USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 175 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 ARG N :NH3+ 161:sc= 0 (180deg=-0.445) USER MOD Single : A 2 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.066) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.24! X(o=-3.2!,f=-2.9) USER MOD Single : A 9 ASN : amide:sc= -1.04 X(o=-1,f=-1.2) USER MOD Single : A 12 MET CE :methyl -128:sc= -4.84! (180deg=-8.69!) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.25 (180deg=-3.48!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.268 15.569 -4.588 1.00 0.00 N ATOM 2 CA ARG A 1 3.144 14.702 -5.042 1.00 0.00 C ATOM 3 C ARG A 1 2.891 13.579 -4.037 1.00 0.00 C ATOM 4 O ARG A 1 3.133 13.723 -2.854 1.00 0.00 O ATOM 5 CB ARG A 1 3.581 14.149 -6.401 1.00 0.00 C ATOM 6 CG ARG A 1 4.871 13.356 -6.244 1.00 0.00 C ATOM 7 CD ARG A 1 4.952 12.327 -7.365 1.00 0.00 C ATOM 8 NE ARG A 1 5.186 13.126 -8.596 1.00 0.00 N ATOM 9 CZ ARG A 1 4.694 12.727 -9.738 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.433 12.399 -9.826 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.462 12.656 -10.791 1.00 0.00 N ATOM 0 H1 ARG A 1 4.638 16.110 -5.396 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.926 16.227 -3.859 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.026 14.976 -4.192 1.00 0.00 H new ATOM 0 HA ARG A 1 2.207 15.253 -5.122 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.799 13.511 -6.813 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.730 14.967 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.732 14.024 -6.281 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.894 12.860 -5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.762 11.618 -7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.031 11.748 -7.438 1.00 0.00 H new ATOM 0 HE ARG A 1 5.731 13.987 -8.549 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.833 12.455 -9.003 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.048 12.087 -10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.447 12.912 -10.722 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.077 12.344 -11.683 1.00 0.00 H new ATOM 27 N GLN A 2 2.367 12.483 -4.496 1.00 0.00 N ATOM 28 CA GLN A 2 2.045 11.360 -3.585 1.00 0.00 C ATOM 29 C GLN A 2 2.884 10.127 -3.919 1.00 0.00 C ATOM 30 O GLN A 2 4.071 10.212 -4.163 1.00 0.00 O ATOM 31 CB GLN A 2 0.563 11.111 -3.860 1.00 0.00 C ATOM 32 CG GLN A 2 -0.205 12.431 -3.764 1.00 0.00 C ATOM 33 CD GLN A 2 -0.597 12.677 -2.314 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.310 13.719 -1.759 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.248 11.752 -1.674 1.00 0.00 N ATOM 0 H GLN A 2 2.145 12.316 -5.478 1.00 0.00 H new ATOM 0 HA GLN A 2 2.255 11.579 -2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.435 10.675 -4.851 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.165 10.394 -3.142 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.411 13.252 -4.131 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.095 12.395 -4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.487 10.879 -2.144 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.520 11.899 -0.702 1.00 0.00 H new ATOM 44 N ILE A 3 2.266 8.988 -3.891 1.00 0.00 N ATOM 45 CA ILE A 3 2.963 7.709 -4.155 1.00 0.00 C ATOM 46 C ILE A 3 3.908 7.375 -2.986 1.00 0.00 C ATOM 47 O ILE A 3 4.941 6.759 -3.155 1.00 0.00 O ATOM 48 CB ILE A 3 3.706 7.821 -5.493 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.728 7.505 -6.631 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.837 6.785 -5.550 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.385 8.188 -6.380 1.00 0.00 C ATOM 0 H ILE A 3 1.271 8.888 -3.689 1.00 0.00 H new ATOM 0 HA ILE A 3 2.249 6.889 -4.230 1.00 0.00 H new ATOM 0 HB ILE A 3 4.112 8.828 -5.591 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.143 7.842 -7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.587 6.427 -6.709 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.360 6.870 -6.502 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.537 6.965 -4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.418 5.783 -5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.700 7.955 -7.196 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.965 7.830 -5.440 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.530 9.267 -6.325 1.00 0.00 H new ATOM 63 N LYS A 4 3.536 7.724 -1.787 1.00 0.00 N ATOM 64 CA LYS A 4 4.400 7.358 -0.625 1.00 0.00 C ATOM 65 C LYS A 4 3.640 6.344 0.209 1.00 0.00 C ATOM 66 O LYS A 4 4.150 5.316 0.605 1.00 0.00 O ATOM 67 CB LYS A 4 4.672 8.621 0.206 1.00 0.00 C ATOM 68 CG LYS A 4 3.892 9.805 -0.334 1.00 0.00 C ATOM 69 CD LYS A 4 4.634 10.338 -1.547 1.00 0.00 C ATOM 70 CE LYS A 4 5.886 11.052 -1.059 1.00 0.00 C ATOM 71 NZ LYS A 4 6.757 11.179 -2.260 1.00 0.00 N ATOM 0 H LYS A 4 2.685 8.239 -1.560 1.00 0.00 H new ATOM 0 HA LYS A 4 5.350 6.938 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.397 8.443 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.738 8.847 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.881 9.503 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.799 10.580 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.899 9.522 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.000 11.023 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.644 12.030 -0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.381 10.484 -0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.640 11.663 -1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.977 10.233 -2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.263 11.731 -2.990 1.00 0.00 H new ATOM 85 N ILE A 5 2.402 6.645 0.453 1.00 0.00 N ATOM 86 CA ILE A 5 1.536 5.742 1.236 1.00 0.00 C ATOM 87 C ILE A 5 0.301 5.365 0.410 1.00 0.00 C ATOM 88 O ILE A 5 -0.439 4.470 0.752 1.00 0.00 O ATOM 89 CB ILE A 5 1.150 6.557 2.468 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.426 7.839 2.037 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.406 6.923 3.261 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.993 7.491 1.587 1.00 0.00 C ATOM 0 H ILE A 5 1.946 7.500 0.134 1.00 0.00 H new ATOM 0 HA ILE A 5 2.026 4.807 1.509 1.00 0.00 H new ATOM 0 HB ILE A 5 0.487 5.961 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.394 8.548 2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.969 8.322 1.225 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.125 7.505 4.139 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.915 6.012 3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.074 7.513 2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.511 8.400 1.280 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.949 6.797 0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.533 7.027 2.412 1.00 0.00 H new ATOM 104 N TRP A 6 0.086 6.060 -0.669 1.00 0.00 N ATOM 105 CA TRP A 6 -1.067 5.814 -1.558 1.00 0.00 C ATOM 106 C TRP A 6 -1.344 4.325 -1.755 1.00 0.00 C ATOM 107 O TRP A 6 -1.964 3.683 -0.933 1.00 0.00 O ATOM 108 CB TRP A 6 -0.607 6.473 -2.866 1.00 0.00 C ATOM 109 CG TRP A 6 0.669 5.829 -3.359 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.819 5.615 -2.654 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.912 5.283 -4.676 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.745 5.015 -3.491 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.225 4.780 -4.743 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.111 5.198 -5.799 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.724 4.210 -5.907 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.596 4.617 -6.983 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.909 4.124 -7.034 1.00 0.00 C ATOM 0 H TRP A 6 0.692 6.820 -0.978 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.003 6.209 -1.163 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.386 6.378 -3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.446 7.539 -2.707 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.979 5.871 -1.617 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.697 4.776 -3.213 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.898 5.582 -5.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.737 3.836 -5.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.041 4.550 -7.853 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.286 3.680 -7.943 1.00 0.00 H new ATOM 128 N PHE A 7 -0.884 3.772 -2.838 1.00 0.00 N ATOM 129 CA PHE A 7 -1.095 2.344 -3.099 1.00 0.00 C ATOM 130 C PHE A 7 -0.540 1.526 -1.934 1.00 0.00 C ATOM 131 O PHE A 7 -0.806 0.356 -1.811 1.00 0.00 O ATOM 132 CB PHE A 7 -0.379 2.111 -4.434 1.00 0.00 C ATOM 133 CG PHE A 7 1.118 2.002 -4.291 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.782 2.495 -3.165 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.845 1.404 -5.324 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.167 2.390 -3.078 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.231 1.297 -5.236 1.00 0.00 C ATOM 138 CZ PHE A 7 3.896 1.791 -4.113 1.00 0.00 C ATOM 0 H PHE A 7 -0.362 4.267 -3.561 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.138 2.038 -3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.762 1.198 -4.890 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.614 2.930 -5.114 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.222 2.956 -2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.330 1.023 -6.194 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.682 2.772 -2.209 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.790 0.833 -6.035 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.971 1.712 -4.042 1.00 0.00 H new ATOM 148 N GLN A 8 0.178 2.165 -1.036 1.00 0.00 N ATOM 149 CA GLN A 8 0.677 1.461 0.157 1.00 0.00 C ATOM 150 C GLN A 8 -0.546 1.228 1.025 1.00 0.00 C ATOM 151 O GLN A 8 -0.704 0.204 1.658 1.00 0.00 O ATOM 152 CB GLN A 8 1.661 2.433 0.804 1.00 0.00 C ATOM 153 CG GLN A 8 1.383 2.538 2.296 1.00 0.00 C ATOM 154 CD GLN A 8 1.678 1.205 2.984 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.780 0.698 2.911 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.725 0.614 3.651 1.00 0.00 N ATOM 0 H GLN A 8 0.433 3.151 -1.093 1.00 0.00 H new ATOM 0 HA GLN A 8 1.173 0.508 -0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.683 2.092 0.639 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.574 3.415 0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.998 3.325 2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.342 2.818 2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.198 1.043 3.710 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.903 -0.277 4.114 1.00 0.00 H new ATOM 165 N ASN A 9 -1.442 2.182 1.007 1.00 0.00 N ATOM 166 CA ASN A 9 -2.699 2.033 1.785 1.00 0.00 C ATOM 167 C ASN A 9 -3.597 1.047 1.058 1.00 0.00 C ATOM 168 O ASN A 9 -4.415 0.375 1.641 1.00 0.00 O ATOM 169 CB ASN A 9 -3.319 3.419 1.835 1.00 0.00 C ATOM 170 CG ASN A 9 -2.743 4.206 3.008 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.441 4.517 3.952 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.491 4.541 2.984 1.00 0.00 N ATOM 0 H ASN A 9 -1.354 3.055 0.487 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.539 1.654 2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.125 3.947 0.902 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.401 3.339 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.089 5.068 3.760 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.908 4.278 2.190 1.00 0.00 H new ATOM 179 N ARG A 10 -3.393 0.924 -0.208 1.00 0.00 N ATOM 180 CA ARG A 10 -4.148 -0.069 -1.005 1.00 0.00 C ATOM 181 C ARG A 10 -3.311 -1.348 -0.967 1.00 0.00 C ATOM 182 O ARG A 10 -3.763 -2.435 -1.270 1.00 0.00 O ATOM 183 CB ARG A 10 -4.219 0.569 -2.391 1.00 0.00 C ATOM 184 CG ARG A 10 -3.220 -0.085 -3.356 1.00 0.00 C ATOM 185 CD ARG A 10 -3.331 0.579 -4.727 1.00 0.00 C ATOM 186 NE ARG A 10 -4.551 -0.013 -5.344 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.445 -0.781 -6.392 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.878 -0.329 -7.477 1.00 0.00 N ATOM 189 NH2 ARG A 10 -4.906 -2.001 -6.357 1.00 0.00 N ATOM 0 H ARG A 10 -2.722 1.479 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.152 -0.319 -0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.229 0.471 -2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.009 1.636 -2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.205 0.017 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.423 -1.153 -3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.421 1.661 -4.635 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.447 0.383 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.470 0.183 -4.946 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.518 0.625 -7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.795 -0.930 -8.297 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.350 -2.354 -5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.823 -2.601 -7.177 1.00 0.00 H new ATOM 203 N ARG A 11 -2.082 -1.187 -0.548 1.00 0.00 N ATOM 204 CA ARG A 11 -1.144 -2.322 -0.411 1.00 0.00 C ATOM 205 C ARG A 11 -1.406 -2.987 0.916 1.00 0.00 C ATOM 206 O ARG A 11 -1.497 -4.190 1.018 1.00 0.00 O ATOM 207 CB ARG A 11 0.242 -1.674 -0.390 1.00 0.00 C ATOM 208 CG ARG A 11 1.216 -2.493 -1.226 1.00 0.00 C ATOM 209 CD ARG A 11 2.646 -2.120 -0.838 1.00 0.00 C ATOM 210 NE ARG A 11 2.791 -0.704 -1.274 1.00 0.00 N ATOM 211 CZ ARG A 11 3.918 -0.077 -1.079 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.197 0.414 0.097 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.769 0.056 -2.059 1.00 0.00 N ATOM 0 H ARG A 11 -1.686 -0.283 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.241 -3.064 -1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.183 -0.657 -0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.603 -1.602 0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.048 -3.558 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.053 -2.303 -2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.806 -2.224 0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.373 -2.764 -1.333 1.00 0.00 H new ATOM 0 HE ARG A 11 2.011 -0.225 -1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.534 0.308 0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.078 0.904 0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.553 -0.330 -2.978 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.650 0.546 -1.906 1.00 0.00 H new ATOM 227 N MET A 12 -1.547 -2.192 1.938 1.00 0.00 N ATOM 228 CA MET A 12 -1.825 -2.758 3.271 1.00 0.00 C ATOM 229 C MET A 12 -3.034 -3.692 3.156 1.00 0.00 C ATOM 230 O MET A 12 -3.180 -4.659 3.877 1.00 0.00 O ATOM 231 CB MET A 12 -2.112 -1.548 4.151 1.00 0.00 C ATOM 232 CG MET A 12 -3.461 -0.974 3.789 1.00 0.00 C ATOM 233 SD MET A 12 -3.754 0.532 4.755 1.00 0.00 S ATOM 234 CE MET A 12 -5.452 0.850 4.213 1.00 0.00 C ATOM 0 H MET A 12 -1.480 -1.175 1.901 1.00 0.00 H new ATOM 0 HA MET A 12 -1.008 -3.347 3.687 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.097 -1.837 5.202 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.336 -0.795 4.017 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.498 -0.749 2.723 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.245 -1.705 3.988 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.534 1.877 3.857 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.711 0.164 3.406 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.135 0.700 5.049 1.00 0.00 H new ATOM 244 N LYS A 13 -3.880 -3.390 2.213 1.00 0.00 N ATOM 245 CA LYS A 13 -5.095 -4.219 1.950 1.00 0.00 C ATOM 246 C LYS A 13 -4.727 -5.414 1.077 1.00 0.00 C ATOM 247 O LYS A 13 -5.369 -5.679 0.078 1.00 0.00 O ATOM 248 CB LYS A 13 -6.018 -3.288 1.177 1.00 0.00 C ATOM 249 CG LYS A 13 -6.118 -1.980 1.932 1.00 0.00 C ATOM 250 CD LYS A 13 -6.524 -2.255 3.387 1.00 0.00 C ATOM 251 CE LYS A 13 -7.935 -2.830 3.425 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.764 -4.306 3.547 1.00 0.00 N ATOM 0 H LYS A 13 -3.780 -2.583 1.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.547 -4.606 2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.630 -3.118 0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.004 -3.738 1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.162 -1.458 1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.851 -1.329 1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.824 -2.954 3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.480 -1.334 3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.499 -2.430 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.487 -2.573 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.636 -4.726 3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.566 -4.711 2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.971 -4.512 4.188 1.00 0.00 H new ATOM 266 N TRP A 14 -3.667 -6.102 1.397 1.00 0.00 N ATOM 267 CA TRP A 14 -3.237 -7.216 0.537 1.00 0.00 C ATOM 268 C TRP A 14 -3.417 -8.587 1.178 1.00 0.00 C ATOM 269 O TRP A 14 -4.140 -8.773 2.136 1.00 0.00 O ATOM 270 CB TRP A 14 -1.762 -6.940 0.333 1.00 0.00 C ATOM 271 CG TRP A 14 -1.546 -6.542 -1.046 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.879 -5.380 -1.596 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.958 -7.341 -2.043 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.489 -5.409 -2.935 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.908 -6.634 -3.249 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.466 -8.618 -1.973 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.357 -7.216 -4.391 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.084 -9.224 -3.093 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.144 -8.527 -4.314 1.00 0.00 C ATOM 0 H TRP A 14 -3.086 -5.934 2.218 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.829 -7.258 -0.377 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.428 -6.153 1.009 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.176 -7.829 0.565 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.366 -4.557 -1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.613 -4.639 -3.593 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.507 -9.157 -1.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.316 -6.667 -5.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.467 -10.232 -3.028 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.573 -8.997 -5.187 1.00 0.00 H new ATOM 290 N LYS A 15 -2.739 -9.549 0.613 1.00 0.00 N ATOM 291 CA LYS A 15 -2.809 -10.946 1.108 1.00 0.00 C ATOM 292 C LYS A 15 -1.399 -11.432 1.473 1.00 0.00 C ATOM 293 O LYS A 15 -1.215 -12.547 1.921 1.00 0.00 O ATOM 294 CB LYS A 15 -3.377 -11.787 -0.054 1.00 0.00 C ATOM 295 CG LYS A 15 -3.201 -11.072 -1.404 1.00 0.00 C ATOM 296 CD LYS A 15 -4.182 -9.897 -1.509 1.00 0.00 C ATOM 297 CE LYS A 15 -5.244 -10.203 -2.565 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.645 -9.760 -3.854 1.00 0.00 N ATOM 0 H LYS A 15 -2.125 -9.417 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.434 -11.030 1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.875 -12.754 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.435 -11.983 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.177 -10.711 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.372 -11.773 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.656 -9.720 -0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.645 -8.986 -1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.485 -11.266 -2.586 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.172 -9.670 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.316 -9.938 -4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.433 -8.743 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.767 -10.289 -4.029 1.00 0.00 H new ATOM 312 N LYS A 16 -0.400 -10.601 1.272 1.00 0.00 N ATOM 313 CA LYS A 16 1.003 -11.003 1.593 1.00 0.00 C ATOM 314 C LYS A 16 1.085 -11.611 2.998 1.00 0.00 C ATOM 315 O LYS A 16 0.556 -11.005 3.916 1.00 0.00 O ATOM 316 CB LYS A 16 1.813 -9.704 1.523 1.00 0.00 C ATOM 317 CG LYS A 16 2.699 -9.716 0.271 1.00 0.00 C ATOM 318 CD LYS A 16 2.223 -8.644 -0.715 1.00 0.00 C ATOM 319 CE LYS A 16 3.274 -7.535 -0.815 1.00 0.00 C ATOM 320 NZ LYS A 16 4.282 -8.046 -1.785 1.00 0.00 N ATOM 321 OXT LYS A 16 1.674 -12.671 3.131 1.00 0.00 O ATOM 0 H LYS A 16 -0.501 -9.658 0.897 1.00 0.00 H new ATOM 0 HA LYS A 16 1.378 -11.760 0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.141 -8.846 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.429 -9.600 2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.737 -9.533 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.664 -10.698 -0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.053 -9.088 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.271 -8.228 -0.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.831 -6.601 -1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.727 -7.332 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.036 -7.340 -1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.692 -8.932 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.823 -8.224 -2.701 1.00 0.00 H new TER 335 LYS A 16