USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ -111:sc= 0.0786 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 137:sc= -0.125 (180deg=-0.943) USER MOD Single : A 25 HIS : no HD1:sc= -3.73! C(o=-3.7!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.684 -0.860 -2.585 1.00 0.00 N ATOM 2 CA GLY A 1 55.953 0.300 -3.416 1.00 0.00 C ATOM 3 C GLY A 1 56.954 1.239 -2.773 1.00 0.00 C ATOM 4 O GLY A 1 57.290 1.093 -1.597 1.00 0.00 O ATOM 0 H1 GLY A 1 56.080 -1.709 -3.036 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.122 -0.727 -1.651 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.657 -0.975 -2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.333 -0.028 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.022 0.835 -3.604 1.00 0.00 H new ATOM 10 N ARG A 2 57.433 2.206 -3.547 1.00 0.00 N ATOM 11 CA ARG A 2 58.404 3.170 -3.039 1.00 0.00 C ATOM 12 C ARG A 2 58.642 4.277 -4.061 1.00 0.00 C ATOM 13 O ARG A 2 59.786 4.606 -4.380 1.00 0.00 O ATOM 14 CB ARG A 2 59.724 2.462 -2.723 1.00 0.00 C ATOM 15 CG ARG A 2 60.141 1.601 -3.918 1.00 0.00 C ATOM 16 CD ARG A 2 61.516 0.985 -3.650 1.00 0.00 C ATOM 17 NE ARG A 2 61.551 0.427 -2.268 1.00 0.00 N ATOM 18 CZ ARG A 2 60.790 -0.584 -1.954 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.939 -0.478 -0.970 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.880 -1.702 -2.621 1.00 0.00 N ATOM 0 H ARG A 2 57.168 2.344 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 2 58.007 3.616 -2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.499 3.196 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.612 1.840 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.405 0.815 -4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.173 2.208 -4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.722 0.199 -4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 2 62.294 1.740 -3.769 1.00 0.00 H new ATOM 0 HE ARG A 2 62.170 0.836 -1.568 1.00 0.00 H new ATOM 0 HH11 ARG A 2 59.870 0.395 -0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.343 -1.268 -0.724 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.546 -1.786 -3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.284 -2.492 -2.374 1.00 0.00 H new ATOM 34 N ARG A 3 57.556 4.849 -4.571 1.00 0.00 N ATOM 35 CA ARG A 3 57.656 5.918 -5.557 1.00 0.00 C ATOM 36 C ARG A 3 58.157 7.205 -4.904 1.00 0.00 C ATOM 37 O ARG A 3 58.839 8.009 -5.539 1.00 0.00 O ATOM 38 CB ARG A 3 56.290 6.167 -6.205 1.00 0.00 C ATOM 39 CG ARG A 3 55.649 4.830 -6.596 1.00 0.00 C ATOM 40 CD ARG A 3 56.567 4.064 -7.558 1.00 0.00 C ATOM 41 NE ARG A 3 55.773 3.024 -8.273 1.00 0.00 N ATOM 42 CZ ARG A 3 56.298 2.378 -9.278 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.750 3.035 -10.311 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.372 1.076 -9.248 1.00 0.00 N ATOM 0 H ARG A 3 56.602 4.592 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 3 58.368 5.612 -6.324 1.00 0.00 H new ATOM 0 HB2 ARG A 3 55.641 6.703 -5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 3 56.405 6.797 -7.087 1.00 0.00 H new ATOM 0 HG2 ARG A 3 55.465 4.232 -5.704 1.00 0.00 H new ATOM 0 HG3 ARG A 3 54.682 5.006 -7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.017 4.751 -8.275 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.384 3.599 -7.006 1.00 0.00 H new ATOM 0 HE ARG A 3 54.819 2.817 -7.976 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.693 4.053 -10.333 1.00 0.00 H new ATOM 0 HH12 ARG A 3 57.160 2.530 -11.097 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.020 0.564 -8.439 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.782 0.570 -10.033 1.00 0.00 H new ATOM 58 N LYS A 4 57.815 7.391 -3.629 1.00 0.00 N ATOM 59 CA LYS A 4 58.231 8.585 -2.883 1.00 0.00 C ATOM 60 C LYS A 4 58.544 8.221 -1.434 1.00 0.00 C ATOM 61 O LYS A 4 58.444 9.063 -0.544 1.00 0.00 O ATOM 62 CB LYS A 4 57.118 9.642 -2.918 1.00 0.00 C ATOM 63 CG LYS A 4 56.527 9.723 -4.327 1.00 0.00 C ATOM 64 CD LYS A 4 55.631 10.960 -4.436 1.00 0.00 C ATOM 65 CE LYS A 4 55.054 11.052 -5.849 1.00 0.00 C ATOM 66 NZ LYS A 4 54.233 12.290 -5.970 1.00 0.00 N ATOM 0 H LYS A 4 57.252 6.733 -3.090 1.00 0.00 H new ATOM 0 HA LYS A 4 59.128 8.991 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.338 9.387 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.516 10.613 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.327 9.774 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 4 55.951 8.823 -4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 4 54.824 10.902 -3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.204 11.858 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.860 11.064 -6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 4 54.443 10.175 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 53.840 12.353 -6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 53.456 12.260 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.829 13.122 -5.784 1.00 0.00 H new ATOM 80 N ARG A 5 58.913 6.961 -1.213 1.00 0.00 N ATOM 81 CA ARG A 5 59.233 6.474 0.129 1.00 0.00 C ATOM 82 C ARG A 5 57.953 6.301 0.948 1.00 0.00 C ATOM 83 O ARG A 5 57.589 5.185 1.317 1.00 0.00 O ATOM 84 CB ARG A 5 60.198 7.446 0.842 1.00 0.00 C ATOM 85 CG ARG A 5 61.003 6.701 1.921 1.00 0.00 C ATOM 86 CD ARG A 5 61.653 7.706 2.876 1.00 0.00 C ATOM 87 NE ARG A 5 62.387 8.738 2.091 1.00 0.00 N ATOM 88 CZ ARG A 5 62.872 9.790 2.691 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.117 10.489 3.495 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.113 10.143 2.491 1.00 0.00 N ATOM 0 H ARG A 5 58.998 6.257 -1.946 1.00 0.00 H new ATOM 0 HA ARG A 5 59.724 5.505 0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.877 7.894 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.635 8.261 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.348 6.030 2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.769 6.083 1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.891 8.179 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.338 7.192 3.550 1.00 0.00 H new ATOM 0 HE ARG A 5 62.510 8.622 1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.148 10.212 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.496 11.312 3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.704 9.596 1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.491 10.966 2.961 1.00 0.00 H new ATOM 104 N LYS A 6 57.274 7.416 1.223 1.00 0.00 N ATOM 105 CA LYS A 6 56.029 7.391 1.995 1.00 0.00 C ATOM 106 C LYS A 6 55.082 8.486 1.511 1.00 0.00 C ATOM 107 O LYS A 6 55.487 9.389 0.779 1.00 0.00 O ATOM 108 CB LYS A 6 56.328 7.606 3.482 1.00 0.00 C ATOM 109 CG LYS A 6 57.446 6.659 3.928 1.00 0.00 C ATOM 110 CD LYS A 6 57.584 6.719 5.451 1.00 0.00 C ATOM 111 CE LYS A 6 58.796 5.893 5.887 1.00 0.00 C ATOM 112 NZ LYS A 6 59.049 6.113 7.340 1.00 0.00 N ATOM 0 H LYS A 6 57.564 8.347 0.923 1.00 0.00 H new ATOM 0 HA LYS A 6 55.557 6.419 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 6 56.624 8.640 3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.430 7.427 4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 6 57.223 5.640 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 6 58.387 6.941 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 6 57.700 7.753 5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.680 6.335 5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.617 4.835 5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 6 59.673 6.179 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 59.873 5.552 7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 59.237 7.122 7.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 58.214 5.819 7.886 1.00 0.00 H new ATOM 126 N TRP A 7 53.824 8.401 1.933 1.00 0.00 N ATOM 127 CA TRP A 7 52.822 9.392 1.548 1.00 0.00 C ATOM 128 C TRP A 7 52.585 9.385 0.037 1.00 0.00 C ATOM 129 O TRP A 7 52.008 10.323 -0.512 1.00 0.00 O ATOM 130 CB TRP A 7 53.268 10.789 1.997 1.00 0.00 C ATOM 131 CG TRP A 7 53.859 10.706 3.368 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.175 10.849 3.658 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.184 10.464 4.637 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.353 10.711 5.024 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.160 10.471 5.674 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.829 10.238 4.991 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.805 10.263 7.020 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.467 10.028 6.343 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.454 10.041 7.354 1.00 0.00 C ATOM 0 H TRP A 7 53.474 7.659 2.539 1.00 0.00 H new ATOM 0 HA TRP A 7 51.885 9.132 2.040 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.001 11.191 1.297 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.418 11.472 1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.958 11.040 2.940 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.256 10.779 5.493 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.069 10.226 4.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.562 10.273 7.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.433 9.857 6.603 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.173 9.881 8.384 1.00 0.00 H new ATOM 150 N LEU A 8 53.035 8.326 -0.632 1.00 0.00 N ATOM 151 CA LEU A 8 52.863 8.218 -2.082 1.00 0.00 C ATOM 152 C LEU A 8 51.412 8.527 -2.471 1.00 0.00 C ATOM 153 O LEU A 8 51.126 9.564 -3.070 1.00 0.00 O ATOM 154 CB LEU A 8 53.267 6.800 -2.584 1.00 0.00 C ATOM 155 CG LEU A 8 54.246 6.121 -1.589 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.463 5.392 -0.478 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.121 5.100 -2.336 1.00 0.00 C ATOM 0 H LEU A 8 53.517 7.537 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 8 53.517 8.948 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.376 6.184 -2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.734 6.876 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 8 54.874 6.891 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.163 4.921 0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.847 6.110 0.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.824 4.629 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.807 4.626 -1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.486 4.341 -2.792 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.692 5.609 -3.113 1.00 0.00 H new ATOM 169 N ARG A 9 50.507 7.618 -2.123 1.00 0.00 N ATOM 170 CA ARG A 9 49.091 7.792 -2.434 1.00 0.00 C ATOM 171 C ARG A 9 48.262 6.745 -1.701 1.00 0.00 C ATOM 172 O ARG A 9 47.091 6.533 -2.016 1.00 0.00 O ATOM 173 CB ARG A 9 48.861 7.696 -3.954 1.00 0.00 C ATOM 174 CG ARG A 9 49.736 6.586 -4.560 1.00 0.00 C ATOM 175 CD ARG A 9 49.400 5.230 -3.924 1.00 0.00 C ATOM 176 NE ARG A 9 49.868 4.137 -4.823 1.00 0.00 N ATOM 177 CZ ARG A 9 51.134 4.032 -5.119 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.511 3.976 -6.368 1.00 0.00 N ATOM 179 NH2 ARG A 9 52.025 3.982 -4.166 1.00 0.00 N ATOM 0 H ARG A 9 50.727 6.755 -1.626 1.00 0.00 H new ATOM 0 HA ARG A 9 48.776 8.781 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.810 7.491 -4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.096 8.651 -4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.579 6.538 -5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.789 6.818 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.878 5.144 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.325 5.148 -3.761 1.00 0.00 H new ATOM 0 HE ARG A 9 49.198 3.471 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.815 4.014 -7.113 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.501 3.894 -6.599 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.731 4.025 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 9 53.015 3.900 -4.397 1.00 0.00 H new ATOM 193 N ARG A 10 48.879 6.100 -0.714 1.00 0.00 N ATOM 194 CA ARG A 10 48.195 5.076 0.077 1.00 0.00 C ATOM 195 C ARG A 10 46.774 5.536 0.423 1.00 0.00 C ATOM 196 O ARG A 10 45.830 5.274 -0.322 1.00 0.00 O ATOM 197 CB ARG A 10 48.999 4.788 1.367 1.00 0.00 C ATOM 198 CG ARG A 10 49.743 6.062 1.816 1.00 0.00 C ATOM 199 CD ARG A 10 50.157 5.934 3.285 1.00 0.00 C ATOM 200 NE ARG A 10 48.939 5.851 4.138 1.00 0.00 N ATOM 201 CZ ARG A 10 49.055 5.690 5.429 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.163 6.027 6.030 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.064 5.192 6.115 1.00 0.00 N ATOM 0 H ARG A 10 49.848 6.266 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 10 48.127 4.159 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.328 4.451 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.712 3.983 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.624 6.218 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.102 6.933 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.773 5.046 3.424 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.763 6.791 3.579 1.00 0.00 H new ATOM 0 HE ARG A 10 48.014 5.920 3.714 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.937 6.416 5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.255 5.902 7.038 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.199 4.928 5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.154 5.066 7.123 1.00 0.00 H new ATOM 217 N ILE A 11 46.638 6.229 1.547 1.00 0.00 N ATOM 218 CA ILE A 11 45.336 6.730 1.973 1.00 0.00 C ATOM 219 C ILE A 11 44.970 7.966 1.157 1.00 0.00 C ATOM 220 O ILE A 11 43.799 8.333 1.058 1.00 0.00 O ATOM 221 CB ILE A 11 45.354 7.092 3.479 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.012 7.711 3.915 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.476 8.098 3.748 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.842 6.774 3.567 1.00 0.00 C ATOM 0 H ILE A 11 47.408 6.456 2.177 1.00 0.00 H new ATOM 0 HA ILE A 11 44.594 5.948 1.811 1.00 0.00 H new ATOM 0 HB ILE A 11 45.520 6.177 4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.025 7.901 4.988 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.873 8.673 3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.489 8.353 4.808 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.433 7.658 3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.305 9.000 3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.904 7.230 3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.819 6.606 2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.974 5.822 4.080 1.00 0.00 H new ATOM 236 N GLY A 12 45.979 8.600 0.562 1.00 0.00 N ATOM 237 CA GLY A 12 45.740 9.781 -0.247 1.00 0.00 C ATOM 238 C GLY A 12 44.756 9.489 -1.355 1.00 0.00 C ATOM 239 O GLY A 12 43.853 10.278 -1.626 1.00 0.00 O ATOM 0 H GLY A 12 46.956 8.316 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.357 10.585 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.680 10.130 -0.674 1.00 0.00 H new ATOM 243 N LYS A 13 44.916 8.333 -1.982 1.00 0.00 N ATOM 244 CA LYS A 13 44.014 7.920 -3.052 1.00 0.00 C ATOM 245 C LYS A 13 42.560 8.111 -2.616 1.00 0.00 C ATOM 246 O LYS A 13 41.645 8.097 -3.439 1.00 0.00 O ATOM 247 CB LYS A 13 44.266 6.447 -3.387 1.00 0.00 C ATOM 248 CG LYS A 13 43.262 5.966 -4.441 1.00 0.00 C ATOM 249 CD LYS A 13 43.706 4.607 -4.999 1.00 0.00 C ATOM 250 CE LYS A 13 43.908 3.603 -3.855 1.00 0.00 C ATOM 251 NZ LYS A 13 43.889 2.218 -4.405 1.00 0.00 N ATOM 0 H LYS A 13 45.658 7.665 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 13 44.199 8.532 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.283 6.319 -3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.177 5.841 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.269 5.881 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.190 6.695 -5.248 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.957 4.230 -5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.634 4.722 -5.560 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.856 3.794 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.122 3.721 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.026 1.536 -3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.974 2.040 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.654 2.110 -5.101 1.00 0.00 H new ATOM 265 N GLY A 14 42.362 8.288 -1.306 1.00 0.00 N ATOM 266 CA GLY A 14 41.033 8.482 -0.741 1.00 0.00 C ATOM 267 C GLY A 14 40.730 9.944 -0.463 1.00 0.00 C ATOM 268 O GLY A 14 39.621 10.410 -0.724 1.00 0.00 O ATOM 0 H GLY A 14 43.114 8.300 -0.617 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.287 8.084 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.948 7.914 0.185 1.00 0.00 H new ATOM 272 N VAL A 15 41.716 10.678 0.074 1.00 0.00 N ATOM 273 CA VAL A 15 41.530 12.105 0.391 1.00 0.00 C ATOM 274 C VAL A 15 42.267 12.983 -0.620 1.00 0.00 C ATOM 275 O VAL A 15 41.732 13.990 -1.082 1.00 0.00 O ATOM 276 CB VAL A 15 42.043 12.436 1.812 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.099 11.822 2.849 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.448 11.863 2.015 1.00 0.00 C ATOM 0 H VAL A 15 42.642 10.313 0.297 1.00 0.00 H new ATOM 0 HA VAL A 15 40.460 12.310 0.343 1.00 0.00 H new ATOM 0 HB VAL A 15 42.076 13.519 1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.459 12.054 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.098 12.233 2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.067 10.741 2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.797 12.103 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.421 10.781 1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.127 12.297 1.281 1.00 0.00 H new ATOM 288 N LYS A 16 43.490 12.594 -0.962 1.00 0.00 N ATOM 289 CA LYS A 16 44.279 13.355 -1.923 1.00 0.00 C ATOM 290 C LYS A 16 43.519 13.501 -3.237 1.00 0.00 C ATOM 291 O LYS A 16 43.563 14.551 -3.878 1.00 0.00 O ATOM 292 CB LYS A 16 45.614 12.650 -2.179 1.00 0.00 C ATOM 293 CG LYS A 16 46.524 13.563 -3.002 1.00 0.00 C ATOM 294 CD LYS A 16 47.860 12.859 -3.250 1.00 0.00 C ATOM 295 CE LYS A 16 48.813 13.815 -3.970 1.00 0.00 C ATOM 296 NZ LYS A 16 49.018 15.034 -3.137 1.00 0.00 N ATOM 0 H LYS A 16 43.953 11.764 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 16 44.467 14.346 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.093 12.400 -1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.446 11.712 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.048 13.809 -3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.688 14.503 -2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.296 12.538 -2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.705 11.962 -3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.768 13.323 -4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.403 14.090 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.025 15.293 -3.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.457 15.819 -3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.715 14.842 -2.161 1.00 0.00 H new ATOM 310 N ILE A 17 42.824 12.439 -3.633 1.00 0.00 N ATOM 311 CA ILE A 17 42.054 12.456 -4.875 1.00 0.00 C ATOM 312 C ILE A 17 40.920 13.484 -4.790 1.00 0.00 C ATOM 313 O ILE A 17 40.146 13.652 -5.729 1.00 0.00 O ATOM 314 CB ILE A 17 41.472 11.044 -5.165 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.001 10.951 -6.631 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.296 10.754 -4.220 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.655 9.499 -6.982 1.00 0.00 C ATOM 0 H ILE A 17 42.777 11.561 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 17 42.720 12.739 -5.690 1.00 0.00 H new ATOM 0 HB ILE A 17 42.254 10.304 -4.998 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.129 11.588 -6.782 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.783 11.318 -7.296 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.895 9.763 -4.431 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.641 10.793 -3.187 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.516 11.500 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.324 9.444 -8.019 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.537 8.873 -6.849 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.858 9.146 -6.327 1.00 0.00 H new ATOM 329 N ILE A 18 40.831 14.168 -3.652 1.00 0.00 N ATOM 330 CA ILE A 18 39.790 15.172 -3.449 1.00 0.00 C ATOM 331 C ILE A 18 38.411 14.523 -3.526 1.00 0.00 C ATOM 332 O ILE A 18 37.635 14.793 -4.444 1.00 0.00 O ATOM 333 CB ILE A 18 39.872 16.296 -4.508 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.330 16.753 -4.656 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.003 17.483 -4.074 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.430 17.869 -5.703 1.00 0.00 C ATOM 0 H ILE A 18 41.463 14.047 -2.861 1.00 0.00 H new ATOM 0 HA ILE A 18 39.946 15.608 -2.462 1.00 0.00 H new ATOM 0 HB ILE A 18 39.510 15.918 -5.464 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.707 17.109 -3.697 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.955 15.910 -4.951 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.064 18.272 -4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.967 17.158 -3.973 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.359 17.864 -3.117 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.469 18.185 -5.800 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.072 17.499 -6.664 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.820 18.717 -5.391 1.00 0.00 H new ATOM 348 N GLY A 19 38.113 13.662 -2.558 1.00 0.00 N ATOM 349 CA GLY A 19 36.832 12.979 -2.526 1.00 0.00 C ATOM 350 C GLY A 19 35.688 13.924 -2.215 1.00 0.00 C ATOM 351 O GLY A 19 35.886 15.132 -2.080 1.00 0.00 O ATOM 0 H GLY A 19 38.741 13.424 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.654 12.499 -3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.862 12.188 -1.776 1.00 0.00 H new ATOM 355 N GLY A 20 34.486 13.370 -2.100 1.00 0.00 N ATOM 356 CA GLY A 20 33.313 14.171 -1.805 1.00 0.00 C ATOM 357 C GLY A 20 33.439 14.895 -0.478 1.00 0.00 C ATOM 358 O GLY A 20 32.957 16.018 -0.325 1.00 0.00 O ATOM 0 H GLY A 20 34.303 12.372 -2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.161 14.899 -2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.432 13.530 -1.786 1.00 0.00 H new ATOM 362 N ALA A 21 34.088 14.248 0.484 1.00 0.00 N ATOM 363 CA ALA A 21 34.272 14.845 1.802 1.00 0.00 C ATOM 364 C ALA A 21 35.050 16.153 1.692 1.00 0.00 C ATOM 365 O ALA A 21 34.601 17.195 2.168 1.00 0.00 O ATOM 366 CB ALA A 21 35.012 13.875 2.709 1.00 0.00 C ATOM 0 H ALA A 21 34.493 13.318 0.378 1.00 0.00 H new ATOM 0 HA ALA A 21 33.292 15.059 2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 21 35.146 14.326 3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.434 12.956 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 21 35.987 13.646 2.279 1.00 0.00 H new ATOM 372 N ALA A 22 36.217 16.089 1.061 1.00 0.00 N ATOM 373 CA ALA A 22 37.049 17.276 0.894 1.00 0.00 C ATOM 374 C ALA A 22 36.367 18.278 -0.031 1.00 0.00 C ATOM 375 O ALA A 22 36.677 19.469 -0.010 1.00 0.00 O ATOM 376 CB ALA A 22 38.401 16.879 0.322 1.00 0.00 C ATOM 0 H ALA A 22 36.606 15.236 0.660 1.00 0.00 H new ATOM 0 HA ALA A 22 37.193 17.744 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.019 17.768 0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 22 38.895 16.185 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.260 16.398 -0.646 1.00 0.00 H new ATOM 382 N LEU A 23 35.438 17.785 -0.844 1.00 0.00 N ATOM 383 CA LEU A 23 34.716 18.644 -1.777 1.00 0.00 C ATOM 384 C LEU A 23 33.810 19.612 -1.013 1.00 0.00 C ATOM 385 O LEU A 23 33.183 20.490 -1.604 1.00 0.00 O ATOM 386 CB LEU A 23 33.877 17.773 -2.735 1.00 0.00 C ATOM 387 CG LEU A 23 33.527 18.555 -4.028 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.666 18.443 -5.054 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.249 17.978 -4.653 1.00 0.00 C ATOM 0 H LEU A 23 35.168 16.802 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 23 35.433 19.226 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.430 16.869 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.961 17.456 -2.237 1.00 0.00 H new ATOM 0 HG LEU A 23 33.380 19.602 -3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.401 18.998 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.581 18.856 -4.629 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.825 17.395 -5.308 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.007 18.530 -5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.406 16.928 -4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 23 31.426 18.066 -3.944 1.00 0.00 H new ATOM 401 N ASP A 24 33.751 19.445 0.306 1.00 0.00 N ATOM 402 CA ASP A 24 32.920 20.308 1.142 1.00 0.00 C ATOM 403 C ASP A 24 33.370 20.243 2.598 1.00 0.00 C ATOM 404 O ASP A 24 32.660 20.694 3.496 1.00 0.00 O ATOM 405 CB ASP A 24 31.455 19.880 1.041 1.00 0.00 C ATOM 406 CG ASP A 24 30.571 20.903 1.755 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.781 20.495 2.590 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.699 22.079 1.455 1.00 0.00 O ATOM 0 H ASP A 24 34.264 18.726 0.816 1.00 0.00 H new ATOM 0 HA ASP A 24 33.025 21.333 0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.161 19.798 -0.005 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.322 18.895 1.488 1.00 0.00 H new ATOM 413 N HIS A 25 34.554 19.674 2.823 1.00 0.00 N ATOM 414 CA HIS A 25 35.103 19.548 4.175 1.00 0.00 C ATOM 415 C HIS A 25 34.019 19.154 5.177 1.00 0.00 C ATOM 416 O HIS A 25 34.115 19.463 6.365 1.00 0.00 O ATOM 417 CB HIS A 25 35.744 20.870 4.605 1.00 0.00 C ATOM 418 CG HIS A 25 34.710 21.962 4.590 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.503 22.769 3.483 1.00 0.00 N ATOM 420 CD2 HIS A 25 33.816 22.391 5.540 1.00 0.00 C ATOM 421 CE1 HIS A 25 33.519 23.634 3.789 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.065 23.447 5.031 1.00 0.00 N ATOM 0 H HIS A 25 35.151 19.293 2.089 1.00 0.00 H new ATOM 0 HA HIS A 25 35.859 18.763 4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 25 36.169 20.772 5.604 1.00 0.00 H new ATOM 0 HB3 HIS A 25 36.564 21.123 3.933 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.711 21.973 6.530 1.00 0.00 H new ATOM 0 HE1 HIS A 25 33.142 24.387 3.113 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.326 23.967 5.505 1.00 0.00 H new ATOM 430 N LEU A 26 32.988 18.470 4.688 1.00 0.00 N ATOM 431 CA LEU A 26 31.891 18.038 5.547 1.00 0.00 C ATOM 432 C LEU A 26 32.433 17.307 6.774 1.00 0.00 C ATOM 433 O LEU A 26 33.516 16.722 6.730 1.00 0.00 O ATOM 434 CB LEU A 26 30.946 17.122 4.750 1.00 0.00 C ATOM 435 CG LEU A 26 29.899 16.465 5.669 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.211 17.527 6.542 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.851 15.757 4.805 1.00 0.00 C ATOM 0 H LEU A 26 32.890 18.205 3.708 1.00 0.00 H new ATOM 0 HA LEU A 26 31.337 18.912 5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 26 30.442 17.701 3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 26 31.525 16.350 4.244 1.00 0.00 H new ATOM 0 HG LEU A 26 30.395 15.745 6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.474 17.047 7.186 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.956 18.031 7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.714 18.257 5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.106 15.289 5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.364 16.484 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.336 14.994 4.197 1.00 0.00 H new TER 449 LEU A 26