USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.823 14.054 -2.301 1.00 0.00 C HETATM 2 O ACE A 1 -3.242 12.937 -2.535 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.772 15.199 -1.941 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.522 15.581 -0.951 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.672 15.999 -2.675 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.799 14.834 -1.940 1.00 0.00 H new ATOM 7 N ASP A 2 -1.546 14.320 -2.345 1.00 0.00 N ATOM 8 CA ASP A 2 -0.578 13.246 -2.687 1.00 0.00 C ATOM 9 C ASP A 2 -0.492 12.251 -1.548 1.00 0.00 C ATOM 10 O ASP A 2 -0.305 11.070 -1.757 1.00 0.00 O ATOM 11 CB ASP A 2 0.758 13.956 -2.898 1.00 0.00 C ATOM 12 CG ASP A 2 1.327 14.392 -1.547 1.00 0.00 C ATOM 13 OD1 ASP A 2 1.751 13.526 -0.798 1.00 0.00 O ATOM 14 OD2 ASP A 2 1.329 15.582 -1.283 1.00 0.00 O ATOM 0 H ASP A 2 -1.134 15.234 -2.159 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.873 12.687 -3.575 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.459 13.291 -3.402 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.622 14.824 -3.544 1.00 0.00 H new ATOM 19 N TRP A 3 -0.664 12.701 -0.346 1.00 0.00 N ATOM 20 CA TRP A 3 -0.632 11.752 0.782 1.00 0.00 C ATOM 21 C TRP A 3 -1.722 10.701 0.520 1.00 0.00 C ATOM 22 O TRP A 3 -1.676 9.600 1.013 1.00 0.00 O ATOM 23 CB TRP A 3 -1.019 12.573 2.019 1.00 0.00 C ATOM 24 CG TRP A 3 -2.470 12.344 2.185 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.420 12.994 1.508 1.00 0.00 C ATOM 26 CD2 TRP A 3 -3.127 11.291 2.930 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.644 12.444 1.827 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.509 11.383 2.708 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.660 10.290 3.791 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -5.400 10.499 3.305 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -3.551 9.398 4.402 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.922 9.500 4.156 1.00 0.00 C ATOM 0 H TRP A 3 -0.824 13.677 -0.098 1.00 0.00 H new ATOM 0 HA TRP A 3 0.335 11.265 0.909 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.464 12.248 2.899 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.799 13.631 1.876 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.257 13.814 0.824 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.536 12.776 1.461 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.601 10.205 3.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.459 10.584 3.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.177 8.631 5.064 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.609 8.809 4.622 1.00 0.00 H new ATOM 43 N LEU A 4 -2.741 11.088 -0.217 1.00 0.00 N ATOM 44 CA LEU A 4 -3.868 10.159 -0.486 1.00 0.00 C ATOM 45 C LEU A 4 -3.397 9.108 -1.456 1.00 0.00 C ATOM 46 O LEU A 4 -3.485 7.926 -1.189 1.00 0.00 O ATOM 47 CB LEU A 4 -4.985 11.005 -1.073 1.00 0.00 C ATOM 48 CG LEU A 4 -6.173 10.958 -0.117 1.00 0.00 C ATOM 49 CD1 LEU A 4 -6.980 12.252 -0.233 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.065 9.767 -0.474 1.00 0.00 C ATOM 0 H LEU A 4 -2.832 12.011 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.223 9.648 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.650 12.033 -1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.272 10.627 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.810 10.850 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.828 12.215 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.345 13.101 0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.343 12.364 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.915 9.731 0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.425 9.876 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.492 8.844 -0.388 1.00 0.00 H new ATOM 62 N LYS A 5 -2.814 9.519 -2.550 1.00 0.00 N ATOM 63 CA LYS A 5 -2.249 8.502 -3.466 1.00 0.00 C ATOM 64 C LYS A 5 -1.374 7.626 -2.575 1.00 0.00 C ATOM 65 O LYS A 5 -1.182 6.446 -2.796 1.00 0.00 O ATOM 66 CB LYS A 5 -1.412 9.276 -4.485 1.00 0.00 C ATOM 67 CG LYS A 5 -0.570 8.296 -5.305 1.00 0.00 C ATOM 68 CD LYS A 5 -1.472 7.548 -6.289 1.00 0.00 C ATOM 69 CE LYS A 5 -0.889 7.658 -7.699 1.00 0.00 C ATOM 70 NZ LYS A 5 -2.038 8.056 -8.560 1.00 0.00 N ATOM 0 H LYS A 5 -2.708 10.491 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.980 7.891 -3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.063 9.852 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.765 9.988 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.209 8.833 -5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.069 7.589 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.555 6.501 -5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.478 7.966 -6.266 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.090 8.399 -7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.461 6.710 -8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.717 8.152 -9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.780 7.329 -8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.420 8.965 -8.230 1.00 0.00 H new ATOM 84 N ALA A 6 -0.885 8.242 -1.523 1.00 0.00 N ATOM 85 CA ALA A 6 -0.059 7.536 -0.523 1.00 0.00 C ATOM 86 C ALA A 6 -0.932 6.586 0.323 1.00 0.00 C ATOM 87 O ALA A 6 -0.539 5.470 0.594 1.00 0.00 O ATOM 88 CB ALA A 6 0.522 8.655 0.334 1.00 0.00 C ATOM 0 H ALA A 6 -1.035 9.231 -1.322 1.00 0.00 H new ATOM 0 HA ALA A 6 0.715 6.915 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.155 8.227 1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.116 9.321 -0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.289 9.218 0.796 1.00 0.00 H new ATOM 94 N PHE A 7 -2.120 6.999 0.746 1.00 0.00 N ATOM 95 CA PHE A 7 -2.962 6.080 1.556 1.00 0.00 C ATOM 96 C PHE A 7 -3.488 4.942 0.682 1.00 0.00 C ATOM 97 O PHE A 7 -3.771 3.863 1.158 1.00 0.00 O ATOM 98 CB PHE A 7 -4.115 6.944 2.068 1.00 0.00 C ATOM 99 CG PHE A 7 -5.099 6.079 2.817 1.00 0.00 C ATOM 100 CD1 PHE A 7 -5.944 5.211 2.115 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.168 6.146 4.214 1.00 0.00 C ATOM 102 CE1 PHE A 7 -6.856 4.407 2.810 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.081 5.344 4.908 1.00 0.00 C ATOM 104 CZ PHE A 7 -6.925 4.474 4.207 1.00 0.00 C ATOM 0 H PHE A 7 -2.523 7.918 0.562 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.406 5.621 2.374 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.733 7.728 2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.611 7.438 1.233 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.892 5.161 1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.517 6.816 4.756 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.506 3.735 2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.135 5.396 5.985 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.629 3.855 4.743 1.00 0.00 H new ATOM 114 N TYR A 8 -3.616 5.174 -0.595 1.00 0.00 N ATOM 115 CA TYR A 8 -4.116 4.103 -1.497 1.00 0.00 C ATOM 116 C TYR A 8 -3.092 2.969 -1.577 1.00 0.00 C ATOM 117 O TYR A 8 -3.324 1.871 -1.109 1.00 0.00 O ATOM 118 CB TYR A 8 -4.284 4.774 -2.855 1.00 0.00 C ATOM 119 CG TYR A 8 -5.576 4.315 -3.488 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.802 4.765 -2.981 1.00 0.00 C ATOM 121 CD2 TYR A 8 -5.550 3.439 -4.579 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.999 4.339 -3.565 1.00 0.00 C ATOM 123 CE2 TYR A 8 -6.748 3.014 -5.165 1.00 0.00 C ATOM 124 CZ TYR A 8 -7.973 3.463 -4.657 1.00 0.00 C ATOM 125 OH TYR A 8 -9.155 3.043 -5.233 1.00 0.00 O ATOM 0 H TYR A 8 -3.396 6.059 -1.051 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.050 3.665 -1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.289 5.858 -2.739 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.442 4.526 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.823 5.441 -2.139 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.605 3.091 -4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.944 4.686 -3.174 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.727 2.340 -6.009 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.959 2.439 -5.980 1.00 0.00 H new ATOM 135 N ASP A 9 -1.956 3.227 -2.162 1.00 0.00 N ATOM 136 CA ASP A 9 -0.920 2.163 -2.263 1.00 0.00 C ATOM 137 C ASP A 9 -0.565 1.649 -0.868 1.00 0.00 C ATOM 138 O ASP A 9 -0.224 0.497 -0.688 1.00 0.00 O ATOM 139 CB ASP A 9 0.286 2.838 -2.917 1.00 0.00 C ATOM 140 CG ASP A 9 1.473 1.873 -2.920 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.254 0.698 -3.164 1.00 0.00 O ATOM 142 OD2 ASP A 9 2.579 2.325 -2.678 1.00 0.00 O ATOM 0 H ASP A 9 -1.701 4.125 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.260 1.304 -2.842 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.042 3.133 -3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.545 3.748 -2.375 1.00 0.00 H new ATOM 147 N LYS A 10 -0.652 2.493 0.121 1.00 0.00 N ATOM 148 CA LYS A 10 -0.331 2.049 1.502 1.00 0.00 C ATOM 149 C LYS A 10 -1.407 1.080 1.985 1.00 0.00 C ATOM 150 O LYS A 10 -1.153 0.198 2.784 1.00 0.00 O ATOM 151 CB LYS A 10 -0.336 3.325 2.344 1.00 0.00 C ATOM 152 CG LYS A 10 -0.216 2.959 3.825 1.00 0.00 C ATOM 153 CD LYS A 10 0.907 3.777 4.465 1.00 0.00 C ATOM 154 CE LYS A 10 0.548 4.087 5.920 1.00 0.00 C ATOM 155 NZ LYS A 10 1.837 3.995 6.661 1.00 0.00 N ATOM 0 H LYS A 10 -0.931 3.470 0.031 1.00 0.00 H new ATOM 0 HA LYS A 10 0.627 1.532 1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.491 3.971 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.255 3.885 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.159 3.154 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.010 1.894 3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.845 3.223 4.421 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.057 4.704 3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.108 5.079 6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.182 3.376 6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.673 4.195 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.229 3.037 6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.510 4.688 6.275 1.00 0.00 H new ATOM 169 N VAL A 11 -2.610 1.233 1.500 1.00 0.00 N ATOM 170 CA VAL A 11 -3.700 0.318 1.929 1.00 0.00 C ATOM 171 C VAL A 11 -3.549 -1.031 1.220 1.00 0.00 C ATOM 172 O VAL A 11 -3.769 -2.076 1.797 1.00 0.00 O ATOM 173 CB VAL A 11 -5.009 1.029 1.550 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.538 0.540 0.195 1.00 0.00 C ATOM 175 CG2 VAL A 11 -6.060 0.751 2.627 1.00 0.00 C ATOM 0 H VAL A 11 -2.882 1.950 0.828 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.679 0.107 2.998 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.809 2.098 1.475 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.464 1.062 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.798 0.742 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.728 -0.532 0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.991 1.253 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.233 -0.323 2.698 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.705 1.125 3.587 1.00 0.00 H new ATOM 185 N ALA A 12 -3.162 -1.012 -0.025 1.00 0.00 N ATOM 186 CA ALA A 12 -2.981 -2.288 -0.763 1.00 0.00 C ATOM 187 C ALA A 12 -1.733 -3.004 -0.250 1.00 0.00 C ATOM 188 O ALA A 12 -1.603 -4.209 -0.354 1.00 0.00 O ATOM 189 CB ALA A 12 -2.810 -1.885 -2.220 1.00 0.00 C ATOM 0 H ALA A 12 -2.964 -0.167 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.821 -2.970 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.671 -2.777 -2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.698 -1.350 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.938 -1.238 -2.319 1.00 0.00 H new ATOM 195 N GLU A 13 -0.816 -2.267 0.314 1.00 0.00 N ATOM 196 CA GLU A 13 0.423 -2.890 0.844 1.00 0.00 C ATOM 197 C GLU A 13 0.107 -3.626 2.144 1.00 0.00 C ATOM 198 O GLU A 13 0.551 -4.734 2.369 1.00 0.00 O ATOM 199 CB GLU A 13 1.377 -1.723 1.100 1.00 0.00 C ATOM 200 CG GLU A 13 2.579 -2.211 1.909 1.00 0.00 C ATOM 201 CD GLU A 13 3.719 -1.198 1.794 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.430 -0.036 1.557 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.860 -1.601 1.944 1.00 0.00 O ATOM 0 H GLU A 13 -0.875 -1.255 0.430 1.00 0.00 H new ATOM 0 HA GLU A 13 0.856 -3.617 0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.711 -1.299 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.860 -0.930 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.298 -2.341 2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.906 -3.184 1.543 1.00 0.00 H new ATOM 210 N LYS A 14 -0.665 -3.017 3.000 1.00 0.00 N ATOM 211 CA LYS A 14 -1.019 -3.679 4.283 1.00 0.00 C ATOM 212 C LYS A 14 -1.893 -4.900 4.012 1.00 0.00 C ATOM 213 O LYS A 14 -1.689 -5.955 4.572 1.00 0.00 O ATOM 214 CB LYS A 14 -1.786 -2.626 5.081 1.00 0.00 C ATOM 215 CG LYS A 14 -2.240 -3.222 6.415 1.00 0.00 C ATOM 216 CD LYS A 14 -1.751 -2.336 7.563 1.00 0.00 C ATOM 217 CE LYS A 14 -1.054 -3.201 8.615 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.460 -2.616 9.923 1.00 0.00 N ATOM 0 H LYS A 14 -1.066 -2.089 2.865 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.142 -4.030 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.153 -1.756 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.650 -2.282 4.512 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.327 -3.300 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.845 -4.232 6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.063 -1.580 7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.592 -1.807 8.011 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.362 -4.244 8.536 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.029 -3.178 8.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.021 -3.156 10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.148 -1.625 9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.495 -2.658 10.016 1.00 0.00 H new ATOM 232 N LEU A 15 -2.860 -4.770 3.150 1.00 0.00 N ATOM 233 CA LEU A 15 -3.729 -5.932 2.840 1.00 0.00 C ATOM 234 C LEU A 15 -2.927 -6.969 2.052 1.00 0.00 C ATOM 235 O LEU A 15 -3.227 -8.150 2.067 1.00 0.00 O ATOM 236 CB LEU A 15 -4.866 -5.365 1.992 1.00 0.00 C ATOM 237 CG LEU A 15 -5.697 -4.397 2.834 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.163 -3.230 1.963 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.916 -5.132 3.396 1.00 0.00 C ATOM 0 H LEU A 15 -3.085 -3.911 2.649 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.109 -6.426 3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.462 -4.851 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.496 -6.174 1.621 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.089 -4.015 3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.755 -2.541 2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.295 -2.707 1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.771 -3.609 1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.511 -4.444 3.997 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.522 -5.513 2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.585 -5.964 4.018 1.00 0.00 H new ATOM 251 N LYS A 16 -1.893 -6.534 1.379 1.00 0.00 N ATOM 252 CA LYS A 16 -1.059 -7.487 0.604 1.00 0.00 C ATOM 253 C LYS A 16 -0.355 -8.421 1.577 1.00 0.00 C ATOM 254 O LYS A 16 -0.366 -9.627 1.424 1.00 0.00 O ATOM 255 CB LYS A 16 -0.048 -6.620 -0.146 1.00 0.00 C ATOM 256 CG LYS A 16 1.065 -7.505 -0.709 1.00 0.00 C ATOM 257 CD LYS A 16 2.102 -6.633 -1.419 1.00 0.00 C ATOM 258 CE LYS A 16 2.499 -7.288 -2.744 1.00 0.00 C ATOM 259 NZ LYS A 16 3.333 -6.271 -3.441 1.00 0.00 N ATOM 0 H LYS A 16 -1.594 -5.560 1.336 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.638 -8.100 -0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.543 -6.082 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.373 -5.871 0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.538 -8.068 0.095 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.648 -8.233 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.694 -5.639 -1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.980 -6.506 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.057 -8.209 -2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.621 -7.550 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.644 -6.647 -4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.773 -5.408 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.165 -6.047 -2.859 1.00 0.00 H new ATOM 273 N GLU A 17 0.233 -7.869 2.599 1.00 0.00 N ATOM 274 CA GLU A 17 0.909 -8.721 3.607 1.00 0.00 C ATOM 275 C GLU A 17 -0.154 -9.549 4.324 1.00 0.00 C ATOM 276 O GLU A 17 -0.111 -10.763 4.335 1.00 0.00 O ATOM 277 CB GLU A 17 1.588 -7.749 4.569 1.00 0.00 C ATOM 278 CG GLU A 17 2.808 -7.123 3.889 1.00 0.00 C ATOM 279 CD GLU A 17 4.050 -7.960 4.202 1.00 0.00 C ATOM 280 OE1 GLU A 17 4.613 -7.773 5.268 1.00 0.00 O ATOM 281 OE2 GLU A 17 4.418 -8.773 3.370 1.00 0.00 O ATOM 0 H GLU A 17 0.274 -6.866 2.778 1.00 0.00 H new ATOM 0 HA GLU A 17 1.636 -9.408 3.175 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.887 -6.970 4.870 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.893 -8.272 5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.652 -7.073 2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.948 -6.100 4.238 1.00 0.00 H new ATOM 288 N ALA A 18 -1.116 -8.883 4.909 1.00 0.00 N ATOM 289 CA ALA A 18 -2.220 -9.599 5.623 1.00 0.00 C ATOM 290 C ALA A 18 -2.572 -10.921 4.919 1.00 0.00 C ATOM 291 O ALA A 18 -2.463 -11.979 5.506 1.00 0.00 O ATOM 292 CB ALA A 18 -3.407 -8.638 5.569 1.00 0.00 C ATOM 0 H ALA A 18 -1.186 -7.866 4.924 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.938 -9.860 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.263 -9.088 6.073 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.143 -7.705 6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.664 -8.435 4.529 1.00 0.00 H new ATOM 298 N PHE A 19 -3.001 -10.871 3.674 1.00 0.00 N ATOM 299 CA PHE A 19 -3.363 -12.130 2.948 1.00 0.00 C ATOM 300 C PHE A 19 -2.432 -13.279 3.350 1.00 0.00 C ATOM 301 O PHE A 19 -2.870 -14.277 3.887 1.00 0.00 O ATOM 302 CB PHE A 19 -3.179 -11.803 1.465 1.00 0.00 C ATOM 303 CG PHE A 19 -3.954 -10.555 1.118 1.00 0.00 C ATOM 304 CD1 PHE A 19 -5.096 -10.211 1.849 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.525 -9.739 0.065 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.812 -9.052 1.526 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.240 -8.579 -0.258 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.383 -8.236 0.472 1.00 0.00 C ATOM 0 H PHE A 19 -3.115 -10.013 3.134 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.379 -12.449 3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.122 -11.659 1.243 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.522 -12.637 0.854 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.426 -10.840 2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.643 -10.004 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.695 -8.787 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.909 -7.949 -1.071 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.935 -7.342 0.223 1.00 0.00 H new HETATM 318 N NH2 A 20 -1.154 -13.178 3.109 1.00 0.00 N TER 321 NH2 A 20