USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot 173:sc= 0.926 USER MOD Set 1.2: A 19 CYS SG : rot 86:sc= -0.0921 USER MOD Set 1.3: A 23 TYR OH : rot 150:sc= -1.79 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.72 K(o=-9.9,f=-12) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -7.25! C(o=-9.9!,f=-14!) USER MOD Single : A 17 THR OG1 : rot -25:sc= 0.249 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0105 (180deg=-0.21) USER MOD Single : A 24 SER OG : rot 180:sc= 0.031 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 88:sc= 0.433 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.418 X(o=-0.42,f=-0.43) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 158:sc= -0.0797 (180deg=-0.398) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.356 13.204 0.574 1.00 0.00 N ATOM 143 CA PRO A 14 0.942 11.861 0.545 1.00 0.00 C ATOM 144 C PRO A 14 0.737 11.112 1.857 1.00 0.00 C ATOM 145 O PRO A 14 1.542 11.230 2.781 1.00 0.00 O ATOM 146 CB PRO A 14 2.431 12.129 0.309 1.00 0.00 C ATOM 147 CG PRO A 14 2.657 13.503 0.838 1.00 0.00 C ATOM 148 CD PRO A 14 1.383 14.260 0.584 1.00 0.00 C ATOM 0 HA PRO A 14 0.482 11.231 -0.217 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.052 11.398 0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.682 12.066 -0.750 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.890 13.478 1.902 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.500 13.980 0.338 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.192 14.999 1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.417 14.797 -0.364 1.00 0.00 H new ATOM 156 N GLU A 15 -0.343 10.341 1.931 1.00 0.00 N ATOM 157 CA GLU A 15 -0.652 9.573 3.131 1.00 0.00 C ATOM 158 C GLU A 15 -1.370 8.273 2.776 1.00 0.00 C ATOM 159 O GLU A 15 -1.892 8.121 1.671 1.00 0.00 O ATOM 160 CB GLU A 15 -1.516 10.400 4.085 1.00 0.00 C ATOM 161 CG GLU A 15 -2.968 10.511 3.651 1.00 0.00 C ATOM 162 CD GLU A 15 -3.615 11.805 4.105 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.203 12.337 5.157 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.534 12.285 3.410 1.00 0.00 O ATOM 0 H GLU A 15 -1.018 10.232 1.174 1.00 0.00 H new ATOM 0 HA GLU A 15 0.288 9.326 3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.476 9.953 5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.093 11.401 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.025 10.442 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.529 9.668 4.054 1.00 0.00 H new ATOM 171 N CYS A 16 -1.390 7.339 3.720 1.00 0.00 N ATOM 172 CA CYS A 16 -2.042 6.052 3.509 1.00 0.00 C ATOM 173 C CYS A 16 -3.176 5.845 4.509 1.00 0.00 C ATOM 174 O CYS A 16 -2.998 5.197 5.541 1.00 0.00 O ATOM 175 CB CYS A 16 -1.025 4.915 3.632 1.00 0.00 C ATOM 176 SG CYS A 16 -1.415 3.455 2.615 1.00 0.00 S ATOM 0 H CYS A 16 -0.962 7.449 4.639 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.463 6.047 2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.041 5.290 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.961 4.610 4.677 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.425 2.614 2.666 1.00 0.00 H new ATOM 181 N THR A 17 -4.342 6.400 4.196 1.00 0.00 N ATOM 182 CA THR A 17 -5.505 6.278 5.066 1.00 0.00 C ATOM 183 C THR A 17 -5.797 4.818 5.392 1.00 0.00 C ATOM 184 O THR A 17 -6.544 4.516 6.324 1.00 0.00 O ATOM 185 CB THR A 17 -6.755 6.910 4.426 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.878 6.772 5.303 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.067 6.255 3.088 1.00 0.00 C ATOM 0 H THR A 17 -4.506 6.939 3.346 1.00 0.00 H new ATOM 0 HA THR A 17 -5.268 6.812 5.986 1.00 0.00 H new ATOM 0 HB THR A 17 -6.554 7.968 4.258 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.741 6.000 5.891 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.954 6.717 2.654 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.222 6.387 2.412 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.249 5.191 3.238 1.00 0.00 H new ATOM 195 N LEU A 18 -5.205 3.914 4.618 1.00 0.00 N ATOM 196 CA LEU A 18 -5.402 2.484 4.825 1.00 0.00 C ATOM 197 C LEU A 18 -4.494 1.964 5.935 1.00 0.00 C ATOM 198 O LEU A 18 -4.938 1.240 6.827 1.00 0.00 O ATOM 199 CB LEU A 18 -5.130 1.719 3.528 1.00 0.00 C ATOM 200 CG LEU A 18 -4.864 0.220 3.676 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.157 -0.525 3.966 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.199 -0.329 2.423 1.00 0.00 C ATOM 0 H LEU A 18 -4.585 4.146 3.842 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.438 2.325 5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.985 1.852 2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.270 2.173 3.035 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.187 0.071 4.517 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.948 -1.590 4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.593 -0.150 4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.858 -0.370 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.017 -1.397 2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.851 -0.168 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.251 0.184 2.259 1.00 0.00 H new ATOM 214 N CYS A 19 -3.221 2.340 5.876 1.00 0.00 N ATOM 215 CA CYS A 19 -2.250 1.915 6.877 1.00 0.00 C ATOM 216 C CYS A 19 -1.965 3.038 7.870 1.00 0.00 C ATOM 217 O CYS A 19 -1.098 2.911 8.734 1.00 0.00 O ATOM 218 CB CYS A 19 -0.950 1.473 6.201 1.00 0.00 C ATOM 219 SG CYS A 19 -1.195 0.544 4.654 1.00 0.00 S ATOM 0 H CYS A 19 -2.838 2.939 5.145 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.673 1.071 7.422 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.344 2.355 5.991 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.383 0.855 6.897 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.319 1.376 3.663 1.00 0.00 H new ATOM 224 N GLY A 20 -2.700 4.137 7.739 1.00 0.00 N ATOM 225 CA GLY A 20 -2.512 5.266 8.631 1.00 0.00 C ATOM 226 C GLY A 20 -1.075 5.750 8.658 1.00 0.00 C ATOM 227 O GLY A 20 -0.626 6.328 9.647 1.00 0.00 O ATOM 0 H GLY A 20 -3.423 4.266 7.031 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.162 6.084 8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.816 4.984 9.639 1.00 0.00 H new ATOM 231 N VAL A 21 -0.352 5.513 7.568 1.00 0.00 N ATOM 232 CA VAL A 21 1.042 5.928 7.470 1.00 0.00 C ATOM 233 C VAL A 21 1.195 7.125 6.538 1.00 0.00 C ATOM 234 O VAL A 21 1.078 6.996 5.319 1.00 0.00 O ATOM 235 CB VAL A 21 1.936 4.780 6.965 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.392 5.217 6.919 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.767 3.549 7.841 1.00 0.00 C ATOM 0 H VAL A 21 -0.709 5.036 6.740 1.00 0.00 H new ATOM 0 HA VAL A 21 1.359 6.210 8.474 1.00 0.00 H new ATOM 0 HB VAL A 21 1.628 4.521 5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.008 4.393 6.560 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.495 6.068 6.245 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.717 5.504 7.919 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.406 2.748 7.470 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.047 3.791 8.866 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.727 3.225 7.816 1.00 0.00 H new ATOM 247 N LYS A 22 1.458 8.291 7.119 1.00 0.00 N ATOM 248 CA LYS A 22 1.630 9.512 6.341 1.00 0.00 C ATOM 249 C LYS A 22 3.062 9.636 5.832 1.00 0.00 C ATOM 250 O LYS A 22 3.995 9.828 6.613 1.00 0.00 O ATOM 251 CB LYS A 22 1.271 10.735 7.189 1.00 0.00 C ATOM 252 CG LYS A 22 1.293 12.040 6.413 1.00 0.00 C ATOM 253 CD LYS A 22 2.665 12.691 6.455 1.00 0.00 C ATOM 254 CE LYS A 22 2.910 13.390 7.784 1.00 0.00 C ATOM 255 NZ LYS A 22 2.072 14.612 7.931 1.00 0.00 N ATOM 0 H LYS A 22 1.557 8.416 8.127 1.00 0.00 H new ATOM 0 HA LYS A 22 0.961 9.463 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.278 10.592 7.616 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.969 10.806 8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.010 11.853 5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.552 12.724 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.433 11.934 6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.752 13.412 5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.695 12.702 8.601 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.963 13.660 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.449 15.201 8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.088 15.153 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.094 14.337 8.152 1.00 0.00 H new ATOM 269 N TYR A 23 3.229 9.527 4.519 1.00 0.00 N ATOM 270 CA TYR A 23 4.548 9.626 3.905 1.00 0.00 C ATOM 271 C TYR A 23 5.134 11.022 4.095 1.00 0.00 C ATOM 272 O TYR A 23 4.407 11.984 4.345 1.00 0.00 O ATOM 273 CB TYR A 23 4.467 9.293 2.415 1.00 0.00 C ATOM 274 CG TYR A 23 3.370 8.310 2.073 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.225 7.126 2.785 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.480 8.565 1.037 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.224 6.225 2.476 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.475 7.671 0.722 1.00 0.00 C ATOM 279 CZ TYR A 23 1.352 6.502 1.444 1.00 0.00 C ATOM 280 OH TYR A 23 0.354 5.607 1.133 1.00 0.00 O ATOM 0 H TYR A 23 2.467 9.370 3.859 1.00 0.00 H new ATOM 0 HA TYR A 23 5.204 8.907 4.396 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.306 10.214 1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.424 8.884 2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.906 6.906 3.594 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.576 9.478 0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.125 5.309 3.039 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.790 7.886 -0.085 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.417 6.090 0.770 1.00 0.00 H new ATOM 290 N SER A 24 6.453 11.125 3.972 1.00 0.00 N ATOM 291 CA SER A 24 7.138 12.403 4.132 1.00 0.00 C ATOM 292 C SER A 24 7.325 13.092 2.784 1.00 0.00 C ATOM 293 O SER A 24 7.395 12.437 1.744 1.00 0.00 O ATOM 294 CB SER A 24 8.497 12.196 4.805 1.00 0.00 C ATOM 295 OG SER A 24 9.093 10.980 4.387 1.00 0.00 O ATOM 0 H SER A 24 7.069 10.340 3.762 1.00 0.00 H new ATOM 0 HA SER A 24 6.521 13.042 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.157 13.030 4.564 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.373 12.191 5.888 1.00 0.00 H new ATOM 0 HG SER A 24 9.961 10.872 4.830 1.00 0.00 H new ATOM 301 N ALA A 25 7.405 14.418 2.811 1.00 0.00 N ATOM 302 CA ALA A 25 7.585 15.197 1.592 1.00 0.00 C ATOM 303 C ALA A 25 8.451 14.448 0.585 1.00 0.00 C ATOM 304 O ALA A 25 8.178 14.465 -0.616 1.00 0.00 O ATOM 305 CB ALA A 25 8.201 16.550 1.917 1.00 0.00 C ATOM 0 H ALA A 25 7.348 14.975 3.663 1.00 0.00 H new ATOM 0 HA ALA A 25 6.605 15.355 1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.330 17.121 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.544 17.096 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.171 16.403 2.392 1.00 0.00 H new ATOM 311 N ARG A 26 9.495 13.792 1.081 1.00 0.00 N ATOM 312 CA ARG A 26 10.402 13.039 0.223 1.00 0.00 C ATOM 313 C ARG A 26 9.768 11.720 -0.212 1.00 0.00 C ATOM 314 O ARG A 26 9.635 11.447 -1.406 1.00 0.00 O ATOM 315 CB ARG A 26 11.720 12.768 0.951 1.00 0.00 C ATOM 316 CG ARG A 26 12.829 12.272 0.038 1.00 0.00 C ATOM 317 CD ARG A 26 14.034 11.795 0.834 1.00 0.00 C ATOM 318 NE ARG A 26 13.714 10.642 1.672 1.00 0.00 N ATOM 319 CZ ARG A 26 13.736 9.388 1.236 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.061 9.125 -0.022 1.00 0.00 N ATOM 321 NH2 ARG A 26 13.433 8.392 2.060 1.00 0.00 N ATOM 0 H ARG A 26 9.734 13.767 2.072 1.00 0.00 H new ATOM 0 HA ARG A 26 10.603 13.637 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.048 13.683 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.548 12.029 1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.455 11.457 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.131 13.072 -0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.840 11.533 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.400 12.608 1.461 1.00 0.00 H new ATOM 0 HE ARG A 26 13.460 10.809 2.645 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.295 9.887 -0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.077 8.161 -0.354 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.183 8.590 3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.450 7.429 1.724 1.00 0.00 H new ATOM 335 N LEU A 27 9.380 10.906 0.763 1.00 0.00 N ATOM 336 CA LEU A 27 8.761 9.616 0.482 1.00 0.00 C ATOM 337 C LEU A 27 7.706 9.745 -0.612 1.00 0.00 C ATOM 338 O LEU A 27 7.297 10.851 -0.966 1.00 0.00 O ATOM 339 CB LEU A 27 8.129 9.043 1.752 1.00 0.00 C ATOM 340 CG LEU A 27 7.627 7.602 1.661 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.753 6.670 1.239 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.036 7.158 2.991 1.00 0.00 C ATOM 0 H LEU A 27 9.483 11.117 1.756 1.00 0.00 H new ATOM 0 HA LEU A 27 9.538 8.936 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.862 9.101 2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.292 9.681 2.037 1.00 0.00 H new ATOM 0 HG LEU A 27 6.843 7.558 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.377 5.649 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.131 6.975 0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.559 6.718 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.684 6.130 2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.799 7.218 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.201 7.808 3.253 1.00 0.00 H new ATOM 354 N SER A 28 7.267 8.608 -1.141 1.00 0.00 N ATOM 355 CA SER A 28 6.260 8.593 -2.196 1.00 0.00 C ATOM 356 C SER A 28 5.339 7.386 -2.051 1.00 0.00 C ATOM 357 O SER A 28 5.761 6.320 -1.603 1.00 0.00 O ATOM 358 CB SER A 28 6.931 8.575 -3.571 1.00 0.00 C ATOM 359 OG SER A 28 7.757 9.712 -3.750 1.00 0.00 O ATOM 0 H SER A 28 7.593 7.684 -0.856 1.00 0.00 H new ATOM 0 HA SER A 28 5.660 9.499 -2.104 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.527 7.668 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.170 8.548 -4.350 1.00 0.00 H new ATOM 0 HG SER A 28 8.176 9.676 -4.635 1.00 0.00 H new ATOM 365 N ILE A 29 4.078 7.563 -2.433 1.00 0.00 N ATOM 366 CA ILE A 29 3.097 6.488 -2.347 1.00 0.00 C ATOM 367 C ILE A 29 3.712 5.149 -2.740 1.00 0.00 C ATOM 368 O ILE A 29 3.421 4.119 -2.132 1.00 0.00 O ATOM 369 CB ILE A 29 1.879 6.765 -3.248 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.904 5.587 -3.200 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.327 7.031 -4.677 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.073 5.541 -1.937 1.00 0.00 C ATOM 0 H ILE A 29 3.712 8.440 -2.805 1.00 0.00 H new ATOM 0 HA ILE A 29 2.768 6.443 -1.309 1.00 0.00 H new ATOM 0 HB ILE A 29 1.366 7.653 -2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.238 5.642 -4.061 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.466 4.657 -3.290 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.455 7.225 -5.302 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.987 7.898 -4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.860 6.161 -5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.595 4.680 -1.972 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.730 5.455 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.516 6.455 -1.856 1.00 0.00 H new ATOM 384 N ARG A 30 4.565 5.172 -3.759 1.00 0.00 N ATOM 385 CA ARG A 30 5.222 3.960 -4.233 1.00 0.00 C ATOM 386 C ARG A 30 6.118 3.368 -3.148 1.00 0.00 C ATOM 387 O ARG A 30 5.845 2.287 -2.625 1.00 0.00 O ATOM 388 CB ARG A 30 6.048 4.259 -5.485 1.00 0.00 C ATOM 389 CG ARG A 30 5.216 4.365 -6.753 1.00 0.00 C ATOM 390 CD ARG A 30 6.053 4.091 -7.993 1.00 0.00 C ATOM 391 NE ARG A 30 6.720 5.295 -8.480 1.00 0.00 N ATOM 392 CZ ARG A 30 6.128 6.202 -9.249 1.00 0.00 C ATOM 393 NH1 ARG A 30 4.864 6.043 -9.615 1.00 0.00 N ATOM 394 NH2 ARG A 30 6.801 7.272 -9.652 1.00 0.00 N ATOM 0 H ARG A 30 4.817 6.017 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 30 4.451 3.231 -4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.591 5.193 -5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.793 3.474 -5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.389 3.657 -6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.779 5.361 -6.821 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.799 3.330 -7.766 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.415 3.687 -8.779 1.00 0.00 H new ATOM 0 HE ARG A 30 7.693 5.448 -8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.343 5.222 -9.306 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.412 6.741 -10.206 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.773 7.398 -9.371 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.346 7.968 -10.243 1.00 0.00 H new ATOM 408 N ASP A 31 7.188 4.082 -2.817 1.00 0.00 N ATOM 409 CA ASP A 31 8.123 3.628 -1.795 1.00 0.00 C ATOM 410 C ASP A 31 7.386 2.939 -0.651 1.00 0.00 C ATOM 411 O ASP A 31 7.849 1.929 -0.119 1.00 0.00 O ATOM 412 CB ASP A 31 8.936 4.807 -1.257 1.00 0.00 C ATOM 413 CG ASP A 31 9.831 5.423 -2.314 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.957 4.917 -2.508 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.406 6.410 -2.949 1.00 0.00 O ATOM 0 H ASP A 31 7.429 4.977 -3.242 1.00 0.00 H new ATOM 0 HA ASP A 31 8.801 2.908 -2.253 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.257 5.568 -0.872 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.547 4.471 -0.419 1.00 0.00 H new ATOM 420 N HIS A 32 6.237 3.491 -0.276 1.00 0.00 N ATOM 421 CA HIS A 32 5.436 2.930 0.806 1.00 0.00 C ATOM 422 C HIS A 32 4.875 1.565 0.415 1.00 0.00 C ATOM 423 O HIS A 32 5.291 0.537 0.949 1.00 0.00 O ATOM 424 CB HIS A 32 4.293 3.879 1.168 1.00 0.00 C ATOM 425 CG HIS A 32 3.360 3.326 2.201 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.726 3.123 3.515 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.068 2.934 2.108 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.700 2.629 4.184 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.681 2.505 3.353 1.00 0.00 N ATOM 0 H HIS A 32 5.839 4.326 -0.705 1.00 0.00 H new ATOM 0 HA HIS A 32 6.082 2.803 1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.712 4.817 1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.727 4.113 0.267 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.645 3.323 3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.455 2.955 1.219 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.695 2.370 5.233 1.00 0.00 H new ATOM 437 N ILE A 33 3.930 1.565 -0.519 1.00 0.00 N ATOM 438 CA ILE A 33 3.313 0.328 -0.980 1.00 0.00 C ATOM 439 C ILE A 33 4.370 -0.705 -1.358 1.00 0.00 C ATOM 440 O ILE A 33 4.114 -1.909 -1.332 1.00 0.00 O ATOM 441 CB ILE A 33 2.396 0.574 -2.192 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.215 1.057 -3.391 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.314 1.585 -1.841 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.380 1.334 -4.621 1.00 0.00 C ATOM 0 H ILE A 33 3.575 2.408 -0.971 1.00 0.00 H new ATOM 0 HA ILE A 33 2.714 -0.053 -0.153 1.00 0.00 H new ATOM 0 HB ILE A 33 1.915 -0.366 -2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.750 1.965 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.967 0.306 -3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.674 1.748 -2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.715 1.204 -1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.777 2.527 -1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.026 1.672 -5.431 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.865 0.422 -4.924 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.646 2.107 -4.396 1.00 0.00 H new ATOM 456 N PHE A 34 5.559 -0.226 -1.708 1.00 0.00 N ATOM 457 CA PHE A 34 6.656 -1.108 -2.091 1.00 0.00 C ATOM 458 C PHE A 34 7.408 -1.605 -0.861 1.00 0.00 C ATOM 459 O PHE A 34 8.586 -1.956 -0.940 1.00 0.00 O ATOM 460 CB PHE A 34 7.618 -0.380 -3.032 1.00 0.00 C ATOM 461 CG PHE A 34 7.264 -0.529 -4.484 1.00 0.00 C ATOM 462 CD1 PHE A 34 6.343 0.319 -5.077 1.00 0.00 C ATOM 463 CD2 PHE A 34 7.852 -1.518 -5.256 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.016 0.185 -6.413 1.00 0.00 C ATOM 465 CE2 PHE A 34 7.529 -1.657 -6.593 1.00 0.00 C ATOM 466 CZ PHE A 34 6.608 -0.805 -7.172 1.00 0.00 C ATOM 0 H PHE A 34 5.788 0.768 -1.734 1.00 0.00 H new ATOM 0 HA PHE A 34 6.234 -1.969 -2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.631 0.680 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.627 -0.759 -2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.875 1.094 -4.488 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.571 -2.188 -4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.298 0.854 -6.863 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.996 -2.431 -7.184 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.352 -0.913 -8.216 1.00 0.00 H new ATOM 476 N SER A 35 6.720 -1.632 0.276 1.00 0.00 N ATOM 477 CA SER A 35 7.324 -2.082 1.525 1.00 0.00 C ATOM 478 C SER A 35 6.370 -2.992 2.292 1.00 0.00 C ATOM 479 O SER A 35 5.213 -2.643 2.526 1.00 0.00 O ATOM 480 CB SER A 35 7.709 -0.881 2.391 1.00 0.00 C ATOM 481 OG SER A 35 8.797 -0.172 1.826 1.00 0.00 O ATOM 0 H SER A 35 5.744 -1.348 0.358 1.00 0.00 H new ATOM 0 HA SER A 35 8.223 -2.649 1.283 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.852 -0.215 2.496 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.973 -1.221 3.392 1.00 0.00 H new ATOM 0 HG SER A 35 8.459 0.501 1.199 1.00 0.00 H new ATOM 487 N LYS A 36 6.864 -4.162 2.682 1.00 0.00 N ATOM 488 CA LYS A 36 6.058 -5.125 3.424 1.00 0.00 C ATOM 489 C LYS A 36 5.084 -4.414 4.357 1.00 0.00 C ATOM 490 O LYS A 36 3.910 -4.777 4.436 1.00 0.00 O ATOM 491 CB LYS A 36 6.961 -6.062 4.230 1.00 0.00 C ATOM 492 CG LYS A 36 6.284 -7.361 4.632 1.00 0.00 C ATOM 493 CD LYS A 36 5.586 -7.233 5.976 1.00 0.00 C ATOM 494 CE LYS A 36 6.583 -7.240 7.125 1.00 0.00 C ATOM 495 NZ LYS A 36 6.908 -8.624 7.568 1.00 0.00 N ATOM 0 H LYS A 36 7.820 -4.467 2.497 1.00 0.00 H new ATOM 0 HA LYS A 36 5.484 -5.711 2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.849 -6.292 3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.298 -5.545 5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.559 -7.645 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.025 -8.159 4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.008 -6.309 6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.880 -8.054 6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.497 -6.733 6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.175 -6.677 7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.590 -8.586 8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.040 -9.099 7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.321 -9.154 6.775 1.00 0.00 H new ATOM 509 N GLN A 37 5.577 -3.399 5.059 1.00 0.00 N ATOM 510 CA GLN A 37 4.748 -2.637 5.986 1.00 0.00 C ATOM 511 C GLN A 37 3.352 -2.417 5.412 1.00 0.00 C ATOM 512 O GLN A 37 2.349 -2.730 6.055 1.00 0.00 O ATOM 513 CB GLN A 37 5.402 -1.290 6.299 1.00 0.00 C ATOM 514 CG GLN A 37 6.586 -1.394 7.247 1.00 0.00 C ATOM 515 CD GLN A 37 6.229 -2.077 8.553 1.00 0.00 C ATOM 516 OE1 GLN A 37 6.567 -3.241 8.771 1.00 0.00 O ATOM 517 NE2 GLN A 37 5.543 -1.355 9.431 1.00 0.00 N ATOM 0 H GLN A 37 6.546 -3.085 5.004 1.00 0.00 H new ATOM 0 HA GLN A 37 4.656 -3.211 6.908 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.732 -0.831 5.367 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.656 -0.626 6.735 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.389 -1.947 6.760 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.968 -0.395 7.456 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.284 -0.394 9.209 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.275 -1.762 10.327 1.00 0.00 H new ATOM 526 N HIS A 38 3.294 -1.876 4.199 1.00 0.00 N ATOM 527 CA HIS A 38 2.021 -1.614 3.539 1.00 0.00 C ATOM 528 C HIS A 38 1.307 -2.919 3.197 1.00 0.00 C ATOM 529 O HIS A 38 0.167 -3.140 3.606 1.00 0.00 O ATOM 530 CB HIS A 38 2.240 -0.792 2.269 1.00 0.00 C ATOM 531 CG HIS A 38 1.013 -0.661 1.421 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.228 0.472 1.402 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.438 -1.529 0.556 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.778 0.295 0.565 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.674 -0.912 0.037 1.00 0.00 N ATOM 0 H HIS A 38 4.114 -1.611 3.654 1.00 0.00 H new ATOM 0 HA HIS A 38 1.394 -1.046 4.227 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.588 0.203 2.546 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.032 -1.254 1.679 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.789 -2.522 0.318 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.554 1.014 0.349 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.315 -1.319 -0.644 1.00 0.00 H new ATOM 543 N ILE A 39 1.986 -3.780 2.446 1.00 0.00 N ATOM 544 CA ILE A 39 1.417 -5.062 2.050 1.00 0.00 C ATOM 545 C ILE A 39 0.640 -5.696 3.198 1.00 0.00 C ATOM 546 O ILE A 39 -0.557 -5.958 3.081 1.00 0.00 O ATOM 547 CB ILE A 39 2.509 -6.041 1.581 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.127 -5.559 0.267 1.00 0.00 C ATOM 549 CG2 ILE A 39 1.932 -7.440 1.420 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.311 -4.638 0.459 1.00 0.00 C ATOM 0 H ILE A 39 2.931 -3.613 2.100 1.00 0.00 H new ATOM 0 HA ILE A 39 0.738 -4.864 1.221 1.00 0.00 H new ATOM 0 HB ILE A 39 3.293 -6.077 2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.441 -6.424 -0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.365 -5.041 -0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.716 -8.121 1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.535 -7.782 2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.131 -7.420 0.681 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.698 -4.336 -0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.998 -3.754 1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.091 -5.159 1.014 1.00 0.00 H new ATOM 562 N SER A 40 1.328 -5.939 4.309 1.00 0.00 N ATOM 563 CA SER A 40 0.703 -6.544 5.479 1.00 0.00 C ATOM 564 C SER A 40 -0.711 -6.007 5.678 1.00 0.00 C ATOM 565 O SER A 40 -1.656 -6.771 5.875 1.00 0.00 O ATOM 566 CB SER A 40 1.544 -6.276 6.729 1.00 0.00 C ATOM 567 OG SER A 40 0.944 -6.848 7.879 1.00 0.00 O ATOM 0 H SER A 40 2.319 -5.726 4.423 1.00 0.00 H new ATOM 0 HA SER A 40 0.644 -7.620 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.544 -6.688 6.594 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.658 -5.201 6.871 1.00 0.00 H new ATOM 0 HG SER A 40 1.501 -6.664 8.664 1.00 0.00 H new ATOM 573 N LYS A 41 -0.848 -4.687 5.627 1.00 0.00 N ATOM 574 CA LYS A 41 -2.146 -4.044 5.800 1.00 0.00 C ATOM 575 C LYS A 41 -3.107 -4.451 4.688 1.00 0.00 C ATOM 576 O LYS A 41 -4.293 -4.674 4.930 1.00 0.00 O ATOM 577 CB LYS A 41 -1.986 -2.523 5.819 1.00 0.00 C ATOM 578 CG LYS A 41 -3.154 -1.797 6.464 1.00 0.00 C ATOM 579 CD LYS A 41 -3.128 -1.933 7.978 1.00 0.00 C ATOM 580 CE LYS A 41 -4.499 -1.676 8.584 1.00 0.00 C ATOM 581 NZ LYS A 41 -5.479 -2.731 8.204 1.00 0.00 N ATOM 0 H LYS A 41 -0.076 -4.040 5.467 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.562 -4.371 6.753 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.071 -2.269 6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.867 -2.166 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.123 -0.742 6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.091 -2.198 6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.791 -2.934 8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.407 -1.230 8.395 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.414 -1.633 9.670 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.866 -0.704 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.256 -2.748 8.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.861 -2.526 7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.005 -3.657 8.192 1.00 0.00 H new ATOM 595 N VAL A 42 -2.587 -4.547 3.468 1.00 0.00 N ATOM 596 CA VAL A 42 -3.399 -4.930 2.319 1.00 0.00 C ATOM 597 C VAL A 42 -3.913 -6.358 2.461 1.00 0.00 C ATOM 598 O VAL A 42 -4.975 -6.701 1.941 1.00 0.00 O ATOM 599 CB VAL A 42 -2.604 -4.810 1.005 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.484 -5.158 -0.185 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.025 -3.411 0.860 1.00 0.00 C ATOM 0 H VAL A 42 -1.607 -4.365 3.250 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.245 -4.244 2.287 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.777 -5.520 1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.905 -5.068 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.846 -6.181 -0.083 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.333 -4.475 -0.222 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.466 -3.343 -0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.835 -2.681 0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.358 -3.204 1.697 1.00 0.00 H new