USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 61:sc= 0.626 USER MOD Single : A 16 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.018) USER MOD Single : A 22 ASN : amide:sc= 0.116 X(o=0.12,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 161:sc= -0.635 USER MOD ----------------------------------------------------------------- ATOM 175 N PHE A 11 -3.232 -11.645 -5.579 1.00 43.53 N ATOM 176 CA PHE A 11 -2.970 -12.596 -6.653 1.00 54.23 C ATOM 177 C PHE A 11 -3.801 -13.863 -6.472 1.00 14.32 C ATOM 178 O PHE A 11 -3.355 -14.827 -5.850 1.00 11.33 O ATOM 179 CB PHE A 11 -1.483 -12.950 -6.698 1.00 64.44 C ATOM 180 CG PHE A 11 -0.578 -11.761 -6.544 1.00 31.31 C ATOM 181 CD1 PHE A 11 -0.029 -11.447 -5.311 1.00 60.42 C ATOM 182 CD2 PHE A 11 -0.277 -10.957 -7.631 1.00 73.15 C ATOM 183 CE1 PHE A 11 0.804 -10.354 -5.166 1.00 21.14 C ATOM 184 CE2 PHE A 11 0.555 -9.863 -7.492 1.00 44.11 C ATOM 185 CZ PHE A 11 1.096 -9.560 -6.257 1.00 72.35 C ATOM 0 HA PHE A 11 -3.253 -12.128 -7.596 1.00 54.23 H new ATOM 0 HB2 PHE A 11 -1.265 -13.667 -5.907 1.00 64.44 H new ATOM 0 HB3 PHE A 11 -1.264 -13.443 -7.645 1.00 64.44 H new ATOM 0 HD1 PHE A 11 -0.255 -12.064 -4.454 1.00 60.42 H new ATOM 0 HD2 PHE A 11 -0.698 -11.188 -8.598 1.00 73.15 H new ATOM 0 HE1 PHE A 11 1.226 -10.121 -4.200 1.00 21.14 H new ATOM 0 HE2 PHE A 11 0.782 -9.245 -8.348 1.00 44.11 H new ATOM 0 HZ PHE A 11 1.745 -8.704 -6.146 1.00 72.35 H new ATOM 195 N ARG A 12 -5.012 -13.852 -7.019 1.00 74.10 N ATOM 196 CA ARG A 12 -5.907 -14.999 -6.916 1.00 51.35 C ATOM 197 C ARG A 12 -5.417 -16.150 -7.789 1.00 72.44 C ATOM 198 O ARG A 12 -5.697 -17.317 -7.512 1.00 51.20 O ATOM 199 CB ARG A 12 -7.327 -14.603 -7.326 1.00 10.33 C ATOM 200 CG ARG A 12 -7.493 -14.391 -8.822 1.00 31.24 C ATOM 201 CD ARG A 12 -8.741 -13.581 -9.134 1.00 52.25 C ATOM 202 NE ARG A 12 -8.573 -12.755 -10.327 1.00 42.21 N ATOM 203 CZ ARG A 12 -9.443 -11.825 -10.706 1.00 23.10 C ATOM 204 NH1 ARG A 12 -10.536 -11.604 -9.989 1.00 60.02 N ATOM 205 NH2 ARG A 12 -9.219 -11.114 -11.804 1.00 35.02 N ATOM 0 H ARG A 12 -5.396 -13.062 -7.538 1.00 74.10 H new ATOM 0 HA ARG A 12 -5.915 -15.330 -5.878 1.00 51.35 H new ATOM 0 HB2 ARG A 12 -8.020 -15.378 -6.998 1.00 10.33 H new ATOM 0 HB3 ARG A 12 -7.604 -13.687 -6.805 1.00 10.33 H new ATOM 0 HG2 ARG A 12 -6.616 -13.878 -9.217 1.00 31.24 H new ATOM 0 HG3 ARG A 12 -7.550 -15.357 -9.323 1.00 31.24 H new ATOM 0 HD2 ARG A 12 -9.585 -14.256 -9.276 1.00 52.25 H new ATOM 0 HD3 ARG A 12 -8.982 -12.944 -8.283 1.00 52.25 H new ATOM 0 HE ARG A 12 -7.742 -12.900 -10.901 1.00 42.21 H new ATOM 0 HH11 ARG A 12 -10.711 -12.148 -9.144 1.00 60.02 H new ATOM 0 HH12 ARG A 12 -11.202 -10.889 -10.282 1.00 60.02 H new ATOM 0 HH21 ARG A 12 -8.379 -11.281 -12.357 1.00 35.02 H new ATOM 0 HH22 ARG A 12 -9.887 -10.400 -12.095 1.00 35.02 H new ATOM 219 N LYS A 13 -4.685 -15.815 -8.846 1.00 3.10 N ATOM 220 CA LYS A 13 -4.155 -16.820 -9.760 1.00 45.41 C ATOM 221 C LYS A 13 -3.001 -17.584 -9.118 1.00 73.54 C ATOM 222 O LYS A 13 -1.986 -16.997 -8.742 1.00 53.11 O ATOM 223 CB LYS A 13 -3.683 -16.160 -11.058 1.00 12.20 C ATOM 224 CG LYS A 13 -4.612 -16.402 -12.235 1.00 63.14 C ATOM 225 CD LYS A 13 -5.167 -15.099 -12.785 1.00 13.12 C ATOM 226 CE LYS A 13 -6.174 -15.347 -13.897 1.00 74.42 C ATOM 227 NZ LYS A 13 -6.070 -14.328 -14.978 1.00 31.02 N ATOM 0 H LYS A 13 -4.445 -14.854 -9.091 1.00 3.10 H new ATOM 0 HA LYS A 13 -4.954 -17.526 -9.987 1.00 45.41 H new ATOM 0 HB2 LYS A 13 -3.587 -15.086 -10.896 1.00 12.20 H new ATOM 0 HB3 LYS A 13 -2.690 -16.535 -11.306 1.00 12.20 H new ATOM 0 HG2 LYS A 13 -4.074 -16.930 -13.022 1.00 63.14 H new ATOM 0 HG3 LYS A 13 -5.434 -17.046 -11.924 1.00 63.14 H new ATOM 0 HD2 LYS A 13 -5.642 -14.537 -11.981 1.00 13.12 H new ATOM 0 HD3 LYS A 13 -4.350 -14.485 -13.163 1.00 13.12 H new ATOM 0 HE2 LYS A 13 -6.013 -16.340 -14.317 1.00 74.42 H new ATOM 0 HE3 LYS A 13 -7.182 -15.335 -13.483 1.00 74.42 H new ATOM 0 HZ1 LYS A 13 -6.773 -14.532 -15.717 1.00 31.02 H new ATOM 0 HZ2 LYS A 13 -6.248 -13.383 -14.582 1.00 31.02 H new ATOM 0 HZ3 LYS A 13 -5.116 -14.356 -15.391 1.00 31.02 H new ATOM 241 N LEU A 14 -3.163 -18.897 -8.998 1.00 31.54 N ATOM 242 CA LEU A 14 -2.134 -19.744 -8.403 1.00 13.43 C ATOM 243 C LEU A 14 -1.198 -20.296 -9.473 1.00 20.14 C ATOM 244 O LEU A 14 -0.454 -21.247 -9.231 1.00 64.23 O ATOM 245 CB LEU A 14 -2.778 -20.895 -7.628 1.00 51.12 C ATOM 246 CG LEU A 14 -3.698 -21.814 -8.433 1.00 42.10 C ATOM 247 CD1 LEU A 14 -3.225 -23.256 -8.340 1.00 72.41 C ATOM 248 CD2 LEU A 14 -5.134 -21.689 -7.947 1.00 55.01 C ATOM 0 H LEU A 14 -3.997 -19.399 -9.305 1.00 31.54 H new ATOM 0 HA LEU A 14 -1.549 -19.134 -7.715 1.00 13.43 H new ATOM 0 HB2 LEU A 14 -1.985 -21.501 -7.191 1.00 51.12 H new ATOM 0 HB3 LEU A 14 -3.350 -20.474 -6.801 1.00 51.12 H new ATOM 0 HG LEU A 14 -3.662 -21.508 -9.479 1.00 42.10 H new ATOM 0 HD11 LEU A 14 -3.891 -23.896 -8.919 1.00 72.41 H new ATOM 0 HD12 LEU A 14 -2.213 -23.333 -8.737 1.00 72.41 H new ATOM 0 HD13 LEU A 14 -3.231 -23.574 -7.298 1.00 72.41 H new ATOM 0 HD21 LEU A 14 -5.775 -22.350 -8.531 1.00 55.01 H new ATOM 0 HD22 LEU A 14 -5.188 -21.968 -6.895 1.00 55.01 H new ATOM 0 HD23 LEU A 14 -5.470 -20.659 -8.067 1.00 55.01 H new ATOM 260 N THR A 15 -1.238 -19.692 -10.656 1.00 74.44 N ATOM 261 CA THR A 15 -0.393 -20.123 -11.763 1.00 54.21 C ATOM 262 C THR A 15 0.524 -18.996 -12.225 1.00 20.33 C ATOM 263 O THR A 15 0.327 -18.421 -13.295 1.00 53.33 O ATOM 264 CB THR A 15 -1.236 -20.606 -12.959 1.00 12.34 C ATOM 265 OG1 THR A 15 -2.093 -19.552 -13.412 1.00 10.35 O ATOM 266 CG2 THR A 15 -2.073 -21.817 -12.577 1.00 22.55 C ATOM 0 H THR A 15 -1.847 -18.903 -10.872 1.00 74.44 H new ATOM 0 HA THR A 15 0.211 -20.952 -11.395 1.00 54.21 H new ATOM 0 HB THR A 15 -0.557 -20.892 -13.762 1.00 12.34 H new ATOM 0 HG1 THR A 15 -1.549 -18.788 -13.697 1.00 10.35 H new ATOM 0 HG21 THR A 15 -2.659 -22.140 -13.437 1.00 22.55 H new ATOM 0 HG22 THR A 15 -1.417 -22.628 -12.260 1.00 22.55 H new ATOM 0 HG23 THR A 15 -2.744 -21.553 -11.759 1.00 22.55 H new ATOM 274 N HIS A 16 1.528 -18.686 -11.411 1.00 65.31 N ATOM 275 CA HIS A 16 2.478 -17.628 -11.737 1.00 61.45 C ATOM 276 C HIS A 16 3.555 -18.140 -12.690 1.00 0.24 C ATOM 277 O HIS A 16 4.749 -18.006 -12.421 1.00 10.01 O ATOM 278 CB HIS A 16 3.124 -17.083 -10.464 1.00 23.24 C ATOM 279 CG HIS A 16 2.171 -16.956 -9.316 1.00 12.53 C ATOM 280 ND1 HIS A 16 1.412 -15.826 -9.089 1.00 63.43 N ATOM 281 CD2 HIS A 16 1.853 -17.824 -8.328 1.00 24.55 C ATOM 282 CE1 HIS A 16 0.671 -16.006 -8.011 1.00 10.33 C ATOM 283 NE2 HIS A 16 0.920 -17.210 -7.530 1.00 34.43 N ATOM 0 H HIS A 16 1.705 -19.152 -10.521 1.00 65.31 H new ATOM 0 HA HIS A 16 1.933 -16.824 -12.231 1.00 61.45 H new ATOM 0 HB2 HIS A 16 3.945 -17.739 -10.173 1.00 23.24 H new ATOM 0 HB3 HIS A 16 3.557 -16.105 -10.676 1.00 23.24 H new ATOM 0 HD2 HIS A 16 2.258 -18.816 -8.192 1.00 24.55 H new ATOM 0 HE1 HIS A 16 -0.021 -15.290 -7.594 1.00 10.33 H new ATOM 0 HE2 HIS A 16 0.489 -17.618 -6.700 1.00 34.43 H new ATOM 291 N ARG A 17 3.125 -18.726 -13.802 1.00 33.21 N ATOM 292 CA ARG A 17 4.052 -19.259 -14.792 1.00 61.35 C ATOM 293 C ARG A 17 4.935 -18.153 -15.361 1.00 42.34 C ATOM 294 O ARG A 17 6.100 -18.381 -15.692 1.00 12.04 O ATOM 295 CB ARG A 17 3.284 -19.946 -15.924 1.00 3.05 C ATOM 296 CG ARG A 17 3.414 -21.460 -15.916 1.00 61.31 C ATOM 297 CD ARG A 17 2.143 -22.126 -15.412 1.00 2.12 C ATOM 298 NE ARG A 17 2.071 -23.532 -15.800 1.00 13.03 N ATOM 299 CZ ARG A 17 0.978 -24.276 -15.667 1.00 0.41 C ATOM 300 NH1 ARG A 17 -0.128 -23.750 -15.159 1.00 11.30 N ATOM 301 NH2 ARG A 17 0.990 -25.548 -16.043 1.00 22.00 N ATOM 0 H ARG A 17 2.140 -18.844 -14.040 1.00 33.21 H new ATOM 0 HA ARG A 17 4.690 -19.992 -14.298 1.00 61.35 H new ATOM 0 HB2 ARG A 17 2.230 -19.680 -15.850 1.00 3.05 H new ATOM 0 HB3 ARG A 17 3.643 -19.564 -16.880 1.00 3.05 H new ATOM 0 HG2 ARG A 17 3.636 -21.812 -16.923 1.00 61.31 H new ATOM 0 HG3 ARG A 17 4.253 -21.751 -15.284 1.00 61.31 H new ATOM 0 HD2 ARG A 17 2.099 -22.047 -14.326 1.00 2.12 H new ATOM 0 HD3 ARG A 17 1.276 -21.596 -15.806 1.00 2.12 H new ATOM 0 HE ARG A 17 2.905 -23.967 -16.195 1.00 13.03 H new ATOM 0 HH11 ARG A 17 -0.141 -22.772 -14.869 1.00 11.30 H new ATOM 0 HH12 ARG A 17 -0.966 -24.323 -15.058 1.00 11.30 H new ATOM 0 HH21 ARG A 17 1.839 -25.956 -16.435 1.00 22.00 H new ATOM 0 HH22 ARG A 17 0.150 -26.118 -15.940 1.00 22.00 H new ATOM 315 N LEU A 18 4.374 -16.954 -15.474 1.00 11.03 N ATOM 316 CA LEU A 18 5.110 -15.811 -16.003 1.00 73.13 C ATOM 317 C LEU A 18 5.187 -14.689 -14.973 1.00 41.43 C ATOM 318 O LEU A 18 6.174 -13.954 -14.913 1.00 34.42 O ATOM 319 CB LEU A 18 4.445 -15.300 -17.283 1.00 1.24 C ATOM 320 CG LEU A 18 4.116 -16.358 -18.337 1.00 14.54 C ATOM 321 CD1 LEU A 18 3.345 -15.738 -19.492 1.00 14.12 C ATOM 322 CD2 LEU A 18 5.388 -17.024 -18.839 1.00 30.21 C ATOM 0 H LEU A 18 3.412 -16.748 -15.206 1.00 11.03 H new ATOM 0 HA LEU A 18 6.124 -16.138 -16.233 1.00 73.13 H new ATOM 0 HB2 LEU A 18 3.522 -14.789 -17.010 1.00 1.24 H new ATOM 0 HB3 LEU A 18 5.099 -14.556 -17.736 1.00 1.24 H new ATOM 0 HG LEU A 18 3.489 -17.121 -17.876 1.00 14.54 H new ATOM 0 HD11 LEU A 18 3.119 -16.505 -20.232 1.00 14.12 H new ATOM 0 HD12 LEU A 18 2.415 -15.308 -19.120 1.00 14.12 H new ATOM 0 HD13 LEU A 18 3.947 -14.955 -19.953 1.00 14.12 H new ATOM 0 HD21 LEU A 18 5.135 -17.774 -19.588 1.00 30.21 H new ATOM 0 HD22 LEU A 18 6.041 -16.273 -19.284 1.00 30.21 H new ATOM 0 HD23 LEU A 18 5.901 -17.503 -18.005 1.00 30.21 H new ATOM 334 N PHE A 19 4.141 -14.563 -14.163 1.00 41.44 N ATOM 335 CA PHE A 19 4.091 -13.530 -13.134 1.00 71.55 C ATOM 336 C PHE A 19 5.293 -13.634 -12.201 1.00 23.42 C ATOM 337 O PHE A 19 5.705 -12.648 -11.590 1.00 22.12 O ATOM 338 CB PHE A 19 2.795 -13.645 -12.330 1.00 34.42 C ATOM 339 CG PHE A 19 1.689 -12.768 -12.845 1.00 64.40 C ATOM 340 CD1 PHE A 19 1.173 -12.958 -14.116 1.00 55.45 C ATOM 341 CD2 PHE A 19 1.168 -11.754 -12.058 1.00 31.31 C ATOM 342 CE1 PHE A 19 0.155 -12.153 -14.594 1.00 3.54 C ATOM 343 CE2 PHE A 19 0.150 -10.946 -12.529 1.00 64.44 C ATOM 344 CZ PHE A 19 -0.356 -11.145 -13.799 1.00 43.02 C ATOM 0 H PHE A 19 3.317 -15.163 -14.199 1.00 41.44 H new ATOM 0 HA PHE A 19 4.119 -12.558 -13.627 1.00 71.55 H new ATOM 0 HB2 PHE A 19 2.461 -14.682 -12.342 1.00 34.42 H new ATOM 0 HB3 PHE A 19 2.998 -13.387 -11.290 1.00 34.42 H new ATOM 0 HD1 PHE A 19 1.570 -13.744 -14.741 1.00 55.45 H new ATOM 0 HD2 PHE A 19 1.562 -11.593 -11.065 1.00 31.31 H new ATOM 0 HE1 PHE A 19 -0.240 -12.312 -15.587 1.00 3.54 H new ATOM 0 HE2 PHE A 19 -0.249 -10.160 -11.905 1.00 64.44 H new ATOM 0 HZ PHE A 19 -1.150 -10.514 -14.170 1.00 43.02 H new ATOM 354 N ARG A 20 5.851 -14.836 -12.095 1.00 70.15 N ATOM 355 CA ARG A 20 7.005 -15.070 -11.235 1.00 74.24 C ATOM 356 C ARG A 20 8.224 -14.306 -11.742 1.00 3.12 C ATOM 357 O ARG A 20 9.073 -13.881 -10.957 1.00 54.12 O ATOM 358 CB ARG A 20 7.320 -16.566 -11.165 1.00 13.44 C ATOM 359 CG ARG A 20 6.910 -17.213 -9.852 1.00 1.22 C ATOM 360 CD ARG A 20 7.853 -18.344 -9.470 1.00 55.34 C ATOM 361 NE ARG A 20 9.225 -17.877 -9.296 1.00 44.14 N ATOM 362 CZ ARG A 20 10.268 -18.691 -9.175 1.00 3.55 C ATOM 363 NH1 ARG A 20 10.096 -20.005 -9.208 1.00 53.30 N ATOM 364 NH2 ARG A 20 11.487 -18.190 -9.019 1.00 43.13 N ATOM 0 H ARG A 20 5.522 -15.663 -12.594 1.00 70.15 H new ATOM 0 HA ARG A 20 6.761 -14.709 -10.236 1.00 74.24 H new ATOM 0 HB2 ARG A 20 6.813 -17.074 -11.985 1.00 13.44 H new ATOM 0 HB3 ARG A 20 8.390 -16.711 -11.313 1.00 13.44 H new ATOM 0 HG2 ARG A 20 6.902 -16.462 -9.062 1.00 1.22 H new ATOM 0 HG3 ARG A 20 5.894 -17.598 -9.936 1.00 1.22 H new ATOM 0 HD2 ARG A 20 7.508 -18.807 -8.546 1.00 55.34 H new ATOM 0 HD3 ARG A 20 7.827 -19.114 -10.241 1.00 55.34 H new ATOM 0 HE ARG A 20 9.392 -16.871 -9.266 1.00 44.14 H new ATOM 0 HH11 ARG A 20 9.161 -20.394 -9.327 1.00 53.30 H new ATOM 0 HH12 ARG A 20 10.899 -20.627 -9.115 1.00 53.30 H new ATOM 0 HH21 ARG A 20 11.623 -17.180 -8.992 1.00 43.13 H new ATOM 0 HH22 ARG A 20 12.287 -18.815 -8.926 1.00 43.13 H new ATOM 378 N ARG A 21 8.305 -14.136 -13.057 1.00 43.33 N ATOM 379 CA ARG A 21 9.422 -13.424 -13.668 1.00 73.54 C ATOM 380 C ARG A 21 8.935 -12.183 -14.410 1.00 72.12 C ATOM 381 O ARG A 21 9.577 -11.718 -15.351 1.00 23.24 O ATOM 382 CB ARG A 21 10.175 -14.345 -14.631 1.00 55.52 C ATOM 383 CG ARG A 21 10.779 -15.566 -13.959 1.00 31.33 C ATOM 384 CD ARG A 21 12.124 -15.929 -14.568 1.00 60.41 C ATOM 385 NE ARG A 21 13.208 -15.113 -14.028 1.00 31.22 N ATOM 386 CZ ARG A 21 14.491 -15.318 -14.305 1.00 53.14 C ATOM 387 NH1 ARG A 21 14.848 -16.307 -15.113 1.00 51.33 N ATOM 388 NH2 ARG A 21 15.419 -14.532 -13.775 1.00 22.31 N ATOM 0 H ARG A 21 7.611 -14.481 -13.720 1.00 43.33 H new ATOM 0 HA ARG A 21 10.098 -13.109 -12.873 1.00 73.54 H new ATOM 0 HB2 ARG A 21 9.492 -14.673 -15.415 1.00 55.52 H new ATOM 0 HB3 ARG A 21 10.969 -13.778 -15.116 1.00 55.52 H new ATOM 0 HG2 ARG A 21 10.901 -15.373 -12.893 1.00 31.33 H new ATOM 0 HG3 ARG A 21 10.096 -16.410 -14.054 1.00 31.33 H new ATOM 0 HD2 ARG A 21 12.335 -16.982 -14.380 1.00 60.41 H new ATOM 0 HD3 ARG A 21 12.078 -15.801 -15.650 1.00 60.41 H new ATOM 0 HE ARG A 21 12.967 -14.343 -13.404 1.00 31.22 H new ATOM 0 HH11 ARG A 21 14.137 -16.912 -15.523 1.00 51.33 H new ATOM 0 HH12 ARG A 21 15.834 -16.462 -15.324 1.00 51.33 H new ATOM 0 HH21 ARG A 21 15.148 -13.770 -13.154 1.00 22.31 H new ATOM 0 HH22 ARG A 21 16.404 -14.690 -13.988 1.00 22.31 H new ATOM 402 N ASN A 22 7.795 -11.652 -13.980 1.00 73.22 N ATOM 403 CA ASN A 22 7.221 -10.466 -14.604 1.00 51.53 C ATOM 404 C ASN A 22 7.181 -9.299 -13.621 1.00 73.43 C ATOM 405 O ASN A 22 7.058 -8.141 -14.020 1.00 60.11 O ATOM 406 CB ASN A 22 5.810 -10.765 -15.116 1.00 44.51 C ATOM 407 CG ASN A 22 5.721 -10.710 -16.629 1.00 13.10 C ATOM 408 OD1 ASN A 22 5.542 -9.641 -17.213 1.00 60.12 O ATOM 409 ND2 ASN A 22 5.844 -11.866 -17.271 1.00 3.21 N ATOM 0 H ASN A 22 7.251 -12.024 -13.202 1.00 73.22 H new ATOM 0 HA ASN A 22 7.854 -10.187 -15.446 1.00 51.53 H new ATOM 0 HB2 ASN A 22 5.503 -11.753 -14.772 1.00 44.51 H new ATOM 0 HB3 ASN A 22 5.111 -10.047 -14.687 1.00 44.51 H new ATOM 0 HD21 ASN A 22 5.791 -11.892 -18.289 1.00 3.21 H new ATOM 0 HD22 ASN A 22 5.991 -12.728 -16.746 1.00 3.21 H new ATOM 416 N PHE A 23 7.286 -9.614 -12.334 1.00 55.33 N ATOM 417 CA PHE A 23 7.261 -8.593 -11.294 1.00 11.35 C ATOM 418 C PHE A 23 8.258 -7.479 -11.601 1.00 13.14 C ATOM 419 O PHE A 23 7.990 -6.305 -11.350 1.00 10.42 O ATOM 420 CB PHE A 23 7.577 -9.215 -9.932 1.00 3.52 C ATOM 421 CG PHE A 23 8.998 -9.684 -9.803 1.00 22.02 C ATOM 422 CD1 PHE A 23 9.393 -10.896 -10.346 1.00 4.12 C ATOM 423 CD2 PHE A 23 9.939 -8.914 -9.138 1.00 14.41 C ATOM 424 CE1 PHE A 23 10.700 -11.331 -10.229 1.00 42.22 C ATOM 425 CE2 PHE A 23 11.247 -9.343 -9.019 1.00 31.04 C ATOM 426 CZ PHE A 23 11.628 -10.554 -9.564 1.00 11.42 C ATOM 0 H PHE A 23 7.389 -10.568 -11.987 1.00 55.33 H new ATOM 0 HA PHE A 23 6.260 -8.163 -11.266 1.00 11.35 H new ATOM 0 HB2 PHE A 23 7.372 -8.483 -9.151 1.00 3.52 H new ATOM 0 HB3 PHE A 23 6.908 -10.058 -9.762 1.00 3.52 H new ATOM 0 HD1 PHE A 23 8.671 -11.508 -10.867 1.00 4.12 H new ATOM 0 HD2 PHE A 23 9.647 -7.968 -8.708 1.00 14.41 H new ATOM 0 HE1 PHE A 23 10.995 -12.278 -10.657 1.00 42.22 H new ATOM 0 HE2 PHE A 23 11.971 -8.732 -8.500 1.00 31.04 H new ATOM 0 HZ PHE A 23 12.649 -10.892 -9.470 1.00 11.42 H new ATOM 436 N GLY A 24 9.410 -7.858 -12.145 1.00 41.42 N ATOM 437 CA GLY A 24 10.430 -6.880 -12.477 1.00 63.31 C ATOM 438 C GLY A 24 9.888 -5.737 -13.312 1.00 64.22 C ATOM 439 O GLY A 24 10.403 -4.620 -13.256 1.00 14.11 O ATOM 0 H GLY A 24 9.655 -8.824 -12.362 1.00 41.42 H new ATOM 0 HA2 GLY A 24 10.860 -6.482 -11.558 1.00 63.31 H new ATOM 0 HA3 GLY A 24 11.237 -7.372 -13.020 1.00 63.31 H new ATOM 443 N TYR A 25 8.849 -6.016 -14.090 1.00 74.42 N ATOM 444 CA TYR A 25 8.239 -5.004 -14.944 1.00 42.40 C ATOM 445 C TYR A 25 7.338 -4.078 -14.133 1.00 10.32 C ATOM 446 O TYR A 25 7.223 -2.888 -14.428 1.00 11.53 O ATOM 447 CB TYR A 25 7.433 -5.667 -16.062 1.00 44.12 C ATOM 448 CG TYR A 25 8.258 -6.009 -17.282 1.00 44.44 C ATOM 449 CD1 TYR A 25 7.831 -5.654 -18.556 1.00 14.21 C ATOM 450 CD2 TYR A 25 9.465 -6.687 -17.162 1.00 51.11 C ATOM 451 CE1 TYR A 25 8.581 -5.964 -19.674 1.00 34.42 C ATOM 452 CE2 TYR A 25 10.222 -7.000 -18.274 1.00 62.21 C ATOM 453 CZ TYR A 25 9.776 -6.637 -19.528 1.00 33.23 C ATOM 454 OH TYR A 25 10.526 -6.949 -20.638 1.00 45.20 O ATOM 0 H TYR A 25 8.411 -6.935 -14.147 1.00 74.42 H new ATOM 0 HA TYR A 25 9.038 -4.409 -15.386 1.00 42.40 H new ATOM 0 HB2 TYR A 25 6.974 -6.578 -15.677 1.00 44.12 H new ATOM 0 HB3 TYR A 25 6.622 -5.002 -16.357 1.00 44.12 H new ATOM 0 HD1 TYR A 25 6.896 -5.126 -18.674 1.00 14.21 H new ATOM 0 HD2 TYR A 25 9.817 -6.974 -16.182 1.00 51.11 H new ATOM 0 HE1 TYR A 25 8.234 -5.681 -20.657 1.00 34.42 H new ATOM 0 HE2 TYR A 25 11.158 -7.526 -18.162 1.00 62.21 H new ATOM 0 HH TYR A 25 11.339 -7.422 -20.361 1.00 45.20 H new ATOM 464 N THR A 26 6.700 -4.633 -13.107 1.00 73.02 N ATOM 465 CA THR A 26 5.808 -3.859 -12.252 1.00 61.45 C ATOM 466 C THR A 26 6.594 -3.046 -11.231 1.00 24.33 C ATOM 467 O THR A 26 6.257 -1.897 -10.944 1.00 34.03 O ATOM 468 CB THR A 26 4.812 -4.770 -11.510 1.00 54.32 C ATOM 469 OG1 THR A 26 5.265 -6.128 -11.550 1.00 53.55 O ATOM 470 CG2 THR A 26 3.426 -4.674 -12.130 1.00 53.30 C ATOM 0 H THR A 26 6.785 -5.616 -12.848 1.00 73.02 H new ATOM 0 HA THR A 26 5.255 -3.182 -12.903 1.00 61.45 H new ATOM 0 HB THR A 26 4.753 -4.438 -10.473 1.00 54.32 H new ATOM 0 HG1 THR A 26 4.819 -6.642 -10.845 1.00 53.55 H new ATOM 0 HG21 THR A 26 2.740 -5.326 -11.590 1.00 53.30 H new ATOM 0 HG22 THR A 26 3.071 -3.645 -12.071 1.00 53.30 H new ATOM 0 HG23 THR A 26 3.472 -4.982 -13.174 1.00 53.30 H new ATOM 478 N LEU A 27 7.645 -3.649 -10.684 1.00 50.54 N ATOM 479 CA LEU A 27 8.481 -2.979 -9.694 1.00 21.21 C ATOM 480 C LEU A 27 9.181 -1.768 -10.301 1.00 42.13 C ATOM 481 O LEU A 27 9.472 -0.794 -9.607 1.00 3.11 O ATOM 482 CB LEU A 27 9.518 -3.953 -9.131 1.00 41.13 C ATOM 483 CG LEU A 27 9.217 -4.528 -7.747 1.00 72.40 C ATOM 484 CD1 LEU A 27 10.219 -5.615 -7.391 1.00 62.31 C ATOM 485 CD2 LEU A 27 9.227 -3.427 -6.698 1.00 10.54 C ATOM 0 H LEU A 27 7.938 -4.600 -10.909 1.00 50.54 H new ATOM 0 HA LEU A 27 7.837 -2.635 -8.885 1.00 21.21 H new ATOM 0 HB2 LEU A 27 9.626 -4.782 -9.831 1.00 41.13 H new ATOM 0 HB3 LEU A 27 10.481 -3.443 -9.089 1.00 41.13 H new ATOM 0 HG LEU A 27 8.222 -4.973 -7.768 1.00 72.40 H new ATOM 0 HD11 LEU A 27 9.989 -6.012 -6.402 1.00 62.31 H new ATOM 0 HD12 LEU A 27 10.162 -6.417 -8.127 1.00 62.31 H new ATOM 0 HD13 LEU A 27 11.225 -5.196 -7.388 1.00 62.31 H new ATOM 0 HD21 LEU A 27 9.011 -3.855 -5.719 1.00 10.54 H new ATOM 0 HD22 LEU A 27 10.208 -2.953 -6.678 1.00 10.54 H new ATOM 0 HD23 LEU A 27 8.469 -2.683 -6.944 1.00 10.54 H new ATOM 497 N ARG A 28 9.447 -1.835 -11.602 1.00 13.22 N ATOM 498 CA ARG A 28 10.112 -0.743 -12.303 1.00 75.21 C ATOM 499 C ARG A 28 9.338 0.562 -12.135 1.00 64.41 C ATOM 500 O ARG A 28 9.812 1.496 -11.489 1.00 44.53 O ATOM 501 CB ARG A 28 10.255 -1.076 -13.789 1.00 51.24 C ATOM 502 CG ARG A 28 11.542 -0.556 -14.409 1.00 11.35 C ATOM 503 CD ARG A 28 11.442 -0.485 -15.924 1.00 51.32 C ATOM 504 NE ARG A 28 12.723 -0.153 -16.542 1.00 70.54 N ATOM 505 CZ ARG A 28 12.926 -0.148 -17.855 1.00 70.11 C ATOM 506 NH1 ARG A 28 11.937 -0.454 -18.683 1.00 51.25 N ATOM 507 NH2 ARG A 28 14.120 0.164 -18.342 1.00 3.33 N ATOM 0 H ARG A 28 9.212 -2.634 -12.191 1.00 13.22 H new ATOM 0 HA ARG A 28 11.104 -0.616 -11.869 1.00 75.21 H new ATOM 0 HB2 ARG A 28 10.212 -2.158 -13.916 1.00 51.24 H new ATOM 0 HB3 ARG A 28 9.406 -0.657 -14.330 1.00 51.24 H new ATOM 0 HG2 ARG A 28 11.764 0.434 -14.011 1.00 11.35 H new ATOM 0 HG3 ARG A 28 12.371 -1.206 -14.128 1.00 11.35 H new ATOM 0 HD2 ARG A 28 11.091 -1.442 -16.309 1.00 51.32 H new ATOM 0 HD3 ARG A 28 10.700 0.263 -16.204 1.00 51.32 H new ATOM 0 HE ARG A 28 13.504 0.088 -15.932 1.00 70.54 H new ATOM 0 HH11 ARG A 28 11.017 -0.694 -18.312 1.00 51.25 H new ATOM 0 HH12 ARG A 28 12.096 -0.449 -19.691 1.00 51.25 H new ATOM 0 HH21 ARG A 28 14.883 0.400 -17.708 1.00 3.33 H new ATOM 0 HH22 ARG A 28 14.275 0.167 -19.350 1.00 3.33 H new