USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -0.769 X(o=-0.77,f=-0.77) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 0.0321 (180deg=-0.127) USER MOD Single : A 6 MET CE :methyl -163:sc= -0.146 (180deg=-0.731) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -131:sc= -0.368 (180deg=-1.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.708 4.757 -0.124 1.00 0.00 N ATOM 23 CA CYS A 2 -7.395 4.279 -0.402 1.00 0.00 C ATOM 24 C CYS A 2 -6.356 4.652 0.624 1.00 0.00 C ATOM 25 O CYS A 2 -6.456 5.666 1.348 1.00 0.00 O ATOM 26 CB CYS A 2 -6.941 4.668 -1.799 1.00 0.00 C ATOM 27 SG CYS A 2 -7.741 3.717 -3.135 1.00 0.00 S ATOM 0 HA CYS A 2 -7.481 3.194 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.142 5.728 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.861 4.534 -1.869 1.00 0.00 H new ATOM 32 N GLN A 3 -5.317 3.863 0.597 1.00 0.00 N ATOM 33 CA GLN A 3 -4.210 3.924 1.496 1.00 0.00 C ATOM 34 C GLN A 3 -3.228 4.924 0.964 1.00 0.00 C ATOM 35 O GLN A 3 -2.553 4.662 -0.022 1.00 0.00 O ATOM 36 CB GLN A 3 -3.528 2.540 1.524 1.00 0.00 C ATOM 37 CG GLN A 3 -4.265 1.402 2.256 1.00 0.00 C ATOM 38 CD GLN A 3 -5.692 1.201 1.823 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.976 0.489 0.873 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.596 1.798 2.543 1.00 0.00 N ATOM 0 H GLN A 3 -5.220 3.120 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.542 4.206 2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.361 2.226 0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.547 2.657 1.984 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.717 0.473 2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.249 1.606 3.327 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.316 2.385 3.329 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.585 1.679 2.322 1.00 0.00 H new ATOM 49 N LYS A 4 -3.212 6.089 1.542 1.00 0.00 N ATOM 50 CA LYS A 4 -2.314 7.115 1.095 1.00 0.00 C ATOM 51 C LYS A 4 -1.143 7.196 2.009 1.00 0.00 C ATOM 52 O LYS A 4 -1.251 7.660 3.144 1.00 0.00 O ATOM 53 CB LYS A 4 -3.034 8.421 1.004 1.00 0.00 C ATOM 54 CG LYS A 4 -4.143 8.396 -0.023 1.00 0.00 C ATOM 55 CD LYS A 4 -4.894 9.685 -0.019 1.00 0.00 C ATOM 56 CE LYS A 4 -5.730 9.855 1.253 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.796 8.816 1.376 1.00 0.00 N ATOM 0 H LYS A 4 -3.811 6.353 2.324 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.945 6.869 0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.451 8.672 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.324 9.208 0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.724 8.216 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.824 7.572 0.190 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.192 10.514 -0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.547 9.728 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.076 9.806 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.188 10.844 1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.467 9.093 2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.300 8.727 0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.364 7.903 1.622 1.00 0.00 H new ATOM 71 N TRP A 5 -0.030 6.817 1.475 1.00 0.00 N ATOM 72 CA TRP A 5 1.207 6.623 2.207 1.00 0.00 C ATOM 73 C TRP A 5 0.965 5.544 3.285 1.00 0.00 C ATOM 74 O TRP A 5 0.163 4.626 3.050 1.00 0.00 O ATOM 75 CB TRP A 5 1.733 7.935 2.797 1.00 0.00 C ATOM 76 CG TRP A 5 3.230 8.033 2.750 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.143 7.023 2.941 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.990 9.213 2.494 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.413 7.514 2.806 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.348 8.855 2.534 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.650 10.540 2.230 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.364 9.778 2.319 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.660 11.454 2.018 1.00 0.00 C ATOM 84 CH2 TRP A 5 6.001 11.068 2.062 1.00 0.00 C ATOM 0 H TRP A 5 0.061 6.623 0.478 1.00 0.00 H new ATOM 0 HA TRP A 5 1.988 6.281 1.528 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.301 8.773 2.250 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.400 8.023 3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.895 5.996 3.164 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.271 6.969 2.894 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.615 10.846 2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.403 9.485 2.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.410 12.485 1.815 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.769 11.808 1.889 1.00 0.00 H new ATOM 95 N MET A 6 1.629 5.644 4.439 1.00 0.00 N ATOM 96 CA MET A 6 1.563 4.585 5.457 1.00 0.00 C ATOM 97 C MET A 6 0.169 4.353 6.031 1.00 0.00 C ATOM 98 O MET A 6 -0.324 5.096 6.878 1.00 0.00 O ATOM 99 CB MET A 6 2.627 4.762 6.561 1.00 0.00 C ATOM 100 CG MET A 6 2.537 6.055 7.356 1.00 0.00 C ATOM 101 SD MET A 6 3.829 6.194 8.613 1.00 0.00 S ATOM 102 CE MET A 6 3.462 4.765 9.638 1.00 0.00 C ATOM 0 H MET A 6 2.215 6.439 4.694 1.00 0.00 H new ATOM 0 HA MET A 6 1.804 3.667 4.920 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.549 3.924 7.254 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.614 4.706 6.102 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.608 6.902 6.673 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.561 6.114 7.837 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.959 4.872 10.602 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.385 4.694 9.791 1.00 0.00 H new ATOM 0 HE3 MET A 6 3.819 3.861 9.144 1.00 0.00 H new ATOM 112 N TRP A 7 -0.439 3.289 5.569 1.00 0.00 N ATOM 113 CA TRP A 7 -1.780 2.847 6.011 1.00 0.00 C ATOM 114 C TRP A 7 -1.759 1.349 6.169 1.00 0.00 C ATOM 115 O TRP A 7 -0.749 0.716 5.882 1.00 0.00 O ATOM 116 CB TRP A 7 -2.890 3.220 4.987 1.00 0.00 C ATOM 117 CG TRP A 7 -3.346 4.655 4.972 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.583 5.759 4.983 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.697 5.122 4.882 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.358 6.887 4.931 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.652 6.526 4.863 1.00 0.00 C ATOM 122 CE3 TRP A 7 -5.931 4.493 4.823 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -5.786 7.307 4.785 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.063 5.273 4.742 1.00 0.00 C ATOM 125 CH2 TRP A 7 -6.978 6.665 4.723 1.00 0.00 C ATOM 0 H TRP A 7 -0.026 2.681 4.862 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.008 3.350 6.951 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.531 2.967 3.989 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.758 2.590 5.182 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.504 5.758 5.027 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.010 7.846 4.942 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.003 3.416 4.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.727 8.385 4.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.032 4.799 4.692 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.886 7.246 4.657 1.00 0.00 H new ATOM 136 N THR A 8 -2.843 0.783 6.593 1.00 0.00 N ATOM 137 CA THR A 8 -2.931 -0.631 6.750 1.00 0.00 C ATOM 138 C THR A 8 -3.484 -1.259 5.467 1.00 0.00 C ATOM 139 O THR A 8 -4.327 -0.655 4.792 1.00 0.00 O ATOM 140 CB THR A 8 -3.810 -0.966 7.971 1.00 0.00 C ATOM 141 OG1 THR A 8 -5.013 -0.172 7.927 1.00 0.00 O ATOM 142 CG2 THR A 8 -3.063 -0.682 9.268 1.00 0.00 C ATOM 0 H THR A 8 -3.693 1.290 6.840 1.00 0.00 H new ATOM 0 HA THR A 8 -1.939 -1.047 6.927 1.00 0.00 H new ATOM 0 HB THR A 8 -4.061 -2.026 7.939 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.574 -0.385 8.702 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.702 -0.926 10.117 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.159 -1.290 9.308 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.792 0.373 9.309 1.00 0.00 H new ATOM 150 N CYS A 9 -3.000 -2.420 5.113 1.00 0.00 N ATOM 151 CA CYS A 9 -3.441 -3.079 3.902 1.00 0.00 C ATOM 152 C CYS A 9 -3.917 -4.483 4.181 1.00 0.00 C ATOM 153 O CYS A 9 -3.640 -5.049 5.258 1.00 0.00 O ATOM 154 CB CYS A 9 -2.325 -3.088 2.849 1.00 0.00 C ATOM 155 SG CYS A 9 -0.717 -3.752 3.427 1.00 0.00 S ATOM 0 H CYS A 9 -2.298 -2.934 5.645 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.284 -2.512 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.658 -3.677 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.173 -2.069 2.494 1.00 0.00 H new ATOM 160 N ASP A 10 -4.633 -5.036 3.240 1.00 0.00 N ATOM 161 CA ASP A 10 -5.143 -6.385 3.320 1.00 0.00 C ATOM 162 C ASP A 10 -4.703 -7.104 2.080 1.00 0.00 C ATOM 163 O ASP A 10 -4.080 -6.507 1.211 1.00 0.00 O ATOM 164 CB ASP A 10 -6.691 -6.407 3.392 1.00 0.00 C ATOM 165 CG ASP A 10 -7.270 -5.902 4.699 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.417 -4.681 4.871 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.633 -6.730 5.566 1.00 0.00 O ATOM 0 H ASP A 10 -4.885 -4.555 2.377 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.762 -6.861 4.224 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.088 -5.803 2.576 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.035 -7.428 3.228 1.00 0.00 H new ATOM 172 N SER A 11 -5.009 -8.357 1.973 1.00 0.00 N ATOM 173 CA SER A 11 -4.713 -9.083 0.767 1.00 0.00 C ATOM 174 C SER A 11 -5.770 -8.736 -0.291 1.00 0.00 C ATOM 175 O SER A 11 -5.522 -8.793 -1.493 1.00 0.00 O ATOM 176 CB SER A 11 -4.723 -10.572 1.066 1.00 0.00 C ATOM 177 OG SER A 11 -3.853 -10.874 2.157 1.00 0.00 O ATOM 0 H SER A 11 -5.464 -8.905 2.703 1.00 0.00 H new ATOM 0 HA SER A 11 -3.728 -8.810 0.389 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.737 -10.893 1.303 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.411 -11.128 0.181 1.00 0.00 H new ATOM 0 HG SER A 11 -3.874 -11.837 2.336 1.00 0.00 H new ATOM 183 N GLU A 12 -6.934 -8.329 0.193 1.00 0.00 N ATOM 184 CA GLU A 12 -8.058 -7.992 -0.659 1.00 0.00 C ATOM 185 C GLU A 12 -8.066 -6.498 -0.979 1.00 0.00 C ATOM 186 O GLU A 12 -8.566 -6.068 -2.024 1.00 0.00 O ATOM 187 CB GLU A 12 -9.353 -8.382 0.043 1.00 0.00 C ATOM 188 CG GLU A 12 -9.417 -9.853 0.429 1.00 0.00 C ATOM 189 CD GLU A 12 -9.388 -10.773 -0.768 1.00 0.00 C ATOM 190 OE1 GLU A 12 -8.298 -11.175 -1.213 1.00 0.00 O ATOM 191 OE2 GLU A 12 -10.466 -11.123 -1.278 1.00 0.00 O ATOM 0 H GLU A 12 -7.123 -8.224 1.190 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.969 -8.540 -1.597 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.467 -7.774 0.940 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.195 -8.149 -0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.578 -10.089 1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.328 -10.035 1.000 1.00 0.00 H new ATOM 198 N ARG A 13 -7.539 -5.717 -0.071 1.00 0.00 N ATOM 199 CA ARG A 13 -7.478 -4.291 -0.243 1.00 0.00 C ATOM 200 C ARG A 13 -6.030 -3.911 -0.446 1.00 0.00 C ATOM 201 O ARG A 13 -5.226 -4.023 0.487 1.00 0.00 O ATOM 202 CB ARG A 13 -8.012 -3.587 0.992 1.00 0.00 C ATOM 203 CG ARG A 13 -8.362 -2.125 0.772 1.00 0.00 C ATOM 204 CD ARG A 13 -9.631 -1.983 -0.075 1.00 0.00 C ATOM 205 NE ARG A 13 -10.773 -2.701 0.536 1.00 0.00 N ATOM 206 CZ ARG A 13 -12.037 -2.707 0.092 1.00 0.00 C ATOM 207 NH1 ARG A 13 -12.388 -2.009 -0.976 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.948 -3.414 0.734 1.00 0.00 N ATOM 0 H ARG A 13 -7.141 -6.052 0.806 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.083 -3.994 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.900 -4.113 1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.268 -3.656 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.506 -1.634 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.532 -1.620 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.880 -0.928 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.448 -2.374 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.578 -3.244 1.377 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.692 -1.455 -1.475 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.355 -2.025 -1.300 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.687 -3.950 1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.913 -3.424 0.403 1.00 0.00 H new ATOM 222 N LYS A 14 -5.690 -3.489 -1.623 1.00 0.00 N ATOM 223 CA LYS A 14 -4.313 -3.166 -1.917 1.00 0.00 C ATOM 224 C LYS A 14 -4.061 -1.685 -1.791 1.00 0.00 C ATOM 225 O LYS A 14 -4.993 -0.874 -1.839 1.00 0.00 O ATOM 226 CB LYS A 14 -3.880 -3.674 -3.297 1.00 0.00 C ATOM 227 CG LYS A 14 -4.659 -3.094 -4.476 1.00 0.00 C ATOM 228 CD LYS A 14 -4.119 -3.611 -5.802 1.00 0.00 C ATOM 229 CE LYS A 14 -2.700 -3.123 -6.074 1.00 0.00 C ATOM 230 NZ LYS A 14 -2.132 -3.748 -7.279 1.00 0.00 N ATOM 0 H LYS A 14 -6.338 -3.357 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.704 -3.683 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.822 -3.448 -3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.979 -4.759 -3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.713 -3.356 -4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.598 -2.006 -4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.132 -4.701 -5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.774 -3.287 -6.611 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.704 -2.040 -6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.067 -3.347 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.167 -3.392 -7.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.105 -4.780 -7.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.722 -3.514 -8.103 1.00 0.00 H new ATOM 244 N CYS A 15 -2.817 -1.339 -1.645 1.00 0.00 N ATOM 245 CA CYS A 15 -2.413 0.027 -1.484 1.00 0.00 C ATOM 246 C CYS A 15 -2.472 0.743 -2.833 1.00 0.00 C ATOM 247 O CYS A 15 -1.751 0.394 -3.778 1.00 0.00 O ATOM 248 CB CYS A 15 -1.012 0.055 -0.915 1.00 0.00 C ATOM 249 SG CYS A 15 -0.771 -1.123 0.462 1.00 0.00 S ATOM 0 H CYS A 15 -2.044 -2.005 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.085 0.543 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.300 -0.173 -1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.789 1.063 -0.566 1.00 0.00 H new ATOM 254 N CYS A 16 -3.331 1.727 -2.912 1.00 0.00 N ATOM 255 CA CYS A 16 -3.580 2.459 -4.153 1.00 0.00 C ATOM 256 C CYS A 16 -2.404 3.362 -4.516 1.00 0.00 C ATOM 257 O CYS A 16 -1.496 3.561 -3.699 1.00 0.00 O ATOM 258 CB CYS A 16 -4.856 3.283 -4.035 1.00 0.00 C ATOM 259 SG CYS A 16 -6.351 2.311 -3.611 1.00 0.00 S ATOM 0 H CYS A 16 -3.886 2.053 -2.121 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.700 1.726 -4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.709 4.050 -3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.029 3.799 -4.979 1.00 0.00 H new ATOM 264 N GLU A 17 -2.423 3.885 -5.752 1.00 0.00 N ATOM 265 CA GLU A 17 -1.384 4.768 -6.314 1.00 0.00 C ATOM 266 C GLU A 17 -0.091 3.963 -6.529 1.00 0.00 C ATOM 267 O GLU A 17 1.013 4.512 -6.685 1.00 0.00 O ATOM 268 CB GLU A 17 -1.135 5.994 -5.413 1.00 0.00 C ATOM 269 CG GLU A 17 -0.380 7.128 -6.087 1.00 0.00 C ATOM 270 CD GLU A 17 0.062 8.177 -5.116 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.793 8.899 -4.554 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.287 8.279 -4.866 1.00 0.00 O ATOM 0 H GLU A 17 -3.182 3.701 -6.408 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.730 5.148 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.095 6.372 -5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.577 5.675 -4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.491 6.724 -6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.016 7.584 -6.845 1.00 0.00 H new ATOM 279 N GLY A 18 -0.248 2.658 -6.571 1.00 0.00 N ATOM 280 CA GLY A 18 0.859 1.774 -6.773 1.00 0.00 C ATOM 281 C GLY A 18 1.788 1.757 -5.595 1.00 0.00 C ATOM 282 O GLY A 18 3.012 1.831 -5.756 1.00 0.00 O ATOM 0 H GLY A 18 -1.148 2.189 -6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.489 0.766 -6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.409 2.079 -7.664 1.00 0.00 H new ATOM 286 N MET A 19 1.224 1.692 -4.420 1.00 0.00 N ATOM 287 CA MET A 19 2.003 1.642 -3.207 1.00 0.00 C ATOM 288 C MET A 19 2.170 0.199 -2.793 1.00 0.00 C ATOM 289 O MET A 19 1.429 -0.672 -3.264 1.00 0.00 O ATOM 290 CB MET A 19 1.366 2.498 -2.100 1.00 0.00 C ATOM 291 CG MET A 19 1.384 3.991 -2.415 1.00 0.00 C ATOM 292 SD MET A 19 0.619 5.013 -1.139 1.00 0.00 S ATOM 293 CE MET A 19 0.769 6.639 -1.888 1.00 0.00 C ATOM 0 H MET A 19 0.215 1.672 -4.273 1.00 0.00 H new ATOM 0 HA MET A 19 2.990 2.068 -3.386 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.336 2.177 -1.948 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.896 2.324 -1.163 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.417 4.311 -2.553 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.868 4.160 -3.360 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.189 7.336 -1.163 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.424 6.580 -2.757 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.215 6.989 -2.199 1.00 0.00 H new ATOM 303 N VAL A 20 3.128 -0.068 -1.961 1.00 0.00 N ATOM 304 CA VAL A 20 3.434 -1.431 -1.588 1.00 0.00 C ATOM 305 C VAL A 20 2.819 -1.797 -0.243 1.00 0.00 C ATOM 306 O VAL A 20 2.765 -0.973 0.671 1.00 0.00 O ATOM 307 CB VAL A 20 4.966 -1.700 -1.581 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.554 -1.499 -2.970 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.685 -0.814 -0.575 1.00 0.00 C ATOM 0 H VAL A 20 3.719 0.637 -1.521 1.00 0.00 H new ATOM 0 HA VAL A 20 2.987 -2.071 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 20 5.113 -2.738 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.626 -1.692 -2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.079 -2.187 -3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.378 -0.473 -3.295 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.753 -1.030 -0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.521 0.233 -0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.297 -1.009 0.425 1.00 0.00 H new ATOM 319 N CYS A 21 2.347 -3.013 -0.145 1.00 0.00 N ATOM 320 CA CYS A 21 1.729 -3.524 1.060 1.00 0.00 C ATOM 321 C CYS A 21 2.755 -4.263 1.895 1.00 0.00 C ATOM 322 O CYS A 21 3.246 -5.344 1.518 1.00 0.00 O ATOM 323 CB CYS A 21 0.575 -4.460 0.700 1.00 0.00 C ATOM 324 SG CYS A 21 -0.297 -5.253 2.117 1.00 0.00 S ATOM 0 H CYS A 21 2.380 -3.689 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 21 1.338 -2.687 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.155 -3.897 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.960 -5.246 0.051 1.00 0.00 H new ATOM 329 N ARG A 22 3.090 -3.689 2.993 1.00 0.00 N ATOM 330 CA ARG A 22 4.026 -4.252 3.918 1.00 0.00 C ATOM 331 C ARG A 22 3.336 -4.168 5.271 1.00 0.00 C ATOM 332 O ARG A 22 2.134 -4.428 5.348 1.00 0.00 O ATOM 333 CB ARG A 22 5.308 -3.408 3.842 1.00 0.00 C ATOM 334 CG ARG A 22 6.576 -4.058 4.430 1.00 0.00 C ATOM 335 CD ARG A 22 6.947 -5.341 3.698 1.00 0.00 C ATOM 336 NE ARG A 22 8.196 -5.917 4.204 1.00 0.00 N ATOM 337 CZ ARG A 22 8.883 -6.917 3.632 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.414 -7.536 2.541 1.00 0.00 N ATOM 339 NH2 ARG A 22 10.037 -7.298 4.171 1.00 0.00 N ATOM 0 H ARG A 22 2.714 -2.788 3.289 1.00 0.00 H new ATOM 0 HA ARG A 22 4.309 -5.285 3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.499 -3.165 2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.131 -2.466 4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.406 -3.354 4.372 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.416 -4.276 5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.142 -6.067 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.048 -5.135 2.632 1.00 0.00 H new ATOM 0 HE ARG A 22 8.575 -5.524 5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.524 -7.248 2.135 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.947 -8.295 2.116 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.388 -6.831 5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.571 -8.057 3.748 1.00 0.00 H new ATOM 353 N LEU A 23 4.051 -3.841 6.315 1.00 0.00 N ATOM 354 CA LEU A 23 3.430 -3.614 7.619 1.00 0.00 C ATOM 355 C LEU A 23 2.495 -2.419 7.479 1.00 0.00 C ATOM 356 O LEU A 23 1.423 -2.353 8.076 1.00 0.00 O ATOM 357 CB LEU A 23 4.493 -3.336 8.686 1.00 0.00 C ATOM 358 CG LEU A 23 5.552 -4.425 8.895 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.530 -4.007 9.974 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.903 -5.753 9.251 1.00 0.00 C ATOM 0 H LEU A 23 5.064 -3.723 6.301 1.00 0.00 H new ATOM 0 HA LEU A 23 2.878 -4.500 7.933 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.004 -2.409 8.426 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.987 -3.165 9.636 1.00 0.00 H new ATOM 0 HG LEU A 23 6.097 -4.555 7.960 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.276 -4.790 10.112 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.025 -3.082 9.678 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.994 -3.848 10.910 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.675 -6.509 9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.329 -5.642 10.171 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.239 -6.061 8.444 1.00 0.00 H new ATOM 372 N TRP A 24 2.920 -1.502 6.658 1.00 0.00 N ATOM 373 CA TRP A 24 2.152 -0.368 6.256 1.00 0.00 C ATOM 374 C TRP A 24 2.289 -0.223 4.771 1.00 0.00 C ATOM 375 O TRP A 24 3.290 -0.671 4.197 1.00 0.00 O ATOM 376 CB TRP A 24 2.650 0.924 6.923 1.00 0.00 C ATOM 377 CG TRP A 24 2.195 1.130 8.325 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.055 1.752 8.724 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.878 0.745 9.505 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.985 1.764 10.095 1.00 0.00 N ATOM 381 CE2 TRP A 24 2.097 1.148 10.598 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.070 0.093 9.735 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.484 0.915 11.909 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.465 -0.145 11.037 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.671 0.267 12.111 1.00 0.00 C ATOM 0 H TRP A 24 3.848 -1.529 6.236 1.00 0.00 H new ATOM 0 HA TRP A 24 1.116 -0.523 6.555 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.740 0.925 6.908 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.322 1.773 6.323 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.314 2.174 8.061 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.228 2.166 10.647 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.687 -0.228 8.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.871 1.233 12.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.398 -0.655 11.227 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.001 0.070 13.120 1.00 0.00 H new ATOM 396 N CYS A 25 1.285 0.322 4.144 1.00 0.00 N ATOM 397 CA CYS A 25 1.387 0.700 2.761 1.00 0.00 C ATOM 398 C CYS A 25 2.349 1.817 2.692 1.00 0.00 C ATOM 399 O CYS A 25 2.218 2.760 3.436 1.00 0.00 O ATOM 400 CB CYS A 25 0.054 1.183 2.217 1.00 0.00 C ATOM 401 SG CYS A 25 -1.224 -0.084 2.146 1.00 0.00 S ATOM 0 H CYS A 25 0.380 0.516 4.572 1.00 0.00 H new ATOM 0 HA CYS A 25 1.702 -0.160 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.301 2.006 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.208 1.583 1.215 1.00 0.00 H new ATOM 406 N LYS A 26 3.334 1.690 1.880 1.00 0.00 N ATOM 407 CA LYS A 26 4.305 2.728 1.711 1.00 0.00 C ATOM 408 C LYS A 26 4.571 2.907 0.264 1.00 0.00 C ATOM 409 O LYS A 26 4.089 2.124 -0.559 1.00 0.00 O ATOM 410 CB LYS A 26 5.604 2.429 2.460 1.00 0.00 C ATOM 411 CG LYS A 26 5.472 2.456 3.967 1.00 0.00 C ATOM 412 CD LYS A 26 6.798 2.208 4.633 1.00 0.00 C ATOM 413 CE LYS A 26 6.674 2.308 6.133 1.00 0.00 C ATOM 414 NZ LYS A 26 7.967 2.092 6.803 1.00 0.00 N ATOM 0 H LYS A 26 3.497 0.862 1.307 1.00 0.00 H new ATOM 0 HA LYS A 26 3.902 3.648 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.968 1.447 2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.359 3.156 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.078 3.422 4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.755 1.700 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.168 1.220 4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.530 2.932 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.285 3.290 6.401 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.953 1.572 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.842 2.168 7.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.326 1.145 6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.648 2.810 6.483 1.00 0.00 H new