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+ -163:sc= 0.181 (180deg=0.115) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= -1.94! (180deg=-2.08!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 138:sc= 1.04 (180deg=0.152) USER MOD Single : A 25 HIS : no HD1:sc= -0.816 K(o=-0.82,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.867 1.254 2.419 1.00 0.00 N ATOM 2 CA GLY A 1 60.009 0.847 1.620 1.00 0.00 C ATOM 3 C GLY A 1 59.681 0.810 0.141 1.00 0.00 C ATOM 4 O GLY A 1 59.714 -0.247 -0.487 1.00 0.00 O ATOM 0 H1 GLY A 1 59.190 1.544 3.364 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.387 2.052 1.957 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.205 0.457 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.836 1.536 1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.344 -0.139 1.942 1.00 0.00 H new ATOM 10 N ARG A 2 59.363 1.975 -0.417 1.00 0.00 N ATOM 11 CA ARG A 2 59.029 2.068 -1.834 1.00 0.00 C ATOM 12 C ARG A 2 58.943 3.529 -2.261 1.00 0.00 C ATOM 13 O ARG A 2 58.062 4.265 -1.819 1.00 0.00 O ATOM 14 CB ARG A 2 57.688 1.367 -2.102 1.00 0.00 C ATOM 15 CG ARG A 2 57.447 1.205 -3.622 1.00 0.00 C ATOM 16 CD ARG A 2 58.113 -0.077 -4.144 1.00 0.00 C ATOM 17 NE ARG A 2 57.576 -1.257 -3.407 1.00 0.00 N ATOM 18 CZ ARG A 2 58.071 -2.444 -3.629 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.843 -3.044 -4.766 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.794 -3.030 -2.715 1.00 0.00 N ATOM 0 H ARG A 2 59.330 2.861 0.087 1.00 0.00 H new ATOM 0 HA ARG A 2 59.812 1.578 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.682 0.388 -1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.876 1.944 -1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.376 1.173 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.846 2.070 -4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.926 -0.187 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.194 -0.016 -4.015 1.00 0.00 H new ATOM 0 HE ARG A 2 56.823 -1.137 -2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.278 -2.585 -5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.230 -3.972 -4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.972 -2.561 -1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.181 -3.958 -2.888 1.00 0.00 H new ATOM 34 N ARG A 3 59.867 3.943 -3.123 1.00 0.00 N ATOM 35 CA ARG A 3 59.887 5.320 -3.602 1.00 0.00 C ATOM 36 C ARG A 3 59.860 6.294 -2.424 1.00 0.00 C ATOM 37 O ARG A 3 60.860 6.463 -1.727 1.00 0.00 O ATOM 38 CB ARG A 3 58.687 5.573 -4.520 1.00 0.00 C ATOM 39 CG ARG A 3 58.860 4.790 -5.822 1.00 0.00 C ATOM 40 CD ARG A 3 57.712 5.123 -6.776 1.00 0.00 C ATOM 41 NE ARG A 3 57.768 4.216 -7.958 1.00 0.00 N ATOM 42 CZ ARG A 3 57.462 2.954 -7.827 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.694 2.123 -8.805 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.928 2.525 -6.717 1.00 0.00 N ATOM 0 H ARG A 3 60.606 3.350 -3.501 1.00 0.00 H new ATOM 0 HA ARG A 3 60.806 5.480 -4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.766 5.270 -4.022 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.599 6.638 -4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.815 5.040 -6.284 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.876 3.720 -5.615 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.756 5.012 -6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.782 6.162 -7.098 1.00 0.00 H new ATOM 0 HE ARG A 3 58.045 4.582 -8.869 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.114 2.460 -9.671 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.455 1.137 -8.704 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.750 3.176 -5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.689 1.539 -6.614 1.00 0.00 H new ATOM 58 N LYS A 4 58.711 6.930 -2.204 1.00 0.00 N ATOM 59 CA LYS A 4 58.568 7.882 -1.105 1.00 0.00 C ATOM 60 C LYS A 4 58.319 7.149 0.209 1.00 0.00 C ATOM 61 O LYS A 4 57.529 7.597 1.040 1.00 0.00 O ATOM 62 CB LYS A 4 57.405 8.835 -1.389 1.00 0.00 C ATOM 63 CG LYS A 4 57.571 9.441 -2.786 1.00 0.00 C ATOM 64 CD LYS A 4 56.585 10.598 -2.964 1.00 0.00 C ATOM 65 CE LYS A 4 56.814 11.261 -4.324 1.00 0.00 C ATOM 66 NZ LYS A 4 56.048 12.536 -4.391 1.00 0.00 N ATOM 0 H LYS A 4 57.871 6.805 -2.768 1.00 0.00 H new ATOM 0 HA LYS A 4 59.493 8.453 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.458 8.300 -1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.377 9.625 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.593 9.797 -2.920 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.396 8.680 -3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.561 10.231 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.717 11.328 -2.165 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.876 11.455 -4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.498 10.592 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.204 12.986 -5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.034 12.339 -4.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.370 13.175 -3.636 1.00 0.00 H new ATOM 80 N ARG A 5 59.001 6.020 0.387 1.00 0.00 N ATOM 81 CA ARG A 5 58.856 5.223 1.602 1.00 0.00 C ATOM 82 C ARG A 5 57.401 4.814 1.818 1.00 0.00 C ATOM 83 O ARG A 5 57.020 3.678 1.533 1.00 0.00 O ATOM 84 CB ARG A 5 59.356 6.014 2.814 1.00 0.00 C ATOM 85 CG ARG A 5 60.800 6.458 2.574 1.00 0.00 C ATOM 86 CD ARG A 5 61.252 7.370 3.715 1.00 0.00 C ATOM 87 NE ARG A 5 60.380 8.578 3.759 1.00 0.00 N ATOM 88 CZ ARG A 5 60.567 9.485 4.679 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.517 10.367 4.543 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.801 9.509 5.737 1.00 0.00 N ATOM 0 H ARG A 5 59.658 5.637 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 5 59.455 4.320 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.720 6.883 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.298 5.399 3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.453 5.588 2.510 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.876 6.984 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.201 6.836 4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.292 7.664 3.570 1.00 0.00 H new ATOM 0 HE ARG A 5 59.637 8.696 3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.115 10.349 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.662 11.075 5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.057 8.819 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.947 10.217 6.456 1.00 0.00 H new ATOM 104 N LYS A 6 56.591 5.742 2.323 1.00 0.00 N ATOM 105 CA LYS A 6 55.177 5.463 2.576 1.00 0.00 C ATOM 106 C LYS A 6 54.376 6.769 2.601 1.00 0.00 C ATOM 107 O LYS A 6 53.970 7.240 3.661 1.00 0.00 O ATOM 108 CB LYS A 6 55.006 4.689 3.911 1.00 0.00 C ATOM 109 CG LYS A 6 56.148 5.019 4.889 1.00 0.00 C ATOM 110 CD LYS A 6 56.145 6.512 5.229 1.00 0.00 C ATOM 111 CE LYS A 6 57.243 6.801 6.254 1.00 0.00 C ATOM 112 NZ LYS A 6 57.239 8.251 6.593 1.00 0.00 N ATOM 0 H LYS A 6 56.886 6.688 2.564 1.00 0.00 H new ATOM 0 HA LYS A 6 54.794 4.838 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.048 4.945 4.364 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.989 3.617 3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.036 4.432 5.800 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.105 4.742 4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.309 7.102 4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.174 6.804 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.081 6.206 7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.215 6.514 5.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.076 8.475 7.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.260 8.812 5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.378 8.480 7.130 1.00 0.00 H new ATOM 126 N TRP A 7 54.152 7.341 1.422 1.00 0.00 N ATOM 127 CA TRP A 7 53.398 8.585 1.322 1.00 0.00 C ATOM 128 C TRP A 7 53.018 8.865 -0.129 1.00 0.00 C ATOM 129 O TRP A 7 52.613 9.977 -0.469 1.00 0.00 O ATOM 130 CB TRP A 7 54.230 9.748 1.867 1.00 0.00 C ATOM 131 CG TRP A 7 53.379 10.977 1.948 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.472 11.232 2.919 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.340 12.117 1.041 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.876 12.456 2.671 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.375 13.044 1.527 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.043 12.440 -0.148 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.112 14.253 0.856 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.783 13.655 -0.827 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.819 14.560 -0.325 1.00 0.00 C ATOM 0 H TRP A 7 54.478 6.967 0.531 1.00 0.00 H new ATOM 0 HA TRP A 7 52.487 8.484 1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.621 9.498 2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.088 9.929 1.220 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.249 10.584 3.754 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.156 12.872 3.262 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.781 11.755 -0.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.374 14.940 1.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.323 13.892 -1.732 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.624 15.486 -0.846 1.00 0.00 H new ATOM 150 N LEU A 8 53.147 7.852 -0.979 1.00 0.00 N ATOM 151 CA LEU A 8 52.809 8.008 -2.388 1.00 0.00 C ATOM 152 C LEU A 8 51.313 8.280 -2.544 1.00 0.00 C ATOM 153 O LEU A 8 50.870 9.426 -2.464 1.00 0.00 O ATOM 154 CB LEU A 8 53.203 6.740 -3.179 1.00 0.00 C ATOM 155 CG LEU A 8 52.878 5.456 -2.352 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.287 4.367 -3.261 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.155 4.909 -1.690 1.00 0.00 C ATOM 0 H LEU A 8 53.480 6.923 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 8 53.365 8.856 -2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.666 6.714 -4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.267 6.768 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 8 52.152 5.725 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.066 3.479 -2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.369 4.735 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.006 4.114 -4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.913 4.014 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.886 4.661 -2.459 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.572 5.665 -1.024 1.00 0.00 H new ATOM 169 N ARG A 9 50.538 7.215 -2.770 1.00 0.00 N ATOM 170 CA ARG A 9 49.087 7.332 -2.944 1.00 0.00 C ATOM 171 C ARG A 9 48.367 6.255 -2.141 1.00 0.00 C ATOM 172 O ARG A 9 47.168 6.044 -2.319 1.00 0.00 O ATOM 173 CB ARG A 9 48.714 7.179 -4.425 1.00 0.00 C ATOM 174 CG ARG A 9 49.438 8.233 -5.280 1.00 0.00 C ATOM 175 CD ARG A 9 48.857 9.633 -5.028 1.00 0.00 C ATOM 176 NE ARG A 9 49.255 10.537 -6.144 1.00 0.00 N ATOM 177 CZ ARG A 9 50.482 10.976 -6.223 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.318 10.426 -7.061 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.872 11.963 -5.463 1.00 0.00 N ATOM 0 H ARG A 9 50.892 6.261 -2.837 1.00 0.00 H new ATOM 0 HA ARG A 9 48.782 8.317 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.978 6.179 -4.770 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.636 7.283 -4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.503 8.229 -5.046 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.343 7.979 -6.336 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.771 9.581 -4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.221 10.025 -4.079 1.00 0.00 H new ATOM 0 HE ARG A 9 48.569 10.813 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.012 9.654 -7.653 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.277 10.768 -7.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.218 12.391 -4.808 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.831 12.306 -5.525 1.00 0.00 H new ATOM 193 N ARG A 10 49.100 5.577 -1.254 1.00 0.00 N ATOM 194 CA ARG A 10 48.503 4.525 -0.424 1.00 0.00 C ATOM 195 C ARG A 10 47.130 4.974 0.090 1.00 0.00 C ATOM 196 O ARG A 10 46.107 4.719 -0.545 1.00 0.00 O ATOM 197 CB ARG A 10 49.441 4.184 0.761 1.00 0.00 C ATOM 198 CG ARG A 10 50.239 5.432 1.185 1.00 0.00 C ATOM 199 CD ARG A 10 50.789 5.245 2.602 1.00 0.00 C ATOM 200 NE ARG A 10 49.664 5.262 3.579 1.00 0.00 N ATOM 201 CZ ARG A 10 49.910 5.360 4.856 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.141 6.529 5.388 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.926 4.290 5.601 1.00 0.00 N ATOM 0 H ARG A 10 50.095 5.734 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 10 48.370 3.629 -1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.856 3.815 1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.126 3.386 0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.059 5.604 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.599 6.313 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.331 4.302 2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.499 6.038 2.835 1.00 0.00 H new ATOM 0 HE ARG A 10 48.701 5.197 3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.129 7.366 4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.333 6.606 6.387 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.746 3.376 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.118 4.367 6.600 1.00 0.00 H new ATOM 217 N ILE A 11 47.119 5.661 1.228 1.00 0.00 N ATOM 218 CA ILE A 11 45.873 6.159 1.801 1.00 0.00 C ATOM 219 C ILE A 11 45.468 7.443 1.086 1.00 0.00 C ATOM 220 O ILE A 11 44.310 7.861 1.143 1.00 0.00 O ATOM 221 CB ILE A 11 46.038 6.439 3.316 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.747 7.028 3.917 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.179 7.436 3.528 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.545 6.108 3.638 1.00 0.00 C ATOM 0 H ILE A 11 47.954 5.885 1.769 1.00 0.00 H new ATOM 0 HA ILE A 11 45.100 5.401 1.672 1.00 0.00 H new ATOM 0 HB ILE A 11 46.258 5.494 3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.868 7.160 4.992 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.561 8.015 3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.296 7.634 4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 11 48.105 7.019 3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.950 8.367 3.009 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.645 6.544 4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.413 5.998 2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.725 5.129 4.083 1.00 0.00 H new ATOM 236 N GLY A 12 46.426 8.058 0.395 1.00 0.00 N ATOM 237 CA GLY A 12 46.149 9.279 -0.336 1.00 0.00 C ATOM 238 C GLY A 12 45.045 9.069 -1.348 1.00 0.00 C ATOM 239 O GLY A 12 44.203 9.940 -1.559 1.00 0.00 O ATOM 0 H GLY A 12 47.390 7.730 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.863 10.067 0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.053 9.616 -0.844 1.00 0.00 H new ATOM 243 N LYS A 13 45.043 7.893 -1.967 1.00 0.00 N ATOM 244 CA LYS A 13 44.023 7.560 -2.951 1.00 0.00 C ATOM 245 C LYS A 13 42.639 7.790 -2.354 1.00 0.00 C ATOM 246 O LYS A 13 41.635 7.817 -3.065 1.00 0.00 O ATOM 247 CB LYS A 13 44.175 6.095 -3.367 1.00 0.00 C ATOM 248 CG LYS A 13 43.062 5.711 -4.349 1.00 0.00 C ATOM 249 CD LYS A 13 43.400 4.371 -5.015 1.00 0.00 C ATOM 250 CE LYS A 13 43.647 3.297 -3.947 1.00 0.00 C ATOM 251 NZ LYS A 13 43.528 1.948 -4.568 1.00 0.00 N ATOM 0 H LYS A 13 45.733 7.159 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 13 44.142 8.197 -3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.149 5.939 -3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.133 5.452 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.110 5.637 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.949 6.486 -5.107 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.583 4.064 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.285 4.481 -5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.638 3.423 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.926 3.402 -3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.695 1.218 -3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.574 1.831 -4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.232 1.852 -5.327 1.00 0.00 H new ATOM 265 N GLY A 14 42.601 7.959 -1.031 1.00 0.00 N ATOM 266 CA GLY A 14 41.353 8.190 -0.316 1.00 0.00 C ATOM 267 C GLY A 14 41.142 9.658 0.006 1.00 0.00 C ATOM 268 O GLY A 14 40.027 10.167 -0.108 1.00 0.00 O ATOM 0 H GLY A 14 43.428 7.939 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.519 7.828 -0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.354 7.613 0.609 1.00 0.00 H new ATOM 272 N VAL A 15 42.217 10.342 0.421 1.00 0.00 N ATOM 273 CA VAL A 15 42.132 11.771 0.775 1.00 0.00 C ATOM 274 C VAL A 15 42.798 12.651 -0.288 1.00 0.00 C ATOM 275 O VAL A 15 42.252 13.688 -0.667 1.00 0.00 O ATOM 276 CB VAL A 15 42.795 12.044 2.146 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.928 11.451 3.259 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.182 11.401 2.196 1.00 0.00 C ATOM 0 H VAL A 15 43.148 9.937 0.520 1.00 0.00 H new ATOM 0 HA VAL A 15 41.073 12.022 0.830 1.00 0.00 H new ATOM 0 HB VAL A 15 42.892 13.121 2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.395 11.643 4.225 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.940 11.911 3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.831 10.376 3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.640 11.599 3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.089 10.325 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.806 11.821 1.407 1.00 0.00 H new ATOM 288 N LYS A 16 43.973 12.247 -0.769 1.00 0.00 N ATOM 289 CA LYS A 16 44.674 13.034 -1.785 1.00 0.00 C ATOM 290 C LYS A 16 43.883 13.046 -3.093 1.00 0.00 C ATOM 291 O LYS A 16 44.017 13.967 -3.899 1.00 0.00 O ATOM 292 CB LYS A 16 46.078 12.460 -2.041 1.00 0.00 C ATOM 293 CG LYS A 16 47.005 12.783 -0.859 1.00 0.00 C ATOM 294 CD LYS A 16 48.446 12.309 -1.159 1.00 0.00 C ATOM 295 CE LYS A 16 49.199 13.350 -2.000 1.00 0.00 C ATOM 296 NZ LYS A 16 50.633 12.955 -2.103 1.00 0.00 N ATOM 0 H LYS A 16 44.453 11.395 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 16 44.768 14.055 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.018 11.381 -2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.488 12.879 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.001 13.856 -0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.636 12.297 0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.979 12.136 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.417 11.358 -1.690 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.757 13.421 -2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.113 14.335 -1.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.967 13.111 -3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.199 13.529 -1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.734 11.949 -1.860 1.00 0.00 H new ATOM 310 N ILE A 17 43.063 12.020 -3.299 1.00 0.00 N ATOM 311 CA ILE A 17 42.261 11.924 -4.517 1.00 0.00 C ATOM 312 C ILE A 17 41.559 13.250 -4.815 1.00 0.00 C ATOM 313 O ILE A 17 41.785 13.857 -5.862 1.00 0.00 O ATOM 314 CB ILE A 17 41.213 10.788 -4.399 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.340 10.752 -5.666 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.330 10.987 -3.148 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.460 9.499 -5.647 1.00 0.00 C ATOM 0 H ILE A 17 42.936 11.248 -2.645 1.00 0.00 H new ATOM 0 HA ILE A 17 42.937 11.694 -5.341 1.00 0.00 H new ATOM 0 HB ILE A 17 41.738 9.838 -4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.717 11.645 -5.717 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.971 10.752 -6.555 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.601 10.179 -3.085 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.956 10.982 -2.256 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.808 11.941 -3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 17 38.842 9.475 -6.545 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.092 8.611 -5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 17 38.819 9.518 -4.766 1.00 0.00 H new ATOM 329 N ILE A 18 40.714 13.695 -3.892 1.00 0.00 N ATOM 330 CA ILE A 18 39.988 14.949 -4.066 1.00 0.00 C ATOM 331 C ILE A 18 39.257 15.306 -2.770 1.00 0.00 C ATOM 332 O ILE A 18 38.267 16.036 -2.773 1.00 0.00 O ATOM 333 CB ILE A 18 38.980 14.841 -5.252 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.613 16.246 -5.765 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.702 14.088 -4.829 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.693 16.121 -6.984 1.00 0.00 C ATOM 0 H ILE A 18 40.515 13.208 -3.018 1.00 0.00 H new ATOM 0 HA ILE A 18 40.701 15.740 -4.300 1.00 0.00 H new ATOM 0 HB ILE A 18 39.460 14.278 -6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.117 16.814 -4.978 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.516 16.794 -6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.018 14.028 -5.676 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.964 13.082 -4.502 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.220 14.621 -4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.433 17.115 -7.347 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.206 15.569 -7.772 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.785 15.589 -6.701 1.00 0.00 H new ATOM 348 N GLY A 19 39.764 14.781 -1.656 1.00 0.00 N ATOM 349 CA GLY A 19 39.169 15.036 -0.354 1.00 0.00 C ATOM 350 C GLY A 19 38.716 16.476 -0.195 1.00 0.00 C ATOM 351 O GLY A 19 39.502 17.348 0.173 1.00 0.00 O ATOM 0 H GLY A 19 40.586 14.177 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.316 14.372 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.892 14.798 0.426 1.00 0.00 H new ATOM 355 N GLY A 20 37.438 16.720 -0.475 1.00 0.00 N ATOM 356 CA GLY A 20 36.881 18.058 -0.362 1.00 0.00 C ATOM 357 C GLY A 20 37.341 18.766 0.898 1.00 0.00 C ATOM 358 O GLY A 20 37.309 19.993 0.981 1.00 0.00 O ATOM 0 H GLY A 20 36.774 16.009 -0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.171 18.645 -1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.793 17.998 -0.366 1.00 0.00 H new ATOM 362 N ALA A 21 37.779 17.985 1.881 1.00 0.00 N ATOM 363 CA ALA A 21 38.251 18.549 3.139 1.00 0.00 C ATOM 364 C ALA A 21 39.576 19.275 2.928 1.00 0.00 C ATOM 365 O ALA A 21 39.723 20.441 3.296 1.00 0.00 O ATOM 366 CB ALA A 21 38.424 17.443 4.169 1.00 0.00 C ATOM 0 H ALA A 21 37.817 16.967 1.831 1.00 0.00 H new ATOM 0 HA ALA A 21 37.513 19.264 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.777 17.871 5.107 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.468 16.947 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 21 39.151 16.717 3.805 1.00 0.00 H new ATOM 372 N ALA A 22 40.537 18.576 2.331 1.00 0.00 N ATOM 373 CA ALA A 22 41.846 19.164 2.071 1.00 0.00 C ATOM 374 C ALA A 22 41.754 20.188 0.946 1.00 0.00 C ATOM 375 O ALA A 22 42.331 21.273 1.032 1.00 0.00 O ATOM 376 CB ALA A 22 42.837 18.073 1.700 1.00 0.00 C ATOM 0 H ALA A 22 40.435 17.610 2.021 1.00 0.00 H new ATOM 0 HA ALA A 22 42.190 19.668 2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 22 43.813 18.518 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 22 42.919 17.361 2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 22 42.491 17.556 0.805 1.00 0.00 H new ATOM 382 N LEU A 23 41.024 19.838 -0.109 1.00 0.00 N ATOM 383 CA LEU A 23 40.861 20.737 -1.248 1.00 0.00 C ATOM 384 C LEU A 23 40.440 22.128 -0.774 1.00 0.00 C ATOM 385 O LEU A 23 40.655 23.124 -1.466 1.00 0.00 O ATOM 386 CB LEU A 23 39.802 20.169 -2.209 1.00 0.00 C ATOM 387 CG LEU A 23 39.889 20.867 -3.590 1.00 0.00 C ATOM 388 CD1 LEU A 23 40.948 20.191 -4.476 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.531 20.780 -4.302 1.00 0.00 C ATOM 0 H LEU A 23 40.539 18.945 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 23 41.815 20.821 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 23 39.949 19.096 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.807 20.309 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 23 40.166 21.909 -3.426 1.00 0.00 H new ATOM 0 HD11 LEU A 23 40.992 20.697 -5.440 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.922 20.251 -3.990 1.00 0.00 H new ATOM 0 HD13 LEU A 23 40.682 19.145 -4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.597 21.272 -5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.261 19.734 -4.443 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.770 21.273 -3.696 1.00 0.00 H new ATOM 401 N ASP A 24 39.842 22.186 0.413 1.00 0.00 N ATOM 402 CA ASP A 24 39.397 23.456 0.976 1.00 0.00 C ATOM 403 C ASP A 24 39.125 23.312 2.470 1.00 0.00 C ATOM 404 O ASP A 24 37.988 23.446 2.922 1.00 0.00 O ATOM 405 CB ASP A 24 38.124 23.924 0.268 1.00 0.00 C ATOM 406 CG ASP A 24 37.739 25.315 0.775 1.00 0.00 C ATOM 407 OD1 ASP A 24 38.538 26.223 0.617 1.00 0.00 O ATOM 408 OD2 ASP A 24 36.652 25.448 1.313 1.00 0.00 O ATOM 0 H ASP A 24 39.655 21.373 1.000 1.00 0.00 H new ATOM 0 HA ASP A 24 40.186 24.194 0.830 1.00 0.00 H new ATOM 0 HB2 ASP A 24 38.283 23.950 -0.810 1.00 0.00 H new ATOM 0 HB3 ASP A 24 37.312 23.220 0.454 1.00 0.00 H new ATOM 413 N HIS A 25 40.179 23.035 3.233 1.00 0.00 N ATOM 414 CA HIS A 25 40.045 22.872 4.676 1.00 0.00 C ATOM 415 C HIS A 25 39.719 24.206 5.339 1.00 0.00 C ATOM 416 O HIS A 25 39.959 25.270 4.767 1.00 0.00 O ATOM 417 CB HIS A 25 41.342 22.314 5.261 1.00 0.00 C ATOM 418 CG HIS A 25 42.476 23.256 4.958 1.00 0.00 C ATOM 419 ND1 HIS A 25 42.648 24.449 5.642 1.00 0.00 N ATOM 420 CD2 HIS A 25 43.500 23.195 4.047 1.00 0.00 C ATOM 421 CE1 HIS A 25 43.739 25.052 5.137 1.00 0.00 C ATOM 422 NE2 HIS A 25 44.296 24.331 4.161 1.00 0.00 N ATOM 0 H HIS A 25 41.128 22.920 2.879 1.00 0.00 H new ATOM 0 HA HIS A 25 39.230 22.175 4.869 1.00 0.00 H new ATOM 0 HB2 HIS A 25 41.241 22.184 6.339 1.00 0.00 H new ATOM 0 HB3 HIS A 25 41.550 21.330 4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 25 43.664 22.388 3.348 1.00 0.00 H new ATOM 0 HE1 HIS A 25 44.118 26.004 5.479 1.00 0.00 H new ATOM 0 HE2 HIS A 25 45.126 24.563 3.616 1.00 0.00 H new ATOM 430 N LEU A 26 39.172 24.141 6.550 1.00 0.00 N ATOM 431 CA LEU A 26 38.816 25.351 7.286 1.00 0.00 C ATOM 432 C LEU A 26 40.071 26.001 7.867 1.00 0.00 C ATOM 433 O LEU A 26 40.818 25.371 8.615 1.00 0.00 O ATOM 434 CB LEU A 26 37.835 25.003 8.417 1.00 0.00 C ATOM 435 CG LEU A 26 36.423 24.788 7.850 1.00 0.00 C ATOM 436 CD1 LEU A 26 36.437 23.654 6.815 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.471 24.430 8.997 1.00 0.00 C ATOM 0 H LEU A 26 38.967 23.270 7.040 1.00 0.00 H new ATOM 0 HA LEU A 26 38.339 26.054 6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 26 38.168 24.102 8.933 1.00 0.00 H new ATOM 0 HB3 LEU A 26 37.820 25.805 9.155 1.00 0.00 H new ATOM 0 HG LEU A 26 36.086 25.703 7.363 1.00 0.00 H new ATOM 0 HD11 LEU A 26 35.432 23.510 6.420 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.114 23.913 6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 26 36.776 22.733 7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 26 34.467 24.276 8.602 1.00 0.00 H new ATOM 0 HD22 LEU A 26 35.814 23.516 9.483 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.454 25.243 9.723 1.00 0.00 H new TER 449 LEU A 26