USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 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 :FLIP no HD1:sc= -1.26 F(o=-2.4!,f=-1.3) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc=-0.000131 (180deg=-0.0759) USER MOD Single : A 5 LYS NZ :NH3+ 143:sc= -2.28! (180deg=-4.86!) USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -0.0639 (180deg=-0.42) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0179 (180deg=-0.251) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.606 F(o=-3.5,f=-0.61) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.21 (180deg=-0.752) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.215 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 12.843 5.975 3.318 1.00 8.18 N ATOM 2 CA HIS A 1 13.994 5.587 2.456 1.00 7.79 C ATOM 3 C HIS A 1 14.161 4.070 2.404 1.00 6.88 C ATOM 4 O HIS A 1 15.271 3.559 2.547 1.00 6.75 O ATOM 5 CB HIS A 1 15.273 6.229 3.010 1.00 8.46 C ATOM 6 CG HIS A 1 15.770 5.598 4.281 1.00 9.04 C ATOM 7 ND1 HIS A 1 15.212 4.661 5.090 1.00 9.43 N flip ATOM 8 CD2 HIS A 1 16.981 5.917 4.855 1.00 9.56 C flip ATOM 9 CE1 HIS A 1 16.087 4.439 6.121 1.00 10.13 C flip ATOM 10 NE2 HIS A 1 17.146 5.208 5.957 1.00 10.21 N flip ATOM 0 H1 HIS A 1 12.755 7.011 3.334 1.00 8.18 H new ATOM 0 H2 HIS A 1 11.969 5.559 2.938 1.00 8.18 H new ATOM 0 H3 HIS A 1 13.000 5.626 4.285 1.00 8.18 H new ATOM 0 HA HIS A 1 13.804 5.939 1.442 1.00 7.79 H new ATOM 0 HB2 HIS A 1 16.056 6.166 2.254 1.00 8.46 H new ATOM 0 HB3 HIS A 1 15.088 7.288 3.190 1.00 8.46 H new ATOM 0 HD2 HIS A 1 17.686 6.636 4.464 1.00 9.56 H new ATOM 0 HE1 HIS A 1 15.934 3.747 6.936 1.00 10.13 H new ATOM 0 HE2 HIS A 1 17.955 5.248 6.576 1.00 10.21 H new ATOM 21 N VAL A 2 13.060 3.349 2.208 1.00 6.57 N ATOM 22 CA VAL A 2 13.112 1.892 2.146 1.00 6.00 C ATOM 23 C VAL A 2 14.071 1.442 1.053 1.00 5.36 C ATOM 24 O VAL A 2 14.807 0.473 1.218 1.00 5.72 O ATOM 25 CB VAL A 2 11.721 1.279 1.887 1.00 6.61 C ATOM 26 CG1 VAL A 2 10.746 1.690 2.980 1.00 6.96 C ATOM 27 CG2 VAL A 2 11.196 1.677 0.513 1.00 7.14 C ATOM 0 H VAL A 2 12.128 3.746 2.090 1.00 6.57 H new ATOM 0 HA VAL A 2 13.466 1.541 3.116 1.00 6.00 H new ATOM 0 HB VAL A 2 11.818 0.194 1.905 1.00 6.61 H new ATOM 0 HG11 VAL A 2 9.769 1.249 2.781 1.00 6.96 H new ATOM 0 HG12 VAL A 2 11.113 1.340 3.945 1.00 6.96 H new ATOM 0 HG13 VAL A 2 10.656 2.776 2.998 1.00 6.96 H new ATOM 0 HG21 VAL A 2 10.214 1.231 0.356 1.00 7.14 H new ATOM 0 HG22 VAL A 2 11.116 2.762 0.455 1.00 7.14 H new ATOM 0 HG23 VAL A 2 11.883 1.322 -0.256 1.00 7.14 H new ATOM 37 N ASP A 3 14.049 2.172 -0.058 1.00 4.80 N ATOM 38 CA ASP A 3 14.907 1.896 -1.212 1.00 4.57 C ATOM 39 C ASP A 3 14.478 0.625 -1.942 1.00 3.91 C ATOM 40 O ASP A 3 14.225 0.651 -3.145 1.00 4.19 O ATOM 41 CB ASP A 3 16.375 1.789 -0.795 1.00 4.92 C ATOM 42 CG ASP A 3 17.290 1.598 -1.988 1.00 5.34 C ATOM 43 OD1 ASP A 3 18.025 0.588 -2.015 1.00 5.78 O ATOM 44 OD2 ASP A 3 17.266 2.455 -2.894 1.00 5.56 O ATOM 0 H ASP A 3 13.434 2.976 -0.187 1.00 4.80 H new ATOM 0 HA ASP A 3 14.798 2.736 -1.898 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.666 2.690 -0.256 1.00 4.92 H new ATOM 0 HB3 ASP A 3 16.497 0.953 -0.107 1.00 4.92 H new ATOM 49 N LYS A 4 14.384 -0.482 -1.215 1.00 3.50 N ATOM 50 CA LYS A 4 13.970 -1.747 -1.815 1.00 3.23 C ATOM 51 C LYS A 4 12.553 -2.100 -1.377 1.00 2.56 C ATOM 52 O LYS A 4 12.153 -1.815 -0.247 1.00 2.97 O ATOM 53 CB LYS A 4 14.949 -2.881 -1.471 1.00 3.82 C ATOM 54 CG LYS A 4 14.811 -3.454 -0.064 1.00 4.30 C ATOM 55 CD LYS A 4 15.074 -2.417 1.018 1.00 4.96 C ATOM 56 CE LYS A 4 16.441 -1.760 0.864 1.00 5.64 C ATOM 57 NZ LYS A 4 17.547 -2.756 0.871 1.00 6.36 N ATOM 0 H LYS A 4 14.587 -0.531 -0.217 1.00 3.50 H new ATOM 0 HA LYS A 4 13.981 -1.626 -2.898 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.811 -3.689 -2.190 1.00 3.82 H new ATOM 0 HB3 LYS A 4 15.967 -2.512 -1.597 1.00 3.82 H new ATOM 0 HG2 LYS A 4 13.807 -3.859 0.063 1.00 4.30 H new ATOM 0 HG3 LYS A 4 15.507 -4.284 0.056 1.00 4.30 H new ATOM 0 HD2 LYS A 4 14.299 -1.652 0.982 1.00 4.96 H new ATOM 0 HD3 LYS A 4 15.009 -2.891 1.997 1.00 4.96 H new ATOM 0 HE2 LYS A 4 16.468 -1.196 -0.068 1.00 5.64 H new ATOM 0 HE3 LYS A 4 16.592 -1.046 1.673 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 18.461 -2.260 0.866 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 17.478 -3.346 1.725 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 17.476 -3.359 0.027 1.00 6.36 H new ATOM 71 N LYS A 5 11.795 -2.699 -2.291 1.00 2.10 N ATOM 72 CA LYS A 5 10.407 -3.074 -2.031 1.00 1.83 C ATOM 73 C LYS A 5 9.545 -1.816 -1.949 1.00 1.47 C ATOM 74 O LYS A 5 8.576 -1.748 -1.190 1.00 1.71 O ATOM 75 CB LYS A 5 10.289 -3.901 -0.740 1.00 2.52 C ATOM 76 CG LYS A 5 8.921 -4.550 -0.555 1.00 3.17 C ATOM 77 CD LYS A 5 8.804 -5.294 0.770 1.00 3.80 C ATOM 78 CE LYS A 5 9.617 -6.584 0.785 1.00 4.60 C ATOM 79 NZ LYS A 5 11.085 -6.331 0.782 1.00 5.23 N ATOM 0 H LYS A 5 12.122 -2.937 -3.227 1.00 2.10 H new ATOM 0 HA LYS A 5 10.052 -3.697 -2.852 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.053 -4.678 -0.745 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.495 -3.257 0.115 1.00 2.52 H new ATOM 0 HG2 LYS A 5 8.148 -3.783 -0.607 1.00 3.17 H new ATOM 0 HG3 LYS A 5 8.737 -5.244 -1.375 1.00 3.17 H new ATOM 0 HD2 LYS A 5 9.141 -4.646 1.579 1.00 3.80 H new ATOM 0 HD3 LYS A 5 7.756 -5.525 0.963 1.00 3.80 H new ATOM 0 HE2 LYS A 5 9.353 -7.166 1.668 1.00 4.60 H new ATOM 0 HE3 LYS A 5 9.353 -7.186 -0.084 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 11.560 -7.037 1.380 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 11.447 -6.401 -0.190 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 11.274 -5.378 1.154 1.00 5.23 H new ATOM 93 N VAL A 6 9.909 -0.823 -2.756 1.00 1.55 N ATOM 94 CA VAL A 6 9.184 0.443 -2.800 1.00 1.78 C ATOM 95 C VAL A 6 7.774 0.255 -3.350 1.00 1.59 C ATOM 96 O VAL A 6 7.054 1.223 -3.582 1.00 2.17 O ATOM 97 CB VAL A 6 9.931 1.493 -3.651 1.00 2.51 C ATOM 98 CG1 VAL A 6 11.290 1.807 -3.040 1.00 3.26 C ATOM 99 CG2 VAL A 6 10.085 1.013 -5.089 1.00 3.03 C ATOM 0 H VAL A 6 10.706 -0.872 -3.391 1.00 1.55 H new ATOM 0 HA VAL A 6 9.119 0.805 -1.774 1.00 1.78 H new ATOM 0 HB VAL A 6 9.339 2.408 -3.661 1.00 2.51 H new ATOM 0 HG11 VAL A 6 11.802 2.549 -3.653 1.00 3.26 H new ATOM 0 HG12 VAL A 6 11.154 2.200 -2.033 1.00 3.26 H new ATOM 0 HG13 VAL A 6 11.888 0.897 -2.996 1.00 3.26 H new ATOM 0 HG21 VAL A 6 10.614 1.768 -5.670 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.652 0.082 -5.103 1.00 3.03 H new ATOM 0 HG23 VAL A 6 9.100 0.845 -5.524 1.00 3.03 H new ATOM 109 N ALA A 7 7.384 -1.000 -3.539 1.00 1.19 N ATOM 110 CA ALA A 7 6.054 -1.322 -4.031 1.00 1.43 C ATOM 111 C ALA A 7 5.136 -1.588 -2.848 1.00 1.25 C ATOM 112 O ALA A 7 4.150 -0.884 -2.635 1.00 1.76 O ATOM 113 CB ALA A 7 6.104 -2.529 -4.958 1.00 1.84 C ATOM 0 H ALA A 7 7.974 -1.812 -3.358 1.00 1.19 H new ATOM 0 HA ALA A 7 5.666 -0.480 -4.604 1.00 1.43 H new ATOM 0 HB1 ALA A 7 5.100 -2.755 -5.316 1.00 1.84 H new ATOM 0 HB2 ALA A 7 6.751 -2.309 -5.807 1.00 1.84 H new ATOM 0 HB3 ALA A 7 6.497 -3.389 -4.415 1.00 1.84 H new ATOM 119 N ASP A 8 5.496 -2.590 -2.056 1.00 0.98 N ATOM 120 CA ASP A 8 4.732 -2.936 -0.866 1.00 1.22 C ATOM 121 C ASP A 8 4.887 -1.845 0.181 1.00 1.07 C ATOM 122 O ASP A 8 3.904 -1.375 0.759 1.00 1.30 O ATOM 123 CB ASP A 8 5.197 -4.286 -0.305 1.00 1.48 C ATOM 124 CG ASP A 8 4.831 -4.481 1.159 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.460 -3.825 2.021 1.00 2.64 O ATOM 126 OD2 ASP A 8 3.922 -5.288 1.444 1.00 2.85 O ATOM 0 H ASP A 8 6.314 -3.178 -2.217 1.00 0.98 H new ATOM 0 HA ASP A 8 3.679 -3.021 -1.134 1.00 1.22 H new ATOM 0 HB2 ASP A 8 4.755 -5.089 -0.894 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.278 -4.366 -0.417 1.00 1.48 H new ATOM 131 N LYS A 9 6.130 -1.436 0.411 1.00 0.92 N ATOM 132 CA LYS A 9 6.422 -0.398 1.387 1.00 1.12 C ATOM 133 C LYS A 9 6.030 0.981 0.859 1.00 1.02 C ATOM 134 O LYS A 9 6.718 1.972 1.099 1.00 1.60 O ATOM 135 CB LYS A 9 7.902 -0.436 1.766 1.00 1.40 C ATOM 136 CG LYS A 9 8.375 -1.822 2.182 1.00 2.18 C ATOM 137 CD LYS A 9 9.750 -1.784 2.832 1.00 2.82 C ATOM 138 CE LYS A 9 9.703 -1.135 4.209 1.00 3.48 C ATOM 139 NZ LYS A 9 8.829 -1.892 5.148 1.00 4.01 N ATOM 0 H LYS A 9 6.950 -1.809 -0.067 1.00 0.92 H new ATOM 0 HA LYS A 9 5.828 -0.589 2.281 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.497 -0.094 0.919 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.080 0.263 2.583 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.657 -2.256 2.878 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.405 -2.472 1.308 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.139 -2.798 2.921 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.440 -1.233 2.193 1.00 2.82 H new ATOM 0 HE2 LYS A 9 10.712 -1.077 4.618 1.00 3.48 H new ATOM 0 HE3 LYS A 9 9.337 -0.112 4.117 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 9.062 -1.630 6.127 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.833 -1.663 4.956 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 8.981 -2.913 5.017 1.00 4.01 H new ATOM 153 N VAL A 10 4.905 1.021 0.158 1.00 0.73 N ATOM 154 CA VAL A 10 4.364 2.251 -0.408 1.00 0.90 C ATOM 155 C VAL A 10 2.884 2.052 -0.706 1.00 0.94 C ATOM 156 O VAL A 10 2.035 2.825 -0.254 1.00 1.11 O ATOM 157 CB VAL A 10 5.089 2.672 -1.706 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.399 3.872 -2.340 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.555 2.985 -1.435 1.00 1.71 C ATOM 0 H VAL A 10 4.338 0.196 -0.036 1.00 0.73 H new ATOM 0 HA VAL A 10 4.513 3.045 0.324 1.00 0.90 H new ATOM 0 HB VAL A 10 5.043 1.836 -2.404 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.924 4.153 -3.253 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.368 3.614 -2.580 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.411 4.709 -1.642 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.042 3.279 -2.365 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.626 3.800 -0.715 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.047 2.100 -1.031 1.00 1.71 H new ATOM 169 N LEU A 11 2.586 0.989 -1.448 1.00 1.01 N ATOM 170 CA LEU A 11 1.215 0.656 -1.792 1.00 1.36 C ATOM 171 C LEU A 11 0.359 0.629 -0.534 1.00 1.43 C ATOM 172 O LEU A 11 -0.726 1.210 -0.493 1.00 1.92 O ATOM 173 CB LEU A 11 1.167 -0.704 -2.498 1.00 1.65 C ATOM 174 CG LEU A 11 -0.234 -1.225 -2.826 1.00 2.03 C ATOM 175 CD1 LEU A 11 -0.980 -0.238 -3.712 1.00 2.69 C ATOM 176 CD2 LEU A 11 -0.149 -2.588 -3.498 1.00 2.62 C ATOM 0 H LEU A 11 3.282 0.344 -1.822 1.00 1.01 H new ATOM 0 HA LEU A 11 0.822 1.414 -2.469 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.736 -0.633 -3.425 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.671 -1.438 -1.870 1.00 1.65 H new ATOM 0 HG LEU A 11 -0.788 -1.333 -1.894 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -1.974 -0.627 -3.934 1.00 2.69 H new ATOM 0 HD12 LEU A 11 -1.071 0.718 -3.196 1.00 2.69 H new ATOM 0 HD13 LEU A 11 -0.430 -0.096 -4.642 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -1.154 -2.945 -3.725 1.00 2.62 H new ATOM 0 HD22 LEU A 11 0.423 -2.503 -4.422 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.344 -3.293 -2.829 1.00 2.62 H new ATOM 188 N LEU A 12 0.868 -0.037 0.498 1.00 1.31 N ATOM 189 CA LEU A 12 0.164 -0.129 1.769 1.00 1.58 C ATOM 190 C LEU A 12 0.201 1.206 2.503 1.00 1.48 C ATOM 191 O LEU A 12 -0.799 1.639 3.072 1.00 1.77 O ATOM 192 CB LEU A 12 0.770 -1.230 2.643 1.00 1.75 C ATOM 193 CG LEU A 12 0.464 -2.663 2.193 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.951 -2.905 0.771 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.091 -3.664 3.153 1.00 2.77 C ATOM 0 H LEU A 12 1.766 -0.521 0.477 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.876 -0.382 1.562 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.852 -1.097 2.669 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.409 -1.102 3.663 1.00 1.75 H new ATOM 0 HG LEU A 12 -0.617 -2.800 2.204 1.00 2.21 H new ATOM 0 HD11 LEU A 12 0.721 -3.929 0.477 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.453 -2.212 0.093 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.028 -2.747 0.724 1.00 2.77 H new ATOM 0 HD21 LEU A 12 0.865 -4.677 2.821 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.171 -3.521 3.173 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.686 -3.512 4.153 1.00 2.77 H new ATOM 207 N LEU A 13 1.358 1.864 2.474 1.00 1.19 N ATOM 208 CA LEU A 13 1.506 3.157 3.132 1.00 1.27 C ATOM 209 C LEU A 13 0.383 4.075 2.681 1.00 1.16 C ATOM 210 O LEU A 13 -0.229 4.778 3.485 1.00 1.51 O ATOM 211 CB LEU A 13 2.866 3.786 2.815 1.00 1.35 C ATOM 212 CG LEU A 13 4.087 2.939 3.193 1.00 1.75 C ATOM 213 CD1 LEU A 13 5.371 3.723 2.958 1.00 2.27 C ATOM 214 CD2 LEU A 13 3.999 2.478 4.641 1.00 2.26 C ATOM 0 H LEU A 13 2.199 1.526 2.006 1.00 1.19 H new ATOM 0 HA LEU A 13 1.453 3.012 4.211 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.909 3.998 1.747 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.934 4.743 3.333 1.00 1.35 H new ATOM 0 HG LEU A 13 4.100 2.055 2.556 1.00 1.75 H new ATOM 0 HD11 LEU A 13 6.228 3.108 3.231 1.00 2.27 H new ATOM 0 HD12 LEU A 13 5.442 3.998 1.906 1.00 2.27 H new ATOM 0 HD13 LEU A 13 5.363 4.626 3.569 1.00 2.27 H new ATOM 0 HD21 LEU A 13 4.876 1.879 4.886 1.00 2.26 H new ATOM 0 HD22 LEU A 13 3.958 3.347 5.298 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.100 1.877 4.778 1.00 2.26 H new ATOM 226 N LYS A 14 0.096 4.033 1.385 1.00 1.02 N ATOM 227 CA LYS A 14 -0.981 4.827 0.819 1.00 1.30 C ATOM 228 C LYS A 14 -2.310 4.132 1.093 1.00 1.38 C ATOM 229 O LYS A 14 -3.162 4.660 1.805 1.00 1.81 O ATOM 230 CB LYS A 14 -0.771 5.012 -0.687 1.00 1.67 C ATOM 231 CG LYS A 14 -1.852 5.839 -1.368 1.00 2.27 C ATOM 232 CD LYS A 14 -1.970 7.226 -0.752 1.00 2.79 C ATOM 233 CE LYS A 14 -2.907 8.118 -1.553 1.00 3.38 C ATOM 234 NZ LYS A 14 -2.361 8.425 -2.902 1.00 3.82 N ATOM 0 H LYS A 14 0.596 3.456 0.708 1.00 1.02 H new ATOM 0 HA LYS A 14 -0.988 5.814 1.282 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.195 5.489 -0.852 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.727 4.031 -1.160 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -1.625 5.930 -2.430 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.809 5.323 -1.289 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.335 7.140 0.271 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.984 7.687 -0.701 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -3.875 7.628 -1.656 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -3.076 9.048 -1.010 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.874 9.233 -3.309 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.351 8.661 -2.822 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.475 7.596 -3.520 1.00 3.82 H new ATOM 248 N GLN A 15 -2.451 2.924 0.549 1.00 1.34 N ATOM 249 CA GLN A 15 -3.646 2.101 0.741 1.00 1.58 C ATOM 250 C GLN A 15 -4.891 2.684 0.061 1.00 1.07 C ATOM 251 O GLN A 15 -5.689 1.945 -0.513 1.00 1.07 O ATOM 252 CB GLN A 15 -3.910 1.897 2.237 1.00 2.44 C ATOM 253 CG GLN A 15 -3.859 0.441 2.671 1.00 3.03 C ATOM 254 CD GLN A 15 -4.958 -0.392 2.041 1.00 3.39 C ATOM 255 OE1 GLN A 15 -4.579 -1.413 1.288 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -6.140 -0.120 2.227 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.740 2.487 -0.038 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.447 1.141 0.265 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.174 2.464 2.808 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -4.889 2.307 2.484 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.890 0.020 2.404 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.943 0.386 3.756 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -6.394 0.675 2.814 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -6.868 -0.689 1.795 1.00 3.48 H new ATOM 265 N LEU A 16 -5.060 3.999 0.151 1.00 1.29 N ATOM 266 CA LEU A 16 -6.217 4.690 -0.424 1.00 1.69 C ATOM 267 C LEU A 16 -6.788 3.963 -1.643 1.00 1.44 C ATOM 268 O LEU A 16 -7.940 3.527 -1.631 1.00 1.64 O ATOM 269 CB LEU A 16 -5.826 6.121 -0.813 1.00 2.52 C ATOM 270 CG LEU A 16 -6.986 7.046 -1.208 1.00 3.33 C ATOM 271 CD1 LEU A 16 -6.485 8.467 -1.419 1.00 4.10 C ATOM 272 CD2 LEU A 16 -7.688 6.543 -2.465 1.00 3.88 C ATOM 0 H LEU A 16 -4.402 4.619 0.623 1.00 1.29 H new ATOM 0 HA LEU A 16 -6.995 4.706 0.339 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -5.295 6.573 0.025 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.125 6.072 -1.646 1.00 2.52 H new ATOM 0 HG LEU A 16 -7.708 7.044 -0.392 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -7.320 9.109 -1.698 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -6.037 8.835 -0.496 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -5.739 8.476 -2.214 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -8.505 7.218 -2.720 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -6.976 6.507 -3.290 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -8.086 5.544 -2.285 1.00 3.88 H new ATOM 284 N ARG A 17 -5.989 3.846 -2.699 1.00 1.58 N ATOM 285 CA ARG A 17 -6.443 3.189 -3.921 1.00 2.19 C ATOM 286 C ARG A 17 -7.088 1.838 -3.620 1.00 1.89 C ATOM 287 O ARG A 17 -8.139 1.509 -4.165 1.00 2.35 O ATOM 288 CB ARG A 17 -5.288 3.019 -4.914 1.00 2.89 C ATOM 289 CG ARG A 17 -4.140 2.168 -4.394 1.00 3.35 C ATOM 290 CD ARG A 17 -2.999 2.100 -5.400 1.00 4.06 C ATOM 291 NE ARG A 17 -3.423 1.545 -6.685 1.00 4.71 N ATOM 292 CZ ARG A 17 -3.867 0.302 -6.852 1.00 5.51 C ATOM 293 NH1 ARG A 17 -3.895 -0.539 -5.827 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.254 -0.107 -8.052 1.00 6.32 N ATOM 0 H ARG A 17 -5.031 4.194 -2.734 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.198 3.831 -4.375 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.673 2.569 -5.829 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.904 4.004 -5.180 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -3.774 2.582 -3.454 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.499 1.161 -4.180 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -2.594 3.100 -5.555 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -2.193 1.490 -4.991 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.375 2.149 -7.505 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -3.576 -0.233 -4.908 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -4.236 -1.491 -5.958 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.211 0.531 -8.847 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -4.594 -1.060 -8.181 1.00 6.32 H new ATOM 308 N ILE A 18 -6.462 1.070 -2.739 1.00 1.49 N ATOM 309 CA ILE A 18 -6.985 -0.235 -2.358 1.00 1.87 C ATOM 310 C ILE A 18 -8.252 -0.072 -1.528 1.00 1.67 C ATOM 311 O ILE A 18 -9.235 -0.792 -1.718 1.00 2.25 O ATOM 312 CB ILE A 18 -5.947 -1.047 -1.558 1.00 2.26 C ATOM 313 CG1 ILE A 18 -4.656 -1.204 -2.371 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.516 -2.410 -1.181 1.00 3.01 C ATOM 315 CD1 ILE A 18 -3.558 -1.948 -1.640 1.00 3.38 C ATOM 0 H ILE A 18 -5.591 1.328 -2.275 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.214 -0.779 -3.274 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.712 -0.509 -0.640 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -4.884 -1.731 -3.298 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.290 -0.215 -2.648 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -5.772 -2.972 -0.617 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.409 -2.275 -0.570 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -6.775 -2.959 -2.086 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -2.678 -2.018 -2.279 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.301 -1.412 -0.727 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -3.904 -2.950 -1.387 1.00 3.38 H new ATOM 327 N MET A 19 -8.221 0.892 -0.614 1.00 1.23 N ATOM 328 CA MET A 19 -9.361 1.169 0.245 1.00 1.79 C ATOM 329 C MET A 19 -10.628 1.277 -0.593 1.00 2.13 C ATOM 330 O MET A 19 -11.700 0.844 -0.175 1.00 2.78 O ATOM 331 CB MET A 19 -9.135 2.461 1.035 1.00 2.11 C ATOM 332 CG MET A 19 -10.196 2.723 2.092 1.00 2.73 C ATOM 333 SD MET A 19 -9.924 4.267 2.983 1.00 3.57 S ATOM 334 CE MET A 19 -8.288 3.990 3.660 1.00 4.32 C ATOM 0 H MET A 19 -7.415 1.495 -0.451 1.00 1.23 H new ATOM 0 HA MET A 19 -9.474 0.348 0.953 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.158 2.416 1.516 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.110 3.301 0.341 1.00 2.11 H new ATOM 0 HG2 MET A 19 -11.177 2.750 1.617 1.00 2.73 H new ATOM 0 HG3 MET A 19 -10.208 1.896 2.802 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.123 4.664 4.501 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.205 2.958 4.001 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.539 4.179 2.891 1.00 4.32 H new ATOM 344 N ARG A 20 -10.489 1.845 -1.788 1.00 2.15 N ATOM 345 CA ARG A 20 -11.617 1.996 -2.701 1.00 2.94 C ATOM 346 C ARG A 20 -12.245 0.638 -2.990 1.00 3.25 C ATOM 347 O ARG A 20 -13.466 0.489 -2.996 1.00 3.90 O ATOM 348 CB ARG A 20 -11.166 2.625 -4.020 1.00 3.50 C ATOM 349 CG ARG A 20 -10.470 3.967 -3.869 1.00 4.14 C ATOM 350 CD ARG A 20 -10.055 4.545 -5.219 1.00 5.00 C ATOM 351 NE ARG A 20 -9.152 3.654 -5.957 1.00 5.53 N ATOM 352 CZ ARG A 20 -9.545 2.568 -6.623 1.00 6.35 C ATOM 353 NH1 ARG A 20 -10.834 2.295 -6.758 1.00 6.73 N ATOM 354 NH2 ARG A 20 -8.646 1.771 -7.182 1.00 7.07 N ATOM 0 H ARG A 20 -9.606 2.208 -2.146 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.350 2.648 -2.225 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.491 1.934 -4.526 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -12.036 2.751 -4.665 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -11.135 4.667 -3.363 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -9.589 3.851 -3.237 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.945 4.734 -5.819 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.565 5.506 -5.064 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.158 3.881 -5.961 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -11.532 2.917 -6.351 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.128 1.463 -7.269 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -7.653 1.988 -7.103 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -8.947 0.940 -7.691 1.00 7.07 H new ATOM 368 N LEU A 21 -11.389 -0.352 -3.221 1.00 3.12 N ATOM 369 CA LEU A 21 -11.838 -1.707 -3.498 1.00 3.84 C ATOM 370 C LEU A 21 -12.444 -2.315 -2.244 1.00 4.24 C ATOM 371 O LEU A 21 -13.466 -3.000 -2.298 1.00 5.01 O ATOM 372 CB LEU A 21 -10.676 -2.572 -4.003 1.00 4.12 C ATOM 373 CG LEU A 21 -10.164 -2.230 -5.410 1.00 4.38 C ATOM 374 CD1 LEU A 21 -9.643 -0.802 -5.470 1.00 5.02 C ATOM 375 CD2 LEU A 21 -9.082 -3.213 -5.836 1.00 4.86 C ATOM 0 H LEU A 21 -10.375 -0.238 -3.221 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.597 -1.671 -4.279 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -9.847 -2.482 -3.301 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.991 -3.615 -3.993 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.001 -2.312 -6.104 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -9.287 -0.587 -6.477 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -10.446 -0.111 -5.213 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -8.823 -0.684 -4.762 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -8.730 -2.956 -6.835 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -8.249 -3.164 -5.134 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -9.491 -4.223 -5.844 1.00 4.86 H new ATOM 387 N LEU A 22 -11.807 -2.039 -1.116 1.00 4.08 N ATOM 388 CA LEU A 22 -12.269 -2.533 0.171 1.00 4.88 C ATOM 389 C LEU A 22 -11.422 -1.951 1.291 1.00 5.28 C ATOM 390 O LEU A 22 -10.196 -2.035 1.263 1.00 6.01 O ATOM 391 CB LEU A 22 -12.213 -4.065 0.223 1.00 5.46 C ATOM 392 CG LEU A 22 -12.567 -4.685 1.579 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.000 -4.351 1.971 1.00 6.78 C ATOM 394 CD2 LEU A 22 -12.357 -6.193 1.549 1.00 7.00 C ATOM 0 H LEU A 22 -10.962 -1.471 -1.067 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.305 -2.219 0.301 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -12.894 -4.463 -0.529 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -11.209 -4.386 -0.054 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.902 -4.259 2.331 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -14.228 -4.802 2.937 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.116 -3.269 2.039 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -14.684 -4.742 1.218 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -12.613 -6.615 2.521 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -12.994 -6.634 0.782 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -11.313 -6.411 1.323 1.00 7.00 H new ATOM 406 N THR A 23 -12.083 -1.371 2.277 1.00 5.18 N ATOM 407 CA THR A 23 -11.396 -0.789 3.416 1.00 5.93 C ATOM 408 C THR A 23 -10.812 -1.887 4.290 1.00 6.53 C ATOM 409 O THR A 23 -9.620 -1.900 4.590 1.00 6.88 O ATOM 410 CB THR A 23 -12.358 0.060 4.261 1.00 6.18 C ATOM 411 OG1 THR A 23 -13.463 -0.749 4.681 1.00 6.08 O ATOM 412 CG2 THR A 23 -12.872 1.257 3.472 1.00 6.65 C ATOM 0 H THR A 23 -13.099 -1.290 2.312 1.00 5.18 H new ATOM 0 HA THR A 23 -10.597 -0.152 3.036 1.00 5.93 H new ATOM 0 HB THR A 23 -11.816 0.432 5.131 1.00 6.18 H new ATOM 0 HG1 THR A 23 -14.077 -0.209 5.222 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.551 1.839 4.095 1.00 6.65 H new ATOM 0 HG22 THR A 23 -12.031 1.881 3.169 1.00 6.65 H new ATOM 0 HG23 THR A 23 -13.403 0.908 2.586 1.00 6.65 H new ATOM 420 N ARG A 24 -11.676 -2.810 4.698 1.00 6.98 N ATOM 421 CA ARG A 24 -11.270 -3.922 5.544 1.00 7.85 C ATOM 422 C ARG A 24 -10.490 -3.402 6.749 1.00 8.62 C ATOM 423 O ARG A 24 -9.534 -4.024 7.207 1.00 9.31 O ATOM 424 CB ARG A 24 -10.435 -4.931 4.739 1.00 8.36 C ATOM 425 CG ARG A 24 -10.043 -6.179 5.520 1.00 8.60 C ATOM 426 CD ARG A 24 -9.346 -7.202 4.635 1.00 9.15 C ATOM 427 NE ARG A 24 -10.270 -7.858 3.708 1.00 9.58 N ATOM 428 CZ ARG A 24 -11.258 -8.666 4.091 1.00 10.04 C ATOM 429 NH1 ARG A 24 -11.445 -8.929 5.375 1.00 10.14 N ATOM 430 NH2 ARG A 24 -12.054 -9.218 3.189 1.00 10.63 N ATOM 0 H ARG A 24 -12.666 -2.808 4.454 1.00 6.98 H new ATOM 0 HA ARG A 24 -12.160 -4.437 5.907 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -10.999 -5.231 3.856 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -9.530 -4.437 4.386 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -9.384 -5.901 6.343 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -10.933 -6.627 5.961 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -8.555 -6.710 4.069 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -8.868 -7.955 5.261 1.00 9.15 H new ATOM 0 HE ARG A 24 -10.150 -7.686 2.710 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -10.832 -8.513 6.075 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -12.203 -9.548 5.664 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -11.912 -9.025 2.197 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -12.809 -9.836 3.485 1.00 10.63 H new ATOM 444 N LEU A 25 -10.915 -2.252 7.264 1.00 8.76 N ATOM 445 CA LEU A 25 -10.257 -1.656 8.421 1.00 9.72 C ATOM 446 C LEU A 25 -10.430 -2.546 9.650 1.00 10.28 C ATOM 447 O LEU A 25 -11.273 -3.471 9.596 1.00 10.67 O ATOM 448 CB LEU A 25 -10.802 -0.250 8.710 1.00 10.09 C ATOM 449 CG LEU A 25 -12.258 -0.181 9.192 1.00 10.22 C ATOM 450 CD1 LEU A 25 -12.529 1.157 9.865 1.00 10.59 C ATOM 451 CD2 LEU A 25 -13.225 -0.394 8.034 1.00 10.43 C ATOM 452 OXT LEU A 25 -9.729 -2.311 10.657 1.00 10.54 O ATOM 0 H LEU A 25 -11.705 -1.718 6.902 1.00 8.76 H new ATOM 0 HA LEU A 25 -9.195 -1.569 8.191 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -10.168 0.217 9.464 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -10.711 0.347 7.803 1.00 10.09 H new ATOM 0 HG LEU A 25 -12.414 -0.979 9.918 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -13.565 1.192 10.202 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -11.865 1.275 10.721 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -12.351 1.964 9.155 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -14.250 -0.341 8.401 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -13.068 0.379 7.282 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -13.050 -1.373 7.589 1.00 10.43 H new TER 464 LEU A 25