USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 165 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 14:sc= -1.56 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.258 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.14 K(o=-1.2,f=-6.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 0.801 (180deg=0.403) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.161 F(o=-0.79,f=0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.415 X(o=-0.42,f=-0.21) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.0579 X(o=0.058,f=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.51 F(o=-3.5!,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -0.0417 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.131 -5.391 -0.105 1.00 0.00 N ATOM 149 CA TYR A 13 -9.951 -4.837 -0.758 1.00 0.00 C ATOM 150 C TYR A 13 -8.691 -5.581 -0.328 1.00 0.00 C ATOM 151 O TYR A 13 -8.309 -5.556 0.842 1.00 0.00 O ATOM 152 CB TYR A 13 -9.814 -3.348 -0.434 1.00 0.00 C ATOM 153 CG TYR A 13 -11.109 -2.579 -0.562 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.704 -2.383 -1.802 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.739 -2.049 0.557 1.00 0.00 C ATOM 156 CE1 TYR A 13 -12.887 -1.679 -1.924 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.923 -1.346 0.446 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.492 -1.163 -0.797 1.00 0.00 C ATOM 159 OH TYR A 13 -14.672 -0.464 -0.914 1.00 0.00 O ATOM 0 HA TYR A 13 -10.073 -4.958 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.436 -3.239 0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.072 -2.907 -1.099 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.234 -2.788 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.295 -2.189 1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.335 -1.534 -2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.400 -0.942 1.327 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.967 -0.169 -0.027 1.00 0.00 H new ATOM 169 N LYS A 14 -8.047 -6.243 -1.283 1.00 0.00 N ATOM 170 CA LYS A 14 -6.828 -6.993 -1.007 1.00 0.00 C ATOM 171 C LYS A 14 -5.593 -6.193 -1.410 1.00 0.00 C ATOM 172 O LYS A 14 -5.494 -5.711 -2.538 1.00 0.00 O ATOM 173 CB LYS A 14 -6.848 -8.330 -1.752 1.00 0.00 C ATOM 174 CG LYS A 14 -5.801 -9.315 -1.260 1.00 0.00 C ATOM 175 CD LYS A 14 -5.642 -10.484 -2.219 1.00 0.00 C ATOM 176 CE LYS A 14 -4.303 -11.181 -2.031 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.319 -12.106 -0.864 1.00 0.00 N ATOM 0 H LYS A 14 -8.350 -6.275 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.783 -7.182 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.835 -8.780 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.691 -8.147 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.845 -8.804 -1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.084 -9.687 -0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.450 -11.198 -2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.727 -10.128 -3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.054 -11.739 -2.934 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.521 -10.434 -1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.626 -12.867 -1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.074 -11.580 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.268 -12.518 -0.761 1.00 0.00 H new ATOM 191 N CYS A 15 -4.653 -6.057 -0.480 1.00 0.00 N ATOM 192 CA CYS A 15 -3.424 -5.316 -0.738 1.00 0.00 C ATOM 193 C CYS A 15 -2.524 -6.076 -1.708 1.00 0.00 C ATOM 194 O CYS A 15 -1.815 -7.002 -1.317 1.00 0.00 O ATOM 195 CB CYS A 15 -2.677 -5.057 0.571 1.00 0.00 C ATOM 196 SG CYS A 15 -1.251 -3.935 0.403 1.00 0.00 S ATOM 0 H CYS A 15 -4.719 -6.450 0.459 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.692 -4.362 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.373 -4.637 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.331 -6.009 0.974 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.307 -3.331 -0.747 1.00 0.00 H new ATOM 201 N ASN A 16 -2.560 -5.678 -2.975 1.00 0.00 N ATOM 202 CA ASN A 16 -1.748 -6.321 -4.002 1.00 0.00 C ATOM 203 C ASN A 16 -0.270 -6.290 -3.626 1.00 0.00 C ATOM 204 O ASN A 16 0.548 -6.987 -4.225 1.00 0.00 O ATOM 205 CB ASN A 16 -1.956 -5.632 -5.352 1.00 0.00 C ATOM 206 CG ASN A 16 -1.522 -6.500 -6.517 1.00 0.00 C ATOM 207 OD1 ASN A 16 -2.432 -6.728 -7.458 1.00 0.00 O flip ATOM 208 ND2 ASN A 16 -0.381 -6.961 -6.571 1.00 0.00 N flip ATOM 0 H ASN A 16 -3.143 -4.913 -3.316 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.063 -7.361 -4.080 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.009 -5.374 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.395 -4.697 -5.370 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.286 -6.760 -5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.103 -7.543 -7.361 1.00 0.00 H new ATOM 215 N GLU A 17 0.064 -5.477 -2.628 1.00 0.00 N ATOM 216 CA GLU A 17 1.444 -5.356 -2.172 1.00 0.00 C ATOM 217 C GLU A 17 1.832 -6.540 -1.292 1.00 0.00 C ATOM 218 O GLU A 17 2.696 -7.341 -1.654 1.00 0.00 O ATOM 219 CB GLU A 17 1.636 -4.048 -1.401 1.00 0.00 C ATOM 220 CG GLU A 17 0.992 -2.846 -2.070 1.00 0.00 C ATOM 221 CD GLU A 17 1.845 -2.272 -3.184 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.557 -3.053 -3.849 1.00 0.00 O ATOM 223 OE2 GLU A 17 1.801 -1.041 -3.391 1.00 0.00 O ATOM 0 H GLU A 17 -0.601 -4.893 -2.121 1.00 0.00 H new ATOM 0 HA GLU A 17 2.091 -5.351 -3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.220 -4.162 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.703 -3.859 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.022 -3.136 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.809 -2.074 -1.323 1.00 0.00 H new ATOM 230 N CYS A 18 1.189 -6.645 -0.134 1.00 0.00 N ATOM 231 CA CYS A 18 1.467 -7.730 0.800 1.00 0.00 C ATOM 232 C CYS A 18 0.463 -8.866 0.627 1.00 0.00 C ATOM 233 O CYS A 18 0.817 -10.041 0.717 1.00 0.00 O ATOM 234 CB CYS A 18 1.427 -7.214 2.240 1.00 0.00 C ATOM 235 SG CYS A 18 -0.146 -6.421 2.702 1.00 0.00 S ATOM 0 H CYS A 18 0.471 -5.992 0.180 1.00 0.00 H new ATOM 0 HA CYS A 18 2.465 -8.114 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.615 -8.046 2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.237 -6.499 2.381 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.431 -5.489 1.842 1.00 0.00 H new ATOM 240 N GLY A 19 -0.793 -8.507 0.378 1.00 0.00 N ATOM 241 CA GLY A 19 -1.829 -9.507 0.197 1.00 0.00 C ATOM 242 C GLY A 19 -2.837 -9.509 1.328 1.00 0.00 C ATOM 243 O GLY A 19 -3.636 -10.437 1.457 1.00 0.00 O ATOM 0 H GLY A 19 -1.111 -7.541 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.345 -9.324 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.369 -10.492 0.123 1.00 0.00 H new ATOM 247 N LYS A 20 -2.801 -8.468 2.153 1.00 0.00 N ATOM 248 CA LYS A 20 -3.718 -8.352 3.281 1.00 0.00 C ATOM 249 C LYS A 20 -5.109 -7.940 2.811 1.00 0.00 C ATOM 250 O LYS A 20 -5.338 -7.735 1.618 1.00 0.00 O ATOM 251 CB LYS A 20 -3.188 -7.334 4.293 1.00 0.00 C ATOM 252 CG LYS A 20 -2.099 -7.886 5.197 1.00 0.00 C ATOM 253 CD LYS A 20 -2.111 -7.212 6.559 1.00 0.00 C ATOM 254 CE LYS A 20 -3.012 -7.949 7.538 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.748 -7.547 8.947 1.00 0.00 N ATOM 0 H LYS A 20 -2.146 -7.692 2.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.790 -9.328 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.799 -6.469 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.016 -6.981 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.237 -8.960 5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.126 -7.741 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.096 -7.173 6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.452 -6.182 6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.055 -7.749 7.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.860 -9.023 7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.382 -8.072 9.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.760 -7.761 9.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.917 -6.526 9.054 1.00 0.00 H new ATOM 269 N VAL A 21 -6.036 -7.818 3.755 1.00 0.00 N ATOM 270 CA VAL A 21 -7.405 -7.427 3.438 1.00 0.00 C ATOM 271 C VAL A 21 -7.966 -6.482 4.495 1.00 0.00 C ATOM 272 O VAL A 21 -7.613 -6.570 5.671 1.00 0.00 O ATOM 273 CB VAL A 21 -8.327 -8.656 3.322 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.226 -9.270 1.934 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.985 -9.680 4.393 1.00 0.00 C ATOM 0 H VAL A 21 -5.864 -7.984 4.747 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.373 -6.914 2.477 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.357 -8.333 3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.884 -10.137 1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.523 -8.533 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.198 -9.581 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.646 -10.542 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.950 -10.001 4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.114 -9.233 5.379 1.00 0.00 H new ATOM 285 N PHE A 22 -8.842 -5.579 4.068 1.00 0.00 N ATOM 286 CA PHE A 22 -9.453 -4.617 4.978 1.00 0.00 C ATOM 287 C PHE A 22 -10.953 -4.505 4.724 1.00 0.00 C ATOM 288 O PHE A 22 -11.447 -4.906 3.670 1.00 0.00 O ATOM 289 CB PHE A 22 -8.793 -3.245 4.820 1.00 0.00 C ATOM 290 CG PHE A 22 -7.294 -3.289 4.888 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.558 -3.882 3.874 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.619 -2.737 5.965 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.178 -3.924 3.935 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.239 -2.776 6.031 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.518 -3.370 5.014 1.00 0.00 C ATOM 0 H PHE A 22 -9.145 -5.493 3.098 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.301 -4.971 5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.093 -2.815 3.865 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.165 -2.580 5.600 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.069 -4.316 3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.178 -2.271 6.763 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.616 -4.390 3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.725 -2.343 6.876 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.440 -3.401 5.062 1.00 0.00 H new ATOM 305 N SER A 23 -11.673 -3.957 5.698 1.00 0.00 N ATOM 306 CA SER A 23 -13.117 -3.796 5.584 1.00 0.00 C ATOM 307 C SER A 23 -13.463 -2.640 4.650 1.00 0.00 C ATOM 308 O SER A 23 -14.273 -2.787 3.735 1.00 0.00 O ATOM 309 CB SER A 23 -13.736 -3.556 6.962 1.00 0.00 C ATOM 310 OG SER A 23 -15.135 -3.354 6.865 1.00 0.00 O ATOM 0 H SER A 23 -11.279 -3.617 6.575 1.00 0.00 H new ATOM 0 HA SER A 23 -13.528 -4.715 5.165 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.533 -4.409 7.609 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.271 -2.686 7.426 1.00 0.00 H new ATOM 0 HG SER A 23 -15.507 -3.204 7.759 1.00 0.00 H new ATOM 316 N ARG A 24 -12.841 -1.490 4.888 1.00 0.00 N ATOM 317 CA ARG A 24 -13.083 -0.307 4.070 1.00 0.00 C ATOM 318 C ARG A 24 -11.813 0.115 3.336 1.00 0.00 C ATOM 319 O ARG A 24 -10.704 -0.083 3.830 1.00 0.00 O ATOM 320 CB ARG A 24 -13.589 0.846 4.940 1.00 0.00 C ATOM 321 CG ARG A 24 -14.730 0.455 5.865 1.00 0.00 C ATOM 322 CD ARG A 24 -15.655 1.631 6.136 1.00 0.00 C ATOM 323 NE ARG A 24 -16.132 2.248 4.901 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.828 3.379 4.865 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.126 4.013 5.990 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.227 3.877 3.702 1.00 0.00 N ATOM 0 H ARG A 24 -12.166 -1.352 5.640 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.844 -0.556 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.762 1.229 5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.919 1.660 4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.298 -0.361 5.419 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.326 0.084 6.807 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.508 1.293 6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.129 2.376 6.734 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.919 1.785 4.017 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.821 3.633 6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.660 4.881 5.960 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.999 3.391 2.834 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.761 4.745 3.675 1.00 0.00 H new ATOM 340 N ASN A 25 -11.985 0.696 2.154 1.00 0.00 N ATOM 341 CA ASN A 25 -10.854 1.145 1.351 1.00 0.00 C ATOM 342 C ASN A 25 -10.090 2.258 2.061 1.00 0.00 C ATOM 343 O ASN A 25 -8.874 2.382 1.914 1.00 0.00 O ATOM 344 CB ASN A 25 -11.334 1.634 -0.017 1.00 0.00 C ATOM 345 CG ASN A 25 -11.958 3.015 0.049 1.00 0.00 C ATOM 346 OD1 ASN A 25 -11.329 4.010 -0.313 1.00 0.00 O ATOM 347 ND2 ASN A 25 -13.200 3.082 0.513 1.00 0.00 N ATOM 0 H ASN A 25 -12.897 0.867 1.731 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.182 0.298 1.211 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.492 1.651 -0.709 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.062 0.928 -0.417 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.671 3.984 0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.683 2.231 0.802 1.00 0.00 H new ATOM 354 N SER A 26 -10.811 3.064 2.833 1.00 0.00 N ATOM 355 CA SER A 26 -10.202 4.169 3.565 1.00 0.00 C ATOM 356 C SER A 26 -9.204 3.652 4.597 1.00 0.00 C ATOM 357 O SER A 26 -8.345 4.395 5.070 1.00 0.00 O ATOM 358 CB SER A 26 -11.280 5.006 4.256 1.00 0.00 C ATOM 359 OG SER A 26 -12.241 5.470 3.323 1.00 0.00 O ATOM 0 H SER A 26 -11.818 2.973 2.968 1.00 0.00 H new ATOM 0 HA SER A 26 -9.668 4.796 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.772 4.409 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.818 5.855 4.760 1.00 0.00 H new ATOM 0 HG SER A 26 -12.920 6.001 3.789 1.00 0.00 H new ATOM 365 N GLN A 27 -9.326 2.374 4.941 1.00 0.00 N ATOM 366 CA GLN A 27 -8.436 1.758 5.917 1.00 0.00 C ATOM 367 C GLN A 27 -7.288 1.030 5.224 1.00 0.00 C ATOM 368 O GLN A 27 -6.243 0.781 5.827 1.00 0.00 O ATOM 369 CB GLN A 27 -9.213 0.783 6.803 1.00 0.00 C ATOM 370 CG GLN A 27 -9.933 1.454 7.961 1.00 0.00 C ATOM 371 CD GLN A 27 -10.137 0.523 9.140 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.223 0.297 9.933 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.341 -0.023 9.262 1.00 0.00 N ATOM 0 H GLN A 27 -10.032 1.746 4.558 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.017 2.549 6.539 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.942 0.252 6.191 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.524 0.036 7.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.361 2.324 8.284 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.902 1.819 7.619 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.070 0.192 8.582 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.537 -0.657 10.036 1.00 0.00 H new ATOM 382 N LEU A 28 -7.490 0.691 3.956 1.00 0.00 N ATOM 383 CA LEU A 28 -6.472 -0.009 3.180 1.00 0.00 C ATOM 384 C LEU A 28 -5.515 0.979 2.520 1.00 0.00 C ATOM 385 O LEU A 28 -4.299 0.788 2.540 1.00 0.00 O ATOM 386 CB LEU A 28 -7.129 -0.889 2.115 1.00 0.00 C ATOM 387 CG LEU A 28 -6.247 -1.278 0.928 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.298 -2.402 1.315 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.103 -1.686 -0.261 1.00 0.00 C ATOM 0 H LEU A 28 -8.349 0.889 3.443 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.901 -0.640 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.482 -1.802 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.008 -0.369 1.734 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.653 -0.410 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.678 -2.666 0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.661 -2.074 2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.874 -3.273 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.459 -1.960 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.724 -2.539 0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.741 -0.852 -0.553 1.00 0.00 H new ATOM 401 N SER A 29 -6.072 2.036 1.938 1.00 0.00 N ATOM 402 CA SER A 29 -5.269 3.053 1.271 1.00 0.00 C ATOM 403 C SER A 29 -4.199 3.603 2.210 1.00 0.00 C ATOM 404 O SER A 29 -3.073 3.872 1.794 1.00 0.00 O ATOM 405 CB SER A 29 -6.160 4.192 0.772 1.00 0.00 C ATOM 406 OG SER A 29 -5.389 5.220 0.177 1.00 0.00 O ATOM 0 H SER A 29 -7.077 2.210 1.915 1.00 0.00 H new ATOM 0 HA SER A 29 -4.775 2.588 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.877 3.806 0.048 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.735 4.599 1.604 1.00 0.00 H new ATOM 0 HG SER A 29 -5.982 5.935 -0.135 1.00 0.00 H new ATOM 412 N GLN A 30 -4.562 3.768 3.478 1.00 0.00 N ATOM 413 CA GLN A 30 -3.635 4.286 4.476 1.00 0.00 C ATOM 414 C GLN A 30 -2.535 3.273 4.776 1.00 0.00 C ATOM 415 O GLN A 30 -1.504 3.614 5.356 1.00 0.00 O ATOM 416 CB GLN A 30 -4.383 4.640 5.763 1.00 0.00 C ATOM 417 CG GLN A 30 -4.978 3.434 6.472 1.00 0.00 C ATOM 418 CD GLN A 30 -5.599 3.790 7.808 1.00 0.00 C ATOM 419 OE1 GLN A 30 -5.100 3.396 8.863 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.694 4.541 7.771 1.00 0.00 N ATOM 0 H GLN A 30 -5.491 3.550 3.838 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.173 5.187 4.072 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.700 5.150 6.442 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.182 5.343 5.527 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.735 2.979 5.833 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.199 2.687 6.625 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.074 4.845 6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.155 4.813 8.639 1.00 0.00 H new ATOM 429 N HIS A 31 -2.762 2.026 4.377 1.00 0.00 N ATOM 430 CA HIS A 31 -1.789 0.962 4.602 1.00 0.00 C ATOM 431 C HIS A 31 -0.877 0.794 3.391 1.00 0.00 C ATOM 432 O HIS A 31 0.347 0.784 3.522 1.00 0.00 O ATOM 433 CB HIS A 31 -2.504 -0.356 4.904 1.00 0.00 C ATOM 434 CG HIS A 31 -1.650 -1.565 4.678 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.682 -1.980 5.569 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.623 -2.452 3.655 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.096 -3.069 5.103 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.649 -3.376 3.943 1.00 0.00 N ATOM 0 H HIS A 31 -3.611 1.727 3.896 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.176 1.239 5.460 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.841 -0.348 5.941 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.395 -0.428 4.280 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.251 -2.436 2.776 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.700 -3.615 5.588 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.394 -4.171 3.357 1.00 0.00 H new ATOM 446 N GLN A 32 -1.481 0.663 2.215 1.00 0.00 N ATOM 447 CA GLN A 32 -0.722 0.494 0.981 1.00 0.00 C ATOM 448 C GLN A 32 0.399 1.524 0.886 1.00 0.00 C ATOM 449 O GLN A 32 1.484 1.232 0.385 1.00 0.00 O ATOM 450 CB GLN A 32 -1.646 0.615 -0.232 1.00 0.00 C ATOM 451 CG GLN A 32 -2.521 -0.608 -0.455 1.00 0.00 C ATOM 452 CD GLN A 32 -3.187 -0.608 -1.817 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.388 -1.171 -1.888 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -2.629 -0.108 -2.794 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.493 0.671 2.090 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.277 -0.501 0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.284 1.490 -0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.042 0.786 -1.123 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.915 -1.508 -0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.287 -0.649 0.320 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.706 0.314 -2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.090 -0.116 -3.704 1.00 0.00 H new ATOM 463 N LYS A 33 0.129 2.731 1.371 1.00 0.00 N ATOM 464 CA LYS A 33 1.114 3.806 1.342 1.00 0.00 C ATOM 465 C LYS A 33 2.477 3.307 1.810 1.00 0.00 C ATOM 466 O LYS A 33 3.514 3.771 1.336 1.00 0.00 O ATOM 467 CB LYS A 33 0.655 4.970 2.223 1.00 0.00 C ATOM 468 CG LYS A 33 0.592 4.626 3.701 1.00 0.00 C ATOM 469 CD LYS A 33 -0.100 5.719 4.499 1.00 0.00 C ATOM 470 CE LYS A 33 0.306 5.681 5.965 1.00 0.00 C ATOM 471 NZ LYS A 33 1.730 6.071 6.156 1.00 0.00 N ATOM 0 H LYS A 33 -0.765 2.990 1.789 1.00 0.00 H new ATOM 0 HA LYS A 33 1.207 4.152 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.334 5.811 2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.331 5.298 1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.059 3.684 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.602 4.478 4.084 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.149 6.692 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.181 5.603 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.334 6.353 6.537 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.148 4.677 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.873 6.393 7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.343 5.252 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.970 6.841 5.499 1.00 0.00 H new