USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= 1.01 (180deg=0.693) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0.987 (180deg=0.649) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 1.3 (180deg=1.22) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 5.966 -7.007 3.557 1.00 0.00 N ATOM 11 CA LEU A 2 5.368 -7.931 2.580 1.00 0.00 C ATOM 12 C LEU A 2 5.729 -7.543 1.124 1.00 0.00 C ATOM 13 O LEU A 2 5.948 -6.358 0.850 1.00 0.00 O ATOM 14 CB LEU A 2 3.832 -7.969 2.761 1.00 0.00 C ATOM 15 CG LEU A 2 3.264 -8.796 3.933 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.650 -10.274 3.839 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.663 -8.273 5.313 1.00 0.00 C ATOM 0 HA LEU A 2 5.779 -8.924 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.483 -6.943 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.396 -8.353 1.839 1.00 0.00 H new ATOM 0 HG LEU A 2 2.184 -8.689 3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.227 -10.815 4.686 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.262 -10.693 2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.736 -10.368 3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.225 -8.908 6.083 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.749 -8.286 5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.300 -7.252 5.434 1.00 0.00 H new ATOM 29 N PRO A 3 5.735 -8.498 0.167 1.00 0.00 N ATOM 30 CA PRO A 3 5.853 -8.197 -1.264 1.00 0.00 C ATOM 31 C PRO A 3 4.691 -7.320 -1.753 1.00 0.00 C ATOM 32 O PRO A 3 3.574 -7.441 -1.244 1.00 0.00 O ATOM 33 CB PRO A 3 5.868 -9.550 -1.988 1.00 0.00 C ATOM 34 CG PRO A 3 6.259 -10.546 -0.898 1.00 0.00 C ATOM 35 CD PRO A 3 5.645 -9.938 0.360 1.00 0.00 C ATOM 0 HA PRO A 3 6.762 -7.630 -1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.893 -9.786 -2.414 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.584 -9.555 -2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.863 -11.541 -1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.341 -10.645 -0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.610 -10.255 0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.185 -10.251 1.253 1.00 0.00 H new ATOM 43 N ARG A 4 4.918 -6.468 -2.763 1.00 0.00 N ATOM 44 CA ARG A 4 3.953 -5.430 -3.192 1.00 0.00 C ATOM 45 C ARG A 4 2.557 -5.962 -3.553 1.00 0.00 C ATOM 46 O ARG A 4 1.561 -5.312 -3.244 1.00 0.00 O ATOM 47 CB ARG A 4 4.567 -4.536 -4.273 1.00 0.00 C ATOM 48 CG ARG A 4 4.715 -5.181 -5.657 1.00 0.00 C ATOM 49 CD ARG A 4 5.339 -4.155 -6.605 1.00 0.00 C ATOM 50 NE ARG A 4 6.793 -3.992 -6.388 1.00 0.00 N ATOM 51 CZ ARG A 4 7.769 -4.725 -6.897 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.544 -5.743 -7.681 1.00 0.00 N ATOM 53 NH2 ARG A 4 9.011 -4.446 -6.621 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.778 -6.475 -3.311 1.00 0.00 H new ATOM 0 HA ARG A 4 3.759 -4.808 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.953 -3.641 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.551 -4.211 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.342 -6.071 -5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.743 -5.501 -6.032 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.161 -4.463 -7.636 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.845 -3.193 -6.470 1.00 0.00 H new ATOM 0 HE ARG A 4 7.075 -3.227 -5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.587 -5.999 -7.922 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.325 -6.283 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.234 -3.660 -6.010 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.761 -5.014 -7.015 1.00 0.00 H new ATOM 67 N LYS A 5 2.473 -7.172 -4.119 1.00 0.00 N ATOM 68 CA LYS A 5 1.231 -7.877 -4.455 1.00 0.00 C ATOM 69 C LYS A 5 0.363 -8.211 -3.231 1.00 0.00 C ATOM 70 O LYS A 5 -0.859 -8.094 -3.301 1.00 0.00 O ATOM 71 CB LYS A 5 1.653 -9.140 -5.227 1.00 0.00 C ATOM 72 CG LYS A 5 0.500 -9.935 -5.840 1.00 0.00 C ATOM 73 CD LYS A 5 -0.291 -9.111 -6.865 1.00 0.00 C ATOM 74 CE LYS A 5 -1.199 -10.074 -7.620 1.00 0.00 C ATOM 75 NZ LYS A 5 -2.034 -9.378 -8.635 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.304 -7.709 -4.366 1.00 0.00 H new ATOM 0 HA LYS A 5 0.590 -7.235 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.338 -8.849 -6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.207 -9.793 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.894 -10.830 -6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.171 -10.268 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.879 -8.340 -6.367 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.385 -8.602 -7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.592 -10.834 -8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.846 -10.591 -6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.636 -10.071 -9.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.633 -8.670 -8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.418 -8.906 -9.327 1.00 0.00 H new ATOM 89 N ILE A 6 0.985 -8.576 -2.106 1.00 0.00 N ATOM 90 CA ILE A 6 0.310 -8.853 -0.826 1.00 0.00 C ATOM 91 C ILE A 6 0.077 -7.537 -0.073 1.00 0.00 C ATOM 92 O ILE A 6 -1.031 -7.274 0.398 1.00 0.00 O ATOM 93 CB ILE A 6 1.125 -9.869 0.018 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.158 -11.304 -0.562 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.542 -9.987 1.441 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.871 -11.488 -1.906 1.00 0.00 C ATOM 0 H ILE A 6 1.997 -8.691 -2.055 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.661 -9.310 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 6 2.139 -9.468 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.637 -11.955 0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.130 -11.650 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.128 -10.704 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.578 -9.014 1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.492 -10.327 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.824 -12.536 -2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.383 -10.875 -2.664 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.913 -11.185 -1.809 1.00 0.00 H new ATOM 108 N LEU A 7 1.095 -6.672 -0.012 1.00 0.00 N ATOM 109 CA LEU A 7 1.056 -5.374 0.673 1.00 0.00 C ATOM 110 C LEU A 7 -0.043 -4.448 0.122 1.00 0.00 C ATOM 111 O LEU A 7 -0.607 -3.659 0.874 1.00 0.00 O ATOM 112 CB LEU A 7 2.457 -4.744 0.554 1.00 0.00 C ATOM 113 CG LEU A 7 2.672 -3.428 1.324 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.458 -3.582 2.832 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.106 -2.946 1.103 1.00 0.00 C ATOM 0 H LEU A 7 1.996 -6.861 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 7 0.798 -5.521 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.191 -5.470 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.664 -4.563 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 7 1.939 -2.716 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.623 -2.623 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.438 -3.916 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.160 -4.317 3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.264 -2.014 1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.804 -3.701 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.274 -2.779 0.039 1.00 0.00 H new ATOM 127 N CYS A 8 -0.414 -4.592 -1.152 1.00 0.00 N ATOM 128 CA CYS A 8 -1.539 -3.904 -1.788 1.00 0.00 C ATOM 129 C CYS A 8 -2.885 -4.168 -1.079 1.00 0.00 C ATOM 130 O CYS A 8 -3.675 -3.243 -0.875 1.00 0.00 O ATOM 131 CB CYS A 8 -1.549 -4.345 -3.263 1.00 0.00 C ATOM 132 SG CYS A 8 -2.946 -3.806 -4.280 1.00 0.00 S ATOM 0 H CYS A 8 0.079 -5.214 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.411 -2.824 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.633 -3.984 -3.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.512 -5.434 -3.290 1.00 0.00 H new ATOM 137 N ALA A 9 -3.132 -5.399 -0.619 1.00 0.00 N ATOM 138 CA ALA A 9 -4.339 -5.727 0.140 1.00 0.00 C ATOM 139 C ALA A 9 -4.306 -5.082 1.538 1.00 0.00 C ATOM 140 O ALA A 9 -5.277 -4.455 1.966 1.00 0.00 O ATOM 141 CB ALA A 9 -4.466 -7.254 0.204 1.00 0.00 C ATOM 0 H ALA A 9 -2.504 -6.190 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.220 -5.320 -0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.361 -7.521 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.539 -7.656 -0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.589 -7.672 0.698 1.00 0.00 H new ATOM 147 N ILE A 10 -3.155 -5.167 2.215 1.00 0.00 N ATOM 148 CA ILE A 10 -2.918 -4.577 3.542 1.00 0.00 C ATOM 149 C ILE A 10 -3.088 -3.050 3.508 1.00 0.00 C ATOM 150 O ILE A 10 -3.732 -2.482 4.387 1.00 0.00 O ATOM 151 CB ILE A 10 -1.509 -4.966 4.052 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.221 -6.485 3.990 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.263 -4.436 5.476 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.175 -7.379 4.796 1.00 0.00 C ATOM 0 H ILE A 10 -2.341 -5.660 1.848 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.661 -4.974 4.234 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.811 -4.488 3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.253 -6.800 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.205 -6.658 4.344 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.265 -4.726 5.805 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.344 -3.349 5.479 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.005 -4.857 6.154 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.881 -8.422 4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.129 -7.103 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.193 -7.247 4.430 1.00 0.00 H new ATOM 166 N ALA A 11 -2.572 -2.385 2.471 1.00 0.00 N ATOM 167 CA ALA A 11 -2.575 -0.931 2.324 1.00 0.00 C ATOM 168 C ALA A 11 -3.987 -0.322 2.319 1.00 0.00 C ATOM 169 O ALA A 11 -4.207 0.735 2.912 1.00 0.00 O ATOM 170 CB ALA A 11 -1.830 -0.598 1.026 1.00 0.00 C ATOM 0 H ALA A 11 -2.127 -2.861 1.686 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.078 -0.491 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.813 0.482 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.808 -0.973 1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.339 -1.067 0.184 1.00 0.00 H new ATOM 176 N LYS A 12 -4.955 -0.999 1.689 1.00 0.00 N ATOM 177 CA LYS A 12 -6.377 -0.601 1.667 1.00 0.00 C ATOM 178 C LYS A 12 -7.069 -0.924 2.983 1.00 0.00 C ATOM 179 O LYS A 12 -7.733 -0.069 3.568 1.00 0.00 O ATOM 180 CB LYS A 12 -7.086 -1.327 0.517 1.00 0.00 C ATOM 181 CG LYS A 12 -6.596 -0.778 -0.820 1.00 0.00 C ATOM 182 CD LYS A 12 -7.051 -1.665 -1.976 1.00 0.00 C ATOM 183 CE LYS A 12 -6.448 -1.008 -3.205 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.732 -1.740 -4.467 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.773 -1.857 1.168 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.429 0.478 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.890 -2.398 0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.165 -1.195 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.975 0.234 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.508 -0.713 -0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.696 -2.689 -1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.138 -1.710 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.832 0.009 -3.289 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.369 -0.931 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.023 -1.485 -5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.693 -2.764 -4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.679 -1.484 -4.811 1.00 0.00 H new ATOM 198 N LYS A 13 -6.843 -2.145 3.472 1.00 0.00 N ATOM 199 CA LYS A 13 -7.398 -2.660 4.745 1.00 0.00 C ATOM 200 C LYS A 13 -6.999 -1.811 5.964 1.00 0.00 C ATOM 201 O LYS A 13 -7.811 -1.640 6.874 1.00 0.00 O ATOM 202 CB LYS A 13 -6.982 -4.129 4.938 1.00 0.00 C ATOM 203 CG LYS A 13 -7.753 -5.068 3.995 1.00 0.00 C ATOM 204 CD LYS A 13 -7.212 -6.505 4.085 1.00 0.00 C ATOM 205 CE LYS A 13 -7.892 -7.452 3.087 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.319 -7.713 3.425 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.257 -2.826 2.990 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.484 -2.594 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.912 -4.231 4.758 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.161 -4.425 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.812 -5.058 4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.670 -4.708 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.138 -6.498 3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.359 -6.882 5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.832 -7.023 2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.350 -8.397 3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.730 -8.358 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.379 -8.147 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.846 -6.816 3.423 1.00 0.00 H new ATOM 220 N LYS A 14 -5.782 -1.250 5.968 1.00 0.00 N ATOM 221 CA LYS A 14 -5.257 -0.344 7.012 1.00 0.00 C ATOM 222 C LYS A 14 -5.472 1.152 6.718 1.00 0.00 C ATOM 223 O LYS A 14 -5.249 1.979 7.604 1.00 0.00 O ATOM 224 CB LYS A 14 -3.765 -0.656 7.271 1.00 0.00 C ATOM 225 CG LYS A 14 -3.502 -1.790 8.278 1.00 0.00 C ATOM 226 CD LYS A 14 -4.169 -3.137 7.960 1.00 0.00 C ATOM 227 CE LYS A 14 -3.696 -4.189 8.972 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.395 -5.490 8.793 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.108 -1.417 5.220 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.838 -0.538 7.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.294 -0.916 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.277 0.250 7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.425 -1.947 8.346 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.840 -1.462 9.261 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.254 -3.038 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.916 -3.451 6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.621 -4.337 8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.868 -3.822 9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.046 -6.172 9.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.418 -5.355 8.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.211 -5.855 7.837 1.00 0.00 H new ATOM 242 N GLY A 15 -5.886 1.523 5.501 1.00 0.00 N ATOM 243 CA GLY A 15 -6.033 2.925 5.072 1.00 0.00 C ATOM 244 C GLY A 15 -4.695 3.664 4.891 1.00 0.00 C ATOM 245 O GLY A 15 -4.634 4.888 5.022 1.00 0.00 O ATOM 0 H GLY A 15 -6.133 0.851 4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.582 2.951 4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.635 3.459 5.807 1.00 0.00 H new ATOM 249 N LYS A 16 -3.617 2.914 4.630 1.00 0.00 N ATOM 250 CA LYS A 16 -2.215 3.369 4.557 1.00 0.00 C ATOM 251 C LYS A 16 -1.752 3.702 3.127 1.00 0.00 C ATOM 252 O LYS A 16 -0.676 4.272 2.950 1.00 0.00 O ATOM 253 CB LYS A 16 -1.367 2.267 5.231 1.00 0.00 C ATOM 254 CG LYS A 16 0.149 2.488 5.405 1.00 0.00 C ATOM 255 CD LYS A 16 0.572 3.552 6.435 1.00 0.00 C ATOM 256 CE LYS A 16 0.424 5.026 6.022 1.00 0.00 C ATOM 257 NZ LYS A 16 1.196 5.354 4.793 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.701 1.913 4.453 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.097 4.318 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.788 2.087 6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.502 1.351 4.656 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.602 1.538 5.689 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.567 2.764 4.437 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.011 3.395 7.342 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.616 3.376 6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.630 5.249 5.855 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.760 5.664 6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.333 6.383 4.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.122 4.883 4.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.673 5.026 3.956 1.00 0.00 H new ATOM 271 N CYS A 17 -2.539 3.354 2.108 1.00 0.00 N ATOM 272 CA CYS A 17 -2.141 3.423 0.702 1.00 0.00 C ATOM 273 C CYS A 17 -2.010 4.870 0.185 1.00 0.00 C ATOM 274 O CYS A 17 -3.008 5.571 -0.001 1.00 0.00 O ATOM 275 CB CYS A 17 -3.159 2.635 -0.120 1.00 0.00 C ATOM 276 SG CYS A 17 -2.572 2.194 -1.764 1.00 0.00 S ATOM 0 H CYS A 17 -3.490 3.009 2.240 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.148 2.986 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.422 1.725 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.071 3.224 -0.215 1.00 0.00 H new ATOM 281 N LYS A 18 -0.767 5.297 -0.065 1.00 0.00 N ATOM 282 CA LYS A 18 -0.387 6.632 -0.573 1.00 0.00 C ATOM 283 C LYS A 18 0.828 6.555 -1.506 1.00 0.00 C ATOM 284 O LYS A 18 1.512 5.530 -1.555 1.00 0.00 O ATOM 285 CB LYS A 18 -0.100 7.590 0.606 1.00 0.00 C ATOM 286 CG LYS A 18 -1.339 7.905 1.460 1.00 0.00 C ATOM 287 CD LYS A 18 -1.048 9.008 2.487 1.00 0.00 C ATOM 288 CE LYS A 18 -2.309 9.303 3.311 1.00 0.00 C ATOM 289 NZ LYS A 18 -2.078 10.393 4.295 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.044 4.697 0.087 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.225 7.020 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.667 7.149 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.308 8.522 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.159 8.216 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.665 7.002 1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.237 8.698 3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.717 9.913 1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.124 9.582 2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.622 8.400 3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.951 10.565 4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.317 10.116 4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.804 11.262 3.793 1.00 0.00 H new ATOM 303 N GLY A 19 1.083 7.636 -2.248 1.00 0.00 N ATOM 304 CA GLY A 19 2.280 7.824 -3.080 1.00 0.00 C ATOM 305 C GLY A 19 2.551 6.650 -4.036 1.00 0.00 C ATOM 306 O GLY A 19 1.692 6.348 -4.872 1.00 0.00 O ATOM 0 H GLY A 19 0.444 8.430 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.168 8.739 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.146 7.962 -2.432 1.00 0.00 H new ATOM 310 N PRO A 20 3.704 5.957 -3.928 1.00 0.00 N ATOM 311 CA PRO A 20 4.023 4.830 -4.801 1.00 0.00 C ATOM 312 C PRO A 20 3.047 3.659 -4.627 1.00 0.00 C ATOM 313 O PRO A 20 2.632 3.074 -5.623 1.00 0.00 O ATOM 314 CB PRO A 20 5.465 4.441 -4.457 1.00 0.00 C ATOM 315 CG PRO A 20 5.624 4.888 -3.005 1.00 0.00 C ATOM 316 CD PRO A 20 4.758 6.144 -2.938 1.00 0.00 C ATOM 0 HA PRO A 20 3.926 5.106 -5.851 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.627 3.369 -4.566 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.181 4.940 -5.110 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.282 4.124 -2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.664 5.101 -2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.338 6.276 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.346 7.036 -3.157 1.00 0.00 H new ATOM 324 N LEU A 21 2.597 3.343 -3.407 1.00 0.00 N ATOM 325 CA LEU A 21 1.672 2.223 -3.170 1.00 0.00 C ATOM 326 C LEU A 21 0.306 2.482 -3.832 1.00 0.00 C ATOM 327 O LEU A 21 -0.260 1.596 -4.467 1.00 0.00 O ATOM 328 CB LEU A 21 1.550 1.964 -1.649 1.00 0.00 C ATOM 329 CG LEU A 21 1.511 0.483 -1.212 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.437 -0.349 -1.912 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.858 -0.206 -1.435 1.00 0.00 C ATOM 0 H LEU A 21 2.859 3.850 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 21 2.071 1.321 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.391 2.447 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.644 2.452 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 21 1.268 0.526 -0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.478 -1.376 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.546 0.073 -1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.612 -0.338 -2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.792 -1.246 -1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.116 -0.167 -2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.628 0.303 -0.855 1.00 0.00 H new ATOM 343 N LYS A 22 -0.177 3.729 -3.773 1.00 0.00 N ATOM 344 CA LYS A 22 -1.414 4.194 -4.436 1.00 0.00 C ATOM 345 C LYS A 22 -1.329 4.030 -5.957 1.00 0.00 C ATOM 346 O LYS A 22 -2.282 3.551 -6.569 1.00 0.00 O ATOM 347 CB LYS A 22 -1.681 5.648 -4.009 1.00 0.00 C ATOM 348 CG LYS A 22 -2.934 6.280 -4.638 1.00 0.00 C ATOM 349 CD LYS A 22 -3.094 7.728 -4.148 1.00 0.00 C ATOM 350 CE LYS A 22 -4.271 8.457 -4.813 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.586 8.035 -4.268 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.291 4.468 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.258 3.579 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.779 5.682 -2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.814 6.255 -4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.854 6.262 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.817 5.698 -4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.238 7.727 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.174 8.277 -4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.153 9.532 -4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.250 8.269 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.339 8.616 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.752 7.034 -4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.590 8.159 -3.235 1.00 0.00 H new ATOM 365 N LEU A 23 -0.176 4.349 -6.547 1.00 0.00 N ATOM 366 CA LEU A 23 0.100 4.149 -7.978 1.00 0.00 C ATOM 367 C LEU A 23 0.199 2.656 -8.370 1.00 0.00 C ATOM 368 O LEU A 23 -0.313 2.260 -9.419 1.00 0.00 O ATOM 369 CB LEU A 23 1.380 4.935 -8.329 1.00 0.00 C ATOM 370 CG LEU A 23 1.791 4.893 -9.814 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.735 5.510 -10.734 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.096 5.665 -10.002 1.00 0.00 C ATOM 0 H LEU A 23 0.607 4.760 -6.039 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.738 4.529 -8.562 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.239 5.976 -8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.203 4.544 -7.730 1.00 0.00 H new ATOM 0 HG LEU A 23 1.906 3.843 -10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.076 5.454 -11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.202 4.963 -10.631 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.578 6.553 -10.460 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.388 5.636 -11.052 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.954 6.701 -9.693 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.879 5.210 -9.395 1.00 0.00 H new ATOM 384 N VAL A 24 0.810 1.820 -7.524 1.00 0.00 N ATOM 385 CA VAL A 24 0.984 0.363 -7.732 1.00 0.00 C ATOM 386 C VAL A 24 -0.338 -0.410 -7.625 1.00 0.00 C ATOM 387 O VAL A 24 -0.568 -1.364 -8.370 1.00 0.00 O ATOM 388 CB VAL A 24 1.994 -0.182 -6.694 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.077 -1.713 -6.612 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.409 0.320 -6.996 1.00 0.00 C ATOM 0 H VAL A 24 1.213 2.141 -6.644 1.00 0.00 H new ATOM 0 HA VAL A 24 1.359 0.217 -8.745 1.00 0.00 H new ATOM 0 HB VAL A 24 1.614 0.189 -5.742 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.811 -1.998 -5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.102 -2.116 -6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.378 -2.113 -7.580 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.102 -0.076 -6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.710 -0.016 -7.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.424 1.409 -6.961 1.00 0.00 H new ATOM 400 N CYS A 25 -1.195 -0.013 -6.685 1.00 0.00 N ATOM 401 CA CYS A 25 -2.305 -0.817 -6.161 1.00 0.00 C ATOM 402 C CYS A 25 -3.693 -0.252 -6.514 1.00 0.00 C ATOM 403 O CYS A 25 -4.711 -0.932 -6.350 1.00 0.00 O ATOM 404 CB CYS A 25 -2.086 -0.888 -4.647 1.00 0.00 C ATOM 405 SG CYS A 25 -3.244 -1.887 -3.699 1.00 0.00 S ATOM 0 H CYS A 25 -1.136 0.908 -6.251 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.303 -1.806 -6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.082 -1.272 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.114 0.128 -4.253 1.00 0.00 H new ATOM 410 N LYS A 26 -3.731 0.993 -7.003 1.00 0.00 N ATOM 411 CA LYS A 26 -4.925 1.785 -7.333 1.00 0.00 C ATOM 412 C LYS A 26 -5.885 1.914 -6.140 1.00 0.00 C ATOM 413 O LYS A 26 -6.847 1.156 -5.989 1.00 0.00 O ATOM 414 CB LYS A 26 -5.550 1.274 -8.649 1.00 0.00 C ATOM 415 CG LYS A 26 -5.927 2.431 -9.583 1.00 0.00 C ATOM 416 CD LYS A 26 -7.025 3.345 -9.008 1.00 0.00 C ATOM 417 CE LYS A 26 -7.542 4.365 -10.032 1.00 0.00 C ATOM 418 NZ LYS A 26 -6.508 5.359 -10.430 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.872 1.510 -7.192 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.639 2.819 -7.528 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.846 0.613 -9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.438 0.683 -8.425 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.038 3.027 -9.788 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.265 2.024 -10.536 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.857 2.732 -8.660 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.633 3.875 -8.139 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.892 3.837 -10.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.401 4.889 -9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.912 6.022 -11.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.191 5.885 -9.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.698 4.865 -10.856 1.00 0.00 H new ATOM 432 N CYS A 27 -5.567 2.874 -5.272 1.00 0.00 N ATOM 433 CA CYS A 27 -6.238 3.144 -3.994 1.00 0.00 C ATOM 434 C CYS A 27 -7.050 4.453 -4.036 1.00 0.00 C ATOM 435 O CYS A 27 -6.521 5.469 -4.542 1.00 0.00 O ATOM 436 CB CYS A 27 -5.176 3.143 -2.886 1.00 0.00 C ATOM 437 SG CYS A 27 -4.262 1.591 -2.702 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.208 4.459 -3.559 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.796 3.519 -5.447 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.969 2.362 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.465 3.945 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.661 3.376 -1.938 1.00 0.00 H new