USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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+ -178:sc= -0.127 (180deg=-0.157) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -0.104 (180deg=-0.738) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS :FLIP no HD1:sc=-0.00952 F(o=-0.7,f=-0.0095) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.812 -1.762 3.435 1.00 0.00 N ATOM 2 CA GLY A 1 54.168 -1.077 2.330 1.00 0.00 C ATOM 3 C GLY A 1 54.841 0.243 2.011 1.00 0.00 C ATOM 4 O GLY A 1 54.366 1.007 1.171 1.00 0.00 O ATOM 0 H1 GLY A 1 54.342 -2.675 3.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.814 -1.924 3.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.742 -1.179 4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.186 -1.716 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 1 53.120 -0.900 2.574 1.00 0.00 H new ATOM 10 N ARG A 2 55.955 0.511 2.686 1.00 0.00 N ATOM 11 CA ARG A 2 56.691 1.751 2.464 1.00 0.00 C ATOM 12 C ARG A 2 57.387 1.724 1.107 1.00 0.00 C ATOM 13 O ARG A 2 58.603 1.544 1.026 1.00 0.00 O ATOM 14 CB ARG A 2 57.733 1.950 3.568 1.00 0.00 C ATOM 15 CG ARG A 2 57.075 1.784 4.945 1.00 0.00 C ATOM 16 CD ARG A 2 56.000 2.860 5.158 1.00 0.00 C ATOM 17 NE ARG A 2 55.740 3.014 6.615 1.00 0.00 N ATOM 18 CZ ARG A 2 55.280 2.006 7.305 1.00 0.00 C ATOM 19 NH1 ARG A 2 54.005 1.925 7.569 1.00 0.00 N ATOM 20 NH2 ARG A 2 56.094 1.080 7.731 1.00 0.00 N ATOM 0 H ARG A 2 56.365 -0.108 3.385 1.00 0.00 H new ATOM 0 HA ARG A 2 55.982 2.578 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.541 1.227 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.178 2.942 3.485 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.628 0.793 5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.831 1.856 5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.329 3.808 4.733 1.00 0.00 H new ATOM 0 HD3 ARG A 2 55.082 2.581 4.641 1.00 0.00 H new ATOM 0 HE ARG A 2 55.921 3.907 7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 2 53.368 2.649 7.236 1.00 0.00 H new ATOM 0 HH12 ARG A 2 53.645 1.138 8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.091 1.143 7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 2 55.734 0.293 8.270 1.00 0.00 H new ATOM 34 N ARG A 3 56.610 1.909 0.045 1.00 0.00 N ATOM 35 CA ARG A 3 57.165 1.907 -1.304 1.00 0.00 C ATOM 36 C ARG A 3 58.045 3.136 -1.517 1.00 0.00 C ATOM 37 O ARG A 3 58.833 3.193 -2.460 1.00 0.00 O ATOM 38 CB ARG A 3 56.032 1.896 -2.334 1.00 0.00 C ATOM 39 CG ARG A 3 56.600 1.622 -3.731 1.00 0.00 C ATOM 40 CD ARG A 3 55.449 1.441 -4.722 1.00 0.00 C ATOM 41 NE ARG A 3 54.657 2.700 -4.798 1.00 0.00 N ATOM 42 CZ ARG A 3 55.206 3.789 -5.267 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.477 3.887 -6.539 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.481 4.778 -4.462 1.00 0.00 N ATOM 0 H ARG A 3 55.602 2.061 0.091 1.00 0.00 H new ATOM 0 HA ARG A 3 57.774 1.012 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.299 1.132 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 3 55.511 2.853 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.238 2.448 -4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.223 0.728 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.840 1.185 -5.707 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.811 0.615 -4.407 1.00 0.00 H new ATOM 0 HE ARG A 3 53.687 2.712 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.260 3.114 -7.168 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.906 4.737 -6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 3 55.267 4.701 -3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 3 55.910 5.629 -4.827 1.00 0.00 H new ATOM 58 N LYS A 4 57.905 4.119 -0.629 1.00 0.00 N ATOM 59 CA LYS A 4 58.691 5.349 -0.723 1.00 0.00 C ATOM 60 C LYS A 4 58.812 6.010 0.650 1.00 0.00 C ATOM 61 O LYS A 4 59.747 5.727 1.399 1.00 0.00 O ATOM 62 CB LYS A 4 58.033 6.311 -1.718 1.00 0.00 C ATOM 63 CG LYS A 4 58.839 7.614 -1.794 1.00 0.00 C ATOM 64 CD LYS A 4 58.390 8.428 -3.010 1.00 0.00 C ATOM 65 CE LYS A 4 59.122 9.771 -3.025 1.00 0.00 C ATOM 66 NZ LYS A 4 58.735 10.560 -1.821 1.00 0.00 N ATOM 0 H LYS A 4 57.259 4.089 0.160 1.00 0.00 H new ATOM 0 HA LYS A 4 59.692 5.102 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.979 5.848 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.009 6.524 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.696 8.195 -0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.903 7.391 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.600 7.877 -3.927 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.313 8.590 -2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 4 60.200 9.610 -3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.873 10.323 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.895 11.571 -2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.729 10.401 -1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.310 10.259 -1.009 1.00 0.00 H new ATOM 80 N ARG A 5 57.865 6.886 0.976 1.00 0.00 N ATOM 81 CA ARG A 5 57.885 7.574 2.263 1.00 0.00 C ATOM 82 C ARG A 5 56.594 8.364 2.464 1.00 0.00 C ATOM 83 O ARG A 5 56.591 9.593 2.403 1.00 0.00 O ATOM 84 CB ARG A 5 59.087 8.531 2.333 1.00 0.00 C ATOM 85 CG ARG A 5 59.312 9.011 3.787 1.00 0.00 C ATOM 86 CD ARG A 5 60.198 8.017 4.554 1.00 0.00 C ATOM 87 NE ARG A 5 60.455 8.540 5.926 1.00 0.00 N ATOM 88 CZ ARG A 5 61.242 9.567 6.097 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.967 10.455 7.012 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.306 9.704 5.352 1.00 0.00 N ATOM 0 H ARG A 5 57.081 7.134 0.373 1.00 0.00 H new ATOM 0 HA ARG A 5 57.972 6.826 3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.982 8.028 1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.915 9.389 1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.780 9.995 3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.353 9.117 4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.709 7.044 4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.140 7.870 4.026 1.00 0.00 H new ATOM 0 HE ARG A 5 60.016 8.095 6.732 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.137 10.347 7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.582 11.257 7.145 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.521 9.009 4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.922 10.506 5.485 1.00 0.00 H new ATOM 104 N LYS A 6 55.499 7.649 2.703 1.00 0.00 N ATOM 105 CA LYS A 6 54.208 8.297 2.910 1.00 0.00 C ATOM 106 C LYS A 6 53.902 9.255 1.761 1.00 0.00 C ATOM 107 O LYS A 6 53.756 10.460 1.964 1.00 0.00 O ATOM 108 CB LYS A 6 54.214 9.066 4.233 1.00 0.00 C ATOM 109 CG LYS A 6 54.514 8.099 5.381 1.00 0.00 C ATOM 110 CD LYS A 6 54.701 8.889 6.678 1.00 0.00 C ATOM 111 CE LYS A 6 54.948 7.920 7.836 1.00 0.00 C ATOM 112 NZ LYS A 6 55.194 8.692 9.086 1.00 0.00 N ATOM 0 H LYS A 6 55.479 6.631 2.758 1.00 0.00 H new ATOM 0 HA LYS A 6 53.436 7.528 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.964 9.857 4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.249 9.547 4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.698 7.385 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.413 7.524 5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.541 9.576 6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.817 9.494 6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.087 7.264 7.965 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.804 7.283 7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.362 8.034 9.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.028 9.301 8.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.364 9.282 9.299 1.00 0.00 H new ATOM 126 N TRP A 7 53.807 8.704 0.555 1.00 0.00 N ATOM 127 CA TRP A 7 53.517 9.507 -0.628 1.00 0.00 C ATOM 128 C TRP A 7 53.049 8.607 -1.766 1.00 0.00 C ATOM 129 O TRP A 7 52.571 9.084 -2.796 1.00 0.00 O ATOM 130 CB TRP A 7 54.767 10.276 -1.060 1.00 0.00 C ATOM 131 CG TRP A 7 54.431 11.171 -2.210 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.092 12.477 -2.104 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.395 10.851 -3.631 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.850 12.985 -3.369 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.023 12.026 -4.346 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.648 9.667 -4.369 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.904 12.026 -5.747 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.530 9.662 -5.779 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.158 10.841 -6.466 1.00 0.00 C ATOM 0 H TRP A 7 53.926 7.708 0.371 1.00 0.00 H new ATOM 0 HA TRP A 7 52.727 10.218 -0.385 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.150 10.865 -0.227 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.555 9.579 -1.346 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.022 13.033 -1.181 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.577 13.950 -3.556 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.933 8.763 -3.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.620 12.928 -6.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.725 8.755 -6.332 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.069 10.833 -7.542 1.00 0.00 H new ATOM 150 N LEU A 8 53.196 7.303 -1.566 1.00 0.00 N ATOM 151 CA LEU A 8 52.794 6.328 -2.572 1.00 0.00 C ATOM 152 C LEU A 8 51.286 6.378 -2.830 1.00 0.00 C ATOM 153 O LEU A 8 50.760 5.575 -3.601 1.00 0.00 O ATOM 154 CB LEU A 8 53.218 4.911 -2.141 1.00 0.00 C ATOM 155 CG LEU A 8 52.471 4.448 -0.871 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.810 2.974 -0.617 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.892 5.289 0.352 1.00 0.00 C ATOM 0 H LEU A 8 53.590 6.897 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 8 53.299 6.582 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.022 4.211 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.292 4.894 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 8 51.399 4.575 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.290 2.630 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.496 2.376 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.885 2.867 -0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.352 4.944 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.964 5.180 0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.657 6.338 0.170 1.00 0.00 H new ATOM 169 N ARG A 9 50.597 7.318 -2.183 1.00 0.00 N ATOM 170 CA ARG A 9 49.155 7.456 -2.355 1.00 0.00 C ATOM 171 C ARG A 9 48.433 6.199 -1.890 1.00 0.00 C ATOM 172 O ARG A 9 47.465 5.762 -2.514 1.00 0.00 O ATOM 173 CB ARG A 9 48.812 7.739 -3.823 1.00 0.00 C ATOM 174 CG ARG A 9 49.747 8.820 -4.380 1.00 0.00 C ATOM 175 CD ARG A 9 49.647 10.093 -3.527 1.00 0.00 C ATOM 176 NE ARG A 9 50.178 11.249 -4.303 1.00 0.00 N ATOM 177 CZ ARG A 9 49.973 12.467 -3.880 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.678 12.939 -2.889 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.064 13.211 -4.449 1.00 0.00 N ATOM 0 H ARG A 9 51.013 7.991 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 9 48.823 8.296 -1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.908 6.826 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.775 8.065 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.774 8.456 -4.385 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.483 9.043 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.610 10.275 -3.245 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.212 9.971 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 9 50.701 11.089 -5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.388 12.357 -2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.519 13.890 -2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.514 12.841 -5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.904 14.163 -4.119 1.00 0.00 H new ATOM 193 N ARG A 10 48.898 5.627 -0.782 1.00 0.00 N ATOM 194 CA ARG A 10 48.270 4.426 -0.235 1.00 0.00 C ATOM 195 C ARG A 10 46.762 4.654 -0.117 1.00 0.00 C ATOM 196 O ARG A 10 46.020 4.435 -1.074 1.00 0.00 O ATOM 197 CB ARG A 10 48.886 4.074 1.140 1.00 0.00 C ATOM 198 CG ARG A 10 49.346 5.353 1.856 1.00 0.00 C ATOM 199 CD ARG A 10 49.659 5.044 3.324 1.00 0.00 C ATOM 200 NE ARG A 10 50.831 4.127 3.399 1.00 0.00 N ATOM 201 CZ ARG A 10 51.370 3.852 4.555 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.626 4.131 4.772 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.653 3.298 5.494 1.00 0.00 N ATOM 0 H ARG A 10 49.698 5.970 -0.250 1.00 0.00 H new ATOM 0 HA ARG A 10 48.449 3.585 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.152 3.549 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.731 3.399 1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.230 5.758 1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.569 6.115 1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.871 5.967 3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.794 4.586 3.803 1.00 0.00 H new ATOM 0 HE ARG A 10 51.212 3.715 2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 10 53.186 4.564 4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.047 3.916 5.676 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.671 3.080 5.324 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.074 3.083 6.398 1.00 0.00 H new ATOM 217 N ILE A 11 46.316 5.115 1.052 1.00 0.00 N ATOM 218 CA ILE A 11 44.895 5.393 1.267 1.00 0.00 C ATOM 219 C ILE A 11 44.605 6.861 0.956 1.00 0.00 C ATOM 220 O ILE A 11 43.471 7.320 1.091 1.00 0.00 O ATOM 221 CB ILE A 11 44.466 5.078 2.729 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.580 5.475 3.709 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.198 3.576 2.877 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.892 6.973 3.593 1.00 0.00 C ATOM 0 H ILE A 11 46.912 5.303 1.858 1.00 0.00 H new ATOM 0 HA ILE A 11 44.322 4.749 0.599 1.00 0.00 H new ATOM 0 HB ILE A 11 43.563 5.645 2.953 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.276 5.239 4.729 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.478 4.894 3.502 1.00 0.00 H new ATOM 0 HG21 ILE A 11 43.898 3.359 3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 11 43.401 3.280 2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.105 3.019 2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.684 7.235 4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 11 46.218 7.199 2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.997 7.550 3.824 1.00 0.00 H new ATOM 236 N GLY A 12 45.634 7.591 0.523 1.00 0.00 N ATOM 237 CA GLY A 12 45.459 8.989 0.186 1.00 0.00 C ATOM 238 C GLY A 12 44.667 9.135 -1.090 1.00 0.00 C ATOM 239 O GLY A 12 43.832 10.028 -1.221 1.00 0.00 O ATOM 0 H GLY A 12 46.582 7.236 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.946 9.503 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.433 9.465 0.072 1.00 0.00 H new ATOM 243 N LYS A 13 44.912 8.232 -2.030 1.00 0.00 N ATOM 244 CA LYS A 13 44.193 8.249 -3.295 1.00 0.00 C ATOM 245 C LYS A 13 42.690 8.310 -3.031 1.00 0.00 C ATOM 246 O LYS A 13 41.901 8.614 -3.924 1.00 0.00 O ATOM 247 CB LYS A 13 44.529 6.984 -4.087 1.00 0.00 C ATOM 248 CG LYS A 13 43.712 6.942 -5.382 1.00 0.00 C ATOM 249 CD LYS A 13 44.257 5.846 -6.304 1.00 0.00 C ATOM 250 CE LYS A 13 44.267 4.494 -5.572 1.00 0.00 C ATOM 251 NZ LYS A 13 44.330 3.392 -6.573 1.00 0.00 N ATOM 0 H LYS A 13 45.599 7.483 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 13 44.490 9.126 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.594 6.963 -4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.316 6.101 -3.485 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.663 6.751 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.759 7.909 -5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.643 5.777 -7.202 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.266 6.101 -6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.122 4.438 -4.899 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.372 4.393 -4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.337 2.476 -6.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.500 3.443 -7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.197 3.487 -7.140 1.00 0.00 H new ATOM 265 N GLY A 14 42.309 8.012 -1.788 1.00 0.00 N ATOM 266 CA GLY A 14 40.909 8.022 -1.385 1.00 0.00 C ATOM 267 C GLY A 14 40.512 9.318 -0.703 1.00 0.00 C ATOM 268 O GLY A 14 39.429 9.847 -0.956 1.00 0.00 O ATOM 0 H GLY A 14 42.957 7.760 -1.042 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.280 7.869 -2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.722 7.187 -0.709 1.00 0.00 H new ATOM 272 N VAL A 15 41.384 9.832 0.176 1.00 0.00 N ATOM 273 CA VAL A 15 41.099 11.080 0.906 1.00 0.00 C ATOM 274 C VAL A 15 42.013 12.211 0.439 1.00 0.00 C ATOM 275 O VAL A 15 41.571 13.347 0.274 1.00 0.00 O ATOM 276 CB VAL A 15 41.289 10.888 2.425 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.213 9.940 2.956 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.672 10.292 2.711 1.00 0.00 C ATOM 0 H VAL A 15 42.285 9.409 0.399 1.00 0.00 H new ATOM 0 HA VAL A 15 40.062 11.342 0.698 1.00 0.00 H new ATOM 0 HB VAL A 15 41.206 11.856 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.346 9.803 4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.227 10.364 2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.298 8.976 2.454 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.796 10.160 3.786 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.762 9.326 2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.443 10.965 2.336 1.00 0.00 H new ATOM 288 N LYS A 16 43.286 11.897 0.230 1.00 0.00 N ATOM 289 CA LYS A 16 44.245 12.902 -0.215 1.00 0.00 C ATOM 290 C LYS A 16 43.813 13.502 -1.551 1.00 0.00 C ATOM 291 O LYS A 16 44.060 14.676 -1.821 1.00 0.00 O ATOM 292 CB LYS A 16 45.634 12.271 -0.352 1.00 0.00 C ATOM 293 CG LYS A 16 46.687 13.374 -0.526 1.00 0.00 C ATOM 294 CD LYS A 16 48.057 12.756 -0.850 1.00 0.00 C ATOM 295 CE LYS A 16 48.674 12.122 0.403 1.00 0.00 C ATOM 296 NZ LYS A 16 50.106 11.803 0.139 1.00 0.00 N ATOM 0 H LYS A 16 43.676 10.964 0.360 1.00 0.00 H new ATOM 0 HA LYS A 16 44.283 13.699 0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.861 11.673 0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.655 11.596 -1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.387 14.050 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.755 13.969 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.946 12.002 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.724 13.523 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.591 12.805 1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.131 11.216 0.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.528 11.373 0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.172 11.137 -0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.618 12.677 -0.097 1.00 0.00 H new ATOM 310 N ILE A 17 43.166 12.690 -2.383 1.00 0.00 N ATOM 311 CA ILE A 17 42.705 13.160 -3.686 1.00 0.00 C ATOM 312 C ILE A 17 41.539 14.141 -3.511 1.00 0.00 C ATOM 313 O ILE A 17 40.904 14.549 -4.484 1.00 0.00 O ATOM 314 CB ILE A 17 42.271 11.959 -4.583 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.312 12.358 -6.085 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.851 11.496 -4.203 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.717 12.128 -6.662 1.00 0.00 C ATOM 0 H ILE A 17 42.951 11.714 -2.181 1.00 0.00 H new ATOM 0 HA ILE A 17 43.529 13.676 -4.179 1.00 0.00 H new ATOM 0 HB ILE A 17 42.969 11.138 -4.419 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.582 11.772 -6.644 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.033 13.406 -6.197 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.560 10.658 -4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.837 11.184 -3.159 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.150 12.318 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.729 12.412 -7.714 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.439 12.734 -6.114 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.981 11.075 -6.567 1.00 0.00 H new ATOM 329 N ILE A 18 41.258 14.505 -2.264 1.00 0.00 N ATOM 330 CA ILE A 18 40.166 15.427 -1.976 1.00 0.00 C ATOM 331 C ILE A 18 38.846 14.853 -2.484 1.00 0.00 C ATOM 332 O ILE A 18 38.487 15.031 -3.648 1.00 0.00 O ATOM 333 CB ILE A 18 40.405 16.798 -2.643 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.845 17.250 -2.366 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.422 17.832 -2.077 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.105 18.615 -3.017 1.00 0.00 C ATOM 0 H ILE A 18 41.767 14.178 -1.443 1.00 0.00 H new ATOM 0 HA ILE A 18 40.122 15.562 -0.895 1.00 0.00 H new ATOM 0 HB ILE A 18 40.248 16.711 -3.718 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.014 17.313 -1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.547 16.513 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.596 18.798 -2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.400 17.509 -2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.571 17.925 -1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.130 18.926 -2.814 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.956 18.539 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.414 19.351 -2.606 1.00 0.00 H new ATOM 348 N GLY A 19 38.128 14.161 -1.604 1.00 0.00 N ATOM 349 CA GLY A 19 36.854 13.566 -1.971 1.00 0.00 C ATOM 350 C GLY A 19 36.054 13.148 -0.754 1.00 0.00 C ATOM 351 O GLY A 19 34.929 12.665 -0.875 1.00 0.00 O ATOM 0 H GLY A 19 38.408 14.001 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.276 14.280 -2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.028 12.698 -2.606 1.00 0.00 H new ATOM 355 N GLY A 20 36.640 13.338 0.423 1.00 0.00 N ATOM 356 CA GLY A 20 35.973 12.979 1.660 1.00 0.00 C ATOM 357 C GLY A 20 36.746 13.451 2.874 1.00 0.00 C ATOM 358 O GLY A 20 37.860 13.962 2.752 1.00 0.00 O ATOM 0 H GLY A 20 37.571 13.737 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.974 13.414 1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.850 11.897 1.706 1.00 0.00 H new ATOM 362 N ALA A 21 36.153 13.284 4.052 1.00 0.00 N ATOM 363 CA ALA A 21 36.802 13.705 5.287 1.00 0.00 C ATOM 364 C ALA A 21 37.222 15.169 5.191 1.00 0.00 C ATOM 365 O ALA A 21 37.959 15.672 6.039 1.00 0.00 O ATOM 366 CB ALA A 21 38.018 12.833 5.555 1.00 0.00 C ATOM 0 H ALA A 21 35.232 12.864 4.177 1.00 0.00 H new ATOM 0 HA ALA A 21 36.096 13.596 6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.499 13.153 6.480 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.706 11.793 5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.722 12.927 4.729 1.00 0.00 H new ATOM 372 N ALA A 22 36.748 15.843 4.149 1.00 0.00 N ATOM 373 CA ALA A 22 37.076 17.248 3.943 1.00 0.00 C ATOM 374 C ALA A 22 36.208 17.840 2.837 1.00 0.00 C ATOM 375 O ALA A 22 36.338 19.015 2.494 1.00 0.00 O ATOM 376 CB ALA A 22 38.547 17.388 3.579 1.00 0.00 C ATOM 0 H ALA A 22 36.138 15.441 3.437 1.00 0.00 H new ATOM 0 HA ALA A 22 36.882 17.792 4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.785 18.441 3.426 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.161 16.990 4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.749 16.834 2.663 1.00 0.00 H new ATOM 382 N LEU A 23 35.321 17.015 2.282 1.00 0.00 N ATOM 383 CA LEU A 23 34.427 17.459 1.212 1.00 0.00 C ATOM 384 C LEU A 23 33.147 16.627 1.209 1.00 0.00 C ATOM 385 O LEU A 23 32.721 16.125 0.168 1.00 0.00 O ATOM 386 CB LEU A 23 35.137 17.327 -0.148 1.00 0.00 C ATOM 387 CG LEU A 23 34.380 18.132 -1.237 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.833 19.601 -1.238 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.669 17.531 -2.621 1.00 0.00 C ATOM 0 H LEU A 23 35.202 16.039 2.554 1.00 0.00 H new ATOM 0 HA LEU A 23 34.166 18.503 1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.162 17.689 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.192 16.277 -0.436 1.00 0.00 H new ATOM 0 HG LEU A 23 33.313 18.082 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.290 20.149 -2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 23 34.628 20.046 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.903 19.652 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.136 18.099 -3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.740 17.574 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.337 16.493 -2.643 1.00 0.00 H new ATOM 401 N ASP A 24 32.537 16.487 2.382 1.00 0.00 N ATOM 402 CA ASP A 24 31.304 15.715 2.509 1.00 0.00 C ATOM 403 C ASP A 24 30.707 15.886 3.902 1.00 0.00 C ATOM 404 O ASP A 24 29.779 15.169 4.282 1.00 0.00 O ATOM 405 CB ASP A 24 31.584 14.232 2.250 1.00 0.00 C ATOM 406 CG ASP A 24 30.261 13.469 2.178 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.283 14.058 1.745 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.247 12.309 2.554 1.00 0.00 O ATOM 0 H ASP A 24 32.873 16.895 3.254 1.00 0.00 H new ATOM 0 HA ASP A 24 30.591 16.083 1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.136 14.113 1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 24 32.208 13.824 3.045 1.00 0.00 H new ATOM 413 N HIS A 25 31.244 16.836 4.659 1.00 0.00 N ATOM 414 CA HIS A 25 30.756 17.089 6.011 1.00 0.00 C ATOM 415 C HIS A 25 29.297 17.538 5.982 1.00 0.00 C ATOM 416 O HIS A 25 28.891 18.309 5.113 1.00 0.00 O ATOM 417 CB HIS A 25 31.612 18.166 6.684 1.00 0.00 C ATOM 418 CG HIS A 25 31.481 19.461 5.929 1.00 0.00 C ATOM 419 ND1 HIS A 25 31.941 19.856 4.698 1.00 0.00 N flip ATOM 420 CD2 HIS A 25 30.794 20.548 6.445 1.00 0.00 C flip ATOM 421 CE1 HIS A 25 31.547 21.169 4.451 1.00 0.00 C flip ATOM 422 NE2 HIS A 25 30.860 21.538 5.535 1.00 0.00 N flip ATOM 0 H HIS A 25 32.011 17.440 4.364 1.00 0.00 H new ATOM 0 HA HIS A 25 30.826 16.162 6.580 1.00 0.00 H new ATOM 0 HB2 HIS A 25 31.295 18.303 7.718 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.656 17.852 6.709 1.00 0.00 H new ATOM 0 HD2 HIS A 25 30.296 20.593 7.402 1.00 0.00 H new ATOM 0 HE1 HIS A 25 31.753 21.761 3.572 1.00 0.00 H new ATOM 0 HE2 HIS A 25 30.437 22.458 5.659 1.00 0.00 H new ATOM 430 N LEU A 26 28.515 17.050 6.940 1.00 0.00 N ATOM 431 CA LEU A 26 27.101 17.404 7.021 1.00 0.00 C ATOM 432 C LEU A 26 26.944 18.810 7.599 1.00 0.00 C ATOM 433 O LEU A 26 26.564 18.976 8.758 1.00 0.00 O ATOM 434 CB LEU A 26 26.357 16.387 7.909 1.00 0.00 C ATOM 435 CG LEU A 26 26.122 15.049 7.167 1.00 0.00 C ATOM 436 CD1 LEU A 26 24.976 15.173 6.144 1.00 0.00 C ATOM 437 CD2 LEU A 26 27.406 14.596 6.455 1.00 0.00 C ATOM 0 H LEU A 26 28.834 16.411 7.668 1.00 0.00 H new ATOM 0 HA LEU A 26 26.674 17.384 6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.933 16.205 8.816 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.399 16.805 8.219 1.00 0.00 H new ATOM 0 HG LEU A 26 25.842 14.303 7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 26 24.834 14.218 5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 26 24.057 15.451 6.659 1.00 0.00 H new ATOM 0 HD13 LEU A 26 25.225 15.939 5.409 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.223 13.654 5.939 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.708 15.354 5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.200 14.459 7.189 1.00 0.00 H new TER 449 LEU A 26