USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 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 12 CYS SG : rot -118:sc= 0.599 USER MOD Set 1.2: A 14 THR OG1 : rot 93:sc= 0.0833 USER MOD Set 1.3: A 17 CYS SG : rot -145:sc= 0.561 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.297 K(o=2.2,f=-4.3) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.684 K(o=2.2,f=-4.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.082 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= 1.21 (180deg=1.12) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= 0.973 (180deg=0.625) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.886 -4.948 -7.219 1.00 0.00 N ATOM 88 CA LEU A 9 -3.972 -4.437 -6.192 1.00 0.00 C ATOM 89 C LEU A 9 -3.149 -3.232 -6.677 1.00 0.00 C ATOM 90 O LEU A 9 -2.646 -3.195 -7.802 1.00 0.00 O ATOM 91 CB LEU A 9 -3.056 -5.561 -5.663 1.00 0.00 C ATOM 92 CG LEU A 9 -3.702 -6.462 -4.593 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.828 -7.348 -5.125 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.643 -7.376 -3.975 1.00 0.00 C ATOM 0 HA LEU A 9 -4.590 -4.079 -5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.743 -6.182 -6.502 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.155 -5.112 -5.246 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.133 -5.781 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.231 -7.952 -4.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.619 -6.722 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.438 -8.003 -5.904 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.106 -8.010 -3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.203 -8.000 -4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.864 -6.770 -3.512 1.00 0.00 H new ATOM 106 N LEU A 10 -2.980 -2.273 -5.769 1.00 0.00 N ATOM 107 CA LEU A 10 -2.075 -1.128 -5.844 1.00 0.00 C ATOM 108 C LEU A 10 -0.749 -1.494 -5.153 1.00 0.00 C ATOM 109 O LEU A 10 -0.741 -2.338 -4.251 1.00 0.00 O ATOM 110 CB LEU A 10 -2.733 0.085 -5.154 1.00 0.00 C ATOM 111 CG LEU A 10 -4.164 0.430 -5.604 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.712 1.559 -4.733 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.217 0.874 -7.066 1.00 0.00 C ATOM 0 H LEU A 10 -3.511 -2.276 -4.898 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.873 -0.870 -6.884 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.747 -0.098 -4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.102 0.958 -5.321 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.765 -0.473 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.725 1.804 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.725 1.241 -3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.077 2.439 -4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.246 1.107 -7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.597 1.760 -7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.846 0.072 -7.704 1.00 0.00 H new ATOM 125 N LYS A 11 0.365 -0.864 -5.545 1.00 0.00 N ATOM 126 CA LYS A 11 1.716 -1.151 -5.019 1.00 0.00 C ATOM 127 C LYS A 11 2.394 0.094 -4.437 1.00 0.00 C ATOM 128 O LYS A 11 2.210 1.204 -4.944 1.00 0.00 O ATOM 129 CB LYS A 11 2.595 -1.776 -6.119 1.00 0.00 C ATOM 130 CG LYS A 11 2.073 -3.143 -6.598 1.00 0.00 C ATOM 131 CD LYS A 11 2.952 -3.777 -7.688 1.00 0.00 C ATOM 132 CE LYS A 11 4.350 -4.150 -7.172 1.00 0.00 C ATOM 133 NZ LYS A 11 5.160 -4.817 -8.224 1.00 0.00 N ATOM 0 H LYS A 11 0.359 -0.126 -6.249 1.00 0.00 H new ATOM 0 HA LYS A 11 1.599 -1.863 -4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.645 -1.094 -6.968 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.611 -1.892 -5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.015 -3.821 -5.747 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.059 -3.024 -6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.460 -4.670 -8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.049 -3.082 -8.522 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.864 -3.252 -6.831 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.256 -4.811 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.097 -5.055 -7.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.681 -5.687 -8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.270 -4.176 -9.036 1.00 0.00 H new ATOM 147 N CYS A 12 3.215 -0.107 -3.407 1.00 0.00 N ATOM 148 CA CYS A 12 4.079 0.920 -2.827 1.00 0.00 C ATOM 149 C CYS A 12 5.211 1.307 -3.816 1.00 0.00 C ATOM 150 O CYS A 12 5.878 0.414 -4.355 1.00 0.00 O ATOM 151 CB CYS A 12 4.611 0.368 -1.502 1.00 0.00 C ATOM 152 SG CYS A 12 5.504 1.656 -0.575 1.00 0.00 S ATOM 0 H CYS A 12 3.300 -1.011 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 12 3.529 1.841 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.783 -0.010 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.276 -0.474 -1.695 1.00 0.00 H new ATOM 0 HG CYS A 12 6.744 1.298 -0.421 1.00 0.00 H new ATOM 157 N PRO A 13 5.450 2.608 -4.080 1.00 0.00 N ATOM 158 CA PRO A 13 6.472 3.083 -5.017 1.00 0.00 C ATOM 159 C PRO A 13 7.880 3.187 -4.397 1.00 0.00 C ATOM 160 O PRO A 13 8.842 3.492 -5.106 1.00 0.00 O ATOM 161 CB PRO A 13 5.958 4.456 -5.463 1.00 0.00 C ATOM 162 CG PRO A 13 5.290 4.991 -4.197 1.00 0.00 C ATOM 163 CD PRO A 13 4.674 3.735 -3.584 1.00 0.00 C ATOM 0 HA PRO A 13 6.603 2.381 -5.841 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.769 5.103 -5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.253 4.375 -6.290 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.011 5.457 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.534 5.743 -4.425 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.707 3.779 -2.495 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.626 3.639 -3.868 1.00 0.00 H new ATOM 171 N THR A 14 8.018 2.977 -3.082 1.00 0.00 N ATOM 172 CA THR A 14 9.258 3.257 -2.332 1.00 0.00 C ATOM 173 C THR A 14 10.340 2.198 -2.587 1.00 0.00 C ATOM 174 O THR A 14 10.061 0.998 -2.619 1.00 0.00 O ATOM 175 CB THR A 14 8.979 3.394 -0.824 1.00 0.00 C ATOM 176 OG1 THR A 14 7.912 4.294 -0.600 1.00 0.00 O ATOM 177 CG2 THR A 14 10.178 3.952 -0.056 1.00 0.00 C ATOM 0 H THR A 14 7.268 2.605 -2.500 1.00 0.00 H new ATOM 0 HA THR A 14 9.639 4.210 -2.700 1.00 0.00 H new ATOM 0 HB THR A 14 8.747 2.389 -0.473 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.069 3.796 -0.549 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.929 4.029 1.002 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.032 3.286 -0.180 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.430 4.940 -0.442 1.00 0.00 H new ATOM 185 N ASP A 15 11.597 2.628 -2.739 1.00 0.00 N ATOM 186 CA ASP A 15 12.744 1.731 -2.934 1.00 0.00 C ATOM 187 C ASP A 15 12.967 0.801 -1.721 1.00 0.00 C ATOM 188 O ASP A 15 12.930 1.239 -0.567 1.00 0.00 O ATOM 189 CB ASP A 15 13.999 2.561 -3.242 1.00 0.00 C ATOM 190 CG ASP A 15 15.227 1.673 -3.504 1.00 0.00 C ATOM 191 OD1 ASP A 15 15.164 0.804 -4.406 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.258 1.840 -2.808 1.00 0.00 O ATOM 0 H ASP A 15 11.850 3.616 -2.730 1.00 0.00 H new ATOM 0 HA ASP A 15 12.530 1.082 -3.783 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.813 3.189 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.206 3.229 -2.406 1.00 0.00 H new ATOM 197 N GLY A 16 13.186 -0.492 -1.981 1.00 0.00 N ATOM 198 CA GLY A 16 13.344 -1.537 -0.957 1.00 0.00 C ATOM 199 C GLY A 16 12.041 -2.011 -0.285 1.00 0.00 C ATOM 200 O GLY A 16 12.077 -2.978 0.481 1.00 0.00 O ATOM 0 H GLY A 16 13.261 -0.853 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.830 -2.399 -1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.016 -1.165 -0.184 1.00 0.00 H new ATOM 204 N CYS A 17 10.899 -1.376 -0.579 1.00 0.00 N ATOM 205 CA CYS A 17 9.564 -1.778 -0.132 1.00 0.00 C ATOM 206 C CYS A 17 8.891 -2.726 -1.154 1.00 0.00 C ATOM 207 O CYS A 17 9.185 -2.696 -2.353 1.00 0.00 O ATOM 208 CB CYS A 17 8.768 -0.505 0.181 1.00 0.00 C ATOM 209 SG CYS A 17 7.305 -0.914 1.172 1.00 0.00 S ATOM 0 H CYS A 17 10.882 -0.536 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 17 9.614 -2.369 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.397 0.203 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.465 -0.019 -0.746 1.00 0.00 H new ATOM 0 HG CYS A 17 6.325 -0.126 0.844 1.00 0.00 H new ATOM 214 N ASP A 18 8.006 -3.593 -0.661 1.00 0.00 N ATOM 215 CA ASP A 18 7.350 -4.678 -1.419 1.00 0.00 C ATOM 216 C ASP A 18 5.833 -4.782 -1.132 1.00 0.00 C ATOM 217 O ASP A 18 5.172 -5.752 -1.513 1.00 0.00 O ATOM 218 CB ASP A 18 8.103 -5.989 -1.126 1.00 0.00 C ATOM 219 CG ASP A 18 7.728 -7.141 -2.079 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.798 -6.957 -3.320 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.424 -8.258 -1.592 1.00 0.00 O ATOM 0 H ASP A 18 7.710 -3.564 0.315 1.00 0.00 H new ATOM 0 HA ASP A 18 7.407 -4.457 -2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.175 -5.806 -1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.897 -6.295 -0.100 1.00 0.00 H new ATOM 226 N TYR A 19 5.271 -3.789 -0.439 1.00 0.00 N ATOM 227 CA TYR A 19 3.872 -3.755 -0.002 1.00 0.00 C ATOM 228 C TYR A 19 2.877 -3.561 -1.163 1.00 0.00 C ATOM 229 O TYR A 19 3.108 -2.768 -2.082 1.00 0.00 O ATOM 230 CB TYR A 19 3.733 -2.650 1.051 1.00 0.00 C ATOM 231 CG TYR A 19 2.317 -2.400 1.543 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.818 -3.123 2.643 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.503 -1.441 0.907 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.514 -2.880 3.118 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.204 -1.190 1.384 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.297 -1.908 2.491 1.00 0.00 C ATOM 237 OH TYR A 19 -1.556 -1.661 2.945 1.00 0.00 O ATOM 0 H TYR A 19 5.793 -2.959 -0.157 1.00 0.00 H new ATOM 0 HA TYR A 19 3.616 -4.724 0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.358 -2.905 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.125 -1.722 0.635 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.437 -3.866 3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.878 -0.898 0.052 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.134 -3.437 3.962 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.412 -0.446 0.902 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.881 -0.817 2.566 1.00 0.00 H new ATOM 247 N SER A 20 1.737 -4.253 -1.085 1.00 0.00 N ATOM 248 CA SER A 20 0.598 -4.118 -2.004 1.00 0.00 C ATOM 249 C SER A 20 -0.755 -4.313 -1.302 1.00 0.00 C ATOM 250 O SER A 20 -0.855 -5.016 -0.291 1.00 0.00 O ATOM 251 CB SER A 20 0.739 -5.085 -3.190 1.00 0.00 C ATOM 252 OG SER A 20 0.814 -6.436 -2.756 1.00 0.00 O ATOM 0 H SER A 20 1.574 -4.947 -0.356 1.00 0.00 H new ATOM 0 HA SER A 20 0.615 -3.095 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.111 -4.964 -3.862 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.634 -4.835 -3.760 1.00 0.00 H new ATOM 0 HG SER A 20 0.901 -7.025 -3.534 1.00 0.00 H new ATOM 258 N THR A 21 -1.808 -3.673 -1.824 1.00 0.00 N ATOM 259 CA THR A 21 -3.177 -3.711 -1.267 1.00 0.00 C ATOM 260 C THR A 21 -4.232 -3.300 -2.306 1.00 0.00 C ATOM 261 O THR A 21 -3.950 -2.434 -3.137 1.00 0.00 O ATOM 262 CB THR A 21 -3.285 -2.794 -0.033 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.597 -2.803 0.480 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.937 -1.329 -0.301 1.00 0.00 C ATOM 0 H THR A 21 -1.737 -3.100 -2.665 1.00 0.00 H new ATOM 0 HA THR A 21 -3.374 -4.742 -0.974 1.00 0.00 H new ATOM 0 HB THR A 21 -2.558 -3.203 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.646 -2.217 1.264 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.040 -0.756 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.910 -1.259 -0.660 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.613 -0.927 -1.055 1.00 0.00 H new ATOM 272 N PRO A 22 -5.458 -3.862 -2.294 1.00 0.00 N ATOM 273 CA PRO A 22 -6.555 -3.394 -3.146 1.00 0.00 C ATOM 274 C PRO A 22 -7.204 -2.086 -2.644 1.00 0.00 C ATOM 275 O PRO A 22 -8.023 -1.498 -3.352 1.00 0.00 O ATOM 276 CB PRO A 22 -7.546 -4.561 -3.167 1.00 0.00 C ATOM 277 CG PRO A 22 -7.380 -5.180 -1.780 1.00 0.00 C ATOM 278 CD PRO A 22 -5.890 -5.001 -1.491 1.00 0.00 C ATOM 0 HA PRO A 22 -6.199 -3.132 -4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.567 -4.220 -3.337 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.313 -5.274 -3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.997 -4.674 -1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.668 -6.231 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.718 -4.818 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.331 -5.899 -1.755 1.00 0.00 H new ATOM 286 N ASP A 23 -6.860 -1.617 -1.438 1.00 0.00 N ATOM 287 CA ASP A 23 -7.465 -0.451 -0.781 1.00 0.00 C ATOM 288 C ASP A 23 -6.559 0.791 -0.843 1.00 0.00 C ATOM 289 O ASP A 23 -5.522 0.859 -0.174 1.00 0.00 O ATOM 290 CB ASP A 23 -7.783 -0.824 0.675 1.00 0.00 C ATOM 291 CG ASP A 23 -9.046 -1.687 0.822 1.00 0.00 C ATOM 292 OD1 ASP A 23 -10.129 -1.265 0.351 1.00 0.00 O ATOM 293 OD2 ASP A 23 -8.970 -2.766 1.459 1.00 0.00 O ATOM 0 H ASP A 23 -6.130 -2.052 -0.875 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.380 -0.187 -1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.934 -1.361 1.099 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.906 0.089 1.258 1.00 0.00 H new ATOM 298 N LYS A 24 -6.979 1.828 -1.581 1.00 0.00 N ATOM 299 CA LYS A 24 -6.228 3.094 -1.717 1.00 0.00 C ATOM 300 C LYS A 24 -5.987 3.806 -0.381 1.00 0.00 C ATOM 301 O LYS A 24 -4.912 4.357 -0.162 1.00 0.00 O ATOM 302 CB LYS A 24 -6.913 4.011 -2.751 1.00 0.00 C ATOM 303 CG LYS A 24 -8.296 4.540 -2.328 1.00 0.00 C ATOM 304 CD LYS A 24 -8.933 5.362 -3.454 1.00 0.00 C ATOM 305 CE LYS A 24 -10.295 5.904 -3.008 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.957 6.690 -4.080 1.00 0.00 N ATOM 0 H LYS A 24 -7.854 1.817 -2.105 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.233 2.841 -2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.260 4.861 -2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.020 3.463 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.946 3.704 -2.069 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.197 5.155 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.276 6.188 -3.727 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.053 4.743 -4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.938 5.074 -2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.165 6.531 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.875 7.039 -3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.355 7.497 -4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.105 6.085 -4.913 1.00 0.00 H new ATOM 320 N TYR A 25 -6.943 3.731 0.547 1.00 0.00 N ATOM 321 CA TYR A 25 -6.834 4.331 1.881 1.00 0.00 C ATOM 322 C TYR A 25 -5.838 3.582 2.784 1.00 0.00 C ATOM 323 O TYR A 25 -5.134 4.203 3.583 1.00 0.00 O ATOM 324 CB TYR A 25 -8.230 4.391 2.517 1.00 0.00 C ATOM 325 CG TYR A 25 -9.247 5.175 1.704 1.00 0.00 C ATOM 326 CD1 TYR A 25 -9.158 6.579 1.639 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.275 4.505 1.010 1.00 0.00 C ATOM 328 CE1 TYR A 25 -10.105 7.317 0.901 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.225 5.240 0.273 1.00 0.00 C ATOM 330 CZ TYR A 25 -11.147 6.649 0.222 1.00 0.00 C ATOM 331 OH TYR A 25 -12.060 7.349 -0.505 1.00 0.00 O ATOM 0 H TYR A 25 -7.827 3.246 0.392 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.438 5.341 1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.598 3.375 2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.148 4.840 3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.361 7.092 2.157 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.335 3.427 1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.034 8.394 0.855 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.014 4.725 -0.254 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.705 6.729 -0.905 1.00 0.00 H new ATOM 341 N LYS A 26 -5.709 2.256 2.612 1.00 0.00 N ATOM 342 CA LYS A 26 -4.691 1.437 3.292 1.00 0.00 C ATOM 343 C LYS A 26 -3.296 1.679 2.709 1.00 0.00 C ATOM 344 O LYS A 26 -2.332 1.755 3.469 1.00 0.00 O ATOM 345 CB LYS A 26 -5.078 -0.049 3.243 1.00 0.00 C ATOM 346 CG LYS A 26 -6.353 -0.346 4.050 1.00 0.00 C ATOM 347 CD LYS A 26 -6.666 -1.849 4.068 1.00 0.00 C ATOM 348 CE LYS A 26 -8.061 -2.099 4.654 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.627 -3.383 4.168 1.00 0.00 N ATOM 0 H LYS A 26 -6.314 1.717 1.992 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.653 1.740 4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.229 -0.349 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.256 -0.649 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.231 0.014 5.072 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.194 0.197 3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.613 -2.250 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.917 -2.376 4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.004 -2.113 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.725 -1.279 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.459 -3.634 4.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.908 -3.283 3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.911 -4.132 4.252 1.00 0.00 H new ATOM 363 N LEU A 27 -3.187 1.915 1.394 1.00 0.00 N ATOM 364 CA LEU A 27 -1.936 2.359 0.774 1.00 0.00 C ATOM 365 C LEU A 27 -1.517 3.747 1.273 1.00 0.00 C ATOM 366 O LEU A 27 -0.370 3.913 1.667 1.00 0.00 O ATOM 367 CB LEU A 27 -2.048 2.308 -0.758 1.00 0.00 C ATOM 368 CG LEU A 27 -0.747 2.690 -1.497 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.447 1.809 -1.124 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.965 2.553 -3.001 1.00 0.00 C ATOM 0 H LEU A 27 -3.959 1.804 0.737 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.146 1.671 1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.341 1.302 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.845 2.980 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.517 3.714 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.326 2.134 -1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.642 1.894 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.224 0.771 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.049 2.822 -3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.231 1.523 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.771 3.217 -3.314 1.00 0.00 H new ATOM 382 N GLN A 28 -2.428 4.722 1.352 1.00 0.00 N ATOM 383 CA GLN A 28 -2.151 6.044 1.942 1.00 0.00 C ATOM 384 C GLN A 28 -1.610 5.941 3.377 1.00 0.00 C ATOM 385 O GLN A 28 -0.595 6.553 3.718 1.00 0.00 O ATOM 386 CB GLN A 28 -3.438 6.884 1.930 1.00 0.00 C ATOM 387 CG GLN A 28 -3.736 7.411 0.525 1.00 0.00 C ATOM 388 CD GLN A 28 -5.075 8.144 0.404 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.863 8.258 1.336 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.392 8.671 -0.759 1.00 0.00 N ATOM 0 H GLN A 28 -3.383 4.620 1.008 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.379 6.523 1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.274 6.279 2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.337 7.720 2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.935 8.087 0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.727 6.575 -0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.751 8.588 -1.548 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.279 9.163 -0.871 1.00 0.00 H new ATOM 399 N ALA A 29 -2.241 5.093 4.189 1.00 0.00 N ATOM 400 CA ALA A 29 -1.802 4.770 5.551 1.00 0.00 C ATOM 401 C ALA A 29 -0.442 4.033 5.627 1.00 0.00 C ATOM 402 O ALA A 29 0.211 4.064 6.673 1.00 0.00 O ATOM 403 CB ALA A 29 -2.918 3.978 6.243 1.00 0.00 C ATOM 0 H ALA A 29 -3.090 4.600 3.914 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.621 5.710 6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.611 3.728 7.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.825 4.581 6.277 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.112 3.061 5.686 1.00 0.00 H new ATOM 409 N HIS A 30 0.018 3.420 4.532 1.00 0.00 N ATOM 410 CA HIS A 30 1.344 2.806 4.391 1.00 0.00 C ATOM 411 C HIS A 30 2.390 3.766 3.781 1.00 0.00 C ATOM 412 O HIS A 30 3.559 3.700 4.147 1.00 0.00 O ATOM 413 CB HIS A 30 1.188 1.520 3.568 1.00 0.00 C ATOM 414 CG HIS A 30 2.510 0.864 3.285 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.217 0.051 4.137 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.293 1.087 2.186 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.405 -0.211 3.575 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.513 0.416 2.379 1.00 0.00 N ATOM 0 H HIS A 30 -0.545 3.334 3.686 1.00 0.00 H new ATOM 0 HA HIS A 30 1.733 2.567 5.381 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.546 0.822 4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.690 1.751 2.626 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.894 -0.294 5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.022 1.675 1.322 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.169 -0.835 4.014 1.00 0.00 H new ATOM 426 N LEU A 31 2.019 4.703 2.905 1.00 0.00 N ATOM 427 CA LEU A 31 2.963 5.682 2.336 1.00 0.00 C ATOM 428 C LEU A 31 3.570 6.593 3.422 1.00 0.00 C ATOM 429 O LEU A 31 4.767 6.884 3.372 1.00 0.00 O ATOM 430 CB LEU A 31 2.269 6.518 1.248 1.00 0.00 C ATOM 431 CG LEU A 31 1.907 5.760 -0.045 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.070 6.658 -0.955 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.136 5.309 -0.829 1.00 0.00 C ATOM 0 H LEU A 31 1.062 4.809 2.568 1.00 0.00 H new ATOM 0 HA LEU A 31 3.786 5.127 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.356 6.941 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.918 7.354 0.988 1.00 0.00 H new ATOM 0 HG LEU A 31 1.350 4.874 0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.817 6.117 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.154 6.947 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.641 7.551 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.820 4.781 -1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.729 6.180 -1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.738 4.643 -0.210 1.00 0.00 H new ATOM 445 N LYS A 32 2.789 6.967 4.450 1.00 0.00 N ATOM 446 CA LYS A 32 3.277 7.765 5.595 1.00 0.00 C ATOM 447 C LYS A 32 4.382 7.085 6.417 1.00 0.00 C ATOM 448 O LYS A 32 5.202 7.770 7.026 1.00 0.00 O ATOM 449 CB LYS A 32 2.114 8.229 6.490 1.00 0.00 C ATOM 450 CG LYS A 32 1.269 7.094 7.094 1.00 0.00 C ATOM 451 CD LYS A 32 0.412 7.614 8.260 1.00 0.00 C ATOM 452 CE LYS A 32 -0.590 6.587 8.815 1.00 0.00 C ATOM 453 NZ LYS A 32 0.054 5.315 9.242 1.00 0.00 N ATOM 0 H LYS A 32 1.800 6.726 4.513 1.00 0.00 H new ATOM 0 HA LYS A 32 3.749 8.643 5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.518 8.833 7.302 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.461 8.877 5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.625 6.665 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.922 6.295 7.445 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.072 7.933 9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.136 8.496 7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.116 7.024 9.664 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.339 6.370 8.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.560 4.827 9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.203 4.706 8.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.970 5.522 9.688 1.00 0.00 H new ATOM 467 N VAL A 33 4.469 5.752 6.381 1.00 0.00 N ATOM 468 CA VAL A 33 5.524 4.943 7.022 1.00 0.00 C ATOM 469 C VAL A 33 6.914 5.299 6.470 1.00 0.00 C ATOM 470 O VAL A 33 7.914 5.188 7.181 1.00 0.00 O ATOM 471 CB VAL A 33 5.219 3.446 6.792 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.173 2.494 7.501 1.00 0.00 C ATOM 473 CG2 VAL A 33 3.816 3.050 7.280 1.00 0.00 C ATOM 0 H VAL A 33 3.784 5.180 5.888 1.00 0.00 H new ATOM 0 HA VAL A 33 5.533 5.158 8.091 1.00 0.00 H new ATOM 0 HB VAL A 33 5.322 3.346 5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.887 1.465 7.286 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.190 2.669 7.149 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.126 2.666 8.576 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.653 1.988 7.095 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.733 3.249 8.348 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.066 3.631 6.743 1.00 0.00 H new ATOM 483 N HIS A 34 6.979 5.778 5.223 1.00 0.00 N ATOM 484 CA HIS A 34 8.208 6.155 4.523 1.00 0.00 C ATOM 485 C HIS A 34 8.554 7.657 4.608 1.00 0.00 C ATOM 486 O HIS A 34 9.658 8.046 4.216 1.00 0.00 O ATOM 487 CB HIS A 34 8.091 5.685 3.064 1.00 0.00 C ATOM 488 CG HIS A 34 7.820 4.204 2.930 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.619 3.190 3.403 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.743 3.622 2.319 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.053 2.019 3.082 1.00 0.00 C ATOM 492 NE2 HIS A 34 6.910 2.220 2.387 1.00 0.00 N ATOM 0 H HIS A 34 6.144 5.918 4.654 1.00 0.00 H new ATOM 0 HA HIS A 34 9.041 5.662 5.024 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.290 6.239 2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.014 5.927 2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.912 4.142 1.865 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.453 1.050 3.342 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.296 1.507 1.993 1.00 0.00 H new