USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 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+ -166:sc= 0.236 (180deg=-0.0559) USER MOD Single : A 25 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.090 -1.775 -4.050 1.00 0.00 N ATOM 2 CA GLY A 1 52.618 -0.446 -3.707 1.00 0.00 C ATOM 3 C GLY A 1 53.519 0.232 -2.694 1.00 0.00 C ATOM 4 O GLY A 1 53.356 0.056 -1.486 1.00 0.00 O ATOM 0 H1 GLY A 1 52.446 -2.204 -4.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.045 -1.710 -4.457 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.118 -2.365 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 1 52.563 0.163 -4.609 1.00 0.00 H new ATOM 0 HA3 GLY A 1 51.607 -0.513 -3.306 1.00 0.00 H new ATOM 10 N ARG A 2 54.477 1.013 -3.191 1.00 0.00 N ATOM 11 CA ARG A 2 55.416 1.729 -2.322 1.00 0.00 C ATOM 12 C ARG A 2 55.860 3.029 -2.984 1.00 0.00 C ATOM 13 O ARG A 2 56.036 4.048 -2.318 1.00 0.00 O ATOM 14 CB ARG A 2 56.645 0.856 -2.044 1.00 0.00 C ATOM 15 CG ARG A 2 56.244 -0.358 -1.200 1.00 0.00 C ATOM 16 CD ARG A 2 57.503 -1.081 -0.718 1.00 0.00 C ATOM 17 NE ARG A 2 58.466 -1.205 -1.848 1.00 0.00 N ATOM 18 CZ ARG A 2 59.658 -1.692 -1.639 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.713 -0.967 -1.890 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.794 -2.907 -1.181 1.00 0.00 N ATOM 0 H ARG A 2 54.625 1.167 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 2 54.913 1.957 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.087 0.526 -2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.404 1.438 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.645 -0.040 -0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.625 -1.035 -1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.959 -0.530 0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.245 -2.069 -0.336 1.00 0.00 H new ATOM 0 HE ARG A 2 58.193 -0.909 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.606 -0.019 -2.250 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.645 -1.348 -1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.969 -3.474 -0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.725 -3.289 -1.017 1.00 0.00 H new ATOM 34 N ARG A 3 56.039 2.983 -4.300 1.00 0.00 N ATOM 35 CA ARG A 3 56.462 4.162 -5.048 1.00 0.00 C ATOM 36 C ARG A 3 57.699 4.790 -4.411 1.00 0.00 C ATOM 37 O ARG A 3 58.816 4.311 -4.608 1.00 0.00 O ATOM 38 CB ARG A 3 55.322 5.184 -5.103 1.00 0.00 C ATOM 39 CG ARG A 3 54.205 4.657 -6.008 1.00 0.00 C ATOM 40 CD ARG A 3 53.074 5.685 -6.082 1.00 0.00 C ATOM 41 NE ARG A 3 53.577 6.936 -6.713 1.00 0.00 N ATOM 42 CZ ARG A 3 52.753 7.915 -6.969 1.00 0.00 C ATOM 43 NH1 ARG A 3 52.724 8.451 -8.158 1.00 0.00 N ATOM 44 NH2 ARG A 3 51.957 8.358 -6.034 1.00 0.00 N ATOM 0 H ARG A 3 55.899 2.148 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 3 56.716 3.855 -6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 3 54.936 5.368 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 3 55.692 6.137 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 3 54.595 4.459 -7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 3 53.825 3.711 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 3 52.241 5.284 -6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 3 52.695 5.897 -5.082 1.00 0.00 H new ATOM 0 HE ARG A 3 54.566 7.028 -6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.346 8.105 -8.889 1.00 0.00 H new ATOM 0 HH12 ARG A 3 52.079 9.216 -8.357 1.00 0.00 H new ATOM 0 HH21 ARG A 3 51.979 7.939 -5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 3 51.313 9.123 -6.233 1.00 0.00 H new ATOM 58 N LYS A 4 57.501 5.867 -3.650 1.00 0.00 N ATOM 59 CA LYS A 4 58.618 6.550 -2.997 1.00 0.00 C ATOM 60 C LYS A 4 58.970 5.865 -1.675 1.00 0.00 C ATOM 61 O LYS A 4 59.937 5.107 -1.602 1.00 0.00 O ATOM 62 CB LYS A 4 58.259 8.024 -2.757 1.00 0.00 C ATOM 63 CG LYS A 4 57.561 8.585 -3.998 1.00 0.00 C ATOM 64 CD LYS A 4 57.455 10.108 -3.886 1.00 0.00 C ATOM 65 CE LYS A 4 56.746 10.663 -5.123 1.00 0.00 C ATOM 66 NZ LYS A 4 56.522 12.126 -4.954 1.00 0.00 N ATOM 0 H LYS A 4 56.587 6.282 -3.472 1.00 0.00 H new ATOM 0 HA LYS A 4 59.490 6.499 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.608 8.114 -1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.160 8.599 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.119 8.315 -4.894 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.567 8.148 -4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.904 10.380 -2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.449 10.547 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.347 10.477 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.794 10.153 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.040 12.503 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.932 12.292 -4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.437 12.606 -4.835 1.00 0.00 H new ATOM 80 N ARG A 5 58.179 6.131 -0.640 1.00 0.00 N ATOM 81 CA ARG A 5 58.407 5.535 0.673 1.00 0.00 C ATOM 82 C ARG A 5 57.256 5.892 1.608 1.00 0.00 C ATOM 83 O ARG A 5 56.600 5.016 2.169 1.00 0.00 O ATOM 84 CB ARG A 5 59.731 6.044 1.267 1.00 0.00 C ATOM 85 CG ARG A 5 60.150 5.152 2.443 1.00 0.00 C ATOM 86 CD ARG A 5 61.268 5.834 3.237 1.00 0.00 C ATOM 87 NE ARG A 5 61.725 4.927 4.328 1.00 0.00 N ATOM 88 CZ ARG A 5 62.753 5.257 5.063 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.928 4.753 4.804 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.605 6.090 6.055 1.00 0.00 N ATOM 0 H ARG A 5 57.374 6.756 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 5 58.462 4.452 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.508 6.042 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.617 7.075 1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.294 4.963 3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.491 4.185 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 5 62.101 6.076 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.910 6.774 3.657 1.00 0.00 H new ATOM 0 HE ARG A 5 61.235 4.049 4.500 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.044 4.102 4.028 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.731 5.010 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.686 6.484 6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.408 6.348 6.629 1.00 0.00 H new ATOM 104 N LYS A 6 57.014 7.197 1.757 1.00 0.00 N ATOM 105 CA LYS A 6 55.935 7.702 2.614 1.00 0.00 C ATOM 106 C LYS A 6 55.151 8.781 1.873 1.00 0.00 C ATOM 107 O LYS A 6 55.669 9.412 0.951 1.00 0.00 O ATOM 108 CB LYS A 6 56.511 8.306 3.903 1.00 0.00 C ATOM 109 CG LYS A 6 57.451 7.311 4.601 1.00 0.00 C ATOM 110 CD LYS A 6 56.648 6.173 5.249 1.00 0.00 C ATOM 111 CE LYS A 6 57.555 5.381 6.194 1.00 0.00 C ATOM 112 NZ LYS A 6 56.775 4.273 6.817 1.00 0.00 N ATOM 0 H LYS A 6 57.554 7.928 1.293 1.00 0.00 H new ATOM 0 HA LYS A 6 55.279 6.870 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 6 57.053 9.222 3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.699 8.579 4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 6 58.156 6.900 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 6 58.038 7.828 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.799 6.580 5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.244 5.515 4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.406 4.978 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.956 6.037 6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.390 3.734 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.977 4.669 7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.413 3.642 6.073 1.00 0.00 H new ATOM 126 N TRP A 7 53.904 8.990 2.284 1.00 0.00 N ATOM 127 CA TRP A 7 53.052 10.001 1.662 1.00 0.00 C ATOM 128 C TRP A 7 52.838 9.704 0.180 1.00 0.00 C ATOM 129 O TRP A 7 52.187 10.476 -0.525 1.00 0.00 O ATOM 130 CB TRP A 7 53.677 11.392 1.824 1.00 0.00 C ATOM 131 CG TRP A 7 52.679 12.441 1.444 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.615 13.054 0.239 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.605 13.007 2.250 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.570 13.962 0.249 1.00 0.00 N ATOM 135 CE2 TRP A 7 50.915 13.973 1.464 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.162 12.780 3.578 1.00 0.00 C ATOM 137 CZ2 TRP A 7 49.821 14.693 1.977 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.062 13.503 4.099 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.393 14.457 3.299 1.00 0.00 C ATOM 0 H TRP A 7 53.460 8.474 3.044 1.00 0.00 H new ATOM 0 HA TRP A 7 52.084 9.978 2.162 1.00 0.00 H new ATOM 0 HB2 TRP A 7 53.999 11.539 2.855 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.565 11.477 1.198 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.273 12.865 -0.596 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.315 14.551 -0.544 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.667 12.052 4.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.313 15.421 1.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.733 13.325 5.112 1.00 0.00 H new ATOM 0 HH2 TRP A 7 48.554 15.005 3.701 1.00 0.00 H new ATOM 150 N LEU A 8 53.378 8.582 -0.290 1.00 0.00 N ATOM 151 CA LEU A 8 53.225 8.198 -1.692 1.00 0.00 C ATOM 152 C LEU A 8 51.766 8.368 -2.133 1.00 0.00 C ATOM 153 O LEU A 8 51.385 9.412 -2.664 1.00 0.00 O ATOM 154 CB LEU A 8 53.676 6.730 -1.894 1.00 0.00 C ATOM 155 CG LEU A 8 53.282 5.854 -0.660 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.775 4.478 -1.120 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.498 5.650 0.264 1.00 0.00 C ATOM 0 H LEU A 8 53.921 7.927 0.273 1.00 0.00 H new ATOM 0 HA LEU A 8 53.852 8.847 -2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.217 6.324 -2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.755 6.693 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 8 52.492 6.373 -0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.505 3.880 -0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.900 4.607 -1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.560 3.970 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.207 5.038 1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.294 5.149 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.854 6.618 0.616 1.00 0.00 H new ATOM 169 N ARG A 9 50.959 7.336 -1.905 1.00 0.00 N ATOM 170 CA ARG A 9 49.547 7.376 -2.274 1.00 0.00 C ATOM 171 C ARG A 9 48.777 6.312 -1.500 1.00 0.00 C ATOM 172 O ARG A 9 47.726 5.847 -1.941 1.00 0.00 O ATOM 173 CB ARG A 9 49.398 7.148 -3.793 1.00 0.00 C ATOM 174 CG ARG A 9 48.053 7.725 -4.302 1.00 0.00 C ATOM 175 CD ARG A 9 48.215 9.202 -4.689 1.00 0.00 C ATOM 176 NE ARG A 9 46.878 9.775 -5.023 1.00 0.00 N ATOM 177 CZ ARG A 9 46.789 10.856 -5.750 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.763 11.724 -5.754 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.724 11.068 -6.474 1.00 0.00 N ATOM 0 H ARG A 9 51.257 6.464 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 9 49.137 8.354 -2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.226 7.622 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.449 6.082 -4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.707 7.153 -5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.292 7.627 -3.528 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.666 9.758 -3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.886 9.294 -5.543 1.00 0.00 H new ATOM 0 HE ARG A 9 46.031 9.321 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.596 11.559 -5.189 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.692 12.568 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 9 44.962 10.390 -6.472 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.653 11.912 -7.042 1.00 0.00 H new ATOM 193 N ARG A 10 49.307 5.937 -0.338 1.00 0.00 N ATOM 194 CA ARG A 10 48.658 4.932 0.498 1.00 0.00 C ATOM 195 C ARG A 10 47.178 5.283 0.680 1.00 0.00 C ATOM 196 O ARG A 10 46.331 4.857 -0.106 1.00 0.00 O ATOM 197 CB ARG A 10 49.371 4.832 1.868 1.00 0.00 C ATOM 198 CG ARG A 10 49.985 6.190 2.244 1.00 0.00 C ATOM 199 CD ARG A 10 50.356 6.196 3.729 1.00 0.00 C ATOM 200 NE ARG A 10 51.132 4.966 4.051 1.00 0.00 N ATOM 201 CZ ARG A 10 51.622 4.798 5.249 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.909 4.896 5.446 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.827 4.532 6.248 1.00 0.00 N ATOM 0 H ARG A 10 50.176 6.310 0.043 1.00 0.00 H new ATOM 0 HA ARG A 10 48.727 3.961 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.661 4.520 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.150 4.071 1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.871 6.380 1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.276 6.991 2.033 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.945 7.083 3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.454 6.241 4.340 1.00 0.00 H new ATOM 0 HE ARG A 10 51.280 4.255 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 10 53.530 5.104 4.664 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.293 4.765 6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.822 4.455 6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.210 4.401 7.184 1.00 0.00 H new ATOM 217 N ILE A 11 46.874 6.066 1.713 1.00 0.00 N ATOM 218 CA ILE A 11 45.494 6.472 1.977 1.00 0.00 C ATOM 219 C ILE A 11 45.139 7.708 1.155 1.00 0.00 C ATOM 220 O ILE A 11 43.967 8.059 1.027 1.00 0.00 O ATOM 221 CB ILE A 11 45.284 6.794 3.473 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.378 7.775 3.956 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.349 5.490 4.283 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.943 8.464 5.258 1.00 0.00 C ATOM 0 H ILE A 11 47.558 6.430 2.376 1.00 0.00 H new ATOM 0 HA ILE A 11 44.848 5.640 1.697 1.00 0.00 H new ATOM 0 HB ILE A 11 44.309 7.260 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.312 7.237 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.569 8.524 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.201 5.711 5.340 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.568 4.810 3.942 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.324 5.023 4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.724 9.151 5.585 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.021 9.019 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.776 7.712 6.029 1.00 0.00 H new ATOM 236 N GLY A 12 46.156 8.363 0.599 1.00 0.00 N ATOM 237 CA GLY A 12 45.925 9.547 -0.206 1.00 0.00 C ATOM 238 C GLY A 12 44.942 9.262 -1.313 1.00 0.00 C ATOM 239 O GLY A 12 43.993 10.014 -1.521 1.00 0.00 O ATOM 0 H GLY A 12 47.135 8.093 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.546 10.352 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.867 9.892 -0.631 1.00 0.00 H new ATOM 243 N LYS A 13 45.146 8.148 -2.014 1.00 0.00 N ATOM 244 CA LYS A 13 44.233 7.757 -3.089 1.00 0.00 C ATOM 245 C LYS A 13 42.784 7.929 -2.626 1.00 0.00 C ATOM 246 O LYS A 13 41.864 8.019 -3.437 1.00 0.00 O ATOM 247 CB LYS A 13 44.478 6.293 -3.470 1.00 0.00 C ATOM 248 CG LYS A 13 43.459 5.850 -4.528 1.00 0.00 C ATOM 249 CD LYS A 13 43.888 4.506 -5.131 1.00 0.00 C ATOM 250 CE LYS A 13 44.083 3.466 -4.018 1.00 0.00 C ATOM 251 NZ LYS A 13 44.039 2.098 -4.608 1.00 0.00 N ATOM 0 H LYS A 13 45.924 7.507 -1.861 1.00 0.00 H new ATOM 0 HA LYS A 13 44.412 8.391 -3.957 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.491 6.173 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.396 5.660 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.470 5.758 -4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.384 6.604 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.134 4.158 -5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.815 4.629 -5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.037 3.628 -3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.304 3.574 -3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.171 1.391 -3.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.118 1.947 -5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.797 1.999 -5.313 1.00 0.00 H new ATOM 265 N GLY A 14 42.607 7.972 -1.305 1.00 0.00 N ATOM 266 CA GLY A 14 41.294 8.133 -0.704 1.00 0.00 C ATOM 267 C GLY A 14 40.944 9.591 -0.467 1.00 0.00 C ATOM 268 O GLY A 14 39.829 10.018 -0.772 1.00 0.00 O ATOM 0 H GLY A 14 43.368 7.896 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.542 7.682 -1.352 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.262 7.595 0.244 1.00 0.00 H new ATOM 272 N VAL A 15 41.893 10.367 0.085 1.00 0.00 N ATOM 273 CA VAL A 15 41.653 11.795 0.363 1.00 0.00 C ATOM 274 C VAL A 15 42.463 12.682 -0.577 1.00 0.00 C ATOM 275 O VAL A 15 41.956 13.680 -1.087 1.00 0.00 O ATOM 276 CB VAL A 15 42.023 12.152 1.816 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.073 11.430 2.776 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.464 11.722 2.111 1.00 0.00 C ATOM 0 H VAL A 15 42.822 10.036 0.345 1.00 0.00 H new ATOM 0 HA VAL A 15 40.589 11.972 0.206 1.00 0.00 H new ATOM 0 HB VAL A 15 41.935 13.230 1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.334 11.682 3.804 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.048 11.741 2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.160 10.353 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.717 11.978 3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.558 10.645 1.972 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.144 12.236 1.432 1.00 0.00 H new ATOM 288 N LYS A 16 43.720 12.316 -0.807 1.00 0.00 N ATOM 289 CA LYS A 16 44.574 13.099 -1.692 1.00 0.00 C ATOM 290 C LYS A 16 43.958 13.178 -3.085 1.00 0.00 C ATOM 291 O LYS A 16 44.187 14.136 -3.823 1.00 0.00 O ATOM 292 CB LYS A 16 45.966 12.468 -1.776 1.00 0.00 C ATOM 293 CG LYS A 16 46.914 13.409 -2.527 1.00 0.00 C ATOM 294 CD LYS A 16 48.348 12.887 -2.416 1.00 0.00 C ATOM 295 CE LYS A 16 49.312 13.894 -3.047 1.00 0.00 C ATOM 296 NZ LYS A 16 50.715 13.512 -2.722 1.00 0.00 N ATOM 0 H LYS A 16 44.165 11.494 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 16 44.664 14.107 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.349 12.274 -0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.910 11.507 -2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.621 13.477 -3.575 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.849 14.415 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.607 12.727 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.434 11.923 -2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.172 13.919 -4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.102 14.897 -2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.350 14.306 -2.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.786 13.279 -1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.989 12.684 -3.288 1.00 0.00 H new ATOM 310 N ILE A 17 43.170 12.166 -3.436 1.00 0.00 N ATOM 311 CA ILE A 17 42.518 12.134 -4.739 1.00 0.00 C ATOM 312 C ILE A 17 41.525 13.289 -4.851 1.00 0.00 C ATOM 313 O ILE A 17 40.910 13.496 -5.895 1.00 0.00 O ATOM 314 CB ILE A 17 41.768 10.795 -4.940 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.217 10.702 -6.382 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.620 10.694 -3.923 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.894 9.244 -6.735 1.00 0.00 C ATOM 0 H ILE A 17 42.969 11.363 -2.840 1.00 0.00 H new ATOM 0 HA ILE A 17 43.284 12.231 -5.509 1.00 0.00 H new ATOM 0 HB ILE A 17 42.460 9.968 -4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.320 11.314 -6.476 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.949 11.100 -7.085 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.091 9.751 -4.064 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.025 10.735 -2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.929 11.524 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.507 9.193 -7.753 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.800 8.642 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.145 8.859 -6.043 1.00 0.00 H new ATOM 329 N ILE A 18 41.376 14.032 -3.757 1.00 0.00 N ATOM 330 CA ILE A 18 40.455 15.164 -3.721 1.00 0.00 C ATOM 331 C ILE A 18 39.020 14.683 -3.923 1.00 0.00 C ATOM 332 O ILE A 18 38.388 14.995 -4.933 1.00 0.00 O ATOM 333 CB ILE A 18 40.794 16.206 -4.816 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.318 16.465 -4.841 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.016 17.516 -4.567 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.857 16.763 -3.434 1.00 0.00 C ATOM 0 H ILE A 18 41.880 13.871 -2.885 1.00 0.00 H new ATOM 0 HA ILE A 18 40.557 15.637 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 18 40.494 15.814 -5.788 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.830 15.595 -5.252 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.536 17.304 -5.501 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.264 18.239 -5.344 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.945 17.313 -4.588 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.289 17.922 -3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.931 16.941 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 18 42.362 17.648 -3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.661 15.912 -2.782 1.00 0.00 H new ATOM 348 N GLY A 19 38.509 13.925 -2.947 1.00 0.00 N ATOM 349 CA GLY A 19 37.149 13.401 -3.003 1.00 0.00 C ATOM 350 C GLY A 19 36.323 13.931 -1.854 1.00 0.00 C ATOM 351 O GLY A 19 35.699 13.169 -1.120 1.00 0.00 O ATOM 0 H GLY A 19 39.024 13.662 -2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.685 13.680 -3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.172 12.312 -2.968 1.00 0.00 H new ATOM 355 N GLY A 20 36.334 15.249 -1.691 1.00 0.00 N ATOM 356 CA GLY A 20 35.591 15.879 -0.617 1.00 0.00 C ATOM 357 C GLY A 20 36.139 15.489 0.740 1.00 0.00 C ATOM 358 O GLY A 20 35.547 15.800 1.773 1.00 0.00 O ATOM 0 H GLY A 20 36.848 15.896 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.634 16.962 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.541 15.593 -0.683 1.00 0.00 H new ATOM 362 N ALA A 21 37.276 14.797 0.734 1.00 0.00 N ATOM 363 CA ALA A 21 37.901 14.356 1.976 1.00 0.00 C ATOM 364 C ALA A 21 36.886 13.619 2.842 1.00 0.00 C ATOM 365 O ALA A 21 37.120 13.374 4.025 1.00 0.00 O ATOM 366 CB ALA A 21 38.458 15.553 2.731 1.00 0.00 C ATOM 0 H ALA A 21 37.780 14.531 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 21 38.718 13.676 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.923 15.215 3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.202 16.058 2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.649 16.245 2.963 1.00 0.00 H new ATOM 372 N ALA A 22 35.758 13.269 2.236 1.00 0.00 N ATOM 373 CA ALA A 22 34.700 12.559 2.940 1.00 0.00 C ATOM 374 C ALA A 22 33.740 11.933 1.939 1.00 0.00 C ATOM 375 O ALA A 22 32.731 11.337 2.318 1.00 0.00 O ATOM 376 CB ALA A 22 33.949 13.518 3.851 1.00 0.00 C ATOM 0 H ALA A 22 35.553 13.466 1.256 1.00 0.00 H new ATOM 0 HA ALA A 22 35.144 11.769 3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.159 12.979 4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.640 13.945 4.578 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.509 14.317 3.255 1.00 0.00 H new ATOM 382 N LEU A 23 34.069 12.069 0.650 1.00 0.00 N ATOM 383 CA LEU A 23 33.243 11.511 -0.429 1.00 0.00 C ATOM 384 C LEU A 23 34.085 10.567 -1.280 1.00 0.00 C ATOM 385 O LEU A 23 34.196 10.736 -2.495 1.00 0.00 O ATOM 386 CB LEU A 23 32.684 12.649 -1.302 1.00 0.00 C ATOM 387 CG LEU A 23 31.517 12.133 -2.186 1.00 0.00 C ATOM 388 CD1 LEU A 23 30.192 12.153 -1.406 1.00 0.00 C ATOM 389 CD2 LEU A 23 31.369 13.030 -3.422 1.00 0.00 C ATOM 0 H LEU A 23 34.902 12.561 0.327 1.00 0.00 H new ATOM 0 HA LEU A 23 32.410 10.957 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 23 32.335 13.464 -0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.475 13.053 -1.933 1.00 0.00 H new ATOM 0 HG LEU A 23 31.744 11.110 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.388 11.787 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 23 30.277 11.513 -0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 23 29.970 13.173 -1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 23 30.549 12.665 -4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 23 31.159 14.052 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.294 13.011 -3.998 1.00 0.00 H new ATOM 401 N ASP A 24 34.683 9.573 -0.623 1.00 0.00 N ATOM 402 CA ASP A 24 35.530 8.591 -1.303 1.00 0.00 C ATOM 403 C ASP A 24 35.254 7.192 -0.758 1.00 0.00 C ATOM 404 O ASP A 24 35.006 6.256 -1.519 1.00 0.00 O ATOM 405 CB ASP A 24 37.004 8.946 -1.081 1.00 0.00 C ATOM 406 CG ASP A 24 37.882 8.116 -2.023 1.00 0.00 C ATOM 407 OD1 ASP A 24 38.163 6.977 -1.689 1.00 0.00 O ATOM 408 OD2 ASP A 24 38.256 8.634 -3.062 1.00 0.00 O ATOM 0 H ASP A 24 34.596 9.426 0.383 1.00 0.00 H new ATOM 0 HA ASP A 24 35.306 8.607 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 24 37.163 10.009 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 24 37.282 8.754 -0.045 1.00 0.00 H new ATOM 413 N HIS A 25 35.298 7.061 0.564 1.00 0.00 N ATOM 414 CA HIS A 25 35.050 5.775 1.209 1.00 0.00 C ATOM 415 C HIS A 25 33.556 5.470 1.238 1.00 0.00 C ATOM 416 O HIS A 25 32.820 5.998 2.071 1.00 0.00 O ATOM 417 CB HIS A 25 35.593 5.799 2.639 1.00 0.00 C ATOM 418 CG HIS A 25 37.091 5.922 2.605 1.00 0.00 C ATOM 419 ND1 HIS A 25 37.830 5.644 1.465 1.00 0.00 N ATOM 420 CD2 HIS A 25 38.003 6.293 3.562 1.00 0.00 C ATOM 421 CE1 HIS A 25 39.126 5.849 1.761 1.00 0.00 C ATOM 422 NE2 HIS A 25 39.288 6.245 3.027 1.00 0.00 N ATOM 0 H HIS A 25 35.502 7.825 1.208 1.00 0.00 H new ATOM 0 HA HIS A 25 35.557 4.998 0.638 1.00 0.00 H new ATOM 0 HB2 HIS A 25 35.161 6.635 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 25 35.304 4.889 3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 25 37.761 6.578 4.575 1.00 0.00 H new ATOM 0 HE1 HIS A 25 39.937 5.710 1.061 1.00 0.00 H new ATOM 0 HE2 HIS A 25 40.165 6.465 3.500 1.00 0.00 H new ATOM 430 N LEU A 26 33.112 4.616 0.321 1.00 0.00 N ATOM 431 CA LEU A 26 31.701 4.249 0.254 1.00 0.00 C ATOM 432 C LEU A 26 31.293 3.497 1.519 1.00 0.00 C ATOM 433 O LEU A 26 30.763 4.088 2.460 1.00 0.00 O ATOM 434 CB LEU A 26 31.446 3.371 -0.984 1.00 0.00 C ATOM 435 CG LEU A 26 31.390 4.239 -2.250 1.00 0.00 C ATOM 436 CD1 LEU A 26 32.669 5.079 -2.370 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.252 3.331 -3.475 1.00 0.00 C ATOM 0 H LEU A 26 33.702 4.168 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 26 31.103 5.157 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 26 32.237 2.627 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.509 2.827 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 26 30.533 4.910 -2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 26 32.619 5.691 -3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.763 5.725 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 26 33.534 4.418 -2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.212 3.941 -4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 26 32.109 2.660 -3.529 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.337 2.745 -3.392 1.00 0.00 H new TER 449 LEU A 26