USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc=-0.00485 (180deg=-0.265) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 138:sc= 0.0128 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.421 14.585 0.386 1.00 0.00 N ATOM 2 CA GLY A 1 63.333 13.162 0.655 1.00 0.00 C ATOM 3 C GLY A 1 62.237 12.842 1.652 1.00 0.00 C ATOM 4 O GLY A 1 62.511 12.496 2.801 1.00 0.00 O ATOM 0 H1 GLY A 1 64.182 14.762 -0.300 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.518 14.921 -0.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.627 15.093 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 63.144 12.628 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.289 12.805 1.039 1.00 0.00 H new ATOM 10 N ARG A 2 60.990 12.956 1.209 1.00 0.00 N ATOM 11 CA ARG A 2 59.852 12.675 2.076 1.00 0.00 C ATOM 12 C ARG A 2 58.560 12.627 1.265 1.00 0.00 C ATOM 13 O ARG A 2 57.607 11.943 1.638 1.00 0.00 O ATOM 14 CB ARG A 2 59.740 13.752 3.156 1.00 0.00 C ATOM 15 CG ARG A 2 58.638 13.370 4.147 1.00 0.00 C ATOM 16 CD ARG A 2 58.629 14.364 5.310 1.00 0.00 C ATOM 17 NE ARG A 2 59.878 14.209 6.106 1.00 0.00 N ATOM 18 CZ ARG A 2 60.049 14.909 7.195 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.735 14.413 8.188 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.534 16.104 7.290 1.00 0.00 N ATOM 0 H ARG A 2 60.742 13.239 0.261 1.00 0.00 H new ATOM 0 HA ARG A 2 60.008 11.704 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.691 13.859 3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.516 14.717 2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.669 13.370 3.647 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.804 12.359 4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.551 15.383 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.758 14.192 5.943 1.00 0.00 H new ATOM 0 HE ARG A 2 60.600 13.556 5.801 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.138 13.479 8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.869 14.960 9.039 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.998 16.491 6.514 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.668 16.651 8.141 1.00 0.00 H new ATOM 34 N ARG A 3 58.538 13.359 0.155 1.00 0.00 N ATOM 35 CA ARG A 3 57.359 13.395 -0.705 1.00 0.00 C ATOM 36 C ARG A 3 57.260 12.119 -1.535 1.00 0.00 C ATOM 37 O ARG A 3 56.906 12.160 -2.714 1.00 0.00 O ATOM 38 CB ARG A 3 57.430 14.607 -1.636 1.00 0.00 C ATOM 39 CG ARG A 3 57.275 15.891 -0.818 1.00 0.00 C ATOM 40 CD ARG A 3 57.431 17.104 -1.737 1.00 0.00 C ATOM 41 NE ARG A 3 57.041 18.338 -1.000 1.00 0.00 N ATOM 42 CZ ARG A 3 57.744 18.735 0.025 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.044 18.800 -0.061 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.147 19.066 1.137 1.00 0.00 N ATOM 0 H ARG A 3 59.317 13.932 -0.169 1.00 0.00 H new ATOM 0 HA ARG A 3 56.474 13.472 -0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.382 14.615 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.645 14.546 -2.389 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.298 15.911 -0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.023 15.923 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.462 17.183 -2.080 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.808 16.985 -2.623 1.00 0.00 H new ATOM 0 HE ARG A 3 56.225 18.873 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.511 18.540 -0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.593 19.110 0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.131 19.014 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.697 19.376 1.938 1.00 0.00 H new ATOM 58 N LYS A 4 57.572 10.986 -0.914 1.00 0.00 N ATOM 59 CA LYS A 4 57.512 9.706 -1.611 1.00 0.00 C ATOM 60 C LYS A 4 57.640 8.550 -0.619 1.00 0.00 C ATOM 61 O LYS A 4 57.232 7.425 -0.908 1.00 0.00 O ATOM 62 CB LYS A 4 58.634 9.627 -2.661 1.00 0.00 C ATOM 63 CG LYS A 4 58.334 8.518 -3.698 1.00 0.00 C ATOM 64 CD LYS A 4 57.462 9.069 -4.838 1.00 0.00 C ATOM 65 CE LYS A 4 57.242 7.974 -5.884 1.00 0.00 C ATOM 66 NZ LYS A 4 56.396 6.894 -5.301 1.00 0.00 N ATOM 0 H LYS A 4 57.866 10.927 0.061 1.00 0.00 H new ATOM 0 HA LYS A 4 56.548 9.627 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.734 10.587 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.586 9.425 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.268 8.128 -4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.825 7.686 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.504 9.410 -4.446 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.945 9.933 -5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.760 8.392 -6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.200 7.566 -6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.022 6.296 -6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.969 6.314 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.606 7.318 -4.775 1.00 0.00 H new ATOM 80 N ARG A 5 58.208 8.837 0.548 1.00 0.00 N ATOM 81 CA ARG A 5 58.381 7.812 1.574 1.00 0.00 C ATOM 82 C ARG A 5 57.030 7.233 1.981 1.00 0.00 C ATOM 83 O ARG A 5 56.760 6.050 1.770 1.00 0.00 O ATOM 84 CB ARG A 5 59.067 8.412 2.805 1.00 0.00 C ATOM 85 CG ARG A 5 60.485 8.887 2.440 1.00 0.00 C ATOM 86 CD ARG A 5 61.409 7.690 2.138 1.00 0.00 C ATOM 87 NE ARG A 5 62.820 8.081 2.413 1.00 0.00 N ATOM 88 CZ ARG A 5 63.769 7.190 2.343 1.00 0.00 C ATOM 89 NH1 ARG A 5 64.753 7.215 3.201 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.736 6.270 1.417 1.00 0.00 N ATOM 0 H ARG A 5 58.554 9.761 0.806 1.00 0.00 H new ATOM 0 HA ARG A 5 59.002 7.016 1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.481 9.249 3.186 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.117 7.669 3.601 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.440 9.544 1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.899 9.472 3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.129 6.835 2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.300 7.384 1.098 1.00 0.00 H new ATOM 0 HE ARG A 5 63.044 9.046 2.656 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.779 7.932 3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 5 65.495 6.518 3.146 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.967 6.248 0.747 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.479 5.573 1.363 1.00 0.00 H new ATOM 104 N LYS A 6 56.182 8.078 2.567 1.00 0.00 N ATOM 105 CA LYS A 6 54.850 7.656 3.009 1.00 0.00 C ATOM 106 C LYS A 6 53.854 8.796 2.832 1.00 0.00 C ATOM 107 O LYS A 6 53.234 9.249 3.795 1.00 0.00 O ATOM 108 CB LYS A 6 54.896 7.238 4.480 1.00 0.00 C ATOM 109 CG LYS A 6 56.070 6.283 4.703 1.00 0.00 C ATOM 110 CD LYS A 6 55.989 5.691 6.112 1.00 0.00 C ATOM 111 CE LYS A 6 57.251 4.873 6.395 1.00 0.00 C ATOM 112 NZ LYS A 6 57.241 4.419 7.813 1.00 0.00 N ATOM 0 H LYS A 6 56.393 9.060 2.747 1.00 0.00 H new ATOM 0 HA LYS A 6 54.532 6.807 2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.003 8.117 5.116 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.961 6.753 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.049 5.485 3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.013 6.814 4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.887 6.489 6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.105 5.059 6.202 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.297 4.013 5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.139 5.475 6.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.099 3.863 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.216 5.247 8.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.401 3.830 7.983 1.00 0.00 H new ATOM 126 N TRP A 7 53.706 9.253 1.591 1.00 0.00 N ATOM 127 CA TRP A 7 52.787 10.344 1.278 1.00 0.00 C ATOM 128 C TRP A 7 52.446 10.329 -0.207 1.00 0.00 C ATOM 129 O TRP A 7 51.716 11.190 -0.698 1.00 0.00 O ATOM 130 CB TRP A 7 53.423 11.689 1.639 1.00 0.00 C ATOM 131 CG TRP A 7 53.598 11.783 3.121 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.736 11.480 3.789 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.631 12.201 4.127 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.532 11.685 5.143 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.252 12.130 5.406 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.282 12.635 4.059 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.560 12.476 6.580 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.582 12.986 5.239 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.221 12.905 6.496 1.00 0.00 C ATOM 0 H TRP A 7 54.211 8.884 0.785 1.00 0.00 H new ATOM 0 HA TRP A 7 51.876 10.209 1.860 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.388 11.791 1.142 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.794 12.506 1.285 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.655 11.134 3.338 1.00 0.00 H new ATOM 0 HE1 TRP A 7 55.241 11.527 5.859 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.786 12.698 3.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.052 12.413 7.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.556 13.317 5.177 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.683 13.172 7.393 1.00 0.00 H new ATOM 150 N LEU A 8 52.982 9.341 -0.918 1.00 0.00 N ATOM 151 CA LEU A 8 52.733 9.217 -2.352 1.00 0.00 C ATOM 152 C LEU A 8 51.231 9.316 -2.638 1.00 0.00 C ATOM 153 O LEU A 8 50.723 10.395 -2.946 1.00 0.00 O ATOM 154 CB LEU A 8 53.300 7.876 -2.881 1.00 0.00 C ATOM 155 CG LEU A 8 53.122 6.739 -1.822 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.719 5.426 -2.512 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.439 6.505 -1.057 1.00 0.00 C ATOM 0 H LEU A 8 53.588 8.619 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 8 53.239 10.033 -2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.792 7.601 -3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.357 7.993 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 8 52.342 7.047 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.599 4.643 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.778 5.568 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.495 5.134 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.298 5.711 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.221 6.216 -1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.731 7.423 -0.546 1.00 0.00 H new ATOM 169 N ARG A 9 50.526 8.192 -2.531 1.00 0.00 N ATOM 170 CA ARG A 9 49.084 8.177 -2.778 1.00 0.00 C ATOM 171 C ARG A 9 48.432 6.972 -2.115 1.00 0.00 C ATOM 172 O ARG A 9 47.310 6.597 -2.457 1.00 0.00 O ATOM 173 CB ARG A 9 48.792 8.173 -4.286 1.00 0.00 C ATOM 174 CG ARG A 9 49.604 7.075 -5.004 1.00 0.00 C ATOM 175 CD ARG A 9 49.053 5.669 -4.688 1.00 0.00 C ATOM 176 NE ARG A 9 49.369 4.757 -5.824 1.00 0.00 N ATOM 177 CZ ARG A 9 50.611 4.491 -6.123 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.418 4.028 -5.208 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.045 4.690 -7.337 1.00 0.00 N ATOM 0 H ARG A 9 50.924 7.288 -2.278 1.00 0.00 H new ATOM 0 HA ARG A 9 48.660 9.082 -2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.727 8.011 -4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.037 9.147 -4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.576 7.245 -6.080 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.649 7.135 -4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.495 5.290 -3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 9 47.975 5.714 -4.530 1.00 0.00 H new ATOM 0 HE ARG A 9 48.614 4.340 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.078 3.874 -4.259 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.389 3.820 -5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.414 5.053 -8.051 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.016 4.483 -7.572 1.00 0.00 H new ATOM 193 N ARG A 10 49.130 6.374 -1.149 1.00 0.00 N ATOM 194 CA ARG A 10 48.591 5.213 -0.435 1.00 0.00 C ATOM 195 C ARG A 10 47.125 5.463 -0.061 1.00 0.00 C ATOM 196 O ARG A 10 46.218 5.146 -0.832 1.00 0.00 O ATOM 197 CB ARG A 10 49.435 4.929 0.831 1.00 0.00 C ATOM 198 CG ARG A 10 50.023 6.242 1.380 1.00 0.00 C ATOM 199 CD ARG A 10 50.455 6.050 2.838 1.00 0.00 C ATOM 200 NE ARG A 10 51.120 4.723 2.988 1.00 0.00 N ATOM 201 CZ ARG A 10 51.263 4.192 4.174 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.197 4.943 5.239 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.472 2.909 4.292 1.00 0.00 N ATOM 0 H ARG A 10 50.058 6.668 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 10 48.640 4.340 -1.085 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.816 4.453 1.591 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.239 4.233 0.593 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.877 6.549 0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.282 7.039 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.138 6.847 3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.589 6.111 3.496 1.00 0.00 H new ATOM 0 HE ARG A 10 51.464 4.229 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.034 5.946 5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.309 4.527 6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.524 2.322 3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.584 2.493 5.217 1.00 0.00 H new ATOM 217 N ILE A 11 46.904 6.047 1.112 1.00 0.00 N ATOM 218 CA ILE A 11 45.549 6.350 1.562 1.00 0.00 C ATOM 219 C ILE A 11 45.042 7.595 0.839 1.00 0.00 C ATOM 220 O ILE A 11 43.838 7.840 0.766 1.00 0.00 O ATOM 221 CB ILE A 11 45.517 6.587 3.091 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.111 7.011 3.557 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.515 7.688 3.459 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.057 5.980 3.116 1.00 0.00 C ATOM 0 H ILE A 11 47.639 6.319 1.765 1.00 0.00 H new ATOM 0 HA ILE A 11 44.906 5.500 1.332 1.00 0.00 H new ATOM 0 HB ILE A 11 45.784 5.653 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.097 7.111 4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.865 7.989 3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.492 7.855 4.536 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.518 7.384 3.160 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.246 8.610 2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.072 6.299 3.455 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.058 5.901 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.294 5.009 3.551 1.00 0.00 H new ATOM 236 N GLY A 12 45.975 8.373 0.295 1.00 0.00 N ATOM 237 CA GLY A 12 45.616 9.578 -0.426 1.00 0.00 C ATOM 238 C GLY A 12 44.687 9.275 -1.579 1.00 0.00 C ATOM 239 O GLY A 12 43.746 10.021 -1.846 1.00 0.00 O ATOM 0 H GLY A 12 46.977 8.187 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.136 10.282 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.518 10.062 -0.801 1.00 0.00 H new ATOM 243 N LYS A 13 44.940 8.162 -2.260 1.00 0.00 N ATOM 244 CA LYS A 13 44.099 7.756 -3.381 1.00 0.00 C ATOM 245 C LYS A 13 42.626 7.830 -2.984 1.00 0.00 C ATOM 246 O LYS A 13 41.737 7.838 -3.836 1.00 0.00 O ATOM 247 CB LYS A 13 44.451 6.324 -3.797 1.00 0.00 C ATOM 248 CG LYS A 13 43.526 5.866 -4.929 1.00 0.00 C ATOM 249 CD LYS A 13 44.058 4.564 -5.538 1.00 0.00 C ATOM 250 CE LYS A 13 44.181 3.484 -4.454 1.00 0.00 C ATOM 251 NZ LYS A 13 44.220 2.140 -5.098 1.00 0.00 N ATOM 0 H LYS A 13 45.714 7.529 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 13 44.274 8.430 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.490 6.276 -4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.354 5.654 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.516 5.714 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.464 6.638 -5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.388 4.223 -6.327 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.030 4.740 -5.999 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.085 3.644 -3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.338 3.546 -3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.303 1.406 -4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.346 1.990 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.038 2.085 -5.738 1.00 0.00 H new ATOM 265 N GLY A 14 42.380 7.883 -1.673 1.00 0.00 N ATOM 266 CA GLY A 14 41.024 7.953 -1.140 1.00 0.00 C ATOM 267 C GLY A 14 40.623 9.369 -0.765 1.00 0.00 C ATOM 268 O GLY A 14 39.504 9.794 -1.051 1.00 0.00 O ATOM 0 H GLY A 14 43.109 7.879 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.325 7.564 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.948 7.312 -0.262 1.00 0.00 H new ATOM 272 N VAL A 15 41.534 10.103 -0.113 1.00 0.00 N ATOM 273 CA VAL A 15 41.248 11.487 0.309 1.00 0.00 C ATOM 274 C VAL A 15 41.967 12.493 -0.589 1.00 0.00 C ATOM 275 O VAL A 15 41.391 13.509 -0.976 1.00 0.00 O ATOM 276 CB VAL A 15 41.681 11.724 1.773 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.752 10.952 2.710 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.119 11.241 1.984 1.00 0.00 C ATOM 0 H VAL A 15 42.466 9.770 0.133 1.00 0.00 H new ATOM 0 HA VAL A 15 40.171 11.631 0.225 1.00 0.00 H new ATOM 0 HB VAL A 15 41.625 12.791 1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.057 11.119 3.743 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.728 11.299 2.573 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.808 9.888 2.482 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.413 11.413 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.181 10.176 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.788 11.790 1.321 1.00 0.00 H new ATOM 288 N LYS A 16 43.222 12.209 -0.917 1.00 0.00 N ATOM 289 CA LYS A 16 43.997 13.106 -1.769 1.00 0.00 C ATOM 290 C LYS A 16 43.317 13.272 -3.126 1.00 0.00 C ATOM 291 O LYS A 16 43.276 14.371 -3.679 1.00 0.00 O ATOM 292 CB LYS A 16 45.409 12.552 -1.967 1.00 0.00 C ATOM 293 CG LYS A 16 46.279 13.599 -2.668 1.00 0.00 C ATOM 294 CD LYS A 16 47.684 13.032 -2.889 1.00 0.00 C ATOM 295 CE LYS A 16 48.473 13.966 -3.808 1.00 0.00 C ATOM 296 NZ LYS A 16 49.887 13.502 -3.891 1.00 0.00 N ATOM 0 H LYS A 16 43.721 11.374 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 16 44.057 14.079 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.845 12.288 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.372 11.639 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.833 13.877 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.332 14.506 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.198 12.924 -1.934 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.621 12.038 -3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.025 13.980 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.435 14.986 -3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.217 13.569 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.484 14.099 -3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.947 12.514 -3.572 1.00 0.00 H new ATOM 310 N ILE A 17 42.787 12.174 -3.657 1.00 0.00 N ATOM 311 CA ILE A 17 42.113 12.211 -4.950 1.00 0.00 C ATOM 312 C ILE A 17 41.083 13.339 -4.986 1.00 0.00 C ATOM 313 O ILE A 17 40.985 14.069 -5.972 1.00 0.00 O ATOM 314 CB ILE A 17 41.404 10.873 -5.238 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.833 10.894 -6.664 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.271 10.655 -4.225 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.243 9.524 -7.015 1.00 0.00 C ATOM 0 H ILE A 17 42.811 11.255 -3.216 1.00 0.00 H new ATOM 0 HA ILE A 17 42.871 12.386 -5.713 1.00 0.00 H new ATOM 0 HB ILE A 17 42.121 10.057 -5.148 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.063 11.662 -6.745 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.618 11.154 -7.375 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.774 9.708 -4.434 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.684 10.634 -3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.550 11.469 -4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.841 9.550 -8.028 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.023 8.765 -6.953 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.445 9.281 -6.314 1.00 0.00 H new ATOM 329 N ILE A 18 40.324 13.478 -3.904 1.00 0.00 N ATOM 330 CA ILE A 18 39.311 14.525 -3.825 1.00 0.00 C ATOM 331 C ILE A 18 39.978 15.894 -3.728 1.00 0.00 C ATOM 332 O ILE A 18 39.853 16.724 -4.629 1.00 0.00 O ATOM 333 CB ILE A 18 38.404 14.325 -2.592 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.964 12.857 -2.522 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.170 15.231 -2.701 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.990 12.653 -1.354 1.00 0.00 C ATOM 0 H ILE A 18 40.389 12.885 -3.077 1.00 0.00 H new ATOM 0 HA ILE A 18 38.703 14.469 -4.728 1.00 0.00 H new ATOM 0 HB ILE A 18 38.956 14.585 -1.689 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.487 12.567 -3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.835 12.214 -2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.534 15.086 -1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.487 16.273 -2.750 1.00 0.00 H new ATOM 0 HG23 ILE A 18 36.612 14.979 -3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.684 11.608 -1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.481 12.924 -0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.112 13.283 -1.498 1.00 0.00 H new ATOM 348 N GLY A 19 40.689 16.119 -2.629 1.00 0.00 N ATOM 349 CA GLY A 19 41.373 17.379 -2.419 1.00 0.00 C ATOM 350 C GLY A 19 41.985 17.458 -1.034 1.00 0.00 C ATOM 351 O GLY A 19 41.756 18.417 -0.297 1.00 0.00 O ATOM 0 H GLY A 19 40.804 15.443 -1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.154 17.499 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.671 18.202 -2.555 1.00 0.00 H new ATOM 355 N GLY A 20 42.768 16.440 -0.678 1.00 0.00 N ATOM 356 CA GLY A 20 43.409 16.398 0.629 1.00 0.00 C ATOM 357 C GLY A 20 42.499 15.800 1.680 1.00 0.00 C ATOM 358 O GLY A 20 42.891 14.903 2.425 1.00 0.00 O ATOM 0 H GLY A 20 42.971 15.639 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 20 44.326 15.812 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.695 17.407 0.927 1.00 0.00 H new ATOM 362 N ALA A 21 41.278 16.313 1.734 1.00 0.00 N ATOM 363 CA ALA A 21 40.285 15.851 2.694 1.00 0.00 C ATOM 364 C ALA A 21 38.990 16.617 2.481 1.00 0.00 C ATOM 365 O ALA A 21 38.266 16.895 3.431 1.00 0.00 O ATOM 366 CB ALA A 21 40.793 16.081 4.114 1.00 0.00 C ATOM 0 H ALA A 21 40.949 17.056 1.118 1.00 0.00 H new ATOM 0 HA ALA A 21 40.107 14.785 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.046 15.734 4.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.721 15.529 4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.975 17.145 4.268 1.00 0.00 H new ATOM 372 N ALA A 22 38.723 16.999 1.232 1.00 0.00 N ATOM 373 CA ALA A 22 37.532 17.787 0.943 1.00 0.00 C ATOM 374 C ALA A 22 37.666 19.081 1.721 1.00 0.00 C ATOM 375 O ALA A 22 36.714 19.563 2.336 1.00 0.00 O ATOM 376 CB ALA A 22 36.270 17.030 1.347 1.00 0.00 C ATOM 0 H ALA A 22 39.303 16.780 0.422 1.00 0.00 H new ATOM 0 HA ALA A 22 37.446 17.987 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.394 17.638 1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.214 16.093 0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.300 16.818 2.416 1.00 0.00 H new ATOM 382 N LEU A 23 38.894 19.600 1.724 1.00 0.00 N ATOM 383 CA LEU A 23 39.210 20.804 2.470 1.00 0.00 C ATOM 384 C LEU A 23 38.835 20.556 3.923 1.00 0.00 C ATOM 385 O LEU A 23 38.608 21.487 4.696 1.00 0.00 O ATOM 386 CB LEU A 23 38.443 22.014 1.908 1.00 0.00 C ATOM 387 CG LEU A 23 39.137 22.540 0.644 1.00 0.00 C ATOM 388 CD1 LEU A 23 39.311 21.403 -0.371 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.285 23.652 0.028 1.00 0.00 C ATOM 0 H LEU A 23 39.683 19.200 1.215 1.00 0.00 H new ATOM 0 HA LEU A 23 40.273 21.032 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.417 21.728 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.392 22.802 2.659 1.00 0.00 H new ATOM 0 HG LEU A 23 40.119 22.932 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 23 39.804 21.785 -1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 23 39.919 20.612 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.334 21.002 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.773 24.029 -0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 23 37.303 23.256 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 23 38.171 24.463 0.747 1.00 0.00 H new ATOM 401 N ASP A 24 38.757 19.267 4.268 1.00 0.00 N ATOM 402 CA ASP A 24 38.391 18.843 5.615 1.00 0.00 C ATOM 403 C ASP A 24 37.231 19.685 6.128 1.00 0.00 C ATOM 404 O ASP A 24 37.156 20.038 7.305 1.00 0.00 O ATOM 405 CB ASP A 24 39.603 18.932 6.537 1.00 0.00 C ATOM 406 CG ASP A 24 40.180 20.348 6.501 1.00 0.00 C ATOM 407 OD1 ASP A 24 41.260 20.514 5.960 1.00 0.00 O ATOM 408 OD2 ASP A 24 39.530 21.244 7.016 1.00 0.00 O ATOM 0 H ASP A 24 38.945 18.498 3.625 1.00 0.00 H new ATOM 0 HA ASP A 24 38.064 17.803 5.594 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.316 18.673 7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.361 18.213 6.227 1.00 0.00 H new ATOM 413 N HIS A 25 36.328 19.991 5.203 1.00 0.00 N ATOM 414 CA HIS A 25 35.147 20.785 5.500 1.00 0.00 C ATOM 415 C HIS A 25 34.418 20.230 6.719 1.00 0.00 C ATOM 416 O HIS A 25 34.260 19.018 6.861 1.00 0.00 O ATOM 417 CB HIS A 25 34.218 20.768 4.283 1.00 0.00 C ATOM 418 CG HIS A 25 32.990 21.587 4.571 1.00 0.00 C ATOM 419 ND1 HIS A 25 31.710 21.112 4.328 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.830 22.851 5.082 1.00 0.00 C ATOM 421 CE1 HIS A 25 30.845 22.075 4.689 1.00 0.00 C ATOM 422 NE2 HIS A 25 31.473 23.158 5.156 1.00 0.00 N ATOM 0 H HIS A 25 36.396 19.695 4.229 1.00 0.00 H new ATOM 0 HA HIS A 25 35.450 21.808 5.722 1.00 0.00 H new ATOM 0 HB2 HIS A 25 34.737 21.167 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.935 19.743 4.044 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.634 23.508 5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 25 29.772 21.984 4.611 1.00 0.00 H new ATOM 0 HE2 HIS A 25 31.050 24.023 5.494 1.00 0.00 H new ATOM 430 N LEU A 26 33.977 21.125 7.596 1.00 0.00 N ATOM 431 CA LEU A 26 33.265 20.714 8.801 1.00 0.00 C ATOM 432 C LEU A 26 31.888 20.159 8.444 1.00 0.00 C ATOM 433 O LEU A 26 31.181 20.720 7.607 1.00 0.00 O ATOM 434 CB LEU A 26 33.109 21.905 9.756 1.00 0.00 C ATOM 435 CG LEU A 26 34.433 22.676 9.859 1.00 0.00 C ATOM 436 CD1 LEU A 26 34.259 23.844 10.833 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.545 21.744 10.368 1.00 0.00 C ATOM 0 H LEU A 26 34.099 22.133 7.497 1.00 0.00 H new ATOM 0 HA LEU A 26 33.845 19.933 9.293 1.00 0.00 H new ATOM 0 HB2 LEU A 26 32.321 22.567 9.398 1.00 0.00 H new ATOM 0 HB3 LEU A 26 32.806 21.553 10.742 1.00 0.00 H new ATOM 0 HG LEU A 26 34.709 23.053 8.875 1.00 0.00 H new ATOM 0 HD11 LEU A 26 35.196 24.396 10.911 1.00 0.00 H new ATOM 0 HD12 LEU A 26 33.476 24.508 10.468 1.00 0.00 H new ATOM 0 HD13 LEU A 26 33.981 23.461 11.815 1.00 0.00 H new ATOM 0 HD21 LEU A 26 36.481 22.299 10.438 1.00 0.00 H new ATOM 0 HD22 LEU A 26 35.276 21.360 11.352 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.668 20.912 9.675 1.00 0.00 H new TER 449 LEU A 26