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+ -175:sc= 0.966 (180deg=0.946) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0144) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -178:sc= 1.24 (180deg=1.16) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.575 -7.982 2.707 1.00 0.00 N ATOM 11 CA LEU A 2 5.509 -8.492 1.831 1.00 0.00 C ATOM 12 C LEU A 2 5.780 -8.181 0.342 1.00 0.00 C ATOM 13 O LEU A 2 6.287 -7.096 0.033 1.00 0.00 O ATOM 14 CB LEU A 2 4.152 -7.886 2.245 1.00 0.00 C ATOM 15 CG LEU A 2 3.637 -8.286 3.640 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.343 -7.526 3.932 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.350 -9.785 3.744 1.00 0.00 C ATOM 0 HA LEU A 2 5.485 -9.576 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.234 -6.800 2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.405 -8.176 1.506 1.00 0.00 H new ATOM 0 HG LEU A 2 4.416 -8.038 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.972 -7.804 4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.537 -6.454 3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.596 -7.777 3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.989 -10.018 4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.591 -10.062 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.264 -10.345 3.548 1.00 0.00 H new ATOM 29 N PRO A 3 5.395 -9.071 -0.595 1.00 0.00 N ATOM 30 CA PRO A 3 5.357 -8.760 -2.022 1.00 0.00 C ATOM 31 C PRO A 3 4.200 -7.796 -2.330 1.00 0.00 C ATOM 32 O PRO A 3 3.189 -7.772 -1.617 1.00 0.00 O ATOM 33 CB PRO A 3 5.198 -10.111 -2.723 1.00 0.00 C ATOM 34 CG PRO A 3 4.368 -10.912 -1.722 1.00 0.00 C ATOM 35 CD PRO A 3 4.856 -10.404 -0.364 1.00 0.00 C ATOM 0 HA PRO A 3 6.258 -8.252 -2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.691 -10.012 -3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.161 -10.582 -2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.300 -10.737 -1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.532 -11.984 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.038 -10.373 0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.618 -11.066 0.047 1.00 0.00 H new ATOM 43 N ARG A 4 4.324 -7.014 -3.411 1.00 0.00 N ATOM 44 CA ARG A 4 3.411 -5.896 -3.729 1.00 0.00 C ATOM 45 C ARG A 4 1.938 -6.302 -3.740 1.00 0.00 C ATOM 46 O ARG A 4 1.134 -5.644 -3.089 1.00 0.00 O ATOM 47 CB ARG A 4 3.798 -5.239 -5.069 1.00 0.00 C ATOM 48 CG ARG A 4 5.167 -4.534 -5.079 1.00 0.00 C ATOM 49 CD ARG A 4 5.250 -3.365 -4.087 1.00 0.00 C ATOM 50 NE ARG A 4 6.505 -2.607 -4.259 1.00 0.00 N ATOM 51 CZ ARG A 4 6.842 -1.481 -3.656 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.058 -0.893 -2.796 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.989 -0.918 -3.907 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.067 -7.137 -4.099 1.00 0.00 H new ATOM 0 HA ARG A 4 3.527 -5.170 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.795 -6.004 -5.845 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.030 -4.512 -5.335 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.945 -5.260 -4.842 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.372 -4.165 -6.084 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.398 -2.701 -4.232 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.188 -3.745 -3.067 1.00 0.00 H new ATOM 0 HE ARG A 4 7.185 -2.994 -4.914 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.151 -1.302 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.351 -0.024 -2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.633 -1.346 -4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.244 -0.049 -3.438 1.00 0.00 H new ATOM 67 N LYS A 5 1.576 -7.418 -4.382 1.00 0.00 N ATOM 68 CA LYS A 5 0.173 -7.871 -4.511 1.00 0.00 C ATOM 69 C LYS A 5 -0.500 -8.225 -3.176 1.00 0.00 C ATOM 70 O LYS A 5 -1.725 -8.147 -3.079 1.00 0.00 O ATOM 71 CB LYS A 5 0.088 -9.025 -5.529 1.00 0.00 C ATOM 72 CG LYS A 5 0.809 -10.311 -5.079 1.00 0.00 C ATOM 73 CD LYS A 5 0.793 -11.417 -6.145 1.00 0.00 C ATOM 74 CE LYS A 5 -0.620 -11.965 -6.389 1.00 0.00 C ATOM 75 NZ LYS A 5 -0.615 -13.065 -7.388 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.247 -8.041 -4.832 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.400 -7.022 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.961 -9.255 -5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.515 -8.693 -6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.842 -10.072 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.338 -10.685 -4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.195 -11.025 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.448 -12.230 -5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.037 -12.328 -5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.268 -11.160 -6.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.586 -13.411 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.240 -12.712 -8.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.016 -13.843 -7.045 1.00 0.00 H new ATOM 89 N ILE A 6 0.282 -8.563 -2.146 1.00 0.00 N ATOM 90 CA ILE A 6 -0.206 -8.798 -0.777 1.00 0.00 C ATOM 91 C ILE A 6 -0.187 -7.491 0.024 1.00 0.00 C ATOM 92 O ILE A 6 -1.184 -7.147 0.660 1.00 0.00 O ATOM 93 CB ILE A 6 0.591 -9.929 -0.090 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.480 -11.236 -0.912 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.064 -10.134 1.342 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.260 -12.425 -0.341 1.00 0.00 C ATOM 0 H ILE A 6 1.291 -8.684 -2.239 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.242 -9.135 -0.822 1.00 0.00 H new ATOM 0 HB ILE A 6 1.644 -9.651 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.572 -11.512 -0.987 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.832 -11.042 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.627 -10.932 1.826 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.183 -9.211 1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.991 -10.404 1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.121 -13.294 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.320 -12.175 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.894 -12.653 0.660 1.00 0.00 H new ATOM 108 N LEU A 7 0.898 -6.712 -0.065 1.00 0.00 N ATOM 109 CA LEU A 7 1.007 -5.386 0.557 1.00 0.00 C ATOM 110 C LEU A 7 -0.137 -4.449 0.125 1.00 0.00 C ATOM 111 O LEU A 7 -0.640 -3.676 0.939 1.00 0.00 O ATOM 112 CB LEU A 7 2.383 -4.799 0.188 1.00 0.00 C ATOM 113 CG LEU A 7 2.686 -3.414 0.791 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.720 -3.438 2.320 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.045 -2.929 0.285 1.00 0.00 C ATOM 0 H LEU A 7 1.736 -6.988 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 7 0.920 -5.485 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.156 -5.496 0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.451 -4.728 -0.898 1.00 0.00 H new ATOM 0 HG LEU A 7 1.885 -2.744 0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.937 -2.438 2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.753 -3.766 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.494 -4.128 2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.263 -1.949 0.710 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.819 -3.635 0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.024 -2.857 -0.802 1.00 0.00 H new ATOM 127 N CYS A 8 -0.604 -4.570 -1.120 1.00 0.00 N ATOM 128 CA CYS A 8 -1.727 -3.802 -1.665 1.00 0.00 C ATOM 129 C CYS A 8 -3.057 -4.085 -0.946 1.00 0.00 C ATOM 130 O CYS A 8 -3.892 -3.185 -0.845 1.00 0.00 O ATOM 131 CB CYS A 8 -1.865 -4.102 -3.167 1.00 0.00 C ATOM 132 SG CYS A 8 -0.597 -3.413 -4.269 1.00 0.00 S ATOM 0 H CYS A 8 -0.202 -5.221 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.507 -2.747 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.873 -5.184 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.836 -3.734 -3.497 1.00 0.00 H new ATOM 137 N ALA A 9 -3.259 -5.293 -0.409 1.00 0.00 N ATOM 138 CA ALA A 9 -4.446 -5.617 0.379 1.00 0.00 C ATOM 139 C ALA A 9 -4.373 -4.945 1.759 1.00 0.00 C ATOM 140 O ALA A 9 -5.323 -4.288 2.180 1.00 0.00 O ATOM 141 CB ALA A 9 -4.586 -7.141 0.471 1.00 0.00 C ATOM 0 H ALA A 9 -2.605 -6.069 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.340 -5.227 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.470 -7.390 1.058 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.686 -7.558 -0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.702 -7.559 0.952 1.00 0.00 H new ATOM 147 N ILE A 10 -3.213 -5.021 2.422 1.00 0.00 N ATOM 148 CA ILE A 10 -2.955 -4.363 3.715 1.00 0.00 C ATOM 149 C ILE A 10 -3.130 -2.842 3.596 1.00 0.00 C ATOM 150 O ILE A 10 -3.825 -2.228 4.407 1.00 0.00 O ATOM 151 CB ILE A 10 -1.536 -4.714 4.226 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.226 -6.229 4.208 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.310 -4.142 5.636 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.188 -7.122 5.004 1.00 0.00 C ATOM 0 H ILE A 10 -2.413 -5.549 2.073 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.682 -4.731 4.439 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.842 -4.249 3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.222 -6.567 3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.218 -6.378 4.596 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.307 -4.400 5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.417 -3.058 5.610 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.045 -4.563 6.322 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.873 -8.162 4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.178 -6.824 6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.197 -7.015 4.606 1.00 0.00 H new ATOM 166 N ALA A 11 -2.563 -2.243 2.544 1.00 0.00 N ATOM 167 CA ALA A 11 -2.595 -0.805 2.285 1.00 0.00 C ATOM 168 C ALA A 11 -4.023 -0.248 2.149 1.00 0.00 C ATOM 169 O ALA A 11 -4.290 0.874 2.588 1.00 0.00 O ATOM 170 CB ALA A 11 -1.778 -0.548 1.010 1.00 0.00 C ATOM 0 H ALA A 11 -2.054 -2.764 1.829 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.164 -0.282 3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.780 0.519 0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.752 -0.885 1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.221 -1.095 0.178 1.00 0.00 H new ATOM 176 N LYS A 12 -4.943 -1.032 1.568 1.00 0.00 N ATOM 177 CA LYS A 12 -6.353 -0.661 1.351 1.00 0.00 C ATOM 178 C LYS A 12 -7.273 -1.056 2.512 1.00 0.00 C ATOM 179 O LYS A 12 -8.229 -0.330 2.792 1.00 0.00 O ATOM 180 CB LYS A 12 -6.821 -1.227 -0.003 1.00 0.00 C ATOM 181 CG LYS A 12 -6.092 -0.507 -1.150 1.00 0.00 C ATOM 182 CD LYS A 12 -6.555 -0.898 -2.559 1.00 0.00 C ATOM 183 CE LYS A 12 -6.201 -2.340 -2.935 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.413 -2.576 -4.387 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.723 -1.967 1.226 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.418 0.427 1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.621 -2.298 -0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.898 -1.099 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.224 0.568 -1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.024 -0.709 -1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.635 -0.766 -2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.104 -0.220 -3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.161 -2.543 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.813 -3.032 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.248 -3.580 -4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.389 -2.323 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.750 -1.991 -4.934 1.00 0.00 H new ATOM 198 N LYS A 13 -6.955 -2.127 3.252 1.00 0.00 N ATOM 199 CA LYS A 13 -7.661 -2.528 4.489 1.00 0.00 C ATOM 200 C LYS A 13 -7.406 -1.561 5.655 1.00 0.00 C ATOM 201 O LYS A 13 -8.332 -1.272 6.415 1.00 0.00 O ATOM 202 CB LYS A 13 -7.278 -3.969 4.872 1.00 0.00 C ATOM 203 CG LYS A 13 -7.955 -4.999 3.946 1.00 0.00 C ATOM 204 CD LYS A 13 -7.449 -6.432 4.166 1.00 0.00 C ATOM 205 CE LYS A 13 -7.808 -6.967 5.560 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.405 -8.388 5.724 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.188 -2.753 3.008 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.730 -2.485 4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.196 -4.086 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.568 -4.161 5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.032 -4.972 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.782 -4.714 2.908 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.876 -7.087 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.367 -6.457 4.037 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.317 -6.360 6.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.882 -6.872 5.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.663 -8.714 6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.893 -8.971 5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.377 -8.474 5.596 1.00 0.00 H new ATOM 220 N LYS A 14 -6.183 -1.026 5.778 1.00 0.00 N ATOM 221 CA LYS A 14 -5.811 -0.002 6.782 1.00 0.00 C ATOM 222 C LYS A 14 -6.082 1.441 6.323 1.00 0.00 C ATOM 223 O LYS A 14 -6.068 2.353 7.150 1.00 0.00 O ATOM 224 CB LYS A 14 -4.336 -0.180 7.206 1.00 0.00 C ATOM 225 CG LYS A 14 -4.114 -1.215 8.325 1.00 0.00 C ATOM 226 CD LYS A 14 -4.374 -2.676 7.923 1.00 0.00 C ATOM 227 CE LYS A 14 -4.169 -3.657 9.090 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.762 -3.703 9.575 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.406 -1.294 5.174 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.459 -0.164 7.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.753 -0.476 6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.947 0.783 7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.087 -1.129 8.679 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.763 -0.964 9.164 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.394 -2.770 7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.708 -2.947 7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.822 -3.372 9.915 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.471 -4.656 8.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.677 -4.417 10.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.131 -3.952 8.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.494 -2.771 9.951 1.00 0.00 H new ATOM 242 N GLY A 15 -6.304 1.668 5.023 1.00 0.00 N ATOM 243 CA GLY A 15 -6.448 3.010 4.433 1.00 0.00 C ATOM 244 C GLY A 15 -5.135 3.809 4.373 1.00 0.00 C ATOM 245 O GLY A 15 -5.155 5.038 4.280 1.00 0.00 O ATOM 0 H GLY A 15 -6.390 0.916 4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.848 2.911 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.179 3.574 5.012 1.00 0.00 H new ATOM 249 N LYS A 16 -3.992 3.114 4.451 1.00 0.00 N ATOM 250 CA LYS A 16 -2.628 3.672 4.467 1.00 0.00 C ATOM 251 C LYS A 16 -2.145 4.150 3.090 1.00 0.00 C ATOM 252 O LYS A 16 -1.315 5.054 2.996 1.00 0.00 O ATOM 253 CB LYS A 16 -1.716 2.580 5.061 1.00 0.00 C ATOM 254 CG LYS A 16 -0.224 2.933 5.040 1.00 0.00 C ATOM 255 CD LYS A 16 0.618 1.840 5.707 1.00 0.00 C ATOM 256 CE LYS A 16 2.093 2.135 5.422 1.00 0.00 C ATOM 257 NZ LYS A 16 2.993 1.149 6.077 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.991 2.096 4.508 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.605 4.576 5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.019 2.389 6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.867 1.654 4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.105 3.070 4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.065 3.881 5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.434 1.821 6.781 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.344 0.859 5.319 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.264 2.123 4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.337 3.138 5.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.982 1.384 5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.849 1.178 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.778 0.195 5.724 1.00 0.00 H new ATOM 271 N CYS A 17 -2.654 3.524 2.035 1.00 0.00 N ATOM 272 CA CYS A 17 -2.188 3.637 0.659 1.00 0.00 C ATOM 273 C CYS A 17 -2.223 5.075 0.102 1.00 0.00 C ATOM 274 O CYS A 17 -3.292 5.672 -0.054 1.00 0.00 O ATOM 275 CB CYS A 17 -3.064 2.723 -0.191 1.00 0.00 C ATOM 276 SG CYS A 17 -2.355 2.355 -1.798 1.00 0.00 S ATOM 0 H CYS A 17 -3.447 2.889 2.122 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.138 3.345 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.233 1.790 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.038 3.191 -0.330 1.00 0.00 H new ATOM 281 N LYS A 18 -1.039 5.607 -0.226 1.00 0.00 N ATOM 282 CA LYS A 18 -0.809 6.980 -0.727 1.00 0.00 C ATOM 283 C LYS A 18 0.382 7.047 -1.687 1.00 0.00 C ATOM 284 O LYS A 18 1.185 6.115 -1.752 1.00 0.00 O ATOM 285 CB LYS A 18 -0.569 7.933 0.469 1.00 0.00 C ATOM 286 CG LYS A 18 -1.830 8.217 1.306 1.00 0.00 C ATOM 287 CD LYS A 18 -1.577 9.196 2.461 1.00 0.00 C ATOM 288 CE LYS A 18 -0.661 8.587 3.533 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.491 9.503 4.692 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.173 5.074 -0.148 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.697 7.287 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.195 7.502 1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.174 8.877 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.606 8.623 0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.210 7.279 1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.125 10.108 2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.528 9.479 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.079 7.640 3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.313 8.366 3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.133 9.060 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.069 10.397 4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.418 9.694 5.123 1.00 0.00 H new ATOM 303 N GLY A 19 0.496 8.155 -2.426 1.00 0.00 N ATOM 304 CA GLY A 19 1.673 8.494 -3.237 1.00 0.00 C ATOM 305 C GLY A 19 2.078 7.383 -4.221 1.00 0.00 C ATOM 306 O GLY A 19 1.213 6.866 -4.937 1.00 0.00 O ATOM 0 H GLY A 19 -0.242 8.857 -2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.469 9.407 -3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.512 8.706 -2.575 1.00 0.00 H new ATOM 310 N PRO A 20 3.360 6.963 -4.251 1.00 0.00 N ATOM 311 CA PRO A 20 3.821 5.867 -5.102 1.00 0.00 C ATOM 312 C PRO A 20 3.055 4.554 -4.891 1.00 0.00 C ATOM 313 O PRO A 20 2.781 3.858 -5.864 1.00 0.00 O ATOM 314 CB PRO A 20 5.312 5.695 -4.784 1.00 0.00 C ATOM 315 CG PRO A 20 5.732 7.084 -4.311 1.00 0.00 C ATOM 316 CD PRO A 20 4.494 7.561 -3.557 1.00 0.00 C ATOM 0 HA PRO A 20 3.643 6.113 -6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.475 4.941 -4.014 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.877 5.381 -5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.610 7.045 -3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.977 7.741 -5.146 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.525 7.247 -2.514 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.427 8.649 -3.561 1.00 0.00 H new ATOM 324 N LEU A 21 2.648 4.223 -3.658 1.00 0.00 N ATOM 325 CA LEU A 21 1.929 2.975 -3.363 1.00 0.00 C ATOM 326 C LEU A 21 0.500 2.983 -3.928 1.00 0.00 C ATOM 327 O LEU A 21 0.064 1.993 -4.509 1.00 0.00 O ATOM 328 CB LEU A 21 1.951 2.724 -1.843 1.00 0.00 C ATOM 329 CG LEU A 21 1.452 1.328 -1.417 1.00 0.00 C ATOM 330 CD1 LEU A 21 2.356 0.208 -1.930 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.433 1.237 0.108 1.00 0.00 C ATOM 0 H LEU A 21 2.807 4.810 -2.839 1.00 0.00 H new ATOM 0 HA LEU A 21 2.438 2.150 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.970 2.858 -1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.337 3.480 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 21 0.456 1.204 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.963 -0.755 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.389 0.237 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.362 0.342 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.080 0.251 0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.440 1.396 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.765 1.999 0.510 1.00 0.00 H new ATOM 343 N LYS A 22 -0.198 4.122 -3.859 1.00 0.00 N ATOM 344 CA LYS A 22 -1.511 4.349 -4.509 1.00 0.00 C ATOM 345 C LYS A 22 -1.423 4.143 -6.020 1.00 0.00 C ATOM 346 O LYS A 22 -2.312 3.534 -6.615 1.00 0.00 O ATOM 347 CB LYS A 22 -2.017 5.752 -4.126 1.00 0.00 C ATOM 348 CG LYS A 22 -3.292 6.203 -4.858 1.00 0.00 C ATOM 349 CD LYS A 22 -3.712 7.595 -4.364 1.00 0.00 C ATOM 350 CE LYS A 22 -4.864 8.201 -5.179 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.187 7.649 -4.795 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.134 4.935 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.235 3.615 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.205 5.774 -3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.226 6.475 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.116 6.227 -5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.095 5.487 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.011 7.528 -3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.853 8.264 -4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.872 9.282 -5.042 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.691 8.016 -6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.925 8.066 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.181 6.616 -4.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.383 7.878 -3.800 1.00 0.00 H new ATOM 365 N LEU A 23 -0.305 4.559 -6.611 1.00 0.00 N ATOM 366 CA LEU A 23 0.033 4.344 -8.022 1.00 0.00 C ATOM 367 C LEU A 23 0.350 2.875 -8.394 1.00 0.00 C ATOM 368 O LEU A 23 0.309 2.528 -9.575 1.00 0.00 O ATOM 369 CB LEU A 23 1.211 5.280 -8.385 1.00 0.00 C ATOM 370 CG LEU A 23 0.990 6.233 -9.575 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.673 5.503 -10.881 1.00 0.00 C ATOM 372 CD2 LEU A 23 -0.119 7.249 -9.290 1.00 0.00 C ATOM 0 H LEU A 23 0.417 5.073 -6.106 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.854 4.582 -8.609 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.453 5.880 -7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.084 4.663 -8.600 1.00 0.00 H new ATOM 0 HG LEU A 23 1.939 6.754 -9.701 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.528 6.231 -11.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.501 4.842 -11.138 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.236 4.915 -10.758 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.244 7.903 -10.153 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.053 6.723 -9.095 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.150 7.846 -8.419 1.00 0.00 H new ATOM 384 N VAL A 24 0.633 2.000 -7.419 1.00 0.00 N ATOM 385 CA VAL A 24 0.949 0.572 -7.630 1.00 0.00 C ATOM 386 C VAL A 24 -0.304 -0.271 -7.406 1.00 0.00 C ATOM 387 O VAL A 24 -0.609 -1.188 -8.169 1.00 0.00 O ATOM 388 CB VAL A 24 2.075 0.134 -6.665 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.291 -1.383 -6.616 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.406 0.786 -7.049 1.00 0.00 C ATOM 0 H VAL A 24 0.650 2.268 -6.435 1.00 0.00 H new ATOM 0 HA VAL A 24 1.292 0.425 -8.654 1.00 0.00 H new ATOM 0 HB VAL A 24 1.745 0.462 -5.679 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.096 -1.614 -5.918 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.374 -1.871 -6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.557 -1.745 -7.609 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.183 0.463 -6.356 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.677 0.490 -8.062 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.307 1.870 -7.003 1.00 0.00 H new ATOM 400 N CYS A 25 -1.036 0.073 -6.351 1.00 0.00 N ATOM 401 CA CYS A 25 -2.097 -0.712 -5.756 1.00 0.00 C ATOM 402 C CYS A 25 -3.518 -0.234 -6.124 1.00 0.00 C ATOM 403 O CYS A 25 -4.499 -0.871 -5.726 1.00 0.00 O ATOM 404 CB CYS A 25 -1.814 -0.624 -4.260 1.00 0.00 C ATOM 405 SG CYS A 25 -0.341 -1.490 -3.659 1.00 0.00 S ATOM 0 H CYS A 25 -0.891 0.958 -5.866 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.095 -1.736 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.723 0.429 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.680 -1.015 -3.726 1.00 0.00 H new ATOM 410 N LYS A 26 -3.627 0.872 -6.879 1.00 0.00 N ATOM 411 CA LYS A 26 -4.868 1.490 -7.394 1.00 0.00 C ATOM 412 C LYS A 26 -5.895 1.727 -6.288 1.00 0.00 C ATOM 413 O LYS A 26 -7.010 1.200 -6.286 1.00 0.00 O ATOM 414 CB LYS A 26 -5.376 0.733 -8.635 1.00 0.00 C ATOM 415 CG LYS A 26 -4.377 0.883 -9.794 1.00 0.00 C ATOM 416 CD LYS A 26 -4.494 2.233 -10.521 1.00 0.00 C ATOM 417 CE LYS A 26 -3.202 2.506 -11.298 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.313 3.726 -12.141 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.799 1.394 -7.166 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.650 2.497 -7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.512 -0.322 -8.396 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.350 1.120 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.363 0.771 -9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.537 0.077 -10.510 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.345 2.219 -11.202 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.674 3.032 -9.801 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.374 2.622 -10.598 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.969 1.648 -11.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.420 3.878 -12.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.087 3.606 -12.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.511 4.549 -11.536 1.00 0.00 H new ATOM 432 N CYS A 27 -5.430 2.510 -5.319 1.00 0.00 N ATOM 433 CA CYS A 27 -6.114 2.824 -4.060 1.00 0.00 C ATOM 434 C CYS A 27 -7.063 4.036 -4.177 1.00 0.00 C ATOM 435 O CYS A 27 -6.754 4.974 -4.948 1.00 0.00 O ATOM 436 CB CYS A 27 -5.060 2.987 -2.957 1.00 0.00 C ATOM 437 SG CYS A 27 -3.937 1.579 -2.792 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.105 4.051 -3.484 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.521 2.967 -5.390 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.772 1.996 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.474 3.883 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.567 3.146 -2.006 1.00 0.00 H new