USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ 158:sc= 0 (180deg=-0.434) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0375 (180deg=-0.39) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0196 (180deg=-0.316) USER MOD Single : A 25 HIS : no HD1:sc= -0.109 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.547 -0.262 -3.992 1.00 0.00 N ATOM 2 CA GLY A 1 56.215 1.114 -3.674 1.00 0.00 C ATOM 3 C GLY A 1 57.236 1.743 -2.746 1.00 0.00 C ATOM 4 O GLY A 1 57.291 1.424 -1.559 1.00 0.00 O ATOM 0 H1 GLY A 1 55.689 -0.764 -4.297 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.250 -0.281 -4.758 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.940 -0.728 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.155 1.695 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.230 1.151 -3.209 1.00 0.00 H new ATOM 10 N ARG A 2 58.050 2.643 -3.292 1.00 0.00 N ATOM 11 CA ARG A 2 59.076 3.319 -2.503 1.00 0.00 C ATOM 12 C ARG A 2 59.500 4.621 -3.178 1.00 0.00 C ATOM 13 O ARG A 2 60.662 5.021 -3.102 1.00 0.00 O ATOM 14 CB ARG A 2 60.302 2.407 -2.318 1.00 0.00 C ATOM 15 CG ARG A 2 60.836 1.903 -3.687 1.00 0.00 C ATOM 16 CD ARG A 2 60.182 0.566 -4.078 1.00 0.00 C ATOM 17 NE ARG A 2 60.841 0.038 -5.307 1.00 0.00 N ATOM 18 CZ ARG A 2 60.721 0.676 -6.439 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.536 0.968 -6.900 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.785 1.021 -7.109 1.00 0.00 N ATOM 0 H ARG A 2 58.020 2.920 -4.273 1.00 0.00 H new ATOM 0 HA ARG A 2 58.654 3.549 -1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.089 2.951 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.034 1.555 -1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.635 2.649 -4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.918 1.781 -3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.278 -0.151 -3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.116 0.707 -4.255 1.00 0.00 H new ATOM 0 HE ARG A 2 61.386 -0.823 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 2 58.704 0.698 -6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.442 1.467 -7.785 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.711 0.792 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.691 1.520 -7.994 1.00 0.00 H new ATOM 34 N ARG A 3 58.551 5.276 -3.839 1.00 0.00 N ATOM 35 CA ARG A 3 58.836 6.531 -4.528 1.00 0.00 C ATOM 36 C ARG A 3 58.950 7.680 -3.529 1.00 0.00 C ATOM 37 O ARG A 3 59.505 8.734 -3.843 1.00 0.00 O ATOM 38 CB ARG A 3 57.728 6.836 -5.536 1.00 0.00 C ATOM 39 CG ARG A 3 57.498 5.613 -6.426 1.00 0.00 C ATOM 40 CD ARG A 3 56.489 5.961 -7.521 1.00 0.00 C ATOM 41 NE ARG A 3 56.997 7.113 -8.319 1.00 0.00 N ATOM 42 CZ ARG A 3 56.380 7.474 -9.411 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.467 8.404 -9.366 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.678 6.904 -10.546 1.00 0.00 N ATOM 0 H ARG A 3 57.583 4.962 -3.912 1.00 0.00 H new ATOM 0 HA ARG A 3 59.786 6.427 -5.053 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.808 7.097 -5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.003 7.696 -6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.439 5.293 -6.873 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.129 4.779 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.328 5.099 -8.169 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.525 6.210 -7.076 1.00 0.00 H new ATOM 0 HE ARG A 3 57.827 7.619 -8.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.235 8.849 -8.478 1.00 0.00 H new ATOM 0 HH12 ARG A 3 54.984 8.687 -10.219 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.393 6.177 -10.579 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.196 7.185 -11.400 1.00 0.00 H new ATOM 58 N LYS A 4 58.423 7.472 -2.327 1.00 0.00 N ATOM 59 CA LYS A 4 58.474 8.501 -1.294 1.00 0.00 C ATOM 60 C LYS A 4 58.105 7.919 0.068 1.00 0.00 C ATOM 61 O LYS A 4 57.034 8.200 0.606 1.00 0.00 O ATOM 62 CB LYS A 4 57.513 9.639 -1.643 1.00 0.00 C ATOM 63 CG LYS A 4 57.747 10.818 -0.694 1.00 0.00 C ATOM 64 CD LYS A 4 56.880 12.002 -1.127 1.00 0.00 C ATOM 65 CE LYS A 4 56.916 13.082 -0.045 1.00 0.00 C ATOM 66 NZ LYS A 4 58.326 13.506 0.189 1.00 0.00 N ATOM 0 H LYS A 4 57.959 6.608 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 4 59.492 8.887 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.666 9.954 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.482 9.295 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.503 10.530 0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.799 11.102 -0.702 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.243 12.406 -2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.854 11.674 -1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.314 13.938 -0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.482 12.700 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.336 14.398 0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.824 12.772 0.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.803 13.645 -0.725 1.00 0.00 H new ATOM 80 N ARG A 5 59.005 7.110 0.623 1.00 0.00 N ATOM 81 CA ARG A 5 58.774 6.493 1.928 1.00 0.00 C ATOM 82 C ARG A 5 57.357 5.925 2.026 1.00 0.00 C ATOM 83 O ARG A 5 57.109 4.785 1.633 1.00 0.00 O ATOM 84 CB ARG A 5 58.991 7.526 3.036 1.00 0.00 C ATOM 85 CG ARG A 5 60.462 7.947 3.062 1.00 0.00 C ATOM 86 CD ARG A 5 60.716 8.848 4.273 1.00 0.00 C ATOM 87 NE ARG A 5 59.643 9.878 4.361 1.00 0.00 N ATOM 88 CZ ARG A 5 59.478 10.734 3.390 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.516 11.288 2.825 1.00 0.00 N ATOM 90 NH2 ARG A 5 58.275 11.036 2.984 1.00 0.00 N ATOM 0 H ARG A 5 59.897 6.867 0.192 1.00 0.00 H new ATOM 0 HA ARG A 5 59.482 5.673 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.356 8.396 2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.705 7.106 4.000 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.102 7.066 3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.716 8.475 2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.738 8.252 5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.690 9.329 4.184 1.00 0.00 H new ATOM 0 HE ARG A 5 59.037 9.914 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.456 11.052 3.142 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.387 11.957 2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 5 57.464 10.603 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 5 58.146 11.705 2.225 1.00 0.00 H new ATOM 104 N LYS A 6 56.433 6.729 2.556 1.00 0.00 N ATOM 105 CA LYS A 6 55.039 6.302 2.711 1.00 0.00 C ATOM 106 C LYS A 6 54.091 7.483 2.511 1.00 0.00 C ATOM 107 O LYS A 6 53.565 8.038 3.476 1.00 0.00 O ATOM 108 CB LYS A 6 54.826 5.712 4.108 1.00 0.00 C ATOM 109 CG LYS A 6 55.939 4.709 4.418 1.00 0.00 C ATOM 110 CD LYS A 6 55.611 3.971 5.717 1.00 0.00 C ATOM 111 CE LYS A 6 56.747 3.003 6.055 1.00 0.00 C ATOM 112 NZ LYS A 6 56.361 2.178 7.234 1.00 0.00 N ATOM 0 H LYS A 6 56.623 7.676 2.884 1.00 0.00 H new ATOM 0 HA LYS A 6 54.826 5.544 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.822 6.508 4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.855 5.220 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.041 3.998 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.894 5.226 4.512 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.474 4.685 6.529 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.673 3.425 5.611 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.958 2.360 5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.661 3.558 6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.132 1.520 7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.181 2.799 8.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.500 1.638 7.013 1.00 0.00 H new ATOM 126 N TRP A 7 53.875 7.858 1.255 1.00 0.00 N ATOM 127 CA TRP A 7 52.984 8.971 0.942 1.00 0.00 C ATOM 128 C TRP A 7 52.651 8.982 -0.547 1.00 0.00 C ATOM 129 O TRP A 7 52.010 9.907 -1.045 1.00 0.00 O ATOM 130 CB TRP A 7 53.645 10.299 1.336 1.00 0.00 C ATOM 131 CG TRP A 7 52.623 11.394 1.342 1.00 0.00 C ATOM 132 CD1 TRP A 7 51.841 11.718 2.398 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.261 12.309 0.267 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.019 12.775 2.044 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.237 13.177 0.742 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.715 12.473 -1.067 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.680 14.176 -0.077 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.157 13.477 -1.895 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.142 14.325 -1.400 1.00 0.00 C ATOM 0 H TRP A 7 54.301 7.412 0.442 1.00 0.00 H new ATOM 0 HA TRP A 7 52.061 8.848 1.508 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.101 10.210 2.322 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.445 10.539 0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.856 11.231 3.362 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.336 13.204 2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.491 11.828 -1.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.905 14.823 0.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.509 13.595 -2.909 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.719 15.089 -2.036 1.00 0.00 H new ATOM 150 N LEU A 8 53.094 7.943 -1.251 1.00 0.00 N ATOM 151 CA LEU A 8 52.845 7.829 -2.687 1.00 0.00 C ATOM 152 C LEU A 8 51.373 8.133 -2.997 1.00 0.00 C ATOM 153 O LEU A 8 51.047 9.197 -3.523 1.00 0.00 O ATOM 154 CB LEU A 8 53.233 6.408 -3.192 1.00 0.00 C ATOM 155 CG LEU A 8 54.292 5.762 -2.259 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.597 5.034 -1.087 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.137 4.749 -3.051 1.00 0.00 C ATOM 0 H LEU A 8 53.626 7.169 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 8 53.464 8.559 -3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.345 5.777 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.626 6.472 -4.206 1.00 0.00 H new ATOM 0 HG LEU A 8 54.935 6.549 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.350 4.585 -0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.006 5.748 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.944 4.254 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.879 4.299 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.489 3.970 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.643 5.259 -3.871 1.00 0.00 H new ATOM 169 N ARG A 9 50.496 7.198 -2.649 1.00 0.00 N ATOM 170 CA ARG A 9 49.065 7.373 -2.873 1.00 0.00 C ATOM 171 C ARG A 9 48.284 6.269 -2.171 1.00 0.00 C ATOM 172 O ARG A 9 47.094 6.087 -2.425 1.00 0.00 O ATOM 173 CB ARG A 9 48.743 7.411 -4.386 1.00 0.00 C ATOM 174 CG ARG A 9 48.696 6.000 -5.000 1.00 0.00 C ATOM 175 CD ARG A 9 49.995 5.256 -4.701 1.00 0.00 C ATOM 176 NE ARG A 9 50.025 3.983 -5.477 1.00 0.00 N ATOM 177 CZ ARG A 9 51.076 3.211 -5.426 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.971 3.265 -6.375 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.232 2.387 -4.427 1.00 0.00 N ATOM 0 H ARG A 9 50.750 6.312 -2.211 1.00 0.00 H new ATOM 0 HA ARG A 9 48.761 8.330 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.784 7.906 -4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.496 8.006 -4.902 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.849 5.446 -4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.546 6.068 -6.078 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.852 5.876 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.070 5.046 -3.634 1.00 0.00 H new ATOM 0 HE ARG A 9 49.223 3.715 -6.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.848 3.910 -7.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.793 2.662 -6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.533 2.346 -3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.053 1.784 -4.387 1.00 0.00 H new ATOM 193 N ARG A 10 48.966 5.538 -1.277 1.00 0.00 N ATOM 194 CA ARG A 10 48.327 4.451 -0.522 1.00 0.00 C ATOM 195 C ARG A 10 46.914 4.872 -0.111 1.00 0.00 C ATOM 196 O ARG A 10 45.958 4.675 -0.861 1.00 0.00 O ATOM 197 CB ARG A 10 49.175 4.108 0.727 1.00 0.00 C ATOM 198 CG ARG A 10 49.911 5.367 1.225 1.00 0.00 C ATOM 199 CD ARG A 10 50.383 5.165 2.669 1.00 0.00 C ATOM 200 NE ARG A 10 51.020 6.421 3.161 1.00 0.00 N ATOM 201 CZ ARG A 10 51.177 6.619 4.442 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.337 7.830 4.900 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.173 5.606 5.264 1.00 0.00 N ATOM 0 H ARG A 10 49.953 5.678 -1.060 1.00 0.00 H new ATOM 0 HA ARG A 10 48.261 3.563 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.533 3.716 1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.896 3.327 0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.765 5.577 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.249 6.231 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.539 4.898 3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.093 4.340 2.719 1.00 0.00 H new ATOM 0 HE ARG A 10 51.334 7.127 2.495 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.339 8.622 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.460 7.985 5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.047 4.659 4.906 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.296 5.761 6.265 1.00 0.00 H new ATOM 217 N ILE A 11 46.793 5.485 1.061 1.00 0.00 N ATOM 218 CA ILE A 11 45.499 5.967 1.522 1.00 0.00 C ATOM 219 C ILE A 11 45.233 7.327 0.891 1.00 0.00 C ATOM 220 O ILE A 11 44.166 7.915 1.075 1.00 0.00 O ATOM 221 CB ILE A 11 45.465 6.116 3.061 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.718 6.890 3.545 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.423 4.722 3.700 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.430 7.578 4.886 1.00 0.00 C ATOM 0 H ILE A 11 47.567 5.658 1.702 1.00 0.00 H new ATOM 0 HA ILE A 11 44.738 5.243 1.232 1.00 0.00 H new ATOM 0 HB ILE A 11 44.577 6.675 3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.559 6.205 3.653 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.006 7.633 2.801 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.399 4.820 4.785 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.531 4.194 3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.310 4.160 3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.317 8.118 5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.603 8.278 4.766 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.165 6.827 5.631 1.00 0.00 H new ATOM 236 N GLY A 12 46.218 7.820 0.137 1.00 0.00 N ATOM 237 CA GLY A 12 46.085 9.102 -0.522 1.00 0.00 C ATOM 238 C GLY A 12 44.944 9.084 -1.505 1.00 0.00 C ATOM 239 O GLY A 12 44.102 9.979 -1.517 1.00 0.00 O ATOM 0 H GLY A 12 47.107 7.348 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.918 9.882 0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.012 9.348 -1.039 1.00 0.00 H new ATOM 243 N LYS A 13 44.903 8.038 -2.320 1.00 0.00 N ATOM 244 CA LYS A 13 43.834 7.879 -3.304 1.00 0.00 C ATOM 245 C LYS A 13 42.482 8.227 -2.678 1.00 0.00 C ATOM 246 O LYS A 13 41.514 8.520 -3.379 1.00 0.00 O ATOM 247 CB LYS A 13 43.809 6.433 -3.798 1.00 0.00 C ATOM 248 CG LYS A 13 42.673 6.250 -4.807 1.00 0.00 C ATOM 249 CD LYS A 13 42.819 4.895 -5.512 1.00 0.00 C ATOM 250 CE LYS A 13 42.877 3.762 -4.476 1.00 0.00 C ATOM 251 NZ LYS A 13 42.535 2.471 -5.138 1.00 0.00 N ATOM 0 H LYS A 13 45.594 7.288 -2.321 1.00 0.00 H new ATOM 0 HA LYS A 13 44.020 8.552 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.763 6.181 -4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.673 5.754 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.710 6.304 -4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.692 7.056 -5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.979 4.736 -6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.724 4.889 -6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.873 3.706 -4.037 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.180 3.962 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.573 1.702 -4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.576 2.529 -5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.216 2.281 -5.900 1.00 0.00 H new ATOM 265 N GLY A 14 42.436 8.193 -1.345 1.00 0.00 N ATOM 266 CA GLY A 14 41.225 8.504 -0.605 1.00 0.00 C ATOM 267 C GLY A 14 41.169 9.963 -0.185 1.00 0.00 C ATOM 268 O GLY A 14 40.112 10.590 -0.259 1.00 0.00 O ATOM 0 H GLY A 14 43.234 7.950 -0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.356 8.271 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.169 7.870 0.280 1.00 0.00 H new ATOM 272 N VAL A 15 42.309 10.509 0.269 1.00 0.00 N ATOM 273 CA VAL A 15 42.368 11.912 0.713 1.00 0.00 C ATOM 274 C VAL A 15 43.205 12.767 -0.239 1.00 0.00 C ATOM 275 O VAL A 15 42.821 13.888 -0.570 1.00 0.00 O ATOM 276 CB VAL A 15 42.969 12.019 2.131 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.997 11.406 3.141 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.302 11.268 2.196 1.00 0.00 C ATOM 0 H VAL A 15 43.194 10.007 0.338 1.00 0.00 H new ATOM 0 HA VAL A 15 41.343 12.283 0.719 1.00 0.00 H new ATOM 0 HB VAL A 15 43.138 13.070 2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.419 11.480 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.049 11.943 3.106 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.830 10.358 2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.717 11.350 3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.140 10.217 1.955 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.999 11.701 1.479 1.00 0.00 H new ATOM 288 N LYS A 16 44.348 12.244 -0.672 1.00 0.00 N ATOM 289 CA LYS A 16 45.222 12.989 -1.581 1.00 0.00 C ATOM 290 C LYS A 16 44.418 13.607 -2.721 1.00 0.00 C ATOM 291 O LYS A 16 44.519 14.806 -2.979 1.00 0.00 O ATOM 292 CB LYS A 16 46.301 12.068 -2.152 1.00 0.00 C ATOM 293 CG LYS A 16 47.210 12.863 -3.095 1.00 0.00 C ATOM 294 CD LYS A 16 48.442 12.025 -3.445 1.00 0.00 C ATOM 295 CE LYS A 16 49.310 12.787 -4.449 1.00 0.00 C ATOM 296 NZ LYS A 16 48.611 12.847 -5.764 1.00 0.00 N ATOM 0 H LYS A 16 44.691 11.319 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 16 45.696 13.790 -1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.889 11.635 -1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.839 11.239 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.667 13.128 -4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.515 13.797 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.015 11.808 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.136 11.067 -3.866 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.508 13.795 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.275 12.293 -4.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.293 13.097 -6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.191 11.920 -5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.861 13.566 -5.726 1.00 0.00 H new ATOM 310 N ILE A 17 43.618 12.787 -3.401 1.00 0.00 N ATOM 311 CA ILE A 17 42.803 13.284 -4.513 1.00 0.00 C ATOM 312 C ILE A 17 42.119 14.599 -4.136 1.00 0.00 C ATOM 313 O ILE A 17 42.323 15.621 -4.791 1.00 0.00 O ATOM 314 CB ILE A 17 41.710 12.263 -4.909 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.347 10.890 -5.242 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.911 12.798 -6.105 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.911 10.847 -6.676 1.00 0.00 C ATOM 0 H ILE A 17 43.516 11.791 -3.207 1.00 0.00 H new ATOM 0 HA ILE A 17 43.476 13.441 -5.356 1.00 0.00 H new ATOM 0 HB ILE A 17 41.030 12.123 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 17 43.147 10.680 -4.532 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.600 10.105 -5.123 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.142 12.076 -6.381 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.441 13.744 -5.835 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.582 12.955 -6.950 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.348 9.867 -6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.107 11.031 -7.389 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.678 11.614 -6.789 1.00 0.00 H new ATOM 329 N ILE A 18 41.310 14.566 -3.082 1.00 0.00 N ATOM 330 CA ILE A 18 40.608 15.766 -2.638 1.00 0.00 C ATOM 331 C ILE A 18 39.911 15.522 -1.299 1.00 0.00 C ATOM 332 O ILE A 18 39.538 16.465 -0.602 1.00 0.00 O ATOM 333 CB ILE A 18 39.557 16.200 -3.683 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.956 17.557 -3.279 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.449 15.142 -3.776 1.00 0.00 C ATOM 336 CD1 ILE A 18 38.095 18.115 -4.419 1.00 0.00 C ATOM 0 H ILE A 18 41.125 13.732 -2.525 1.00 0.00 H new ATOM 0 HA ILE A 18 41.348 16.557 -2.519 1.00 0.00 H new ATOM 0 HB ILE A 18 40.036 16.298 -4.657 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.351 17.442 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.754 18.259 -3.039 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.710 15.453 -4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.882 14.187 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.967 15.033 -2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.675 19.076 -4.121 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.711 18.248 -5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 18 37.286 17.418 -4.639 1.00 0.00 H new ATOM 348 N GLY A 19 39.741 14.252 -0.944 1.00 0.00 N ATOM 349 CA GLY A 19 39.091 13.906 0.306 1.00 0.00 C ATOM 350 C GLY A 19 37.675 14.446 0.374 1.00 0.00 C ATOM 351 O GLY A 19 37.358 15.282 1.220 1.00 0.00 O ATOM 0 H GLY A 19 40.043 13.454 -1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.072 12.822 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.671 14.302 1.139 1.00 0.00 H new ATOM 355 N GLY A 20 36.821 13.966 -0.526 1.00 0.00 N ATOM 356 CA GLY A 20 35.439 14.407 -0.561 1.00 0.00 C ATOM 357 C GLY A 20 34.586 13.528 -1.455 1.00 0.00 C ATOM 358 O GLY A 20 33.621 12.916 -1.000 1.00 0.00 O ATOM 0 H GLY A 20 37.065 13.275 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.031 14.401 0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.396 15.437 -0.916 1.00 0.00 H new ATOM 362 N ALA A 21 34.946 13.467 -2.732 1.00 0.00 N ATOM 363 CA ALA A 21 34.203 12.654 -3.687 1.00 0.00 C ATOM 364 C ALA A 21 34.179 11.196 -3.241 1.00 0.00 C ATOM 365 O ALA A 21 33.123 10.651 -2.922 1.00 0.00 O ATOM 366 CB ALA A 21 34.836 12.765 -5.064 1.00 0.00 C ATOM 0 H ALA A 21 35.742 13.967 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 21 33.178 13.020 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.276 12.155 -5.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.820 13.805 -5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.867 12.415 -5.020 1.00 0.00 H new ATOM 372 N ALA A 22 35.352 10.571 -3.219 1.00 0.00 N ATOM 373 CA ALA A 22 35.453 9.176 -2.807 1.00 0.00 C ATOM 374 C ALA A 22 35.166 9.040 -1.316 1.00 0.00 C ATOM 375 O ALA A 22 34.690 8.002 -0.857 1.00 0.00 O ATOM 376 CB ALA A 22 36.844 8.646 -3.119 1.00 0.00 C ATOM 0 H ALA A 22 36.238 11.004 -3.479 1.00 0.00 H new ATOM 0 HA ALA A 22 34.715 8.593 -3.358 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.914 7.603 -2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.029 8.719 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.587 9.235 -2.581 1.00 0.00 H new ATOM 382 N LEU A 23 35.459 10.097 -0.564 1.00 0.00 N ATOM 383 CA LEU A 23 35.225 10.086 0.876 1.00 0.00 C ATOM 384 C LEU A 23 33.766 9.739 1.170 1.00 0.00 C ATOM 385 O LEU A 23 33.426 9.322 2.278 1.00 0.00 O ATOM 386 CB LEU A 23 35.567 11.466 1.467 1.00 0.00 C ATOM 387 CG LEU A 23 35.751 11.371 3.005 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.190 10.959 3.354 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.464 12.735 3.648 1.00 0.00 C ATOM 0 H LEU A 23 35.856 10.965 -0.924 1.00 0.00 H new ATOM 0 HA LEU A 23 35.863 9.331 1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.479 11.848 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.772 12.175 1.233 1.00 0.00 H new ATOM 0 HG LEU A 23 35.057 10.621 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.299 10.898 4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.407 9.987 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.886 11.700 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.595 12.663 4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.154 13.478 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.440 13.034 3.426 1.00 0.00 H new ATOM 401 N ASP A 24 32.911 9.913 0.168 1.00 0.00 N ATOM 402 CA ASP A 24 31.489 9.618 0.319 1.00 0.00 C ATOM 403 C ASP A 24 30.837 9.431 -1.047 1.00 0.00 C ATOM 404 O ASP A 24 29.927 10.171 -1.419 1.00 0.00 O ATOM 405 CB ASP A 24 30.795 10.760 1.065 1.00 0.00 C ATOM 406 CG ASP A 24 29.335 10.385 1.332 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.087 9.722 2.326 1.00 0.00 O ATOM 408 OD2 ASP A 24 28.492 10.766 0.537 1.00 0.00 O ATOM 0 H ASP A 24 33.176 10.256 -0.755 1.00 0.00 H new ATOM 0 HA ASP A 24 31.385 8.696 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.308 10.958 2.006 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.844 11.676 0.476 1.00 0.00 H new ATOM 413 N HIS A 25 31.311 8.437 -1.791 1.00 0.00 N ATOM 414 CA HIS A 25 30.770 8.159 -3.118 1.00 0.00 C ATOM 415 C HIS A 25 29.246 8.093 -3.075 1.00 0.00 C ATOM 416 O HIS A 25 28.666 7.031 -2.851 1.00 0.00 O ATOM 417 CB HIS A 25 31.325 6.832 -3.641 1.00 0.00 C ATOM 418 CG HIS A 25 30.859 6.614 -5.053 1.00 0.00 C ATOM 419 ND1 HIS A 25 31.619 6.988 -6.149 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.711 6.061 -5.563 1.00 0.00 C ATOM 421 CE1 HIS A 25 30.927 6.659 -7.255 1.00 0.00 C ATOM 422 NE2 HIS A 25 29.757 6.090 -6.955 1.00 0.00 N ATOM 0 H HIS A 25 32.064 7.813 -1.501 1.00 0.00 H new ATOM 0 HA HIS A 25 31.068 8.967 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.414 6.842 -3.604 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.992 6.011 -3.006 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.897 5.664 -4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 25 31.275 6.834 -8.262 1.00 0.00 H new ATOM 0 HE2 HIS A 25 29.049 5.750 -7.605 1.00 0.00 H new ATOM 430 N LEU A 26 28.606 9.237 -3.293 1.00 0.00 N ATOM 431 CA LEU A 26 27.149 9.302 -3.276 1.00 0.00 C ATOM 432 C LEU A 26 26.562 8.280 -4.246 1.00 0.00 C ATOM 433 O LEU A 26 26.216 8.612 -5.380 1.00 0.00 O ATOM 434 CB LEU A 26 26.691 10.714 -3.662 1.00 0.00 C ATOM 435 CG LEU A 26 25.169 10.868 -3.477 1.00 0.00 C ATOM 436 CD1 LEU A 26 24.787 10.827 -1.978 1.00 0.00 C ATOM 437 CD2 LEU A 26 24.736 12.210 -4.082 1.00 0.00 C ATOM 0 H LEU A 26 29.069 10.126 -3.482 1.00 0.00 H new ATOM 0 HA LEU A 26 26.796 9.071 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.212 11.450 -3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.958 10.916 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 26 24.663 10.043 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 26 23.708 10.938 -1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 26 25.097 9.874 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 26 25.287 11.641 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 26 23.660 12.334 -3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 26 25.256 13.023 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 26 24.984 12.228 -5.143 1.00 0.00 H new TER 449 LEU A 26