USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=9 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 -145:sc= -2.44 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= 0.593 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.864 K(o=-2.7,f=-6.5!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -149:sc= -0.357 (180deg=-1.24) USER MOD Set 2.2: A 16 ASN : amide:sc= -0.0964 K(o=-0.45,f=-3.1!) USER MOD Set 3.1: A 13 TYR OH : rot -113:sc= 0.00156 USER MOD Set 3.2: A 25 ASN : amide:sc= 0.0938 K(o=0.095,f=-1.6) 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0857 K(o=-0.086,f=-2.7!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.96 K(o=-0.96,f=-4.4) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.48! C(o=-2.2!,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.339) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.300 -5.272 0.037 1.00 0.00 N ATOM 149 CA TYR A 13 -10.168 -4.743 -0.715 1.00 0.00 C ATOM 150 C TYR A 13 -8.872 -5.440 -0.312 1.00 0.00 C ATOM 151 O TYR A 13 -8.414 -5.315 0.824 1.00 0.00 O ATOM 152 CB TYR A 13 -10.041 -3.235 -0.492 1.00 0.00 C ATOM 153 CG TYR A 13 -11.356 -2.495 -0.588 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.899 -2.160 -1.821 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.056 -2.132 0.557 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.100 -1.484 -1.913 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.258 -1.457 0.475 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.776 -1.135 -0.763 1.00 0.00 C ATOM 159 OH TYR A 13 -14.973 -0.462 -0.850 1.00 0.00 O ATOM 0 HA TYR A 13 -10.347 -4.933 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.605 -3.057 0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.349 -2.825 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.373 -2.433 -2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.653 -2.382 1.527 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.507 -1.230 -2.880 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.789 -1.183 1.374 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.867 0.443 -0.489 1.00 0.00 H new ATOM 169 N LYS A 14 -8.285 -6.173 -1.251 1.00 0.00 N ATOM 170 CA LYS A 14 -7.041 -6.889 -0.998 1.00 0.00 C ATOM 171 C LYS A 14 -5.835 -6.036 -1.378 1.00 0.00 C ATOM 172 O LYS A 14 -5.830 -5.378 -2.419 1.00 0.00 O ATOM 173 CB LYS A 14 -7.016 -8.204 -1.781 1.00 0.00 C ATOM 174 CG LYS A 14 -5.726 -8.988 -1.612 1.00 0.00 C ATOM 175 CD LYS A 14 -5.433 -9.847 -2.831 1.00 0.00 C ATOM 176 CE LYS A 14 -3.939 -10.070 -3.008 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.238 -8.825 -3.429 1.00 0.00 N ATOM 0 H LYS A 14 -8.652 -6.287 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.988 -7.108 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.853 -8.824 -1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.165 -7.990 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.899 -8.298 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.797 -9.621 -0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.936 -10.809 -2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.839 -9.367 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.512 -10.428 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.774 -10.849 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.419 -9.071 -4.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.891 -8.226 -3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.913 -8.308 -2.587 1.00 0.00 H new ATOM 191 N CYS A 15 -4.813 -6.052 -0.528 1.00 0.00 N ATOM 192 CA CYS A 15 -3.601 -5.281 -0.775 1.00 0.00 C ATOM 193 C CYS A 15 -2.726 -5.964 -1.822 1.00 0.00 C ATOM 194 O CYS A 15 -2.176 -7.037 -1.581 1.00 0.00 O ATOM 195 CB CYS A 15 -2.814 -5.099 0.525 1.00 0.00 C ATOM 196 SG CYS A 15 -1.583 -3.757 0.467 1.00 0.00 S ATOM 0 H CYS A 15 -4.801 -6.591 0.338 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.893 -4.302 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.514 -4.900 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.306 -6.033 0.764 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.548 -4.087 1.181 1.00 0.00 H new ATOM 201 N ASN A 16 -2.601 -5.332 -2.984 1.00 0.00 N ATOM 202 CA ASN A 16 -1.793 -5.878 -4.068 1.00 0.00 C ATOM 203 C ASN A 16 -0.319 -5.924 -3.678 1.00 0.00 C ATOM 204 O ASN A 16 0.477 -6.622 -4.305 1.00 0.00 O ATOM 205 CB ASN A 16 -1.971 -5.041 -5.337 1.00 0.00 C ATOM 206 CG ASN A 16 -3.239 -5.393 -6.090 1.00 0.00 C ATOM 207 OD1 ASN A 16 -3.856 -6.428 -5.837 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.633 -4.532 -7.020 1.00 0.00 N ATOM 0 H ASN A 16 -3.049 -4.441 -3.199 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.131 -6.896 -4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.991 -3.984 -5.072 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.111 -5.189 -5.990 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.479 -4.716 -7.559 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.090 -3.687 -7.195 1.00 0.00 H new ATOM 215 N GLU A 17 0.036 -5.176 -2.638 1.00 0.00 N ATOM 216 CA GLU A 17 1.414 -5.132 -2.165 1.00 0.00 C ATOM 217 C GLU A 17 1.761 -6.394 -1.380 1.00 0.00 C ATOM 218 O GLU A 17 2.557 -7.219 -1.829 1.00 0.00 O ATOM 219 CB GLU A 17 1.637 -3.896 -1.290 1.00 0.00 C ATOM 220 CG GLU A 17 1.815 -2.612 -2.083 1.00 0.00 C ATOM 221 CD GLU A 17 0.554 -2.202 -2.818 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.282 -1.497 -2.214 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.402 -2.585 -3.997 1.00 0.00 O ATOM 0 H GLU A 17 -0.611 -4.593 -2.108 1.00 0.00 H new ATOM 0 HA GLU A 17 2.068 -5.075 -3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.789 -3.781 -0.615 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.519 -4.055 -0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.114 -1.811 -1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.624 -2.742 -2.802 1.00 0.00 H new ATOM 230 N CYS A 18 1.158 -6.536 -0.205 1.00 0.00 N ATOM 231 CA CYS A 18 1.402 -7.696 0.645 1.00 0.00 C ATOM 232 C CYS A 18 0.400 -8.808 0.348 1.00 0.00 C ATOM 233 O CYS A 18 0.776 -9.966 0.174 1.00 0.00 O ATOM 234 CB CYS A 18 1.319 -7.300 2.120 1.00 0.00 C ATOM 235 SG CYS A 18 -0.147 -6.303 2.541 1.00 0.00 S ATOM 0 H CYS A 18 0.497 -5.862 0.181 1.00 0.00 H new ATOM 0 HA CYS A 18 2.404 -8.067 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.317 -8.204 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.215 -6.739 2.386 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.244 -6.198 3.833 1.00 0.00 H new ATOM 240 N GLY A 19 -0.878 -8.446 0.291 1.00 0.00 N ATOM 241 CA GLY A 19 -1.914 -9.424 0.015 1.00 0.00 C ATOM 242 C GLY A 19 -2.915 -9.543 1.147 1.00 0.00 C ATOM 243 O GLY A 19 -3.640 -10.534 1.244 1.00 0.00 O ATOM 0 H GLY A 19 -1.214 -7.493 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.437 -9.147 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.454 -10.396 -0.163 1.00 0.00 H new ATOM 247 N LYS A 20 -2.956 -8.532 2.008 1.00 0.00 N ATOM 248 CA LYS A 20 -3.875 -8.526 3.140 1.00 0.00 C ATOM 249 C LYS A 20 -5.250 -8.015 2.723 1.00 0.00 C ATOM 250 O LYS A 20 -5.493 -7.750 1.545 1.00 0.00 O ATOM 251 CB LYS A 20 -3.318 -7.659 4.271 1.00 0.00 C ATOM 252 CG LYS A 20 -2.450 -8.425 5.254 1.00 0.00 C ATOM 253 CD LYS A 20 -1.780 -7.493 6.250 1.00 0.00 C ATOM 254 CE LYS A 20 -2.641 -7.287 7.487 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.817 -7.029 8.700 1.00 0.00 N ATOM 0 H LYS A 20 -2.363 -7.705 1.943 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.981 -9.551 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.734 -6.846 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.148 -7.203 4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.060 -9.153 5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.689 -8.985 4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.814 -7.905 6.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.586 -6.531 5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.318 -6.449 7.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.260 -8.169 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.441 -6.894 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.189 -7.840 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.245 -6.173 8.555 1.00 0.00 H new ATOM 269 N VAL A 21 -6.145 -7.877 3.695 1.00 0.00 N ATOM 270 CA VAL A 21 -7.495 -7.394 3.429 1.00 0.00 C ATOM 271 C VAL A 21 -7.959 -6.432 4.516 1.00 0.00 C ATOM 272 O VAL A 21 -7.512 -6.509 5.661 1.00 0.00 O ATOM 273 CB VAL A 21 -8.497 -8.559 3.327 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.463 -9.173 1.935 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.205 -9.608 4.389 1.00 0.00 C ATOM 0 H VAL A 21 -5.960 -8.093 4.675 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.461 -6.869 2.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.500 -8.169 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.177 -9.994 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.726 -8.415 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.461 -9.550 1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.923 -10.424 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.196 -9.996 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.287 -9.157 5.378 1.00 0.00 H new ATOM 285 N PHE A 22 -8.860 -5.526 4.152 1.00 0.00 N ATOM 286 CA PHE A 22 -9.386 -4.547 5.097 1.00 0.00 C ATOM 287 C PHE A 22 -10.899 -4.413 4.955 1.00 0.00 C ATOM 288 O PHE A 22 -11.450 -4.588 3.868 1.00 0.00 O ATOM 289 CB PHE A 22 -8.719 -3.187 4.879 1.00 0.00 C ATOM 290 CG PHE A 22 -7.219 -3.244 4.906 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.517 -3.869 3.888 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.510 -2.672 5.950 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.136 -3.923 3.912 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.129 -2.722 5.979 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.441 -3.348 4.958 1.00 0.00 C ATOM 0 H PHE A 22 -9.242 -5.449 3.209 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.163 -4.896 6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.042 -2.782 3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.062 -2.495 5.648 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.055 -4.319 3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.043 -2.181 6.751 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.601 -4.415 3.113 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.589 -2.272 6.799 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.362 -3.388 4.977 1.00 0.00 H new ATOM 305 N SER A 23 -11.566 -4.102 6.062 1.00 0.00 N ATOM 306 CA SER A 23 -13.016 -3.948 6.063 1.00 0.00 C ATOM 307 C SER A 23 -13.444 -2.819 5.130 1.00 0.00 C ATOM 308 O SER A 23 -14.455 -2.923 4.435 1.00 0.00 O ATOM 309 CB SER A 23 -13.519 -3.671 7.481 1.00 0.00 C ATOM 310 OG SER A 23 -13.172 -4.726 8.361 1.00 0.00 O ATOM 0 H SER A 23 -11.125 -3.952 6.970 1.00 0.00 H new ATOM 0 HA SER A 23 -13.456 -4.879 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.094 -2.735 7.845 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.602 -3.545 7.468 1.00 0.00 H new ATOM 0 HG SER A 23 -13.503 -4.524 9.261 1.00 0.00 H new ATOM 316 N ARG A 24 -12.666 -1.742 5.120 1.00 0.00 N ATOM 317 CA ARG A 24 -12.964 -0.592 4.274 1.00 0.00 C ATOM 318 C ARG A 24 -11.746 -0.197 3.445 1.00 0.00 C ATOM 319 O ARG A 24 -10.608 -0.449 3.838 1.00 0.00 O ATOM 320 CB ARG A 24 -13.420 0.592 5.128 1.00 0.00 C ATOM 321 CG ARG A 24 -14.625 0.286 6.001 1.00 0.00 C ATOM 322 CD ARG A 24 -15.901 0.196 5.178 1.00 0.00 C ATOM 323 NE ARG A 24 -16.549 1.496 5.029 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.385 2.007 5.926 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.671 1.332 7.031 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.935 3.197 5.720 1.00 0.00 N ATOM 0 H ARG A 24 -11.825 -1.641 5.688 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.769 -0.871 3.594 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.593 0.910 5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.660 1.430 4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.464 -0.654 6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.733 1.062 6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.669 -0.208 4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.591 -0.501 5.654 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.349 2.041 4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.249 0.418 7.194 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.313 1.727 7.718 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.716 3.720 4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.577 3.588 6.409 1.00 0.00 H new ATOM 340 N ASN A 25 -11.994 0.423 2.296 1.00 0.00 N ATOM 341 CA ASN A 25 -10.917 0.852 1.411 1.00 0.00 C ATOM 342 C ASN A 25 -10.115 1.986 2.040 1.00 0.00 C ATOM 343 O ASN A 25 -8.903 2.085 1.847 1.00 0.00 O ATOM 344 CB ASN A 25 -11.485 1.301 0.063 1.00 0.00 C ATOM 345 CG ASN A 25 -12.509 2.410 0.208 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.649 2.169 0.606 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.106 3.633 -0.116 1.00 0.00 N ATOM 0 H ASN A 25 -12.931 0.640 1.956 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.251 0.004 1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.671 1.643 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.945 0.448 -0.437 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.751 4.419 -0.039 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.151 3.786 -0.441 1.00 0.00 H new ATOM 354 N SER A 26 -10.799 2.840 2.795 1.00 0.00 N ATOM 355 CA SER A 26 -10.152 3.970 3.451 1.00 0.00 C ATOM 356 C SER A 26 -9.070 3.491 4.415 1.00 0.00 C ATOM 357 O SER A 26 -8.169 4.247 4.777 1.00 0.00 O ATOM 358 CB SER A 26 -11.185 4.811 4.202 1.00 0.00 C ATOM 359 OG SER A 26 -10.653 6.077 4.554 1.00 0.00 O ATOM 0 H SER A 26 -11.802 2.771 2.968 1.00 0.00 H new ATOM 0 HA SER A 26 -9.683 4.585 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.071 4.945 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.503 4.284 5.101 1.00 0.00 H new ATOM 0 HG SER A 26 -11.333 6.596 5.032 1.00 0.00 H new ATOM 365 N GLN A 27 -9.169 2.231 4.826 1.00 0.00 N ATOM 366 CA GLN A 27 -8.200 1.651 5.749 1.00 0.00 C ATOM 367 C GLN A 27 -7.104 0.908 4.992 1.00 0.00 C ATOM 368 O GLN A 27 -6.050 0.598 5.549 1.00 0.00 O ATOM 369 CB GLN A 27 -8.898 0.701 6.723 1.00 0.00 C ATOM 370 CG GLN A 27 -9.814 1.406 7.710 1.00 0.00 C ATOM 371 CD GLN A 27 -9.065 1.969 8.902 1.00 0.00 C ATOM 372 OE1 GLN A 27 -7.916 2.395 8.783 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.714 1.974 10.061 1.00 0.00 N ATOM 0 H GLN A 27 -9.909 1.593 4.535 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.740 2.463 6.312 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.480 -0.025 6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.143 0.142 7.276 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.338 2.214 7.200 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.572 0.706 8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.666 1.611 10.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.261 2.341 10.898 1.00 0.00 H new ATOM 382 N LEU A 28 -7.360 0.624 3.719 1.00 0.00 N ATOM 383 CA LEU A 28 -6.395 -0.084 2.885 1.00 0.00 C ATOM 384 C LEU A 28 -5.485 0.898 2.153 1.00 0.00 C ATOM 385 O LEU A 28 -4.261 0.771 2.189 1.00 0.00 O ATOM 386 CB LEU A 28 -7.121 -0.974 1.875 1.00 0.00 C ATOM 387 CG LEU A 28 -6.335 -1.340 0.615 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.310 -2.422 0.920 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.278 -1.792 -0.489 1.00 0.00 C ATOM 0 H LEU A 28 -8.227 0.873 3.243 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.779 -0.708 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.413 -1.896 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.040 -0.471 1.573 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.804 -0.453 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.761 -2.669 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.615 -2.061 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.819 -3.312 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.701 -2.048 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.837 -2.666 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.972 -0.986 -0.727 1.00 0.00 H new ATOM 401 N SER A 29 -6.091 1.877 1.490 1.00 0.00 N ATOM 402 CA SER A 29 -5.336 2.880 0.748 1.00 0.00 C ATOM 403 C SER A 29 -4.243 3.492 1.619 1.00 0.00 C ATOM 404 O SER A 29 -3.119 3.701 1.166 1.00 0.00 O ATOM 405 CB SER A 29 -6.271 3.978 0.236 1.00 0.00 C ATOM 406 OG SER A 29 -5.556 4.952 -0.504 1.00 0.00 O ATOM 0 H SER A 29 -7.103 1.997 1.451 1.00 0.00 H new ATOM 0 HA SER A 29 -4.865 2.388 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.046 3.537 -0.391 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.774 4.453 1.078 1.00 0.00 H new ATOM 0 HG SER A 29 -6.176 5.642 -0.821 1.00 0.00 H new ATOM 412 N GLN A 30 -4.584 3.776 2.872 1.00 0.00 N ATOM 413 CA GLN A 30 -3.633 4.364 3.807 1.00 0.00 C ATOM 414 C GLN A 30 -2.530 3.371 4.160 1.00 0.00 C ATOM 415 O GLN A 30 -1.471 3.754 4.657 1.00 0.00 O ATOM 416 CB GLN A 30 -4.351 4.820 5.078 1.00 0.00 C ATOM 417 CG GLN A 30 -4.883 3.673 5.921 1.00 0.00 C ATOM 418 CD GLN A 30 -3.874 3.178 6.938 1.00 0.00 C ATOM 419 OE1 GLN A 30 -3.264 2.123 6.762 1.00 0.00 O ATOM 420 NE2 GLN A 30 -3.691 3.940 8.011 1.00 0.00 N ATOM 0 H GLN A 30 -5.511 3.608 3.263 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.177 5.229 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.664 5.414 5.680 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.180 5.473 4.803 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.786 3.996 6.439 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.168 2.849 5.267 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.218 4.807 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.024 3.658 8.729 1.00 0.00 H new ATOM 429 N HIS A 31 -2.787 2.093 3.900 1.00 0.00 N ATOM 430 CA HIS A 31 -1.816 1.044 4.190 1.00 0.00 C ATOM 431 C HIS A 31 -0.947 0.756 2.969 1.00 0.00 C ATOM 432 O HIS A 31 0.248 0.490 3.097 1.00 0.00 O ATOM 433 CB HIS A 31 -2.530 -0.233 4.634 1.00 0.00 C ATOM 434 CG HIS A 31 -1.682 -1.463 4.526 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.686 -1.772 5.427 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.688 -2.464 3.615 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.114 -2.910 5.075 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.704 -3.350 3.978 1.00 0.00 N ATOM 0 H HIS A 31 -3.659 1.759 3.489 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.173 1.392 4.999 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.856 -0.116 5.668 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.427 -0.366 4.030 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.344 -2.550 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.697 -3.397 5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.467 -4.209 3.481 1.00 0.00 H new ATOM 446 N GLN A 32 -1.555 0.809 1.789 1.00 0.00 N ATOM 447 CA GLN A 32 -0.836 0.552 0.547 1.00 0.00 C ATOM 448 C GLN A 32 0.326 1.525 0.379 1.00 0.00 C ATOM 449 O GLN A 32 1.195 1.331 -0.470 1.00 0.00 O ATOM 450 CB GLN A 32 -1.785 0.661 -0.648 1.00 0.00 C ATOM 451 CG GLN A 32 -2.677 -0.556 -0.830 1.00 0.00 C ATOM 452 CD GLN A 32 -3.371 -0.576 -2.178 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.411 -1.392 -2.297 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -2.976 0.135 -3.102 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.544 1.028 1.667 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.434 -0.460 0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.411 1.545 -0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.198 0.810 -1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.078 -1.460 -0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.427 -0.573 -0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.172 0.748 -2.966 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.453 0.111 -4.003 1.00 0.00 H new ATOM 463 N LYS A 33 0.334 2.574 1.195 1.00 0.00 N ATOM 464 CA LYS A 33 1.390 3.579 1.138 1.00 0.00 C ATOM 465 C LYS A 33 2.536 3.218 2.078 1.00 0.00 C ATOM 466 O LYS A 33 3.633 3.767 1.973 1.00 0.00 O ATOM 467 CB LYS A 33 0.831 4.956 1.504 1.00 0.00 C ATOM 468 CG LYS A 33 -0.031 4.950 2.754 1.00 0.00 C ATOM 469 CD LYS A 33 0.043 6.278 3.489 1.00 0.00 C ATOM 470 CE LYS A 33 -0.426 7.428 2.612 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.889 7.668 2.748 1.00 0.00 N ATOM 0 H LYS A 33 -0.378 2.750 1.903 1.00 0.00 H new ATOM 0 HA LYS A 33 1.775 3.608 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.660 5.649 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.242 5.333 0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.066 4.741 2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.293 4.148 3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.571 6.232 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.068 6.460 3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.117 8.334 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.189 7.211 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.125 8.604 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.411 6.936 2.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.155 7.631 3.753 1.00 0.00 H new