USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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 (180deg=-0.00503) USER MOD Single : A 4 LYS NZ :NH3+ -141:sc= -0.145 (180deg=-0.802) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -146:sc= -0.629 (180deg=-1.34) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0502 (180deg=-0.451) USER MOD Single : A 25 HIS : no HD1:sc= -0.377 X(o=-0.38,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.262 -0.145 0.990 1.00 0.00 N ATOM 2 CA GLY A 1 54.351 0.307 2.368 1.00 0.00 C ATOM 3 C GLY A 1 55.528 1.238 2.582 1.00 0.00 C ATOM 4 O GLY A 1 55.425 2.446 2.361 1.00 0.00 O ATOM 0 H1 GLY A 1 53.425 -0.752 0.877 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.180 0.678 0.359 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.117 -0.685 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 53.429 0.819 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.446 -0.556 3.028 1.00 0.00 H new ATOM 10 N ARG A 2 56.651 0.675 3.016 1.00 0.00 N ATOM 11 CA ARG A 2 57.853 1.469 3.261 1.00 0.00 C ATOM 12 C ARG A 2 58.545 1.815 1.947 1.00 0.00 C ATOM 13 O ARG A 2 59.773 1.873 1.878 1.00 0.00 O ATOM 14 CB ARG A 2 58.818 0.690 4.157 1.00 0.00 C ATOM 15 CG ARG A 2 58.143 0.394 5.497 1.00 0.00 C ATOM 16 CD ARG A 2 59.144 -0.286 6.434 1.00 0.00 C ATOM 17 NE ARG A 2 59.671 -1.521 5.788 1.00 0.00 N ATOM 18 CZ ARG A 2 60.637 -2.191 6.354 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.799 -1.627 6.542 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.441 -3.424 6.732 1.00 0.00 N ATOM 0 H ARG A 2 56.755 -0.322 3.205 1.00 0.00 H new ATOM 0 HA ARG A 2 57.560 2.394 3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.111 -0.241 3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.729 1.267 4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.780 1.319 5.945 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.276 -0.249 5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.964 0.395 6.664 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.662 -0.535 7.379 1.00 0.00 H new ATOM 0 HE ARG A 2 59.277 -1.842 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.952 -0.663 6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.554 -2.150 6.984 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.533 -3.864 6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.196 -3.948 7.174 1.00 0.00 H new ATOM 34 N ARG A 3 57.751 2.045 0.905 1.00 0.00 N ATOM 35 CA ARG A 3 58.302 2.386 -0.402 1.00 0.00 C ATOM 36 C ARG A 3 58.833 3.815 -0.404 1.00 0.00 C ATOM 37 O ARG A 3 59.830 4.117 -1.061 1.00 0.00 O ATOM 38 CB ARG A 3 57.226 2.238 -1.479 1.00 0.00 C ATOM 39 CG ARG A 3 57.860 2.414 -2.860 1.00 0.00 C ATOM 40 CD ARG A 3 56.809 2.159 -3.943 1.00 0.00 C ATOM 41 NE ARG A 3 57.438 2.299 -5.287 1.00 0.00 N ATOM 42 CZ ARG A 3 57.767 3.479 -5.734 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.476 4.546 -5.039 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.386 3.596 -6.877 1.00 0.00 N ATOM 0 H ARG A 3 56.732 2.002 0.939 1.00 0.00 H new ATOM 0 HA ARG A 3 59.125 1.704 -0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.755 1.258 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.442 2.980 -1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.263 3.422 -2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.695 1.723 -2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.388 1.160 -3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.985 2.866 -3.839 1.00 0.00 H new ATOM 0 HE ARG A 3 57.611 1.471 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.991 4.456 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.734 5.469 -5.389 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.613 2.764 -7.422 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.643 4.519 -7.226 1.00 0.00 H new ATOM 58 N LYS A 4 58.161 4.692 0.335 1.00 0.00 N ATOM 59 CA LYS A 4 58.576 6.089 0.411 1.00 0.00 C ATOM 60 C LYS A 4 57.804 6.819 1.506 1.00 0.00 C ATOM 61 O LYS A 4 56.989 7.697 1.224 1.00 0.00 O ATOM 62 CB LYS A 4 58.338 6.779 -0.935 1.00 0.00 C ATOM 63 CG LYS A 4 59.016 8.151 -0.941 1.00 0.00 C ATOM 64 CD LYS A 4 58.892 8.775 -2.332 1.00 0.00 C ATOM 65 CE LYS A 4 59.473 10.190 -2.310 1.00 0.00 C ATOM 66 NZ LYS A 4 58.728 11.017 -1.318 1.00 0.00 N ATOM 0 H LYS A 4 57.333 4.463 0.886 1.00 0.00 H new ATOM 0 HA LYS A 4 59.639 6.121 0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.733 6.164 -1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.268 6.891 -1.113 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.554 8.800 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 4 60.066 8.051 -0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 4 59.420 8.165 -3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.846 8.805 -2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 4 60.531 10.156 -2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 4 59.402 10.639 -3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.598 11.978 -1.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.798 10.588 -1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.267 11.063 -0.430 1.00 0.00 H new ATOM 80 N ARG A 5 58.067 6.451 2.757 1.00 0.00 N ATOM 81 CA ARG A 5 57.393 7.080 3.890 1.00 0.00 C ATOM 82 C ARG A 5 55.884 7.125 3.654 1.00 0.00 C ATOM 83 O ARG A 5 55.166 6.180 3.980 1.00 0.00 O ATOM 84 CB ARG A 5 57.931 8.506 4.093 1.00 0.00 C ATOM 85 CG ARG A 5 59.327 8.460 4.731 1.00 0.00 C ATOM 86 CD ARG A 5 60.270 7.590 3.887 1.00 0.00 C ATOM 87 NE ARG A 5 61.685 7.917 4.232 1.00 0.00 N ATOM 88 CZ ARG A 5 62.256 8.980 3.729 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.026 9.319 2.490 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.055 9.702 4.466 1.00 0.00 N ATOM 0 H ARG A 5 58.737 5.725 3.011 1.00 0.00 H new ATOM 0 HA ARG A 5 57.591 6.490 4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.978 9.025 3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.251 9.072 4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.730 9.469 4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.259 8.059 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.073 6.534 4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.093 7.765 2.826 1.00 0.00 H new ATOM 0 HE ARG A 5 62.208 7.309 4.862 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.401 8.755 1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.471 10.148 2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.234 9.437 5.435 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.501 10.531 4.074 1.00 0.00 H new ATOM 104 N LYS A 6 55.413 8.235 3.087 1.00 0.00 N ATOM 105 CA LYS A 6 53.987 8.411 2.808 1.00 0.00 C ATOM 106 C LYS A 6 53.798 9.290 1.574 1.00 0.00 C ATOM 107 O LYS A 6 53.693 10.512 1.681 1.00 0.00 O ATOM 108 CB LYS A 6 53.294 9.061 4.012 1.00 0.00 C ATOM 109 CG LYS A 6 53.223 8.063 5.176 1.00 0.00 C ATOM 110 CD LYS A 6 52.358 8.638 6.307 1.00 0.00 C ATOM 111 CE LYS A 6 53.059 9.835 6.966 1.00 0.00 C ATOM 112 NZ LYS A 6 52.444 10.091 8.298 1.00 0.00 N ATOM 0 H LYS A 6 55.996 9.025 2.812 1.00 0.00 H new ATOM 0 HA LYS A 6 53.544 7.433 2.622 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.840 9.953 4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.290 9.382 3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 6 52.804 7.118 4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.226 7.851 5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 6 51.391 8.948 5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.165 7.867 7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.124 9.632 7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 6 52.967 10.718 6.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.916 10.901 8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 51.433 10.302 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.554 9.249 8.899 1.00 0.00 H new ATOM 126 N TRP A 7 53.757 8.657 0.406 1.00 0.00 N ATOM 127 CA TRP A 7 53.582 9.386 -0.846 1.00 0.00 C ATOM 128 C TRP A 7 53.172 8.431 -1.963 1.00 0.00 C ATOM 129 O TRP A 7 52.709 8.857 -3.020 1.00 0.00 O ATOM 130 CB TRP A 7 54.886 10.092 -1.225 1.00 0.00 C ATOM 131 CG TRP A 7 54.684 10.869 -2.486 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.976 10.420 -3.730 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.159 12.218 -2.649 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.663 11.407 -4.650 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.155 12.535 -4.038 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.686 13.195 -1.737 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.699 13.780 -4.507 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.224 14.449 -2.204 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.231 14.740 -3.588 1.00 0.00 C ATOM 0 H TRP A 7 53.842 7.646 0.300 1.00 0.00 H new ATOM 0 HA TRP A 7 52.796 10.129 -0.710 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.198 10.758 -0.421 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.682 9.360 -1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.386 9.449 -3.966 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.792 11.312 -5.657 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.678 12.981 -0.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.708 13.999 -5.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.865 15.186 -1.501 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.878 15.698 -3.940 1.00 0.00 H new ATOM 150 N LEU A 8 53.349 7.136 -1.718 1.00 0.00 N ATOM 151 CA LEU A 8 52.997 6.122 -2.705 1.00 0.00 C ATOM 152 C LEU A 8 51.502 6.155 -3.032 1.00 0.00 C ATOM 153 O LEU A 8 51.021 5.357 -3.835 1.00 0.00 O ATOM 154 CB LEU A 8 53.405 4.722 -2.209 1.00 0.00 C ATOM 155 CG LEU A 8 52.629 4.317 -0.936 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.927 2.843 -0.632 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.053 5.187 0.269 1.00 0.00 C ATOM 0 H LEU A 8 53.732 6.766 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 8 53.545 6.346 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.221 3.990 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.475 4.707 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 8 51.563 4.466 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.387 2.540 0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.609 2.227 -1.473 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.997 2.714 -0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.493 4.882 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.120 5.058 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.846 6.235 0.052 1.00 0.00 H new ATOM 169 N ARG A 9 50.777 7.082 -2.408 1.00 0.00 N ATOM 170 CA ARG A 9 49.341 7.216 -2.641 1.00 0.00 C ATOM 171 C ARG A 9 48.593 5.965 -2.200 1.00 0.00 C ATOM 172 O ARG A 9 47.633 5.548 -2.847 1.00 0.00 O ATOM 173 CB ARG A 9 49.055 7.488 -4.126 1.00 0.00 C ATOM 174 CG ARG A 9 50.004 8.569 -4.660 1.00 0.00 C ATOM 175 CD ARG A 9 49.850 9.857 -3.843 1.00 0.00 C ATOM 176 NE ARG A 9 50.419 10.999 -4.612 1.00 0.00 N ATOM 177 CZ ARG A 9 49.815 11.429 -5.686 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.512 11.889 -6.689 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.511 11.398 -5.758 1.00 0.00 N ATOM 0 H ARG A 9 51.160 7.750 -1.739 1.00 0.00 H new ATOM 0 HA ARG A 9 48.990 8.060 -2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.177 6.570 -4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.021 7.808 -4.252 1.00 0.00 H new ATOM 0 HG2 ARG A 9 51.034 8.217 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.788 8.767 -5.710 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.798 10.039 -3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.362 9.757 -2.886 1.00 0.00 H new ATOM 0 HE ARG A 9 51.281 11.445 -4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.530 11.913 -6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.038 12.225 -7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.965 11.038 -4.975 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.038 11.734 -6.597 1.00 0.00 H new ATOM 193 N ARG A 10 49.020 5.379 -1.086 1.00 0.00 N ATOM 194 CA ARG A 10 48.353 4.190 -0.570 1.00 0.00 C ATOM 195 C ARG A 10 46.865 4.493 -0.390 1.00 0.00 C ATOM 196 O ARG A 10 46.074 4.339 -1.320 1.00 0.00 O ATOM 197 CB ARG A 10 48.988 3.757 0.772 1.00 0.00 C ATOM 198 CG ARG A 10 49.511 4.993 1.530 1.00 0.00 C ATOM 199 CD ARG A 10 49.723 4.648 3.008 1.00 0.00 C ATOM 200 NE ARG A 10 50.749 3.574 3.125 1.00 0.00 N ATOM 201 CZ ARG A 10 50.890 2.927 4.250 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.300 1.776 4.418 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.621 3.432 5.206 1.00 0.00 N ATOM 0 H ARG A 10 49.812 5.702 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 10 48.470 3.369 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.251 3.232 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.805 3.060 0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.448 5.331 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.801 5.814 1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.044 5.533 3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.784 4.319 3.454 1.00 0.00 H new ATOM 0 HE ARG A 10 51.341 3.344 2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.729 1.382 3.671 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.410 1.270 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.082 4.332 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.731 2.926 6.085 1.00 0.00 H new ATOM 217 N ILE A 11 46.498 4.942 0.808 1.00 0.00 N ATOM 218 CA ILE A 11 45.109 5.289 1.102 1.00 0.00 C ATOM 219 C ILE A 11 44.853 6.746 0.743 1.00 0.00 C ATOM 220 O ILE A 11 43.706 7.178 0.650 1.00 0.00 O ATOM 221 CB ILE A 11 44.789 5.080 2.597 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.316 5.447 2.864 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.715 5.964 3.442 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.868 4.903 4.225 1.00 0.00 C ATOM 0 H ILE A 11 47.141 5.074 1.589 1.00 0.00 H new ATOM 0 HA ILE A 11 44.468 4.637 0.509 1.00 0.00 H new ATOM 0 HB ILE A 11 44.948 4.036 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.194 6.530 2.840 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.684 5.038 2.076 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.492 5.819 4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.753 5.692 3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.559 7.010 3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.826 5.171 4.399 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.971 3.818 4.235 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.489 5.333 5.011 1.00 0.00 H new ATOM 236 N GLY A 12 45.927 7.501 0.525 1.00 0.00 N ATOM 237 CA GLY A 12 45.784 8.896 0.163 1.00 0.00 C ATOM 238 C GLY A 12 44.905 9.043 -1.056 1.00 0.00 C ATOM 239 O GLY A 12 44.085 9.955 -1.144 1.00 0.00 O ATOM 0 H GLY A 12 46.890 7.171 0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.354 9.451 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.765 9.328 -0.035 1.00 0.00 H new ATOM 243 N LYS A 13 45.062 8.116 -1.993 1.00 0.00 N ATOM 244 CA LYS A 13 44.261 8.121 -3.211 1.00 0.00 C ATOM 245 C LYS A 13 42.791 8.361 -2.867 1.00 0.00 C ATOM 246 O LYS A 13 42.000 8.793 -3.704 1.00 0.00 O ATOM 247 CB LYS A 13 44.410 6.767 -3.912 1.00 0.00 C ATOM 248 CG LYS A 13 43.897 6.851 -5.361 1.00 0.00 C ATOM 249 CD LYS A 13 43.577 5.444 -5.891 1.00 0.00 C ATOM 250 CE LYS A 13 44.772 4.509 -5.668 1.00 0.00 C ATOM 251 NZ LYS A 13 46.020 5.182 -6.128 1.00 0.00 N ATOM 0 H LYS A 13 45.736 7.352 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 13 44.605 8.919 -3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.456 6.462 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.853 6.005 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.005 7.476 -5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.648 7.324 -5.994 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.697 5.048 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.338 5.493 -6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.853 4.250 -4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.626 3.577 -6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 46.671 4.474 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 45.787 5.883 -6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 46.474 5.659 -5.323 1.00 0.00 H new ATOM 265 N GLY A 14 42.441 8.068 -1.616 1.00 0.00 N ATOM 266 CA GLY A 14 41.080 8.238 -1.134 1.00 0.00 C ATOM 267 C GLY A 14 40.875 9.561 -0.422 1.00 0.00 C ATOM 268 O GLY A 14 39.876 10.241 -0.653 1.00 0.00 O ATOM 0 H GLY A 14 43.090 7.709 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.390 8.171 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.834 7.422 -0.454 1.00 0.00 H new ATOM 272 N VAL A 15 41.814 9.930 0.462 1.00 0.00 N ATOM 273 CA VAL A 15 41.697 11.189 1.219 1.00 0.00 C ATOM 274 C VAL A 15 42.616 12.276 0.655 1.00 0.00 C ATOM 275 O VAL A 15 42.218 13.435 0.553 1.00 0.00 O ATOM 276 CB VAL A 15 42.034 10.976 2.711 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.939 10.128 3.362 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.376 10.255 2.850 1.00 0.00 C ATOM 0 H VAL A 15 42.651 9.385 0.670 1.00 0.00 H new ATOM 0 HA VAL A 15 40.661 11.515 1.122 1.00 0.00 H new ATOM 0 HB VAL A 15 42.096 11.947 3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.174 9.976 4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.981 10.641 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.880 9.162 2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.604 10.110 3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.321 9.286 2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.161 10.855 2.389 1.00 0.00 H new ATOM 288 N LYS A 16 43.844 11.907 0.300 1.00 0.00 N ATOM 289 CA LYS A 16 44.788 12.885 -0.237 1.00 0.00 C ATOM 290 C LYS A 16 44.174 13.641 -1.411 1.00 0.00 C ATOM 291 O LYS A 16 44.091 14.869 -1.391 1.00 0.00 O ATOM 292 CB LYS A 16 46.077 12.195 -0.686 1.00 0.00 C ATOM 293 CG LYS A 16 47.073 13.248 -1.176 1.00 0.00 C ATOM 294 CD LYS A 16 48.444 12.599 -1.379 1.00 0.00 C ATOM 295 CE LYS A 16 49.464 13.669 -1.773 1.00 0.00 C ATOM 296 NZ LYS A 16 49.042 14.311 -3.049 1.00 0.00 N ATOM 0 H LYS A 16 44.205 10.956 0.372 1.00 0.00 H new ATOM 0 HA LYS A 16 45.022 13.596 0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.507 11.629 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.863 11.483 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.724 13.686 -2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.147 14.059 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.761 12.100 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.385 11.835 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.544 14.418 -0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.451 13.221 -1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.849 14.817 -3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.711 13.581 -3.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.271 14.983 -2.861 1.00 0.00 H new ATOM 310 N ILE A 17 43.740 12.906 -2.432 1.00 0.00 N ATOM 311 CA ILE A 17 43.133 13.534 -3.600 1.00 0.00 C ATOM 312 C ILE A 17 41.803 14.187 -3.211 1.00 0.00 C ATOM 313 O ILE A 17 41.096 14.737 -4.053 1.00 0.00 O ATOM 314 CB ILE A 17 42.905 12.489 -4.729 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.676 13.199 -6.078 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.694 11.602 -4.400 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.666 12.175 -7.221 1.00 0.00 C ATOM 0 H ILE A 17 43.796 11.888 -2.474 1.00 0.00 H new ATOM 0 HA ILE A 17 43.812 14.301 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 17 43.795 11.864 -4.802 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.730 13.740 -6.056 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.461 13.936 -6.247 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.547 10.876 -5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.872 11.077 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.803 12.223 -4.306 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.503 12.689 -8.168 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.623 11.653 -7.251 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.865 11.454 -7.057 1.00 0.00 H new ATOM 329 N ILE A 18 41.470 14.113 -1.925 1.00 0.00 N ATOM 330 CA ILE A 18 40.224 14.687 -1.433 1.00 0.00 C ATOM 331 C ILE A 18 39.041 14.012 -2.117 1.00 0.00 C ATOM 332 O ILE A 18 38.619 14.422 -3.198 1.00 0.00 O ATOM 333 CB ILE A 18 40.162 16.207 -1.701 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.495 16.846 -1.284 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.016 16.830 -0.893 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.449 18.361 -1.517 1.00 0.00 C ATOM 0 H ILE A 18 42.042 13.664 -1.210 1.00 0.00 H new ATOM 0 HA ILE A 18 40.181 14.522 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 18 39.986 16.384 -2.762 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.694 16.638 -0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.312 16.407 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.976 17.902 -1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.072 16.373 -1.189 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.185 16.658 0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.399 18.804 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.272 18.561 -2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.644 18.796 -0.925 1.00 0.00 H new ATOM 348 N GLY A 19 38.511 12.967 -1.479 1.00 0.00 N ATOM 349 CA GLY A 19 37.381 12.229 -2.025 1.00 0.00 C ATOM 350 C GLY A 19 36.080 12.685 -1.409 1.00 0.00 C ATOM 351 O GLY A 19 35.837 12.467 -0.222 1.00 0.00 O ATOM 0 H GLY A 19 38.850 12.616 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.342 12.366 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.518 11.163 -1.844 1.00 0.00 H new ATOM 355 N GLY A 20 35.240 13.333 -2.209 1.00 0.00 N ATOM 356 CA GLY A 20 33.971 13.821 -1.704 1.00 0.00 C ATOM 357 C GLY A 20 34.168 14.619 -0.438 1.00 0.00 C ATOM 358 O GLY A 20 33.787 14.178 0.639 1.00 0.00 O ATOM 0 H GLY A 20 35.415 13.528 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.489 14.442 -2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.305 12.981 -1.509 1.00 0.00 H new ATOM 362 N ALA A 21 34.798 15.780 -0.556 1.00 0.00 N ATOM 363 CA ALA A 21 35.063 16.594 0.619 1.00 0.00 C ATOM 364 C ALA A 21 35.866 15.764 1.617 1.00 0.00 C ATOM 365 O ALA A 21 35.857 16.026 2.819 1.00 0.00 O ATOM 366 CB ALA A 21 33.754 17.056 1.245 1.00 0.00 C ATOM 0 H ALA A 21 35.129 16.173 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 21 35.633 17.479 0.335 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.966 17.665 2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.193 17.647 0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 21 33.165 16.187 1.539 1.00 0.00 H new ATOM 372 N ALA A 22 36.544 14.745 1.087 1.00 0.00 N ATOM 373 CA ALA A 22 37.345 13.839 1.902 1.00 0.00 C ATOM 374 C ALA A 22 36.439 13.027 2.819 1.00 0.00 C ATOM 375 O ALA A 22 36.901 12.196 3.600 1.00 0.00 O ATOM 376 CB ALA A 22 38.372 14.622 2.715 1.00 0.00 C ATOM 0 H ALA A 22 36.552 14.528 0.090 1.00 0.00 H new ATOM 0 HA ALA A 22 37.882 13.154 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.962 13.932 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.031 15.168 2.040 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.858 15.327 3.369 1.00 0.00 H new ATOM 382 N LEU A 23 35.141 13.273 2.697 1.00 0.00 N ATOM 383 CA LEU A 23 34.152 12.562 3.500 1.00 0.00 C ATOM 384 C LEU A 23 32.738 12.876 3.016 1.00 0.00 C ATOM 385 O LEU A 23 31.924 13.437 3.750 1.00 0.00 O ATOM 386 CB LEU A 23 34.295 12.947 4.980 1.00 0.00 C ATOM 387 CG LEU A 23 33.477 11.984 5.877 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.264 10.690 6.151 1.00 0.00 C ATOM 389 CD2 LEU A 23 33.170 12.666 7.217 1.00 0.00 C ATOM 0 H LEU A 23 34.748 13.958 2.051 1.00 0.00 H new ATOM 0 HA LEU A 23 34.328 11.492 3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.346 12.917 5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.952 13.971 5.130 1.00 0.00 H new ATOM 0 HG LEU A 23 32.552 11.736 5.356 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.670 10.030 6.783 1.00 0.00 H new ATOM 0 HD12 LEU A 23 34.482 10.190 5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.198 10.933 6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.595 11.988 7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.104 12.922 7.717 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.593 13.574 7.040 1.00 0.00 H new ATOM 401 N ASP A 24 32.464 12.498 1.775 1.00 0.00 N ATOM 402 CA ASP A 24 31.158 12.716 1.164 1.00 0.00 C ATOM 403 C ASP A 24 31.139 12.049 -0.203 1.00 0.00 C ATOM 404 O ASP A 24 30.282 12.332 -1.041 1.00 0.00 O ATOM 405 CB ASP A 24 30.875 14.217 1.012 1.00 0.00 C ATOM 406 CG ASP A 24 29.412 14.421 0.613 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.590 14.572 1.503 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.137 14.422 -0.575 1.00 0.00 O ATOM 0 H ASP A 24 33.137 12.034 1.165 1.00 0.00 H new ATOM 0 HA ASP A 24 30.387 12.286 1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.083 14.734 1.949 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.533 14.648 0.257 1.00 0.00 H new ATOM 413 N HIS A 25 32.111 11.166 -0.416 1.00 0.00 N ATOM 414 CA HIS A 25 32.239 10.452 -1.679 1.00 0.00 C ATOM 415 C HIS A 25 31.215 9.322 -1.774 1.00 0.00 C ATOM 416 O HIS A 25 31.251 8.518 -2.705 1.00 0.00 O ATOM 417 CB HIS A 25 33.660 9.887 -1.801 1.00 0.00 C ATOM 418 CG HIS A 25 33.874 8.816 -0.763 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.486 9.079 0.453 1.00 0.00 N ATOM 420 CD2 HIS A 25 33.566 7.479 -0.748 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.527 7.925 1.143 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.979 6.918 0.457 1.00 0.00 N ATOM 0 H HIS A 25 32.823 10.928 0.274 1.00 0.00 H new ATOM 0 HA HIS A 25 32.049 11.148 -2.496 1.00 0.00 H new ATOM 0 HB2 HIS A 25 33.813 9.475 -2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 25 34.391 10.685 -1.670 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.078 6.944 -1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 25 34.951 7.825 2.131 1.00 0.00 H new ATOM 0 HE2 HIS A 25 33.884 5.947 0.753 1.00 0.00 H new ATOM 430 N LEU A 26 30.305 9.268 -0.806 1.00 0.00 N ATOM 431 CA LEU A 26 29.278 8.231 -0.797 1.00 0.00 C ATOM 432 C LEU A 26 28.460 8.293 -2.086 1.00 0.00 C ATOM 433 O LEU A 26 28.886 8.890 -3.075 1.00 0.00 O ATOM 434 CB LEU A 26 28.353 8.417 0.420 1.00 0.00 C ATOM 435 CG LEU A 26 29.037 7.903 1.697 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.288 8.740 2.000 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.053 8.006 2.867 1.00 0.00 C ATOM 0 H LEU A 26 30.257 9.923 -0.025 1.00 0.00 H new ATOM 0 HA LEU A 26 29.761 7.256 -0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.100 9.471 0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.418 7.880 0.259 1.00 0.00 H new ATOM 0 HG LEU A 26 29.336 6.865 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.764 8.367 2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.986 8.666 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.003 9.782 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.531 7.643 3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.757 9.046 3.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.171 7.402 2.655 1.00 0.00 H new TER 449 LEU A 26