USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 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 2 SER OG : rot 180:sc= 0.897 USER MOD Set 1.2: A 11 THR OG1 : rot -77:sc= 1.04 USER MOD Single : A 1 CYS N :NH3+ 159:sc= 1.43 (180deg=0.697) USER MOD Single : A 3 TYR OH : rot 179:sc= 0.411 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.947 K(o=-0.95,f=-0.08) 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 14 THR OG1 : rot 153:sc= 0.933 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= -0.0221 (180deg=-0.146) USER MOD Single : A 21 MET CE :methyl 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 -2.626 -4.462 4.806 1.00 0.00 N ATOM 2 CA CYS A 1 -1.815 -3.528 4.047 1.00 0.00 C ATOM 3 C CYS A 1 -2.610 -2.285 3.640 1.00 0.00 C ATOM 4 O CYS A 1 -3.260 -2.244 2.577 1.00 0.00 O ATOM 5 CB CYS A 1 -1.198 -4.203 2.824 1.00 0.00 C ATOM 6 SG CYS A 1 -0.009 -5.545 3.209 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.199 -5.409 4.760 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.676 -4.152 5.798 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.585 -4.494 4.405 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.006 -3.200 4.700 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.999 -4.611 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.690 -3.447 2.226 1.00 0.00 H new ATOM 13 N SER A 2 -2.588 -1.300 4.498 1.00 0.00 N ATOM 14 CA SER A 2 -3.212 -0.041 4.262 1.00 0.00 C ATOM 15 C SER A 2 -2.196 1.044 4.568 1.00 0.00 C ATOM 16 O SER A 2 -1.307 0.847 5.411 1.00 0.00 O ATOM 17 CB SER A 2 -4.439 0.130 5.170 1.00 0.00 C ATOM 18 OG SER A 2 -5.375 -0.941 5.001 1.00 0.00 O ATOM 0 H SER A 2 -2.121 -1.361 5.403 1.00 0.00 H new ATOM 0 HA SER A 2 -3.546 0.021 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.119 0.173 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.927 1.079 4.948 1.00 0.00 H new ATOM 0 HG SER A 2 -6.142 -0.801 5.594 1.00 0.00 H new ATOM 24 N TYR A 3 -2.287 2.135 3.885 1.00 0.00 N ATOM 25 CA TYR A 3 -1.425 3.254 4.135 1.00 0.00 C ATOM 26 C TYR A 3 -2.244 4.496 3.944 1.00 0.00 C ATOM 27 O TYR A 3 -3.324 4.432 3.349 1.00 0.00 O ATOM 28 CB TYR A 3 -0.178 3.260 3.210 1.00 0.00 C ATOM 29 CG TYR A 3 -0.396 3.720 1.773 1.00 0.00 C ATOM 30 CD1 TYR A 3 -0.843 2.858 0.787 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.114 5.027 1.409 1.00 0.00 C ATOM 32 CE1 TYR A 3 -1.000 3.295 -0.516 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.277 5.466 0.120 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.719 4.599 -0.839 1.00 0.00 C ATOM 35 OH TYR A 3 -0.876 5.030 -2.131 1.00 0.00 O ATOM 0 H TYR A 3 -2.961 2.282 3.134 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.036 3.195 5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.578 3.902 3.662 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.233 2.251 3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.072 1.833 1.038 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.243 5.717 2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.343 2.611 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.057 6.492 -0.136 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.651 5.982 -2.188 1.00 0.00 H new ATOM 45 N THR A 4 -1.791 5.593 4.432 1.00 0.00 N ATOM 46 CA THR A 4 -2.538 6.790 4.283 1.00 0.00 C ATOM 47 C THR A 4 -1.878 7.715 3.267 1.00 0.00 C ATOM 48 O THR A 4 -0.737 8.150 3.441 1.00 0.00 O ATOM 49 CB THR A 4 -2.726 7.480 5.642 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.237 6.507 6.580 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.724 8.617 5.526 1.00 0.00 C ATOM 0 H THR A 4 -0.910 5.688 4.937 1.00 0.00 H new ATOM 0 HA THR A 4 -3.527 6.539 3.901 1.00 0.00 H new ATOM 0 HB THR A 4 -1.770 7.882 5.978 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.362 6.930 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.845 9.095 6.498 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.360 9.349 4.805 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.685 8.225 5.192 1.00 0.00 H new ATOM 59 N CYS A 5 -2.575 7.954 2.193 1.00 0.00 N ATOM 60 CA CYS A 5 -2.135 8.843 1.159 1.00 0.00 C ATOM 61 C CYS A 5 -2.864 10.153 1.364 1.00 0.00 C ATOM 62 O CYS A 5 -4.071 10.242 1.117 1.00 0.00 O ATOM 63 CB CYS A 5 -2.442 8.272 -0.227 1.00 0.00 C ATOM 64 SG CYS A 5 -1.802 9.283 -1.610 1.00 0.00 S ATOM 0 H CYS A 5 -3.483 7.527 2.009 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.055 8.983 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.019 7.270 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.522 8.170 -0.335 1.00 0.00 H new ATOM 83 N PRO A 7 -5.024 12.527 3.236 1.00 0.00 N ATOM 84 CA PRO A 7 -6.033 12.217 4.232 1.00 0.00 C ATOM 85 C PRO A 7 -6.796 10.925 3.887 1.00 0.00 C ATOM 86 O PRO A 7 -7.702 10.515 4.603 1.00 0.00 O ATOM 87 CB PRO A 7 -6.963 13.418 4.116 1.00 0.00 C ATOM 88 CG PRO A 7 -6.920 13.799 2.665 1.00 0.00 C ATOM 89 CD PRO A 7 -5.581 13.335 2.128 1.00 0.00 C ATOM 0 HA PRO A 7 -5.619 12.053 5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.976 13.165 4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.629 14.239 4.750 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.739 13.331 2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.032 14.877 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.696 12.744 1.219 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.934 14.177 1.881 1.00 0.00 H new ATOM 97 N GLN A 8 -6.407 10.289 2.798 1.00 0.00 N ATOM 98 CA GLN A 8 -7.108 9.138 2.277 1.00 0.00 C ATOM 99 C GLN A 8 -6.414 7.850 2.635 1.00 0.00 C ATOM 100 O GLN A 8 -5.238 7.664 2.337 1.00 0.00 O ATOM 101 CB GLN A 8 -7.217 9.249 0.758 1.00 0.00 C ATOM 102 CG GLN A 8 -8.022 10.443 0.292 1.00 0.00 C ATOM 103 CD GLN A 8 -9.475 10.378 0.717 1.00 0.00 C ATOM 104 OE1 GLN A 8 -10.101 11.407 0.967 1.00 0.00 O ATOM 105 NE2 GLN A 8 -10.039 9.195 0.772 1.00 0.00 N ATOM 0 H GLN A 8 -5.591 10.560 2.249 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.101 9.122 2.727 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.215 9.310 0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.674 8.339 0.368 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.573 11.354 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.969 10.508 -0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.494 8.360 0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.023 9.110 1.028 1.00 0.00 H new ATOM 114 N THR A 9 -7.120 6.971 3.265 1.00 0.00 N ATOM 115 CA THR A 9 -6.576 5.690 3.585 1.00 0.00 C ATOM 116 C THR A 9 -6.725 4.789 2.380 1.00 0.00 C ATOM 117 O THR A 9 -7.797 4.687 1.788 1.00 0.00 O ATOM 118 CB THR A 9 -7.264 5.078 4.814 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.290 6.056 5.878 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.507 3.845 5.288 1.00 0.00 C ATOM 0 H THR A 9 -8.082 7.116 3.571 1.00 0.00 H new ATOM 0 HA THR A 9 -5.521 5.801 3.836 1.00 0.00 H new ATOM 0 HB THR A 9 -8.279 4.788 4.543 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.730 5.672 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.008 3.423 6.160 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.483 3.104 4.489 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.488 4.124 5.555 1.00 0.00 H new ATOM 128 N TYR A 10 -5.655 4.189 2.001 1.00 0.00 N ATOM 129 CA TYR A 10 -5.602 3.347 0.863 1.00 0.00 C ATOM 130 C TYR A 10 -5.325 1.932 1.332 1.00 0.00 C ATOM 131 O TYR A 10 -4.478 1.731 2.196 1.00 0.00 O ATOM 132 CB TYR A 10 -4.457 3.835 -0.015 1.00 0.00 C ATOM 133 CG TYR A 10 -4.382 3.191 -1.367 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.830 3.858 -2.473 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.858 1.925 -1.529 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.759 3.287 -3.722 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.783 1.340 -2.761 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.232 2.021 -3.858 1.00 0.00 C ATOM 139 OH TYR A 10 -4.151 1.445 -5.095 1.00 0.00 O ATOM 0 H TYR A 10 -4.764 4.274 2.490 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.537 3.366 0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.553 4.913 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.517 3.660 0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.246 4.849 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.500 1.386 -0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.113 3.826 -4.588 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.372 0.347 -2.868 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.754 0.552 -5.015 1.00 0.00 H new ATOM 149 N THR A 11 -6.023 0.977 0.789 1.00 0.00 N ATOM 150 CA THR A 11 -5.799 -0.406 1.121 1.00 0.00 C ATOM 151 C THR A 11 -5.476 -1.177 -0.143 1.00 0.00 C ATOM 152 O THR A 11 -6.169 -1.043 -1.158 1.00 0.00 O ATOM 153 CB THR A 11 -7.017 -1.015 1.855 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.269 -0.240 3.042 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.757 -2.464 2.257 1.00 0.00 C ATOM 0 H THR A 11 -6.763 1.131 0.104 1.00 0.00 H new ATOM 0 HA THR A 11 -4.953 -0.473 1.805 1.00 0.00 H new ATOM 0 HB THR A 11 -7.875 -0.996 1.183 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.615 -0.477 3.732 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.632 -2.862 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.558 -3.059 1.366 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.895 -2.508 2.923 1.00 0.00 H new ATOM 163 N PHE A 12 -4.410 -1.932 -0.096 1.00 0.00 N ATOM 164 CA PHE A 12 -3.982 -2.673 -1.236 1.00 0.00 C ATOM 165 C PHE A 12 -4.589 -4.066 -1.126 1.00 0.00 C ATOM 166 O PHE A 12 -4.506 -4.687 -0.053 1.00 0.00 O ATOM 167 CB PHE A 12 -2.451 -2.743 -1.261 1.00 0.00 C ATOM 168 CG PHE A 12 -1.868 -2.986 -2.626 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.629 -1.920 -3.469 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.553 -4.258 -3.062 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.092 -2.112 -4.723 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.013 -4.456 -4.317 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.782 -3.382 -5.146 1.00 0.00 C ATOM 0 H PHE A 12 -3.823 -2.045 0.730 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.307 -2.197 -2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.049 -1.809 -0.867 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.124 -3.538 -0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.867 -0.919 -3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.731 -5.105 -2.416 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.915 -1.267 -5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.772 -5.455 -4.649 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.358 -3.537 -6.127 1.00 0.00 H new ATOM 183 N PRO A 13 -5.230 -4.555 -2.207 1.00 0.00 N ATOM 184 CA PRO A 13 -5.915 -5.858 -2.227 1.00 0.00 C ATOM 185 C PRO A 13 -5.000 -7.002 -1.818 1.00 0.00 C ATOM 186 O PRO A 13 -5.272 -7.735 -0.863 1.00 0.00 O ATOM 187 CB PRO A 13 -6.338 -6.020 -3.698 1.00 0.00 C ATOM 188 CG PRO A 13 -5.540 -5.010 -4.447 1.00 0.00 C ATOM 189 CD PRO A 13 -5.348 -3.872 -3.505 1.00 0.00 C ATOM 0 HA PRO A 13 -6.745 -5.887 -1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.134 -7.029 -4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.407 -5.848 -3.822 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.582 -5.423 -4.763 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.061 -4.689 -5.349 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.455 -3.294 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.190 -3.181 -3.526 1.00 0.00 H new ATOM 197 N THR A 14 -3.912 -7.130 -2.515 1.00 0.00 N ATOM 198 CA THR A 14 -2.971 -8.144 -2.256 1.00 0.00 C ATOM 199 C THR A 14 -1.950 -7.672 -1.232 1.00 0.00 C ATOM 200 O THR A 14 -0.954 -7.039 -1.573 1.00 0.00 O ATOM 201 CB THR A 14 -2.296 -8.571 -3.573 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.064 -7.392 -4.379 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.178 -9.528 -4.345 1.00 0.00 C ATOM 0 H THR A 14 -3.661 -6.516 -3.290 1.00 0.00 H new ATOM 0 HA THR A 14 -3.479 -9.012 -1.835 1.00 0.00 H new ATOM 0 HB THR A 14 -1.356 -9.073 -3.341 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.297 -7.545 -4.970 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.680 -9.815 -5.271 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.365 -10.417 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.125 -9.042 -4.578 1.00 0.00 H new ATOM 211 N CYS A 15 -2.217 -7.944 0.025 1.00 0.00 N ATOM 212 CA CYS A 15 -1.326 -7.551 1.106 1.00 0.00 C ATOM 213 C CYS A 15 -0.039 -8.364 0.991 1.00 0.00 C ATOM 214 O CYS A 15 1.049 -7.886 1.293 1.00 0.00 O ATOM 215 CB CYS A 15 -2.010 -7.772 2.468 1.00 0.00 C ATOM 216 SG CYS A 15 -1.125 -7.093 3.926 1.00 0.00 S ATOM 0 H CYS A 15 -3.053 -8.442 0.332 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.087 -6.490 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.004 -7.327 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.146 -8.843 2.616 1.00 0.00 H new ATOM 221 N GLU A 16 -0.189 -9.576 0.466 1.00 0.00 N ATOM 222 CA GLU A 16 0.900 -10.498 0.199 1.00 0.00 C ATOM 223 C GLU A 16 1.907 -9.805 -0.710 1.00 0.00 C ATOM 224 O GLU A 16 3.124 -9.894 -0.528 1.00 0.00 O ATOM 225 CB GLU A 16 0.384 -11.766 -0.536 1.00 0.00 C ATOM 226 CG GLU A 16 -0.860 -12.449 0.060 1.00 0.00 C ATOM 227 CD GLU A 16 -2.156 -11.718 -0.259 1.00 0.00 C ATOM 228 OE1 GLU A 16 -2.792 -12.030 -1.277 1.00 0.00 O ATOM 229 OE2 GLU A 16 -2.533 -10.803 0.480 1.00 0.00 O ATOM 0 H GLU A 16 -1.102 -9.951 0.208 1.00 0.00 H new ATOM 0 HA GLU A 16 1.351 -10.791 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.162 -11.495 -1.568 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.193 -12.496 -0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.923 -13.469 -0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.746 -12.517 1.142 1.00 0.00 H new ATOM 236 N GLU A 17 1.371 -9.079 -1.654 1.00 0.00 N ATOM 237 CA GLU A 17 2.142 -8.371 -2.624 1.00 0.00 C ATOM 238 C GLU A 17 2.604 -7.032 -2.056 1.00 0.00 C ATOM 239 O GLU A 17 3.756 -6.683 -2.184 1.00 0.00 O ATOM 240 CB GLU A 17 1.302 -8.199 -3.884 1.00 0.00 C ATOM 241 CG GLU A 17 1.950 -7.434 -5.012 1.00 0.00 C ATOM 242 CD GLU A 17 1.098 -7.469 -6.248 1.00 0.00 C ATOM 243 OE1 GLU A 17 1.521 -8.075 -7.255 1.00 0.00 O ATOM 244 OE2 GLU A 17 -0.031 -6.946 -6.225 1.00 0.00 O ATOM 0 H GLU A 17 0.364 -8.965 -1.767 1.00 0.00 H new ATOM 0 HA GLU A 17 3.040 -8.933 -2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.028 -9.188 -4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.376 -7.692 -3.613 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.113 -6.400 -4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.929 -7.860 -5.229 1.00 0.00 H new ATOM 251 N ALA A 18 1.712 -6.334 -1.365 1.00 0.00 N ATOM 252 CA ALA A 18 1.987 -5.000 -0.789 1.00 0.00 C ATOM 253 C ALA A 18 3.069 -5.012 0.299 1.00 0.00 C ATOM 254 O ALA A 18 3.593 -3.963 0.670 1.00 0.00 O ATOM 255 CB ALA A 18 0.719 -4.379 -0.252 1.00 0.00 C ATOM 0 H ALA A 18 0.767 -6.670 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 18 2.376 -4.395 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.943 -3.398 0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.004 -4.271 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.301 -5.019 0.525 1.00 0.00 H new ATOM 261 N LYS A 19 3.376 -6.177 0.834 1.00 0.00 N ATOM 262 CA LYS A 19 4.474 -6.302 1.797 1.00 0.00 C ATOM 263 C LYS A 19 5.835 -6.253 1.089 1.00 0.00 C ATOM 264 O LYS A 19 6.895 -6.172 1.728 1.00 0.00 O ATOM 265 CB LYS A 19 4.312 -7.557 2.673 1.00 0.00 C ATOM 266 CG LYS A 19 3.174 -7.429 3.689 1.00 0.00 C ATOM 267 CD LYS A 19 2.900 -8.722 4.464 1.00 0.00 C ATOM 268 CE LYS A 19 2.348 -9.816 3.562 1.00 0.00 C ATOM 269 NZ LYS A 19 1.911 -11.002 4.321 1.00 0.00 N ATOM 0 H LYS A 19 2.890 -7.050 0.626 1.00 0.00 H new ATOM 0 HA LYS A 19 4.434 -5.446 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.126 -8.420 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.246 -7.748 3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.416 -6.635 4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.265 -7.127 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.822 -9.068 4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.191 -8.521 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.507 -9.423 2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.112 -10.110 2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.543 -11.719 3.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.718 -11.395 4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.163 -10.730 4.990 1.00 0.00 H new ATOM 283 N LYS A 20 5.785 -6.288 -0.231 1.00 0.00 N ATOM 284 CA LYS A 20 6.951 -6.166 -1.073 1.00 0.00 C ATOM 285 C LYS A 20 6.783 -4.939 -1.982 1.00 0.00 C ATOM 286 O LYS A 20 7.710 -4.156 -2.185 1.00 0.00 O ATOM 287 CB LYS A 20 7.128 -7.435 -1.911 1.00 0.00 C ATOM 288 CG LYS A 20 8.361 -7.431 -2.787 1.00 0.00 C ATOM 289 CD LYS A 20 8.452 -8.697 -3.610 1.00 0.00 C ATOM 290 CE LYS A 20 9.662 -8.685 -4.532 1.00 0.00 C ATOM 291 NZ LYS A 20 10.931 -8.578 -3.788 1.00 0.00 N ATOM 0 H LYS A 20 4.916 -6.404 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 20 7.841 -6.039 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.173 -8.295 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.248 -7.567 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.337 -6.565 -3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.251 -7.333 -2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.510 -9.559 -2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.544 -8.811 -4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.670 -9.596 -5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.579 -7.849 -5.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.727 -8.760 -4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.020 -7.622 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.942 -9.277 -3.018 1.00 0.00 H new ATOM 305 N MET A 21 5.598 -4.796 -2.524 1.00 0.00 N ATOM 306 CA MET A 21 5.220 -3.669 -3.360 1.00 0.00 C ATOM 307 C MET A 21 4.904 -2.479 -2.465 1.00 0.00 C ATOM 308 O MET A 21 3.842 -2.424 -1.841 1.00 0.00 O ATOM 309 CB MET A 21 3.986 -4.043 -4.205 1.00 0.00 C ATOM 310 CG MET A 21 3.450 -2.933 -5.100 1.00 0.00 C ATOM 311 SD MET A 21 4.606 -2.455 -6.396 1.00 0.00 S ATOM 312 CE MET A 21 3.660 -1.161 -7.207 1.00 0.00 C ATOM 0 H MET A 21 4.847 -5.474 -2.396 1.00 0.00 H new ATOM 0 HA MET A 21 6.038 -3.411 -4.033 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.239 -4.900 -4.829 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.189 -4.362 -3.533 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.516 -3.261 -5.556 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.217 -2.061 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.236 -0.756 -8.039 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.724 -1.575 -7.582 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.445 -0.366 -6.493 1.00 0.00 H new ATOM 322 N LYS A 22 5.835 -1.564 -2.367 1.00 0.00 N ATOM 323 CA LYS A 22 5.676 -0.420 -1.501 1.00 0.00 C ATOM 324 C LYS A 22 4.778 0.627 -2.142 1.00 0.00 C ATOM 325 O LYS A 22 5.108 1.190 -3.187 1.00 0.00 O ATOM 326 CB LYS A 22 7.030 0.205 -1.155 1.00 0.00 C ATOM 327 CG LYS A 22 8.018 -0.738 -0.480 1.00 0.00 C ATOM 328 CD LYS A 22 9.378 -0.068 -0.255 1.00 0.00 C ATOM 329 CE LYS A 22 9.279 1.138 0.668 1.00 0.00 C ATOM 330 NZ LYS A 22 10.591 1.766 0.902 1.00 0.00 N ATOM 0 H LYS A 22 6.717 -1.588 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 22 5.209 -0.772 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.482 0.587 -2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.862 1.061 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.612 -1.067 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.148 -1.629 -1.094 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.072 -0.793 0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.791 0.244 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.599 1.871 0.234 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.850 0.830 1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.477 2.583 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.233 1.075 1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.990 2.084 -0.004 1.00 0.00 H new ATOM 344 N LYS A 23 3.645 0.830 -1.548 1.00 0.00 N ATOM 345 CA LYS A 23 2.725 1.858 -1.943 1.00 0.00 C ATOM 346 C LYS A 23 2.719 2.949 -0.904 1.00 0.00 C ATOM 347 O LYS A 23 2.329 2.712 0.245 1.00 0.00 O ATOM 348 CB LYS A 23 1.314 1.290 -2.138 1.00 0.00 C ATOM 349 CG LYS A 23 1.064 0.657 -3.500 1.00 0.00 C ATOM 350 CD LYS A 23 1.008 1.709 -4.616 1.00 0.00 C ATOM 351 CE LYS A 23 -0.200 2.647 -4.469 1.00 0.00 C ATOM 352 NZ LYS A 23 -0.237 3.690 -5.520 1.00 0.00 N ATOM 0 H LYS A 23 3.323 0.274 -0.756 1.00 0.00 H new ATOM 0 HA LYS A 23 3.048 2.272 -2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.128 0.543 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.591 2.091 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.854 -0.062 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.126 0.102 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.926 2.297 -4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.962 1.208 -5.583 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.118 2.061 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.169 3.124 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.069 4.297 -5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.626 4.268 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.294 3.239 -6.455 1.00 0.00 H new ATOM 366 N ARG A 24 3.198 4.107 -1.284 1.00 0.00 N ATOM 367 CA ARG A 24 3.245 5.266 -0.419 1.00 0.00 C ATOM 368 C ARG A 24 3.309 6.511 -1.286 1.00 0.00 C ATOM 369 O ARG A 24 3.926 6.496 -2.354 1.00 0.00 O ATOM 370 CB ARG A 24 4.464 5.200 0.516 1.00 0.00 C ATOM 371 CG ARG A 24 4.595 6.381 1.462 1.00 0.00 C ATOM 372 CD ARG A 24 5.832 6.273 2.335 1.00 0.00 C ATOM 373 NE ARG A 24 6.023 7.478 3.158 1.00 0.00 N ATOM 374 CZ ARG A 24 6.864 8.485 2.849 1.00 0.00 C ATOM 375 NH1 ARG A 24 7.542 8.452 1.716 1.00 0.00 N ATOM 376 NH2 ARG A 24 7.007 9.518 3.667 1.00 0.00 N ATOM 0 H ARG A 24 3.573 4.277 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 24 2.352 5.293 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.406 4.284 1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.368 5.133 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.637 7.305 0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.709 6.440 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.746 5.400 2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.709 6.119 1.706 1.00 0.00 H new ATOM 0 HE ARG A 24 5.483 7.556 4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.429 7.665 1.077 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.179 9.213 1.480 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.478 9.555 4.539 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.646 10.276 3.425 1.00 0.00 H new ATOM 390 N CYS A 25 2.672 7.558 -0.857 1.00 0.00 N ATOM 391 CA CYS A 25 2.648 8.776 -1.613 1.00 0.00 C ATOM 392 C CYS A 25 3.746 9.720 -1.123 1.00 0.00 C ATOM 393 O CYS A 25 3.531 10.462 -0.140 1.00 0.00 O ATOM 394 CB CYS A 25 1.258 9.420 -1.533 1.00 0.00 C ATOM 395 SG CYS A 25 -0.084 8.336 -2.153 1.00 0.00 S ATOM 396 OXT CYS A 25 4.864 9.707 -1.710 1.00 0.00 O ATOM 0 H CYS A 25 2.156 7.594 0.022 1.00 0.00 H new ATOM 0 HA CYS A 25 2.847 8.557 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.049 9.688 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.261 10.346 -2.108 1.00 0.00 H new