USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=11 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+ 156:sc= 0.395 (180deg=0.159) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.286 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0247 K(o=-0.025,f=-0.54) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 151:sc= 0 USER MOD Single : A 11 THR OG1 : rot 35:sc= 0.0587 USER MOD Single : A 14 THR OG1 : rot 44:sc= 0.556 USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0256 (180deg=-0.342) USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= 1.26 (180deg=0.82) 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+ 166:sc= 1.35 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.673 -5.591 5.353 1.00 0.00 N ATOM 2 CA CYS A 1 -4.498 -4.735 5.387 1.00 0.00 C ATOM 3 C CYS A 1 -4.788 -3.442 4.654 1.00 0.00 C ATOM 4 O CYS A 1 -5.060 -3.448 3.446 1.00 0.00 O ATOM 5 CB CYS A 1 -3.311 -5.463 4.755 1.00 0.00 C ATOM 6 SG CYS A 1 -3.001 -7.102 5.529 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.384 -6.583 5.473 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.320 -5.324 6.122 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.157 -5.480 4.439 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.247 -4.498 6.421 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.496 -5.597 3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.418 -4.845 4.848 1.00 0.00 H new ATOM 13 N SER A 2 -4.772 -2.342 5.361 1.00 0.00 N ATOM 14 CA SER A 2 -5.034 -1.071 4.753 1.00 0.00 C ATOM 15 C SER A 2 -3.840 -0.167 4.967 1.00 0.00 C ATOM 16 O SER A 2 -2.994 -0.426 5.839 1.00 0.00 O ATOM 17 CB SER A 2 -6.313 -0.461 5.333 1.00 0.00 C ATOM 18 OG SER A 2 -6.709 0.715 4.650 1.00 0.00 O ATOM 0 H SER A 2 -4.579 -2.305 6.362 1.00 0.00 H new ATOM 0 HA SER A 2 -5.189 -1.195 3.681 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.117 -1.195 5.283 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.157 -0.231 6.387 1.00 0.00 H new ATOM 0 HG SER A 2 -7.530 1.067 5.054 1.00 0.00 H new ATOM 24 N TYR A 3 -3.755 0.850 4.182 1.00 0.00 N ATOM 25 CA TYR A 3 -2.672 1.782 4.240 1.00 0.00 C ATOM 26 C TYR A 3 -3.241 3.188 4.166 1.00 0.00 C ATOM 27 O TYR A 3 -4.381 3.388 3.741 1.00 0.00 O ATOM 28 CB TYR A 3 -1.687 1.512 3.070 1.00 0.00 C ATOM 29 CG TYR A 3 -0.496 2.456 3.001 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.525 2.374 3.930 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.409 3.438 2.018 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.593 3.236 3.893 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.661 4.304 1.969 1.00 0.00 C ATOM 34 CZ TYR A 3 1.660 4.200 2.916 1.00 0.00 C ATOM 35 OH TYR A 3 2.735 5.059 2.890 1.00 0.00 O ATOM 0 H TYR A 3 -4.448 1.066 3.465 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.120 1.671 5.174 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.317 0.490 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.236 1.575 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.481 1.617 4.699 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.194 3.522 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.379 3.157 4.630 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.718 5.057 1.197 1.00 0.00 H new ATOM 0 HH TYR A 3 2.638 5.682 2.140 1.00 0.00 H new ATOM 45 N THR A 4 -2.507 4.142 4.623 1.00 0.00 N ATOM 46 CA THR A 4 -2.919 5.497 4.524 1.00 0.00 C ATOM 47 C THR A 4 -1.804 6.321 3.883 1.00 0.00 C ATOM 48 O THR A 4 -0.681 6.370 4.395 1.00 0.00 O ATOM 49 CB THR A 4 -3.282 6.060 5.900 1.00 0.00 C ATOM 50 OG1 THR A 4 -4.188 5.141 6.549 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.975 7.403 5.747 1.00 0.00 C ATOM 0 H THR A 4 -1.604 4.004 5.076 1.00 0.00 H new ATOM 0 HA THR A 4 -3.810 5.551 3.899 1.00 0.00 H new ATOM 0 HB THR A 4 -2.375 6.189 6.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.428 5.488 7.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.229 7.795 6.732 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.309 8.100 5.239 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.885 7.278 5.160 1.00 0.00 H new ATOM 59 N CYS A 5 -2.113 6.917 2.766 1.00 0.00 N ATOM 60 CA CYS A 5 -1.187 7.737 2.034 1.00 0.00 C ATOM 61 C CYS A 5 -1.602 9.177 2.235 1.00 0.00 C ATOM 62 O CYS A 5 -2.571 9.635 1.626 1.00 0.00 O ATOM 63 CB CYS A 5 -1.221 7.373 0.548 1.00 0.00 C ATOM 64 SG CYS A 5 -0.041 8.304 -0.474 1.00 0.00 S ATOM 0 H CYS A 5 -3.032 6.846 2.330 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.169 7.581 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.015 6.308 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.228 7.543 0.167 1.00 0.00 H new ATOM 83 N PRO A 7 -3.664 11.966 3.594 1.00 0.00 N ATOM 84 CA PRO A 7 -5.044 11.940 4.069 1.00 0.00 C ATOM 85 C PRO A 7 -5.902 10.952 3.262 1.00 0.00 C ATOM 86 O PRO A 7 -7.118 10.872 3.436 1.00 0.00 O ATOM 87 CB PRO A 7 -5.495 13.363 3.780 1.00 0.00 C ATOM 88 CG PRO A 7 -4.796 13.715 2.509 1.00 0.00 C ATOM 89 CD PRO A 7 -3.482 12.964 2.515 1.00 0.00 C ATOM 0 HA PRO A 7 -5.135 11.629 5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.578 13.423 3.669 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.219 14.041 4.588 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.399 13.434 1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.627 14.790 2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.287 12.487 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.641 13.627 2.718 1.00 0.00 H new ATOM 97 N GLN A 8 -5.269 10.212 2.383 1.00 0.00 N ATOM 98 CA GLN A 8 -5.965 9.306 1.509 1.00 0.00 C ATOM 99 C GLN A 8 -5.849 7.896 2.028 1.00 0.00 C ATOM 100 O GLN A 8 -4.749 7.426 2.332 1.00 0.00 O ATOM 101 CB GLN A 8 -5.379 9.374 0.094 1.00 0.00 C ATOM 102 CG GLN A 8 -5.414 10.755 -0.544 1.00 0.00 C ATOM 103 CD GLN A 8 -6.816 11.302 -0.681 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.783 10.553 -0.835 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.941 12.596 -0.637 1.00 0.00 N ATOM 0 H GLN A 8 -4.257 10.223 2.256 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.015 9.597 1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.345 9.030 0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.926 8.680 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.818 11.442 0.056 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.950 10.707 -1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.117 13.184 -0.508 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.863 13.023 -0.731 1.00 0.00 H new ATOM 114 N THR A 9 -6.951 7.223 2.144 1.00 0.00 N ATOM 115 CA THR A 9 -6.927 5.852 2.559 1.00 0.00 C ATOM 116 C THR A 9 -6.637 5.001 1.348 1.00 0.00 C ATOM 117 O THR A 9 -7.165 5.248 0.261 1.00 0.00 O ATOM 118 CB THR A 9 -8.255 5.445 3.230 1.00 0.00 C ATOM 119 OG1 THR A 9 -8.555 6.382 4.282 1.00 0.00 O ATOM 120 CG2 THR A 9 -8.154 4.043 3.827 1.00 0.00 C ATOM 0 H THR A 9 -7.880 7.599 1.957 1.00 0.00 H new ATOM 0 HA THR A 9 -6.148 5.705 3.307 1.00 0.00 H new ATOM 0 HB THR A 9 -9.043 5.449 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.399 6.131 4.713 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.102 3.778 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.926 3.327 3.038 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.362 4.022 4.575 1.00 0.00 H new ATOM 128 N TYR A 10 -5.772 4.061 1.512 1.00 0.00 N ATOM 129 CA TYR A 10 -5.336 3.232 0.453 1.00 0.00 C ATOM 130 C TYR A 10 -5.568 1.786 0.838 1.00 0.00 C ATOM 131 O TYR A 10 -4.887 1.248 1.698 1.00 0.00 O ATOM 132 CB TYR A 10 -3.854 3.511 0.192 1.00 0.00 C ATOM 133 CG TYR A 10 -3.273 2.793 -0.986 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.614 3.166 -2.260 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.375 1.762 -0.820 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.078 2.527 -3.360 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.828 1.113 -1.903 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.181 1.499 -3.172 1.00 0.00 C ATOM 139 OH TYR A 10 -1.645 0.848 -4.258 1.00 0.00 O ATOM 0 H TYR A 10 -5.340 3.846 2.411 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.893 3.437 -0.462 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.722 4.583 0.046 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.286 3.238 1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.315 3.975 -2.406 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.095 1.458 0.178 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.359 2.830 -4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.126 0.306 -1.756 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.750 0.518 -4.033 1.00 0.00 H new ATOM 149 N THR A 11 -6.548 1.195 0.248 1.00 0.00 N ATOM 150 CA THR A 11 -6.890 -0.164 0.525 1.00 0.00 C ATOM 151 C THR A 11 -6.113 -1.084 -0.409 1.00 0.00 C ATOM 152 O THR A 11 -6.017 -0.804 -1.618 1.00 0.00 O ATOM 153 CB THR A 11 -8.413 -0.349 0.364 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.855 0.328 -0.841 1.00 0.00 O ATOM 155 CG2 THR A 11 -9.151 0.225 1.567 1.00 0.00 C ATOM 0 H THR A 11 -7.143 1.643 -0.449 1.00 0.00 H new ATOM 0 HA THR A 11 -6.622 -0.420 1.550 1.00 0.00 H new ATOM 0 HB THR A 11 -8.632 -1.414 0.294 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.160 0.259 -1.528 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.224 0.086 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.826 -0.288 2.472 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.931 1.289 1.655 1.00 0.00 H new ATOM 163 N PHE A 12 -5.530 -2.143 0.120 1.00 0.00 N ATOM 164 CA PHE A 12 -4.723 -2.999 -0.712 1.00 0.00 C ATOM 165 C PHE A 12 -5.272 -4.416 -0.716 1.00 0.00 C ATOM 166 O PHE A 12 -5.540 -4.976 0.339 1.00 0.00 O ATOM 167 CB PHE A 12 -3.266 -3.014 -0.253 1.00 0.00 C ATOM 168 CG PHE A 12 -2.324 -3.236 -1.404 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.702 -4.443 -1.595 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.098 -2.223 -2.315 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.863 -4.640 -2.674 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.260 -2.411 -3.391 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.642 -3.625 -3.571 1.00 0.00 C ATOM 0 H PHE A 12 -5.600 -2.423 1.098 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.760 -2.596 -1.724 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.028 -2.069 0.235 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.126 -3.800 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.870 -5.248 -0.895 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.586 -1.269 -2.181 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.379 -5.596 -2.812 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.089 -1.607 -4.091 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.015 -3.780 -4.414 1.00 0.00 H new ATOM 183 N PRO A 13 -5.456 -5.005 -1.898 1.00 0.00 N ATOM 184 CA PRO A 13 -5.989 -6.369 -2.036 1.00 0.00 C ATOM 185 C PRO A 13 -5.005 -7.489 -1.589 1.00 0.00 C ATOM 186 O PRO A 13 -5.380 -8.397 -0.830 1.00 0.00 O ATOM 187 CB PRO A 13 -6.283 -6.478 -3.537 1.00 0.00 C ATOM 188 CG PRO A 13 -5.362 -5.499 -4.178 1.00 0.00 C ATOM 189 CD PRO A 13 -5.214 -4.367 -3.210 1.00 0.00 C ATOM 0 HA PRO A 13 -6.855 -6.516 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.103 -7.489 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.325 -6.242 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.396 -5.956 -4.392 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.766 -5.149 -5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.221 -3.920 -3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.932 -3.572 -3.409 1.00 0.00 H new ATOM 197 N THR A 14 -3.772 -7.423 -2.051 1.00 0.00 N ATOM 198 CA THR A 14 -2.790 -8.428 -1.785 1.00 0.00 C ATOM 199 C THR A 14 -1.848 -8.001 -0.650 1.00 0.00 C ATOM 200 O THR A 14 -0.894 -7.265 -0.862 1.00 0.00 O ATOM 201 CB THR A 14 -2.023 -8.712 -3.085 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.864 -7.468 -3.819 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.771 -9.711 -3.948 1.00 0.00 C ATOM 0 H THR A 14 -3.430 -6.655 -2.629 1.00 0.00 H new ATOM 0 HA THR A 14 -3.279 -9.342 -1.448 1.00 0.00 H new ATOM 0 HB THR A 14 -1.050 -9.134 -2.834 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.597 -6.756 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.208 -9.895 -4.863 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.891 -10.646 -3.401 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.752 -9.310 -4.201 1.00 0.00 H new ATOM 211 N CYS A 15 -2.119 -8.478 0.543 1.00 0.00 N ATOM 212 CA CYS A 15 -1.395 -8.054 1.739 1.00 0.00 C ATOM 213 C CYS A 15 0.065 -8.529 1.727 1.00 0.00 C ATOM 214 O CYS A 15 0.964 -7.868 2.289 1.00 0.00 O ATOM 215 CB CYS A 15 -2.117 -8.526 3.004 1.00 0.00 C ATOM 216 SG CYS A 15 -1.409 -7.874 4.551 1.00 0.00 S ATOM 0 H CYS A 15 -2.846 -9.171 0.721 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.376 -6.964 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.164 -8.230 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.095 -9.615 3.037 1.00 0.00 H new ATOM 221 N GLU A 16 0.326 -9.638 1.068 1.00 0.00 N ATOM 222 CA GLU A 16 1.687 -10.122 0.956 1.00 0.00 C ATOM 223 C GLU A 16 2.448 -9.219 0.003 1.00 0.00 C ATOM 224 O GLU A 16 3.589 -8.818 0.272 1.00 0.00 O ATOM 225 CB GLU A 16 1.730 -11.570 0.473 1.00 0.00 C ATOM 226 CG GLU A 16 0.987 -12.546 1.368 1.00 0.00 C ATOM 227 CD GLU A 16 0.983 -13.937 0.803 1.00 0.00 C ATOM 228 OE1 GLU A 16 1.905 -14.720 1.097 1.00 0.00 O ATOM 229 OE2 GLU A 16 0.065 -14.270 0.031 1.00 0.00 O ATOM 0 H GLU A 16 -0.376 -10.216 0.606 1.00 0.00 H new ATOM 0 HA GLU A 16 2.153 -10.100 1.941 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.307 -11.620 -0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.771 -11.885 0.396 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.450 -12.557 2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.040 -12.206 1.501 1.00 0.00 H new ATOM 236 N GLU A 17 1.764 -8.809 -1.063 1.00 0.00 N ATOM 237 CA GLU A 17 2.355 -7.949 -2.073 1.00 0.00 C ATOM 238 C GLU A 17 2.439 -6.517 -1.571 1.00 0.00 C ATOM 239 O GLU A 17 3.203 -5.728 -2.082 1.00 0.00 O ATOM 240 CB GLU A 17 1.543 -7.990 -3.360 1.00 0.00 C ATOM 241 CG GLU A 17 1.458 -9.355 -4.020 1.00 0.00 C ATOM 242 CD GLU A 17 2.794 -9.864 -4.496 1.00 0.00 C ATOM 243 OE1 GLU A 17 3.435 -10.648 -3.781 1.00 0.00 O ATOM 244 OE2 GLU A 17 3.215 -9.520 -5.627 1.00 0.00 O ATOM 0 H GLU A 17 0.793 -9.063 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 17 3.361 -8.316 -2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.532 -7.643 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.978 -7.286 -4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.035 -10.068 -3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.774 -9.301 -4.867 1.00 0.00 H new ATOM 251 N ALA A 18 1.651 -6.197 -0.557 1.00 0.00 N ATOM 252 CA ALA A 18 1.629 -4.860 0.052 1.00 0.00 C ATOM 253 C ALA A 18 2.998 -4.445 0.590 1.00 0.00 C ATOM 254 O ALA A 18 3.317 -3.276 0.636 1.00 0.00 O ATOM 255 CB ALA A 18 0.592 -4.791 1.162 1.00 0.00 C ATOM 0 H ALA A 18 1.002 -6.855 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 18 1.358 -4.159 -0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.593 -3.792 1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.395 -5.007 0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.834 -5.524 1.932 1.00 0.00 H new ATOM 261 N LYS A 19 3.807 -5.410 0.966 1.00 0.00 N ATOM 262 CA LYS A 19 5.135 -5.121 1.506 1.00 0.00 C ATOM 263 C LYS A 19 6.180 -5.057 0.390 1.00 0.00 C ATOM 264 O LYS A 19 7.339 -4.684 0.608 1.00 0.00 O ATOM 265 CB LYS A 19 5.510 -6.157 2.555 1.00 0.00 C ATOM 266 CG LYS A 19 4.602 -6.124 3.782 1.00 0.00 C ATOM 267 CD LYS A 19 4.986 -7.181 4.803 1.00 0.00 C ATOM 268 CE LYS A 19 4.768 -8.592 4.275 1.00 0.00 C ATOM 269 NZ LYS A 19 3.340 -8.866 3.987 1.00 0.00 N ATOM 0 H LYS A 19 3.578 -6.402 0.912 1.00 0.00 H new ATOM 0 HA LYS A 19 5.110 -4.142 1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.469 -7.150 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.541 -5.991 2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.653 -5.138 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.568 -6.278 3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.033 -7.055 5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.398 -7.039 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.354 -8.733 3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.135 -9.313 5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.207 -9.885 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.759 -8.564 4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.050 -8.342 3.137 1.00 0.00 H new ATOM 283 N LYS A 20 5.742 -5.403 -0.784 1.00 0.00 N ATOM 284 CA LYS A 20 6.545 -5.399 -1.991 1.00 0.00 C ATOM 285 C LYS A 20 6.225 -4.126 -2.767 1.00 0.00 C ATOM 286 O LYS A 20 7.093 -3.502 -3.382 1.00 0.00 O ATOM 287 CB LYS A 20 6.150 -6.634 -2.795 1.00 0.00 C ATOM 288 CG LYS A 20 6.693 -6.743 -4.202 1.00 0.00 C ATOM 289 CD LYS A 20 6.083 -7.962 -4.848 1.00 0.00 C ATOM 290 CE LYS A 20 6.403 -8.086 -6.316 1.00 0.00 C ATOM 291 NZ LYS A 20 5.702 -9.256 -6.894 1.00 0.00 N ATOM 0 H LYS A 20 4.782 -5.708 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 20 7.614 -5.423 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.470 -7.516 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.062 -6.669 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.450 -5.848 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.780 -6.825 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.437 -8.854 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.001 -7.928 -4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.103 -7.178 -6.839 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.479 -8.193 -6.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.447 -9.055 -7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.327 -10.087 -6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.839 -9.449 -6.346 1.00 0.00 H new ATOM 305 N MET A 21 4.969 -3.755 -2.715 1.00 0.00 N ATOM 306 CA MET A 21 4.468 -2.578 -3.359 1.00 0.00 C ATOM 307 C MET A 21 4.846 -1.356 -2.547 1.00 0.00 C ATOM 308 O MET A 21 4.171 -1.006 -1.559 1.00 0.00 O ATOM 309 CB MET A 21 2.946 -2.664 -3.509 1.00 0.00 C ATOM 310 CG MET A 21 2.317 -1.511 -4.275 1.00 0.00 C ATOM 311 SD MET A 21 2.858 -1.447 -5.994 1.00 0.00 S ATOM 312 CE MET A 21 1.862 -0.078 -6.586 1.00 0.00 C ATOM 0 H MET A 21 4.254 -4.279 -2.210 1.00 0.00 H new ATOM 0 HA MET A 21 4.909 -2.498 -4.352 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.696 -3.597 -4.014 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.499 -2.710 -2.516 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.232 -1.607 -4.242 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.569 -0.572 -3.783 1.00 0.00 H new ATOM 0 HE1 MET A 21 2.075 0.097 -7.641 1.00 0.00 H new ATOM 0 HE2 MET A 21 0.806 -0.317 -6.464 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.100 0.819 -6.014 1.00 0.00 H new ATOM 322 N LYS A 22 5.963 -0.771 -2.915 1.00 0.00 N ATOM 323 CA LYS A 22 6.468 0.427 -2.292 1.00 0.00 C ATOM 324 C LYS A 22 5.503 1.580 -2.491 1.00 0.00 C ATOM 325 O LYS A 22 4.768 1.625 -3.486 1.00 0.00 O ATOM 326 CB LYS A 22 7.863 0.733 -2.809 1.00 0.00 C ATOM 327 CG LYS A 22 7.964 0.884 -4.316 1.00 0.00 C ATOM 328 CD LYS A 22 9.402 0.768 -4.771 1.00 0.00 C ATOM 329 CE LYS A 22 9.905 -0.662 -4.597 1.00 0.00 C ATOM 330 NZ LYS A 22 11.316 -0.814 -4.961 1.00 0.00 N ATOM 0 H LYS A 22 6.555 -1.122 -3.668 1.00 0.00 H new ATOM 0 HA LYS A 22 6.549 0.271 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.215 1.652 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.536 -0.064 -2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.360 0.119 -4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.559 1.850 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.483 1.063 -5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.027 1.452 -4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.767 -0.968 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.302 -1.332 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.605 -1.804 -4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.448 -0.550 -5.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.898 -0.197 -4.360 1.00 0.00 H new ATOM 344 N LYS A 23 5.506 2.490 -1.565 1.00 0.00 N ATOM 345 CA LYS A 23 4.488 3.507 -1.524 1.00 0.00 C ATOM 346 C LYS A 23 4.811 4.663 -2.435 1.00 0.00 C ATOM 347 O LYS A 23 5.971 4.863 -2.844 1.00 0.00 O ATOM 348 CB LYS A 23 4.268 3.994 -0.086 1.00 0.00 C ATOM 349 CG LYS A 23 4.228 2.865 0.942 1.00 0.00 C ATOM 350 CD LYS A 23 3.282 1.749 0.539 1.00 0.00 C ATOM 351 CE LYS A 23 3.441 0.569 1.460 1.00 0.00 C ATOM 352 NZ LYS A 23 2.822 -0.633 0.898 1.00 0.00 N ATOM 0 H LYS A 23 6.203 2.553 -0.823 1.00 0.00 H new ATOM 0 HA LYS A 23 3.563 3.058 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.065 4.688 0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.332 4.551 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.231 2.459 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.921 3.267 1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.253 2.107 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.483 1.446 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.500 0.385 1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.989 0.795 2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.145 -1.469 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.787 -0.557 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.094 -0.729 -0.101 1.00 0.00 H new ATOM 366 N ARG A 24 3.800 5.404 -2.763 1.00 0.00 N ATOM 367 CA ARG A 24 3.926 6.544 -3.608 1.00 0.00 C ATOM 368 C ARG A 24 3.061 7.667 -3.061 1.00 0.00 C ATOM 369 O ARG A 24 1.879 7.778 -3.376 1.00 0.00 O ATOM 370 CB ARG A 24 3.540 6.180 -5.040 1.00 0.00 C ATOM 371 CG ARG A 24 3.660 7.302 -6.051 1.00 0.00 C ATOM 372 CD ARG A 24 3.220 6.831 -7.425 1.00 0.00 C ATOM 373 NE ARG A 24 1.822 6.378 -7.409 1.00 0.00 N ATOM 374 CZ ARG A 24 1.133 5.914 -8.459 1.00 0.00 C ATOM 375 NH1 ARG A 24 1.701 5.822 -9.651 1.00 0.00 N ATOM 376 NH2 ARG A 24 -0.124 5.537 -8.296 1.00 0.00 N ATOM 0 H ARG A 24 2.847 5.228 -2.444 1.00 0.00 H new ATOM 0 HA ARG A 24 4.961 6.885 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.167 5.350 -5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.511 5.822 -5.041 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.049 8.148 -5.738 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.691 7.652 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.334 7.642 -8.144 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.865 6.017 -7.757 1.00 0.00 H new ATOM 0 HE ARG A 24 1.331 6.421 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.673 6.106 -9.776 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.167 5.467 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.560 5.601 -7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.657 5.182 -9.090 1.00 0.00 H new ATOM 390 N CYS A 25 3.631 8.421 -2.180 1.00 0.00 N ATOM 391 CA CYS A 25 2.967 9.535 -1.571 1.00 0.00 C ATOM 392 C CYS A 25 3.784 10.776 -1.836 1.00 0.00 C ATOM 393 O CYS A 25 3.411 11.567 -2.730 1.00 0.00 O ATOM 394 CB CYS A 25 2.779 9.303 -0.062 1.00 0.00 C ATOM 395 SG CYS A 25 1.758 7.850 0.346 1.00 0.00 S ATOM 396 OXT CYS A 25 4.862 10.918 -1.233 1.00 0.00 O ATOM 0 H CYS A 25 4.588 8.281 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 25 1.972 9.655 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.759 9.187 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.322 10.190 0.377 1.00 0.00 H new