USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ -154:sc= 0.0157 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.336 X(o=-0.34,f=-0.051) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 100:sc= 0.841 USER MOD Single : A 17 HIS : no HE2:sc= -1.11 K(o=-1.1,f=-3.2!) USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.866 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.522 13.535 -2.849 1.00 0.00 N ATOM 2 CA PHE A 1 -0.616 14.292 -1.938 1.00 0.00 C ATOM 3 C PHE A 1 -0.149 13.393 -0.791 1.00 0.00 C ATOM 4 O PHE A 1 -0.149 12.183 -0.901 1.00 0.00 O ATOM 5 CB PHE A 1 -1.464 15.444 -1.402 1.00 0.00 C ATOM 6 CG PHE A 1 -0.630 16.704 -1.349 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.757 16.621 -1.184 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.248 17.955 -1.464 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.528 17.789 -1.134 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.478 19.122 -1.415 1.00 0.00 C ATOM 11 CZ PHE A 1 0.910 19.041 -1.249 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.484 13.952 -3.801 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.218 12.541 -2.893 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.496 13.584 -2.489 1.00 0.00 H new ATOM 0 HA PHE A 1 0.279 14.648 -2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.333 15.598 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.839 15.201 -0.408 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.233 15.656 -1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.319 18.019 -1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.599 17.725 -1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.955 20.087 -1.505 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.503 19.943 -1.210 1.00 0.00 H new ATOM 23 N PHE A 2 0.247 13.973 0.308 1.00 0.00 N ATOM 24 CA PHE A 2 0.713 13.152 1.463 1.00 0.00 C ATOM 25 C PHE A 2 -0.357 12.131 1.860 1.00 0.00 C ATOM 26 O PHE A 2 -0.088 11.176 2.560 1.00 0.00 O ATOM 27 CB PHE A 2 0.941 14.152 2.596 1.00 0.00 C ATOM 28 CG PHE A 2 1.742 13.494 3.694 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.032 13.021 3.432 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.193 13.359 4.975 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.775 12.410 4.451 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.935 12.749 5.994 1.00 0.00 C ATOM 33 CZ PHE A 2 3.226 12.274 5.731 1.00 0.00 C ATOM 0 H PHE A 2 0.268 14.982 0.457 1.00 0.00 H new ATOM 0 HA PHE A 2 1.616 12.589 1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.469 15.029 2.221 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.015 14.499 2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.456 13.127 2.444 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.197 13.725 5.177 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.771 12.044 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.512 12.645 6.982 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.798 11.803 6.516 1.00 0.00 H new ATOM 43 N HIS A 3 -1.570 12.328 1.423 1.00 0.00 N ATOM 44 CA HIS A 3 -2.652 11.369 1.784 1.00 0.00 C ATOM 45 C HIS A 3 -2.535 10.092 0.949 1.00 0.00 C ATOM 46 O HIS A 3 -2.707 8.998 1.445 1.00 0.00 O ATOM 47 CB HIS A 3 -3.954 12.103 1.460 1.00 0.00 C ATOM 48 CG HIS A 3 -5.070 11.531 2.289 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.601 12.203 3.379 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.766 10.351 2.201 1.00 0.00 C ATOM 51 CE1 HIS A 3 -6.572 11.429 3.899 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.714 10.289 3.219 1.00 0.00 N ATOM 0 H HIS A 3 -1.858 13.109 0.833 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.601 11.067 2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.844 13.168 1.664 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.186 12.004 0.400 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.603 9.587 1.455 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.164 11.698 4.761 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.375 9.535 3.405 1.00 0.00 H new ATOM 60 N HIS A 4 -2.249 10.226 -0.315 1.00 0.00 N ATOM 61 CA HIS A 4 -2.129 9.023 -1.189 1.00 0.00 C ATOM 62 C HIS A 4 -0.854 8.242 -0.870 1.00 0.00 C ATOM 63 O HIS A 4 -0.804 7.037 -1.018 1.00 0.00 O ATOM 64 CB HIS A 4 -2.077 9.574 -2.611 1.00 0.00 C ATOM 65 CG HIS A 4 -3.345 10.328 -2.903 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.479 11.149 -4.011 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.545 10.394 -2.240 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.720 11.670 -3.982 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.412 11.242 -2.922 1.00 0.00 N ATOM 0 H HIS A 4 -2.092 11.118 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.959 8.331 -1.044 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.215 10.232 -2.726 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.954 8.759 -3.324 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.781 9.867 -1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.109 12.351 -4.725 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.370 11.485 -2.668 1.00 0.00 H new ATOM 77 N ILE A 5 0.173 8.908 -0.426 1.00 0.00 N ATOM 78 CA ILE A 5 1.433 8.178 -0.095 1.00 0.00 C ATOM 79 C ILE A 5 1.179 7.292 1.121 1.00 0.00 C ATOM 80 O ILE A 5 1.748 6.229 1.267 1.00 0.00 O ATOM 81 CB ILE A 5 2.487 9.256 0.216 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.349 9.728 1.667 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.293 10.451 -0.714 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.093 8.762 2.590 1.00 0.00 C ATOM 0 H ILE A 5 0.198 9.917 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 5 1.774 7.540 -0.910 1.00 0.00 H new ATOM 0 HB ILE A 5 3.478 8.827 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.754 10.734 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.297 9.777 1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.041 11.211 -0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.402 10.128 -1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.297 10.868 -0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.995 9.097 3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.667 7.763 2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.148 8.736 2.315 1.00 0.00 H new ATOM 96 N PHE A 6 0.317 7.734 1.990 1.00 0.00 N ATOM 97 CA PHE A 6 0.000 6.933 3.206 1.00 0.00 C ATOM 98 C PHE A 6 -0.779 5.673 2.819 1.00 0.00 C ATOM 99 O PHE A 6 -0.731 4.670 3.500 1.00 0.00 O ATOM 100 CB PHE A 6 -0.863 7.851 4.072 1.00 0.00 C ATOM 101 CG PHE A 6 -0.332 7.857 5.481 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.219 6.692 6.024 1.00 0.00 C ATOM 103 CD2 PHE A 6 -0.397 9.026 6.247 1.00 0.00 C ATOM 104 CE1 PHE A 6 0.708 6.695 7.333 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.092 9.029 7.557 1.00 0.00 C ATOM 106 CZ PHE A 6 0.645 7.864 8.101 1.00 0.00 C ATOM 0 H PHE A 6 -0.185 8.619 1.912 1.00 0.00 H new ATOM 0 HA PHE A 6 0.898 6.604 3.730 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.858 8.862 3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.898 7.509 4.064 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.267 5.790 5.432 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.824 9.925 5.827 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.134 5.796 7.752 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.043 9.931 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.023 7.867 9.113 1.00 0.00 H new ATOM 116 N ARG A 7 -1.497 5.718 1.730 1.00 0.00 N ATOM 117 CA ARG A 7 -2.277 4.519 1.304 1.00 0.00 C ATOM 118 C ARG A 7 -1.391 3.576 0.488 1.00 0.00 C ATOM 119 O ARG A 7 -1.330 2.389 0.741 1.00 0.00 O ATOM 120 CB ARG A 7 -3.410 5.069 0.437 1.00 0.00 C ATOM 121 CG ARG A 7 -4.038 6.281 1.127 1.00 0.00 C ATOM 122 CD ARG A 7 -5.502 6.410 0.703 1.00 0.00 C ATOM 123 NE ARG A 7 -6.103 5.078 0.989 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.686 4.407 0.034 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.119 4.314 -1.138 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.837 3.831 0.251 1.00 0.00 N ATOM 0 H ARG A 7 -1.578 6.530 1.118 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.653 3.949 2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.027 5.353 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.164 4.299 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.970 6.172 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.491 7.186 0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.007 7.199 1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.586 6.663 -0.354 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.059 4.690 1.931 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.220 4.766 -1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.575 3.789 -1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.280 3.906 1.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.293 3.306 -0.495 1.00 0.00 H new ATOM 140 N ALA A 8 -0.707 4.096 -0.492 1.00 0.00 N ATOM 141 CA ALA A 8 0.172 3.230 -1.330 1.00 0.00 C ATOM 142 C ALA A 8 1.312 2.644 -0.488 1.00 0.00 C ATOM 143 O ALA A 8 1.725 1.518 -0.684 1.00 0.00 O ATOM 144 CB ALA A 8 0.727 4.161 -2.409 1.00 0.00 C ATOM 0 H ALA A 8 -0.718 5.083 -0.750 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.369 2.385 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.386 3.599 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.097 4.579 -2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.287 4.969 -1.939 1.00 0.00 H new ATOM 150 N ILE A 9 1.830 3.399 0.444 1.00 0.00 N ATOM 151 CA ILE A 9 2.949 2.881 1.286 1.00 0.00 C ATOM 152 C ILE A 9 2.418 1.965 2.393 1.00 0.00 C ATOM 153 O ILE A 9 3.065 1.016 2.786 1.00 0.00 O ATOM 154 CB ILE A 9 3.608 4.127 1.884 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.002 3.764 2.406 1.00 0.00 C ATOM 156 CG2 ILE A 9 2.755 4.661 3.037 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.872 2.767 3.560 1.00 0.00 C ATOM 0 H ILE A 9 1.528 4.349 0.659 1.00 0.00 H new ATOM 0 HA ILE A 9 3.653 2.286 0.705 1.00 0.00 H new ATOM 0 HB ILE A 9 3.693 4.894 1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.601 3.332 1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.521 4.661 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.228 5.548 3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.763 4.921 2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.665 3.896 3.808 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.864 2.509 3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.289 3.215 4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.371 1.866 3.207 1.00 0.00 H new ATOM 169 N VAL A 10 1.247 2.236 2.900 1.00 0.00 N ATOM 170 CA VAL A 10 0.692 1.370 3.980 1.00 0.00 C ATOM 171 C VAL A 10 0.174 0.059 3.382 1.00 0.00 C ATOM 172 O VAL A 10 0.567 -1.017 3.789 1.00 0.00 O ATOM 173 CB VAL A 10 -0.456 2.174 4.589 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.339 1.247 5.427 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.112 3.277 5.484 1.00 0.00 C ATOM 0 H VAL A 10 0.653 3.015 2.616 1.00 0.00 H new ATOM 0 HA VAL A 10 1.441 1.108 4.728 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.049 2.621 3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.158 1.820 5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.744 0.459 4.792 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.745 0.801 6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.707 3.851 5.918 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.705 2.829 6.282 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.743 3.938 4.890 1.00 0.00 H new ATOM 185 N HIS A 11 -0.703 0.140 2.420 1.00 0.00 N ATOM 186 CA HIS A 11 -1.245 -1.101 1.796 1.00 0.00 C ATOM 187 C HIS A 11 -0.105 -2.057 1.436 1.00 0.00 C ATOM 188 O HIS A 11 -0.145 -3.230 1.750 1.00 0.00 O ATOM 189 CB HIS A 11 -1.966 -0.626 0.536 1.00 0.00 C ATOM 190 CG HIS A 11 -3.441 -0.527 0.810 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.387 -1.121 -0.010 1.00 0.00 N ATOM 192 CD2 HIS A 11 -4.149 0.091 1.812 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.600 -0.850 0.506 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.512 -0.115 1.618 1.00 0.00 N ATOM 0 H HIS A 11 -1.068 1.012 2.038 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.911 -1.644 2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.577 0.344 0.225 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.783 -1.320 -0.284 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.714 0.651 2.626 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.531 -1.186 0.074 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.279 0.223 2.200 1.00 0.00 H new ATOM 202 N VAL A 12 0.912 -1.568 0.780 1.00 0.00 N ATOM 203 CA VAL A 12 2.049 -2.456 0.402 1.00 0.00 C ATOM 204 C VAL A 12 2.670 -3.087 1.652 1.00 0.00 C ATOM 205 O VAL A 12 2.989 -4.259 1.675 1.00 0.00 O ATOM 206 CB VAL A 12 3.061 -1.543 -0.292 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.443 -0.391 0.640 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.314 -2.349 -0.635 1.00 0.00 C ATOM 0 H VAL A 12 1.005 -0.595 0.490 1.00 0.00 H new ATOM 0 HA VAL A 12 1.730 -3.274 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 12 2.618 -1.140 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.164 0.257 0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.552 0.184 0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.885 -0.792 1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.038 -1.702 -1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.751 -2.750 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.047 -3.171 -1.300 1.00 0.00 H new ATOM 218 N ALA A 13 2.851 -2.315 2.686 1.00 0.00 N ATOM 219 CA ALA A 13 3.460 -2.863 3.933 1.00 0.00 C ATOM 220 C ALA A 13 2.418 -3.627 4.755 1.00 0.00 C ATOM 221 O ALA A 13 2.751 -4.506 5.527 1.00 0.00 O ATOM 222 CB ALA A 13 3.955 -1.637 4.701 1.00 0.00 C ATOM 0 H ALA A 13 2.604 -1.326 2.723 1.00 0.00 H new ATOM 0 HA ALA A 13 4.264 -3.567 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.418 -1.955 5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.687 -1.101 4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.113 -0.980 4.919 1.00 0.00 H new ATOM 228 N LYS A 14 1.163 -3.302 4.605 1.00 0.00 N ATOM 229 CA LYS A 14 0.114 -4.017 5.391 1.00 0.00 C ATOM 230 C LYS A 14 -0.209 -5.370 4.737 1.00 0.00 C ATOM 231 O LYS A 14 -0.349 -6.373 5.407 1.00 0.00 O ATOM 232 CB LYS A 14 -1.097 -3.058 5.391 1.00 0.00 C ATOM 233 CG LYS A 14 -2.328 -3.706 4.739 1.00 0.00 C ATOM 234 CD LYS A 14 -2.824 -4.860 5.613 1.00 0.00 C ATOM 235 CE LYS A 14 -4.052 -4.409 6.407 1.00 0.00 C ATOM 236 NZ LYS A 14 -4.559 -5.646 7.064 1.00 0.00 N ATOM 0 H LYS A 14 0.818 -2.577 3.976 1.00 0.00 H new ATOM 0 HA LYS A 14 0.426 -4.252 6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.335 -2.771 6.415 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.839 -2.144 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.118 -2.966 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.075 -4.073 3.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.076 -5.719 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.035 -5.180 6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.789 -3.650 7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.806 -3.971 5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.402 -5.419 7.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.807 -6.348 6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.822 -6.036 7.685 1.00 0.00 H new ATOM 250 N THR A 15 -0.329 -5.403 3.438 1.00 0.00 N ATOM 251 CA THR A 15 -0.644 -6.689 2.755 1.00 0.00 C ATOM 252 C THR A 15 0.564 -7.621 2.791 1.00 0.00 C ATOM 253 O THR A 15 0.485 -8.730 3.275 1.00 0.00 O ATOM 254 CB THR A 15 -0.952 -6.308 1.320 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.570 -5.030 1.289 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.882 -7.351 0.700 1.00 0.00 C ATOM 0 H THR A 15 -0.223 -4.597 2.822 1.00 0.00 H new ATOM 0 HA THR A 15 -1.472 -7.210 3.236 1.00 0.00 H new ATOM 0 HB THR A 15 -0.025 -6.271 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.906 -4.351 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.102 -7.075 -0.331 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.398 -8.327 0.719 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.810 -7.395 1.270 1.00 0.00 H new ATOM 264 N ILE A 16 1.688 -7.185 2.285 1.00 0.00 N ATOM 265 CA ILE A 16 2.891 -8.061 2.312 1.00 0.00 C ATOM 266 C ILE A 16 3.007 -8.676 3.703 1.00 0.00 C ATOM 267 O ILE A 16 3.236 -9.857 3.858 1.00 0.00 O ATOM 268 CB ILE A 16 4.074 -7.134 2.010 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.215 -6.963 0.495 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.367 -7.736 2.570 1.00 0.00 C ATOM 271 CD1 ILE A 16 2.847 -6.667 -0.123 1.00 0.00 C ATOM 0 H ILE A 16 1.822 -6.268 1.858 1.00 0.00 H new ATOM 0 HA ILE A 16 2.850 -8.878 1.592 1.00 0.00 H new ATOM 0 HB ILE A 16 3.894 -6.166 2.477 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.907 -6.150 0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.635 -7.868 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.203 -7.071 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.274 -7.858 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.546 -8.707 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.953 -6.546 -1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.168 -7.494 0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.444 -5.750 0.307 1.00 0.00 H new ATOM 283 N HIS A 17 2.820 -7.880 4.718 1.00 0.00 N ATOM 284 CA HIS A 17 2.889 -8.419 6.100 1.00 0.00 C ATOM 285 C HIS A 17 1.676 -9.314 6.345 1.00 0.00 C ATOM 286 O HIS A 17 1.720 -10.229 7.143 1.00 0.00 O ATOM 287 CB HIS A 17 2.852 -7.194 7.014 1.00 0.00 C ATOM 288 CG HIS A 17 4.238 -6.626 7.144 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.470 -5.266 7.269 1.00 0.00 N ATOM 290 CD2 HIS A 17 5.475 -7.221 7.169 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.800 -5.088 7.364 1.00 0.00 C ATOM 292 NE2 HIS A 17 6.460 -6.247 7.309 1.00 0.00 N ATOM 0 H HIS A 17 2.623 -6.882 4.649 1.00 0.00 H new ATOM 0 HA HIS A 17 3.783 -9.017 6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.176 -6.443 6.606 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.467 -7.470 7.995 1.00 0.00 H new ATOM 0 HD1 HIS A 17 3.761 -4.533 7.286 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.656 -8.283 7.092 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.276 -4.125 7.472 1.00 0.00 H new ATOM 300 N ARG A 18 0.596 -9.073 5.647 1.00 0.00 N ATOM 301 CA ARG A 18 -0.604 -9.932 5.831 1.00 0.00 C ATOM 302 C ARG A 18 -0.416 -11.221 5.032 1.00 0.00 C ATOM 303 O ARG A 18 -0.727 -12.302 5.491 1.00 0.00 O ATOM 304 CB ARG A 18 -1.775 -9.116 5.285 1.00 0.00 C ATOM 305 CG ARG A 18 -3.070 -9.559 5.971 1.00 0.00 C ATOM 306 CD ARG A 18 -4.062 -10.059 4.919 1.00 0.00 C ATOM 307 NE ARG A 18 -4.997 -10.944 5.665 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.777 -10.444 6.584 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.887 -9.150 6.715 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.449 -11.237 7.373 1.00 0.00 N ATOM 0 H ARG A 18 0.496 -8.323 4.963 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.774 -10.210 6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.604 -8.054 5.459 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.857 -9.254 4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.860 -10.349 6.692 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.502 -8.727 6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.592 -9.230 4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.553 -10.603 4.123 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.028 -11.942 5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.363 -8.529 6.099 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.497 -8.760 7.434 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.365 -12.248 7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.058 -10.845 8.091 1.00 0.00 H new ATOM 324 N LEU A 19 0.113 -11.112 3.845 1.00 0.00 N ATOM 325 CA LEU A 19 0.347 -12.327 3.021 1.00 0.00 C ATOM 326 C LEU A 19 1.551 -13.083 3.580 1.00 0.00 C ATOM 327 O LEU A 19 1.582 -14.297 3.601 1.00 0.00 O ATOM 328 CB LEU A 19 0.636 -11.809 1.611 1.00 0.00 C ATOM 329 CG LEU A 19 0.602 -12.976 0.624 1.00 0.00 C ATOM 330 CD1 LEU A 19 1.798 -13.894 0.878 1.00 0.00 C ATOM 331 CD2 LEU A 19 -0.695 -13.767 0.815 1.00 0.00 C ATOM 0 H LEU A 19 0.393 -10.232 3.411 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.501 -13.011 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.102 -11.058 1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.611 -11.323 1.583 1.00 0.00 H new ATOM 0 HG LEU A 19 0.648 -12.591 -0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.774 -14.726 0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.723 -13.332 0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.751 -14.279 1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.720 -14.599 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.740 -14.151 1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.549 -13.114 0.635 1.00 0.00 H new ATOM 343 N VAL A 20 2.537 -12.368 4.048 1.00 0.00 N ATOM 344 CA VAL A 20 3.735 -13.043 4.623 1.00 0.00 C ATOM 345 C VAL A 20 3.355 -13.738 5.935 1.00 0.00 C ATOM 346 O VAL A 20 3.949 -14.725 6.320 1.00 0.00 O ATOM 347 CB VAL A 20 4.747 -11.922 4.874 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.799 -12.391 5.885 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.439 -11.558 3.558 1.00 0.00 C ATOM 0 H VAL A 20 2.565 -11.348 4.057 1.00 0.00 H new ATOM 0 HA VAL A 20 4.143 -13.807 3.961 1.00 0.00 H new ATOM 0 HB VAL A 20 4.227 -11.050 5.271 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.517 -11.590 6.061 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.310 -12.653 6.824 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.319 -13.264 5.491 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.160 -10.760 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.956 -12.433 3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.695 -11.221 2.836 1.00 0.00 H new ATOM 359 N THR A 21 2.369 -13.226 6.622 1.00 0.00 N ATOM 360 CA THR A 21 1.951 -13.858 7.908 1.00 0.00 C ATOM 361 C THR A 21 1.068 -15.077 7.635 1.00 0.00 C ATOM 362 O THR A 21 0.981 -15.985 8.439 1.00 0.00 O ATOM 363 CB THR A 21 1.160 -12.774 8.641 1.00 0.00 C ATOM 364 OG1 THR A 21 2.022 -11.688 8.953 1.00 0.00 O ATOM 365 CG2 THR A 21 0.575 -13.351 9.931 1.00 0.00 C ATOM 0 H THR A 21 1.836 -12.400 6.350 1.00 0.00 H new ATOM 0 HA THR A 21 2.801 -14.208 8.493 1.00 0.00 H new ATOM 0 HB THR A 21 0.349 -12.422 8.003 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.117 -11.110 8.167 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.011 -12.578 10.453 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.087 -14.183 9.690 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.383 -13.705 10.571 1.00 0.00 H new ATOM 373 N GLY A 22 0.411 -15.107 6.507 1.00 0.00 N ATOM 374 CA GLY A 22 -0.465 -16.270 6.185 1.00 0.00 C ATOM 375 C GLY A 22 -1.837 -16.074 6.834 1.00 0.00 C ATOM 376 O GLY A 22 -2.783 -15.821 6.107 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.917 -16.181 8.047 1.00 0.00 O ATOM 0 H GLY A 22 0.443 -14.377 5.795 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.573 -16.369 5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.009 -17.192 6.545 1.00 0.00 H new TER 381 GLY A 22