USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 191 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 CYS N :NH3+ 164:sc= 0.165 (180deg=0.0914) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.388 X(o=0.39,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 121:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0325) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0217) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.0307 (180deg=-0.219) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 1.77 (180deg=0.204) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.618 -5.202 4.192 1.00 0.00 N ATOM 2 CA CYS A 1 -4.437 -4.447 4.535 1.00 0.00 C ATOM 3 C CYS A 1 -4.460 -3.093 3.869 1.00 0.00 C ATOM 4 O CYS A 1 -4.471 -2.978 2.627 1.00 0.00 O ATOM 5 CB CYS A 1 -3.182 -5.246 4.221 1.00 0.00 C ATOM 6 SG CYS A 1 -3.090 -6.765 5.243 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.468 -6.205 4.424 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.430 -4.840 4.731 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.807 -5.107 3.174 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.427 -4.263 5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.173 -5.514 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.301 -4.630 4.401 1.00 0.00 H new ATOM 13 N SER A 2 -4.497 -2.070 4.686 1.00 0.00 N ATOM 14 CA SER A 2 -4.626 -0.728 4.220 1.00 0.00 C ATOM 15 C SER A 2 -3.319 0.049 4.419 1.00 0.00 C ATOM 16 O SER A 2 -2.371 -0.438 5.043 1.00 0.00 O ATOM 17 CB SER A 2 -5.763 -0.057 4.986 1.00 0.00 C ATOM 18 OG SER A 2 -6.928 -0.883 4.972 1.00 0.00 O ATOM 0 H SER A 2 -4.437 -2.155 5.701 1.00 0.00 H new ATOM 0 HA SER A 2 -4.846 -0.734 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.455 0.132 6.015 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.990 0.911 4.539 1.00 0.00 H new ATOM 0 HG SER A 2 -7.648 -0.441 5.468 1.00 0.00 H new ATOM 24 N TYR A 3 -3.296 1.232 3.885 1.00 0.00 N ATOM 25 CA TYR A 3 -2.193 2.146 3.975 1.00 0.00 C ATOM 26 C TYR A 3 -2.808 3.535 4.037 1.00 0.00 C ATOM 27 O TYR A 3 -3.975 3.692 3.726 1.00 0.00 O ATOM 28 CB TYR A 3 -1.276 1.980 2.730 1.00 0.00 C ATOM 29 CG TYR A 3 -0.147 2.993 2.615 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.992 2.893 3.398 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.239 4.061 1.729 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.002 3.829 3.307 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.765 4.993 1.627 1.00 0.00 C ATOM 34 CZ TYR A 3 1.882 4.876 2.419 1.00 0.00 C ATOM 35 OH TYR A 3 2.874 5.815 2.338 1.00 0.00 O ATOM 0 H TYR A 3 -4.080 1.605 3.350 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.571 1.965 4.852 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.844 0.979 2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.893 2.045 1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.091 2.070 4.090 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.118 4.160 1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.881 3.742 3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.677 5.812 0.929 1.00 0.00 H new ATOM 0 HH TYR A 3 2.636 6.485 1.663 1.00 0.00 H new ATOM 45 N THR A 4 -2.096 4.512 4.472 1.00 0.00 N ATOM 46 CA THR A 4 -2.639 5.833 4.499 1.00 0.00 C ATOM 47 C THR A 4 -1.635 6.836 3.934 1.00 0.00 C ATOM 48 O THR A 4 -0.487 6.905 4.380 1.00 0.00 O ATOM 49 CB THR A 4 -3.088 6.218 5.927 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.972 5.198 6.422 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.841 7.535 5.919 1.00 0.00 C ATOM 0 H THR A 4 -1.139 4.428 4.814 1.00 0.00 H new ATOM 0 HA THR A 4 -3.525 5.856 3.864 1.00 0.00 H new ATOM 0 HB THR A 4 -2.204 6.315 6.557 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.263 5.429 7.329 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.147 7.785 6.935 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.194 8.322 5.531 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.724 7.446 5.286 1.00 0.00 H new ATOM 59 N CYS A 5 -2.068 7.558 2.934 1.00 0.00 N ATOM 60 CA CYS A 5 -1.277 8.579 2.294 1.00 0.00 C ATOM 61 C CYS A 5 -1.817 9.918 2.763 1.00 0.00 C ATOM 62 O CYS A 5 -2.845 10.382 2.269 1.00 0.00 O ATOM 63 CB CYS A 5 -1.379 8.439 0.760 1.00 0.00 C ATOM 64 SG CYS A 5 -0.487 9.703 -0.211 1.00 0.00 S ATOM 0 H CYS A 5 -3.000 7.451 2.533 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.223 8.489 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.001 7.456 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.432 8.468 0.480 1.00 0.00 H new ATOM 83 N PRO A 7 -4.102 12.213 4.546 1.00 0.00 N ATOM 84 CA PRO A 7 -5.467 11.993 5.001 1.00 0.00 C ATOM 85 C PRO A 7 -6.215 10.961 4.127 1.00 0.00 C ATOM 86 O PRO A 7 -7.337 10.545 4.448 1.00 0.00 O ATOM 87 CB PRO A 7 -6.091 13.380 4.846 1.00 0.00 C ATOM 88 CG PRO A 7 -5.381 13.997 3.678 1.00 0.00 C ATOM 89 CD PRO A 7 -4.023 13.334 3.577 1.00 0.00 C ATOM 0 HA PRO A 7 -5.514 11.590 6.013 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.164 13.312 4.665 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.957 13.976 5.749 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.950 13.849 2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.274 15.073 3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.827 12.976 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.220 14.026 3.831 1.00 0.00 H new ATOM 97 N GLN A 8 -5.579 10.537 3.053 1.00 0.00 N ATOM 98 CA GLN A 8 -6.174 9.632 2.095 1.00 0.00 C ATOM 99 C GLN A 8 -5.945 8.190 2.502 1.00 0.00 C ATOM 100 O GLN A 8 -4.800 7.714 2.538 1.00 0.00 O ATOM 101 CB GLN A 8 -5.578 9.883 0.699 1.00 0.00 C ATOM 102 CG GLN A 8 -6.097 8.971 -0.421 1.00 0.00 C ATOM 103 CD GLN A 8 -7.584 9.114 -0.665 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.013 9.972 -1.440 1.00 0.00 O ATOM 105 NE2 GLN A 8 -8.367 8.239 -0.092 1.00 0.00 N ATOM 0 H GLN A 8 -4.626 10.815 2.820 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.248 9.816 2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.776 10.918 0.421 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.496 9.771 0.761 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.561 9.197 -1.343 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.875 7.934 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.976 7.544 0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.369 8.251 -0.280 1.00 0.00 H new ATOM 114 N THR A 9 -7.008 7.512 2.831 1.00 0.00 N ATOM 115 CA THR A 9 -6.942 6.112 3.121 1.00 0.00 C ATOM 116 C THR A 9 -6.703 5.361 1.819 1.00 0.00 C ATOM 117 O THR A 9 -7.371 5.608 0.806 1.00 0.00 O ATOM 118 CB THR A 9 -8.235 5.639 3.819 1.00 0.00 C ATOM 119 OG1 THR A 9 -8.459 6.456 4.987 1.00 0.00 O ATOM 120 CG2 THR A 9 -8.134 4.174 4.243 1.00 0.00 C ATOM 0 H THR A 9 -7.942 7.915 2.905 1.00 0.00 H new ATOM 0 HA THR A 9 -6.119 5.910 3.807 1.00 0.00 H new ATOM 0 HB THR A 9 -9.063 5.734 3.117 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.279 6.165 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.060 3.872 4.731 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.967 3.551 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.302 4.052 4.936 1.00 0.00 H new ATOM 128 N TYR A 10 -5.732 4.508 1.845 1.00 0.00 N ATOM 129 CA TYR A 10 -5.302 3.781 0.707 1.00 0.00 C ATOM 130 C TYR A 10 -5.426 2.298 1.036 1.00 0.00 C ATOM 131 O TYR A 10 -5.397 1.916 2.203 1.00 0.00 O ATOM 132 CB TYR A 10 -3.847 4.169 0.427 1.00 0.00 C ATOM 133 CG TYR A 10 -3.294 3.685 -0.879 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.579 4.358 -2.042 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.478 2.572 -0.945 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.070 3.936 -3.250 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.965 2.140 -2.142 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.264 2.827 -3.291 1.00 0.00 C ATOM 139 OH TYR A 10 -1.763 2.397 -4.481 1.00 0.00 O ATOM 0 H TYR A 10 -5.202 4.295 2.690 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.900 4.000 -0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.766 5.256 0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.224 3.781 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.212 5.232 -2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.240 2.033 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.303 4.474 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.331 1.266 -2.179 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.211 1.601 -4.335 1.00 0.00 H new ATOM 149 N THR A 11 -5.580 1.482 0.056 1.00 0.00 N ATOM 150 CA THR A 11 -5.747 0.078 0.279 1.00 0.00 C ATOM 151 C THR A 11 -4.936 -0.683 -0.754 1.00 0.00 C ATOM 152 O THR A 11 -4.750 -0.203 -1.878 1.00 0.00 O ATOM 153 CB THR A 11 -7.246 -0.295 0.186 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.008 0.557 1.066 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.485 -1.743 0.575 1.00 0.00 C ATOM 0 H THR A 11 -5.595 1.761 -0.925 1.00 0.00 H new ATOM 0 HA THR A 11 -5.394 -0.187 1.276 1.00 0.00 H new ATOM 0 HB THR A 11 -7.562 -0.159 -0.848 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.958 0.323 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.548 -1.970 0.498 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.925 -2.397 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.153 -1.904 1.601 1.00 0.00 H new ATOM 163 N PHE A 12 -4.413 -1.822 -0.374 1.00 0.00 N ATOM 164 CA PHE A 12 -3.642 -2.612 -1.278 1.00 0.00 C ATOM 165 C PHE A 12 -4.417 -3.900 -1.547 1.00 0.00 C ATOM 166 O PHE A 12 -5.041 -4.423 -0.631 1.00 0.00 O ATOM 167 CB PHE A 12 -2.285 -2.934 -0.660 1.00 0.00 C ATOM 168 CG PHE A 12 -1.257 -3.263 -1.683 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.546 -2.257 -2.301 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.016 -4.564 -2.043 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.387 -2.551 -3.266 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.082 -4.868 -3.004 1.00 0.00 C ATOM 173 CZ PHE A 12 0.618 -3.862 -3.619 1.00 0.00 C ATOM 0 H PHE A 12 -4.512 -2.217 0.561 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.471 -2.071 -2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.947 -2.082 -0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.392 -3.774 0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.724 -1.228 -2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.567 -5.360 -1.565 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.938 -1.756 -3.746 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.100 -5.898 -3.274 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.349 -4.097 -4.379 1.00 0.00 H new ATOM 183 N PRO A 13 -4.446 -4.392 -2.796 1.00 0.00 N ATOM 184 CA PRO A 13 -5.164 -5.628 -3.142 1.00 0.00 C ATOM 185 C PRO A 13 -4.600 -6.875 -2.426 1.00 0.00 C ATOM 186 O PRO A 13 -5.302 -7.537 -1.664 1.00 0.00 O ATOM 187 CB PRO A 13 -4.978 -5.746 -4.668 1.00 0.00 C ATOM 188 CG PRO A 13 -3.797 -4.888 -4.983 1.00 0.00 C ATOM 189 CD PRO A 13 -3.819 -3.772 -3.984 1.00 0.00 C ATOM 0 HA PRO A 13 -6.207 -5.581 -2.830 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.804 -6.780 -4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.866 -5.406 -5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.871 -5.458 -4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.856 -4.502 -6.001 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.815 -3.408 -3.765 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.395 -2.920 -4.345 1.00 0.00 H new ATOM 197 N THR A 14 -3.348 -7.170 -2.659 1.00 0.00 N ATOM 198 CA THR A 14 -2.716 -8.327 -2.096 1.00 0.00 C ATOM 199 C THR A 14 -1.853 -7.950 -0.891 1.00 0.00 C ATOM 200 O THR A 14 -0.766 -7.398 -1.043 1.00 0.00 O ATOM 201 CB THR A 14 -1.877 -9.024 -3.175 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.869 -8.194 -4.379 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.469 -10.382 -3.505 1.00 0.00 C ATOM 0 H THR A 14 -2.736 -6.607 -3.250 1.00 0.00 H new ATOM 0 HA THR A 14 -3.485 -9.014 -1.743 1.00 0.00 H new ATOM 0 HB THR A 14 -0.861 -9.163 -2.807 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.946 -7.952 -4.603 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.864 -10.866 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.481 -11.001 -2.608 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.487 -10.255 -3.872 1.00 0.00 H new ATOM 211 N CYS A 15 -2.346 -8.244 0.291 1.00 0.00 N ATOM 212 CA CYS A 15 -1.676 -7.890 1.542 1.00 0.00 C ATOM 213 C CYS A 15 -0.236 -8.427 1.639 1.00 0.00 C ATOM 214 O CYS A 15 0.662 -7.718 2.095 1.00 0.00 O ATOM 215 CB CYS A 15 -2.487 -8.351 2.746 1.00 0.00 C ATOM 216 SG CYS A 15 -1.714 -7.926 4.339 1.00 0.00 S ATOM 0 H CYS A 15 -3.228 -8.739 0.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.608 -6.802 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.479 -7.903 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.622 -9.431 2.692 1.00 0.00 H new ATOM 221 N GLU A 16 -0.004 -9.641 1.167 1.00 0.00 N ATOM 222 CA GLU A 16 1.335 -10.237 1.247 1.00 0.00 C ATOM 223 C GLU A 16 2.305 -9.502 0.324 1.00 0.00 C ATOM 224 O GLU A 16 3.501 -9.417 0.583 1.00 0.00 O ATOM 225 CB GLU A 16 1.280 -11.723 0.904 1.00 0.00 C ATOM 226 CG GLU A 16 0.770 -12.020 -0.492 1.00 0.00 C ATOM 227 CD GLU A 16 0.664 -13.483 -0.756 1.00 0.00 C ATOM 228 OE1 GLU A 16 1.688 -14.114 -1.050 1.00 0.00 O ATOM 229 OE2 GLU A 16 -0.452 -14.033 -0.691 1.00 0.00 O ATOM 0 H GLU A 16 -0.710 -10.233 0.729 1.00 0.00 H new ATOM 0 HA GLU A 16 1.698 -10.137 2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.279 -12.146 1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.640 -12.228 1.628 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.208 -11.557 -0.625 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.439 -11.568 -1.225 1.00 0.00 H new ATOM 236 N GLU A 17 1.753 -8.922 -0.706 1.00 0.00 N ATOM 237 CA GLU A 17 2.500 -8.207 -1.698 1.00 0.00 C ATOM 238 C GLU A 17 2.701 -6.765 -1.236 1.00 0.00 C ATOM 239 O GLU A 17 3.678 -6.112 -1.597 1.00 0.00 O ATOM 240 CB GLU A 17 1.724 -8.277 -3.003 1.00 0.00 C ATOM 241 CG GLU A 17 2.337 -7.576 -4.187 1.00 0.00 C ATOM 242 CD GLU A 17 1.491 -7.774 -5.405 1.00 0.00 C ATOM 243 OE1 GLU A 17 1.856 -8.589 -6.273 1.00 0.00 O ATOM 244 OE2 GLU A 17 0.402 -7.166 -5.495 1.00 0.00 O ATOM 0 H GLU A 17 0.748 -8.935 -0.881 1.00 0.00 H new ATOM 0 HA GLU A 17 3.487 -8.644 -1.847 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.586 -9.327 -3.262 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.733 -7.857 -2.833 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.438 -6.511 -3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.341 -7.962 -4.367 1.00 0.00 H new ATOM 251 N ALA A 18 1.780 -6.296 -0.394 1.00 0.00 N ATOM 252 CA ALA A 18 1.820 -4.941 0.172 1.00 0.00 C ATOM 253 C ALA A 18 3.106 -4.687 0.932 1.00 0.00 C ATOM 254 O ALA A 18 3.638 -3.593 0.898 1.00 0.00 O ATOM 255 CB ALA A 18 0.627 -4.698 1.085 1.00 0.00 C ATOM 0 H ALA A 18 0.980 -6.846 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 18 1.776 -4.245 -0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.680 -3.688 1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.296 -4.813 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.641 -5.419 1.902 1.00 0.00 H new ATOM 261 N LYS A 19 3.622 -5.713 1.582 1.00 0.00 N ATOM 262 CA LYS A 19 4.856 -5.581 2.356 1.00 0.00 C ATOM 263 C LYS A 19 6.100 -5.576 1.464 1.00 0.00 C ATOM 264 O LYS A 19 7.221 -5.358 1.934 1.00 0.00 O ATOM 265 CB LYS A 19 4.960 -6.627 3.488 1.00 0.00 C ATOM 266 CG LYS A 19 4.121 -6.308 4.744 1.00 0.00 C ATOM 267 CD LYS A 19 2.625 -6.236 4.465 1.00 0.00 C ATOM 268 CE LYS A 19 1.824 -5.843 5.703 1.00 0.00 C ATOM 269 NZ LYS A 19 1.941 -6.823 6.809 1.00 0.00 N ATOM 0 H LYS A 19 3.212 -6.647 1.594 1.00 0.00 H new ATOM 0 HA LYS A 19 4.810 -4.605 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.650 -7.596 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.006 -6.722 3.781 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.307 -7.071 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.452 -5.357 5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.440 -5.513 3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.278 -7.204 4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.163 -4.868 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.774 -5.736 5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.310 -6.545 7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.672 -7.767 6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.923 -6.845 7.151 1.00 0.00 H new ATOM 283 N LYS A 20 5.894 -5.786 0.190 1.00 0.00 N ATOM 284 CA LYS A 20 6.952 -5.734 -0.782 1.00 0.00 C ATOM 285 C LYS A 20 6.818 -4.476 -1.633 1.00 0.00 C ATOM 286 O LYS A 20 7.753 -3.682 -1.738 1.00 0.00 O ATOM 287 CB LYS A 20 6.933 -6.998 -1.673 1.00 0.00 C ATOM 288 CG LYS A 20 7.878 -6.958 -2.881 1.00 0.00 C ATOM 289 CD LYS A 20 9.329 -6.779 -2.475 1.00 0.00 C ATOM 290 CE LYS A 20 10.255 -6.657 -3.692 1.00 0.00 C ATOM 291 NZ LYS A 20 10.276 -7.880 -4.529 1.00 0.00 N ATOM 0 H LYS A 20 4.978 -6.000 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 20 7.907 -5.702 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.191 -7.861 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.916 -7.155 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.774 -7.882 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.585 -6.142 -3.541 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.425 -5.887 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.642 -7.626 -1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.935 -5.812 -4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.267 -6.439 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.981 -7.770 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.526 -8.700 -3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.336 -8.029 -4.949 1.00 0.00 H new ATOM 305 N MET A 21 5.649 -4.278 -2.184 1.00 0.00 N ATOM 306 CA MET A 21 5.395 -3.228 -3.121 1.00 0.00 C ATOM 307 C MET A 21 5.473 -1.846 -2.509 1.00 0.00 C ATOM 308 O MET A 21 4.927 -1.569 -1.418 1.00 0.00 O ATOM 309 CB MET A 21 4.061 -3.439 -3.835 1.00 0.00 C ATOM 310 CG MET A 21 3.785 -2.428 -4.942 1.00 0.00 C ATOM 311 SD MET A 21 5.075 -2.434 -6.204 1.00 0.00 S ATOM 312 CE MET A 21 4.448 -1.200 -7.343 1.00 0.00 C ATOM 0 H MET A 21 4.833 -4.857 -1.986 1.00 0.00 H new ATOM 0 HA MET A 21 6.196 -3.279 -3.858 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.043 -4.442 -4.260 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.256 -3.389 -3.102 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.824 -2.652 -5.405 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.706 -1.430 -4.510 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.139 -1.091 -8.179 1.00 0.00 H new ATOM 0 HE2 MET A 21 3.473 -1.512 -7.717 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.350 -0.245 -6.827 1.00 0.00 H new ATOM 322 N LYS A 22 6.175 -1.014 -3.220 1.00 0.00 N ATOM 323 CA LYS A 22 6.361 0.384 -2.904 1.00 0.00 C ATOM 324 C LYS A 22 5.015 1.096 -2.920 1.00 0.00 C ATOM 325 O LYS A 22 4.166 0.829 -3.798 1.00 0.00 O ATOM 326 CB LYS A 22 7.282 1.016 -3.938 1.00 0.00 C ATOM 327 CG LYS A 22 8.660 0.392 -4.012 1.00 0.00 C ATOM 328 CD LYS A 22 9.490 1.059 -5.088 1.00 0.00 C ATOM 329 CE LYS A 22 10.900 0.506 -5.144 1.00 0.00 C ATOM 330 NZ LYS A 22 11.647 0.772 -3.905 1.00 0.00 N ATOM 0 H LYS A 22 6.657 -1.296 -4.074 1.00 0.00 H new ATOM 0 HA LYS A 22 6.806 0.476 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.811 0.945 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.388 2.077 -3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.160 0.487 -3.048 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.572 -0.674 -4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.008 0.920 -6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.529 2.132 -4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.861 -0.569 -5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.429 0.948 -5.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.659 0.596 -4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.508 1.763 -3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.302 0.145 -3.150 1.00 0.00 H new ATOM 344 N LYS A 23 4.815 1.988 -1.989 1.00 0.00 N ATOM 345 CA LYS A 23 3.542 2.652 -1.858 1.00 0.00 C ATOM 346 C LYS A 23 3.465 3.858 -2.768 1.00 0.00 C ATOM 347 O LYS A 23 4.433 4.621 -2.895 1.00 0.00 O ATOM 348 CB LYS A 23 3.288 3.056 -0.408 1.00 0.00 C ATOM 349 CG LYS A 23 3.416 1.907 0.585 1.00 0.00 C ATOM 350 CD LYS A 23 2.479 0.751 0.262 1.00 0.00 C ATOM 351 CE LYS A 23 2.653 -0.392 1.250 1.00 0.00 C ATOM 352 NZ LYS A 23 4.038 -0.930 1.257 1.00 0.00 N ATOM 0 H LYS A 23 5.517 2.274 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 23 2.765 1.950 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.991 3.842 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.287 3.481 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.445 1.547 0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.203 2.273 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.446 1.100 0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.674 0.394 -0.749 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.396 -0.045 2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.957 -1.193 1.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.017 -1.940 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.461 -0.813 0.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.607 -0.414 1.958 1.00 0.00 H new ATOM 366 N ARG A 24 2.338 4.015 -3.408 1.00 0.00 N ATOM 367 CA ARG A 24 2.113 5.113 -4.312 1.00 0.00 C ATOM 368 C ARG A 24 1.438 6.257 -3.577 1.00 0.00 C ATOM 369 O ARG A 24 0.212 6.325 -3.475 1.00 0.00 O ATOM 370 CB ARG A 24 1.298 4.641 -5.533 1.00 0.00 C ATOM 371 CG ARG A 24 0.926 5.701 -6.588 1.00 0.00 C ATOM 372 CD ARG A 24 2.134 6.439 -7.173 1.00 0.00 C ATOM 373 NE ARG A 24 2.577 7.571 -6.333 1.00 0.00 N ATOM 374 CZ ARG A 24 3.768 8.191 -6.423 1.00 0.00 C ATOM 375 NH1 ARG A 24 4.695 7.754 -7.269 1.00 0.00 N ATOM 376 NH2 ARG A 24 4.017 9.254 -5.665 1.00 0.00 N ATOM 0 H ARG A 24 1.544 3.381 -3.317 1.00 0.00 H new ATOM 0 HA ARG A 24 3.068 5.481 -4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.863 3.853 -6.031 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.375 4.190 -5.168 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.379 5.218 -7.398 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.251 6.428 -6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.959 5.737 -7.293 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.882 6.808 -8.167 1.00 0.00 H new ATOM 0 HE ARG A 24 1.925 7.911 -5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.507 6.942 -7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.595 8.230 -7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.307 9.597 -5.018 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.918 9.727 -5.730 1.00 0.00 H new ATOM 390 N CYS A 25 2.250 7.102 -3.014 1.00 0.00 N ATOM 391 CA CYS A 25 1.792 8.259 -2.300 1.00 0.00 C ATOM 392 C CYS A 25 2.554 9.459 -2.831 1.00 0.00 C ATOM 393 O CYS A 25 3.626 9.782 -2.308 1.00 0.00 O ATOM 394 CB CYS A 25 2.022 8.067 -0.783 1.00 0.00 C ATOM 395 SG CYS A 25 1.462 9.450 0.279 1.00 0.00 S ATOM 396 OXT CYS A 25 2.132 10.037 -3.851 1.00 0.00 O ATOM 0 H CYS A 25 3.265 7.006 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 25 0.723 8.413 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.509 7.158 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.087 7.908 -0.612 1.00 0.00 H new