USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HD1:sc= 0.00281 K(o=0.0028,f=-0.57) USER MOD Single : A 1 HIS N :NH3+ 136:sc= 0.2 (180deg=-0.0125) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.0184 (180deg=-0.17) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 1.18 K(o=1.2,f=-0.12) USER MOD Single : A 19 MET CE :methyl -161:sc= -0.106 (180deg=-0.712) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 13.781 2.870 -5.247 1.00 8.18 N ATOM 2 CA HIS A 1 14.748 2.667 -4.137 1.00 7.79 C ATOM 3 C HIS A 1 15.214 4.008 -3.585 1.00 6.88 C ATOM 4 O HIS A 1 15.401 4.957 -4.342 1.00 6.75 O ATOM 5 CB HIS A 1 15.950 1.862 -4.648 1.00 8.46 C ATOM 6 CG HIS A 1 15.599 0.491 -5.144 1.00 9.04 C ATOM 7 ND1 HIS A 1 15.076 0.251 -6.398 1.00 9.43 N ATOM 8 CD2 HIS A 1 15.678 -0.717 -4.536 1.00 9.56 C ATOM 9 CE1 HIS A 1 14.848 -1.043 -6.538 1.00 10.13 C ATOM 10 NE2 HIS A 1 15.206 -1.654 -5.424 1.00 10.21 N ATOM 0 H1 HIS A 1 14.010 2.224 -6.029 1.00 8.18 H new ATOM 0 H2 HIS A 1 12.817 2.675 -4.908 1.00 8.18 H new ATOM 0 H3 HIS A 1 13.838 3.853 -5.582 1.00 8.18 H new ATOM 0 HA HIS A 1 14.257 2.116 -3.334 1.00 7.79 H new ATOM 0 HB2 HIS A 1 16.430 2.417 -5.454 1.00 8.46 H new ATOM 0 HB3 HIS A 1 16.681 1.771 -3.845 1.00 8.46 H new ATOM 0 HD2 HIS A 1 16.044 -0.908 -3.538 1.00 9.56 H new ATOM 0 HE1 HIS A 1 14.438 -1.520 -7.416 1.00 10.13 H new ATOM 0 HE2 HIS A 1 15.143 -2.657 -5.251 1.00 10.21 H new ATOM 21 N VAL A 2 15.398 4.076 -2.273 1.00 6.57 N ATOM 22 CA VAL A 2 15.846 5.300 -1.618 1.00 6.00 C ATOM 23 C VAL A 2 16.000 5.080 -0.117 1.00 5.36 C ATOM 24 O VAL A 2 16.966 5.538 0.488 1.00 5.72 O ATOM 25 CB VAL A 2 14.873 6.479 -1.861 1.00 6.61 C ATOM 26 CG1 VAL A 2 13.509 6.198 -1.246 1.00 6.96 C ATOM 27 CG2 VAL A 2 15.457 7.776 -1.315 1.00 7.14 C ATOM 0 H VAL A 2 15.243 3.293 -1.637 1.00 6.57 H new ATOM 0 HA VAL A 2 16.811 5.556 -2.055 1.00 6.00 H new ATOM 0 HB VAL A 2 14.737 6.590 -2.937 1.00 6.61 H new ATOM 0 HG11 VAL A 2 12.845 7.042 -1.432 1.00 6.96 H new ATOM 0 HG12 VAL A 2 13.086 5.299 -1.694 1.00 6.96 H new ATOM 0 HG13 VAL A 2 13.618 6.051 -0.171 1.00 6.96 H new ATOM 0 HG21 VAL A 2 14.759 8.594 -1.495 1.00 7.14 H new ATOM 0 HG22 VAL A 2 15.629 7.675 -0.243 1.00 7.14 H new ATOM 0 HG23 VAL A 2 16.402 7.989 -1.815 1.00 7.14 H new ATOM 37 N ASP A 3 15.037 4.381 0.479 1.00 4.80 N ATOM 38 CA ASP A 3 15.067 4.110 1.914 1.00 4.57 C ATOM 39 C ASP A 3 14.502 2.726 2.232 1.00 3.91 C ATOM 40 O ASP A 3 13.893 2.512 3.276 1.00 4.19 O ATOM 41 CB ASP A 3 14.284 5.194 2.663 1.00 4.92 C ATOM 42 CG ASP A 3 14.169 4.913 4.149 1.00 5.34 C ATOM 43 OD1 ASP A 3 15.175 4.476 4.750 1.00 5.78 O ATOM 44 OD2 ASP A 3 13.082 5.150 4.716 1.00 5.56 O ATOM 0 H ASP A 3 14.229 3.993 -0.008 1.00 4.80 H new ATOM 0 HA ASP A 3 16.106 4.125 2.243 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.774 6.157 2.516 1.00 4.92 H new ATOM 0 HB3 ASP A 3 13.285 5.276 2.235 1.00 4.92 H new ATOM 49 N LYS A 4 14.734 1.775 1.329 1.00 3.50 N ATOM 50 CA LYS A 4 14.267 0.403 1.524 1.00 3.23 C ATOM 51 C LYS A 4 12.747 0.341 1.713 1.00 2.56 C ATOM 52 O LYS A 4 12.135 1.249 2.265 1.00 2.97 O ATOM 53 CB LYS A 4 14.971 -0.226 2.731 1.00 3.82 C ATOM 54 CG LYS A 4 14.545 -1.659 3.015 1.00 4.30 C ATOM 55 CD LYS A 4 15.269 -2.233 4.226 1.00 4.96 C ATOM 56 CE LYS A 4 14.914 -1.489 5.509 1.00 5.64 C ATOM 57 NZ LYS A 4 13.465 -1.594 5.834 1.00 6.36 N ATOM 0 H LYS A 4 15.241 1.928 0.457 1.00 3.50 H new ATOM 0 HA LYS A 4 14.513 -0.161 0.624 1.00 3.23 H new ATOM 0 HB2 LYS A 4 16.048 -0.204 2.563 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.773 0.383 3.613 1.00 3.82 H new ATOM 0 HG2 LYS A 4 13.469 -1.692 3.185 1.00 4.30 H new ATOM 0 HG3 LYS A 4 14.749 -2.279 2.142 1.00 4.30 H new ATOM 0 HD2 LYS A 4 15.013 -3.287 4.335 1.00 4.96 H new ATOM 0 HD3 LYS A 4 16.346 -2.181 4.063 1.00 4.96 H new ATOM 0 HE2 LYS A 4 15.501 -1.891 6.335 1.00 5.64 H new ATOM 0 HE3 LYS A 4 15.187 -0.439 5.406 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 13.301 -1.255 6.804 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 12.917 -1.014 5.167 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 13.163 -2.586 5.759 1.00 6.36 H new ATOM 71 N LYS A 5 12.142 -0.746 1.243 1.00 2.10 N ATOM 72 CA LYS A 5 10.694 -0.938 1.359 1.00 1.83 C ATOM 73 C LYS A 5 9.931 0.131 0.575 1.00 1.47 C ATOM 74 O LYS A 5 8.704 0.079 0.466 1.00 1.71 O ATOM 75 CB LYS A 5 10.272 -0.930 2.834 1.00 2.52 C ATOM 76 CG LYS A 5 8.822 -1.331 3.063 1.00 3.17 C ATOM 77 CD LYS A 5 8.499 -1.441 4.546 1.00 3.80 C ATOM 78 CE LYS A 5 7.055 -1.859 4.775 1.00 4.60 C ATOM 79 NZ LYS A 5 6.736 -1.995 6.224 1.00 5.23 N ATOM 0 H LYS A 5 12.630 -1.511 0.777 1.00 2.10 H new ATOM 0 HA LYS A 5 10.445 -1.908 0.929 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.919 -1.609 3.390 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.431 0.068 3.242 1.00 2.52 H new ATOM 0 HG2 LYS A 5 8.163 -0.596 2.600 1.00 3.17 H new ATOM 0 HG3 LYS A 5 8.627 -2.286 2.576 1.00 3.17 H new ATOM 0 HD2 LYS A 5 9.166 -2.166 5.011 1.00 3.80 H new ATOM 0 HD3 LYS A 5 8.682 -0.482 5.031 1.00 3.80 H new ATOM 0 HE2 LYS A 5 6.389 -1.123 4.325 1.00 4.60 H new ATOM 0 HE3 LYS A 5 6.868 -2.808 4.272 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 5.742 -2.281 6.335 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 7.354 -2.716 6.649 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 6.889 -1.083 6.700 1.00 5.23 H new ATOM 93 N VAL A 6 10.669 1.086 0.018 1.00 1.55 N ATOM 94 CA VAL A 6 10.085 2.165 -0.772 1.00 1.78 C ATOM 95 C VAL A 6 9.631 1.646 -2.140 1.00 1.59 C ATOM 96 O VAL A 6 9.879 2.261 -3.175 1.00 2.17 O ATOM 97 CB VAL A 6 11.091 3.323 -0.957 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.319 2.855 -1.732 1.00 3.26 C ATOM 99 CG2 VAL A 6 10.429 4.514 -1.641 1.00 3.03 C ATOM 0 H VAL A 6 11.684 1.134 0.101 1.00 1.55 H new ATOM 0 HA VAL A 6 9.218 2.543 -0.231 1.00 1.78 H new ATOM 0 HB VAL A 6 11.422 3.647 0.030 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.013 3.687 -1.850 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.808 2.049 -1.186 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.014 2.495 -2.714 1.00 3.26 H new ATOM 0 HG21 VAL A 6 11.157 5.316 -1.760 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.059 4.212 -2.621 1.00 3.03 H new ATOM 0 HG23 VAL A 6 9.597 4.867 -1.032 1.00 3.03 H new ATOM 109 N ALA A 7 8.960 0.509 -2.118 1.00 1.19 N ATOM 110 CA ALA A 7 8.448 -0.128 -3.323 1.00 1.43 C ATOM 111 C ALA A 7 7.427 -1.182 -2.928 1.00 1.25 C ATOM 112 O ALA A 7 6.317 -1.227 -3.462 1.00 1.76 O ATOM 113 CB ALA A 7 9.581 -0.748 -4.131 1.00 1.84 C ATOM 0 H ALA A 7 8.752 -0.003 -1.261 1.00 1.19 H new ATOM 0 HA ALA A 7 7.969 0.622 -3.953 1.00 1.43 H new ATOM 0 HB1 ALA A 7 9.174 -1.218 -5.026 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.290 0.028 -4.419 1.00 1.84 H new ATOM 0 HB3 ALA A 7 10.090 -1.499 -3.527 1.00 1.84 H new ATOM 119 N ASP A 8 7.806 -2.006 -1.955 1.00 0.98 N ATOM 120 CA ASP A 8 6.927 -3.046 -1.442 1.00 1.22 C ATOM 121 C ASP A 8 5.618 -2.422 -0.982 1.00 1.07 C ATOM 122 O ASP A 8 4.531 -2.908 -1.290 1.00 1.30 O ATOM 123 CB ASP A 8 7.598 -3.771 -0.276 1.00 1.48 C ATOM 124 CG ASP A 8 6.668 -4.756 0.400 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.263 -5.736 -0.257 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.342 -4.544 1.587 1.00 2.85 O ATOM 0 H ASP A 8 8.721 -1.971 -1.506 1.00 0.98 H new ATOM 0 HA ASP A 8 6.724 -3.768 -2.233 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.481 -4.298 -0.638 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.942 -3.039 0.455 1.00 1.48 H new ATOM 131 N LYS A 9 5.734 -1.319 -0.255 1.00 0.92 N ATOM 132 CA LYS A 9 4.565 -0.605 0.228 1.00 1.12 C ATOM 133 C LYS A 9 3.941 0.196 -0.908 1.00 1.02 C ATOM 134 O LYS A 9 2.722 0.329 -1.001 1.00 1.60 O ATOM 135 CB LYS A 9 4.933 0.330 1.381 1.00 1.40 C ATOM 136 CG LYS A 9 3.757 1.158 1.874 1.00 2.18 C ATOM 137 CD LYS A 9 4.145 2.061 3.031 1.00 2.82 C ATOM 138 CE LYS A 9 2.971 2.919 3.475 1.00 3.48 C ATOM 139 NZ LYS A 9 3.322 3.775 4.641 1.00 4.01 N ATOM 0 H LYS A 9 6.626 -0.901 0.012 1.00 0.92 H new ATOM 0 HA LYS A 9 3.845 -1.336 0.595 1.00 1.12 H new ATOM 0 HB2 LYS A 9 5.327 -0.260 2.208 1.00 1.40 H new ATOM 0 HB3 LYS A 9 5.731 0.999 1.058 1.00 1.40 H new ATOM 0 HG2 LYS A 9 3.371 1.764 1.054 1.00 2.18 H new ATOM 0 HG3 LYS A 9 2.951 0.494 2.186 1.00 2.18 H new ATOM 0 HD2 LYS A 9 4.493 1.455 3.868 1.00 2.82 H new ATOM 0 HD3 LYS A 9 4.975 2.702 2.734 1.00 2.82 H new ATOM 0 HE2 LYS A 9 2.647 3.549 2.646 1.00 3.48 H new ATOM 0 HE3 LYS A 9 2.130 2.277 3.736 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 2.496 4.345 4.914 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 3.607 3.173 5.440 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 4.108 4.406 4.385 1.00 4.01 H new ATOM 153 N VAL A 10 4.796 0.735 -1.766 1.00 0.73 N ATOM 154 CA VAL A 10 4.352 1.537 -2.897 1.00 0.90 C ATOM 155 C VAL A 10 3.368 0.774 -3.781 1.00 0.94 C ATOM 156 O VAL A 10 2.354 1.323 -4.211 1.00 1.11 O ATOM 157 CB VAL A 10 5.543 2.003 -3.759 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.065 2.859 -4.925 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.553 2.763 -2.910 1.00 1.71 C ATOM 0 H VAL A 10 5.808 0.630 -1.699 1.00 0.73 H new ATOM 0 HA VAL A 10 3.848 2.408 -2.477 1.00 0.90 H new ATOM 0 HB VAL A 10 6.035 1.120 -4.167 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.922 3.176 -5.519 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.386 2.278 -5.549 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.544 3.737 -4.542 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.386 3.084 -3.536 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.073 3.637 -2.469 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.924 2.113 -2.117 1.00 1.71 H new ATOM 169 N LEU A 11 3.672 -0.486 -4.067 1.00 1.01 N ATOM 170 CA LEU A 11 2.807 -1.288 -4.922 1.00 1.36 C ATOM 171 C LEU A 11 1.458 -1.571 -4.264 1.00 1.43 C ATOM 172 O LEU A 11 0.429 -1.583 -4.939 1.00 1.92 O ATOM 173 CB LEU A 11 3.501 -2.594 -5.339 1.00 1.65 C ATOM 174 CG LEU A 11 3.931 -3.524 -4.200 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.730 -4.227 -3.576 1.00 2.69 C ATOM 176 CD2 LEU A 11 4.947 -4.542 -4.701 1.00 2.62 C ATOM 0 H LEU A 11 4.502 -0.970 -3.724 1.00 1.01 H new ATOM 0 HA LEU A 11 2.612 -0.704 -5.821 1.00 1.36 H new ATOM 0 HB2 LEU A 11 2.828 -3.145 -5.996 1.00 1.65 H new ATOM 0 HB3 LEU A 11 4.384 -2.341 -5.926 1.00 1.65 H new ATOM 0 HG LEU A 11 4.399 -2.915 -3.427 1.00 2.03 H new ATOM 0 HD11 LEU A 11 3.068 -4.880 -2.771 1.00 2.69 H new ATOM 0 HD12 LEU A 11 2.041 -3.484 -3.175 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.221 -4.821 -4.335 1.00 2.69 H new ATOM 0 HD21 LEU A 11 5.243 -5.195 -3.880 1.00 2.62 H new ATOM 0 HD22 LEU A 11 4.502 -5.139 -5.497 1.00 2.62 H new ATOM 0 HD23 LEU A 11 5.825 -4.022 -5.085 1.00 2.62 H new ATOM 188 N LEU A 12 1.453 -1.814 -2.958 1.00 1.31 N ATOM 189 CA LEU A 12 0.206 -2.109 -2.256 1.00 1.58 C ATOM 190 C LEU A 12 -0.597 -0.841 -1.972 1.00 1.48 C ATOM 191 O LEU A 12 -1.820 -0.831 -2.106 1.00 1.77 O ATOM 192 CB LEU A 12 0.473 -2.887 -0.957 1.00 1.75 C ATOM 193 CG LEU A 12 1.291 -2.158 0.115 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.465 -1.075 0.801 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.825 -3.150 1.139 1.00 2.77 C ATOM 0 H LEU A 12 2.286 -1.813 -2.369 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.394 -2.738 -2.914 1.00 1.58 H new ATOM 0 HB2 LEU A 12 -0.487 -3.168 -0.523 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.990 -3.812 -1.212 1.00 1.75 H new ATOM 0 HG LEU A 12 2.134 -1.673 -0.377 1.00 2.21 H new ATOM 0 HD11 LEU A 12 1.073 -0.577 1.556 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.135 -0.346 0.061 1.00 2.77 H new ATOM 0 HD13 LEU A 12 -0.405 -1.528 1.277 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.404 -2.618 1.894 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.991 -3.664 1.617 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.463 -3.880 0.640 1.00 2.77 H new ATOM 207 N LEU A 13 0.074 0.229 -1.572 1.00 1.19 N ATOM 208 CA LEU A 13 -0.622 1.473 -1.266 1.00 1.27 C ATOM 209 C LEU A 13 -1.387 1.984 -2.483 1.00 1.16 C ATOM 210 O LEU A 13 -2.433 2.615 -2.345 1.00 1.51 O ATOM 211 CB LEU A 13 0.348 2.538 -0.737 1.00 1.35 C ATOM 212 CG LEU A 13 1.425 3.020 -1.713 1.00 1.75 C ATOM 213 CD1 LEU A 13 0.824 3.888 -2.812 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.515 3.778 -0.967 1.00 2.26 C ATOM 0 H LEU A 13 1.086 0.263 -1.452 1.00 1.19 H new ATOM 0 HA LEU A 13 -1.345 1.264 -0.478 1.00 1.27 H new ATOM 0 HB2 LEU A 13 -0.234 3.402 -0.416 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.843 2.140 0.149 1.00 1.35 H new ATOM 0 HG LEU A 13 1.870 2.144 -2.186 1.00 1.75 H new ATOM 0 HD11 LEU A 13 1.613 4.215 -3.489 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.085 3.311 -3.368 1.00 2.27 H new ATOM 0 HD13 LEU A 13 0.344 4.759 -2.366 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.273 4.114 -1.674 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.079 4.641 -0.465 1.00 2.26 H new ATOM 0 HD23 LEU A 13 2.974 3.122 -0.228 1.00 2.26 H new ATOM 226 N LYS A 14 -0.869 1.710 -3.675 1.00 1.02 N ATOM 227 CA LYS A 14 -1.526 2.157 -4.900 1.00 1.30 C ATOM 228 C LYS A 14 -2.690 1.242 -5.279 1.00 1.38 C ATOM 229 O LYS A 14 -3.192 1.307 -6.400 1.00 1.81 O ATOM 230 CB LYS A 14 -0.528 2.228 -6.059 1.00 1.67 C ATOM 231 CG LYS A 14 -0.002 0.872 -6.501 1.00 2.27 C ATOM 232 CD LYS A 14 0.820 0.982 -7.777 1.00 2.79 C ATOM 233 CE LYS A 14 1.195 -0.388 -8.321 1.00 3.38 C ATOM 234 NZ LYS A 14 1.969 -0.289 -9.590 1.00 3.82 N ATOM 0 H LYS A 14 -0.006 1.186 -3.820 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.921 3.154 -4.707 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.006 2.716 -6.908 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.313 2.855 -5.764 1.00 1.67 H new ATOM 0 HG2 LYS A 14 0.610 0.442 -5.708 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.838 0.191 -6.663 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.253 1.530 -8.530 1.00 2.79 H new ATOM 0 HD3 LYS A 14 1.725 1.556 -7.579 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.784 -0.925 -7.578 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.290 -0.971 -8.492 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 2.205 -1.244 -9.928 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 1.398 0.201 -10.308 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 2.845 0.245 -9.421 1.00 3.82 H new ATOM 248 N GLN A 15 -3.125 0.396 -4.349 1.00 1.34 N ATOM 249 CA GLN A 15 -4.237 -0.514 -4.617 1.00 1.58 C ATOM 250 C GLN A 15 -4.828 -1.065 -3.321 1.00 1.07 C ATOM 251 O GLN A 15 -6.006 -0.856 -3.031 1.00 1.07 O ATOM 252 CB GLN A 15 -3.781 -1.663 -5.533 1.00 2.44 C ATOM 253 CG GLN A 15 -2.727 -2.576 -4.918 1.00 3.03 C ATOM 254 CD GLN A 15 -2.196 -3.606 -5.900 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.955 -4.363 -6.499 1.00 3.98 O ATOM 256 NE2 GLN A 15 -0.884 -3.648 -6.062 1.00 3.48 N ATOM 0 H GLN A 15 -2.730 0.321 -3.412 1.00 1.34 H new ATOM 0 HA GLN A 15 -5.018 0.051 -5.126 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -4.650 -2.262 -5.804 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -3.385 -1.240 -6.456 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.899 -1.971 -4.550 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.155 -3.089 -4.056 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -0.286 -3.002 -5.547 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.471 -4.326 -6.702 1.00 3.48 H new ATOM 265 N LEU A 16 -4.007 -1.750 -2.534 1.00 1.29 N ATOM 266 CA LEU A 16 -4.457 -2.311 -1.268 1.00 1.69 C ATOM 267 C LEU A 16 -5.006 -1.209 -0.377 1.00 1.44 C ATOM 268 O LEU A 16 -6.090 -1.331 0.191 1.00 1.64 O ATOM 269 CB LEU A 16 -3.310 -3.039 -0.561 1.00 2.52 C ATOM 270 CG LEU A 16 -3.669 -3.664 0.791 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.780 -4.693 0.630 1.00 4.10 C ATOM 272 CD2 LEU A 16 -2.440 -4.297 1.429 1.00 3.88 C ATOM 0 H LEU A 16 -3.027 -1.930 -2.751 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.249 -3.032 -1.471 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.939 -3.825 -1.219 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -2.491 -2.335 -0.412 1.00 2.52 H new ATOM 0 HG LEU A 16 -4.030 -2.874 1.449 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.020 -5.125 1.602 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.666 -4.210 0.219 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -4.450 -5.482 -0.046 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.713 -4.736 2.388 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.049 -5.074 0.773 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -1.677 -3.534 1.583 1.00 3.88 H new ATOM 284 N ARG A 17 -4.257 -0.119 -0.272 1.00 1.58 N ATOM 285 CA ARG A 17 -4.690 1.008 0.540 1.00 2.19 C ATOM 286 C ARG A 17 -5.941 1.630 -0.064 1.00 1.89 C ATOM 287 O ARG A 17 -6.926 1.871 0.633 1.00 2.35 O ATOM 288 CB ARG A 17 -3.580 2.054 0.653 1.00 2.89 C ATOM 289 CG ARG A 17 -3.951 3.255 1.512 1.00 3.35 C ATOM 290 CD ARG A 17 -4.342 2.836 2.922 1.00 4.06 C ATOM 291 NE ARG A 17 -4.523 3.988 3.803 1.00 4.71 N ATOM 292 CZ ARG A 17 -4.870 3.893 5.083 1.00 5.51 C ATOM 293 NH1 ARG A 17 -5.105 2.706 5.624 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.977 4.985 5.821 1.00 6.32 N ATOM 0 H ARG A 17 -3.356 0.007 -0.734 1.00 1.58 H new ATOM 0 HA ARG A 17 -4.919 0.646 1.542 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -2.690 1.582 1.070 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -3.318 2.401 -0.346 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -3.108 3.945 1.557 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.778 3.793 1.049 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.265 2.258 2.886 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -3.573 2.182 3.333 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.375 4.919 3.413 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.020 1.862 5.058 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -5.371 2.637 6.606 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.793 5.900 5.408 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -5.243 4.913 6.803 1.00 6.32 H new ATOM 308 N ILE A 18 -5.902 1.870 -1.371 1.00 1.49 N ATOM 309 CA ILE A 18 -7.036 2.448 -2.079 1.00 1.87 C ATOM 310 C ILE A 18 -8.302 1.657 -1.776 1.00 1.67 C ATOM 311 O ILE A 18 -9.371 2.232 -1.561 1.00 2.25 O ATOM 312 CB ILE A 18 -6.800 2.469 -3.606 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.565 3.311 -3.942 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.029 3.003 -4.331 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.264 3.387 -5.424 1.00 3.38 C ATOM 0 H ILE A 18 -5.094 1.672 -1.962 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.150 3.476 -1.734 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.623 1.448 -3.944 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.709 4.321 -3.557 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.700 2.894 -3.426 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.843 3.010 -5.405 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.885 2.364 -4.115 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.239 4.018 -3.992 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.377 3.999 -5.584 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.087 2.384 -5.811 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.111 3.833 -5.945 1.00 3.38 H new ATOM 327 N MET A 19 -8.164 0.334 -1.751 1.00 1.23 N ATOM 328 CA MET A 19 -9.282 -0.557 -1.468 1.00 1.79 C ATOM 329 C MET A 19 -10.151 -0.011 -0.339 1.00 2.13 C ATOM 330 O MET A 19 -11.364 -0.215 -0.328 1.00 2.78 O ATOM 331 CB MET A 19 -8.766 -1.949 -1.094 1.00 2.11 C ATOM 332 CG MET A 19 -9.867 -2.953 -0.792 1.00 2.73 C ATOM 333 SD MET A 19 -9.223 -4.582 -0.361 1.00 3.57 S ATOM 334 CE MET A 19 -8.366 -5.021 -1.872 1.00 4.32 C ATOM 0 H MET A 19 -7.281 -0.146 -1.925 1.00 1.23 H new ATOM 0 HA MET A 19 -9.892 -0.625 -2.369 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.154 -2.331 -1.911 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.117 -1.863 -0.223 1.00 2.11 H new ATOM 0 HG2 MET A 19 -10.479 -2.579 0.029 1.00 2.73 H new ATOM 0 HG3 MET A 19 -10.520 -3.043 -1.660 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.208 -6.099 -1.901 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.965 -4.719 -2.731 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.402 -4.512 -1.905 1.00 4.32 H new ATOM 344 N ARG A 20 -9.529 0.677 0.612 1.00 2.15 N ATOM 345 CA ARG A 20 -10.254 1.239 1.749 1.00 2.94 C ATOM 346 C ARG A 20 -11.533 1.945 1.297 1.00 3.25 C ATOM 347 O ARG A 20 -12.594 1.785 1.903 1.00 3.90 O ATOM 348 CB ARG A 20 -9.368 2.227 2.514 1.00 3.50 C ATOM 349 CG ARG A 20 -9.123 3.539 1.777 1.00 4.14 C ATOM 350 CD ARG A 20 -8.270 4.490 2.600 1.00 5.00 C ATOM 351 NE ARG A 20 -8.058 5.770 1.924 1.00 5.53 N ATOM 352 CZ ARG A 20 -7.415 6.797 2.470 1.00 6.35 C ATOM 353 NH1 ARG A 20 -6.950 6.704 3.707 1.00 6.73 N ATOM 354 NH2 ARG A 20 -7.248 7.922 1.788 1.00 7.07 N ATOM 0 H ARG A 20 -8.526 0.860 0.620 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.527 0.413 2.406 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.831 2.444 3.477 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -8.408 1.754 2.721 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -8.630 3.337 0.826 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.078 4.012 1.547 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -8.750 4.665 3.563 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -7.305 4.025 2.805 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.425 5.881 0.979 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -7.086 5.845 4.240 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -6.456 7.492 4.127 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -7.614 8.002 0.839 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -6.754 8.707 2.212 1.00 7.07 H new ATOM 368 N LEU A 21 -11.419 2.736 0.236 1.00 3.12 N ATOM 369 CA LEU A 21 -12.564 3.479 -0.279 1.00 3.84 C ATOM 370 C LEU A 21 -13.637 2.532 -0.803 1.00 4.24 C ATOM 371 O LEU A 21 -14.832 2.823 -0.724 1.00 5.01 O ATOM 372 CB LEU A 21 -12.124 4.460 -1.376 1.00 4.12 C ATOM 373 CG LEU A 21 -11.757 3.838 -2.729 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.007 3.423 -3.494 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.923 4.811 -3.551 1.00 4.86 C ATOM 0 H LEU A 21 -10.552 2.879 -0.282 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.992 4.053 0.543 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -12.927 5.179 -1.536 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.263 5.020 -1.011 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.163 2.943 -2.544 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -12.720 2.985 -4.450 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -13.564 2.689 -2.911 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.633 4.298 -3.669 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -10.670 4.355 -4.508 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.493 5.724 -3.723 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.007 5.052 -3.011 1.00 4.86 H new ATOM 387 N LEU A 22 -13.205 1.400 -1.343 1.00 4.08 N ATOM 388 CA LEU A 22 -14.131 0.413 -1.884 1.00 4.88 C ATOM 389 C LEU A 22 -14.778 -0.399 -0.767 1.00 5.28 C ATOM 390 O LEU A 22 -15.999 -0.529 -0.709 1.00 6.01 O ATOM 391 CB LEU A 22 -13.404 -0.519 -2.856 1.00 5.46 C ATOM 392 CG LEU A 22 -14.279 -1.599 -3.501 1.00 6.32 C ATOM 393 CD1 LEU A 22 -15.408 -0.968 -4.305 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.436 -2.510 -4.383 1.00 7.00 C ATOM 0 H LEU A 22 -12.221 1.142 -1.418 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.917 0.945 -2.421 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -12.957 0.084 -3.646 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -12.586 -1.006 -2.325 1.00 5.46 H new ATOM 0 HG LEU A 22 -14.722 -2.201 -2.708 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -16.017 -1.752 -4.754 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -16.028 -0.360 -3.646 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -14.988 -0.340 -5.091 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -14.073 -3.271 -4.833 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -12.964 -1.920 -5.169 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -12.667 -2.991 -3.779 1.00 7.00 H new ATOM 406 N THR A 23 -13.948 -0.943 0.113 1.00 5.18 N ATOM 407 CA THR A 23 -14.432 -1.750 1.228 1.00 5.93 C ATOM 408 C THR A 23 -15.299 -0.916 2.168 1.00 6.53 C ATOM 409 O THR A 23 -16.229 -1.427 2.790 1.00 6.88 O ATOM 410 CB THR A 23 -13.260 -2.373 2.020 1.00 6.18 C ATOM 411 OG1 THR A 23 -13.753 -3.309 2.984 1.00 6.08 O ATOM 412 CG2 THR A 23 -12.447 -1.299 2.725 1.00 6.65 C ATOM 0 H THR A 23 -12.934 -0.840 0.077 1.00 5.18 H new ATOM 0 HA THR A 23 -15.035 -2.555 0.808 1.00 5.93 H new ATOM 0 HB THR A 23 -12.615 -2.890 1.310 1.00 6.18 H new ATOM 0 HG1 THR A 23 -13.001 -3.697 3.477 1.00 6.08 H new ATOM 0 HG21 THR A 23 -11.629 -1.764 3.275 1.00 6.65 H new ATOM 0 HG22 THR A 23 -12.041 -0.607 1.987 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.087 -0.755 3.419 1.00 6.65 H new ATOM 420 N ARG A 24 -14.973 0.372 2.269 1.00 6.98 N ATOM 421 CA ARG A 24 -15.697 1.307 3.132 1.00 7.85 C ATOM 422 C ARG A 24 -15.330 1.092 4.595 1.00 8.62 C ATOM 423 O ARG A 24 -14.958 2.035 5.293 1.00 9.31 O ATOM 424 CB ARG A 24 -17.217 1.174 2.951 1.00 8.36 C ATOM 425 CG ARG A 24 -17.678 1.312 1.509 1.00 8.60 C ATOM 426 CD ARG A 24 -17.298 2.665 0.927 1.00 9.15 C ATOM 427 NE ARG A 24 -17.655 2.780 -0.486 1.00 9.58 N ATOM 428 CZ ARG A 24 -18.905 2.784 -0.939 1.00 10.04 C ATOM 429 NH1 ARG A 24 -19.916 2.704 -0.088 1.00 10.14 N ATOM 430 NH2 ARG A 24 -19.143 2.876 -2.243 1.00 10.63 N ATOM 0 H ARG A 24 -14.201 0.797 1.756 1.00 6.98 H new ATOM 0 HA ARG A 24 -15.402 2.314 2.838 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -17.535 0.204 3.333 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -17.713 1.933 3.555 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -17.235 0.519 0.907 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -18.759 1.184 1.458 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -17.796 3.454 1.491 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.225 2.820 1.042 1.00 9.15 H new ATOM 0 HE ARG A 24 -16.899 2.862 -1.166 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -19.735 2.639 0.914 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -20.875 2.707 -0.434 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -18.366 2.944 -2.900 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -20.103 2.879 -2.587 1.00 10.63 H new ATOM 444 N LEU A 25 -15.436 -0.151 5.052 1.00 8.76 N ATOM 445 CA LEU A 25 -15.118 -0.483 6.435 1.00 9.72 C ATOM 446 C LEU A 25 -15.994 0.344 7.381 1.00 10.28 C ATOM 447 O LEU A 25 -15.560 0.619 8.521 1.00 10.67 O ATOM 448 CB LEU A 25 -13.623 -0.235 6.706 1.00 10.09 C ATOM 449 CG LEU A 25 -13.060 -0.869 7.986 1.00 10.22 C ATOM 450 CD1 LEU A 25 -13.179 -2.386 7.935 1.00 10.59 C ATOM 451 CD2 LEU A 25 -11.608 -0.452 8.187 1.00 10.43 C ATOM 452 OXT LEU A 25 -17.117 0.710 6.968 1.00 10.54 O ATOM 0 H LEU A 25 -15.739 -0.943 4.486 1.00 8.76 H new ATOM 0 HA LEU A 25 -15.324 -1.539 6.612 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -13.052 -0.610 5.856 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -13.455 0.841 6.752 1.00 10.09 H new ATOM 0 HG LEU A 25 -13.645 -0.512 8.833 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -12.774 -2.814 8.852 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -14.228 -2.666 7.837 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -12.620 -2.766 7.080 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -11.221 -0.908 9.098 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -11.013 -0.782 7.335 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -11.549 0.633 8.272 1.00 10.43 H new TER 464 LEU A 25