 H new HETATM 0 HG2 ALY A 12 -4.837 5.845 -1.035 1.00 20.32 H new HETATM 0 HE3 ALY A 12 -5.741 3.854 -0.995 1.00 51.13 H new HETATM 0 HE2 ALY A 12 -4.309 2.882 -0.724 1.00 51.13 H new HETATM 0 HD3 ALY A 12 -3.644 4.156 1.166 1.00 60.33 H new HETATM 0 HD2 ALY A 12 -5.244 4.836 1.390 1.00 60.33 H new HETATM 0 HCA ALY A 12 -2.368 7.574 -0.059 1.00 43.22 H new HETATM 0 HB3 ALY A 12 -2.780 5.475 -1.855 1.00 13.54 H new HETATM 0 HB2 ALY A 12 -2.288 4.654 -0.388 1.00 13.54 H new ATOM 246 N GLN A 13 -1.317 5.704 1.704 1.00 43.14 N ATOM 247 CA GLN A 13 -0.483 5.253 2.812 1.00 11.11 C ATOM 248 C GLN A 13 -0.288 3.741 2.768 1.00 14.44 C ATOM 249 O GLN A 13 -1.019 2.991 3.415 1.00 41.43 O ATOM 250 CB GLN A 13 -1.110 5.660 4.147 1.00 72.13 C ATOM 251 CG GLN A 13 -1.173 7.164 4.357 1.00 34.30 C ATOM 252 CD GLN A 13 -0.187 7.649 5.402 1.00 55.41 C ATOM 253 OE1 GLN A 13 0.724 8.421 5.102 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.365 7.198 6.638 1.00 22.21 N ATOM 0 H GLN A 13 -2.311 5.506 1.816 1.00 43.14 H new ATOM 0 HA GLN A 13 0.493 5.729 2.716 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.119 5.251 4.205 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.538 5.212 4.959 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.972 7.668 3.412 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.183 7.443 4.658 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -1.134 6.559 6.842 1.00 22.21 H new ATOM 0 HE22 GLN A 13 0.267 7.490 7.383 1.00 22.21 H new ATOM 263 N CYS A 14 0.702 3.300 1.999 1.00 74.43 N ATOM 264 CA CYS A 14 0.993 1.877 1.869 1.00 61.11 C ATOM 265 C CYS A 14 1.146 1.225 3.240 1.00 74.43 C ATOM 266 O CYS A 14 1.811 1.767 4.124 1.00 21.50 O ATOM 267 CB CYS A 14 2.267 1.669 1.048 1.00 32.13 C ATOM 268 SG CYS A 14 2.231 0.194 -0.020 1.00 52.11 S ATOM 0 H CYS A 14 1.316 3.907 1.457 1.00 74.43 H new ATOM 0 HA CYS A 14 0.156 1.406 1.354 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.434 2.549 0.428 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.116 1.592 1.728 1.00 32.13 H new ATOM 0 HG CYS A 14 1.012 -0.025 -0.416 1.00 52.11 H new HETATM 273 N NH2 A 15 0.572 0.094 3.476 1.00 0.00 N TER 275 NH2 A 15