USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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+ 179:sc= 0.963 (180deg=0.962) 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+ 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.984 -7.704 3.225 1.00 0.00 N ATOM 11 CA LEU A 2 6.029 -8.188 2.215 1.00 0.00 C ATOM 12 C LEU A 2 6.183 -7.446 0.865 1.00 0.00 C ATOM 13 O LEU A 2 6.535 -6.261 0.858 1.00 0.00 O ATOM 14 CB LEU A 2 4.589 -8.045 2.752 1.00 0.00 C ATOM 15 CG LEU A 2 4.247 -8.940 3.959 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.855 -8.584 4.481 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.258 -10.428 3.599 1.00 0.00 C ATOM 0 HA LEU A 2 6.245 -9.240 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.425 -7.005 3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.893 -8.270 1.944 1.00 0.00 H new ATOM 0 HG LEU A 2 5.010 -8.763 4.717 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.614 -9.217 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.838 -7.538 4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.119 -8.742 3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.011 -11.018 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.522 -10.619 2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.249 -10.708 3.241 1.00 0.00 H new ATOM 29 N PRO A 3 5.896 -8.101 -0.278 1.00 0.00 N ATOM 30 CA PRO A 3 5.913 -7.473 -1.598 1.00 0.00 C ATOM 31 C PRO A 3 4.679 -6.586 -1.826 1.00 0.00 C ATOM 32 O PRO A 3 3.616 -6.794 -1.230 1.00 0.00 O ATOM 33 CB PRO A 3 5.974 -8.640 -2.589 1.00 0.00 C ATOM 34 CG PRO A 3 5.176 -9.729 -1.873 1.00 0.00 C ATOM 35 CD PRO A 3 5.537 -9.507 -0.403 1.00 0.00 C ATOM 0 HA PRO A 3 6.762 -6.800 -1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.531 -8.379 -3.550 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.000 -8.952 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.105 -9.625 -2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.458 -10.726 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.696 -9.753 0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.367 -10.148 -0.105 1.00 0.00 H new ATOM 43 N ARG A 4 4.787 -5.629 -2.756 1.00 0.00 N ATOM 44 CA ARG A 4 3.735 -4.637 -3.073 1.00 0.00 C ATOM 45 C ARG A 4 2.377 -5.243 -3.456 1.00 0.00 C ATOM 46 O ARG A 4 1.339 -4.677 -3.118 1.00 0.00 O ATOM 47 CB ARG A 4 4.256 -3.623 -4.095 1.00 0.00 C ATOM 48 CG ARG A 4 4.552 -4.191 -5.489 1.00 0.00 C ATOM 49 CD ARG A 4 5.075 -3.054 -6.368 1.00 0.00 C ATOM 50 NE ARG A 4 6.494 -2.737 -6.103 1.00 0.00 N ATOM 51 CZ ARG A 4 7.223 -1.816 -6.710 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.744 -1.071 -7.667 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.463 -1.624 -6.365 1.00 0.00 N ATOM 0 H ARG A 4 5.625 -5.515 -3.326 1.00 0.00 H new ATOM 0 HA ARG A 4 3.515 -4.106 -2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.523 -2.823 -4.195 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.168 -3.172 -3.703 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.289 -4.991 -5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.650 -4.623 -5.923 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.957 -3.327 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.470 -2.163 -6.201 1.00 0.00 H new ATOM 0 HE ARG A 4 6.958 -3.284 -5.378 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.777 -1.189 -7.970 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.336 -0.370 -8.113 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.878 -2.186 -5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.019 -0.912 -6.838 1.00 0.00 H new ATOM 67 N LYS A 5 2.370 -6.432 -4.072 1.00 0.00 N ATOM 68 CA LYS A 5 1.147 -7.174 -4.444 1.00 0.00 C ATOM 69 C LYS A 5 0.374 -7.751 -3.246 1.00 0.00 C ATOM 70 O LYS A 5 -0.839 -7.930 -3.342 1.00 0.00 O ATOM 71 CB LYS A 5 1.485 -8.242 -5.503 1.00 0.00 C ATOM 72 CG LYS A 5 2.370 -9.390 -4.986 1.00 0.00 C ATOM 73 CD LYS A 5 2.721 -10.369 -6.114 1.00 0.00 C ATOM 74 CE LYS A 5 3.588 -11.514 -5.573 1.00 0.00 C ATOM 75 NZ LYS A 5 3.935 -12.488 -6.641 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.228 -6.919 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 5 0.455 -6.454 -4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.556 -8.661 -5.889 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.989 -7.759 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.285 -8.982 -4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.852 -9.921 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.808 -10.771 -6.553 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.253 -9.845 -6.908 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.502 -11.106 -5.140 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.056 -12.026 -4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.521 -13.248 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.063 -12.895 -7.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.464 -12.004 -7.394 1.00 0.00 H new ATOM 89 N ILE A 6 1.048 -7.986 -2.114 1.00 0.00 N ATOM 90 CA ILE A 6 0.428 -8.402 -0.841 1.00 0.00 C ATOM 91 C ILE A 6 0.129 -7.177 0.034 1.00 0.00 C ATOM 92 O ILE A 6 -0.966 -7.075 0.590 1.00 0.00 O ATOM 93 CB ILE A 6 1.297 -9.461 -0.119 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.423 -10.726 -1.003 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.684 -9.819 1.248 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.292 -11.848 -0.420 1.00 0.00 C ATOM 0 H ILE A 6 2.062 -7.891 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.527 -8.883 -1.052 1.00 0.00 H new ATOM 0 HB ILE A 6 2.291 -9.047 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.424 -11.121 -1.188 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.835 -10.435 -1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.307 -10.564 1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.629 -8.924 1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.318 -10.222 1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.316 -12.688 -1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.305 -11.479 -0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.873 -12.176 0.531 1.00 0.00 H new ATOM 108 N LEU A 7 1.041 -6.197 0.090 1.00 0.00 N ATOM 109 CA LEU A 7 0.806 -4.917 0.776 1.00 0.00 C ATOM 110 C LEU A 7 -0.437 -4.188 0.243 1.00 0.00 C ATOM 111 O LEU A 7 -1.115 -3.515 1.012 1.00 0.00 O ATOM 112 CB LEU A 7 2.039 -4.007 0.640 1.00 0.00 C ATOM 113 CG LEU A 7 3.289 -4.466 1.412 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.454 -3.533 1.080 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.072 -4.434 2.927 1.00 0.00 C ATOM 0 H LEU A 7 1.964 -6.268 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 7 0.629 -5.145 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.295 -3.927 -0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.770 -3.007 0.980 1.00 0.00 H new ATOM 0 HG LEU A 7 3.501 -5.492 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.343 -3.853 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.653 -3.566 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.198 -2.514 1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.979 -4.766 3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.834 -3.417 3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.248 -5.097 3.191 1.00 0.00 H new ATOM 127 N CYS A 8 -0.789 -4.370 -1.033 1.00 0.00 N ATOM 128 CA CYS A 8 -1.988 -3.800 -1.651 1.00 0.00 C ATOM 129 C CYS A 8 -3.294 -4.218 -0.943 1.00 0.00 C ATOM 130 O CYS A 8 -4.192 -3.391 -0.758 1.00 0.00 O ATOM 131 CB CYS A 8 -1.990 -4.215 -3.130 1.00 0.00 C ATOM 132 SG CYS A 8 -3.468 -3.764 -4.079 1.00 0.00 S ATOM 0 H CYS A 8 -0.235 -4.931 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.954 -2.715 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.121 -3.768 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.864 -5.296 -3.184 1.00 0.00 H new ATOM 137 N ALA A 9 -3.389 -5.470 -0.477 1.00 0.00 N ATOM 138 CA ALA A 9 -4.551 -5.954 0.271 1.00 0.00 C ATOM 139 C ALA A 9 -4.702 -5.201 1.601 1.00 0.00 C ATOM 140 O ALA A 9 -5.788 -4.764 1.982 1.00 0.00 O ATOM 141 CB ALA A 9 -4.358 -7.453 0.534 1.00 0.00 C ATOM 0 H ALA A 9 -2.662 -6.173 -0.609 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.457 -5.782 -0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.212 -7.838 1.091 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.276 -7.981 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.448 -7.606 1.114 1.00 0.00 H new ATOM 147 N ILE A 10 -3.575 -5.031 2.287 1.00 0.00 N ATOM 148 CA ILE A 10 -3.467 -4.480 3.638 1.00 0.00 C ATOM 149 C ILE A 10 -3.682 -2.963 3.601 1.00 0.00 C ATOM 150 O ILE A 10 -4.428 -2.423 4.414 1.00 0.00 O ATOM 151 CB ILE A 10 -2.092 -4.883 4.219 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.941 -6.428 4.212 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.914 -4.314 5.639 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.519 -6.934 4.454 1.00 0.00 C ATOM 0 H ILE A 10 -2.667 -5.286 1.898 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.240 -4.883 4.292 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.308 -4.460 3.591 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.596 -6.846 4.977 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.289 -6.809 3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.940 -4.609 6.030 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.977 -3.226 5.606 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.698 -4.703 6.288 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.512 -8.024 4.431 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.141 -6.551 3.676 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.171 -6.589 5.428 1.00 0.00 H new ATOM 166 N ALA A 11 -3.101 -2.287 2.610 1.00 0.00 N ATOM 167 CA ALA A 11 -3.158 -0.843 2.423 1.00 0.00 C ATOM 168 C ALA A 11 -4.600 -0.320 2.327 1.00 0.00 C ATOM 169 O ALA A 11 -4.983 0.595 3.059 1.00 0.00 O ATOM 170 CB ALA A 11 -2.347 -0.524 1.161 1.00 0.00 C ATOM 0 H ALA A 11 -2.555 -2.754 1.886 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.734 -0.336 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.362 0.551 0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.317 -0.855 1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.785 -1.041 0.307 1.00 0.00 H new ATOM 176 N LYS A 12 -5.426 -0.944 1.478 1.00 0.00 N ATOM 177 CA LYS A 12 -6.845 -0.591 1.292 1.00 0.00 C ATOM 178 C LYS A 12 -7.763 -1.077 2.426 1.00 0.00 C ATOM 179 O LYS A 12 -8.772 -0.423 2.692 1.00 0.00 O ATOM 180 CB LYS A 12 -7.320 -1.053 -0.098 1.00 0.00 C ATOM 181 CG LYS A 12 -6.501 -0.354 -1.198 1.00 0.00 C ATOM 182 CD LYS A 12 -7.068 -0.478 -2.618 1.00 0.00 C ATOM 183 CE LYS A 12 -7.195 -1.925 -3.106 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.439 -1.969 -4.573 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.125 -1.721 0.890 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.918 0.495 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.213 -2.134 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.379 -0.826 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.418 0.704 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.491 -0.763 -1.191 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.050 -0.005 -2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.426 0.073 -3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.285 -2.475 -2.868 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.013 -2.420 -2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.505 -2.959 -4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.329 -1.477 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.654 -1.501 -5.070 1.00 0.00 H new ATOM 198 N LYS A 13 -7.402 -2.149 3.150 1.00 0.00 N ATOM 199 CA LYS A 13 -8.119 -2.598 4.367 1.00 0.00 C ATOM 200 C LYS A 13 -7.873 -1.694 5.585 1.00 0.00 C ATOM 201 O LYS A 13 -8.813 -1.412 6.330 1.00 0.00 O ATOM 202 CB LYS A 13 -7.759 -4.061 4.684 1.00 0.00 C ATOM 203 CG LYS A 13 -8.475 -5.037 3.738 1.00 0.00 C ATOM 204 CD LYS A 13 -8.006 -6.481 3.978 1.00 0.00 C ATOM 205 CE LYS A 13 -8.608 -7.470 2.969 1.00 0.00 C ATOM 206 NZ LYS A 13 -10.072 -7.657 3.155 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.602 -2.735 2.911 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.185 -2.526 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.681 -4.197 4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.030 -4.288 5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.552 -4.971 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.280 -4.755 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.918 -6.521 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.280 -6.785 4.988 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.417 -7.113 1.957 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.107 -8.433 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.428 -8.333 2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.256 -8.024 4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.557 -6.745 3.035 1.00 0.00 H new ATOM 220 N LYS A 14 -6.637 -1.215 5.779 1.00 0.00 N ATOM 221 CA LYS A 14 -6.238 -0.298 6.872 1.00 0.00 C ATOM 222 C LYS A 14 -6.458 1.187 6.538 1.00 0.00 C ATOM 223 O LYS A 14 -6.450 2.023 7.443 1.00 0.00 O ATOM 224 CB LYS A 14 -4.773 -0.568 7.280 1.00 0.00 C ATOM 225 CG LYS A 14 -4.586 -1.717 8.289 1.00 0.00 C ATOM 226 CD LYS A 14 -5.089 -3.093 7.821 1.00 0.00 C ATOM 227 CE LYS A 14 -4.673 -4.225 8.773 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.347 -4.136 10.097 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.859 -1.458 5.165 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.894 -0.508 7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.196 -0.793 6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.355 0.344 7.707 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.526 -1.799 8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.102 -1.455 9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.176 -3.071 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.699 -3.299 6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.907 -5.185 8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.593 -4.196 8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.032 -4.922 10.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.104 -3.232 10.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.377 -4.191 9.966 1.00 0.00 H new ATOM 242 N GLY A 15 -6.663 1.524 5.263 1.00 0.00 N ATOM 243 CA GLY A 15 -6.871 2.897 4.784 1.00 0.00 C ATOM 244 C GLY A 15 -5.585 3.726 4.650 1.00 0.00 C ATOM 245 O GLY A 15 -5.651 4.958 4.696 1.00 0.00 O ATOM 0 H GLY A 15 -6.690 0.833 4.513 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.366 2.859 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.548 3.408 5.468 1.00 0.00 H new ATOM 249 N LYS A 16 -4.420 3.075 4.505 1.00 0.00 N ATOM 250 CA LYS A 16 -3.100 3.715 4.350 1.00 0.00 C ATOM 251 C LYS A 16 -2.374 3.164 3.117 1.00 0.00 C ATOM 252 O LYS A 16 -1.801 2.077 3.154 1.00 0.00 O ATOM 253 CB LYS A 16 -2.302 3.540 5.655 1.00 0.00 C ATOM 254 CG LYS A 16 -0.979 4.328 5.629 1.00 0.00 C ATOM 255 CD LYS A 16 -0.183 4.207 6.937 1.00 0.00 C ATOM 256 CE LYS A 16 -0.907 4.877 8.113 1.00 0.00 C ATOM 257 NZ LYS A 16 -0.099 4.816 9.360 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.367 2.056 4.492 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.214 4.785 4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.907 3.874 6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.092 2.482 5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.365 3.970 4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.192 5.379 5.436 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.018 3.154 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.799 4.663 6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.118 5.917 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.867 4.387 8.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.619 5.278 10.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.081 3.822 9.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.807 5.305 9.211 1.00 0.00 H new ATOM 271 N CYS A 17 -2.416 3.925 2.025 1.00 0.00 N ATOM 272 CA CYS A 17 -1.865 3.569 0.712 1.00 0.00 C ATOM 273 C CYS A 17 -1.311 4.825 0.013 1.00 0.00 C ATOM 274 O CYS A 17 -2.056 5.785 -0.204 1.00 0.00 O ATOM 275 CB CYS A 17 -2.993 2.940 -0.112 1.00 0.00 C ATOM 276 SG CYS A 17 -2.474 2.283 -1.706 1.00 0.00 S ATOM 0 H CYS A 17 -2.853 4.847 2.028 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.043 2.861 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.445 2.136 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.767 3.689 -0.276 1.00 0.00 H new ATOM 281 N LYS A 18 -0.005 4.849 -0.298 1.00 0.00 N ATOM 282 CA LYS A 18 0.732 6.069 -0.711 1.00 0.00 C ATOM 283 C LYS A 18 1.909 5.775 -1.646 1.00 0.00 C ATOM 284 O LYS A 18 2.264 4.617 -1.865 1.00 0.00 O ATOM 285 CB LYS A 18 1.245 6.820 0.545 1.00 0.00 C ATOM 286 CG LYS A 18 0.143 7.383 1.460 1.00 0.00 C ATOM 287 CD LYS A 18 0.740 8.261 2.569 1.00 0.00 C ATOM 288 CE LYS A 18 -0.377 8.817 3.462 1.00 0.00 C ATOM 289 NZ LYS A 18 0.165 9.704 4.525 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.582 4.015 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 18 0.029 6.687 -1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.868 6.141 1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.884 7.642 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.561 7.968 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.419 6.562 1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.439 7.678 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.306 9.082 2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.089 9.372 2.852 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.923 7.992 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.617 10.062 5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.826 9.167 5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.665 10.504 4.088 1.00 0.00 H new ATOM 303 N GLY A 19 2.508 6.832 -2.201 1.00 0.00 N ATOM 304 CA GLY A 19 3.685 6.754 -3.074 1.00 0.00 C ATOM 305 C GLY A 19 3.427 5.869 -4.303 1.00 0.00 C ATOM 306 O GLY A 19 2.376 6.022 -4.937 1.00 0.00 O ATOM 0 H GLY A 19 2.182 7.787 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.963 7.756 -3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.529 6.357 -2.511 1.00 0.00 H new ATOM 310 N PRO A 20 4.321 4.918 -4.642 1.00 0.00 N ATOM 311 CA PRO A 20 4.081 3.990 -5.745 1.00 0.00 C ATOM 312 C PRO A 20 2.900 3.048 -5.465 1.00 0.00 C ATOM 313 O PRO A 20 2.165 2.718 -6.391 1.00 0.00 O ATOM 314 CB PRO A 20 5.398 3.227 -5.929 1.00 0.00 C ATOM 315 CG PRO A 20 6.023 3.249 -4.535 1.00 0.00 C ATOM 316 CD PRO A 20 5.582 4.603 -3.979 1.00 0.00 C ATOM 0 HA PRO A 20 3.798 4.520 -6.655 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.226 2.208 -6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.042 3.709 -6.665 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.664 2.424 -3.919 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.109 3.165 -4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.454 4.558 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.330 5.370 -4.179 1.00 0.00 H new ATOM 324 N LEU A 21 2.650 2.653 -4.209 1.00 0.00 N ATOM 325 CA LEU A 21 1.598 1.683 -3.875 1.00 0.00 C ATOM 326 C LEU A 21 0.195 2.192 -4.242 1.00 0.00 C ATOM 327 O LEU A 21 -0.620 1.422 -4.743 1.00 0.00 O ATOM 328 CB LEU A 21 1.699 1.303 -2.385 1.00 0.00 C ATOM 329 CG LEU A 21 0.790 0.131 -1.964 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.104 -1.161 -2.714 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.979 -0.149 -0.476 1.00 0.00 C ATOM 0 H LEU A 21 3.168 2.995 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 21 1.756 0.788 -4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.733 1.045 -2.158 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.449 2.176 -1.782 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.231 0.431 -2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.433 -1.950 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.968 -1.003 -3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.136 -1.454 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.337 -0.977 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.020 -0.409 -0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.716 0.740 0.098 1.00 0.00 H new ATOM 343 N LYS A 22 -0.064 3.495 -4.082 1.00 0.00 N ATOM 344 CA LYS A 22 -1.312 4.160 -4.493 1.00 0.00 C ATOM 345 C LYS A 22 -1.600 3.998 -5.984 1.00 0.00 C ATOM 346 O LYS A 22 -2.742 3.732 -6.357 1.00 0.00 O ATOM 347 CB LYS A 22 -1.227 5.633 -4.074 1.00 0.00 C ATOM 348 CG LYS A 22 -2.477 6.440 -4.455 1.00 0.00 C ATOM 349 CD LYS A 22 -2.472 7.825 -3.805 1.00 0.00 C ATOM 350 CE LYS A 22 -1.420 8.755 -4.428 1.00 0.00 C ATOM 351 NZ LYS A 22 -1.494 10.125 -3.854 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.604 4.135 -3.652 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.155 3.684 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.080 5.690 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.352 6.087 -4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.526 6.546 -5.539 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.370 5.896 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.459 8.276 -3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.277 7.723 -2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.425 8.343 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.569 8.803 -5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.770 10.726 -4.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.436 10.527 -4.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.327 10.081 -2.828 1.00 0.00 H new ATOM 365 N LEU A 23 -0.564 4.100 -6.815 1.00 0.00 N ATOM 366 CA LEU A 23 -0.644 3.871 -8.265 1.00 0.00 C ATOM 367 C LEU A 23 -0.753 2.372 -8.621 1.00 0.00 C ATOM 368 O LEU A 23 -1.589 1.992 -9.440 1.00 0.00 O ATOM 369 CB LEU A 23 0.571 4.548 -8.930 1.00 0.00 C ATOM 370 CG LEU A 23 0.618 4.437 -10.467 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.582 5.106 -11.142 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.890 5.106 -10.987 1.00 0.00 C ATOM 0 H LEU A 23 0.373 4.348 -6.498 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.561 4.317 -8.650 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.575 5.603 -8.657 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.481 4.110 -8.521 1.00 0.00 H new ATOM 0 HG LEU A 23 0.598 3.374 -10.709 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.498 4.998 -12.223 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.502 4.632 -10.800 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.601 6.165 -10.884 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.924 5.028 -12.074 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.892 6.157 -10.698 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.762 4.611 -10.560 1.00 0.00 H new ATOM 384 N VAL A 24 0.053 1.516 -7.983 1.00 0.00 N ATOM 385 CA VAL A 24 0.127 0.058 -8.238 1.00 0.00 C ATOM 386 C VAL A 24 -1.167 -0.670 -7.846 1.00 0.00 C ATOM 387 O VAL A 24 -1.620 -1.573 -8.551 1.00 0.00 O ATOM 388 CB VAL A 24 1.324 -0.540 -7.464 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.392 -2.073 -7.506 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.658 -0.017 -8.013 1.00 0.00 C ATOM 0 H VAL A 24 0.695 1.820 -7.251 1.00 0.00 H new ATOM 0 HA VAL A 24 0.264 -0.084 -9.310 1.00 0.00 H new ATOM 0 HB VAL A 24 1.162 -0.225 -6.433 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.259 -2.414 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.485 -2.490 -7.067 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.480 -2.405 -8.540 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.481 -0.455 -7.448 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.752 -0.292 -9.064 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.690 1.068 -7.918 1.00 0.00 H new ATOM 400 N CYS A 25 -1.768 -0.270 -6.725 1.00 0.00 N ATOM 401 CA CYS A 25 -2.927 -0.910 -6.097 1.00 0.00 C ATOM 402 C CYS A 25 -4.257 -0.206 -6.438 1.00 0.00 C ATOM 403 O CYS A 25 -5.341 -0.701 -6.112 1.00 0.00 O ATOM 404 CB CYS A 25 -2.649 -0.895 -4.590 1.00 0.00 C ATOM 405 SG CYS A 25 -3.796 -1.827 -3.562 1.00 0.00 S ATOM 0 H CYS A 25 -1.446 0.546 -6.205 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.051 -1.926 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.645 -1.284 -4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.650 0.141 -4.252 1.00 0.00 H new ATOM 410 N LYS A 26 -4.154 0.966 -7.078 1.00 0.00 N ATOM 411 CA LYS A 26 -5.219 1.934 -7.366 1.00 0.00 C ATOM 412 C LYS A 26 -6.069 2.262 -6.129 1.00 0.00 C ATOM 413 O LYS A 26 -7.209 1.811 -5.987 1.00 0.00 O ATOM 414 CB LYS A 26 -5.998 1.534 -8.636 1.00 0.00 C ATOM 415 CG LYS A 26 -6.182 2.742 -9.570 1.00 0.00 C ATOM 416 CD LYS A 26 -6.902 3.962 -8.961 1.00 0.00 C ATOM 417 CE LYS A 26 -8.316 3.640 -8.458 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.850 4.738 -7.612 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.254 1.286 -7.435 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.766 2.895 -7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.464 0.742 -9.161 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.972 1.132 -8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.199 3.061 -9.917 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.740 2.416 -10.448 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.308 4.350 -8.133 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.961 4.752 -9.709 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.979 3.478 -9.308 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.298 2.712 -7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.762 4.450 -7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.178 4.944 -6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.984 5.590 -8.193 1.00 0.00 H new ATOM 432 N CYS A 27 -5.472 3.039 -5.226 1.00 0.00 N ATOM 433 CA CYS A 27 -6.088 3.509 -3.981 1.00 0.00 C ATOM 434 C CYS A 27 -6.807 4.871 -4.167 1.00 0.00 C ATOM 435 O CYS A 27 -6.838 5.686 -3.217 1.00 0.00 O ATOM 436 CB CYS A 27 -4.999 3.490 -2.895 1.00 0.00 C ATOM 437 SG CYS A 27 -4.239 1.866 -2.615 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.364 5.111 -5.267 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.515 3.371 -5.343 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.894 2.848 -3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.218 4.199 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.433 3.840 -1.958 1.00 0.00 H new