USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -169:sc= -7.61! (180deg=-7.85!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -3.37 F(o=-4.8!,f=-3.4) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -125:sc= -3.51! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.330 2.272 9.142 1.00 0.00 N ATOM 2 CA ARG A 1 -13.199 1.667 9.823 1.00 0.00 C ATOM 3 C ARG A 1 -13.315 0.141 9.791 1.00 0.00 C ATOM 4 O ARG A 1 -12.557 -0.557 10.464 1.00 0.00 O ATOM 5 CB ARG A 1 -13.114 2.135 11.276 1.00 0.00 C ATOM 6 CG ARG A 1 -12.314 3.434 11.389 1.00 0.00 C ATOM 7 CD ARG A 1 -12.160 3.857 12.852 1.00 0.00 C ATOM 8 NE ARG A 1 -11.736 5.272 12.927 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.287 5.866 14.041 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.195 5.166 15.181 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.925 7.156 14.015 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.151 3.287 9.006 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.462 1.817 8.216 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.188 2.146 9.715 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.294 1.978 9.301 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.118 2.287 11.672 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.645 1.361 11.884 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.330 3.300 10.940 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.815 4.224 10.829 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.105 3.723 13.379 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.426 3.222 13.348 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.789 5.832 12.076 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.467 4.183 15.199 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.853 5.617 16.030 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.991 7.687 13.147 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.583 7.607 14.864 1.00 0.00 H new ATOM 22 N GLY A 2 -14.269 -0.331 9.003 1.00 0.00 N ATOM 23 CA GLY A 2 -14.493 -1.762 8.875 1.00 0.00 C ATOM 24 C GLY A 2 -15.443 -2.066 7.714 1.00 0.00 C ATOM 25 O GLY A 2 -16.549 -2.560 7.925 1.00 0.00 O ATOM 0 H GLY A 2 -14.896 0.251 8.447 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -13.542 -2.270 8.714 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.910 -2.153 9.803 1.00 0.00 H new ATOM 29 N LEU A 3 -14.973 -1.757 6.513 1.00 0.00 N ATOM 30 CA LEU A 3 -15.767 -1.994 5.318 1.00 0.00 C ATOM 31 C LEU A 3 -14.839 -2.377 4.163 1.00 0.00 C ATOM 32 O LEU A 3 -13.650 -2.619 4.370 1.00 0.00 O ATOM 33 CB LEU A 3 -16.654 -0.782 5.018 1.00 0.00 C ATOM 34 CG LEU A 3 -18.092 -0.862 5.531 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.271 -0.022 6.797 1.00 0.00 C ATOM 36 CD2 LEU A 3 -19.086 -0.467 4.436 1.00 0.00 C ATOM 0 H LEU A 3 -14.055 -1.346 6.342 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.448 -2.831 5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.184 0.103 5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.682 -0.635 3.938 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.302 -1.897 5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.303 -0.097 7.140 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.602 -0.390 7.575 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.036 1.020 6.579 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.102 -0.532 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.886 0.555 4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.979 -1.142 3.587 1.00 0.00 H new ATOM 47 N ARG A 4 -15.417 -2.421 2.972 1.00 0.00 N ATOM 48 CA ARG A 4 -14.657 -2.773 1.784 1.00 0.00 C ATOM 49 C ARG A 4 -13.942 -1.540 1.229 1.00 0.00 C ATOM 50 O ARG A 4 -14.023 -1.257 0.034 1.00 0.00 O ATOM 51 CB ARG A 4 -15.566 -3.358 0.702 1.00 0.00 C ATOM 52 CG ARG A 4 -15.729 -4.868 0.880 1.00 0.00 C ATOM 53 CD ARG A 4 -17.142 -5.216 1.354 1.00 0.00 C ATOM 54 NE ARG A 4 -17.503 -6.581 0.912 1.00 0.00 N ATOM 55 CZ ARG A 4 -18.736 -7.097 1.001 1.00 0.00 C ATOM 56 NH1 ARG A 4 -19.733 -6.367 1.515 1.00 0.00 N ATOM 57 NH2 ARG A 4 -18.970 -8.347 0.574 1.00 0.00 N ATOM 0 H ARG A 4 -16.402 -2.219 2.804 1.00 0.00 H new ATOM 0 HA ARG A 4 -13.922 -3.526 2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -16.543 -2.876 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.148 -3.147 -0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -15.524 -5.373 -0.064 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -14.999 -5.233 1.602 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -17.196 -5.151 2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -17.856 -4.495 0.955 1.00 0.00 H new ATOM 0 HE ARG A 4 -16.767 -7.165 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.554 -5.417 1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.671 -6.761 1.582 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -18.210 -8.903 0.182 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -19.908 -8.742 0.641 1.00 0.00 H new ATOM 68 N ARG A 5 -13.258 -0.839 2.121 1.00 0.00 N ATOM 69 CA ARG A 5 -12.530 0.358 1.734 1.00 0.00 C ATOM 70 C ARG A 5 -11.924 1.032 2.967 1.00 0.00 C ATOM 71 O ARG A 5 -10.852 1.631 2.888 1.00 0.00 O ATOM 72 CB ARG A 5 -13.443 1.352 1.014 1.00 0.00 C ATOM 73 CG ARG A 5 -12.846 1.772 -0.329 1.00 0.00 C ATOM 74 CD ARG A 5 -13.795 2.706 -1.083 1.00 0.00 C ATOM 75 NE ARG A 5 -14.933 1.934 -1.631 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.905 2.462 -2.387 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.882 3.767 -2.691 1.00 0.00 N ATOM 78 NH2 ARG A 5 -16.898 1.686 -2.839 1.00 0.00 N ATOM 0 H ARG A 5 -13.192 -1.077 3.111 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.735 0.056 1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.423 0.902 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.594 2.232 1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.891 2.272 -0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.644 0.888 -0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.161 3.484 -0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.261 3.206 -1.891 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.980 0.937 -1.420 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.125 4.358 -2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.622 4.170 -3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.915 0.693 -2.608 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.638 2.088 -3.415 1.00 0.00 H new ATOM 89 N LEU A 6 -12.637 0.913 4.078 1.00 0.00 N ATOM 90 CA LEU A 6 -12.182 1.503 5.325 1.00 0.00 C ATOM 91 C LEU A 6 -11.060 0.646 5.911 1.00 0.00 C ATOM 92 O LEU A 6 -9.990 1.156 6.235 1.00 0.00 O ATOM 93 CB LEU A 6 -13.361 1.711 6.279 1.00 0.00 C ATOM 94 CG LEU A 6 -14.424 2.713 5.826 1.00 0.00 C ATOM 95 CD1 LEU A 6 -15.791 2.369 6.420 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.001 4.147 6.152 1.00 0.00 C ATOM 0 H LEU A 6 -13.526 0.417 4.140 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.765 2.494 5.148 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.845 0.748 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.969 2.038 7.242 1.00 0.00 H new ATOM 0 HG LEU A 6 -14.518 2.644 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -16.528 3.097 6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.089 1.373 6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -15.731 2.392 7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.775 4.839 5.819 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -13.861 4.249 7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.066 4.376 5.641 1.00 0.00 H new ATOM 107 N GLY A 7 -11.343 -0.643 6.031 1.00 0.00 N ATOM 108 CA GLY A 7 -10.369 -1.576 6.571 1.00 0.00 C ATOM 109 C GLY A 7 -8.950 -1.198 6.143 1.00 0.00 C ATOM 110 O GLY A 7 -8.292 -0.395 6.803 1.00 0.00 O ATOM 0 H GLY A 7 -12.233 -1.063 5.763 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.434 -1.585 7.659 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.599 -2.585 6.229 1.00 0.00 H new ATOM 114 N ARG A 8 -8.521 -1.795 5.042 1.00 0.00 N ATOM 115 CA ARG A 8 -7.193 -1.532 4.517 1.00 0.00 C ATOM 116 C ARG A 8 -7.240 -1.390 2.994 1.00 0.00 C ATOM 117 O ARG A 8 -6.758 -2.259 2.270 1.00 0.00 O ATOM 118 CB ARG A 8 -6.221 -2.656 4.886 1.00 0.00 C ATOM 119 CG ARG A 8 -6.547 -3.231 6.266 1.00 0.00 C ATOM 120 CD ARG A 8 -6.259 -2.210 7.368 1.00 0.00 C ATOM 121 NE ARG A 8 -7.319 -2.264 8.398 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.437 -3.245 9.305 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.560 -4.259 9.313 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.430 -3.211 10.204 1.00 0.00 N ATOM 0 H ARG A 8 -9.070 -2.461 4.498 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.842 -0.601 4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.272 -3.446 4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.200 -2.276 4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.596 -3.525 6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.958 -4.132 6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.289 -2.416 7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.205 -1.208 6.942 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.003 -1.508 8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.803 -4.284 8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.649 -5.005 10.003 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.097 -2.439 10.199 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.519 -3.957 10.894 1.00 0.00 H new ATOM 135 N LYS A 9 -7.828 -0.287 2.553 1.00 0.00 N ATOM 136 CA LYS A 9 -7.946 -0.019 1.130 1.00 0.00 C ATOM 137 C LYS A 9 -7.264 1.312 0.808 1.00 0.00 C ATOM 138 O LYS A 9 -6.449 1.388 -0.109 1.00 0.00 O ATOM 139 CB LYS A 9 -9.412 -0.082 0.692 1.00 0.00 C ATOM 140 CG LYS A 9 -9.527 -0.099 -0.832 1.00 0.00 C ATOM 141 CD LYS A 9 -10.077 -1.439 -1.326 1.00 0.00 C ATOM 142 CE LYS A 9 -10.999 -1.245 -2.530 1.00 0.00 C ATOM 143 NZ LYS A 9 -11.861 -2.432 -2.720 1.00 0.00 N ATOM 0 H LYS A 9 -8.228 0.431 3.157 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.432 -0.788 0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.881 -0.975 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.952 0.776 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.181 0.709 -1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.548 0.082 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.251 -2.096 -1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.623 -1.930 -0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.617 -0.359 -2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.404 -1.073 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.481 -2.283 -3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.267 -3.270 -2.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.442 -2.578 -1.870 1.00 0.00 H new ATOM 153 N ILE A 10 -7.623 2.327 1.581 1.00 0.00 N ATOM 154 CA ILE A 10 -7.056 3.651 1.388 1.00 0.00 C ATOM 155 C ILE A 10 -5.530 3.553 1.395 1.00 0.00 C ATOM 156 O ILE A 10 -4.873 3.965 0.440 1.00 0.00 O ATOM 157 CB ILE A 10 -7.615 4.628 2.423 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.146 4.618 2.418 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.051 6.034 2.210 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.702 5.253 3.694 1.00 0.00 C ATOM 0 H ILE A 10 -8.299 2.259 2.342 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.345 4.052 0.417 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.295 4.298 3.411 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.514 5.161 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.506 3.593 2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.465 6.709 2.959 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.965 6.009 2.304 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.321 6.387 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.791 5.233 3.665 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.352 4.693 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.360 6.285 3.766 1.00 0.00 H new ATOM 171 N ALA A 11 -5.009 3.004 2.483 1.00 0.00 N ATOM 172 CA ALA A 11 -3.571 2.848 2.628 1.00 0.00 C ATOM 173 C ALA A 11 -3.138 1.539 1.966 1.00 0.00 C ATOM 174 O ALA A 11 -3.452 1.293 0.802 1.00 0.00 O ATOM 175 CB ALA A 11 -3.198 2.903 4.110 1.00 0.00 C ATOM 0 H ALA A 11 -5.557 2.662 3.272 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.043 3.661 2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.120 2.786 4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.502 3.863 4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.706 2.099 4.643 1.00 0.00 H new ATOM 181 N HIS A 12 -2.420 0.733 2.736 1.00 0.00 N ATOM 182 CA HIS A 12 -1.939 -0.546 2.239 1.00 0.00 C ATOM 183 C HIS A 12 -1.315 -0.354 0.856 1.00 0.00 C ATOM 184 O HIS A 12 -2.018 -0.080 -0.115 1.00 0.00 O ATOM 185 CB HIS A 12 -3.060 -1.587 2.244 1.00 0.00 C ATOM 186 CG HIS A 12 -2.956 -2.594 3.365 1.00 0.00 C ATOM 187 ND1 HIS A 12 -3.743 -3.665 3.677 1.00 0.00 N flip ATOM 188 CD2 HIS A 12 -1.950 -2.559 4.314 1.00 0.00 C flip ATOM 189 CE1 HIS A 12 -3.242 -4.251 4.759 1.00 0.00 C flip ATOM 190 NE2 HIS A 12 -2.132 -3.565 5.155 1.00 0.00 N flip ATOM 0 H HIS A 12 -2.160 0.941 3.700 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.163 -0.930 2.901 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.019 -1.074 2.318 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.055 -2.117 1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.151 -1.834 4.361 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.647 -5.126 5.245 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.545 -3.788 5.959 1.00 0.00 H new ATOM 197 N GLY A 13 0.001 -0.509 0.809 1.00 0.00 N ATOM 198 CA GLY A 13 0.728 -0.359 -0.440 1.00 0.00 C ATOM 199 C GLY A 13 1.362 1.030 -0.540 1.00 0.00 C ATOM 200 O GLY A 13 2.076 1.324 -1.497 1.00 0.00 O ATOM 0 H GLY A 13 0.582 -0.737 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.503 -1.122 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.051 -0.516 -1.280 1.00 0.00 H new ATOM 204 N VAL A 14 1.077 1.850 0.462 1.00 0.00 N ATOM 205 CA VAL A 14 1.613 3.201 0.501 1.00 0.00 C ATOM 206 C VAL A 14 2.127 3.503 1.910 1.00 0.00 C ATOM 207 O VAL A 14 3.200 4.081 2.070 1.00 0.00 O ATOM 208 CB VAL A 14 0.551 4.195 0.024 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.265 4.731 1.204 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.188 5.340 -0.767 1.00 0.00 C ATOM 0 H VAL A 14 0.482 1.605 1.253 1.00 0.00 H new ATOM 0 HA VAL A 14 2.460 3.297 -0.178 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.130 3.666 -0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.013 5.435 0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.762 3.903 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.399 5.237 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.412 6.032 -1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.901 5.868 -0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.705 4.937 -1.638 1.00 0.00 H new ATOM 220 N LYS A 15 1.336 3.099 2.892 1.00 0.00 N ATOM 221 CA LYS A 15 1.698 3.320 4.281 1.00 0.00 C ATOM 222 C LYS A 15 2.871 2.408 4.649 1.00 0.00 C ATOM 223 O LYS A 15 3.729 2.786 5.446 1.00 0.00 O ATOM 224 CB LYS A 15 0.477 3.147 5.188 1.00 0.00 C ATOM 225 CG LYS A 15 -0.178 4.496 5.487 1.00 0.00 C ATOM 226 CD LYS A 15 -1.032 4.421 6.755 1.00 0.00 C ATOM 227 CE LYS A 15 -0.158 4.474 8.008 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.424 3.304 8.877 1.00 0.00 N ATOM 0 H LYS A 15 0.446 2.620 2.754 1.00 0.00 H new ATOM 0 HA LYS A 15 2.033 4.347 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.245 2.486 4.709 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.777 2.669 6.121 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.591 5.259 5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.799 4.798 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.743 5.247 6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.614 3.499 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.894 4.492 7.724 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.355 5.395 8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.178 3.356 9.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.424 3.304 9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.213 2.429 8.356 1.00 0.00 H new ATOM 238 N LYS A 16 2.868 1.225 4.054 1.00 0.00 N ATOM 239 CA LYS A 16 3.922 0.257 4.309 1.00 0.00 C ATOM 240 C LYS A 16 4.832 0.164 3.081 1.00 0.00 C ATOM 241 O LYS A 16 6.039 -0.033 3.213 1.00 0.00 O ATOM 242 CB LYS A 16 3.323 -1.086 4.734 1.00 0.00 C ATOM 243 CG LYS A 16 1.810 -1.107 4.510 1.00 0.00 C ATOM 244 CD LYS A 16 1.103 -0.129 5.450 1.00 0.00 C ATOM 245 CE LYS A 16 0.188 -0.873 6.427 1.00 0.00 C ATOM 246 NZ LYS A 16 -1.090 -0.145 6.595 1.00 0.00 N ATOM 0 H LYS A 16 2.153 0.914 3.396 1.00 0.00 H new ATOM 0 HA LYS A 16 4.544 0.581 5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.789 -1.892 4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.541 -1.269 5.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.588 -0.847 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.428 -2.115 4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.843 0.447 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.518 0.582 4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.006 -1.880 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.684 -0.977 7.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.699 -0.662 7.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.901 0.807 6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.569 -0.068 5.675 1.00 0.00 H new ATOM 256 N TYR A 17 4.218 0.311 1.917 1.00 0.00 N ATOM 257 CA TYR A 17 4.957 0.245 0.668 1.00 0.00 C ATOM 258 C TYR A 17 5.551 1.609 0.311 1.00 0.00 C ATOM 259 O TYR A 17 6.712 1.702 -0.086 1.00 0.00 O ATOM 260 CB TYR A 17 3.940 -0.151 -0.404 1.00 0.00 C ATOM 261 CG TYR A 17 3.796 -1.661 -0.597 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.431 -2.460 0.467 1.00 0.00 C ATOM 263 CD2 TYR A 17 4.029 -2.224 -1.834 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.295 -3.882 0.286 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.891 -3.645 -2.016 1.00 0.00 C ATOM 266 CZ TYR A 17 3.532 -4.405 -0.947 1.00 0.00 C ATOM 267 OH TYR A 17 3.403 -5.748 -1.117 1.00 0.00 O ATOM 0 H TYR A 17 3.217 0.476 1.812 1.00 0.00 H new ATOM 0 HA TYR A 17 5.780 -0.466 0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.968 0.265 -0.140 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.233 0.300 -1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.247 -2.019 1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.315 -1.598 -2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.011 -4.519 1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.069 -4.098 -2.980 1.00 0.00 H new ATOM 0 HH TYR A 17 3.601 -5.980 -2.048 1.00 0.00 H new ATOM 276 N GLY A 18 4.726 2.637 0.464 1.00 0.00 N ATOM 277 CA GLY A 18 5.158 3.991 0.164 1.00 0.00 C ATOM 278 C GLY A 18 6.541 4.272 0.753 1.00 0.00 C ATOM 279 O GLY A 18 7.371 4.919 0.118 1.00 0.00 O ATOM 0 H GLY A 18 3.763 2.558 0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.183 4.137 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.437 4.703 0.565 1.00 0.00 H new ATOM 283 N PRO A 19 6.753 3.757 1.994 1.00 0.00 N ATOM 284 CA PRO A 19 8.021 3.945 2.676 1.00 0.00 C ATOM 285 C PRO A 19 9.103 3.042 2.079 1.00 0.00 C ATOM 286 O PRO A 19 10.051 3.529 1.461 1.00 0.00 O ATOM 287 CB PRO A 19 7.731 3.638 4.137 1.00 0.00 C ATOM 288 CG PRO A 19 6.435 2.844 4.147 1.00 0.00 C ATOM 289 CD PRO A 19 5.792 2.983 2.777 1.00 0.00 C ATOM 0 HA PRO A 19 8.413 4.956 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.543 3.065 4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.631 4.556 4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.631 1.796 4.372 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.765 3.216 4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.607 2.008 2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.831 3.493 2.840 1.00 0.00 H new ATOM 294 N THR A 20 8.928 1.746 2.286 1.00 0.00 N ATOM 295 CA THR A 20 9.879 0.772 1.777 1.00 0.00 C ATOM 296 C THR A 20 10.669 1.361 0.606 1.00 0.00 C ATOM 297 O THR A 20 11.893 1.469 0.671 1.00 0.00 O ATOM 298 CB THR A 20 9.106 -0.496 1.411 1.00 0.00 C ATOM 299 OG1 THR A 20 7.905 -0.402 2.172 1.00 0.00 O ATOM 300 CG2 THR A 20 9.782 -1.765 1.934 1.00 0.00 C ATOM 0 H THR A 20 8.142 1.347 2.799 1.00 0.00 H new ATOM 0 HA THR A 20 10.621 0.511 2.531 1.00 0.00 H new ATOM 0 HB THR A 20 9.005 -0.560 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.798 -1.211 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.193 -2.636 1.647 1.00 0.00 H new ATOM 0 HG22 THR A 20 10.782 -1.847 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.854 -1.718 3.021 1.00 0.00 H new ATOM 308 N VAL A 21 9.936 1.725 -0.437 1.00 0.00 N ATOM 309 CA VAL A 21 10.556 2.301 -1.621 1.00 0.00 C ATOM 310 C VAL A 21 11.827 3.048 -1.215 1.00 0.00 C ATOM 311 O VAL A 21 11.770 4.214 -0.830 1.00 0.00 O ATOM 312 CB VAL A 21 9.550 3.187 -2.357 1.00 0.00 C ATOM 313 CG1 VAL A 21 8.202 3.206 -1.632 1.00 0.00 C ATOM 314 CG2 VAL A 21 10.097 4.605 -2.535 1.00 0.00 C ATOM 0 H VAL A 21 8.921 1.633 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 21 10.851 1.517 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 21 9.391 2.762 -3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.505 3.843 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.803 2.193 -1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.337 3.595 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.363 5.215 -3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.299 5.043 -1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.020 4.569 -3.114 1.00 0.00 H new ATOM 324 N LEU A 22 12.946 2.345 -1.316 1.00 0.00 N ATOM 325 CA LEU A 22 14.230 2.927 -0.964 1.00 0.00 C ATOM 326 C LEU A 22 15.284 2.469 -1.972 1.00 0.00 C ATOM 327 O LEU A 22 15.475 1.272 -2.178 1.00 0.00 O ATOM 328 CB LEU A 22 14.585 2.602 0.488 1.00 0.00 C ATOM 329 CG LEU A 22 13.943 3.496 1.552 1.00 0.00 C ATOM 330 CD1 LEU A 22 13.476 2.671 2.752 1.00 0.00 C ATOM 331 CD2 LEU A 22 14.891 4.624 1.967 1.00 0.00 C ATOM 0 H LEU A 22 12.990 1.378 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 22 14.185 4.015 -1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.299 1.569 0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 22 15.668 2.660 0.598 1.00 0.00 H new ATOM 0 HG LEU A 22 13.059 3.962 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 22 13.024 3.330 3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.741 1.936 2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.330 2.158 3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.410 5.244 2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.807 4.198 2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.132 5.235 1.097 1.00 0.00 H new ATOM 342 N ARG A 23 15.945 3.448 -2.574 1.00 0.00 N ATOM 343 CA ARG A 23 16.976 3.160 -3.558 1.00 0.00 C ATOM 344 C ARG A 23 16.461 2.158 -4.591 1.00 0.00 C ATOM 345 O ARG A 23 17.241 1.599 -5.361 1.00 0.00 O ATOM 346 CB ARG A 23 18.230 2.596 -2.889 1.00 0.00 C ATOM 347 CG ARG A 23 19.125 3.719 -2.362 1.00 0.00 C ATOM 348 CD ARG A 23 20.115 4.180 -3.434 1.00 0.00 C ATOM 349 NE ARG A 23 21.181 3.170 -3.609 1.00 0.00 N ATOM 350 CZ ARG A 23 22.359 3.414 -4.197 1.00 0.00 C ATOM 351 NH1 ARG A 23 22.631 4.638 -4.671 1.00 0.00 N ATOM 352 NH2 ARG A 23 23.268 2.435 -4.312 1.00 0.00 N ATOM 0 H ARG A 23 15.787 4.440 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 23 17.232 4.096 -4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 23 17.944 1.939 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.786 1.989 -3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.510 4.561 -2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.670 3.373 -1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.594 4.337 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.553 5.137 -3.149 1.00 0.00 H new ATOM 0 HE ARG A 23 21.008 2.228 -3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.941 5.384 -4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 23 23.528 4.824 -5.119 1.00 0.00 H new ATOM 0 HH21 ARG A 23 23.062 1.503 -3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 23 24.165 2.622 -4.760 1.00 0.00 H new ATOM 363 N ILE A 24 15.152 1.958 -4.574 1.00 0.00 N ATOM 364 CA ILE A 24 14.523 1.033 -5.500 1.00 0.00 C ATOM 365 C ILE A 24 13.477 1.779 -6.331 1.00 0.00 C ATOM 366 O ILE A 24 13.519 1.753 -7.559 1.00 0.00 O ATOM 367 CB ILE A 24 13.963 -0.178 -4.751 1.00 0.00 C ATOM 368 CG1 ILE A 24 13.290 0.251 -3.445 1.00 0.00 C ATOM 369 CG2 ILE A 24 15.051 -1.228 -4.517 1.00 0.00 C ATOM 370 CD1 ILE A 24 12.045 -0.595 -3.170 1.00 0.00 C ATOM 0 H ILE A 24 14.509 2.422 -3.932 1.00 0.00 H new ATOM 0 HA ILE A 24 15.260 0.635 -6.198 1.00 0.00 H new ATOM 0 HB ILE A 24 13.197 -0.642 -5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.993 0.150 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.014 1.304 -3.502 1.00 0.00 H new ATOM 0 HG21 ILE A 24 14.627 -2.078 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.446 -1.562 -5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.856 -0.792 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.584 -0.271 -2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.334 -0.473 -3.987 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.329 -1.644 -3.090 1.00 0.00 H new ATOM 381 N ILE A 25 12.561 2.429 -5.625 1.00 0.00 N ATOM 382 CA ILE A 25 11.507 3.182 -6.282 1.00 0.00 C ATOM 383 C ILE A 25 11.735 4.677 -6.055 1.00 0.00 C ATOM 384 O ILE A 25 11.478 5.490 -6.942 1.00 0.00 O ATOM 385 CB ILE A 25 10.133 2.692 -5.819 1.00 0.00 C ATOM 386 CG1 ILE A 25 10.252 1.387 -5.030 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.171 2.561 -7.001 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.892 0.700 -4.899 1.00 0.00 C ATOM 0 H ILE A 25 12.528 2.449 -4.606 1.00 0.00 H new ATOM 0 HA ILE A 25 11.534 3.016 -7.359 1.00 0.00 H new ATOM 0 HB ILE A 25 9.715 3.439 -5.144 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.954 0.719 -5.529 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.657 1.593 -4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.202 2.211 -6.645 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.052 3.532 -7.482 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.573 1.847 -7.720 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.005 -0.225 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.199 1.361 -4.378 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.502 0.474 -5.891 1.00 0.00 H new ATOM 399 N ARG A 26 12.217 4.995 -4.862 1.00 0.00 N ATOM 400 CA ARG A 26 12.484 6.379 -4.507 1.00 0.00 C ATOM 401 C ARG A 26 11.353 7.283 -5.004 1.00 0.00 C ATOM 402 O ARG A 26 11.521 8.495 -5.105 1.00 0.00 O ATOM 403 CB ARG A 26 13.808 6.855 -5.106 1.00 0.00 C ATOM 404 CG ARG A 26 14.635 5.674 -5.619 1.00 0.00 C ATOM 405 CD ARG A 26 16.119 5.866 -5.302 1.00 0.00 C ATOM 406 NE ARG A 26 16.600 7.141 -5.880 1.00 0.00 N ATOM 407 CZ ARG A 26 17.724 7.762 -5.496 1.00 0.00 C ATOM 408 NH1 ARG A 26 18.491 7.230 -4.536 1.00 0.00 N ATOM 409 NH2 ARG A 26 18.081 8.916 -6.077 1.00 0.00 N ATOM 0 H ARG A 26 12.429 4.318 -4.129 1.00 0.00 H new ATOM 0 HA ARG A 26 12.548 6.436 -3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.613 7.549 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 26 14.376 7.401 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 26 14.279 4.750 -5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 26 14.500 5.571 -6.696 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.272 5.866 -4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 26 16.696 5.034 -5.705 1.00 0.00 H new ATOM 0 HE ARG A 26 16.042 7.574 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.220 6.351 -4.096 1.00 0.00 H new ATOM 0 HH12 ARG A 26 19.346 7.704 -4.245 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.498 9.320 -6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.936 9.390 -5.786 1.00 0.00 H new ATOM 420 N ILE A 27 10.226 6.653 -5.303 1.00 0.00 N ATOM 421 CA ILE A 27 9.066 7.385 -5.787 1.00 0.00 C ATOM 422 C ILE A 27 7.893 7.166 -4.829 1.00 0.00 C ATOM 423 O ILE A 27 7.262 8.125 -4.385 1.00 0.00 O ATOM 424 CB ILE A 27 8.758 7.001 -7.235 1.00 0.00 C ATOM 425 CG1 ILE A 27 9.981 7.206 -8.129 1.00 0.00 C ATOM 426 CG2 ILE A 27 7.534 7.760 -7.755 1.00 0.00 C ATOM 427 CD1 ILE A 27 10.286 5.943 -8.939 1.00 0.00 C ATOM 0 H ILE A 27 10.091 5.645 -5.220 1.00 0.00 H new ATOM 0 HA ILE A 27 9.269 8.456 -5.801 1.00 0.00 H new ATOM 0 HB ILE A 27 8.514 5.939 -7.262 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.805 8.043 -8.805 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.844 7.467 -7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.337 7.469 -8.787 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.668 7.520 -7.138 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.725 8.832 -7.711 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.160 6.116 -9.567 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.485 5.114 -8.260 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.430 5.699 -9.568 1.00 0.00 H new ATOM 438 N ALA A 28 7.638 5.901 -4.538 1.00 0.00 N ATOM 439 CA ALA A 28 6.551 5.544 -3.640 1.00 0.00 C ATOM 440 C ALA A 28 5.217 5.933 -4.281 1.00 0.00 C ATOM 441 O ALA A 28 4.293 6.356 -3.589 1.00 0.00 O ATOM 442 CB ALA A 28 6.765 6.220 -2.286 1.00 0.00 C ATOM 0 H ALA A 28 8.164 5.109 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 28 6.533 4.468 -3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.950 5.953 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.712 5.889 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.786 7.302 -2.419 1.00 0.00 H new ATOM 448 N GLY A 29 5.161 5.775 -5.595 1.00 0.00 N ATOM 449 CA GLY A 29 3.956 6.105 -6.337 1.00 0.00 C ATOM 450 C GLY A 29 3.214 7.276 -5.687 1.00 0.00 C ATOM 451 O GLY A 29 3.080 8.342 -6.289 1.00 0.00 O ATOM 0 H GLY A 29 5.930 5.423 -6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.216 6.360 -7.364 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.302 5.234 -6.380 1.00 0.00 H new TER 455 GLY A 29