USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 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= -0.862 K(o=-0.86,f=-4.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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 -149:sc= -0.062 (180deg=-1.06) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.778 5.477 0.516 1.00 0.00 N ATOM 23 CA CYS A 2 -7.829 4.433 0.234 1.00 0.00 C ATOM 24 C CYS A 2 -6.546 4.690 1.017 1.00 0.00 C ATOM 25 O CYS A 2 -6.453 5.653 1.782 1.00 0.00 O ATOM 26 CB CYS A 2 -7.543 4.335 -1.281 1.00 0.00 C ATOM 27 SG CYS A 2 -6.640 2.803 -1.783 1.00 0.00 S ATOM 0 HA CYS A 2 -8.251 3.478 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.488 4.380 -1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.960 5.204 -1.586 1.00 0.00 H new ATOM 32 N GLN A 3 -5.563 3.859 0.803 1.00 0.00 N ATOM 33 CA GLN A 3 -4.336 3.909 1.536 1.00 0.00 C ATOM 34 C GLN A 3 -3.425 4.908 0.886 1.00 0.00 C ATOM 35 O GLN A 3 -2.836 4.637 -0.169 1.00 0.00 O ATOM 36 CB GLN A 3 -3.628 2.532 1.519 1.00 0.00 C ATOM 37 CG GLN A 3 -4.270 1.400 2.332 1.00 0.00 C ATOM 38 CD GLN A 3 -5.708 1.152 1.993 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.020 0.406 1.085 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.589 1.758 2.735 1.00 0.00 N ATOM 0 H GLN A 3 -5.596 3.118 0.103 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.558 4.187 2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.555 2.203 0.482 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.610 2.672 1.882 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.705 0.482 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.192 1.638 3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.284 2.376 3.487 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.584 1.615 2.565 1.00 0.00 H new ATOM 49 N LYS A 4 -3.381 6.086 1.453 1.00 0.00 N ATOM 50 CA LYS A 4 -2.512 7.111 0.961 1.00 0.00 C ATOM 51 C LYS A 4 -1.297 7.176 1.826 1.00 0.00 C ATOM 52 O LYS A 4 -1.344 7.643 2.967 1.00 0.00 O ATOM 53 CB LYS A 4 -3.242 8.439 0.904 1.00 0.00 C ATOM 54 CG LYS A 4 -4.379 8.426 -0.094 1.00 0.00 C ATOM 55 CD LYS A 4 -5.022 9.780 -0.239 1.00 0.00 C ATOM 56 CE LYS A 4 -5.824 10.181 0.998 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.536 11.466 0.800 1.00 0.00 N ATOM 0 H LYS A 4 -3.943 6.355 2.261 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.196 6.878 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.632 8.680 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.538 9.227 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.006 8.097 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.129 7.701 0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.251 10.527 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.679 9.776 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.545 9.398 1.233 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.154 10.265 1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.069 11.704 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.846 12.218 0.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.194 11.379 -0.001 1.00 0.00 H new ATOM 71 N TRP A 5 -0.209 6.777 1.244 1.00 0.00 N ATOM 72 CA TRP A 5 1.054 6.566 1.931 1.00 0.00 C ATOM 73 C TRP A 5 0.829 5.555 3.086 1.00 0.00 C ATOM 74 O TRP A 5 -0.004 4.646 2.940 1.00 0.00 O ATOM 75 CB TRP A 5 1.696 7.894 2.384 1.00 0.00 C ATOM 76 CG TRP A 5 3.170 7.763 2.716 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.035 6.794 2.269 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.944 8.628 3.545 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.287 7.011 2.777 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.263 8.128 3.558 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.653 9.775 4.275 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.284 8.741 4.275 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.669 10.384 4.987 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.968 9.865 4.981 1.00 0.00 C ATOM 0 H TRP A 5 -0.161 6.579 0.245 1.00 0.00 H new ATOM 0 HA TRP A 5 1.782 6.135 1.243 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.572 8.637 1.596 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.165 8.267 3.260 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.766 5.980 1.612 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.107 6.430 2.600 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.653 10.182 4.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.288 8.343 4.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.456 11.276 5.558 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.739 10.366 5.548 1.00 0.00 H new ATOM 95 N MET A 6 1.548 5.705 4.201 1.00 0.00 N ATOM 96 CA MET A 6 1.508 4.745 5.300 1.00 0.00 C ATOM 97 C MET A 6 0.113 4.536 5.891 1.00 0.00 C ATOM 98 O MET A 6 -0.394 5.346 6.672 1.00 0.00 O ATOM 99 CB MET A 6 2.535 5.116 6.393 1.00 0.00 C ATOM 100 CG MET A 6 2.412 6.544 6.926 1.00 0.00 C ATOM 101 SD MET A 6 3.604 6.917 8.232 1.00 0.00 S ATOM 102 CE MET A 6 3.212 8.637 8.556 1.00 0.00 C ATOM 0 H MET A 6 2.172 6.495 4.365 1.00 0.00 H new ATOM 0 HA MET A 6 1.786 3.783 4.869 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.426 4.421 7.226 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.539 4.978 5.991 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.551 7.246 6.104 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.403 6.697 7.308 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.864 9.017 9.342 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.360 9.221 7.648 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.173 8.720 8.875 1.00 0.00 H new ATOM 112 N TRP A 7 -0.469 3.415 5.512 1.00 0.00 N ATOM 113 CA TRP A 7 -1.795 2.930 5.979 1.00 0.00 C ATOM 114 C TRP A 7 -1.703 1.419 6.043 1.00 0.00 C ATOM 115 O TRP A 7 -0.679 0.871 5.682 1.00 0.00 O ATOM 116 CB TRP A 7 -2.942 3.294 5.001 1.00 0.00 C ATOM 117 CG TRP A 7 -3.435 4.724 4.985 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.702 5.849 4.902 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.805 5.156 4.980 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.510 6.953 4.884 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.800 6.560 4.918 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.028 4.496 5.029 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -5.960 7.314 4.901 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.189 5.247 5.008 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.142 6.646 4.942 1.00 0.00 C ATOM 0 H TRP A 7 -0.032 2.778 4.846 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.021 3.394 6.939 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.613 3.043 3.993 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.792 2.650 5.229 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.623 5.877 4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.188 7.920 4.850 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.070 3.418 5.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.927 8.393 4.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.146 4.748 5.043 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.066 7.205 4.923 1.00 0.00 H new ATOM 136 N THR A 8 -2.730 0.744 6.462 1.00 0.00 N ATOM 137 CA THR A 8 -2.684 -0.682 6.540 1.00 0.00 C ATOM 138 C THR A 8 -3.460 -1.360 5.395 1.00 0.00 C ATOM 139 O THR A 8 -4.541 -0.902 4.985 1.00 0.00 O ATOM 140 CB THR A 8 -3.141 -1.170 7.920 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.349 -0.481 8.332 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.043 -0.967 8.952 1.00 0.00 C ATOM 0 H THR A 8 -3.613 1.161 6.756 1.00 0.00 H new ATOM 0 HA THR A 8 -1.644 -0.981 6.413 1.00 0.00 H new ATOM 0 HB THR A 8 -3.356 -2.236 7.848 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.627 -0.806 9.214 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.388 -1.320 9.924 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.157 -1.528 8.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.796 0.093 9.017 1.00 0.00 H new ATOM 150 N CYS A 9 -2.892 -2.425 4.882 1.00 0.00 N ATOM 151 CA CYS A 9 -3.436 -3.153 3.749 1.00 0.00 C ATOM 152 C CYS A 9 -3.946 -4.532 4.155 1.00 0.00 C ATOM 153 O CYS A 9 -3.781 -4.956 5.304 1.00 0.00 O ATOM 154 CB CYS A 9 -2.348 -3.287 2.701 1.00 0.00 C ATOM 155 SG CYS A 9 -0.762 -3.872 3.386 1.00 0.00 S ATOM 0 H CYS A 9 -2.024 -2.821 5.243 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.287 -2.601 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.680 -3.979 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.195 -2.321 2.220 1.00 0.00 H new ATOM 160 N ASP A 10 -4.542 -5.229 3.218 1.00 0.00 N ATOM 161 CA ASP A 10 -5.095 -6.556 3.445 1.00 0.00 C ATOM 162 C ASP A 10 -4.719 -7.395 2.225 1.00 0.00 C ATOM 163 O ASP A 10 -3.932 -6.944 1.404 1.00 0.00 O ATOM 164 CB ASP A 10 -6.643 -6.458 3.592 1.00 0.00 C ATOM 165 CG ASP A 10 -7.331 -7.752 3.998 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.436 -8.042 5.206 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.780 -8.498 3.102 1.00 0.00 O ATOM 0 H ASP A 10 -4.662 -4.893 2.262 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.705 -7.007 4.357 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.875 -5.692 4.332 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.063 -6.122 2.644 1.00 0.00 H new ATOM 172 N SER A 11 -5.260 -8.566 2.103 1.00 0.00 N ATOM 173 CA SER A 11 -5.017 -9.414 0.973 1.00 0.00 C ATOM 174 C SER A 11 -5.823 -8.895 -0.216 1.00 0.00 C ATOM 175 O SER A 11 -5.348 -8.872 -1.357 1.00 0.00 O ATOM 176 CB SER A 11 -5.468 -10.816 1.319 1.00 0.00 C ATOM 177 OG SER A 11 -4.936 -11.224 2.571 1.00 0.00 O ATOM 0 H SER A 11 -5.893 -8.968 2.795 1.00 0.00 H new ATOM 0 HA SER A 11 -3.957 -9.419 0.719 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.557 -10.855 1.352 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.148 -11.508 0.540 1.00 0.00 H new ATOM 0 HG SER A 11 -5.241 -12.132 2.776 1.00 0.00 H new ATOM 183 N GLU A 12 -7.051 -8.477 0.061 1.00 0.00 N ATOM 184 CA GLU A 12 -7.921 -7.934 -0.971 1.00 0.00 C ATOM 185 C GLU A 12 -7.757 -6.432 -1.066 1.00 0.00 C ATOM 186 O GLU A 12 -8.057 -5.823 -2.090 1.00 0.00 O ATOM 187 CB GLU A 12 -9.402 -8.279 -0.723 1.00 0.00 C ATOM 188 CG GLU A 12 -9.812 -9.734 -0.995 1.00 0.00 C ATOM 189 CD GLU A 12 -9.144 -10.755 -0.108 1.00 0.00 C ATOM 190 OE1 GLU A 12 -9.583 -10.931 1.060 1.00 0.00 O ATOM 191 OE2 GLU A 12 -8.180 -11.417 -0.562 1.00 0.00 O ATOM 0 H GLU A 12 -7.466 -8.504 0.992 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.624 -8.395 -1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.640 -8.044 0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.015 -7.628 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.892 -9.821 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.586 -9.972 -2.034 1.00 0.00 H new ATOM 198 N ARG A 13 -7.270 -5.839 -0.008 1.00 0.00 N ATOM 199 CA ARG A 13 -7.106 -4.412 0.026 1.00 0.00 C ATOM 200 C ARG A 13 -5.691 -4.048 -0.357 1.00 0.00 C ATOM 201 O ARG A 13 -4.741 -4.267 0.410 1.00 0.00 O ATOM 202 CB ARG A 13 -7.470 -3.838 1.391 1.00 0.00 C ATOM 203 CG ARG A 13 -7.402 -2.325 1.462 1.00 0.00 C ATOM 204 CD ARG A 13 -8.363 -1.656 0.485 1.00 0.00 C ATOM 205 NE ARG A 13 -9.752 -2.074 0.677 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.813 -1.548 0.050 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.660 -0.577 -0.841 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.021 -2.011 0.315 1.00 0.00 N ATOM 0 H ARG A 13 -6.980 -6.323 0.842 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.791 -3.971 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.479 -4.159 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.799 -4.257 2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.634 -2.000 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.384 -1.999 1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.295 -0.574 0.600 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.057 -1.888 -0.535 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.927 -2.827 1.342 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.727 -0.223 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.475 -0.184 -1.312 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.141 -2.764 0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.834 -1.616 -0.158 1.00 0.00 H new ATOM 222 N LYS A 14 -5.572 -3.501 -1.525 1.00 0.00 N ATOM 223 CA LYS A 14 -4.303 -3.142 -2.098 1.00 0.00 C ATOM 224 C LYS A 14 -4.094 -1.655 -1.963 1.00 0.00 C ATOM 225 O LYS A 14 -5.054 -0.869 -2.030 1.00 0.00 O ATOM 226 CB LYS A 14 -4.245 -3.550 -3.569 1.00 0.00 C ATOM 227 CG LYS A 14 -4.438 -5.037 -3.806 1.00 0.00 C ATOM 228 CD LYS A 14 -4.381 -5.370 -5.284 1.00 0.00 C ATOM 229 CE LYS A 14 -4.614 -6.850 -5.527 1.00 0.00 C ATOM 230 NZ LYS A 14 -4.492 -7.204 -6.954 1.00 0.00 N ATOM 0 H LYS A 14 -6.369 -3.285 -2.124 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.511 -3.669 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.012 -3.003 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.282 -3.249 -3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.667 -5.595 -3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.398 -5.351 -3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.132 -4.789 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.410 -5.082 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.895 -7.430 -4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.607 -7.124 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.659 -8.223 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.195 -6.671 -7.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.537 -6.967 -7.290 1.00 0.00 H new ATOM 244 N CYS A 15 -2.864 -1.273 -1.793 1.00 0.00 N ATOM 245 CA CYS A 15 -2.506 0.100 -1.570 1.00 0.00 C ATOM 246 C CYS A 15 -2.519 0.884 -2.886 1.00 0.00 C ATOM 247 O CYS A 15 -1.787 0.539 -3.843 1.00 0.00 O ATOM 248 CB CYS A 15 -1.125 0.141 -0.944 1.00 0.00 C ATOM 249 SG CYS A 15 -0.864 -1.165 0.320 1.00 0.00 S ATOM 0 H CYS A 15 -2.069 -1.912 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.231 0.564 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.375 0.034 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.970 1.118 -0.485 1.00 0.00 H new ATOM 254 N CYS A 16 -3.351 1.914 -2.932 1.00 0.00 N ATOM 255 CA CYS A 16 -3.498 2.782 -4.103 1.00 0.00 C ATOM 256 C CYS A 16 -2.205 3.553 -4.392 1.00 0.00 C ATOM 257 O CYS A 16 -1.276 3.538 -3.578 1.00 0.00 O ATOM 258 CB CYS A 16 -4.666 3.770 -3.905 1.00 0.00 C ATOM 259 SG CYS A 16 -6.327 2.997 -3.775 1.00 0.00 S ATOM 0 H CYS A 16 -3.952 2.178 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.714 2.144 -4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.481 4.351 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.673 4.472 -4.739 1.00 0.00 H new ATOM 264 N GLU A 17 -2.146 4.186 -5.580 1.00 0.00 N ATOM 265 CA GLU A 17 -1.013 4.997 -6.036 1.00 0.00 C ATOM 266 C GLU A 17 0.204 4.084 -6.336 1.00 0.00 C ATOM 267 O GLU A 17 1.351 4.531 -6.467 1.00 0.00 O ATOM 268 CB GLU A 17 -0.709 6.108 -4.992 1.00 0.00 C ATOM 269 CG GLU A 17 0.339 7.126 -5.393 1.00 0.00 C ATOM 270 CD GLU A 17 -0.041 7.929 -6.606 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.742 8.947 -6.460 1.00 0.00 O ATOM 272 OE2 GLU A 17 0.389 7.588 -7.722 1.00 0.00 O ATOM 0 H GLU A 17 -2.905 4.143 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.259 5.503 -6.970 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.636 6.637 -4.773 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.388 5.631 -4.066 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.514 7.804 -4.558 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.280 6.611 -5.588 1.00 0.00 H new ATOM 279 N GLY A 18 -0.085 2.802 -6.504 1.00 0.00 N ATOM 280 CA GLY A 18 0.937 1.823 -6.777 1.00 0.00 C ATOM 281 C GLY A 18 1.872 1.654 -5.610 1.00 0.00 C ATOM 282 O GLY A 18 3.092 1.566 -5.786 1.00 0.00 O ATOM 0 H GLY A 18 -1.030 2.421 -6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.471 0.866 -7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.505 2.125 -7.657 1.00 0.00 H new ATOM 286 N MET A 19 1.320 1.625 -4.420 1.00 0.00 N ATOM 287 CA MET A 19 2.130 1.497 -3.231 1.00 0.00 C ATOM 288 C MET A 19 2.214 0.048 -2.807 1.00 0.00 C ATOM 289 O MET A 19 1.390 -0.785 -3.222 1.00 0.00 O ATOM 290 CB MET A 19 1.624 2.404 -2.099 1.00 0.00 C ATOM 291 CG MET A 19 1.719 3.890 -2.434 1.00 0.00 C ATOM 292 SD MET A 19 1.232 4.961 -1.074 1.00 0.00 S ATOM 293 CE MET A 19 1.416 6.582 -1.829 1.00 0.00 C ATOM 0 H MET A 19 0.316 1.688 -4.249 1.00 0.00 H new ATOM 0 HA MET A 19 3.139 1.835 -3.466 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.587 2.153 -1.877 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.201 2.204 -1.196 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.743 4.125 -2.723 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.088 4.101 -3.297 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.695 7.309 -1.066 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.192 6.541 -2.593 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.472 6.880 -2.286 1.00 0.00 H new ATOM 303 N VAL A 20 3.191 -0.265 -2.008 1.00 0.00 N ATOM 304 CA VAL A 20 3.451 -1.635 -1.644 1.00 0.00 C ATOM 305 C VAL A 20 2.872 -1.959 -0.277 1.00 0.00 C ATOM 306 O VAL A 20 3.041 -1.195 0.678 1.00 0.00 O ATOM 307 CB VAL A 20 4.977 -1.949 -1.667 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.244 -3.413 -1.347 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.581 -1.584 -3.019 1.00 0.00 C ATOM 0 H VAL A 20 3.828 0.413 -1.591 1.00 0.00 H new ATOM 0 HA VAL A 20 2.960 -2.264 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 20 5.452 -1.342 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.317 -3.601 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.857 -3.645 -0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.749 -4.043 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.647 -1.811 -3.014 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.091 -2.160 -3.804 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.437 -0.520 -3.206 1.00 0.00 H new ATOM 319 N CYS A 21 2.181 -3.073 -0.210 1.00 0.00 N ATOM 320 CA CYS A 21 1.612 -3.578 1.016 1.00 0.00 C ATOM 321 C CYS A 21 2.706 -4.243 1.832 1.00 0.00 C ATOM 322 O CYS A 21 3.564 -4.944 1.279 1.00 0.00 O ATOM 323 CB CYS A 21 0.489 -4.579 0.706 1.00 0.00 C ATOM 324 SG CYS A 21 -0.245 -5.397 2.169 1.00 0.00 S ATOM 0 H CYS A 21 1.996 -3.664 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 21 1.185 -2.755 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.301 -4.059 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.881 -5.346 0.038 1.00 0.00 H new ATOM 329 N ARG A 22 2.695 -3.994 3.116 1.00 0.00 N ATOM 330 CA ARG A 22 3.667 -4.511 4.039 1.00 0.00 C ATOM 331 C ARG A 22 3.115 -4.162 5.411 1.00 0.00 C ATOM 332 O ARG A 22 1.890 -4.130 5.562 1.00 0.00 O ATOM 333 CB ARG A 22 5.011 -3.807 3.781 1.00 0.00 C ATOM 334 CG ARG A 22 6.260 -4.631 4.110 1.00 0.00 C ATOM 335 CD ARG A 22 6.356 -5.899 3.247 1.00 0.00 C ATOM 336 NE ARG A 22 5.496 -7.008 3.717 1.00 0.00 N ATOM 337 CZ ARG A 22 4.815 -7.858 2.926 1.00 0.00 C ATOM 338 NH1 ARG A 22 4.693 -7.620 1.626 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.235 -8.931 3.455 1.00 0.00 N ATOM 0 H ARG A 22 1.988 -3.408 3.559 1.00 0.00 H new ATOM 0 HA ARG A 22 3.838 -5.583 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.054 -3.517 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.038 -2.888 4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.149 -4.019 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.243 -4.910 5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.084 -5.650 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.392 -6.237 3.229 1.00 0.00 H new ATOM 0 HE ARG A 22 5.412 -7.139 4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.117 -6.787 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.175 -8.270 1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.307 -9.108 4.457 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.718 -9.577 2.859 1.00 0.00 H new ATOM 353 N LEU A 23 3.982 -3.913 6.396 1.00 0.00 N ATOM 354 CA LEU A 23 3.546 -3.452 7.739 1.00 0.00 C ATOM 355 C LEU A 23 2.634 -2.233 7.599 1.00 0.00 C ATOM 356 O LEU A 23 1.655 -2.075 8.324 1.00 0.00 O ATOM 357 CB LEU A 23 4.751 -3.128 8.685 1.00 0.00 C ATOM 358 CG LEU A 23 5.749 -2.006 8.281 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.649 -1.671 9.454 1.00 0.00 C ATOM 360 CD2 LEU A 23 6.622 -2.415 7.101 1.00 0.00 C ATOM 0 H LEU A 23 4.992 -4.020 6.300 1.00 0.00 H new ATOM 0 HA LEU A 23 2.995 -4.271 8.201 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.342 -2.868 9.661 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.324 -4.046 8.814 1.00 0.00 H new ATOM 0 HG LEU A 23 5.157 -1.139 7.989 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.346 -0.884 9.165 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.042 -1.328 10.292 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.207 -2.559 9.750 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.304 -1.601 6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.197 -3.303 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.991 -2.634 6.240 1.00 0.00 H new ATOM 372 N TRP A 24 2.976 -1.406 6.648 1.00 0.00 N ATOM 373 CA TRP A 24 2.199 -0.283 6.229 1.00 0.00 C ATOM 374 C TRP A 24 2.380 -0.148 4.752 1.00 0.00 C ATOM 375 O TRP A 24 3.441 -0.521 4.226 1.00 0.00 O ATOM 376 CB TRP A 24 2.626 1.034 6.918 1.00 0.00 C ATOM 377 CG TRP A 24 1.980 1.289 8.245 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.742 1.807 8.459 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.546 1.078 9.529 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.498 1.912 9.801 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.590 1.472 10.481 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.762 0.588 9.966 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.822 1.390 11.842 1.00 0.00 C ATOM 384 CZ3 TRP A 24 3.998 0.506 11.319 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.029 0.904 12.243 1.00 0.00 C ATOM 0 H TRP A 24 3.845 -1.506 6.123 1.00 0.00 H new ATOM 0 HA TRP A 24 1.159 -0.455 6.505 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.708 1.022 7.053 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.397 1.866 6.253 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.050 2.095 7.681 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.362 2.263 10.222 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.514 0.275 9.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.075 1.699 12.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.946 0.128 11.672 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.242 0.824 13.299 1.00 0.00 H new ATOM 396 N CYS A 25 1.356 0.307 4.086 1.00 0.00 N ATOM 397 CA CYS A 25 1.443 0.644 2.696 1.00 0.00 C ATOM 398 C CYS A 25 2.331 1.816 2.605 1.00 0.00 C ATOM 399 O CYS A 25 2.089 2.800 3.282 1.00 0.00 O ATOM 400 CB CYS A 25 0.083 1.051 2.136 1.00 0.00 C ATOM 401 SG CYS A 25 -1.164 -0.257 2.112 1.00 0.00 S ATOM 0 H CYS A 25 0.434 0.455 4.496 1.00 0.00 H new ATOM 0 HA CYS A 25 1.806 -0.216 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.300 1.885 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.222 1.417 1.119 1.00 0.00 H new ATOM 406 N LYS A 26 3.382 1.695 1.865 1.00 0.00 N ATOM 407 CA LYS A 26 4.289 2.780 1.665 1.00 0.00 C ATOM 408 C LYS A 26 4.657 2.838 0.223 1.00 0.00 C ATOM 409 O LYS A 26 4.438 1.864 -0.524 1.00 0.00 O ATOM 410 CB LYS A 26 5.524 2.695 2.583 1.00 0.00 C ATOM 411 CG LYS A 26 5.182 2.889 4.063 1.00 0.00 C ATOM 412 CD LYS A 26 6.392 2.818 4.979 1.00 0.00 C ATOM 413 CE LYS A 26 7.358 3.963 4.721 1.00 0.00 C ATOM 414 NZ LYS A 26 8.475 3.977 5.682 1.00 0.00 N ATOM 0 H LYS A 26 3.639 0.836 1.378 1.00 0.00 H new ATOM 0 HA LYS A 26 3.794 3.710 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.003 1.725 2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.248 3.452 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.695 3.856 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.463 2.127 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.064 2.845 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.905 1.868 4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.753 3.881 3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.820 4.909 4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.108 4.774 5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.101 4.081 6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.005 3.085 5.611 1.00 0.00 H new