USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 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 -164:sc= -0.979 USER MOD Set 1.2: A 14 THR OG1 : rot 92:sc= 0.39 USER MOD Set 1.3: A 17 CYS SG : rot 80:sc= 0.696 USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.359 K(o=0.32,f=-3.2) USER MOD Set 1.5: A 34 HIS : no HD1:sc= -0.142 K(o=0.32,f=-0.72) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 150:sc= -0.0937 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.893 USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= -0.696 (180deg=-1.71!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.373 X(o=-0.37,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc=-0.00396 (180deg=-0.114) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.818 -7.313 -3.589 1.00 0.00 N ATOM 105 CA LEU A 10 -2.829 -6.424 -4.187 1.00 0.00 C ATOM 106 C LEU A 10 -1.579 -6.336 -3.318 1.00 0.00 C ATOM 107 O LEU A 10 -1.575 -5.668 -2.283 1.00 0.00 O ATOM 108 CB LEU A 10 -3.424 -5.029 -4.389 1.00 0.00 C ATOM 109 CG LEU A 10 -4.737 -4.966 -5.168 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.359 -3.582 -5.055 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.510 -5.333 -6.628 1.00 0.00 C ATOM 0 HA LEU A 10 -2.546 -6.835 -5.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.584 -4.579 -3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.688 -4.413 -4.906 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.428 -5.689 -4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.293 -3.556 -5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.559 -3.357 -4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.671 -2.840 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.456 -5.283 -7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.801 -4.634 -7.073 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.110 -6.345 -6.691 1.00 0.00 H new ATOM 123 N LYS A 11 -0.518 -7.012 -3.745 1.00 0.00 N ATOM 124 CA LYS A 11 0.740 -7.008 -3.008 1.00 0.00 C ATOM 125 C LYS A 11 1.565 -5.771 -3.347 1.00 0.00 C ATOM 126 O LYS A 11 1.780 -5.457 -4.519 1.00 0.00 O ATOM 127 CB LYS A 11 1.543 -8.272 -3.323 1.00 0.00 C ATOM 128 CG LYS A 11 1.036 -9.510 -2.604 1.00 0.00 C ATOM 129 CD LYS A 11 2.114 -10.576 -2.501 1.00 0.00 C ATOM 130 CE LYS A 11 1.512 -11.969 -2.402 1.00 0.00 C ATOM 131 NZ LYS A 11 2.541 -13.031 -2.577 1.00 0.00 N ATOM 0 H LYS A 11 -0.504 -7.570 -4.599 1.00 0.00 H new ATOM 0 HA LYS A 11 0.509 -6.988 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.517 -8.450 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.586 -8.107 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.696 -9.238 -1.605 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.174 -9.913 -3.136 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.766 -10.521 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.735 -10.384 -1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.029 -12.088 -1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.738 -12.085 -3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.091 -13.966 -2.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.985 -12.934 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.267 -12.936 -1.838 1.00 0.00 H new ATOM 145 N CYS A 12 2.027 -5.072 -2.316 1.00 0.00 N ATOM 146 CA CYS A 12 2.830 -3.870 -2.504 1.00 0.00 C ATOM 147 C CYS A 12 4.007 -4.142 -3.437 1.00 0.00 C ATOM 148 O CYS A 12 4.675 -5.172 -3.349 1.00 0.00 O ATOM 149 CB CYS A 12 3.341 -3.357 -1.156 1.00 0.00 C ATOM 150 SG CYS A 12 4.513 -1.968 -1.285 1.00 0.00 S ATOM 0 H CYS A 12 1.859 -5.318 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 12 2.197 -3.108 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.489 -3.045 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.824 -4.178 -0.626 1.00 0.00 H new ATOM 0 HG CYS A 12 5.134 -1.818 -0.153 1.00 0.00 H new ATOM 155 N PRO A 13 4.267 -3.196 -4.352 1.00 0.00 N ATOM 156 CA PRO A 13 5.363 -3.311 -5.318 1.00 0.00 C ATOM 157 C PRO A 13 6.733 -3.187 -4.658 1.00 0.00 C ATOM 158 O PRO A 13 7.704 -3.802 -5.100 1.00 0.00 O ATOM 159 CB PRO A 13 5.121 -2.137 -6.270 1.00 0.00 C ATOM 160 CG PRO A 13 4.362 -1.143 -5.460 1.00 0.00 C ATOM 161 CD PRO A 13 3.511 -1.943 -4.513 1.00 0.00 C ATOM 0 HA PRO A 13 5.371 -4.283 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.061 -1.719 -6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.554 -2.449 -7.147 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.039 -0.485 -4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.746 -0.509 -6.098 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.377 -1.429 -3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.516 -2.123 -4.921 1.00 0.00 H new ATOM 169 N THR A 14 6.804 -2.389 -3.597 1.00 0.00 N ATOM 170 CA THR A 14 8.054 -2.185 -2.877 1.00 0.00 C ATOM 171 C THR A 14 8.707 -3.515 -2.521 1.00 0.00 C ATOM 172 O THR A 14 8.248 -4.223 -1.625 1.00 0.00 O ATOM 173 CB THR A 14 7.833 -1.373 -1.587 1.00 0.00 C ATOM 174 OG1 THR A 14 7.185 -0.133 -1.893 1.00 0.00 O ATOM 175 CG2 THR A 14 9.155 -1.101 -0.885 1.00 0.00 C ATOM 0 H THR A 14 6.010 -1.873 -3.218 1.00 0.00 H new ATOM 0 HA THR A 14 8.713 -1.626 -3.541 1.00 0.00 H new ATOM 0 HB THR A 14 7.200 -1.958 -0.920 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.214 -0.245 -1.823 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.973 -0.526 0.023 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.631 -2.047 -0.627 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.809 -0.535 -1.548 1.00 0.00 H new ATOM 183 N ASP A 15 9.782 -3.849 -3.228 1.00 0.00 N ATOM 184 CA ASP A 15 10.500 -5.095 -2.985 1.00 0.00 C ATOM 185 C ASP A 15 10.490 -5.447 -1.501 1.00 0.00 C ATOM 186 O ASP A 15 9.976 -6.492 -1.104 1.00 0.00 O ATOM 187 CB ASP A 15 11.941 -4.984 -3.486 1.00 0.00 C ATOM 188 CG ASP A 15 12.673 -6.310 -3.442 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.209 -7.265 -4.099 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.709 -6.394 -2.750 1.00 0.00 O ATOM 0 H ASP A 15 10.175 -3.274 -3.974 1.00 0.00 H new ATOM 0 HA ASP A 15 9.994 -5.890 -3.532 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.939 -4.607 -4.509 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.478 -4.255 -2.879 1.00 0.00 H new ATOM 195 N GLY A 16 11.064 -4.567 -0.685 1.00 0.00 N ATOM 196 CA GLY A 16 11.112 -4.804 0.746 1.00 0.00 C ATOM 197 C GLY A 16 9.791 -4.504 1.428 1.00 0.00 C ATOM 198 O GLY A 16 9.741 -3.741 2.392 1.00 0.00 O ATOM 0 H GLY A 16 11.496 -3.695 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.385 -5.843 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.894 -4.186 1.188 1.00 0.00 H new ATOM 202 N CYS A 17 8.718 -5.105 0.925 1.00 0.00 N ATOM 203 CA CYS A 17 7.390 -4.898 1.490 1.00 0.00 C ATOM 204 C CYS A 17 6.463 -6.059 1.142 1.00 0.00 C ATOM 205 O CYS A 17 6.262 -6.376 -0.031 1.00 0.00 O ATOM 206 CB CYS A 17 6.795 -3.585 0.978 1.00 0.00 C ATOM 207 SG CYS A 17 5.485 -2.897 2.041 1.00 0.00 S ATOM 0 H CYS A 17 8.742 -5.740 0.127 1.00 0.00 H new ATOM 0 HA CYS A 17 7.488 -4.847 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.594 -2.850 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.390 -3.747 -0.021 1.00 0.00 H new ATOM 0 HG CYS A 17 6.024 -2.281 3.050 1.00 0.00 H new ATOM 212 N ASP A 18 5.902 -6.689 2.168 1.00 0.00 N ATOM 213 CA ASP A 18 4.996 -7.814 1.972 1.00 0.00 C ATOM 214 C ASP A 18 3.578 -7.451 2.403 1.00 0.00 C ATOM 215 O ASP A 18 2.878 -8.259 3.013 1.00 0.00 O ATOM 216 CB ASP A 18 5.484 -9.033 2.756 1.00 0.00 C ATOM 217 CG ASP A 18 5.599 -8.757 4.242 1.00 0.00 C ATOM 218 OD1 ASP A 18 4.786 -7.966 4.763 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.503 -9.332 4.885 1.00 0.00 O ATOM 0 H ASP A 18 6.059 -6.439 3.144 1.00 0.00 H new ATOM 0 HA ASP A 18 4.983 -8.057 0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.797 -9.864 2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.455 -9.344 2.371 1.00 0.00 H new ATOM 224 N TYR A 19 3.162 -6.231 2.083 1.00 0.00 N ATOM 225 CA TYR A 19 1.829 -5.760 2.440 1.00 0.00 C ATOM 226 C TYR A 19 0.824 -6.083 1.339 1.00 0.00 C ATOM 227 O TYR A 19 1.121 -5.946 0.152 1.00 0.00 O ATOM 228 CB TYR A 19 1.851 -4.252 2.699 1.00 0.00 C ATOM 229 CG TYR A 19 0.475 -3.627 2.751 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.288 -3.675 3.911 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.061 -2.989 1.639 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.546 -3.105 3.963 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.317 -2.415 1.683 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.056 -2.476 2.846 1.00 0.00 C ATOM 235 OH TYR A 19 -3.308 -1.908 2.892 1.00 0.00 O ATOM 0 H TYR A 19 3.728 -5.550 1.577 1.00 0.00 H new ATOM 0 HA TYR A 19 1.521 -6.274 3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.364 -4.061 3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.433 -3.766 1.916 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.109 -4.166 4.787 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.513 -2.941 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.126 -3.152 4.873 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.718 -1.921 0.811 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.343 -1.143 2.281 1.00 0.00 H new ATOM 245 N SER A 20 -0.368 -6.512 1.742 1.00 0.00 N ATOM 246 CA SER A 20 -1.417 -6.859 0.791 1.00 0.00 C ATOM 247 C SER A 20 -2.791 -6.476 1.334 1.00 0.00 C ATOM 248 O SER A 20 -3.061 -6.616 2.528 1.00 0.00 O ATOM 249 CB SER A 20 -1.379 -8.356 0.479 1.00 0.00 C ATOM 250 OG SER A 20 -1.424 -9.126 1.668 1.00 0.00 O ATOM 0 H SER A 20 -0.631 -6.627 2.721 1.00 0.00 H new ATOM 0 HA SER A 20 -1.239 -6.300 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.222 -8.619 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.471 -8.592 -0.077 1.00 0.00 H new ATOM 0 HG SER A 20 -1.400 -10.079 1.442 1.00 0.00 H new ATOM 256 N THR A 21 -3.657 -5.992 0.449 1.00 0.00 N ATOM 257 CA THR A 21 -5.001 -5.587 0.838 1.00 0.00 C ATOM 258 C THR A 21 -5.968 -5.691 -0.336 1.00 0.00 C ATOM 259 O THR A 21 -5.627 -5.394 -1.481 1.00 0.00 O ATOM 260 CB THR A 21 -5.020 -4.144 1.378 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.353 -3.780 1.755 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.499 -3.169 0.333 1.00 0.00 C ATOM 0 H THR A 21 -3.451 -5.871 -0.543 1.00 0.00 H new ATOM 0 HA THR A 21 -5.319 -6.267 1.629 1.00 0.00 H new ATOM 0 HB THR A 21 -4.370 -4.097 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.357 -2.862 2.099 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.522 -2.157 0.737 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.475 -3.432 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.127 -3.219 -0.557 1.00 0.00 H new ATOM 270 N PRO A 22 -7.205 -6.122 -0.048 1.00 0.00 N ATOM 271 CA PRO A 22 -8.248 -6.274 -1.068 1.00 0.00 C ATOM 272 C PRO A 22 -8.734 -4.932 -1.604 1.00 0.00 C ATOM 273 O PRO A 22 -9.401 -4.871 -2.637 1.00 0.00 O ATOM 274 CB PRO A 22 -9.374 -6.991 -0.319 1.00 0.00 C ATOM 275 CG PRO A 22 -9.168 -6.630 1.111 1.00 0.00 C ATOM 276 CD PRO A 22 -7.682 -6.494 1.295 1.00 0.00 C ATOM 0 HA PRO A 22 -7.888 -6.815 -1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.353 -6.667 -0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.323 -8.070 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.678 -5.698 1.355 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.574 -7.398 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.437 -5.731 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.232 -7.426 1.637 1.00 0.00 H new ATOM 284 N ASP A 23 -8.396 -3.860 -0.896 1.00 0.00 N ATOM 285 CA ASP A 23 -8.797 -2.518 -1.302 1.00 0.00 C ATOM 286 C ASP A 23 -7.696 -1.844 -2.115 1.00 0.00 C ATOM 287 O ASP A 23 -6.587 -1.633 -1.624 1.00 0.00 O ATOM 288 CB ASP A 23 -9.134 -1.670 -0.075 1.00 0.00 C ATOM 289 CG ASP A 23 -10.585 -1.804 0.342 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.425 -2.121 -0.527 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.881 -1.594 1.536 1.00 0.00 O ATOM 0 H ASP A 23 -7.845 -3.894 -0.038 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.685 -2.605 -1.929 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.492 -1.966 0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.916 -0.624 -0.289 1.00 0.00 H new ATOM 296 N LYS A 24 -8.009 -1.510 -3.362 1.00 0.00 N ATOM 297 CA LYS A 24 -7.047 -0.859 -4.245 1.00 0.00 C ATOM 298 C LYS A 24 -6.698 0.536 -3.736 1.00 0.00 C ATOM 299 O LYS A 24 -5.538 0.945 -3.765 1.00 0.00 O ATOM 300 CB LYS A 24 -7.607 -0.770 -5.666 1.00 0.00 C ATOM 301 CG LYS A 24 -8.920 -0.011 -5.756 1.00 0.00 C ATOM 302 CD LYS A 24 -9.324 0.234 -7.200 1.00 0.00 C ATOM 303 CE LYS A 24 -8.756 1.544 -7.724 1.00 0.00 C ATOM 304 NZ LYS A 24 -7.291 1.452 -7.976 1.00 0.00 N ATOM 0 H LYS A 24 -8.922 -1.679 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.138 -1.460 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.872 -0.284 -6.308 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.752 -1.778 -6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.703 -0.575 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.826 0.943 -5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.974 -0.590 -7.822 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.411 0.251 -7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.267 1.818 -8.647 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.951 2.338 -7.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.023 2.131 -8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.774 1.672 -7.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.052 0.489 -8.286 1.00 0.00 H new ATOM 318 N TYR A 25 -7.709 1.260 -3.269 1.00 0.00 N ATOM 319 CA TYR A 25 -7.509 2.609 -2.755 1.00 0.00 C ATOM 320 C TYR A 25 -6.589 2.598 -1.539 1.00 0.00 C ATOM 321 O TYR A 25 -5.664 3.405 -1.436 1.00 0.00 O ATOM 322 CB TYR A 25 -8.852 3.241 -2.386 1.00 0.00 C ATOM 323 CG TYR A 25 -9.852 3.246 -3.520 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.866 4.273 -4.456 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.781 2.223 -3.658 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.777 4.282 -5.494 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.696 2.222 -4.693 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.690 3.255 -5.608 1.00 0.00 C ATOM 329 OH TYR A 25 -12.599 3.259 -6.641 1.00 0.00 O ATOM 0 H TYR A 25 -8.675 0.935 -3.236 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.038 3.203 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.278 2.701 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.683 4.266 -2.057 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.152 5.079 -4.370 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.788 1.413 -2.943 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.774 5.089 -6.212 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.411 1.418 -4.785 1.00 0.00 H new ATOM 0 HH TYR A 25 -13.170 2.465 -6.578 1.00 0.00 H new ATOM 339 N LYS A 26 -6.847 1.676 -0.618 1.00 0.00 N ATOM 340 CA LYS A 26 -6.043 1.555 0.592 1.00 0.00 C ATOM 341 C LYS A 26 -4.564 1.403 0.249 1.00 0.00 C ATOM 342 O LYS A 26 -3.702 2.004 0.892 1.00 0.00 O ATOM 343 CB LYS A 26 -6.510 0.358 1.423 1.00 0.00 C ATOM 344 CG LYS A 26 -7.616 0.696 2.408 1.00 0.00 C ATOM 345 CD LYS A 26 -7.961 -0.493 3.289 1.00 0.00 C ATOM 346 CE LYS A 26 -8.794 -0.074 4.491 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.527 -1.225 5.086 1.00 0.00 N ATOM 0 H LYS A 26 -7.608 1.000 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.171 2.466 1.176 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.860 -0.426 0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.659 -0.048 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.305 1.534 3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.504 1.016 1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.509 -1.233 2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.044 -0.972 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.145 0.372 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.507 0.694 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.083 -0.898 5.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.165 -1.635 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.846 -1.947 5.397 1.00 0.00 H new ATOM 361 N LEU A 27 -4.277 0.597 -0.767 1.00 0.00 N ATOM 362 CA LEU A 27 -2.902 0.367 -1.196 1.00 0.00 C ATOM 363 C LEU A 27 -2.226 1.678 -1.583 1.00 0.00 C ATOM 364 O LEU A 27 -1.207 2.055 -1.006 1.00 0.00 O ATOM 365 CB LEU A 27 -2.872 -0.603 -2.379 1.00 0.00 C ATOM 366 CG LEU A 27 -1.486 -0.976 -2.906 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.735 -1.818 -1.886 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.600 -1.716 -4.230 1.00 0.00 C ATOM 0 H LEU A 27 -4.978 0.092 -1.309 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.355 -0.070 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.386 -1.519 -2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.444 -0.165 -3.197 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.923 -0.057 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.249 -2.074 -2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.621 -1.253 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.294 -2.732 -1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.604 -1.973 -4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.181 -2.627 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.097 -1.079 -4.962 1.00 0.00 H new ATOM 380 N GLN A 28 -2.802 2.369 -2.561 1.00 0.00 N ATOM 381 CA GLN A 28 -2.255 3.640 -3.023 1.00 0.00 C ATOM 382 C GLN A 28 -1.756 4.476 -1.850 1.00 0.00 C ATOM 383 O GLN A 28 -0.646 5.007 -1.881 1.00 0.00 O ATOM 384 CB GLN A 28 -3.313 4.419 -3.807 1.00 0.00 C ATOM 385 CG GLN A 28 -3.867 3.660 -5.002 1.00 0.00 C ATOM 386 CD GLN A 28 -4.582 4.563 -5.987 1.00 0.00 C ATOM 387 OE1 GLN A 28 -3.972 5.099 -6.912 1.00 0.00 O ATOM 388 NE2 GLN A 28 -5.884 4.738 -5.793 1.00 0.00 N ATOM 0 H GLN A 28 -3.647 2.071 -3.049 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.411 3.427 -3.679 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.134 4.675 -3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.879 5.357 -4.153 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.051 3.147 -5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.557 2.892 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -6.350 4.274 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.418 5.336 -6.424 1.00 0.00 H new ATOM 397 N ALA A 29 -2.583 4.590 -0.816 1.00 0.00 N ATOM 398 CA ALA A 29 -2.225 5.360 0.368 1.00 0.00 C ATOM 399 C ALA A 29 -1.038 4.734 1.092 1.00 0.00 C ATOM 400 O ALA A 29 -0.207 5.437 1.668 1.00 0.00 O ATOM 401 CB ALA A 29 -3.418 5.474 1.305 1.00 0.00 C ATOM 0 H ALA A 29 -3.506 4.158 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.934 6.360 0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.136 6.052 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.238 5.974 0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.736 4.478 1.612 1.00 0.00 H new ATOM 407 N HIS A 30 -0.965 3.407 1.061 1.00 0.00 N ATOM 408 CA HIS A 30 0.120 2.685 1.716 1.00 0.00 C ATOM 409 C HIS A 30 1.448 2.946 1.011 1.00 0.00 C ATOM 410 O HIS A 30 2.467 3.194 1.658 1.00 0.00 O ATOM 411 CB HIS A 30 -0.175 1.185 1.734 1.00 0.00 C ATOM 412 CG HIS A 30 1.046 0.337 1.923 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.581 0.054 3.162 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.835 -0.293 1.021 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.648 -0.711 3.014 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.823 -0.937 1.724 1.00 0.00 N ATOM 0 H HIS A 30 -1.644 2.810 0.589 1.00 0.00 H new ATOM 0 HA HIS A 30 0.196 3.045 2.742 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.883 0.972 2.535 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.659 0.907 0.798 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.710 -0.290 -0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.271 -1.088 3.812 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.571 -1.499 1.317 1.00 0.00 H new ATOM 424 N LEU A 31 1.430 2.889 -0.316 1.00 0.00 N ATOM 425 CA LEU A 31 2.633 3.118 -1.108 1.00 0.00 C ATOM 426 C LEU A 31 3.306 4.428 -0.709 1.00 0.00 C ATOM 427 O LEU A 31 4.517 4.589 -0.865 1.00 0.00 O ATOM 428 CB LEU A 31 2.289 3.142 -2.598 1.00 0.00 C ATOM 429 CG LEU A 31 1.434 1.981 -3.109 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.029 2.213 -4.556 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.185 0.665 -2.967 1.00 0.00 C ATOM 0 H LEU A 31 0.595 2.686 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 31 3.327 2.300 -0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.767 4.074 -2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.220 3.158 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 31 0.528 1.927 -2.505 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.421 1.377 -4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.453 3.135 -4.629 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.922 2.293 -5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.563 -0.151 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.107 0.708 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.424 0.494 -1.917 1.00 0.00 H new ATOM 443 N LYS A 32 2.514 5.360 -0.191 1.00 0.00 N ATOM 444 CA LYS A 32 3.032 6.655 0.234 1.00 0.00 C ATOM 445 C LYS A 32 3.910 6.509 1.473 1.00 0.00 C ATOM 446 O LYS A 32 4.893 7.232 1.639 1.00 0.00 O ATOM 447 CB LYS A 32 1.880 7.619 0.524 1.00 0.00 C ATOM 448 CG LYS A 32 1.107 8.033 -0.716 1.00 0.00 C ATOM 449 CD LYS A 32 0.473 9.404 -0.546 1.00 0.00 C ATOM 450 CE LYS A 32 -0.846 9.318 0.205 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.975 8.953 -0.695 1.00 0.00 N ATOM 0 H LYS A 32 1.510 5.243 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 32 3.640 7.058 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.194 7.151 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.277 8.511 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.776 8.045 -1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.332 7.296 -0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.158 10.059 -0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.307 9.853 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.763 8.578 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.056 10.276 0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.831 8.789 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.148 9.728 -1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.735 8.087 -1.219 1.00 0.00 H new ATOM 465 N VAL A 33 3.550 5.569 2.341 1.00 0.00 N ATOM 466 CA VAL A 33 4.306 5.326 3.564 1.00 0.00 C ATOM 467 C VAL A 33 5.804 5.272 3.282 1.00 0.00 C ATOM 468 O VAL A 33 6.618 5.668 4.116 1.00 0.00 O ATOM 469 CB VAL A 33 3.875 4.011 4.239 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.359 3.938 4.346 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.422 2.815 3.475 1.00 0.00 C ATOM 0 H VAL A 33 2.739 4.963 2.220 1.00 0.00 H new ATOM 0 HA VAL A 33 4.095 6.157 4.237 1.00 0.00 H new ATOM 0 HB VAL A 33 4.288 3.988 5.247 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.073 3.002 4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.995 4.776 4.940 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.921 3.983 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.107 1.894 3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.040 2.830 2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.511 2.862 3.456 1.00 0.00 H new ATOM 481 N HIS A 34 6.161 4.781 2.099 1.00 0.00 N ATOM 482 CA HIS A 34 7.561 4.676 1.706 1.00 0.00 C ATOM 483 C HIS A 34 8.080 6.012 1.184 1.00 0.00 C ATOM 484 O HIS A 34 8.886 6.676 1.838 1.00 0.00 O ATOM 485 CB HIS A 34 7.733 3.596 0.637 1.00 0.00 C ATOM 486 CG HIS A 34 7.006 2.324 0.948 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.463 1.402 1.867 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.848 1.824 0.459 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.617 0.389 1.927 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.628 0.620 1.082 1.00 0.00 N ATOM 0 H HIS A 34 5.500 4.450 1.396 1.00 0.00 H new ATOM 0 HA HIS A 34 8.140 4.400 2.587 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.379 3.983 -0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.795 3.379 0.519 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.214 2.286 -0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.717 -0.481 2.560 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.831 0.005 0.919 1.00 0.00 H new