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 149:sc= 0.962 USER MOD Set 1.2: A 14 THR OG1 : rot -170:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot -149:sc= 0.344 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.254 K(o=1.6,f=-4.1) USER MOD Set 1.5: A 34 HIS : no HE2:sc= 0.0144 K(o=1.6,f=-4.7) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -170:sc= 1.66 (180deg=0.42) USER MOD Set 2.2: A 20 SER OG : rot 180:sc= 0.767 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 170:sc= -0.197 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.812 K(o=0.81,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.667 -5.144 -6.750 1.00 0.00 N ATOM 88 CA LEU A 9 -3.599 -4.790 -5.808 1.00 0.00 C ATOM 89 C LEU A 9 -2.861 -3.521 -6.271 1.00 0.00 C ATOM 90 O LEU A 9 -2.510 -3.385 -7.446 1.00 0.00 O ATOM 91 CB LEU A 9 -2.613 -5.968 -5.641 1.00 0.00 C ATOM 92 CG LEU A 9 -3.034 -7.131 -4.718 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.223 -6.677 -3.270 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.309 -7.847 -5.162 1.00 0.00 C ATOM 0 HA LEU A 9 -4.052 -4.582 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.413 -6.380 -6.630 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.671 -5.567 -5.266 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.205 -7.835 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.519 -7.529 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.287 -6.266 -2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.998 -5.912 -3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.538 -8.651 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.136 -7.138 -5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.164 -8.264 -6.159 1.00 0.00 H new ATOM 106 N LEU A 10 -2.595 -2.612 -5.331 1.00 0.00 N ATOM 107 CA LEU A 10 -1.888 -1.343 -5.535 1.00 0.00 C ATOM 108 C LEU A 10 -0.541 -1.380 -4.792 1.00 0.00 C ATOM 109 O LEU A 10 -0.511 -1.732 -3.612 1.00 0.00 O ATOM 110 CB LEU A 10 -2.776 -0.185 -5.033 1.00 0.00 C ATOM 111 CG LEU A 10 -4.208 -0.129 -5.605 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.979 1.000 -4.923 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.221 0.122 -7.113 1.00 0.00 C ATOM 0 H LEU A 10 -2.879 -2.746 -4.361 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.684 -1.188 -6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.843 -0.250 -3.947 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.277 0.756 -5.266 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.671 -1.097 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.992 1.043 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.022 0.815 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.475 1.948 -5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.251 0.153 -7.468 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.735 1.074 -7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.686 -0.681 -7.620 1.00 0.00 H new ATOM 125 N LYS A 11 0.564 -1.036 -5.470 1.00 0.00 N ATOM 126 CA LYS A 11 1.945 -1.128 -4.946 1.00 0.00 C ATOM 127 C LYS A 11 2.460 0.186 -4.345 1.00 0.00 C ATOM 128 O LYS A 11 2.179 1.272 -4.858 1.00 0.00 O ATOM 129 CB LYS A 11 2.905 -1.603 -6.059 1.00 0.00 C ATOM 130 CG LYS A 11 2.854 -3.114 -6.346 1.00 0.00 C ATOM 131 CD LYS A 11 3.629 -3.936 -5.303 1.00 0.00 C ATOM 132 CE LYS A 11 3.509 -5.437 -5.599 1.00 0.00 C ATOM 133 NZ LYS A 11 3.722 -6.257 -4.379 1.00 0.00 N ATOM 0 H LYS A 11 0.526 -0.676 -6.424 1.00 0.00 H new ATOM 0 HA LYS A 11 1.916 -1.855 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.671 -1.064 -6.977 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.924 -1.333 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.815 -3.443 -6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.267 -3.307 -7.336 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.679 -3.642 -5.307 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.243 -3.725 -4.306 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.523 -5.649 -6.012 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.239 -5.718 -6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.802 -7.259 -4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.596 -5.953 -3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.917 -6.133 -3.733 1.00 0.00 H new ATOM 147 N CYS A 12 3.286 0.067 -3.303 1.00 0.00 N ATOM 148 CA CYS A 12 4.067 1.152 -2.712 1.00 0.00 C ATOM 149 C CYS A 12 5.138 1.682 -3.705 1.00 0.00 C ATOM 150 O CYS A 12 5.836 0.867 -4.325 1.00 0.00 O ATOM 151 CB CYS A 12 4.678 0.611 -1.413 1.00 0.00 C ATOM 152 SG CYS A 12 5.553 1.939 -0.540 1.00 0.00 S ATOM 0 H CYS A 12 3.434 -0.825 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 12 3.436 2.012 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.894 0.200 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.367 -0.204 -1.637 1.00 0.00 H new ATOM 0 HG CYS A 12 5.490 1.731 0.742 1.00 0.00 H new ATOM 157 N PRO A 13 5.302 3.012 -3.879 1.00 0.00 N ATOM 158 CA PRO A 13 6.304 3.592 -4.783 1.00 0.00 C ATOM 159 C PRO A 13 7.763 3.377 -4.347 1.00 0.00 C ATOM 160 O PRO A 13 8.669 3.451 -5.182 1.00 0.00 O ATOM 161 CB PRO A 13 5.999 5.096 -4.832 1.00 0.00 C ATOM 162 CG PRO A 13 4.543 5.200 -4.392 1.00 0.00 C ATOM 163 CD PRO A 13 4.419 4.059 -3.390 1.00 0.00 C ATOM 0 HA PRO A 13 6.228 3.096 -5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.656 5.657 -4.168 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.141 5.498 -5.835 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.325 6.166 -3.936 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.856 5.081 -5.230 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.710 4.382 -2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.390 3.705 -3.324 1.00 0.00 H new ATOM 171 N THR A 14 8.012 3.153 -3.053 1.00 0.00 N ATOM 172 CA THR A 14 9.366 3.118 -2.469 1.00 0.00 C ATOM 173 C THR A 14 10.159 1.883 -2.914 1.00 0.00 C ATOM 174 O THR A 14 9.674 0.752 -2.852 1.00 0.00 O ATOM 175 CB THR A 14 9.302 3.207 -0.935 1.00 0.00 C ATOM 176 OG1 THR A 14 8.604 4.377 -0.560 1.00 0.00 O ATOM 177 CG2 THR A 14 10.679 3.294 -0.273 1.00 0.00 C ATOM 0 H THR A 14 7.273 2.988 -2.369 1.00 0.00 H new ATOM 0 HA THR A 14 9.900 3.991 -2.845 1.00 0.00 H new ATOM 0 HB THR A 14 8.808 2.294 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.698 4.519 0.405 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.559 3.354 0.809 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.261 2.407 -0.525 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.199 4.183 -0.631 1.00 0.00 H new ATOM 185 N ASP A 15 11.411 2.085 -3.340 1.00 0.00 N ATOM 186 CA ASP A 15 12.308 1.006 -3.771 1.00 0.00 C ATOM 187 C ASP A 15 12.675 0.059 -2.610 1.00 0.00 C ATOM 188 O ASP A 15 13.025 0.503 -1.513 1.00 0.00 O ATOM 189 CB ASP A 15 13.561 1.610 -4.423 1.00 0.00 C ATOM 190 CG ASP A 15 14.525 0.524 -4.935 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.095 -0.330 -5.746 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.711 0.523 -4.528 1.00 0.00 O ATOM 0 H ASP A 15 11.834 3.011 -3.396 1.00 0.00 H new ATOM 0 HA ASP A 15 11.784 0.397 -4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.264 2.252 -5.253 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.077 2.242 -3.700 1.00 0.00 H new ATOM 197 N GLY A 16 12.586 -1.254 -2.846 1.00 0.00 N ATOM 198 CA GLY A 16 12.858 -2.299 -1.849 1.00 0.00 C ATOM 199 C GLY A 16 11.768 -2.504 -0.780 1.00 0.00 C ATOM 200 O GLY A 16 11.923 -3.381 0.074 1.00 0.00 O ATOM 0 H GLY A 16 12.317 -1.630 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.010 -3.243 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.794 -2.059 -1.345 1.00 0.00 H new ATOM 204 N CYS A 17 10.672 -1.732 -0.816 1.00 0.00 N ATOM 205 CA CYS A 17 9.526 -1.869 0.088 1.00 0.00 C ATOM 206 C CYS A 17 8.592 -3.023 -0.321 1.00 0.00 C ATOM 207 O CYS A 17 8.221 -3.889 0.473 1.00 0.00 O ATOM 208 CB CYS A 17 8.822 -0.505 0.145 1.00 0.00 C ATOM 209 SG CYS A 17 7.463 -0.553 1.338 1.00 0.00 S ATOM 0 H CYS A 17 10.557 -0.977 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 17 9.861 -2.144 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.536 0.269 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.440 -0.243 -0.842 1.00 0.00 H new ATOM 0 HG CYS A 17 6.521 0.257 0.956 1.00 0.00 H new ATOM 214 N ASP A 18 8.267 -3.015 -1.609 1.00 0.00 N ATOM 215 CA ASP A 18 7.409 -3.942 -2.370 1.00 0.00 C ATOM 216 C ASP A 18 5.994 -4.234 -1.804 1.00 0.00 C ATOM 217 O ASP A 18 5.275 -5.075 -2.352 1.00 0.00 O ATOM 218 CB ASP A 18 8.191 -5.198 -2.802 1.00 0.00 C ATOM 219 CG ASP A 18 8.521 -6.187 -1.666 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.608 -6.893 -1.175 1.00 0.00 O ATOM 221 OD2 ASP A 18 9.720 -6.325 -1.318 1.00 0.00 O ATOM 0 H ASP A 18 8.633 -2.284 -2.219 1.00 0.00 H new ATOM 0 HA ASP A 18 7.144 -3.383 -3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.613 -5.723 -3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.123 -4.883 -3.271 1.00 0.00 H new ATOM 226 N TYR A 19 5.555 -3.503 -0.773 1.00 0.00 N ATOM 227 CA TYR A 19 4.225 -3.608 -0.156 1.00 0.00 C ATOM 228 C TYR A 19 3.087 -3.395 -1.166 1.00 0.00 C ATOM 229 O TYR A 19 3.164 -2.518 -2.030 1.00 0.00 O ATOM 230 CB TYR A 19 4.123 -2.572 0.975 1.00 0.00 C ATOM 231 CG TYR A 19 2.747 -2.429 1.608 1.00 0.00 C ATOM 232 CD1 TYR A 19 2.366 -3.286 2.659 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.849 -1.436 1.159 1.00 0.00 C ATOM 234 CE1 TYR A 19 1.107 -3.140 3.273 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.594 -1.283 1.774 1.00 0.00 C ATOM 236 CZ TYR A 19 0.222 -2.129 2.841 1.00 0.00 C ATOM 237 OH TYR A 19 -0.977 -1.970 3.468 1.00 0.00 O ATOM 0 H TYR A 19 6.138 -2.794 -0.327 1.00 0.00 H new ATOM 0 HA TYR A 19 4.113 -4.619 0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.837 -2.839 1.754 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.427 -1.601 0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.042 -4.058 2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.128 -0.791 0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.818 -3.803 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.086 -0.518 1.430 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.468 -1.231 3.052 1.00 0.00 H new ATOM 247 N SER A 20 2.001 -4.159 -1.014 1.00 0.00 N ATOM 248 CA SER A 20 0.744 -3.949 -1.746 1.00 0.00 C ATOM 249 C SER A 20 -0.512 -4.248 -0.927 1.00 0.00 C ATOM 250 O SER A 20 -0.504 -5.055 0.007 1.00 0.00 O ATOM 251 CB SER A 20 0.694 -4.732 -3.066 1.00 0.00 C ATOM 252 OG SER A 20 1.233 -6.042 -2.953 1.00 0.00 O ATOM 0 H SER A 20 1.968 -4.951 -0.372 1.00 0.00 H new ATOM 0 HA SER A 20 0.742 -2.881 -1.965 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.340 -4.798 -3.404 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.245 -4.183 -3.830 1.00 0.00 H new ATOM 0 HG SER A 20 1.175 -6.496 -3.820 1.00 0.00 H new ATOM 258 N THR A 21 -1.609 -3.598 -1.315 1.00 0.00 N ATOM 259 CA THR A 21 -2.946 -3.709 -0.709 1.00 0.00 C ATOM 260 C THR A 21 -4.034 -3.422 -1.758 1.00 0.00 C ATOM 261 O THR A 21 -3.775 -2.653 -2.690 1.00 0.00 O ATOM 262 CB THR A 21 -3.053 -2.751 0.493 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.353 -2.758 1.037 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.733 -1.293 0.166 1.00 0.00 C ATOM 0 H THR A 21 -1.594 -2.946 -2.099 1.00 0.00 H new ATOM 0 HA THR A 21 -3.097 -4.726 -0.348 1.00 0.00 H new ATOM 0 HB THR A 21 -2.310 -3.129 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.354 -2.272 1.888 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.832 -0.688 1.067 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.712 -1.220 -0.210 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.426 -0.930 -0.593 1.00 0.00 H new ATOM 272 N PRO A 22 -5.240 -4.021 -1.675 1.00 0.00 N ATOM 273 CA PRO A 22 -6.313 -3.784 -2.644 1.00 0.00 C ATOM 274 C PRO A 22 -7.043 -2.436 -2.464 1.00 0.00 C ATOM 275 O PRO A 22 -7.926 -2.114 -3.261 1.00 0.00 O ATOM 276 CB PRO A 22 -7.255 -4.982 -2.490 1.00 0.00 C ATOM 277 CG PRO A 22 -7.112 -5.340 -1.012 1.00 0.00 C ATOM 278 CD PRO A 22 -5.631 -5.082 -0.750 1.00 0.00 C ATOM 0 HA PRO A 22 -5.905 -3.703 -3.652 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.283 -4.723 -2.746 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.964 -5.810 -3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.749 -4.720 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.383 -6.378 -0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.464 -4.780 0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.042 -5.983 -0.918 1.00 0.00 H new ATOM 286 N ASP A 23 -6.710 -1.647 -1.434 1.00 0.00 N ATOM 287 CA ASP A 23 -7.394 -0.390 -1.092 1.00 0.00 C ATOM 288 C ASP A 23 -6.480 0.847 -1.222 1.00 0.00 C ATOM 289 O ASP A 23 -5.380 0.892 -0.662 1.00 0.00 O ATOM 290 CB ASP A 23 -7.941 -0.499 0.334 1.00 0.00 C ATOM 291 CG ASP A 23 -8.915 0.638 0.645 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.424 1.744 0.957 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.148 0.432 0.555 1.00 0.00 O ATOM 0 H ASP A 23 -5.941 -1.868 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.206 -0.246 -1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.445 -1.457 0.460 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.115 -0.478 1.045 1.00 0.00 H new ATOM 298 N LYS A 24 -6.954 1.892 -1.913 1.00 0.00 N ATOM 299 CA LYS A 24 -6.186 3.131 -2.151 1.00 0.00 C ATOM 300 C LYS A 24 -5.955 3.984 -0.898 1.00 0.00 C ATOM 301 O LYS A 24 -4.988 4.745 -0.854 1.00 0.00 O ATOM 302 CB LYS A 24 -6.836 3.943 -3.289 1.00 0.00 C ATOM 303 CG LYS A 24 -8.211 4.539 -2.938 1.00 0.00 C ATOM 304 CD LYS A 24 -8.794 5.285 -4.145 1.00 0.00 C ATOM 305 CE LYS A 24 -10.157 5.891 -3.793 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.754 6.619 -4.942 1.00 0.00 N ATOM 0 H LYS A 24 -7.886 1.906 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.186 2.822 -2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.164 4.753 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.944 3.300 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.891 3.745 -2.630 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.114 5.221 -2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.109 6.073 -4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.900 4.601 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.835 5.099 -3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.044 6.573 -2.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.675 7.014 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.120 7.391 -5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.886 5.963 -5.738 1.00 0.00 H new ATOM 320 N TYR A 25 -6.793 3.866 0.132 1.00 0.00 N ATOM 321 CA TYR A 25 -6.628 4.564 1.411 1.00 0.00 C ATOM 322 C TYR A 25 -5.736 3.768 2.375 1.00 0.00 C ATOM 323 O TYR A 25 -4.924 4.371 3.080 1.00 0.00 O ATOM 324 CB TYR A 25 -7.994 4.889 2.028 1.00 0.00 C ATOM 325 CG TYR A 25 -8.901 5.711 1.127 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.705 7.102 1.011 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.933 5.084 0.401 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.548 7.870 0.184 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.783 5.850 -0.420 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.594 7.245 -0.531 1.00 0.00 C ATOM 331 OH TYR A 25 -11.411 7.974 -1.340 1.00 0.00 O ATOM 0 H TYR A 25 -7.622 3.272 0.102 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.118 5.508 1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.498 3.956 2.280 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.840 5.430 2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.906 7.581 1.558 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.072 4.016 0.474 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.395 8.936 0.097 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.581 5.369 -0.966 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.074 7.383 -1.754 1.00 0.00 H new ATOM 341 N LYS A 26 -5.786 2.425 2.346 1.00 0.00 N ATOM 342 CA LYS A 26 -4.814 1.574 3.068 1.00 0.00 C ATOM 343 C LYS A 26 -3.388 1.776 2.543 1.00 0.00 C ATOM 344 O LYS A 26 -2.445 1.797 3.333 1.00 0.00 O ATOM 345 CB LYS A 26 -5.199 0.087 2.992 1.00 0.00 C ATOM 346 CG LYS A 26 -6.556 -0.233 3.646 1.00 0.00 C ATOM 347 CD LYS A 26 -6.837 -1.745 3.634 1.00 0.00 C ATOM 348 CE LYS A 26 -8.247 -2.086 4.139 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.415 -1.817 5.593 1.00 0.00 N ATOM 0 H LYS A 26 -6.491 1.900 1.829 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.841 1.883 4.113 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.228 -0.219 1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.423 -0.506 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.563 0.133 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.351 0.291 3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.716 -2.126 2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.099 -2.253 4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.980 -1.505 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.455 -3.138 3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.383 -2.064 5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.736 -2.390 6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.244 -0.809 5.782 1.00 0.00 H new ATOM 363 N LEU A 27 -3.219 1.992 1.233 1.00 0.00 N ATOM 364 CA LEU A 27 -1.920 2.336 0.643 1.00 0.00 C ATOM 365 C LEU A 27 -1.440 3.723 1.097 1.00 0.00 C ATOM 366 O LEU A 27 -0.298 3.853 1.518 1.00 0.00 O ATOM 367 CB LEU A 27 -2.006 2.238 -0.888 1.00 0.00 C ATOM 368 CG LEU A 27 -0.670 2.523 -1.604 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.448 1.572 -1.168 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.850 2.368 -3.111 1.00 0.00 C ATOM 0 H LEU A 27 -3.977 1.933 0.553 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.177 1.621 0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.348 1.240 -1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.757 2.942 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.385 3.540 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.365 1.818 -1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.615 1.675 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.161 0.545 -1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.096 2.570 -3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.170 1.351 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.605 3.072 -3.462 1.00 0.00 H new ATOM 382 N GLN A 28 -2.303 4.744 1.093 1.00 0.00 N ATOM 383 CA GLN A 28 -1.970 6.089 1.601 1.00 0.00 C ATOM 384 C GLN A 28 -1.553 6.074 3.077 1.00 0.00 C ATOM 385 O GLN A 28 -0.561 6.692 3.461 1.00 0.00 O ATOM 386 CB GLN A 28 -3.176 7.015 1.403 1.00 0.00 C ATOM 387 CG GLN A 28 -3.226 7.486 -0.049 1.00 0.00 C ATOM 388 CD GLN A 28 -4.501 8.267 -0.356 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.582 9.480 -0.206 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.547 7.593 -0.782 1.00 0.00 N ATOM 0 H GLN A 28 -3.256 4.666 0.738 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.114 6.456 1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.097 6.490 1.658 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.103 7.872 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.359 8.113 -0.256 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.161 6.623 -0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.486 6.583 -0.909 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.420 8.081 -0.986 1.00 0.00 H new ATOM 399 N ALA A 29 -2.270 5.300 3.889 1.00 0.00 N ATOM 400 CA ALA A 29 -1.919 5.029 5.285 1.00 0.00 C ATOM 401 C ALA A 29 -0.557 4.309 5.440 1.00 0.00 C ATOM 402 O ALA A 29 0.143 4.536 6.430 1.00 0.00 O ATOM 403 CB ALA A 29 -3.060 4.234 5.929 1.00 0.00 C ATOM 0 H ALA A 29 -3.127 4.834 3.592 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.794 5.981 5.801 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.815 4.024 6.970 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.980 4.817 5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.198 3.296 5.392 1.00 0.00 H new ATOM 409 N HIS A 30 -0.136 3.505 4.455 1.00 0.00 N ATOM 410 CA HIS A 30 1.214 2.933 4.393 1.00 0.00 C ATOM 411 C HIS A 30 2.272 3.945 3.912 1.00 0.00 C ATOM 412 O HIS A 30 3.388 3.922 4.424 1.00 0.00 O ATOM 413 CB HIS A 30 1.201 1.662 3.528 1.00 0.00 C ATOM 414 CG HIS A 30 2.581 1.110 3.282 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.278 0.250 4.097 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.412 1.455 2.253 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.503 0.080 3.579 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.652 0.815 2.450 1.00 0.00 N ATOM 0 H HIS A 30 -0.729 3.231 3.672 1.00 0.00 H new ATOM 0 HA HIS A 30 1.509 2.665 5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.592 0.901 4.017 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.727 1.884 2.572 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.924 -0.184 4.949 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.161 2.107 1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.266 -0.555 4.003 1.00 0.00 H new ATOM 426 N LEU A 31 1.965 4.874 2.995 1.00 0.00 N ATOM 427 CA LEU A 31 2.931 5.907 2.560 1.00 0.00 C ATOM 428 C LEU A 31 3.461 6.743 3.742 1.00 0.00 C ATOM 429 O LEU A 31 4.641 7.098 3.771 1.00 0.00 O ATOM 430 CB LEU A 31 2.324 6.846 1.499 1.00 0.00 C ATOM 431 CG LEU A 31 1.838 6.205 0.188 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.365 7.294 -0.776 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.910 5.376 -0.514 1.00 0.00 C ATOM 0 H LEU A 31 1.056 4.935 2.537 1.00 0.00 H new ATOM 0 HA LEU A 31 3.768 5.367 2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.481 7.368 1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.070 7.601 1.250 1.00 0.00 H new ATOM 0 HG LEU A 31 1.024 5.533 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.022 6.835 -1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.546 7.851 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.190 7.973 -0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.500 4.953 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.761 6.012 -0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.235 4.570 0.144 1.00 0.00 H new ATOM 445 N LYS A 32 2.622 6.975 4.764 1.00 0.00 N ATOM 446 CA LYS A 32 2.998 7.647 6.022 1.00 0.00 C ATOM 447 C LYS A 32 4.105 6.925 6.806 1.00 0.00 C ATOM 448 O LYS A 32 4.835 7.568 7.560 1.00 0.00 O ATOM 449 CB LYS A 32 1.755 7.838 6.908 1.00 0.00 C ATOM 450 CG LYS A 32 0.718 8.780 6.274 1.00 0.00 C ATOM 451 CD LYS A 32 -0.493 8.970 7.196 1.00 0.00 C ATOM 452 CE LYS A 32 -1.513 9.905 6.537 1.00 0.00 C ATOM 453 NZ LYS A 32 -2.689 10.143 7.417 1.00 0.00 N ATOM 0 H LYS A 32 1.641 6.695 4.740 1.00 0.00 H new ATOM 0 HA LYS A 32 3.412 8.615 5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.294 6.868 7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.060 8.237 7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.178 9.747 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.390 8.374 5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.955 8.005 7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.171 9.385 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.036 10.856 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.846 9.473 5.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.358 10.780 6.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.159 9.238 7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.374 10.578 8.308 1.00 0.00 H new ATOM 467 N VAL A 33 4.295 5.615 6.602 1.00 0.00 N ATOM 468 CA VAL A 33 5.374 4.828 7.232 1.00 0.00 C ATOM 469 C VAL A 33 6.767 5.243 6.732 1.00 0.00 C ATOM 470 O VAL A 33 7.757 5.063 7.444 1.00 0.00 O ATOM 471 CB VAL A 33 5.113 3.310 7.054 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.888 2.638 5.910 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.425 2.540 8.337 1.00 0.00 C ATOM 0 H VAL A 33 3.698 5.061 5.988 1.00 0.00 H new ATOM 0 HA VAL A 33 5.365 5.045 8.300 1.00 0.00 H new ATOM 0 HB VAL A 33 4.054 3.264 6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.634 1.579 5.872 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.622 3.109 4.964 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.959 2.748 6.082 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.232 1.479 8.180 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.473 2.683 8.602 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.793 2.908 9.145 1.00 0.00 H new ATOM 483 N HIS A 34 6.845 5.832 5.532 1.00 0.00 N ATOM 484 CA HIS A 34 8.085 6.315 4.915 1.00 0.00 C ATOM 485 C HIS A 34 8.393 7.791 5.235 1.00 0.00 C ATOM 486 O HIS A 34 9.554 8.202 5.148 1.00 0.00 O ATOM 487 CB HIS A 34 8.015 6.063 3.400 1.00 0.00 C ATOM 488 CG HIS A 34 7.894 4.599 3.043 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.837 3.632 3.298 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.839 3.983 2.425 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.372 2.458 2.854 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.147 2.610 2.295 1.00 0.00 N ATOM 0 H HIS A 34 6.024 5.990 4.948 1.00 0.00 H new ATOM 0 HA HIS A 34 8.916 5.756 5.345 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.162 6.602 2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.909 6.472 2.929 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.739 3.784 3.749 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.930 4.463 2.094 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.900 1.519 2.931 1.00 0.00 H new