USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 13 LYS NZ :NH3+ -145:sc= 2.24 (180deg=-0.168) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0.973 USER MOD Single : A 8 THR OG1 : rot 62:sc= 1.48 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.33 USER MOD Single : A 20 SER OG : rot 40:sc= 0.938 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -120:sc= 1.01 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -3.559 2.112 -7.815 1.00 0.00 N ATOM 72 CA GLU A 7 -4.591 1.078 -7.807 1.00 0.00 C ATOM 73 C GLU A 7 -4.271 0.013 -6.773 1.00 0.00 C ATOM 74 O GLU A 7 -3.459 0.226 -5.875 1.00 0.00 O ATOM 75 CB GLU A 7 -4.735 0.424 -9.188 1.00 0.00 C ATOM 76 CG GLU A 7 -3.516 -0.366 -9.631 1.00 0.00 C ATOM 77 CD GLU A 7 -3.893 -1.658 -10.327 1.00 0.00 C ATOM 78 OE1 GLU A 7 -4.571 -2.497 -9.686 1.00 0.00 O ATOM 79 OE2 GLU A 7 -3.519 -1.836 -11.503 1.00 0.00 O ATOM 0 HA GLU A 7 -5.535 1.559 -7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.600 -0.240 -9.175 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.939 1.200 -9.926 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.914 0.245 -10.304 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.896 -0.590 -8.763 1.00 0.00 H new ATOM 86 N THR A 8 -4.911 -1.130 -6.927 1.00 0.00 N ATOM 87 CA THR A 8 -4.722 -2.270 -6.046 1.00 0.00 C ATOM 88 C THR A 8 -3.271 -2.753 -6.055 1.00 0.00 C ATOM 89 O THR A 8 -2.540 -2.559 -7.024 1.00 0.00 O ATOM 90 CB THR A 8 -5.648 -3.422 -6.464 1.00 0.00 C ATOM 91 OG1 THR A 8 -6.233 -3.134 -7.743 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.749 -3.633 -5.436 1.00 0.00 C ATOM 0 H THR A 8 -5.584 -1.297 -7.675 1.00 0.00 H new ATOM 0 HA THR A 8 -4.969 -1.948 -5.034 1.00 0.00 H new ATOM 0 HB THR A 8 -5.054 -4.334 -6.528 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.526 -3.067 -8.418 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.392 -4.454 -5.754 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.304 -3.874 -4.471 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.341 -2.723 -5.345 1.00 0.00 H new ATOM 100 N CYS A 9 -2.853 -3.384 -4.970 1.00 0.00 N ATOM 101 CA CYS A 9 -1.501 -3.882 -4.863 1.00 0.00 C ATOM 102 C CYS A 9 -1.462 -5.095 -3.942 1.00 0.00 C ATOM 103 O CYS A 9 -1.561 -4.982 -2.723 1.00 0.00 O ATOM 104 CB CYS A 9 -0.566 -2.779 -4.359 1.00 0.00 C ATOM 105 SG CYS A 9 -1.061 -2.053 -2.764 1.00 0.00 S ATOM 0 H CYS A 9 -3.436 -3.561 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.157 -4.191 -5.850 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.440 -3.187 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.519 -1.988 -5.107 1.00 0.00 H new ATOM 110 N PHE A 10 -1.340 -6.260 -4.545 1.00 0.00 N ATOM 111 CA PHE A 10 -1.302 -7.517 -3.812 1.00 0.00 C ATOM 112 C PHE A 10 0.079 -7.768 -3.193 1.00 0.00 C ATOM 113 O PHE A 10 0.652 -8.843 -3.358 1.00 0.00 O ATOM 114 CB PHE A 10 -1.680 -8.673 -4.742 1.00 0.00 C ATOM 115 CG PHE A 10 -3.140 -8.721 -5.112 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.776 -7.619 -5.666 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.876 -9.878 -4.909 1.00 0.00 C ATOM 118 CE1 PHE A 10 -5.114 -7.669 -6.007 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.214 -9.934 -5.248 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.835 -8.829 -5.798 1.00 0.00 C ATOM 0 H PHE A 10 -1.264 -6.366 -5.557 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.024 -7.454 -2.998 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.089 -8.598 -5.654 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.408 -9.613 -4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.217 -6.710 -5.833 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.398 -10.746 -4.481 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.596 -6.803 -6.436 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.775 -10.842 -5.083 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.881 -8.872 -6.064 1.00 0.00 H new ATOM 130 N LYS A 11 0.596 -6.772 -2.475 1.00 0.00 N ATOM 131 CA LYS A 11 1.898 -6.873 -1.819 1.00 0.00 C ATOM 132 C LYS A 11 2.181 -5.591 -1.033 1.00 0.00 C ATOM 133 O LYS A 11 1.511 -5.305 -0.046 1.00 0.00 O ATOM 134 CB LYS A 11 3.015 -7.145 -2.842 1.00 0.00 C ATOM 135 CG LYS A 11 4.313 -7.642 -2.215 1.00 0.00 C ATOM 136 CD LYS A 11 5.308 -8.115 -3.266 1.00 0.00 C ATOM 137 CE LYS A 11 5.758 -6.982 -4.176 1.00 0.00 C ATOM 138 NZ LYS A 11 6.738 -7.447 -5.198 1.00 0.00 N ATOM 0 H LYS A 11 0.127 -5.877 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 11 1.875 -7.715 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.664 -7.884 -3.562 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.218 -6.229 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.761 -6.842 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.094 -8.460 -1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.177 -8.550 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.854 -8.903 -3.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.890 -6.550 -4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.207 -6.191 -3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.020 -6.646 -5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.577 -7.836 -4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.301 -8.184 -5.787 1.00 0.00 H new ATOM 152 N PHE A 12 3.164 -4.818 -1.482 1.00 0.00 N ATOM 153 CA PHE A 12 3.524 -3.568 -0.828 1.00 0.00 C ATOM 154 C PHE A 12 4.090 -2.597 -1.859 1.00 0.00 C ATOM 155 O PHE A 12 5.269 -2.254 -1.835 1.00 0.00 O ATOM 156 CB PHE A 12 4.538 -3.814 0.296 1.00 0.00 C ATOM 157 CG PHE A 12 4.766 -2.615 1.175 1.00 0.00 C ATOM 158 CD1 PHE A 12 3.694 -1.910 1.701 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.051 -2.190 1.472 1.00 0.00 C ATOM 160 CE1 PHE A 12 3.900 -0.806 2.507 1.00 0.00 C ATOM 161 CE2 PHE A 12 6.264 -1.088 2.277 1.00 0.00 C ATOM 162 CZ PHE A 12 5.186 -0.395 2.794 1.00 0.00 C ATOM 0 H PHE A 12 3.729 -5.039 -2.302 1.00 0.00 H new ATOM 0 HA PHE A 12 2.630 -3.133 -0.381 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.191 -4.644 0.911 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.488 -4.118 -0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.686 -2.227 1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.897 -2.727 1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.056 -0.266 2.911 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.271 -0.769 2.502 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.350 0.468 3.422 1.00 0.00 H new ATOM 172 N LYS A 13 3.245 -2.179 -2.790 1.00 0.00 N ATOM 173 CA LYS A 13 3.674 -1.267 -3.839 1.00 0.00 C ATOM 174 C LYS A 13 3.488 0.191 -3.429 1.00 0.00 C ATOM 175 O LYS A 13 4.260 1.063 -3.835 1.00 0.00 O ATOM 176 CB LYS A 13 2.928 -1.546 -5.148 1.00 0.00 C ATOM 177 CG LYS A 13 3.369 -0.642 -6.291 1.00 0.00 C ATOM 178 CD LYS A 13 4.838 -0.852 -6.631 1.00 0.00 C ATOM 179 CE LYS A 13 5.457 0.400 -7.235 1.00 0.00 C ATOM 180 NZ LYS A 13 5.593 1.490 -6.229 1.00 0.00 N ATOM 0 H LYS A 13 2.264 -2.455 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 13 4.738 -1.440 -3.999 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.085 -2.586 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.858 -1.418 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.758 -0.842 -7.171 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.203 0.400 -6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.384 -1.131 -5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.935 -1.681 -7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.438 0.159 -7.645 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.841 0.746 -8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.435 2.409 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.890 1.355 -5.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.549 1.468 -5.820 1.00 0.00 H new ATOM 194 N CYS A 14 2.461 0.456 -2.645 1.00 0.00 N ATOM 195 CA CYS A 14 2.178 1.810 -2.200 1.00 0.00 C ATOM 196 C CYS A 14 2.924 2.107 -0.906 1.00 0.00 C ATOM 197 O CYS A 14 2.801 1.374 0.079 1.00 0.00 O ATOM 198 CB CYS A 14 0.674 1.988 -2.011 1.00 0.00 C ATOM 199 SG CYS A 14 -0.303 1.419 -3.438 1.00 0.00 S ATOM 0 H CYS A 14 1.807 -0.248 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 14 2.520 2.515 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.359 1.441 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.460 3.041 -1.829 1.00 0.00 H new ATOM 204 N TYR A 15 3.711 3.174 -0.929 1.00 0.00 N ATOM 205 CA TYR A 15 4.511 3.586 0.217 1.00 0.00 C ATOM 206 C TYR A 15 4.840 5.073 0.117 1.00 0.00 C ATOM 207 O TYR A 15 6.000 5.475 0.058 1.00 0.00 O ATOM 208 CB TYR A 15 5.795 2.741 0.312 1.00 0.00 C ATOM 209 CG TYR A 15 6.379 2.336 -1.031 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.695 3.283 -1.999 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.608 0.997 -1.329 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.218 2.910 -3.221 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.130 0.616 -2.551 1.00 0.00 C ATOM 214 CZ TYR A 15 7.433 1.575 -3.493 1.00 0.00 C ATOM 215 OH TYR A 15 7.943 1.201 -4.719 1.00 0.00 O ATOM 0 H TYR A 15 3.813 3.779 -1.744 1.00 0.00 H new ATOM 0 HA TYR A 15 3.935 3.421 1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.546 3.304 0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.582 1.841 0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.528 4.330 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.374 0.242 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.458 3.660 -3.960 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.300 -0.429 -2.766 1.00 0.00 H new ATOM 0 HH TYR A 15 8.036 0.226 -4.751 1.00 0.00 H new ATOM 225 N THR A 16 3.797 5.880 0.078 1.00 0.00 N ATOM 226 CA THR A 16 3.934 7.321 -0.031 1.00 0.00 C ATOM 227 C THR A 16 2.951 7.984 0.933 1.00 0.00 C ATOM 228 O THR A 16 1.855 7.472 1.122 1.00 0.00 O ATOM 229 CB THR A 16 3.658 7.773 -1.483 1.00 0.00 C ATOM 230 OG1 THR A 16 4.368 6.916 -2.388 1.00 0.00 O ATOM 231 CG2 THR A 16 4.094 9.212 -1.720 1.00 0.00 C ATOM 0 H THR A 16 2.831 5.556 0.121 1.00 0.00 H new ATOM 0 HA THR A 16 4.951 7.617 0.228 1.00 0.00 H new ATOM 0 HB THR A 16 2.583 7.711 -1.654 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.194 7.198 -3.310 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.883 9.491 -2.752 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.548 9.873 -1.047 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.164 9.304 -1.531 1.00 0.00 H new ATOM 239 N PRO A 17 3.343 9.098 1.585 1.00 0.00 N ATOM 240 CA PRO A 17 2.499 9.801 2.557 1.00 0.00 C ATOM 241 C PRO A 17 1.015 9.855 2.177 1.00 0.00 C ATOM 242 O PRO A 17 0.652 10.324 1.099 1.00 0.00 O ATOM 243 CB PRO A 17 3.100 11.202 2.559 1.00 0.00 C ATOM 244 CG PRO A 17 4.554 10.980 2.320 1.00 0.00 C ATOM 245 CD PRO A 17 4.665 9.745 1.459 1.00 0.00 C ATOM 0 HA PRO A 17 2.497 9.296 3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.660 11.825 1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.926 11.708 3.509 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.001 11.841 1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.085 10.845 3.262 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.887 10.000 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.464 9.089 1.804 1.00 0.00 H new ATOM 253 N ARG A 18 0.181 9.366 3.102 1.00 0.00 N ATOM 254 CA ARG A 18 -1.273 9.324 2.954 1.00 0.00 C ATOM 255 C ARG A 18 -1.712 8.250 1.942 1.00 0.00 C ATOM 256 O ARG A 18 -2.810 8.315 1.382 1.00 0.00 O ATOM 257 CB ARG A 18 -1.802 10.708 2.564 1.00 0.00 C ATOM 258 CG ARG A 18 -3.302 10.882 2.748 1.00 0.00 C ATOM 259 CD ARG A 18 -3.695 10.806 4.216 1.00 0.00 C ATOM 260 NE ARG A 18 -3.107 11.895 5.000 1.00 0.00 N ATOM 261 CZ ARG A 18 -3.273 12.046 6.317 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.995 11.166 7.005 1.00 0.00 N ATOM 263 NH2 ARG A 18 -2.713 13.077 6.944 1.00 0.00 N ATOM 0 H ARG A 18 0.506 8.982 3.989 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.705 9.046 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.285 11.462 3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.552 10.898 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.611 11.843 2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.830 10.110 2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.781 10.843 4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.374 9.849 4.628 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.534 12.582 4.509 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.424 10.373 6.527 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.120 11.284 8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.157 13.752 6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.840 13.192 7.950 1.00 0.00 H new ATOM 277 N CYS A 19 -0.857 7.253 1.744 1.00 0.00 N ATOM 278 CA CYS A 19 -1.143 6.140 0.843 1.00 0.00 C ATOM 279 C CYS A 19 -0.385 4.896 1.311 1.00 0.00 C ATOM 280 O CYS A 19 0.844 4.906 1.407 1.00 0.00 O ATOM 281 CB CYS A 19 -0.756 6.493 -0.599 1.00 0.00 C ATOM 282 SG CYS A 19 -1.088 5.161 -1.802 1.00 0.00 S ATOM 0 H CYS A 19 0.052 7.192 2.202 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.214 5.937 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.301 7.387 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.305 6.741 -0.630 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.732 5.551 -2.990 1.00 0.00 H new ATOM 287 N SER A 20 -1.113 3.834 1.625 1.00 0.00 N ATOM 288 CA SER A 20 -0.493 2.610 2.108 1.00 0.00 C ATOM 289 C SER A 20 -0.982 1.375 1.369 1.00 0.00 C ATOM 290 O SER A 20 -2.166 1.232 1.059 1.00 0.00 O ATOM 291 CB SER A 20 -0.745 2.453 3.605 1.00 0.00 C ATOM 292 OG SER A 20 -1.845 3.246 4.027 1.00 0.00 O ATOM 0 H SER A 20 -2.130 3.796 1.554 1.00 0.00 H new ATOM 0 HA SER A 20 0.577 2.697 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.939 1.406 3.836 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.148 2.741 4.159 1.00 0.00 H new ATOM 0 HG SER A 20 -2.554 3.207 3.352 1.00 0.00 H new ATOM 298 N CYS A 21 -0.053 0.474 1.107 1.00 0.00 N ATOM 299 CA CYS A 21 -0.374 -0.764 0.425 1.00 0.00 C ATOM 300 C CYS A 21 -0.689 -1.853 1.438 1.00 0.00 C ATOM 301 O CYS A 21 0.178 -2.636 1.825 1.00 0.00 O ATOM 302 CB CYS A 21 0.765 -1.199 -0.499 1.00 0.00 C ATOM 303 SG CYS A 21 0.383 -2.679 -1.487 1.00 0.00 S ATOM 0 H CYS A 21 0.931 0.577 1.357 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.255 -0.594 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.009 -0.377 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.654 -1.394 0.101 1.00 0.00 H new ATOM 308 N SER A 22 -1.943 -1.907 1.842 1.00 0.00 N ATOM 309 CA SER A 22 -2.414 -2.891 2.771 1.00 0.00 C ATOM 310 C SER A 22 -2.964 -4.045 1.963 1.00 0.00 C ATOM 311 O SER A 22 -4.176 -4.150 1.773 1.00 0.00 O ATOM 312 CB SER A 22 -3.494 -2.271 3.649 1.00 0.00 C ATOM 313 OG SER A 22 -3.006 -1.120 4.322 1.00 0.00 O ATOM 0 H SER A 22 -2.664 -1.258 1.526 1.00 0.00 H new ATOM 0 HA SER A 22 -1.615 -3.246 3.422 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.354 -2.001 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.839 -3.004 4.378 1.00 0.00 H new ATOM 0 HG SER A 22 -3.718 -0.739 4.878 1.00 0.00 H new ATOM 319 N TYR A 23 -2.049 -4.851 1.425 1.00 0.00 N ATOM 320 CA TYR A 23 -2.401 -5.967 0.558 1.00 0.00 C ATOM 321 C TYR A 23 -3.645 -6.704 1.043 1.00 0.00 C ATOM 322 O TYR A 23 -3.789 -7.030 2.224 1.00 0.00 O ATOM 323 CB TYR A 23 -1.212 -6.929 0.396 1.00 0.00 C ATOM 324 CG TYR A 23 -1.009 -7.905 1.535 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.682 -9.121 1.557 1.00 0.00 C ATOM 326 CD2 TYR A 23 -0.145 -7.613 2.583 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.501 -10.017 2.593 1.00 0.00 C ATOM 328 CE2 TYR A 23 0.042 -8.504 3.621 1.00 0.00 C ATOM 329 CZ TYR A 23 -0.638 -9.704 3.622 1.00 0.00 C ATOM 330 OH TYR A 23 -0.455 -10.594 4.656 1.00 0.00 O ATOM 0 H TYR A 23 -1.046 -4.746 1.579 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.642 -5.552 -0.421 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.347 -7.495 -0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.303 -6.340 0.278 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.357 -9.369 0.751 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.389 -6.674 2.586 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.032 -10.957 2.597 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.718 -8.262 4.428 1.00 0.00 H new ATOM 0 HH TYR A 23 0.185 -10.222 5.298 1.00 0.00 H new ATOM 340 N PRO A 24 -4.571 -6.948 0.117 1.00 0.00 N ATOM 341 CA PRO A 24 -4.416 -6.567 -1.275 1.00 0.00 C ATOM 342 C PRO A 24 -5.148 -5.267 -1.643 1.00 0.00 C ATOM 343 O PRO A 24 -5.857 -5.221 -2.648 1.00 0.00 O ATOM 344 CB PRO A 24 -5.056 -7.766 -1.965 1.00 0.00 C ATOM 345 CG PRO A 24 -6.168 -8.191 -1.048 1.00 0.00 C ATOM 346 CD PRO A 24 -5.844 -7.642 0.328 1.00 0.00 C ATOM 0 HA PRO A 24 -3.382 -6.358 -1.550 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.437 -7.498 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.334 -8.570 -2.110 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.126 -7.808 -1.400 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.250 -9.278 -1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.619 -6.963 0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.752 -8.437 1.068 1.00 0.00 H new ATOM 354 N VAL A 25 -4.986 -4.206 -0.844 1.00 0.00 N ATOM 355 CA VAL A 25 -5.653 -2.941 -1.128 1.00 0.00 C ATOM 356 C VAL A 25 -4.674 -1.788 -0.966 1.00 0.00 C ATOM 357 O VAL A 25 -3.772 -1.848 -0.140 1.00 0.00 O ATOM 358 CB VAL A 25 -6.862 -2.696 -0.191 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.723 -1.548 -0.698 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.701 -3.957 -0.023 1.00 0.00 C ATOM 0 H VAL A 25 -4.405 -4.202 -0.006 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.016 -2.996 -2.154 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.465 -2.423 0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.564 -1.398 -0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.126 -0.637 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.096 -1.786 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.541 -3.750 0.640 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.077 -4.276 -0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.086 -4.748 0.406 1.00 0.00 H new ATOM 370 N CYS A 26 -4.850 -0.744 -1.750 1.00 0.00 N ATOM 371 CA CYS A 26 -3.971 0.409 -1.669 1.00 0.00 C ATOM 372 C CYS A 26 -4.764 1.674 -1.379 1.00 0.00 C ATOM 373 O CYS A 26 -5.547 2.133 -2.213 1.00 0.00 O ATOM 374 CB CYS A 26 -3.193 0.581 -2.970 1.00 0.00 C ATOM 375 SG CYS A 26 -2.170 2.082 -3.025 1.00 0.00 S ATOM 0 H CYS A 26 -5.590 -0.668 -2.448 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.269 0.238 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.552 -0.289 -3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.897 0.602 -3.802 1.00 0.00 H new ATOM 380 N LYS A 27 -4.544 2.243 -0.205 1.00 0.00 N ATOM 381 CA LYS A 27 -5.209 3.468 0.188 1.00 0.00 C ATOM 382 C LYS A 27 -4.347 4.218 1.189 1.00 0.00 C ATOM 383 O LYS A 27 -4.325 5.461 1.140 1.00 0.00 O ATOM 384 CB LYS A 27 -6.594 3.196 0.782 1.00 0.00 C ATOM 385 CG LYS A 27 -7.353 4.473 1.111 1.00 0.00 C ATOM 386 CD LYS A 27 -7.571 5.320 -0.135 1.00 0.00 C ATOM 387 CE LYS A 27 -7.459 6.807 0.167 1.00 0.00 C ATOM 388 NZ LYS A 27 -6.064 7.208 0.506 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.697 3.553 2.017 1.00 0.00 O ATOM 0 H LYS A 27 -3.904 1.870 0.496 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.350 4.078 -0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.177 2.603 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.486 2.599 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.316 4.222 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.798 5.048 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.837 5.047 -0.893 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.555 5.107 -0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.800 7.378 -0.696 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.120 7.058 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.042 7.610 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.444 6.374 0.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.732 7.920 -0.176 1.00 0.00 H new