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+ -117:sc= 0.0654 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 154:sc= -0.175 (180deg=-0.881) USER MOD Single : A 25 HIS : no HD1:sc= -6.34! C(o=-6.3!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 59.550 -1.156 1.812 1.00 0.00 N ATOM 2 CA GLY A 1 60.573 -0.394 1.122 1.00 0.00 C ATOM 3 C GLY A 1 60.424 1.097 1.359 1.00 0.00 C ATOM 4 O GLY A 1 59.379 1.562 1.813 1.00 0.00 O ATOM 0 H1 GLY A 1 59.996 -1.776 2.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.894 -0.505 2.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.026 -1.735 1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.557 -0.719 1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.519 -0.599 0.053 1.00 0.00 H new ATOM 10 N ARG A 2 61.477 1.847 1.049 1.00 0.00 N ATOM 11 CA ARG A 2 61.451 3.294 1.235 1.00 0.00 C ATOM 12 C ARG A 2 60.507 3.947 0.230 1.00 0.00 C ATOM 13 O ARG A 2 59.449 4.452 0.600 1.00 0.00 O ATOM 14 CB ARG A 2 62.859 3.868 1.067 1.00 0.00 C ATOM 15 CG ARG A 2 63.784 3.265 2.125 1.00 0.00 C ATOM 16 CD ARG A 2 65.175 3.890 2.005 1.00 0.00 C ATOM 17 NE ARG A 2 65.061 5.373 2.090 1.00 0.00 N ATOM 18 CZ ARG A 2 64.592 5.932 3.172 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.677 5.311 4.317 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.037 7.112 3.110 1.00 0.00 N ATOM 0 H ARG A 2 62.351 1.481 0.671 1.00 0.00 H new ATOM 0 HA ARG A 2 61.092 3.506 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 2 63.237 3.646 0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 2 62.835 4.953 1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 2 63.379 3.443 3.121 1.00 0.00 H new ATOM 0 HG3 ARG A 2 63.847 2.185 1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 2 65.822 3.518 2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 2 65.634 3.603 1.059 1.00 0.00 H new ATOM 0 HE ARG A 2 65.350 5.952 1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 2 65.110 4.389 4.366 1.00 0.00 H new ATOM 0 HH12 ARG A 2 64.310 5.748 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.970 7.598 2.216 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.671 7.548 3.956 1.00 0.00 H new ATOM 34 N ARG A 3 60.900 3.929 -1.042 1.00 0.00 N ATOM 35 CA ARG A 3 60.083 4.522 -2.099 1.00 0.00 C ATOM 36 C ARG A 3 59.878 6.016 -1.853 1.00 0.00 C ATOM 37 O ARG A 3 60.509 6.850 -2.503 1.00 0.00 O ATOM 38 CB ARG A 3 58.727 3.814 -2.179 1.00 0.00 C ATOM 39 CG ARG A 3 58.928 2.295 -2.131 1.00 0.00 C ATOM 40 CD ARG A 3 59.883 1.856 -3.249 1.00 0.00 C ATOM 41 NE ARG A 3 59.578 2.615 -4.495 1.00 0.00 N ATOM 42 CZ ARG A 3 58.462 2.398 -5.136 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.153 1.188 -5.517 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.655 3.389 -5.395 1.00 0.00 N ATOM 0 H ARG A 3 61.774 3.513 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 3 60.607 4.397 -3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.092 4.132 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.215 4.093 -3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.332 2.004 -1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.969 1.789 -2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.916 2.031 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.781 0.786 -3.429 1.00 0.00 H new ATOM 0 HE ARG A 3 60.242 3.305 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.784 0.413 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.281 1.018 -6.018 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.896 4.334 -5.097 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.783 3.219 -5.896 1.00 0.00 H new ATOM 58 N LYS A 4 58.994 6.350 -0.915 1.00 0.00 N ATOM 59 CA LYS A 4 58.714 7.748 -0.591 1.00 0.00 C ATOM 60 C LYS A 4 58.214 7.865 0.847 1.00 0.00 C ATOM 61 O LYS A 4 57.176 8.471 1.109 1.00 0.00 O ATOM 62 CB LYS A 4 57.660 8.304 -1.562 1.00 0.00 C ATOM 63 CG LYS A 4 57.659 9.837 -1.521 1.00 0.00 C ATOM 64 CD LYS A 4 56.655 10.373 -2.543 1.00 0.00 C ATOM 65 CE LYS A 4 56.764 11.897 -2.614 1.00 0.00 C ATOM 66 NZ LYS A 4 55.919 12.405 -3.731 1.00 0.00 N ATOM 0 H LYS A 4 58.461 5.675 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 4 59.632 8.327 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.871 7.960 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.673 7.925 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.398 10.185 -0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.656 10.218 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.850 9.938 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.643 10.083 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.443 12.339 -1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.802 12.191 -2.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.993 13.441 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.245 11.993 -4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.928 12.136 -3.566 1.00 0.00 H new ATOM 80 N ARG A 5 58.961 7.274 1.776 1.00 0.00 N ATOM 81 CA ARG A 5 58.589 7.311 3.188 1.00 0.00 C ATOM 82 C ARG A 5 57.115 6.956 3.364 1.00 0.00 C ATOM 83 O ARG A 5 56.413 7.565 4.172 1.00 0.00 O ATOM 84 CB ARG A 5 58.851 8.708 3.775 1.00 0.00 C ATOM 85 CG ARG A 5 60.369 9.027 3.802 1.00 0.00 C ATOM 86 CD ARG A 5 60.814 9.673 2.481 1.00 0.00 C ATOM 87 NE ARG A 5 60.029 10.918 2.246 1.00 0.00 N ATOM 88 CZ ARG A 5 60.302 11.679 1.220 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.045 11.259 0.012 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.831 12.857 1.403 1.00 0.00 N ATOM 0 H ARG A 5 59.823 6.766 1.578 1.00 0.00 H new ATOM 0 HA ARG A 5 59.198 6.578 3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.329 9.459 3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.447 8.763 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.590 9.698 4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.935 8.111 3.973 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.879 9.903 2.517 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.667 8.976 1.656 1.00 0.00 H new ATOM 0 HE ARG A 5 59.278 11.176 2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.631 10.338 -0.130 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.258 11.852 -0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.032 13.185 2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.044 13.451 0.601 1.00 0.00 H new ATOM 104 N LYS A 6 56.654 5.969 2.603 1.00 0.00 N ATOM 105 CA LYS A 6 55.261 5.542 2.684 1.00 0.00 C ATOM 106 C LYS A 6 54.326 6.727 2.466 1.00 0.00 C ATOM 107 O LYS A 6 53.853 7.340 3.422 1.00 0.00 O ATOM 108 CB LYS A 6 54.985 4.913 4.051 1.00 0.00 C ATOM 109 CG LYS A 6 55.933 3.733 4.271 1.00 0.00 C ATOM 110 CD LYS A 6 55.761 3.196 5.694 1.00 0.00 C ATOM 111 CE LYS A 6 56.636 1.955 5.880 1.00 0.00 C ATOM 112 NZ LYS A 6 56.629 1.552 7.315 1.00 0.00 N ATOM 0 H LYS A 6 57.219 5.453 1.928 1.00 0.00 H new ATOM 0 HA LYS A 6 55.080 4.803 1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.121 5.654 4.838 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.950 4.576 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.724 2.946 3.547 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.965 4.047 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.038 3.961 6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.715 2.948 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.264 1.139 5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.655 2.164 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.224 0.708 7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.003 2.330 7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.655 1.337 7.610 1.00 0.00 H new ATOM 126 N TRP A 7 54.064 7.041 1.201 1.00 0.00 N ATOM 127 CA TRP A 7 53.183 8.156 0.867 1.00 0.00 C ATOM 128 C TRP A 7 52.879 8.168 -0.627 1.00 0.00 C ATOM 129 O TRP A 7 52.284 9.115 -1.142 1.00 0.00 O ATOM 130 CB TRP A 7 53.838 9.478 1.268 1.00 0.00 C ATOM 131 CG TRP A 7 52.896 10.605 0.989 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.019 11.487 -0.032 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.694 10.988 1.720 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.969 12.387 0.022 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.124 12.126 1.082 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.045 10.464 2.867 1.00 0.00 C ATOM 137 CZ2 TRP A 7 49.948 12.727 1.565 1.00 0.00 C ATOM 138 CZ3 TRP A 7 49.861 11.065 3.356 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.314 12.194 2.706 1.00 0.00 C ATOM 0 H TRP A 7 54.445 6.544 0.396 1.00 0.00 H new ATOM 0 HA TRP A 7 52.249 8.034 1.415 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.098 9.461 2.326 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.766 9.620 0.714 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.809 11.488 -0.769 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.836 13.151 -0.641 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.457 9.602 3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.534 13.590 1.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.373 10.659 4.230 1.00 0.00 H new ATOM 0 HH2 TRP A 7 48.410 12.649 3.083 1.00 0.00 H new ATOM 150 N LEU A 8 53.293 7.111 -1.320 1.00 0.00 N ATOM 151 CA LEU A 8 53.063 7.006 -2.761 1.00 0.00 C ATOM 152 C LEU A 8 51.608 7.354 -3.092 1.00 0.00 C ATOM 153 O LEU A 8 51.327 8.400 -3.676 1.00 0.00 O ATOM 154 CB LEU A 8 53.409 5.575 -3.271 1.00 0.00 C ATOM 155 CG LEU A 8 54.406 4.875 -2.311 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.646 4.179 -1.162 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.221 3.823 -3.083 1.00 0.00 C ATOM 0 H LEU A 8 53.787 6.318 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 8 53.717 7.716 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.498 4.982 -3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.840 5.634 -4.270 1.00 0.00 H new ATOM 0 HG LEU A 8 55.074 5.629 -1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.359 3.692 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.075 4.920 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.967 3.433 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.920 3.334 -2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.546 3.079 -3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.775 4.309 -3.886 1.00 0.00 H new ATOM 169 N ARG A 9 50.694 6.468 -2.706 1.00 0.00 N ATOM 170 CA ARG A 9 49.269 6.676 -2.953 1.00 0.00 C ATOM 171 C ARG A 9 48.457 5.803 -1.996 1.00 0.00 C ATOM 172 O ARG A 9 47.257 5.605 -2.184 1.00 0.00 O ATOM 173 CB ARG A 9 48.935 6.331 -4.435 1.00 0.00 C ATOM 174 CG ARG A 9 48.642 7.607 -5.256 1.00 0.00 C ATOM 175 CD ARG A 9 47.213 8.094 -4.984 1.00 0.00 C ATOM 176 NE ARG A 9 47.074 9.504 -5.447 1.00 0.00 N ATOM 177 CZ ARG A 9 47.290 9.806 -6.698 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.046 10.825 -7.001 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.750 9.089 -7.645 1.00 0.00 N ATOM 0 H ARG A 9 50.914 5.598 -2.221 1.00 0.00 H new ATOM 0 HA ARG A 9 49.012 7.721 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.770 5.792 -4.882 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.071 5.667 -4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.356 8.388 -4.995 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.768 7.401 -6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.495 7.457 -5.501 1.00 0.00 H new ATOM 0 HD3 ARG A 9 46.990 8.026 -3.919 1.00 0.00 H new ATOM 0 HE ARG A 9 46.810 10.234 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.468 11.385 -6.260 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.215 11.062 -7.979 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.159 8.292 -7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.919 9.325 -8.623 1.00 0.00 H new ATOM 193 N ARG A 10 49.123 5.290 -0.964 1.00 0.00 N ATOM 194 CA ARG A 10 48.460 4.443 0.027 1.00 0.00 C ATOM 195 C ARG A 10 47.126 5.070 0.454 1.00 0.00 C ATOM 196 O ARG A 10 46.081 4.776 -0.126 1.00 0.00 O ATOM 197 CB ARG A 10 49.384 4.242 1.252 1.00 0.00 C ATOM 198 CG ARG A 10 50.300 5.465 1.429 1.00 0.00 C ATOM 199 CD ARG A 10 50.906 5.462 2.836 1.00 0.00 C ATOM 200 NE ARG A 10 49.837 5.753 3.835 1.00 0.00 N ATOM 201 CZ ARG A 10 50.031 5.483 5.097 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.034 5.084 5.839 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.220 5.612 5.617 1.00 0.00 N ATOM 0 H ARG A 10 50.116 5.444 -0.792 1.00 0.00 H new ATOM 0 HA ARG A 10 48.254 3.470 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.784 4.094 2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.986 3.343 1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.093 5.448 0.682 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.732 6.382 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.362 4.494 3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.697 6.209 2.905 1.00 0.00 H new ATOM 0 HE ARG A 10 48.954 6.163 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.104 4.983 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.185 4.873 6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.999 5.924 5.037 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.371 5.401 6.603 1.00 0.00 H new ATOM 217 N ILE A 11 47.174 5.935 1.464 1.00 0.00 N ATOM 218 CA ILE A 11 45.968 6.603 1.958 1.00 0.00 C ATOM 219 C ILE A 11 45.690 7.848 1.113 1.00 0.00 C ATOM 220 O ILE A 11 44.573 8.360 1.103 1.00 0.00 O ATOM 221 CB ILE A 11 46.142 6.994 3.465 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.794 5.785 4.375 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.276 8.215 3.847 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.273 5.655 4.598 1.00 0.00 C ATOM 0 H ILE A 11 48.030 6.191 1.956 1.00 0.00 H new ATOM 0 HA ILE A 11 45.122 5.921 1.877 1.00 0.00 H new ATOM 0 HB ILE A 11 47.185 7.271 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.175 4.869 3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.294 5.898 5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.426 8.453 4.900 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.565 9.071 3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.225 7.984 3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.071 4.797 5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.896 6.561 5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.775 5.515 3.638 1.00 0.00 H new ATOM 236 N GLY A 12 46.707 8.322 0.404 1.00 0.00 N ATOM 237 CA GLY A 12 46.539 9.491 -0.434 1.00 0.00 C ATOM 238 C GLY A 12 45.420 9.290 -1.428 1.00 0.00 C ATOM 239 O GLY A 12 44.622 10.192 -1.676 1.00 0.00 O ATOM 0 H GLY A 12 47.643 7.918 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.326 10.361 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.468 9.699 -0.965 1.00 0.00 H new ATOM 243 N LYS A 13 45.342 8.086 -1.983 1.00 0.00 N ATOM 244 CA LYS A 13 44.288 7.765 -2.938 1.00 0.00 C ATOM 245 C LYS A 13 42.933 8.179 -2.373 1.00 0.00 C ATOM 246 O LYS A 13 41.945 8.284 -3.099 1.00 0.00 O ATOM 247 CB LYS A 13 44.290 6.262 -3.223 1.00 0.00 C ATOM 248 CG LYS A 13 43.164 5.920 -4.202 1.00 0.00 C ATOM 249 CD LYS A 13 43.350 4.490 -4.722 1.00 0.00 C ATOM 250 CE LYS A 13 43.411 3.504 -3.547 1.00 0.00 C ATOM 251 NZ LYS A 13 43.126 2.128 -4.043 1.00 0.00 N ATOM 0 H LYS A 13 45.990 7.322 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 13 44.469 8.308 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.251 5.963 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.159 5.706 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.197 6.015 -3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.166 6.623 -5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.526 4.226 -5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.266 4.425 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.395 3.538 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.686 3.785 -2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.167 1.457 -3.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.178 2.102 -4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.834 1.863 -4.757 1.00 0.00 H new ATOM 265 N GLY A 14 42.906 8.415 -1.061 1.00 0.00 N ATOM 266 CA GLY A 14 41.691 8.822 -0.370 1.00 0.00 C ATOM 267 C GLY A 14 41.652 10.317 -0.112 1.00 0.00 C ATOM 268 O GLY A 14 40.631 10.963 -0.346 1.00 0.00 O ATOM 0 H GLY A 14 43.722 8.329 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.824 8.535 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.618 8.289 0.578 1.00 0.00 H new ATOM 272 N VAL A 15 42.768 10.877 0.380 1.00 0.00 N ATOM 273 CA VAL A 15 42.832 12.320 0.675 1.00 0.00 C ATOM 274 C VAL A 15 43.590 13.078 -0.418 1.00 0.00 C ATOM 275 O VAL A 15 43.187 14.173 -0.811 1.00 0.00 O ATOM 276 CB VAL A 15 43.521 12.584 2.032 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.620 12.086 3.164 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.862 11.849 2.095 1.00 0.00 C ATOM 0 H VAL A 15 43.627 10.364 0.580 1.00 0.00 H new ATOM 0 HA VAL A 15 41.803 12.678 0.716 1.00 0.00 H new ATOM 0 HB VAL A 15 43.695 13.655 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.104 12.271 4.123 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.668 12.615 3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.445 11.017 3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.338 12.043 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.695 10.778 1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.509 12.202 1.292 1.00 0.00 H new ATOM 288 N LYS A 16 44.685 12.502 -0.902 1.00 0.00 N ATOM 289 CA LYS A 16 45.476 13.154 -1.942 1.00 0.00 C ATOM 290 C LYS A 16 44.619 13.443 -3.171 1.00 0.00 C ATOM 291 O LYS A 16 44.722 14.513 -3.772 1.00 0.00 O ATOM 292 CB LYS A 16 46.666 12.276 -2.338 1.00 0.00 C ATOM 293 CG LYS A 16 47.583 13.055 -3.284 1.00 0.00 C ATOM 294 CD LYS A 16 48.856 12.246 -3.543 1.00 0.00 C ATOM 295 CE LYS A 16 49.820 13.070 -4.398 1.00 0.00 C ATOM 296 NZ LYS A 16 50.160 14.334 -3.686 1.00 0.00 N ATOM 0 H LYS A 16 45.043 11.597 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 16 45.846 14.098 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.218 11.971 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.314 11.366 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.069 13.254 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.836 14.021 -2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.329 11.980 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.610 11.313 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.726 12.498 -4.598 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.366 13.295 -5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.091 14.672 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.440 15.055 -3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.187 14.159 -2.661 1.00 0.00 H new ATOM 310 N ILE A 17 43.772 12.486 -3.543 1.00 0.00 N ATOM 311 CA ILE A 17 42.905 12.662 -4.704 1.00 0.00 C ATOM 312 C ILE A 17 41.852 13.741 -4.419 1.00 0.00 C ATOM 313 O ILE A 17 40.962 13.987 -5.230 1.00 0.00 O ATOM 314 CB ILE A 17 42.215 11.318 -5.078 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.711 11.365 -6.534 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.037 11.038 -4.133 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.169 9.990 -6.947 1.00 0.00 C ATOM 0 H ILE A 17 43.668 11.592 -3.064 1.00 0.00 H new ATOM 0 HA ILE A 17 43.515 12.982 -5.548 1.00 0.00 H new ATOM 0 HB ILE A 17 42.947 10.517 -4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.929 12.118 -6.633 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.523 11.660 -7.199 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.566 10.095 -4.409 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.400 10.976 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.308 11.844 -4.212 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.815 10.033 -7.977 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.962 9.247 -6.866 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.344 9.712 -6.291 1.00 0.00 H new ATOM 329 N ILE A 18 41.964 14.374 -3.254 1.00 0.00 N ATOM 330 CA ILE A 18 41.022 15.417 -2.863 1.00 0.00 C ATOM 331 C ILE A 18 39.608 14.849 -2.773 1.00 0.00 C ATOM 332 O ILE A 18 38.940 14.654 -3.787 1.00 0.00 O ATOM 333 CB ILE A 18 41.028 16.586 -3.873 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.481 16.972 -4.188 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.289 17.792 -3.276 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.515 18.209 -5.096 1.00 0.00 C ATOM 0 H ILE A 18 42.694 14.184 -2.568 1.00 0.00 H new ATOM 0 HA ILE A 18 41.335 15.790 -1.888 1.00 0.00 H new ATOM 0 HB ILE A 18 40.524 16.279 -4.790 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.020 17.176 -3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.989 16.140 -4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.296 18.614 -3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.259 17.514 -3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.787 18.106 -2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.550 18.473 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.994 17.991 -6.028 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.025 19.043 -4.593 1.00 0.00 H new ATOM 348 N GLY A 19 39.163 14.586 -1.548 1.00 0.00 N ATOM 349 CA GLY A 19 37.834 14.043 -1.329 1.00 0.00 C ATOM 350 C GLY A 19 37.410 14.158 0.122 1.00 0.00 C ATOM 351 O GLY A 19 36.600 15.014 0.475 1.00 0.00 O ATOM 0 H GLY A 19 39.704 14.741 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.118 14.570 -1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.815 12.996 -1.631 1.00 0.00 H new ATOM 355 N GLY A 20 37.961 13.292 0.965 1.00 0.00 N ATOM 356 CA GLY A 20 37.634 13.309 2.378 1.00 0.00 C ATOM 357 C GLY A 20 38.178 14.544 3.067 1.00 0.00 C ATOM 358 O GLY A 20 37.610 15.019 4.050 1.00 0.00 O ATOM 0 H GLY A 20 38.633 12.574 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.552 13.271 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.040 12.418 2.856 1.00 0.00 H new ATOM 362 N ALA A 21 39.285 15.065 2.548 1.00 0.00 N ATOM 363 CA ALA A 21 39.901 16.255 3.126 1.00 0.00 C ATOM 364 C ALA A 21 38.907 17.410 3.142 1.00 0.00 C ATOM 365 O ALA A 21 38.552 17.923 4.203 1.00 0.00 O ATOM 366 CB ALA A 21 41.133 16.640 2.323 1.00 0.00 C ATOM 0 H ALA A 21 39.771 14.686 1.735 1.00 0.00 H new ATOM 0 HA ALA A 21 40.197 16.035 4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 21 41.588 17.529 2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.850 15.819 2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.845 16.848 1.293 1.00 0.00 H new ATOM 372 N ALA A 22 38.458 17.815 1.958 1.00 0.00 N ATOM 373 CA ALA A 22 37.500 18.908 1.851 1.00 0.00 C ATOM 374 C ALA A 22 36.244 18.589 2.653 1.00 0.00 C ATOM 375 O ALA A 22 35.647 19.471 3.271 1.00 0.00 O ATOM 376 CB ALA A 22 37.140 19.140 0.391 1.00 0.00 C ATOM 0 H ALA A 22 38.740 17.406 1.067 1.00 0.00 H new ATOM 0 HA ALA A 22 37.953 19.814 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.424 19.958 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 22 38.040 19.395 -0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.699 18.234 -0.023 1.00 0.00 H new ATOM 382 N LEU A 23 35.847 17.318 2.639 1.00 0.00 N ATOM 383 CA LEU A 23 34.660 16.882 3.371 1.00 0.00 C ATOM 384 C LEU A 23 34.994 16.719 4.857 1.00 0.00 C ATOM 385 O LEU A 23 34.571 15.760 5.500 1.00 0.00 O ATOM 386 CB LEU A 23 34.154 15.544 2.772 1.00 0.00 C ATOM 387 CG LEU A 23 32.618 15.460 2.816 1.00 0.00 C ATOM 388 CD1 LEU A 23 32.160 14.186 2.105 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.138 15.426 4.270 1.00 0.00 C ATOM 0 H LEU A 23 36.327 16.575 2.131 1.00 0.00 H new ATOM 0 HA LEU A 23 33.874 17.631 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.496 15.451 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.583 14.709 3.327 1.00 0.00 H new ATOM 0 HG LEU A 23 32.198 16.334 2.319 1.00 0.00 H new ATOM 0 HD11 LEU A 23 31.072 14.124 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 23 32.494 14.208 1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 23 32.587 13.317 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.050 15.367 4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.560 14.555 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.463 16.332 4.782 1.00 0.00 H new ATOM 401 N ASP A 24 35.760 17.666 5.390 1.00 0.00 N ATOM 402 CA ASP A 24 36.147 17.619 6.796 1.00 0.00 C ATOM 403 C ASP A 24 36.747 18.954 7.228 1.00 0.00 C ATOM 404 O ASP A 24 36.814 19.258 8.419 1.00 0.00 O ATOM 405 CB ASP A 24 37.167 16.502 7.021 1.00 0.00 C ATOM 406 CG ASP A 24 37.530 16.434 8.507 1.00 0.00 C ATOM 407 OD1 ASP A 24 38.197 17.342 8.975 1.00 0.00 O ATOM 408 OD2 ASP A 24 37.134 15.476 9.150 1.00 0.00 O ATOM 0 H ASP A 24 36.122 18.468 4.875 1.00 0.00 H new ATOM 0 HA ASP A 24 35.257 17.421 7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.756 15.548 6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 24 38.061 16.686 6.425 1.00 0.00 H new ATOM 413 N HIS A 25 37.180 19.748 6.250 1.00 0.00 N ATOM 414 CA HIS A 25 37.776 21.058 6.526 1.00 0.00 C ATOM 415 C HIS A 25 38.700 21.001 7.741 1.00 0.00 C ATOM 416 O HIS A 25 38.258 21.164 8.878 1.00 0.00 O ATOM 417 CB HIS A 25 36.677 22.099 6.762 1.00 0.00 C ATOM 418 CG HIS A 25 35.720 21.599 7.810 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.691 20.721 7.510 1.00 0.00 N ATOM 420 CD2 HIS A 25 35.622 21.846 9.156 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.025 20.471 8.652 1.00 0.00 C ATOM 422 NE2 HIS A 25 34.550 21.132 9.686 1.00 0.00 N ATOM 0 H HIS A 25 37.130 19.509 5.260 1.00 0.00 H new ATOM 0 HA HIS A 25 38.368 21.345 5.657 1.00 0.00 H new ATOM 0 HB2 HIS A 25 37.119 23.043 7.081 1.00 0.00 H new ATOM 0 HB3 HIS A 25 36.143 22.295 5.832 1.00 0.00 H new ATOM 0 HD2 HIS A 25 36.276 22.495 9.719 1.00 0.00 H new ATOM 0 HE1 HIS A 25 33.170 19.815 8.723 1.00 0.00 H new ATOM 0 HE2 HIS A 25 34.234 21.117 10.656 1.00 0.00 H new ATOM 430 N LEU A 26 39.986 20.772 7.490 1.00 0.00 N ATOM 431 CA LEU A 26 40.964 20.699 8.570 1.00 0.00 C ATOM 432 C LEU A 26 41.187 22.080 9.183 1.00 0.00 C ATOM 433 O LEU A 26 42.305 22.427 9.562 1.00 0.00 O ATOM 434 CB LEU A 26 42.292 20.146 8.039 1.00 0.00 C ATOM 435 CG LEU A 26 42.031 18.949 7.118 1.00 0.00 C ATOM 436 CD1 LEU A 26 43.371 18.354 6.674 1.00 0.00 C ATOM 437 CD2 LEU A 26 41.214 17.883 7.863 1.00 0.00 C ATOM 0 H LEU A 26 40.372 20.635 6.556 1.00 0.00 H new ATOM 0 HA LEU A 26 40.580 20.031 9.341 1.00 0.00 H new ATOM 0 HB2 LEU A 26 42.828 20.924 7.495 1.00 0.00 H new ATOM 0 HB3 LEU A 26 42.928 19.843 8.871 1.00 0.00 H new ATOM 0 HG LEU A 26 41.468 19.280 6.245 1.00 0.00 H new ATOM 0 HD11 LEU A 26 43.191 17.502 6.018 1.00 0.00 H new ATOM 0 HD12 LEU A 26 43.945 19.110 6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 26 43.932 18.026 7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 26 41.033 17.036 7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 26 41.768 17.547 8.740 1.00 0.00 H new ATOM 0 HD23 LEU A 26 40.261 18.309 8.177 1.00 0.00 H new TER 449 LEU A 26