USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 90:sc= 0.789 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -0.574 USER MOD Set 1.3: A 22 TYR OH : rot 168:sc= -2.79! USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.14! C(o=-10!,f=-17!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.76! K(o=-10!,f=-15) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -1.26 (180deg=-1.71) USER MOD Single : A 32 GLN : amide:sc= -0.0313 X(o=-0.031,f=-0.076) USER MOD Single : A 36 THR OG1 : rot 13:sc= 0.213 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.138 -5.820 -7.382 1.00 0.00 N ATOM 122 CA PRO A 12 -9.348 -5.322 -8.744 1.00 0.00 C ATOM 123 C PRO A 12 -8.212 -4.420 -9.214 1.00 0.00 C ATOM 124 O PRO A 12 -7.654 -4.619 -10.294 1.00 0.00 O ATOM 125 CB PRO A 12 -10.651 -4.527 -8.635 1.00 0.00 C ATOM 126 CG PRO A 12 -10.725 -4.115 -7.205 1.00 0.00 C ATOM 127 CD PRO A 12 -10.082 -5.225 -6.421 1.00 0.00 C ATOM 0 HA PRO A 12 -9.387 -6.133 -9.472 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.643 -3.661 -9.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.511 -5.135 -8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.205 -3.171 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.759 -3.966 -6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.570 -4.847 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.817 -5.952 -6.077 1.00 0.00 H new ATOM 135 N TYR A 13 -7.873 -3.430 -8.396 1.00 0.00 N ATOM 136 CA TYR A 13 -6.804 -2.496 -8.729 1.00 0.00 C ATOM 137 C TYR A 13 -5.490 -2.918 -8.080 1.00 0.00 C ATOM 138 O TYR A 13 -5.463 -3.352 -6.928 1.00 0.00 O ATOM 139 CB TYR A 13 -7.176 -1.081 -8.281 1.00 0.00 C ATOM 140 CG TYR A 13 -8.604 -0.701 -8.600 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.970 -0.313 -9.883 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.587 -0.728 -7.618 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.274 0.037 -10.179 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.893 -0.382 -7.905 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.231 0.000 -9.187 1.00 0.00 C ATOM 146 OH TYR A 13 -12.531 0.347 -9.477 1.00 0.00 O ATOM 0 H TYR A 13 -8.323 -3.253 -7.498 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.673 -2.505 -9.811 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.018 -0.996 -7.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.504 -0.369 -8.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.223 -0.284 -10.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.325 -1.025 -6.613 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.542 0.338 -11.181 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.645 -0.410 -7.131 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.079 0.266 -8.669 1.00 0.00 H new ATOM 156 N LYS A 14 -4.399 -2.787 -8.828 1.00 0.00 N ATOM 157 CA LYS A 14 -3.079 -3.153 -8.328 1.00 0.00 C ATOM 158 C LYS A 14 -2.034 -2.124 -8.748 1.00 0.00 C ATOM 159 O LYS A 14 -2.020 -1.670 -9.892 1.00 0.00 O ATOM 160 CB LYS A 14 -2.682 -4.539 -8.842 1.00 0.00 C ATOM 161 CG LYS A 14 -3.587 -5.653 -8.346 1.00 0.00 C ATOM 162 CD LYS A 14 -4.765 -5.872 -9.280 1.00 0.00 C ATOM 163 CE LYS A 14 -4.442 -6.900 -10.354 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.636 -8.293 -9.864 1.00 0.00 N ATOM 0 H LYS A 14 -4.403 -2.430 -9.783 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.124 -3.176 -7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.694 -4.530 -9.932 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.657 -4.751 -8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.014 -6.576 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.953 -5.409 -7.349 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.629 -6.204 -8.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.039 -4.927 -9.750 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.077 -6.729 -11.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.411 -6.771 -10.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.406 -8.964 -10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.012 -8.465 -9.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.626 -8.424 -9.575 1.00 0.00 H new ATOM 178 N CYS A 15 -1.159 -1.762 -7.816 1.00 0.00 N ATOM 179 CA CYS A 15 -0.109 -0.788 -8.089 1.00 0.00 C ATOM 180 C CYS A 15 0.890 -1.336 -9.104 1.00 0.00 C ATOM 181 O CYS A 15 1.042 -2.549 -9.250 1.00 0.00 O ATOM 182 CB CYS A 15 0.616 -0.412 -6.796 1.00 0.00 C ATOM 183 SG CYS A 15 1.734 1.017 -6.959 1.00 0.00 S ATOM 0 H CYS A 15 -1.156 -2.129 -6.864 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.575 0.104 -8.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.125 -0.194 -6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.190 -1.272 -6.451 1.00 0.00 H new ATOM 0 HG CYS A 15 1.080 2.111 -6.703 1.00 0.00 H new ATOM 188 N VAL A 16 1.569 -0.433 -9.805 1.00 0.00 N ATOM 189 CA VAL A 16 2.554 -0.824 -10.805 1.00 0.00 C ATOM 190 C VAL A 16 3.974 -0.644 -10.278 1.00 0.00 C ATOM 191 O VAL A 16 4.923 -1.209 -10.821 1.00 0.00 O ATOM 192 CB VAL A 16 2.392 -0.008 -12.102 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.732 1.454 -11.858 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.260 -0.589 -13.208 1.00 0.00 C ATOM 0 H VAL A 16 1.454 0.575 -9.698 1.00 0.00 H new ATOM 0 HA VAL A 16 2.382 -1.878 -11.024 1.00 0.00 H new ATOM 0 HB VAL A 16 1.351 -0.066 -12.420 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.612 2.015 -12.785 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.064 1.861 -11.098 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.764 1.535 -11.516 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.133 -0.001 -14.117 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.306 -0.563 -12.902 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.964 -1.620 -13.399 1.00 0.00 H new ATOM 204 N GLU A 17 4.110 0.145 -9.218 1.00 0.00 N ATOM 205 CA GLU A 17 5.414 0.399 -8.618 1.00 0.00 C ATOM 206 C GLU A 17 5.813 -0.737 -7.681 1.00 0.00 C ATOM 207 O GLU A 17 6.941 -1.229 -7.727 1.00 0.00 O ATOM 208 CB GLU A 17 5.399 1.725 -7.853 1.00 0.00 C ATOM 209 CG GLU A 17 5.443 2.948 -8.753 1.00 0.00 C ATOM 210 CD GLU A 17 6.852 3.306 -9.183 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.698 2.390 -9.263 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.109 4.500 -9.440 1.00 0.00 O ATOM 0 H GLU A 17 3.334 0.619 -8.757 1.00 0.00 H new ATOM 0 HA GLU A 17 6.149 0.459 -9.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.500 1.769 -7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.252 1.753 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.833 2.766 -9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.001 3.796 -8.230 1.00 0.00 H new ATOM 219 N CYS A 18 4.879 -1.149 -6.829 1.00 0.00 N ATOM 220 CA CYS A 18 5.131 -2.226 -5.880 1.00 0.00 C ATOM 221 C CYS A 18 4.348 -3.480 -6.259 1.00 0.00 C ATOM 222 O CYS A 18 4.873 -4.591 -6.208 1.00 0.00 O ATOM 223 CB CYS A 18 4.754 -1.785 -4.464 1.00 0.00 C ATOM 224 SG CYS A 18 3.134 -0.959 -4.350 1.00 0.00 S ATOM 0 H CYS A 18 3.941 -0.753 -6.777 1.00 0.00 H new ATOM 0 HA CYS A 18 6.195 -2.461 -5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.752 -2.658 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.522 -1.109 -4.089 1.00 0.00 H new ATOM 0 HG CYS A 18 2.962 -0.196 -5.388 1.00 0.00 H new ATOM 229 N GLY A 19 3.088 -3.292 -6.640 1.00 0.00 N ATOM 230 CA GLY A 19 2.254 -4.415 -7.022 1.00 0.00 C ATOM 231 C GLY A 19 1.248 -4.782 -5.949 1.00 0.00 C ATOM 232 O GLY A 19 0.821 -5.933 -5.855 1.00 0.00 O ATOM 0 H GLY A 19 2.631 -2.382 -6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.725 -4.174 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.886 -5.278 -7.233 1.00 0.00 H new ATOM 236 N LYS A 20 0.869 -3.802 -5.136 1.00 0.00 N ATOM 237 CA LYS A 20 -0.093 -4.027 -4.063 1.00 0.00 C ATOM 238 C LYS A 20 -1.522 -3.874 -4.572 1.00 0.00 C ATOM 239 O LYS A 20 -1.777 -3.134 -5.522 1.00 0.00 O ATOM 240 CB LYS A 20 0.158 -3.048 -2.913 1.00 0.00 C ATOM 241 CG LYS A 20 1.052 -3.608 -1.821 1.00 0.00 C ATOM 242 CD LYS A 20 2.452 -3.895 -2.339 1.00 0.00 C ATOM 243 CE LYS A 20 2.570 -5.317 -2.868 1.00 0.00 C ATOM 244 NZ LYS A 20 3.990 -5.744 -2.997 1.00 0.00 N ATOM 0 H LYS A 20 1.213 -2.844 -5.200 1.00 0.00 H new ATOM 0 HA LYS A 20 0.037 -5.047 -3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.611 -2.141 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.799 -2.761 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.107 -2.899 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.614 -4.525 -1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.700 -3.189 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.176 -3.742 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.045 -5.998 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.081 -5.385 -3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.028 -6.718 -3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.485 -5.109 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.451 -5.704 -2.065 1.00 0.00 H new ATOM 258 N GLY A 21 -2.452 -4.578 -3.934 1.00 0.00 N ATOM 259 CA GLY A 21 -3.844 -4.505 -4.336 1.00 0.00 C ATOM 260 C GLY A 21 -4.657 -3.586 -3.447 1.00 0.00 C ATOM 261 O GLY A 21 -4.545 -3.637 -2.222 1.00 0.00 O ATOM 0 H GLY A 21 -2.266 -5.198 -3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.903 -4.155 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.278 -5.505 -4.314 1.00 0.00 H new ATOM 265 N TYR A 22 -5.477 -2.742 -4.064 1.00 0.00 N ATOM 266 CA TYR A 22 -6.310 -1.804 -3.320 1.00 0.00 C ATOM 267 C TYR A 22 -7.788 -2.024 -3.628 1.00 0.00 C ATOM 268 O TYR A 22 -8.204 -1.994 -4.786 1.00 0.00 O ATOM 269 CB TYR A 22 -5.916 -0.364 -3.655 1.00 0.00 C ATOM 270 CG TYR A 22 -4.560 0.034 -3.117 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.395 -0.503 -3.649 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.445 0.948 -2.077 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.154 -0.143 -3.161 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.208 1.315 -1.583 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.066 0.766 -2.127 1.00 0.00 C ATOM 276 OH TYR A 22 -0.831 1.129 -1.639 1.00 0.00 O ATOM 0 H TYR A 22 -5.583 -2.688 -5.077 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.150 -1.980 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.919 -0.238 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.670 0.313 -3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.461 -1.215 -4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.337 1.379 -1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.258 -0.571 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.136 2.028 -0.775 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.927 1.909 -1.054 1.00 0.00 H new ATOM 286 N LYS A 23 -8.577 -2.245 -2.582 1.00 0.00 N ATOM 287 CA LYS A 23 -10.009 -2.468 -2.738 1.00 0.00 C ATOM 288 C LYS A 23 -10.641 -1.375 -3.593 1.00 0.00 C ATOM 289 O LYS A 23 -11.525 -1.644 -4.406 1.00 0.00 O ATOM 290 CB LYS A 23 -10.690 -2.516 -1.368 1.00 0.00 C ATOM 291 CG LYS A 23 -11.990 -3.302 -1.362 1.00 0.00 C ATOM 292 CD LYS A 23 -12.869 -2.916 -0.184 1.00 0.00 C ATOM 293 CE LYS A 23 -13.778 -1.746 -0.527 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.003 -0.503 -0.796 1.00 0.00 N ATOM 0 H LYS A 23 -8.248 -2.274 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.149 -3.425 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.004 -2.959 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.889 -1.498 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.528 -3.124 -2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.771 -4.369 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.473 -3.772 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.242 -2.654 0.668 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.378 -1.996 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.471 -1.571 0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.637 0.320 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.247 -0.406 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.584 -0.554 -1.746 1.00 0.00 H new ATOM 308 N ARG A 24 -10.180 -0.143 -3.406 1.00 0.00 N ATOM 309 CA ARG A 24 -10.700 0.991 -4.161 1.00 0.00 C ATOM 310 C ARG A 24 -9.600 1.636 -4.999 1.00 0.00 C ATOM 311 O ARG A 24 -8.449 1.720 -4.572 1.00 0.00 O ATOM 312 CB ARG A 24 -11.308 2.027 -3.213 1.00 0.00 C ATOM 313 CG ARG A 24 -11.787 3.287 -3.915 1.00 0.00 C ATOM 314 CD ARG A 24 -12.642 4.145 -2.996 1.00 0.00 C ATOM 315 NE ARG A 24 -13.992 3.609 -2.846 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.966 3.815 -3.724 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.741 4.540 -4.811 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.169 3.294 -3.517 1.00 0.00 N ATOM 0 H ARG A 24 -9.447 0.096 -2.738 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.476 0.623 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.147 1.575 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.567 2.299 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.927 3.863 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.362 3.016 -4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.168 4.211 -2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.696 5.159 -3.393 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.198 3.045 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.818 4.941 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.491 4.697 -5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.346 2.735 -2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.917 3.453 -4.192 1.00 0.00 H new ATOM 332 N ARG A 25 -9.963 2.089 -6.195 1.00 0.00 N ATOM 333 CA ARG A 25 -9.008 2.724 -7.094 1.00 0.00 C ATOM 334 C ARG A 25 -8.538 4.063 -6.530 1.00 0.00 C ATOM 335 O ARG A 25 -7.356 4.399 -6.605 1.00 0.00 O ATOM 336 CB ARG A 25 -9.634 2.932 -8.474 1.00 0.00 C ATOM 337 CG ARG A 25 -8.748 3.709 -9.434 1.00 0.00 C ATOM 338 CD ARG A 25 -7.736 2.803 -10.118 1.00 0.00 C ATOM 339 NE ARG A 25 -6.504 3.511 -10.451 1.00 0.00 N ATOM 340 CZ ARG A 25 -5.605 3.056 -11.317 1.00 0.00 C ATOM 341 NH1 ARG A 25 -5.802 1.899 -11.934 1.00 0.00 N ATOM 342 NH2 ARG A 25 -4.508 3.758 -11.568 1.00 0.00 N ATOM 0 H ARG A 25 -10.912 2.028 -6.563 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.145 2.066 -7.190 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.863 1.960 -8.910 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.581 3.460 -8.358 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.367 4.198 -10.186 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.224 4.496 -8.891 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.505 1.961 -9.466 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.174 2.391 -11.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.323 4.405 -9.994 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.645 1.357 -11.744 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.111 1.551 -12.599 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.353 4.649 -11.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.819 3.407 -12.233 1.00 0.00 H new ATOM 356 N LEU A 26 -9.472 4.822 -5.968 1.00 0.00 N ATOM 357 CA LEU A 26 -9.155 6.124 -5.392 1.00 0.00 C ATOM 358 C LEU A 26 -8.034 6.006 -4.364 1.00 0.00 C ATOM 359 O LEU A 26 -7.141 6.852 -4.305 1.00 0.00 O ATOM 360 CB LEU A 26 -10.398 6.732 -4.739 1.00 0.00 C ATOM 361 CG LEU A 26 -10.360 8.241 -4.499 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.077 8.636 -3.785 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.494 8.994 -5.815 1.00 0.00 C ATOM 0 H LEU A 26 -10.455 4.558 -5.899 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.819 6.777 -6.197 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.261 6.506 -5.366 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.560 6.236 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.203 8.509 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.068 9.714 -3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.023 8.124 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.219 8.354 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.465 10.067 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.672 8.720 -6.476 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.441 8.735 -6.288 1.00 0.00 H new ATOM 375 N ASP A 27 -8.085 4.951 -3.559 1.00 0.00 N ATOM 376 CA ASP A 27 -7.071 4.720 -2.536 1.00 0.00 C ATOM 377 C ASP A 27 -5.698 4.517 -3.168 1.00 0.00 C ATOM 378 O ASP A 27 -4.729 5.184 -2.801 1.00 0.00 O ATOM 379 CB ASP A 27 -7.441 3.503 -1.687 1.00 0.00 C ATOM 380 CG ASP A 27 -8.364 3.857 -0.538 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.446 4.421 -0.799 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.003 3.570 0.623 1.00 0.00 O ATOM 0 H ASP A 27 -8.817 4.242 -3.595 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.029 5.601 -1.895 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.922 2.756 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.532 3.049 -1.292 1.00 0.00 H new ATOM 387 N LEU A 28 -5.620 3.592 -4.118 1.00 0.00 N ATOM 388 CA LEU A 28 -4.364 3.300 -4.800 1.00 0.00 C ATOM 389 C LEU A 28 -3.847 4.531 -5.538 1.00 0.00 C ATOM 390 O LEU A 28 -2.701 4.943 -5.352 1.00 0.00 O ATOM 391 CB LEU A 28 -4.552 2.144 -5.783 1.00 0.00 C ATOM 392 CG LEU A 28 -3.435 1.946 -6.809 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.389 0.978 -6.278 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.005 1.447 -8.129 1.00 0.00 C ATOM 0 H LEU A 28 -6.411 3.031 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.628 3.014 -4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.661 1.222 -5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.488 2.299 -6.320 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.954 2.908 -6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.602 0.849 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.959 1.376 -5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.856 0.015 -6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.196 1.312 -8.847 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.512 0.495 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.716 2.176 -8.517 1.00 0.00 H new ATOM 406 N ASP A 29 -4.698 5.115 -6.374 1.00 0.00 N ATOM 407 CA ASP A 29 -4.329 6.301 -7.138 1.00 0.00 C ATOM 408 C ASP A 29 -3.560 7.290 -6.267 1.00 0.00 C ATOM 409 O ASP A 29 -2.629 7.948 -6.732 1.00 0.00 O ATOM 410 CB ASP A 29 -5.576 6.972 -7.714 1.00 0.00 C ATOM 411 CG ASP A 29 -5.238 8.096 -8.673 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.378 7.886 -9.553 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.833 9.187 -8.543 1.00 0.00 O ATOM 0 H ASP A 29 -5.649 4.786 -6.540 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.683 5.988 -7.959 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.180 6.226 -8.231 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.183 7.364 -6.898 1.00 0.00 H new ATOM 418 N PHE A 30 -3.957 7.390 -5.003 1.00 0.00 N ATOM 419 CA PHE A 30 -3.307 8.301 -4.068 1.00 0.00 C ATOM 420 C PHE A 30 -2.042 7.673 -3.488 1.00 0.00 C ATOM 421 O PHE A 30 -1.119 8.376 -3.077 1.00 0.00 O ATOM 422 CB PHE A 30 -4.268 8.677 -2.938 1.00 0.00 C ATOM 423 CG PHE A 30 -4.030 10.052 -2.383 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.872 10.339 -1.679 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.966 11.058 -2.564 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.650 11.604 -1.167 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.750 12.324 -2.054 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.591 12.597 -1.354 1.00 0.00 C ATOM 0 H PHE A 30 -4.725 6.852 -4.603 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.027 9.203 -4.612 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.292 8.615 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.174 7.948 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.134 9.565 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.874 10.850 -3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.742 11.815 -0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.487 13.099 -2.203 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.421 13.586 -0.954 1.00 0.00 H new ATOM 438 N HIS A 31 -2.009 6.345 -3.456 1.00 0.00 N ATOM 439 CA HIS A 31 -0.859 5.621 -2.926 1.00 0.00 C ATOM 440 C HIS A 31 0.374 5.848 -3.797 1.00 0.00 C ATOM 441 O HIS A 31 1.469 6.085 -3.287 1.00 0.00 O ATOM 442 CB HIS A 31 -1.167 4.126 -2.838 1.00 0.00 C ATOM 443 CG HIS A 31 0.048 3.257 -2.943 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.927 3.061 -1.899 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.528 2.528 -3.978 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.895 2.251 -2.287 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.677 1.912 -3.544 1.00 0.00 N ATOM 0 H HIS A 31 -2.765 5.748 -3.791 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.651 6.001 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.669 3.922 -1.892 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.864 3.860 -3.633 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.089 2.446 -4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.725 1.922 -1.679 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.266 1.294 -4.102 1.00 0.00 H new ATOM 455 N GLN A 32 0.186 5.773 -5.110 1.00 0.00 N ATOM 456 CA GLN A 32 1.284 5.968 -6.050 1.00 0.00 C ATOM 457 C GLN A 32 2.086 7.216 -5.698 1.00 0.00 C ATOM 458 O GLN A 32 3.237 7.363 -6.110 1.00 0.00 O ATOM 459 CB GLN A 32 0.747 6.079 -7.478 1.00 0.00 C ATOM 460 CG GLN A 32 0.250 4.759 -8.045 1.00 0.00 C ATOM 461 CD GLN A 32 -0.585 4.939 -9.298 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.282 5.781 -10.144 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.643 4.146 -9.424 1.00 0.00 N ATOM 0 H GLN A 32 -0.715 5.579 -5.547 1.00 0.00 H new ATOM 0 HA GLN A 32 1.944 5.103 -5.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.068 6.802 -7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.534 6.469 -8.124 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.104 4.120 -8.271 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.342 4.243 -7.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.857 3.462 -8.698 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.242 4.221 -10.247 1.00 0.00 H new ATOM 472 N ARG A 33 1.471 8.113 -4.934 1.00 0.00 N ATOM 473 CA ARG A 33 2.128 9.350 -4.528 1.00 0.00 C ATOM 474 C ARG A 33 3.467 9.059 -3.857 1.00 0.00 C ATOM 475 O ARG A 33 4.460 9.742 -4.107 1.00 0.00 O ATOM 476 CB ARG A 33 1.229 10.141 -3.576 1.00 0.00 C ATOM 477 CG ARG A 33 -0.109 10.529 -4.183 1.00 0.00 C ATOM 478 CD ARG A 33 -0.036 11.881 -4.876 1.00 0.00 C ATOM 479 NE ARG A 33 0.801 11.839 -6.072 1.00 0.00 N ATOM 480 CZ ARG A 33 0.398 11.336 -7.233 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.825 10.837 -7.355 1.00 0.00 N ATOM 482 NH2 ARG A 33 1.217 11.333 -8.277 1.00 0.00 N ATOM 0 H ARG A 33 0.519 8.006 -4.584 1.00 0.00 H new ATOM 0 HA ARG A 33 2.311 9.946 -5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.053 9.547 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.752 11.045 -3.263 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.419 9.768 -4.899 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.869 10.560 -3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.041 12.203 -5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.360 12.623 -4.182 1.00 0.00 H new ATOM 0 HE ARG A 33 1.747 12.217 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.459 10.839 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.132 10.451 -8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.158 11.717 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.906 10.946 -9.168 1.00 0.00 H new ATOM 496 N VAL A 34 3.486 8.041 -3.002 1.00 0.00 N ATOM 497 CA VAL A 34 4.703 7.660 -2.295 1.00 0.00 C ATOM 498 C VAL A 34 5.777 7.185 -3.267 1.00 0.00 C ATOM 499 O VAL A 34 6.967 7.207 -2.952 1.00 0.00 O ATOM 500 CB VAL A 34 4.428 6.547 -1.266 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.365 6.989 -0.272 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.012 5.263 -1.968 1.00 0.00 C ATOM 0 H VAL A 34 2.673 7.466 -2.782 1.00 0.00 H new ATOM 0 HA VAL A 34 5.058 8.548 -1.772 1.00 0.00 H new ATOM 0 HB VAL A 34 5.348 6.351 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.184 6.190 0.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.707 7.880 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.441 7.214 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.822 4.488 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.106 5.442 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.810 4.938 -2.635 1.00 0.00 H new ATOM 512 N HIS A 35 5.349 6.755 -4.449 1.00 0.00 N ATOM 513 CA HIS A 35 6.275 6.275 -5.469 1.00 0.00 C ATOM 514 C HIS A 35 6.799 7.431 -6.315 1.00 0.00 C ATOM 515 O HIS A 35 7.945 7.416 -6.766 1.00 0.00 O ATOM 516 CB HIS A 35 5.590 5.242 -6.365 1.00 0.00 C ATOM 517 CG HIS A 35 5.332 3.934 -5.682 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.333 3.166 -5.124 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.178 3.259 -5.467 1.00 0.00 C ATOM 520 CE1 HIS A 35 5.806 2.076 -4.597 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.499 2.108 -4.792 1.00 0.00 N ATOM 0 H HIS A 35 4.367 6.729 -4.725 1.00 0.00 H new ATOM 0 HA HIS A 35 7.119 5.805 -4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.643 5.651 -6.719 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.210 5.067 -7.244 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.325 3.403 -5.119 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.189 3.569 -5.770 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.350 1.292 -4.092 1.00 0.00 H new ATOM 529 N THR A 36 5.952 8.434 -6.528 1.00 0.00 N ATOM 530 CA THR A 36 6.329 9.597 -7.321 1.00 0.00 C ATOM 531 C THR A 36 7.155 10.579 -6.498 1.00 0.00 C ATOM 532 O THR A 36 8.077 11.212 -7.012 1.00 0.00 O ATOM 533 CB THR A 36 5.089 10.325 -7.874 1.00 0.00 C ATOM 534 OG1 THR A 36 4.119 10.498 -6.836 1.00 0.00 O ATOM 535 CG2 THR A 36 4.473 9.545 -9.026 1.00 0.00 C ATOM 0 H THR A 36 5.000 8.464 -6.162 1.00 0.00 H new ATOM 0 HA THR A 36 6.929 9.231 -8.154 1.00 0.00 H new ATOM 0 HB THR A 36 5.403 11.301 -8.243 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.531 10.306 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.599 10.078 -9.400 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.205 9.440 -9.827 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.173 8.557 -8.677 1.00 0.00 H new