USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -6.82! C(o=-6.8!,f=-11!) USER MOD Set 2.1: A 15 CYS SG : rot -12:sc= -0.986 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.611 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.98! C(o=-3.4!,f=-7!) USER MOD Set 3.1: A 14 LYS NZ :NH3+ -127:sc= -0.627 (180deg=-2.29!) USER MOD Set 3.2: A 16 ASN : amide:sc= 0.195 K(o=-0.43,f=-2.4) USER MOD Set 4.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 25 ASN : amide:sc= -0.915 X(o=-0.92,f=-0.71) 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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.048) USER MOD Single : A 32 GLN : amide:sc= -2.62! C(o=-2.6!,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ -110:sc= -0.0185 (180deg=-0.789) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.183 -5.334 0.312 1.00 0.00 N ATOM 149 CA TYR A 13 -10.113 -4.808 -0.527 1.00 0.00 C ATOM 150 C TYR A 13 -8.782 -5.477 -0.197 1.00 0.00 C ATOM 151 O TYR A 13 -8.220 -5.271 0.879 1.00 0.00 O ATOM 152 CB TYR A 13 -9.993 -3.294 -0.347 1.00 0.00 C ATOM 153 CG TYR A 13 -11.296 -2.554 -0.554 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.182 -2.363 0.499 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.640 -2.048 -1.801 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.374 -1.689 0.315 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.829 -1.372 -1.993 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.693 -1.195 -0.932 1.00 0.00 C ATOM 159 OH TYR A 13 -14.879 -0.522 -1.120 1.00 0.00 O ATOM 0 HA TYR A 13 -10.361 -5.026 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.621 -3.084 0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.252 -2.911 -1.048 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.935 -2.748 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.967 -2.185 -2.634 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.052 -1.550 1.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.081 -0.984 -2.969 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.950 -0.239 -2.056 1.00 0.00 H new ATOM 169 N LYS A 14 -8.284 -6.280 -1.130 1.00 0.00 N ATOM 170 CA LYS A 14 -7.019 -6.980 -0.942 1.00 0.00 C ATOM 171 C LYS A 14 -5.842 -6.096 -1.344 1.00 0.00 C ATOM 172 O LYS A 14 -5.908 -5.372 -2.338 1.00 0.00 O ATOM 173 CB LYS A 14 -7.001 -8.274 -1.761 1.00 0.00 C ATOM 174 CG LYS A 14 -5.960 -9.275 -1.293 1.00 0.00 C ATOM 175 CD LYS A 14 -5.574 -10.239 -2.403 1.00 0.00 C ATOM 176 CE LYS A 14 -4.565 -9.616 -3.356 1.00 0.00 C ATOM 177 NZ LYS A 14 -5.231 -8.867 -4.457 1.00 0.00 N ATOM 0 H LYS A 14 -8.738 -6.463 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.923 -7.225 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.986 -8.738 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.814 -8.030 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.073 -8.744 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.349 -9.835 -0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.154 -11.146 -1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.465 -10.534 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.911 -8.942 -2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.934 -10.398 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.869 -9.201 -5.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.258 -9.024 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.032 -7.851 -4.356 1.00 0.00 H new ATOM 191 N CYS A 15 -4.767 -6.160 -0.566 1.00 0.00 N ATOM 192 CA CYS A 15 -3.575 -5.366 -0.841 1.00 0.00 C ATOM 193 C CYS A 15 -2.696 -6.049 -1.884 1.00 0.00 C ATOM 194 O CYS A 15 -2.079 -7.079 -1.613 1.00 0.00 O ATOM 195 CB CYS A 15 -2.779 -5.141 0.446 1.00 0.00 C ATOM 196 SG CYS A 15 -1.596 -3.759 0.356 1.00 0.00 S ATOM 0 H CYS A 15 -4.697 -6.754 0.260 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.894 -4.401 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.476 -4.956 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.236 -6.054 0.689 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.470 -3.375 -0.880 1.00 0.00 H new ATOM 201 N ASN A 16 -2.643 -5.468 -3.078 1.00 0.00 N ATOM 202 CA ASN A 16 -1.839 -6.020 -4.163 1.00 0.00 C ATOM 203 C ASN A 16 -0.355 -5.990 -3.810 1.00 0.00 C ATOM 204 O ASN A 16 0.464 -6.621 -4.477 1.00 0.00 O ATOM 205 CB ASN A 16 -2.084 -5.239 -5.456 1.00 0.00 C ATOM 206 CG ASN A 16 -3.401 -5.604 -6.111 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.292 -6.163 -5.471 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.530 -5.290 -7.395 1.00 0.00 N ATOM 0 H ASN A 16 -3.147 -4.615 -3.319 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.138 -7.058 -4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.073 -4.171 -5.240 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.269 -5.432 -6.154 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.394 -5.512 -7.890 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.765 -4.827 -7.886 1.00 0.00 H new ATOM 215 N GLU A 17 -0.018 -5.252 -2.756 1.00 0.00 N ATOM 216 CA GLU A 17 1.367 -5.140 -2.315 1.00 0.00 C ATOM 217 C GLU A 17 1.801 -6.393 -1.559 1.00 0.00 C ATOM 218 O GLU A 17 2.652 -7.150 -2.026 1.00 0.00 O ATOM 219 CB GLU A 17 1.544 -3.907 -1.426 1.00 0.00 C ATOM 220 CG GLU A 17 1.415 -2.592 -2.176 1.00 0.00 C ATOM 221 CD GLU A 17 0.060 -2.427 -2.835 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.926 -2.178 -2.110 1.00 0.00 O ATOM 223 OE2 GLU A 17 -0.016 -2.547 -4.076 1.00 0.00 O ATOM 0 H GLU A 17 -0.685 -4.724 -2.193 1.00 0.00 H new ATOM 0 HA GLU A 17 1.996 -5.035 -3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.802 -3.935 -0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.524 -3.950 -0.951 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.582 -1.766 -1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.194 -2.534 -2.936 1.00 0.00 H new ATOM 230 N CYS A 18 1.209 -6.604 -0.388 1.00 0.00 N ATOM 231 CA CYS A 18 1.533 -7.763 0.434 1.00 0.00 C ATOM 232 C CYS A 18 0.454 -8.835 0.313 1.00 0.00 C ATOM 233 O CYS A 18 0.753 -10.026 0.237 1.00 0.00 O ATOM 234 CB CYS A 18 1.692 -7.347 1.898 1.00 0.00 C ATOM 235 SG CYS A 18 0.254 -6.462 2.580 1.00 0.00 S ATOM 0 H CYS A 18 0.502 -5.987 0.013 1.00 0.00 H new ATOM 0 HA CYS A 18 2.475 -8.179 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.876 -8.237 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.573 -6.712 1.990 1.00 0.00 H new ATOM 0 HG CYS A 18 0.483 -6.154 3.822 1.00 0.00 H new ATOM 240 N GLY A 19 -0.803 -8.403 0.296 1.00 0.00 N ATOM 241 CA GLY A 19 -1.908 -9.337 0.184 1.00 0.00 C ATOM 242 C GLY A 19 -2.894 -9.209 1.327 1.00 0.00 C ATOM 243 O GLY A 19 -3.816 -10.014 1.455 1.00 0.00 O ATOM 0 H GLY A 19 -1.076 -7.422 0.358 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.427 -9.169 -0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.518 -10.355 0.157 1.00 0.00 H new ATOM 247 N LYS A 20 -2.700 -8.195 2.163 1.00 0.00 N ATOM 248 CA LYS A 20 -3.578 -7.963 3.304 1.00 0.00 C ATOM 249 C LYS A 20 -5.003 -7.671 2.842 1.00 0.00 C ATOM 250 O LYS A 20 -5.299 -7.708 1.648 1.00 0.00 O ATOM 251 CB LYS A 20 -3.056 -6.798 4.148 1.00 0.00 C ATOM 252 CG LYS A 20 -1.959 -7.196 5.120 1.00 0.00 C ATOM 253 CD LYS A 20 -2.529 -7.614 6.464 1.00 0.00 C ATOM 254 CE LYS A 20 -2.958 -6.409 7.288 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.394 -6.799 8.657 1.00 0.00 N ATOM 0 H LYS A 20 -1.941 -7.520 2.072 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.589 -8.867 3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.678 -6.020 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.885 -6.365 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.379 -8.017 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.274 -6.360 5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.384 -8.273 6.309 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.782 -8.185 7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.130 -5.704 7.358 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.773 -5.894 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.678 -5.950 9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.201 -7.452 8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.608 -7.268 9.151 1.00 0.00 H new ATOM 269 N VAL A 21 -5.881 -7.381 3.796 1.00 0.00 N ATOM 270 CA VAL A 21 -7.274 -7.080 3.488 1.00 0.00 C ATOM 271 C VAL A 21 -7.868 -6.116 4.508 1.00 0.00 C ATOM 272 O VAL A 21 -7.499 -6.133 5.683 1.00 0.00 O ATOM 273 CB VAL A 21 -8.130 -8.361 3.450 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.018 -9.037 2.092 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.715 -9.310 4.564 1.00 0.00 C ATOM 0 H VAL A 21 -5.652 -7.348 4.790 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.286 -6.614 2.503 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.173 -8.087 3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.629 -9.940 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.367 -8.355 1.316 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.978 -9.301 1.902 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.329 -10.210 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.666 -9.580 4.440 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.852 -8.821 5.528 1.00 0.00 H new ATOM 285 N PHE A 22 -8.790 -5.274 4.052 1.00 0.00 N ATOM 286 CA PHE A 22 -9.435 -4.301 4.925 1.00 0.00 C ATOM 287 C PHE A 22 -10.887 -4.078 4.512 1.00 0.00 C ATOM 288 O PHE A 22 -11.164 -3.617 3.405 1.00 0.00 O ATOM 289 CB PHE A 22 -8.674 -2.973 4.895 1.00 0.00 C ATOM 290 CG PHE A 22 -7.188 -3.130 5.044 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.451 -3.815 4.090 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.527 -2.593 6.137 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.084 -3.961 4.225 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.160 -2.736 6.277 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.437 -3.420 5.319 1.00 0.00 C ATOM 0 H PHE A 22 -9.107 -5.246 3.083 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.421 -4.696 5.941 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.885 -2.464 3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.046 -2.332 5.695 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.951 -4.239 3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.087 -2.056 6.888 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.521 -4.498 3.476 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.657 -2.314 7.134 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.368 -3.532 5.425 1.00 0.00 H new ATOM 305 N SER A 23 -11.809 -4.408 5.410 1.00 0.00 N ATOM 306 CA SER A 23 -13.233 -4.248 5.139 1.00 0.00 C ATOM 307 C SER A 23 -13.506 -2.924 4.432 1.00 0.00 C ATOM 308 O SER A 23 -14.331 -2.852 3.521 1.00 0.00 O ATOM 309 CB SER A 23 -14.033 -4.319 6.440 1.00 0.00 C ATOM 310 OG SER A 23 -14.165 -5.658 6.886 1.00 0.00 O ATOM 0 H SER A 23 -11.596 -4.788 6.332 1.00 0.00 H new ATOM 0 HA SER A 23 -13.546 -5.061 4.484 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.538 -3.724 7.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 -15.021 -3.884 6.287 1.00 0.00 H new ATOM 0 HG SER A 23 -14.679 -5.676 7.720 1.00 0.00 H new ATOM 316 N ARG A 24 -12.806 -1.878 4.859 1.00 0.00 N ATOM 317 CA ARG A 24 -12.973 -0.555 4.269 1.00 0.00 C ATOM 318 C ARG A 24 -11.742 -0.162 3.458 1.00 0.00 C ATOM 319 O ARG A 24 -10.609 -0.376 3.889 1.00 0.00 O ATOM 320 CB ARG A 24 -13.232 0.485 5.361 1.00 0.00 C ATOM 321 CG ARG A 24 -14.559 0.298 6.078 1.00 0.00 C ATOM 322 CD ARG A 24 -14.454 -0.744 7.181 1.00 0.00 C ATOM 323 NE ARG A 24 -15.766 -1.219 7.611 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.509 -0.601 8.522 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.073 0.512 9.095 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.693 -1.096 8.861 1.00 0.00 N ATOM 0 H ARG A 24 -12.118 -1.921 5.611 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.832 -0.589 3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.424 0.441 6.092 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.206 1.480 4.917 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.881 1.248 6.503 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.322 -0.005 5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.861 -1.588 6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.925 -0.318 8.034 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.132 -2.072 7.189 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.164 0.896 8.837 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.646 0.984 9.794 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.033 -1.952 8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.263 -0.621 9.561 1.00 0.00 H new ATOM 340 N ASN A 25 -11.972 0.414 2.283 1.00 0.00 N ATOM 341 CA ASN A 25 -10.881 0.836 1.412 1.00 0.00 C ATOM 342 C ASN A 25 -10.116 2.004 2.026 1.00 0.00 C ATOM 343 O ASN A 25 -8.885 2.037 1.997 1.00 0.00 O ATOM 344 CB ASN A 25 -11.424 1.234 0.037 1.00 0.00 C ATOM 345 CG ASN A 25 -12.322 2.454 0.101 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.527 2.340 0.323 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.737 3.630 -0.096 1.00 0.00 N ATOM 0 H ASN A 25 -12.904 0.599 1.912 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.196 -0.004 1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.590 1.435 -0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.981 0.398 -0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.290 4.486 -0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.734 3.677 -0.277 1.00 0.00 H new ATOM 354 N SER A 26 -10.852 2.961 2.582 1.00 0.00 N ATOM 355 CA SER A 26 -10.243 4.132 3.200 1.00 0.00 C ATOM 356 C SER A 26 -9.188 3.721 4.222 1.00 0.00 C ATOM 357 O SER A 26 -8.273 4.485 4.527 1.00 0.00 O ATOM 358 CB SER A 26 -11.313 4.994 3.874 1.00 0.00 C ATOM 359 OG SER A 26 -10.799 6.269 4.218 1.00 0.00 O ATOM 0 H SER A 26 -11.871 2.948 2.617 1.00 0.00 H new ATOM 0 HA SER A 26 -9.757 4.714 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.165 5.111 3.205 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.678 4.492 4.770 1.00 0.00 H new ATOM 0 HG SER A 26 -11.502 6.801 4.646 1.00 0.00 H new ATOM 365 N GLN A 27 -9.324 2.507 4.747 1.00 0.00 N ATOM 366 CA GLN A 27 -8.383 1.993 5.736 1.00 0.00 C ATOM 367 C GLN A 27 -7.220 1.276 5.058 1.00 0.00 C ATOM 368 O GLN A 27 -6.099 1.267 5.571 1.00 0.00 O ATOM 369 CB GLN A 27 -9.093 1.041 6.700 1.00 0.00 C ATOM 370 CG GLN A 27 -10.065 1.738 7.638 1.00 0.00 C ATOM 371 CD GLN A 27 -10.850 2.839 6.952 1.00 0.00 C ATOM 372 OE1 GLN A 27 -11.980 2.629 6.511 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.253 4.021 6.858 1.00 0.00 N ATOM 0 H GLN A 27 -10.076 1.862 4.504 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.987 2.839 6.298 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.633 0.290 6.124 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.346 0.513 7.292 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.759 1.004 8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.514 2.160 8.479 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.315 4.150 7.238 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.732 4.800 6.406 1.00 0.00 H new ATOM 382 N LEU A 28 -7.492 0.676 3.905 1.00 0.00 N ATOM 383 CA LEU A 28 -6.468 -0.044 3.157 1.00 0.00 C ATOM 384 C LEU A 28 -5.513 0.926 2.467 1.00 0.00 C ATOM 385 O LEU A 28 -4.297 0.737 2.489 1.00 0.00 O ATOM 386 CB LEU A 28 -7.117 -0.963 2.120 1.00 0.00 C ATOM 387 CG LEU A 28 -6.254 -1.324 0.910 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.278 -2.436 1.263 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.130 -1.735 -0.265 1.00 0.00 C ATOM 0 H LEU A 28 -8.413 0.674 3.468 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.896 -0.648 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.414 -1.886 2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.029 -0.486 1.761 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.681 -0.443 0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.673 -2.679 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.629 -2.106 2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.832 -3.320 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.500 -1.989 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.729 -2.602 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.789 -0.909 -0.534 1.00 0.00 H new ATOM 401 N SER A 29 -6.073 1.965 1.857 1.00 0.00 N ATOM 402 CA SER A 29 -5.273 2.964 1.160 1.00 0.00 C ATOM 403 C SER A 29 -4.127 3.454 2.040 1.00 0.00 C ATOM 404 O SER A 29 -2.992 3.586 1.583 1.00 0.00 O ATOM 405 CB SER A 29 -6.147 4.146 0.738 1.00 0.00 C ATOM 406 OG SER A 29 -5.648 4.756 -0.440 1.00 0.00 O ATOM 0 H SER A 29 -7.078 2.137 1.831 1.00 0.00 H new ATOM 0 HA SER A 29 -4.851 2.497 0.270 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.168 3.805 0.570 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.185 4.880 1.543 1.00 0.00 H new ATOM 0 HG SER A 29 -6.226 5.507 -0.689 1.00 0.00 H new ATOM 412 N GLN A 30 -4.434 3.721 3.306 1.00 0.00 N ATOM 413 CA GLN A 30 -3.431 4.196 4.251 1.00 0.00 C ATOM 414 C GLN A 30 -2.383 3.121 4.519 1.00 0.00 C ATOM 415 O GLN A 30 -1.282 3.415 4.986 1.00 0.00 O ATOM 416 CB GLN A 30 -4.094 4.617 5.563 1.00 0.00 C ATOM 417 CG GLN A 30 -4.963 5.858 5.435 1.00 0.00 C ATOM 418 CD GLN A 30 -4.168 7.143 5.563 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.171 7.981 4.661 1.00 0.00 O ATOM 420 NE2 GLN A 30 -3.481 7.304 6.688 1.00 0.00 N ATOM 0 H GLN A 30 -5.369 3.616 3.700 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.934 5.060 3.810 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.704 3.793 5.933 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.321 4.801 6.309 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.470 5.844 4.470 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.737 5.836 6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.507 6.583 7.409 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.927 8.148 6.831 1.00 0.00 H new ATOM 429 N HIS A 31 -2.732 1.874 4.221 1.00 0.00 N ATOM 430 CA HIS A 31 -1.821 0.754 4.430 1.00 0.00 C ATOM 431 C HIS A 31 -1.017 0.465 3.166 1.00 0.00 C ATOM 432 O HIS A 31 0.143 0.060 3.237 1.00 0.00 O ATOM 433 CB HIS A 31 -2.600 -0.493 4.849 1.00 0.00 C ATOM 434 CG HIS A 31 -1.860 -1.772 4.603 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.799 -2.189 5.378 1.00 0.00 N ATOM 436 CD2 HIS A 31 -2.036 -2.729 3.662 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.352 -3.346 4.923 1.00 0.00 C ATOM 438 NE2 HIS A 31 -1.086 -3.696 3.882 1.00 0.00 N ATOM 0 H HIS A 31 -3.639 1.613 3.834 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.128 1.025 5.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.842 -0.421 5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.546 -0.520 4.307 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.784 -2.732 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.473 -3.910 5.333 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.967 -4.546 3.331 1.00 0.00 H new ATOM 446 N GLN A 32 -1.641 0.675 2.012 1.00 0.00 N ATOM 447 CA GLN A 32 -0.984 0.435 0.733 1.00 0.00 C ATOM 448 C GLN A 32 0.200 1.378 0.544 1.00 0.00 C ATOM 449 O GLN A 32 1.113 1.099 -0.234 1.00 0.00 O ATOM 450 CB GLN A 32 -1.978 0.610 -0.417 1.00 0.00 C ATOM 451 CG GLN A 32 -2.992 -0.518 -0.520 1.00 0.00 C ATOM 452 CD GLN A 32 -4.008 -0.290 -1.622 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.212 0.839 -2.070 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.653 -1.363 -2.065 1.00 0.00 N ATOM 0 H GLN A 32 -2.601 1.011 1.936 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.614 -0.590 0.731 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.508 1.554 -0.288 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.427 0.680 -1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.469 -1.457 -0.702 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.512 -0.622 0.432 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.453 -2.280 -1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.349 -1.270 -2.805 1.00 0.00 H new ATOM 463 N LYS A 33 0.179 2.497 1.261 1.00 0.00 N ATOM 464 CA LYS A 33 1.251 3.482 1.174 1.00 0.00 C ATOM 465 C LYS A 33 2.441 3.068 2.034 1.00 0.00 C ATOM 466 O LYS A 33 3.527 3.638 1.922 1.00 0.00 O ATOM 467 CB LYS A 33 0.744 4.857 1.613 1.00 0.00 C ATOM 468 CG LYS A 33 0.144 4.867 3.009 1.00 0.00 C ATOM 469 CD LYS A 33 -0.156 6.282 3.477 1.00 0.00 C ATOM 470 CE LYS A 33 -1.320 6.888 2.709 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.860 7.665 1.525 1.00 0.00 N ATOM 0 H LYS A 33 -0.569 2.744 1.909 1.00 0.00 H new ATOM 0 HA LYS A 33 1.578 3.537 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.569 5.568 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.006 5.202 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.773 4.278 3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.834 4.391 3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.387 6.273 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.730 6.904 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.992 6.094 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.892 7.539 3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.018 8.679 1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.154 7.494 1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.394 7.366 0.684 1.00 0.00 H new