USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 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 Set 1.1: A 3 TYR OH : rot -157:sc= 0.85 USER MOD Set 1.2: A 21 MET CE :methyl -151:sc= 0 (180deg=-0.0724) USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.298 (180deg=0.00202) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.48) 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 -170:sc= 1.24 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= 2.17 (180deg=1.45) USER MOD Single : A 20 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.705 -5.544 5.720 1.00 0.00 N ATOM 2 CA CYS A 1 -2.823 -4.589 5.052 1.00 0.00 C ATOM 3 C CYS A 1 -3.558 -3.345 4.627 1.00 0.00 C ATOM 4 O CYS A 1 -4.319 -3.354 3.647 1.00 0.00 O ATOM 5 CB CYS A 1 -2.148 -5.210 3.838 1.00 0.00 C ATOM 6 SG CYS A 1 -0.947 -6.522 4.217 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.424 -6.513 5.466 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.633 -5.422 6.750 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.687 -5.378 5.420 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.063 -4.313 5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.917 -5.620 3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.640 -4.423 3.280 1.00 0.00 H new ATOM 13 N SER A 2 -3.369 -2.295 5.361 1.00 0.00 N ATOM 14 CA SER A 2 -3.915 -1.035 5.008 1.00 0.00 C ATOM 15 C SER A 2 -2.752 -0.118 4.680 1.00 0.00 C ATOM 16 O SER A 2 -1.712 -0.149 5.347 1.00 0.00 O ATOM 17 CB SER A 2 -4.736 -0.482 6.158 1.00 0.00 C ATOM 18 OG SER A 2 -5.671 -1.467 6.622 1.00 0.00 O ATOM 0 H SER A 2 -2.828 -2.293 6.226 1.00 0.00 H new ATOM 0 HA SER A 2 -4.579 -1.122 4.148 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.077 -0.184 6.973 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.269 0.412 5.836 1.00 0.00 H new ATOM 0 HG SER A 2 -6.193 -1.098 7.365 1.00 0.00 H new ATOM 24 N TYR A 3 -2.905 0.641 3.663 1.00 0.00 N ATOM 25 CA TYR A 3 -1.881 1.524 3.183 1.00 0.00 C ATOM 26 C TYR A 3 -2.364 2.950 3.316 1.00 0.00 C ATOM 27 O TYR A 3 -3.556 3.214 3.217 1.00 0.00 O ATOM 28 CB TYR A 3 -1.561 1.180 1.712 1.00 0.00 C ATOM 29 CG TYR A 3 -0.583 2.114 1.038 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.771 2.041 1.301 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.023 3.075 0.140 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.657 2.897 0.696 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.145 3.931 -0.470 1.00 0.00 C ATOM 34 CZ TYR A 3 1.197 3.843 -0.189 1.00 0.00 C ATOM 35 OH TYR A 3 2.078 4.705 -0.794 1.00 0.00 O ATOM 0 H TYR A 3 -3.766 0.676 3.117 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.969 1.408 3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.161 0.167 1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.491 1.180 1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.138 1.298 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.077 3.150 -0.082 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.712 2.828 0.915 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.506 4.672 -1.168 1.00 0.00 H new ATOM 0 HH TYR A 3 1.600 5.509 -1.086 1.00 0.00 H new ATOM 45 N THR A 4 -1.478 3.852 3.561 1.00 0.00 N ATOM 46 CA THR A 4 -1.856 5.226 3.668 1.00 0.00 C ATOM 47 C THR A 4 -1.299 6.001 2.489 1.00 0.00 C ATOM 48 O THR A 4 -0.100 5.997 2.244 1.00 0.00 O ATOM 49 CB THR A 4 -1.385 5.825 5.006 1.00 0.00 C ATOM 50 OG1 THR A 4 -1.845 4.969 6.068 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.960 7.220 5.210 1.00 0.00 C ATOM 0 H THR A 4 -0.484 3.667 3.692 1.00 0.00 H new ATOM 0 HA THR A 4 -2.943 5.297 3.648 1.00 0.00 H new ATOM 0 HB THR A 4 -0.297 5.898 5.003 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.554 5.332 6.930 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.612 7.621 6.162 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.631 7.871 4.400 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.049 7.168 5.214 1.00 0.00 H new ATOM 59 N CYS A 5 -2.166 6.612 1.747 1.00 0.00 N ATOM 60 CA CYS A 5 -1.765 7.375 0.616 1.00 0.00 C ATOM 61 C CYS A 5 -2.228 8.797 0.847 1.00 0.00 C ATOM 62 O CYS A 5 -3.413 9.103 0.680 1.00 0.00 O ATOM 63 CB CYS A 5 -2.374 6.794 -0.660 1.00 0.00 C ATOM 64 SG CYS A 5 -1.601 7.387 -2.192 1.00 0.00 S ATOM 0 H CYS A 5 -3.173 6.594 1.911 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.682 7.350 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.296 5.707 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.436 7.037 -0.685 1.00 0.00 H new ATOM 83 N PRO A 7 -3.820 11.646 2.684 1.00 0.00 N ATOM 84 CA PRO A 7 -4.858 11.631 3.702 1.00 0.00 C ATOM 85 C PRO A 7 -5.886 10.512 3.463 1.00 0.00 C ATOM 86 O PRO A 7 -6.947 10.480 4.096 1.00 0.00 O ATOM 87 CB PRO A 7 -5.517 12.990 3.500 1.00 0.00 C ATOM 88 CG PRO A 7 -5.417 13.238 2.026 1.00 0.00 C ATOM 89 CD PRO A 7 -4.198 12.489 1.535 1.00 0.00 C ATOM 0 HA PRO A 7 -4.466 11.454 4.703 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.555 12.981 3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.007 13.767 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.315 12.891 1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.324 14.304 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.425 11.888 0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.394 13.171 1.257 1.00 0.00 H new ATOM 97 N GLN A 8 -5.575 9.611 2.558 1.00 0.00 N ATOM 98 CA GLN A 8 -6.490 8.566 2.176 1.00 0.00 C ATOM 99 C GLN A 8 -5.969 7.209 2.613 1.00 0.00 C ATOM 100 O GLN A 8 -4.793 6.889 2.423 1.00 0.00 O ATOM 101 CB GLN A 8 -6.672 8.574 0.660 1.00 0.00 C ATOM 102 CG GLN A 8 -7.148 9.904 0.095 1.00 0.00 C ATOM 103 CD GLN A 8 -7.209 9.899 -1.415 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.440 8.867 -2.035 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.981 11.034 -2.020 1.00 0.00 N ATOM 0 H GLN A 8 -4.681 9.585 2.068 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.447 8.748 2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.724 8.311 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.389 7.799 0.387 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.136 10.133 0.495 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.478 10.697 0.426 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.792 11.874 -1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.992 11.080 -3.039 1.00 0.00 H new ATOM 114 N THR A 9 -6.817 6.430 3.202 1.00 0.00 N ATOM 115 CA THR A 9 -6.462 5.100 3.577 1.00 0.00 C ATOM 116 C THR A 9 -6.865 4.163 2.461 1.00 0.00 C ATOM 117 O THR A 9 -8.025 4.112 2.042 1.00 0.00 O ATOM 118 CB THR A 9 -7.100 4.691 4.924 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.711 5.645 5.933 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.630 3.302 5.348 1.00 0.00 C ATOM 0 H THR A 9 -7.773 6.697 3.436 1.00 0.00 H new ATOM 0 HA THR A 9 -5.384 5.044 3.727 1.00 0.00 H new ATOM 0 HB THR A 9 -8.184 4.673 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.112 5.395 6.791 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.092 3.036 6.299 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.916 2.574 4.589 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.546 3.303 5.460 1.00 0.00 H new ATOM 128 N TYR A 10 -5.911 3.473 1.964 1.00 0.00 N ATOM 129 CA TYR A 10 -6.098 2.612 0.870 1.00 0.00 C ATOM 130 C TYR A 10 -5.979 1.196 1.363 1.00 0.00 C ATOM 131 O TYR A 10 -4.960 0.820 1.926 1.00 0.00 O ATOM 132 CB TYR A 10 -5.014 2.902 -0.177 1.00 0.00 C ATOM 133 CG TYR A 10 -5.276 2.297 -1.530 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.876 1.008 -1.842 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.927 3.033 -2.493 1.00 0.00 C ATOM 136 CE1 TYR A 10 -5.130 0.466 -3.088 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.187 2.508 -3.741 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.789 1.225 -4.035 1.00 0.00 C ATOM 139 OH TYR A 10 -6.054 0.696 -5.278 1.00 0.00 O ATOM 0 H TYR A 10 -4.955 3.494 2.318 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.078 2.761 0.417 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.914 3.982 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.059 2.530 0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.358 0.418 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.240 4.042 -2.267 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.816 -0.541 -3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.700 3.101 -4.483 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.524 1.361 -5.823 1.00 0.00 H new ATOM 149 N THR A 11 -6.996 0.429 1.202 1.00 0.00 N ATOM 150 CA THR A 11 -6.906 -0.940 1.562 1.00 0.00 C ATOM 151 C THR A 11 -6.420 -1.672 0.340 1.00 0.00 C ATOM 152 O THR A 11 -7.116 -1.752 -0.670 1.00 0.00 O ATOM 153 CB THR A 11 -8.251 -1.493 2.043 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.757 -0.637 3.095 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.087 -2.906 2.587 1.00 0.00 C ATOM 0 H THR A 11 -7.897 0.723 0.825 1.00 0.00 H new ATOM 0 HA THR A 11 -6.218 -1.071 2.398 1.00 0.00 H new ATOM 0 HB THR A 11 -8.945 -1.520 1.203 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.619 -0.980 3.410 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.054 -3.281 2.924 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.699 -3.555 1.802 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.390 -2.895 3.425 1.00 0.00 H new ATOM 163 N PHE A 12 -5.205 -2.121 0.413 1.00 0.00 N ATOM 164 CA PHE A 12 -4.569 -2.743 -0.703 1.00 0.00 C ATOM 165 C PHE A 12 -5.175 -4.126 -0.880 1.00 0.00 C ATOM 166 O PHE A 12 -5.255 -4.885 0.094 1.00 0.00 O ATOM 167 CB PHE A 12 -3.067 -2.834 -0.444 1.00 0.00 C ATOM 168 CG PHE A 12 -2.226 -2.843 -1.687 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.918 -4.018 -2.341 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.737 -1.653 -2.194 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.138 -4.009 -3.477 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.957 -1.635 -3.328 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.657 -2.815 -3.972 1.00 0.00 C ATOM 0 H PHE A 12 -4.626 -2.065 1.251 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.721 -2.162 -1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.766 -1.992 0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.863 -3.740 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.293 -4.956 -1.958 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.970 -0.725 -1.693 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.904 -4.936 -3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.581 -0.698 -3.712 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.046 -2.805 -4.863 1.00 0.00 H new ATOM 183 N PRO A 13 -5.650 -4.455 -2.102 1.00 0.00 N ATOM 184 CA PRO A 13 -6.313 -5.732 -2.386 1.00 0.00 C ATOM 185 C PRO A 13 -5.468 -6.921 -1.938 1.00 0.00 C ATOM 186 O PRO A 13 -5.880 -7.717 -1.086 1.00 0.00 O ATOM 187 CB PRO A 13 -6.491 -5.730 -3.920 1.00 0.00 C ATOM 188 CG PRO A 13 -5.678 -4.581 -4.422 1.00 0.00 C ATOM 189 CD PRO A 13 -5.585 -3.603 -3.297 1.00 0.00 C ATOM 0 HA PRO A 13 -7.257 -5.830 -1.850 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.150 -6.670 -4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.540 -5.615 -4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.687 -4.913 -4.730 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.147 -4.126 -5.294 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.656 -3.033 -3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.402 -2.882 -3.322 1.00 0.00 H new ATOM 197 N THR A 14 -4.279 -7.002 -2.457 1.00 0.00 N ATOM 198 CA THR A 14 -3.395 -8.051 -2.125 1.00 0.00 C ATOM 199 C THR A 14 -2.433 -7.642 -1.004 1.00 0.00 C ATOM 200 O THR A 14 -1.486 -6.877 -1.202 1.00 0.00 O ATOM 201 CB THR A 14 -2.666 -8.536 -3.377 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.321 -7.404 -4.194 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.552 -9.478 -4.172 1.00 0.00 C ATOM 0 H THR A 14 -3.903 -6.331 -3.127 1.00 0.00 H new ATOM 0 HA THR A 14 -3.973 -8.888 -1.734 1.00 0.00 H new ATOM 0 HB THR A 14 -1.763 -9.068 -3.077 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.991 -7.716 -5.063 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.019 -9.815 -5.061 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.812 -10.339 -3.556 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.462 -8.957 -4.470 1.00 0.00 H new ATOM 211 N CYS A 15 -2.699 -8.157 0.171 1.00 0.00 N ATOM 212 CA CYS A 15 -1.947 -7.866 1.382 1.00 0.00 C ATOM 213 C CYS A 15 -0.483 -8.352 1.251 1.00 0.00 C ATOM 214 O CYS A 15 0.435 -7.825 1.898 1.00 0.00 O ATOM 215 CB CYS A 15 -2.682 -8.522 2.567 1.00 0.00 C ATOM 216 SG CYS A 15 -2.029 -8.230 4.261 1.00 0.00 S ATOM 0 H CYS A 15 -3.467 -8.811 0.323 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.892 -6.791 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.718 -8.183 2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.696 -9.598 2.396 1.00 0.00 H new ATOM 221 N GLU A 16 -0.250 -9.328 0.400 1.00 0.00 N ATOM 222 CA GLU A 16 1.100 -9.772 0.149 1.00 0.00 C ATOM 223 C GLU A 16 1.854 -8.734 -0.669 1.00 0.00 C ATOM 224 O GLU A 16 2.971 -8.351 -0.319 1.00 0.00 O ATOM 225 CB GLU A 16 1.125 -11.151 -0.502 1.00 0.00 C ATOM 226 CG GLU A 16 0.530 -12.238 0.389 1.00 0.00 C ATOM 227 CD GLU A 16 1.195 -12.284 1.746 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.203 -12.992 1.909 1.00 0.00 O ATOM 229 OE2 GLU A 16 0.730 -11.579 2.677 1.00 0.00 O ATOM 0 H GLU A 16 -0.971 -9.824 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 16 1.612 -9.876 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.572 -11.114 -1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.154 -11.413 -0.748 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.538 -12.060 0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.636 -13.206 -0.100 1.00 0.00 H new ATOM 236 N GLU A 17 1.203 -8.205 -1.694 1.00 0.00 N ATOM 237 CA GLU A 17 1.804 -7.183 -2.541 1.00 0.00 C ATOM 238 C GLU A 17 1.900 -5.856 -1.819 1.00 0.00 C ATOM 239 O GLU A 17 2.717 -5.030 -2.155 1.00 0.00 O ATOM 240 CB GLU A 17 1.051 -7.019 -3.839 1.00 0.00 C ATOM 241 CG GLU A 17 1.158 -8.211 -4.746 1.00 0.00 C ATOM 242 CD GLU A 17 0.359 -8.036 -5.991 1.00 0.00 C ATOM 243 OE1 GLU A 17 -0.785 -8.509 -6.029 1.00 0.00 O ATOM 244 OE2 GLU A 17 0.834 -7.393 -6.947 1.00 0.00 O ATOM 0 H GLU A 17 0.254 -8.467 -1.961 1.00 0.00 H new ATOM 0 HA GLU A 17 2.813 -7.521 -2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.000 -6.832 -3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.429 -6.140 -4.361 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.204 -8.376 -5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.816 -9.101 -4.218 1.00 0.00 H new ATOM 251 N ALA A 18 1.078 -5.671 -0.803 1.00 0.00 N ATOM 252 CA ALA A 18 1.137 -4.473 0.032 1.00 0.00 C ATOM 253 C ALA A 18 2.487 -4.380 0.755 1.00 0.00 C ATOM 254 O ALA A 18 2.962 -3.295 1.089 1.00 0.00 O ATOM 255 CB ALA A 18 -0.001 -4.467 1.024 1.00 0.00 C ATOM 0 H ALA A 18 0.355 -6.337 -0.530 1.00 0.00 H new ATOM 0 HA ALA A 18 1.038 -3.599 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.057 -3.569 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.950 -4.480 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.068 -5.348 1.662 1.00 0.00 H new ATOM 261 N LYS A 19 3.117 -5.529 0.953 1.00 0.00 N ATOM 262 CA LYS A 19 4.432 -5.585 1.559 1.00 0.00 C ATOM 263 C LYS A 19 5.520 -5.355 0.517 1.00 0.00 C ATOM 264 O LYS A 19 6.681 -5.136 0.848 1.00 0.00 O ATOM 265 CB LYS A 19 4.647 -6.905 2.296 1.00 0.00 C ATOM 266 CG LYS A 19 3.833 -7.029 3.576 1.00 0.00 C ATOM 267 CD LYS A 19 4.090 -8.355 4.277 1.00 0.00 C ATOM 268 CE LYS A 19 3.393 -9.522 3.594 1.00 0.00 C ATOM 269 NZ LYS A 19 1.917 -9.416 3.681 1.00 0.00 N ATOM 0 H LYS A 19 2.732 -6.439 0.699 1.00 0.00 H new ATOM 0 HA LYS A 19 4.495 -4.783 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.389 -7.729 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.705 -7.009 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.082 -6.207 4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.772 -6.939 3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.163 -8.544 4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.750 -8.288 5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.692 -9.560 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.717 -10.456 4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.493 -10.355 3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.650 -9.054 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.572 -8.765 2.947 1.00 0.00 H new ATOM 283 N LYS A 20 5.139 -5.410 -0.738 1.00 0.00 N ATOM 284 CA LYS A 20 6.054 -5.135 -1.819 1.00 0.00 C ATOM 285 C LYS A 20 5.913 -3.655 -2.181 1.00 0.00 C ATOM 286 O LYS A 20 6.874 -2.996 -2.578 1.00 0.00 O ATOM 287 CB LYS A 20 5.739 -6.029 -3.039 1.00 0.00 C ATOM 288 CG LYS A 20 6.765 -5.951 -4.169 1.00 0.00 C ATOM 289 CD LYS A 20 8.126 -6.429 -3.690 1.00 0.00 C ATOM 290 CE LYS A 20 9.188 -6.368 -4.772 1.00 0.00 C ATOM 291 NZ LYS A 20 10.505 -6.790 -4.249 1.00 0.00 N ATOM 0 H LYS A 20 4.192 -5.645 -1.036 1.00 0.00 H new ATOM 0 HA LYS A 20 7.078 -5.353 -1.514 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.665 -7.064 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.762 -5.751 -3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.435 -6.561 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.840 -4.925 -4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.442 -5.820 -2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.039 -7.454 -3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.901 -7.010 -5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.256 -5.352 -5.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.213 -6.739 -5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.787 -6.161 -3.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.443 -7.767 -3.899 1.00 0.00 H new ATOM 305 N MET A 21 4.697 -3.164 -2.023 1.00 0.00 N ATOM 306 CA MET A 21 4.318 -1.787 -2.263 1.00 0.00 C ATOM 307 C MET A 21 5.055 -0.828 -1.344 1.00 0.00 C ATOM 308 O MET A 21 4.877 -0.842 -0.122 1.00 0.00 O ATOM 309 CB MET A 21 2.800 -1.614 -2.089 1.00 0.00 C ATOM 310 CG MET A 21 2.305 -0.176 -2.225 1.00 0.00 C ATOM 311 SD MET A 21 2.649 0.534 -3.844 1.00 0.00 S ATOM 312 CE MET A 21 1.988 2.190 -3.619 1.00 0.00 C ATOM 0 H MET A 21 3.915 -3.740 -1.711 1.00 0.00 H new ATOM 0 HA MET A 21 4.597 -1.547 -3.289 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.290 -2.231 -2.828 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.515 -1.991 -1.107 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.231 -0.148 -2.043 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.775 0.439 -1.457 1.00 0.00 H new ATOM 0 HE1 MET A 21 1.645 2.578 -4.578 1.00 0.00 H new ATOM 0 HE2 MET A 21 1.152 2.156 -2.921 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.766 2.841 -3.222 1.00 0.00 H new ATOM 322 N LYS A 22 5.881 -0.034 -1.943 1.00 0.00 N ATOM 323 CA LYS A 22 6.619 1.014 -1.276 1.00 0.00 C ATOM 324 C LYS A 22 5.642 2.126 -0.884 1.00 0.00 C ATOM 325 O LYS A 22 4.589 2.275 -1.500 1.00 0.00 O ATOM 326 CB LYS A 22 7.666 1.570 -2.252 1.00 0.00 C ATOM 327 CG LYS A 22 7.034 2.172 -3.504 1.00 0.00 C ATOM 328 CD LYS A 22 8.040 2.524 -4.567 1.00 0.00 C ATOM 329 CE LYS A 22 7.327 3.107 -5.771 1.00 0.00 C ATOM 330 NZ LYS A 22 8.232 3.324 -6.907 1.00 0.00 N ATOM 0 H LYS A 22 6.074 -0.090 -2.943 1.00 0.00 H new ATOM 0 HA LYS A 22 7.114 0.629 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.261 2.331 -1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.349 0.771 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.313 1.465 -3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.479 3.068 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.761 3.242 -4.176 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.601 1.636 -4.859 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.523 2.436 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.864 4.054 -5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.698 3.723 -7.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.985 3.985 -6.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.654 2.418 -7.192 1.00 0.00 H new ATOM 344 N LYS A 23 5.966 2.881 0.120 1.00 0.00 N ATOM 345 CA LYS A 23 5.105 3.969 0.498 1.00 0.00 C ATOM 346 C LYS A 23 5.584 5.278 -0.087 1.00 0.00 C ATOM 347 O LYS A 23 6.580 5.861 0.366 1.00 0.00 O ATOM 348 CB LYS A 23 4.861 4.045 2.014 1.00 0.00 C ATOM 349 CG LYS A 23 6.098 4.066 2.888 1.00 0.00 C ATOM 350 CD LYS A 23 5.699 4.159 4.345 1.00 0.00 C ATOM 351 CE LYS A 23 6.898 4.111 5.264 1.00 0.00 C ATOM 352 NZ LYS A 23 6.496 4.187 6.681 1.00 0.00 N ATOM 0 H LYS A 23 6.806 2.771 0.688 1.00 0.00 H new ATOM 0 HA LYS A 23 4.127 3.764 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.278 4.942 2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.249 3.192 2.306 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.687 3.165 2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.729 4.914 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.151 5.086 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.022 3.340 4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.454 3.189 5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.570 4.937 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.342 4.152 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.987 5.078 6.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.874 3.385 6.909 1.00 0.00 H new ATOM 366 N ARG A 24 4.908 5.701 -1.125 1.00 0.00 N ATOM 367 CA ARG A 24 5.212 6.933 -1.809 1.00 0.00 C ATOM 368 C ARG A 24 4.083 7.289 -2.752 1.00 0.00 C ATOM 369 O ARG A 24 3.859 6.607 -3.742 1.00 0.00 O ATOM 370 CB ARG A 24 6.541 6.840 -2.579 1.00 0.00 C ATOM 371 CG ARG A 24 6.913 8.121 -3.309 1.00 0.00 C ATOM 372 CD ARG A 24 8.274 8.018 -3.968 1.00 0.00 C ATOM 373 NE ARG A 24 9.360 7.851 -2.987 1.00 0.00 N ATOM 374 CZ ARG A 24 10.665 7.857 -3.288 1.00 0.00 C ATOM 375 NH1 ARG A 24 11.060 7.987 -4.556 1.00 0.00 N ATOM 376 NH2 ARG A 24 11.568 7.737 -2.319 1.00 0.00 N ATOM 0 H ARG A 24 4.120 5.192 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 24 5.320 7.718 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.338 6.585 -1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.477 6.026 -3.301 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.159 8.341 -4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.912 8.954 -2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.278 7.174 -4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.457 8.915 -4.560 1.00 0.00 H new ATOM 0 HE ARG A 24 9.100 7.722 -2.009 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.367 8.082 -5.299 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.055 7.991 -4.782 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.266 7.641 -1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.563 7.741 -2.545 1.00 0.00 H new ATOM 390 N CYS A 25 3.366 8.309 -2.419 1.00 0.00 N ATOM 391 CA CYS A 25 2.294 8.800 -3.235 1.00 0.00 C ATOM 392 C CYS A 25 2.687 10.150 -3.772 1.00 0.00 C ATOM 393 O CYS A 25 3.100 10.234 -4.944 1.00 0.00 O ATOM 394 CB CYS A 25 0.998 8.905 -2.439 1.00 0.00 C ATOM 395 SG CYS A 25 0.385 7.325 -1.775 1.00 0.00 S ATOM 396 OXT CYS A 25 2.651 11.140 -3.001 1.00 0.00 O ATOM 0 H CYS A 25 3.507 8.838 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 25 2.117 8.104 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.151 9.597 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.229 9.338 -3.078 1.00 0.00 H new