USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -0.067 (180deg=-0.405) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.535 9.761 -5.221 1.00 0.00 N ATOM 2 CA SER A 1 8.486 10.217 -6.599 1.00 0.00 C ATOM 3 C SER A 1 9.148 9.186 -7.516 1.00 0.00 C ATOM 4 O SER A 1 8.525 8.693 -8.455 1.00 0.00 O ATOM 5 CB SER A 1 9.165 11.579 -6.754 1.00 0.00 C ATOM 6 OG SER A 1 8.275 12.564 -7.270 1.00 0.00 O ATOM 0 H1 SER A 1 8.083 10.467 -4.605 1.00 0.00 H new ATOM 0 H2 SER A 1 8.031 8.855 -5.137 1.00 0.00 H new ATOM 0 H3 SER A 1 9.526 9.634 -4.933 1.00 0.00 H new ATOM 0 HA SER A 1 7.440 10.329 -6.884 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.546 11.906 -5.787 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.023 11.482 -7.419 1.00 0.00 H new ATOM 0 HG SER A 1 8.746 13.419 -7.352 1.00 0.00 H new ATOM 12 N LEU A 2 10.404 8.891 -7.210 1.00 0.00 N ATOM 13 CA LEU A 2 11.157 7.927 -7.995 1.00 0.00 C ATOM 14 C LEU A 2 12.517 7.691 -7.334 1.00 0.00 C ATOM 15 O LEU A 2 13.034 8.565 -6.638 1.00 0.00 O ATOM 16 CB LEU A 2 11.251 8.380 -9.453 1.00 0.00 C ATOM 17 CG LEU A 2 10.574 7.473 -10.482 1.00 0.00 C ATOM 18 CD1 LEU A 2 9.745 8.292 -11.473 1.00 0.00 C ATOM 19 CD2 LEU A 2 11.600 6.584 -11.189 1.00 0.00 C ATOM 0 H LEU A 2 10.918 9.302 -6.431 1.00 0.00 H new ATOM 0 HA LEU A 2 10.642 6.967 -8.017 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.814 9.375 -9.532 1.00 0.00 H new ATOM 0 HB3 LEU A 2 12.305 8.472 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 2 9.885 6.813 -9.955 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.274 7.623 -12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.975 8.844 -10.934 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.394 8.993 -11.998 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.092 5.949 -11.915 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.331 7.209 -11.702 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.108 5.960 -10.454 1.00 0.00 H new ATOM 31 N LYS A 3 13.060 6.507 -7.576 1.00 0.00 N ATOM 32 CA LYS A 3 14.351 6.146 -7.014 1.00 0.00 C ATOM 33 C LYS A 3 14.863 4.879 -7.700 1.00 0.00 C ATOM 34 O LYS A 3 15.890 4.908 -8.378 1.00 0.00 O ATOM 35 CB LYS A 3 14.256 6.026 -5.492 1.00 0.00 C ATOM 36 CG LYS A 3 14.802 7.281 -4.808 1.00 0.00 C ATOM 37 CD LYS A 3 16.155 7.003 -4.150 1.00 0.00 C ATOM 38 CE LYS A 3 16.087 7.227 -2.638 1.00 0.00 C ATOM 39 NZ LYS A 3 16.751 6.118 -1.919 1.00 0.00 N ATOM 0 H LYS A 3 12.630 5.785 -8.154 1.00 0.00 H new ATOM 0 HA LYS A 3 15.084 6.930 -7.204 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.217 5.871 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.815 5.152 -5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 3 14.907 8.082 -5.540 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.093 7.628 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 3 16.459 5.977 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.915 7.654 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.566 8.172 -2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.046 7.302 -2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.696 6.286 -0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.276 5.222 -2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.749 6.065 -2.208 1.00 0.00 H new ATOM 53 N GLY A 4 14.126 3.796 -7.502 1.00 0.00 N ATOM 54 CA GLY A 4 14.495 2.521 -8.093 1.00 0.00 C ATOM 55 C GLY A 4 14.437 1.398 -7.055 1.00 0.00 C ATOM 56 O GLY A 4 15.464 0.815 -6.709 1.00 0.00 O ATOM 0 H GLY A 4 13.275 3.775 -6.940 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.823 2.292 -8.920 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.501 2.586 -8.508 1.00 0.00 H new ATOM 60 N PHE A 5 13.228 1.129 -6.587 1.00 0.00 N ATOM 61 CA PHE A 5 13.024 0.087 -5.596 1.00 0.00 C ATOM 62 C PHE A 5 11.541 -0.271 -5.473 1.00 0.00 C ATOM 63 O PHE A 5 10.674 0.566 -5.721 1.00 0.00 O ATOM 64 CB PHE A 5 13.515 0.641 -4.256 1.00 0.00 C ATOM 65 CG PHE A 5 14.551 -0.243 -3.560 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.224 -1.508 -3.184 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.800 0.237 -3.315 1.00 0.00 C ATOM 68 CE1 PHE A 5 15.185 -2.328 -2.538 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.762 -0.584 -2.668 1.00 0.00 C ATOM 70 CZ PHE A 5 16.434 -1.849 -2.293 1.00 0.00 C ATOM 0 H PHE A 5 12.379 1.615 -6.876 1.00 0.00 H new ATOM 0 HA PHE A 5 13.565 -0.813 -5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.946 1.629 -4.419 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.660 0.772 -3.593 1.00 0.00 H new ATOM 0 HD1 PHE A 5 13.232 -1.889 -3.377 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.060 1.242 -3.612 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.924 -3.333 -2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.754 -0.203 -2.474 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.165 -2.473 -1.801 1.00 0.00 H new ATOM 80 N ARG A 6 11.295 -1.515 -5.090 1.00 0.00 N ATOM 81 CA ARG A 6 9.932 -1.994 -4.932 1.00 0.00 C ATOM 82 C ARG A 6 9.380 -1.580 -3.567 1.00 0.00 C ATOM 83 O ARG A 6 8.169 -1.607 -3.349 1.00 0.00 O ATOM 84 CB ARG A 6 9.865 -3.516 -5.062 1.00 0.00 C ATOM 85 CG ARG A 6 9.276 -3.926 -6.414 1.00 0.00 C ATOM 86 CD ARG A 6 10.223 -4.866 -7.162 1.00 0.00 C ATOM 87 NE ARG A 6 11.329 -4.092 -7.770 1.00 0.00 N ATOM 88 CZ ARG A 6 12.034 -4.497 -8.847 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.755 -5.675 -9.446 1.00 0.00 N ATOM 90 NH2 ARG A 6 13.002 -3.726 -9.307 1.00 0.00 N ATOM 0 H ARG A 6 12.016 -2.206 -4.884 1.00 0.00 H new ATOM 0 HA ARG A 6 9.329 -1.547 -5.722 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.864 -3.938 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.256 -3.927 -4.257 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.315 -4.417 -6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.088 -3.038 -7.017 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.624 -5.612 -6.476 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.677 -5.405 -7.936 1.00 0.00 H new ATOM 0 HE ARG A 6 11.574 -3.196 -7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.006 -6.266 -9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.293 -5.973 -10.260 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.208 -2.838 -8.849 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.544 -4.018 -10.120 1.00 0.00 H new ATOM 103 N LEU A 7 10.294 -1.209 -2.682 1.00 0.00 N ATOM 104 CA LEU A 7 9.913 -0.790 -1.343 1.00 0.00 C ATOM 105 C LEU A 7 8.866 0.322 -1.440 1.00 0.00 C ATOM 106 O LEU A 7 7.833 0.266 -0.773 1.00 0.00 O ATOM 107 CB LEU A 7 11.151 -0.402 -0.531 1.00 0.00 C ATOM 108 CG LEU A 7 11.442 -1.262 0.699 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.349 -2.441 0.342 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.023 -0.417 1.834 1.00 0.00 C ATOM 0 H LEU A 7 11.297 -1.190 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 7 9.451 -1.616 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.019 -0.439 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.040 0.633 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 7 10.499 -1.677 1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.540 -3.036 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.861 -3.061 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.293 -2.067 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.221 -1.053 2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.953 0.046 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.310 0.359 2.112 1.00 0.00 H new ATOM 122 N VAL A 8 9.169 1.304 -2.274 1.00 0.00 N ATOM 123 CA VAL A 8 8.267 2.428 -2.466 1.00 0.00 C ATOM 124 C VAL A 8 6.933 1.917 -3.014 1.00 0.00 C ATOM 125 O VAL A 8 5.875 2.454 -2.686 1.00 0.00 O ATOM 126 CB VAL A 8 8.921 3.476 -3.368 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.006 4.690 -3.550 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.286 3.897 -2.819 1.00 0.00 C ATOM 0 H VAL A 8 10.026 1.346 -2.825 1.00 0.00 H new ATOM 0 HA VAL A 8 8.062 2.920 -1.515 1.00 0.00 H new ATOM 0 HB VAL A 8 9.078 3.024 -4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.494 5.420 -4.195 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.068 4.373 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.804 5.142 -2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.729 4.643 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.162 4.322 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.940 3.027 -2.764 1.00 0.00 H new ATOM 138 N LEU A 9 7.025 0.884 -3.839 1.00 0.00 N ATOM 139 CA LEU A 9 5.838 0.295 -4.435 1.00 0.00 C ATOM 140 C LEU A 9 5.052 -0.458 -3.360 1.00 0.00 C ATOM 141 O LEU A 9 3.865 -0.729 -3.529 1.00 0.00 O ATOM 142 CB LEU A 9 6.217 -0.571 -5.639 1.00 0.00 C ATOM 143 CG LEU A 9 6.086 0.094 -7.011 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.005 -0.577 -8.034 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.628 0.113 -7.474 1.00 0.00 C ATOM 0 H LEU A 9 7.903 0.440 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 9 5.181 1.073 -4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.248 -0.901 -5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.593 -1.465 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 9 6.408 1.132 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.893 -0.086 -9.001 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.040 -0.494 -7.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.737 -1.629 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.563 0.591 -8.451 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.255 -0.909 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.026 0.671 -6.757 1.00 0.00 H new ATOM 157 N PHE A 10 5.747 -0.773 -2.276 1.00 0.00 N ATOM 158 CA PHE A 10 5.128 -1.489 -1.174 1.00 0.00 C ATOM 159 C PHE A 10 4.592 -0.516 -0.121 1.00 0.00 C ATOM 160 O PHE A 10 3.733 -0.877 0.682 1.00 0.00 O ATOM 161 CB PHE A 10 6.216 -2.358 -0.539 1.00 0.00 C ATOM 162 CG PHE A 10 5.746 -3.764 -0.161 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.704 -3.926 0.697 1.00 0.00 C ATOM 164 CD2 PHE A 10 6.371 -4.854 -0.684 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.268 -5.231 1.048 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.935 -6.159 -0.333 1.00 0.00 C ATOM 167 CZ PHE A 10 4.893 -6.320 0.526 1.00 0.00 C ATOM 0 H PHE A 10 6.732 -0.546 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 10 4.292 -2.085 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.053 -2.440 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.591 -1.858 0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.207 -3.061 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.199 -4.726 -1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.440 -5.359 1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.431 -7.024 -0.748 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.562 -7.313 0.794 1.00 0.00 H new ATOM 177 N VAL A 11 5.119 0.698 -0.159 1.00 0.00 N ATOM 178 CA VAL A 11 4.704 1.725 0.780 1.00 0.00 C ATOM 179 C VAL A 11 3.660 2.626 0.117 1.00 0.00 C ATOM 180 O VAL A 11 3.150 3.554 0.741 1.00 0.00 O ATOM 181 CB VAL A 11 5.925 2.496 1.286 1.00 0.00 C ATOM 182 CG1 VAL A 11 6.263 3.661 0.352 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.709 2.987 2.719 1.00 0.00 C ATOM 0 H VAL A 11 5.831 0.994 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 11 4.235 1.275 1.655 1.00 0.00 H new ATOM 0 HB VAL A 11 6.774 1.813 1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.134 4.193 0.734 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.480 3.277 -0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.415 4.344 0.301 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.592 3.532 3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.842 3.647 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.539 2.133 3.375 1.00 0.00 H new ATOM 193 N LYS A 12 3.374 2.320 -1.140 1.00 0.00 N ATOM 194 CA LYS A 12 2.401 3.089 -1.895 1.00 0.00 C ATOM 195 C LYS A 12 1.141 2.246 -2.105 1.00 0.00 C ATOM 196 O LYS A 12 0.100 2.766 -2.504 1.00 0.00 O ATOM 197 CB LYS A 12 3.019 3.607 -3.195 1.00 0.00 C ATOM 198 CG LYS A 12 2.434 4.969 -3.576 1.00 0.00 C ATOM 199 CD LYS A 12 3.212 6.105 -2.910 1.00 0.00 C ATOM 200 CE LYS A 12 4.489 6.426 -3.690 1.00 0.00 C ATOM 201 NZ LYS A 12 4.752 7.882 -3.677 1.00 0.00 N ATOM 0 H LYS A 12 3.800 1.549 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 12 2.101 3.976 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.100 3.691 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.838 2.892 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.461 5.091 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.387 5.016 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.585 6.994 -2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.467 5.826 -1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.333 5.894 -3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.392 6.077 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.622 8.082 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.953 8.383 -4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.866 8.205 -2.695 1.00 0.00 H new ATOM 215 N ARG A 13 1.278 0.958 -1.827 1.00 0.00 N ATOM 216 CA ARG A 13 0.164 0.037 -1.981 1.00 0.00 C ATOM 217 C ARG A 13 -0.470 -0.261 -0.620 1.00 0.00 C ATOM 218 O ARG A 13 -1.580 -0.785 -0.551 1.00 0.00 O ATOM 219 CB ARG A 13 0.619 -1.275 -2.621 1.00 0.00 C ATOM 220 CG ARG A 13 0.093 -1.397 -4.053 1.00 0.00 C ATOM 221 CD ARG A 13 0.741 -0.355 -4.966 1.00 0.00 C ATOM 222 NE ARG A 13 0.749 -0.840 -6.365 1.00 0.00 N ATOM 223 CZ ARG A 13 1.675 -1.685 -6.867 1.00 0.00 C ATOM 224 NH1 ARG A 13 2.677 -2.145 -6.089 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.585 -2.054 -8.131 1.00 0.00 N ATOM 0 H ARG A 13 2.143 0.530 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.570 0.511 -2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.708 -1.324 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.264 -2.117 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.297 -2.397 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.989 -1.268 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.195 0.586 -4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.760 -0.155 -4.636 1.00 0.00 H new ATOM 0 HE ARG A 13 0.009 -0.516 -6.988 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.739 -1.855 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.372 -2.783 -6.477 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.825 -1.701 -8.712 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.276 -2.692 -8.527 1.00 0.00 H new ATOM 238 N TYR A 14 0.264 0.086 0.428 1.00 0.00 N ATOM 239 CA TYR A 14 -0.212 -0.138 1.782 1.00 0.00 C ATOM 240 C TYR A 14 -0.947 1.093 2.315 1.00 0.00 C ATOM 241 O TYR A 14 -1.700 1.001 3.283 1.00 0.00 O ATOM 242 CB TYR A 14 1.036 -0.382 2.633 1.00 0.00 C ATOM 243 CG TYR A 14 1.392 0.780 3.562 1.00 0.00 C ATOM 244 CD1 TYR A 14 2.100 1.859 3.076 1.00 0.00 C ATOM 245 CD2 TYR A 14 1.004 0.748 4.886 1.00 0.00 C ATOM 246 CE1 TYR A 14 2.435 2.954 3.951 1.00 0.00 C ATOM 247 CE2 TYR A 14 1.339 1.842 5.761 1.00 0.00 C ATOM 248 CZ TYR A 14 2.039 2.891 5.250 1.00 0.00 C ATOM 249 OH TYR A 14 2.355 3.924 6.076 1.00 0.00 O ATOM 0 H TYR A 14 1.185 0.521 0.366 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.907 -0.977 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.885 -1.280 3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.881 -0.578 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.403 1.883 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.449 -0.097 5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.988 3.805 3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.041 1.830 6.799 1.00 0.00 H new ATOM 0 HH TYR A 14 2.007 3.743 6.974 1.00 0.00 H new ATOM 259 N VAL A 15 -0.701 2.219 1.661 1.00 0.00 N ATOM 260 CA VAL A 15 -1.329 3.467 2.057 1.00 0.00 C ATOM 261 C VAL A 15 -2.715 3.562 1.416 1.00 0.00 C ATOM 262 O VAL A 15 -3.668 4.011 2.052 1.00 0.00 O ATOM 263 CB VAL A 15 -0.423 4.646 1.698 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.685 4.823 2.738 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.164 4.479 0.295 1.00 0.00 C ATOM 0 H VAL A 15 -0.075 2.292 0.859 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.468 3.498 3.138 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.033 5.550 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.315 5.668 2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.240 5.010 3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.291 3.918 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.804 5.331 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.751 3.562 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.645 4.425 -0.434 1.00 0.00 H new ATOM 275 N ARG A 16 -2.784 3.131 0.165 1.00 0.00 N ATOM 276 CA ARG A 16 -4.037 3.162 -0.570 1.00 0.00 C ATOM 277 C ARG A 16 -4.978 2.068 -0.060 1.00 0.00 C ATOM 278 O ARG A 16 -6.193 2.160 -0.228 1.00 0.00 O ATOM 279 CB ARG A 16 -3.803 2.966 -2.068 1.00 0.00 C ATOM 280 CG ARG A 16 -4.548 4.025 -2.883 1.00 0.00 C ATOM 281 CD ARG A 16 -3.675 4.557 -4.021 1.00 0.00 C ATOM 282 NE ARG A 16 -4.387 4.423 -5.311 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.774 4.389 -6.514 1.00 0.00 C ATOM 284 NH1 ARG A 16 -2.431 4.480 -6.602 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.511 4.267 -7.604 1.00 0.00 N ATOM 0 H ARG A 16 -1.992 2.758 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.490 4.140 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.736 3.021 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.137 1.972 -2.365 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.463 3.597 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.844 4.848 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.426 5.603 -3.841 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.735 4.007 -4.057 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.404 4.352 -5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.870 4.575 -5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.977 4.453 -7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.526 4.200 -7.529 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.065 4.240 -8.521 1.00 0.00 H new ATOM 298 N LYS A 17 -4.380 1.056 0.553 1.00 0.00 N ATOM 299 CA LYS A 17 -5.149 -0.055 1.087 1.00 0.00 C ATOM 300 C LYS A 17 -5.794 0.366 2.409 1.00 0.00 C ATOM 301 O LYS A 17 -6.820 -0.183 2.805 1.00 0.00 O ATOM 302 CB LYS A 17 -4.275 -1.306 1.201 1.00 0.00 C ATOM 303 CG LYS A 17 -3.682 -1.436 2.605 1.00 0.00 C ATOM 304 CD LYS A 17 -2.561 -2.476 2.634 1.00 0.00 C ATOM 305 CE LYS A 17 -3.051 -3.793 3.240 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.352 -3.621 4.679 1.00 0.00 N ATOM 0 H LYS A 17 -3.372 0.983 0.691 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.958 -0.320 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.869 -2.191 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.471 -1.260 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.295 -0.470 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.464 -1.720 3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.196 -2.651 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.721 -2.095 3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.943 -4.133 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.292 -4.564 3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.235 -4.531 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.701 -2.921 5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.332 -3.290 4.792 1.00 0.00 H new ATOM 320 N MET A 18 -5.165 1.337 3.055 1.00 0.00 N ATOM 321 CA MET A 18 -5.664 1.838 4.324 1.00 0.00 C ATOM 322 C MET A 18 -6.868 2.758 4.113 1.00 0.00 C ATOM 323 O MET A 18 -7.905 2.585 4.754 1.00 0.00 O ATOM 324 CB MET A 18 -4.553 2.606 5.043 1.00 0.00 C ATOM 325 CG MET A 18 -4.284 2.013 6.427 1.00 0.00 C ATOM 326 SD MET A 18 -3.139 3.049 7.323 1.00 0.00 S ATOM 327 CE MET A 18 -4.281 3.954 8.354 1.00 0.00 C ATOM 0 H MET A 18 -4.314 1.790 2.723 1.00 0.00 H new ATOM 0 HA MET A 18 -5.980 0.989 4.930 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.641 2.576 4.447 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.835 3.654 5.141 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.218 1.925 6.982 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.876 1.007 6.328 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.729 4.652 8.983 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.979 4.507 7.725 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.833 3.257 8.984 1.00 0.00 H new ATOM 337 N ARG A 19 -6.691 3.716 3.215 1.00 0.00 N ATOM 338 CA ARG A 19 -7.751 4.663 2.913 1.00 0.00 C ATOM 339 C ARG A 19 -9.071 3.927 2.679 1.00 0.00 C ATOM 340 O ARG A 19 -10.078 4.233 3.314 1.00 0.00 O ATOM 341 CB ARG A 19 -7.410 5.493 1.673 1.00 0.00 C ATOM 342 CG ARG A 19 -6.130 6.303 1.891 1.00 0.00 C ATOM 343 CD ARG A 19 -6.305 7.310 3.029 1.00 0.00 C ATOM 344 NE ARG A 19 -6.100 8.686 2.524 1.00 0.00 N ATOM 345 CZ ARG A 19 -7.062 9.425 1.932 1.00 0.00 C ATOM 346 NH1 ARG A 19 -8.304 8.927 1.765 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.768 10.645 1.518 1.00 0.00 N ATOM 0 H ARG A 19 -5.830 3.857 2.687 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.852 5.332 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.286 4.835 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.236 6.166 1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.304 5.630 2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.867 6.829 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.303 7.216 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.593 7.097 3.827 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.175 9.102 2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.523 7.984 2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.024 9.493 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.826 11.014 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.483 11.217 1.069 1.00 0.00 H new ATOM 360 N LYS A 20 -9.023 2.970 1.763 1.00 0.00 N ATOM 361 CA LYS A 20 -10.203 2.187 1.437 1.00 0.00 C ATOM 362 C LYS A 20 -10.573 1.308 2.633 1.00 0.00 C ATOM 363 O LYS A 20 -11.597 1.529 3.277 1.00 0.00 O ATOM 364 CB LYS A 20 -9.984 1.403 0.142 1.00 0.00 C ATOM 365 CG LYS A 20 -11.318 1.070 -0.530 1.00 0.00 C ATOM 366 CD LYS A 20 -11.701 -0.393 -0.293 1.00 0.00 C ATOM 367 CE LYS A 20 -11.024 -1.309 -1.314 1.00 0.00 C ATOM 368 NZ LYS A 20 -12.010 -2.236 -1.913 1.00 0.00 N ATOM 0 H LYS A 20 -8.186 2.719 1.237 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.054 2.841 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.365 1.986 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.441 0.482 0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.099 1.722 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.248 1.263 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.412 -0.690 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.783 -0.505 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.558 -0.710 -2.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.229 -1.877 -0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.534 -2.851 -2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.436 -2.820 -1.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.754 -1.689 -2.391 1.00 0.00 H new ATOM 382 N LEU A 21 -9.719 0.329 2.895 1.00 0.00 N ATOM 383 CA LEU A 21 -9.944 -0.585 4.002 1.00 0.00 C ATOM 384 C LEU A 21 -10.368 0.213 5.238 1.00 0.00 C ATOM 385 O LEU A 21 -9.575 0.974 5.791 1.00 0.00 O ATOM 386 CB LEU A 21 -8.713 -1.464 4.230 1.00 0.00 C ATOM 387 CG LEU A 21 -8.914 -2.678 5.138 1.00 0.00 C ATOM 388 CD1 LEU A 21 -9.062 -3.960 4.317 1.00 0.00 C ATOM 389 CD2 LEU A 21 -7.789 -2.784 6.169 1.00 0.00 C ATOM 0 H LEU A 21 -8.870 0.149 2.359 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.758 -1.272 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.357 -1.815 3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.923 -0.845 4.654 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.844 -2.541 5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.204 -4.807 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.925 -3.872 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.163 -4.116 3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.956 -3.656 6.802 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.833 -2.887 5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.775 -1.885 6.786 1.00 0.00 H new ATOM 401 N LYS A 22 -11.615 0.010 5.634 1.00 0.00 N ATOM 402 CA LYS A 22 -12.153 0.701 6.793 1.00 0.00 C ATOM 403 C LYS A 22 -12.254 2.197 6.489 1.00 0.00 C ATOM 404 O LYS A 22 -11.238 2.873 6.334 1.00 0.00 O ATOM 405 CB LYS A 22 -11.325 0.381 8.040 1.00 0.00 C ATOM 406 CG LYS A 22 -11.791 1.213 9.236 1.00 0.00 C ATOM 407 CD LYS A 22 -10.625 1.988 9.852 1.00 0.00 C ATOM 408 CE LYS A 22 -11.011 2.570 11.214 1.00 0.00 C ATOM 409 NZ LYS A 22 -10.449 1.747 12.308 1.00 0.00 N ATOM 0 H LYS A 22 -12.269 -0.623 5.173 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.162 0.351 7.010 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.410 -0.680 8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.272 0.580 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.568 1.909 8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.235 0.560 9.987 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.765 1.328 9.965 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.324 2.792 9.181 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.644 3.593 11.296 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.096 2.612 11.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.721 2.156 13.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.819 0.778 12.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.412 1.728 12.231 1.00 0.00 H new ATOM 423 N LEU A 23 -13.489 2.671 6.414 1.00 0.00 N ATOM 424 CA LEU A 23 -13.736 4.075 6.132 1.00 0.00 C ATOM 425 C LEU A 23 -13.733 4.863 7.443 1.00 0.00 C ATOM 426 O LEU A 23 -13.696 6.093 7.433 1.00 0.00 O ATOM 427 CB LEU A 23 -15.020 4.240 5.318 1.00 0.00 C ATOM 428 CG LEU A 23 -15.212 5.595 4.633 1.00 0.00 C ATOM 429 CD1 LEU A 23 -15.971 5.441 3.314 1.00 0.00 C ATOM 430 CD2 LEU A 23 -15.891 6.593 5.573 1.00 0.00 C ATOM 0 H LEU A 23 -14.329 2.108 6.544 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.938 4.485 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -15.045 3.463 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.870 4.065 5.978 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.228 5.998 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.094 6.419 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -15.410 4.788 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -16.951 5.006 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.016 7.548 5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -16.868 6.209 5.867 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.274 6.735 6.460 1.00 0.00 H new TER 442 LEU A 23