USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 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 53:sc= 0.546 USER MOD Single : A 16 HIS : no HD1:sc= -2.25 K(o=-2.3,f=-4.5) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.885 F(o=0,f=0.88) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 40:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 175 N PHE A 11 -0.972 -8.962 -5.370 1.00 44.22 N ATOM 176 CA PHE A 11 -0.836 -9.237 -6.796 1.00 32.01 C ATOM 177 C PHE A 11 0.115 -10.406 -7.036 1.00 41.32 C ATOM 178 O PHE A 11 -0.024 -11.143 -8.012 1.00 53.34 O ATOM 179 CB PHE A 11 -0.331 -7.994 -7.531 1.00 41.02 C ATOM 180 CG PHE A 11 -1.090 -7.693 -8.791 1.00 55.15 C ATOM 181 CD1 PHE A 11 -1.022 -8.549 -9.879 1.00 33.35 C ATOM 182 CD2 PHE A 11 -1.872 -6.553 -8.889 1.00 72.13 C ATOM 183 CE1 PHE A 11 -1.720 -8.275 -11.040 1.00 33.43 C ATOM 184 CE2 PHE A 11 -2.573 -6.274 -10.048 1.00 23.34 C ATOM 185 CZ PHE A 11 -2.496 -7.136 -11.125 1.00 3.34 C ATOM 0 HA PHE A 11 -1.818 -9.505 -7.184 1.00 32.01 H new ATOM 0 HB2 PHE A 11 -0.396 -7.135 -6.863 1.00 41.02 H new ATOM 0 HB3 PHE A 11 0.723 -8.129 -7.775 1.00 41.02 H new ATOM 0 HD1 PHE A 11 -0.416 -9.441 -9.819 1.00 33.35 H new ATOM 0 HD2 PHE A 11 -1.935 -5.875 -8.051 1.00 72.13 H new ATOM 0 HE1 PHE A 11 -1.659 -8.951 -11.880 1.00 33.43 H new ATOM 0 HE2 PHE A 11 -3.180 -5.383 -10.111 1.00 23.34 H new ATOM 0 HZ PHE A 11 -3.042 -6.919 -12.032 1.00 3.34 H new ATOM 195 N ARG A 12 1.082 -10.568 -6.139 1.00 41.31 N ATOM 196 CA ARG A 12 2.058 -11.645 -6.254 1.00 11.23 C ATOM 197 C ARG A 12 1.981 -12.579 -5.049 1.00 51.35 C ATOM 198 O ARG A 12 2.953 -13.253 -4.709 1.00 45.42 O ATOM 199 CB ARG A 12 3.471 -11.071 -6.378 1.00 15.10 C ATOM 200 CG ARG A 12 4.010 -10.495 -5.079 1.00 64.20 C ATOM 201 CD ARG A 12 5.227 -11.266 -4.591 1.00 70.21 C ATOM 202 NE ARG A 12 5.489 -11.035 -3.173 1.00 34.51 N ATOM 203 CZ ARG A 12 6.466 -11.632 -2.499 1.00 50.24 C ATOM 204 NH1 ARG A 12 7.270 -12.490 -3.112 1.00 42.40 N ATOM 205 NH2 ARG A 12 6.641 -11.370 -1.210 1.00 52.04 N ATOM 0 H ARG A 12 1.211 -9.967 -5.325 1.00 41.31 H new ATOM 0 HA ARG A 12 1.826 -12.218 -7.152 1.00 11.23 H new ATOM 0 HB2 ARG A 12 4.144 -11.856 -6.725 1.00 15.10 H new ATOM 0 HB3 ARG A 12 3.472 -10.291 -7.139 1.00 15.10 H new ATOM 0 HG2 ARG A 12 4.276 -9.448 -5.226 1.00 64.20 H new ATOM 0 HG3 ARG A 12 3.231 -10.522 -4.317 1.00 64.20 H new ATOM 0 HD2 ARG A 12 5.074 -12.331 -4.762 1.00 70.21 H new ATOM 0 HD3 ARG A 12 6.100 -10.972 -5.174 1.00 70.21 H new ATOM 0 HE ARG A 12 4.889 -10.379 -2.673 1.00 34.51 H new ATOM 0 HH11 ARG A 12 7.139 -12.693 -4.103 1.00 42.40 H new ATOM 0 HH12 ARG A 12 8.019 -12.947 -2.593 1.00 42.40 H new ATOM 0 HH21 ARG A 12 6.025 -10.710 -0.736 1.00 52.04 H new ATOM 0 HH22 ARG A 12 7.391 -11.829 -0.694 1.00 52.04 H new ATOM 219 N LYS A 13 0.818 -12.613 -4.408 1.00 20.25 N ATOM 220 CA LYS A 13 0.612 -13.464 -3.242 1.00 21.14 C ATOM 221 C LYS A 13 0.596 -14.937 -3.639 1.00 10.32 C ATOM 222 O LYS A 13 1.564 -15.663 -3.409 1.00 11.02 O ATOM 223 CB LYS A 13 -0.700 -13.099 -2.543 1.00 42.13 C ATOM 224 CG LYS A 13 -1.096 -14.072 -1.446 1.00 54.25 C ATOM 225 CD LYS A 13 0.002 -14.218 -0.407 1.00 62.40 C ATOM 226 CE LYS A 13 -0.506 -13.899 0.990 1.00 35.44 C ATOM 227 NZ LYS A 13 0.610 -13.719 1.959 1.00 31.44 N ATOM 0 H LYS A 13 0.003 -12.061 -4.676 1.00 20.25 H new ATOM 0 HA LYS A 13 1.441 -13.300 -2.553 1.00 21.14 H new ATOM 0 HB2 LYS A 13 -0.609 -12.100 -2.116 1.00 42.13 H new ATOM 0 HB3 LYS A 13 -1.498 -13.057 -3.285 1.00 42.13 H new ATOM 0 HG2 LYS A 13 -2.010 -13.726 -0.964 1.00 54.25 H new ATOM 0 HG3 LYS A 13 -1.315 -15.046 -1.884 1.00 54.25 H new ATOM 0 HD2 LYS A 13 0.393 -15.235 -0.430 1.00 62.40 H new ATOM 0 HD3 LYS A 13 0.829 -13.553 -0.655 1.00 62.40 H new ATOM 0 HE2 LYS A 13 -1.109 -12.992 0.959 1.00 35.44 H new ATOM 0 HE3 LYS A 13 -1.157 -14.703 1.332 1.00 35.44 H new ATOM 0 HZ1 LYS A 13 0.222 -13.503 2.899 1.00 31.44 H new ATOM 0 HZ2 LYS A 13 1.171 -14.593 2.009 1.00 31.44 H new ATOM 0 HZ3 LYS A 13 1.218 -12.935 1.647 1.00 31.44 H new ATOM 241 N LEU A 14 -0.508 -15.371 -4.237 1.00 23.20 N ATOM 242 CA LEU A 14 -0.649 -16.758 -4.668 1.00 50.31 C ATOM 243 C LEU A 14 -0.796 -16.844 -6.184 1.00 24.52 C ATOM 244 O LEU A 14 -0.486 -17.870 -6.791 1.00 71.13 O ATOM 245 CB LEU A 14 -1.859 -17.403 -3.990 1.00 1.44 C ATOM 246 CG LEU A 14 -3.223 -16.812 -4.347 1.00 51.42 C ATOM 247 CD1 LEU A 14 -4.177 -17.906 -4.801 1.00 65.11 C ATOM 248 CD2 LEU A 14 -3.803 -16.054 -3.162 1.00 14.10 C ATOM 0 H LEU A 14 -1.318 -14.783 -4.434 1.00 23.20 H new ATOM 0 HA LEU A 14 0.253 -17.297 -4.377 1.00 50.31 H new ATOM 0 HB2 LEU A 14 -1.868 -18.464 -4.241 1.00 1.44 H new ATOM 0 HB3 LEU A 14 -1.726 -17.332 -2.910 1.00 1.44 H new ATOM 0 HG LEU A 14 -3.089 -16.111 -5.171 1.00 51.42 H new ATOM 0 HD11 LEU A 14 -5.143 -17.466 -5.051 1.00 65.11 H new ATOM 0 HD12 LEU A 14 -3.767 -18.405 -5.679 1.00 65.11 H new ATOM 0 HD13 LEU A 14 -4.306 -18.632 -3.999 1.00 65.11 H new ATOM 0 HD21 LEU A 14 -4.774 -15.640 -3.435 1.00 14.10 H new ATOM 0 HD22 LEU A 14 -3.922 -16.734 -2.318 1.00 14.10 H new ATOM 0 HD23 LEU A 14 -3.129 -15.244 -2.883 1.00 14.10 H new ATOM 260 N THR A 15 -1.268 -15.760 -6.791 1.00 1.03 N ATOM 261 CA THR A 15 -1.454 -15.713 -8.235 1.00 54.34 C ATOM 262 C THR A 15 -0.555 -14.659 -8.872 1.00 13.14 C ATOM 263 O THR A 15 -1.029 -13.620 -9.333 1.00 34.13 O ATOM 264 CB THR A 15 -2.919 -15.411 -8.603 1.00 55.20 C ATOM 265 OG1 THR A 15 -3.322 -14.163 -8.027 1.00 32.43 O ATOM 266 CG2 THR A 15 -3.839 -16.521 -8.116 1.00 52.54 C ATOM 0 H THR A 15 -1.529 -14.902 -6.304 1.00 1.03 H new ATOM 0 HA THR A 15 -1.185 -16.697 -8.620 1.00 54.34 H new ATOM 0 HB THR A 15 -2.993 -15.350 -9.689 1.00 55.20 H new ATOM 0 HG1 THR A 15 -2.686 -13.463 -8.285 1.00 32.43 H new ATOM 0 HG21 THR A 15 -4.868 -16.286 -8.387 1.00 52.54 H new ATOM 0 HG22 THR A 15 -3.548 -17.464 -8.579 1.00 52.54 H new ATOM 0 HG23 THR A 15 -3.761 -16.609 -7.032 1.00 52.54 H new ATOM 274 N HIS A 16 0.745 -14.933 -8.894 1.00 43.13 N ATOM 275 CA HIS A 16 1.711 -14.008 -9.476 1.00 44.21 C ATOM 276 C HIS A 16 1.661 -14.057 -11.000 1.00 53.22 C ATOM 277 O HIS A 16 2.602 -14.516 -11.648 1.00 33.13 O ATOM 278 CB HIS A 16 3.123 -14.339 -8.990 1.00 52.13 C ATOM 279 CG HIS A 16 3.462 -15.795 -9.082 1.00 14.10 C ATOM 280 ND1 HIS A 16 2.831 -16.661 -9.950 1.00 63.12 N ATOM 281 CD2 HIS A 16 4.373 -16.536 -8.409 1.00 14.01 C ATOM 282 CE1 HIS A 16 3.339 -17.872 -9.806 1.00 34.31 C ATOM 283 NE2 HIS A 16 4.276 -17.823 -8.877 1.00 22.41 N ATOM 0 H HIS A 16 1.154 -15.788 -8.516 1.00 43.13 H new ATOM 0 HA HIS A 16 1.450 -13.000 -9.154 1.00 44.21 H new ATOM 0 HB2 HIS A 16 3.843 -13.769 -9.577 1.00 52.13 H new ATOM 0 HB3 HIS A 16 3.227 -14.015 -7.955 1.00 52.13 H new ATOM 0 HD2 HIS A 16 5.050 -16.181 -7.646 1.00 14.01 H new ATOM 0 HE1 HIS A 16 3.039 -18.752 -10.355 1.00 34.31 H new ATOM 0 HE2 HIS A 16 4.837 -18.613 -8.559 1.00 22.41 H new ATOM 291 N ARG A 17 0.556 -13.581 -11.566 1.00 63.33 N ATOM 292 CA ARG A 17 0.383 -13.573 -13.014 1.00 15.02 C ATOM 293 C ARG A 17 1.576 -12.917 -13.701 1.00 4.50 C ATOM 294 O ARG A 17 2.419 -13.596 -14.288 1.00 64.20 O ATOM 295 CB ARG A 17 -0.904 -12.836 -13.390 1.00 74.41 C ATOM 296 CG ARG A 17 -2.075 -13.763 -13.676 1.00 11.24 C ATOM 297 CD ARG A 17 -2.905 -13.266 -14.849 1.00 34.12 C ATOM 298 NE ARG A 17 -4.322 -13.158 -14.510 1.00 61.51 N ATOM 299 CZ ARG A 17 -5.154 -14.194 -14.492 1.00 50.24 C ATOM 300 NH1 ARG A 17 -4.713 -15.408 -14.792 1.00 14.11 N ATOM 301 NH2 ARG A 17 -6.430 -14.016 -14.174 1.00 2.20 N ATOM 0 H ARG A 17 -0.232 -13.196 -11.044 1.00 63.33 H new ATOM 0 HA ARG A 17 0.315 -14.607 -13.352 1.00 15.02 H new ATOM 0 HB2 ARG A 17 -1.176 -12.160 -12.579 1.00 74.41 H new ATOM 0 HB3 ARG A 17 -0.716 -12.220 -14.269 1.00 74.41 H new ATOM 0 HG2 ARG A 17 -1.703 -14.765 -13.890 1.00 11.24 H new ATOM 0 HG3 ARG A 17 -2.705 -13.840 -12.790 1.00 11.24 H new ATOM 0 HD2 ARG A 17 -2.534 -12.293 -15.169 1.00 34.12 H new ATOM 0 HD3 ARG A 17 -2.785 -13.946 -15.692 1.00 34.12 H new ATOM 0 HE ARG A 17 -4.693 -12.237 -14.274 1.00 61.51 H new ATOM 0 HH11 ARG A 17 -3.733 -15.548 -15.037 1.00 14.11 H new ATOM 0 HH12 ARG A 17 -5.354 -16.201 -14.777 1.00 14.11 H new ATOM 0 HH21 ARG A 17 -6.773 -13.083 -13.943 1.00 2.20 H new ATOM 0 HH22 ARG A 17 -7.068 -14.812 -14.160 1.00 2.20 H new ATOM 315 N LEU A 18 1.642 -11.592 -13.624 1.00 54.03 N ATOM 316 CA LEU A 18 2.732 -10.843 -14.239 1.00 51.31 C ATOM 317 C LEU A 18 3.614 -10.195 -13.177 1.00 3.11 C ATOM 318 O LEU A 18 4.111 -9.083 -13.361 1.00 31.41 O ATOM 319 CB LEU A 18 2.175 -9.772 -15.178 1.00 51.44 C ATOM 320 CG LEU A 18 1.333 -10.278 -16.350 1.00 63.22 C ATOM 321 CD1 LEU A 18 -0.149 -10.114 -16.053 1.00 71.40 C ATOM 322 CD2 LEU A 18 1.707 -9.546 -17.631 1.00 14.32 C ATOM 0 H LEU A 18 0.953 -11.015 -13.142 1.00 54.03 H new ATOM 0 HA LEU A 18 3.340 -11.541 -14.814 1.00 51.31 H new ATOM 0 HB2 LEU A 18 1.567 -9.083 -14.591 1.00 51.44 H new ATOM 0 HB3 LEU A 18 3.011 -9.198 -15.578 1.00 51.44 H new ATOM 0 HG LEU A 18 1.539 -11.339 -16.489 1.00 63.22 H new ATOM 0 HD11 LEU A 18 -0.732 -10.479 -16.898 1.00 71.40 H new ATOM 0 HD12 LEU A 18 -0.407 -10.685 -15.161 1.00 71.40 H new ATOM 0 HD13 LEU A 18 -0.372 -9.060 -15.887 1.00 71.40 H new ATOM 0 HD21 LEU A 18 1.098 -9.919 -18.454 1.00 14.32 H new ATOM 0 HD22 LEU A 18 1.531 -8.478 -17.504 1.00 14.32 H new ATOM 0 HD23 LEU A 18 2.760 -9.716 -17.853 1.00 14.32 H new ATOM 334 N PHE A 19 3.807 -10.898 -12.066 1.00 30.11 N ATOM 335 CA PHE A 19 4.631 -10.392 -10.974 1.00 72.22 C ATOM 336 C PHE A 19 5.829 -11.304 -10.729 1.00 63.44 C ATOM 337 O PHE A 19 6.891 -10.851 -10.303 1.00 3.22 O ATOM 338 CB PHE A 19 3.800 -10.268 -9.695 1.00 62.42 C ATOM 339 CG PHE A 19 3.380 -8.860 -9.387 1.00 51.43 C ATOM 340 CD1 PHE A 19 2.317 -8.278 -10.058 1.00 55.52 C ATOM 341 CD2 PHE A 19 4.049 -8.117 -8.427 1.00 73.34 C ATOM 342 CE1 PHE A 19 1.927 -6.981 -9.777 1.00 71.51 C ATOM 343 CE2 PHE A 19 3.663 -6.821 -8.142 1.00 24.13 C ATOM 344 CZ PHE A 19 2.602 -6.252 -8.818 1.00 61.13 C ATOM 0 H PHE A 19 3.404 -11.820 -11.898 1.00 30.11 H new ATOM 0 HA PHE A 19 4.999 -9.406 -11.257 1.00 72.22 H new ATOM 0 HB2 PHE A 19 2.911 -10.892 -9.787 1.00 62.42 H new ATOM 0 HB3 PHE A 19 4.378 -10.658 -8.857 1.00 62.42 H new ATOM 0 HD1 PHE A 19 1.786 -8.844 -10.810 1.00 55.52 H new ATOM 0 HD2 PHE A 19 4.881 -8.556 -7.896 1.00 73.34 H new ATOM 0 HE1 PHE A 19 1.096 -6.539 -10.307 1.00 71.51 H new ATOM 0 HE2 PHE A 19 4.191 -6.253 -7.390 1.00 24.13 H new ATOM 0 HZ PHE A 19 2.301 -5.239 -8.597 1.00 61.13 H new ATOM 354 N ARG A 20 5.650 -12.593 -11.002 1.00 1.20 N ATOM 355 CA ARG A 20 6.715 -13.570 -10.810 1.00 1.30 C ATOM 356 C ARG A 20 7.925 -13.232 -11.677 1.00 31.45 C ATOM 357 O ARG A 20 9.065 -13.506 -11.301 1.00 41.33 O ATOM 358 CB ARG A 20 6.212 -14.976 -11.142 1.00 44.23 C ATOM 359 CG ARG A 20 6.890 -16.071 -10.335 1.00 73.32 C ATOM 360 CD ARG A 20 8.275 -16.388 -10.878 1.00 55.10 C ATOM 361 NE ARG A 20 8.673 -17.763 -10.592 1.00 22.41 N ATOM 362 CZ ARG A 20 9.920 -18.207 -10.709 1.00 50.40 C ATOM 363 NH1 ARG A 20 10.884 -17.387 -11.104 1.00 42.21 N ATOM 364 NH2 ARG A 20 10.204 -19.472 -10.430 1.00 64.32 N ATOM 0 H ARG A 20 4.777 -12.984 -11.357 1.00 1.20 H new ATOM 0 HA ARG A 20 7.019 -13.539 -9.764 1.00 1.30 H new ATOM 0 HB2 ARG A 20 5.137 -15.019 -10.966 1.00 44.23 H new ATOM 0 HB3 ARG A 20 6.369 -15.168 -12.203 1.00 44.23 H new ATOM 0 HG2 ARG A 20 6.969 -15.761 -9.293 1.00 73.32 H new ATOM 0 HG3 ARG A 20 6.276 -16.971 -10.354 1.00 73.32 H new ATOM 0 HD2 ARG A 20 8.288 -16.223 -11.955 1.00 55.10 H new ATOM 0 HD3 ARG A 20 9.001 -15.702 -10.442 1.00 55.10 H new ATOM 0 HE ARG A 20 7.955 -18.419 -10.286 1.00 22.41 H new ATOM 0 HH11 ARG A 20 10.669 -16.413 -11.319 1.00 42.21 H new ATOM 0 HH12 ARG A 20 11.841 -17.730 -11.193 1.00 42.21 H new ATOM 0 HH21 ARG A 20 9.465 -20.105 -10.125 1.00 64.32 H new ATOM 0 HH22 ARG A 20 11.162 -19.812 -10.520 1.00 64.32 H new ATOM 378 N ARG A 21 7.668 -12.638 -12.837 1.00 12.31 N ATOM 379 CA ARG A 21 8.735 -12.265 -13.757 1.00 42.14 C ATOM 380 C ARG A 21 9.234 -10.852 -13.468 1.00 31.21 C ATOM 381 O ARG A 21 10.408 -10.545 -13.669 1.00 10.34 O ATOM 382 CB ARG A 21 8.246 -12.358 -15.204 1.00 30.22 C ATOM 383 CG ARG A 21 7.104 -11.407 -15.523 1.00 43.12 C ATOM 384 CD ARG A 21 6.615 -11.584 -16.952 1.00 51.11 C ATOM 385 NE ARG A 21 5.303 -12.223 -17.006 1.00 31.20 N ATOM 386 CZ ARG A 21 4.561 -12.287 -18.106 1.00 41.10 C ATOM 387 NH1 ARG A 21 5.000 -11.753 -19.238 1.00 23.44 N ATOM 388 NH2 ARG A 21 3.377 -12.886 -18.076 1.00 3.33 N ATOM 0 H ARG A 21 6.730 -12.405 -13.162 1.00 12.31 H new ATOM 0 HA ARG A 21 9.562 -12.960 -13.614 1.00 42.14 H new ATOM 0 HB2 ARG A 21 9.080 -12.149 -15.874 1.00 30.22 H new ATOM 0 HB3 ARG A 21 7.924 -13.380 -15.405 1.00 30.22 H new ATOM 0 HG2 ARG A 21 6.280 -11.581 -14.831 1.00 43.12 H new ATOM 0 HG3 ARG A 21 7.433 -10.379 -15.375 1.00 43.12 H new ATOM 0 HD2 ARG A 21 6.565 -10.611 -17.441 1.00 51.11 H new ATOM 0 HD3 ARG A 21 7.334 -12.184 -17.509 1.00 51.11 H new ATOM 0 HE ARG A 21 4.936 -12.643 -16.152 1.00 31.20 H new ATOM 0 HH11 ARG A 21 5.909 -11.292 -19.265 1.00 23.44 H new ATOM 0 HH12 ARG A 21 4.428 -11.804 -20.081 1.00 23.44 H new ATOM 0 HH21 ARG A 21 3.036 -13.298 -17.208 1.00 3.33 H new ATOM 0 HH22 ARG A 21 2.808 -12.934 -18.921 1.00 3.33 H new ATOM 402 N ASN A 22 8.333 -9.997 -12.996 1.00 34.13 N ATOM 403 CA ASN A 22 8.681 -8.617 -12.680 1.00 12.43 C ATOM 404 C ASN A 22 9.767 -8.561 -11.609 1.00 54.24 C ATOM 405 O ASN A 22 10.605 -7.659 -11.607 1.00 22.41 O ATOM 406 CB ASN A 22 7.443 -7.852 -12.207 1.00 32.04 C ATOM 407 CG ASN A 22 7.003 -6.793 -13.199 1.00 72.22 C ATOM 408 OD1 ASN A 22 7.779 -5.721 -13.303 1.00 54.50 O flip ATOM 409 ND2 ASN A 22 5.978 -6.939 -13.865 1.00 12.44 N flip ATOM 0 H ASN A 22 7.356 -10.236 -12.824 1.00 34.13 H new ATOM 0 HA ASN A 22 9.065 -8.149 -13.586 1.00 12.43 H new ATOM 0 HB2 ASN A 22 6.626 -8.555 -12.044 1.00 32.04 H new ATOM 0 HB3 ASN A 22 7.655 -7.381 -11.247 1.00 32.04 H new ATOM 0 HD21 ASN A 22 5.412 -7.780 -13.752 1.00 12.44 H new ATOM 0 HD22 ASN A 22 5.695 -6.219 -14.530 1.00 12.44 H new ATOM 416 N PHE A 23 9.745 -9.531 -10.701 1.00 51.32 N ATOM 417 CA PHE A 23 10.727 -9.592 -9.625 1.00 30.40 C ATOM 418 C PHE A 23 12.142 -9.702 -10.186 1.00 10.05 C ATOM 419 O PHE A 23 13.110 -9.300 -9.541 1.00 54.52 O ATOM 420 CB PHE A 23 10.436 -10.782 -8.708 1.00 20.20 C ATOM 421 CG PHE A 23 9.838 -10.389 -7.387 1.00 70.15 C ATOM 422 CD1 PHE A 23 10.548 -10.564 -6.211 1.00 20.33 C ATOM 423 CD2 PHE A 23 8.565 -9.845 -7.323 1.00 4.30 C ATOM 424 CE1 PHE A 23 10.001 -10.203 -4.994 1.00 32.32 C ATOM 425 CE2 PHE A 23 8.013 -9.481 -6.109 1.00 62.42 C ATOM 426 CZ PHE A 23 8.731 -9.662 -4.943 1.00 62.11 C ATOM 0 H PHE A 23 9.058 -10.285 -10.689 1.00 51.32 H new ATOM 0 HA PHE A 23 10.655 -8.670 -9.047 1.00 30.40 H new ATOM 0 HB2 PHE A 23 9.756 -11.465 -9.217 1.00 20.20 H new ATOM 0 HB3 PHE A 23 11.362 -11.329 -8.530 1.00 20.20 H new ATOM 0 HD1 PHE A 23 11.541 -10.988 -6.245 1.00 20.33 H new ATOM 0 HD2 PHE A 23 7.998 -9.704 -8.231 1.00 4.30 H new ATOM 0 HE1 PHE A 23 10.566 -10.344 -4.084 1.00 32.32 H new ATOM 0 HE2 PHE A 23 7.021 -9.055 -6.072 1.00 62.42 H new ATOM 0 HZ PHE A 23 8.300 -9.381 -3.993 1.00 62.11 H new ATOM 436 N GLY A 24 12.254 -10.251 -11.391 1.00 53.14 N ATOM 437 CA GLY A 24 13.553 -10.405 -12.019 1.00 2.11 C ATOM 438 C GLY A 24 14.296 -9.089 -12.144 1.00 71.44 C ATOM 439 O GLY A 24 15.526 -9.065 -12.192 1.00 70.14 O ATOM 0 H GLY A 24 11.468 -10.592 -11.944 1.00 53.14 H new ATOM 0 HA2 GLY A 24 14.154 -11.104 -11.437 1.00 2.11 H new ATOM 0 HA3 GLY A 24 13.425 -10.842 -13.009 1.00 2.11 H new ATOM 443 N TYR A 25 13.548 -7.993 -12.199 1.00 43.15 N ATOM 444 CA TYR A 25 14.143 -6.668 -12.325 1.00 3.44 C ATOM 445 C TYR A 25 14.647 -6.167 -10.974 1.00 41.14 C ATOM 446 O TYR A 25 15.568 -5.352 -10.904 1.00 52.03 O ATOM 447 CB TYR A 25 13.126 -5.681 -12.900 1.00 13.14 C ATOM 448 CG TYR A 25 13.109 -5.640 -14.411 1.00 31.30 C ATOM 449 CD1 TYR A 25 13.155 -4.431 -15.093 1.00 50.24 C ATOM 450 CD2 TYR A 25 13.046 -6.811 -15.157 1.00 12.04 C ATOM 451 CE1 TYR A 25 13.139 -4.389 -16.474 1.00 41.42 C ATOM 452 CE2 TYR A 25 13.031 -6.778 -16.537 1.00 60.45 C ATOM 453 CZ TYR A 25 13.078 -5.565 -17.192 1.00 14.04 C ATOM 454 OH TYR A 25 13.062 -5.528 -18.567 1.00 74.21 O ATOM 0 H TYR A 25 12.529 -7.996 -12.158 1.00 43.15 H new ATOM 0 HA TYR A 25 14.992 -6.742 -13.005 1.00 3.44 H new ATOM 0 HB2 TYR A 25 12.132 -5.947 -12.541 1.00 13.14 H new ATOM 0 HB3 TYR A 25 13.346 -4.683 -12.520 1.00 13.14 H new ATOM 0 HD1 TYR A 25 13.204 -3.508 -14.534 1.00 50.24 H new ATOM 0 HD2 TYR A 25 13.008 -7.763 -14.648 1.00 12.04 H new ATOM 0 HE1 TYR A 25 13.174 -3.440 -16.989 1.00 41.42 H new ATOM 0 HE2 TYR A 25 12.983 -7.698 -17.101 1.00 60.45 H new ATOM 0 HH TYR A 25 13.018 -6.442 -18.918 1.00 74.21 H new ATOM 464 N THR A 26 14.037 -6.661 -9.902 1.00 33.51 N ATOM 465 CA THR A 26 14.421 -6.265 -8.553 1.00 62.51 C ATOM 466 C THR A 26 15.511 -7.178 -8.002 1.00 12.03 C ATOM 467 O THR A 26 16.362 -6.746 -7.223 1.00 52.31 O ATOM 468 CB THR A 26 13.215 -6.288 -7.595 1.00 70.54 C ATOM 469 OG1 THR A 26 12.218 -7.193 -8.085 1.00 3.15 O ATOM 470 CG2 THR A 26 12.616 -4.898 -7.446 1.00 71.12 C ATOM 0 H THR A 26 13.274 -7.337 -9.942 1.00 33.51 H new ATOM 0 HA THR A 26 14.803 -5.246 -8.619 1.00 62.51 H new ATOM 0 HB THR A 26 13.561 -6.624 -6.617 1.00 70.54 H new ATOM 0 HG1 THR A 26 12.653 -7.990 -8.455 1.00 3.15 H new ATOM 0 HG21 THR A 26 11.766 -4.939 -6.765 1.00 71.12 H new ATOM 0 HG22 THR A 26 13.369 -4.218 -7.046 1.00 71.12 H new ATOM 0 HG23 THR A 26 12.284 -4.539 -8.420 1.00 71.12 H new ATOM 478 N LEU A 27 15.480 -8.442 -8.410 1.00 41.30 N ATOM 479 CA LEU A 27 16.467 -9.416 -7.957 1.00 74.31 C ATOM 480 C LEU A 27 17.377 -9.842 -9.104 1.00 64.50 C ATOM 481 O LEU A 27 17.908 -10.953 -9.108 1.00 63.23 O ATOM 482 CB LEU A 27 15.768 -10.641 -7.364 1.00 13.23 C ATOM 483 CG LEU A 27 14.969 -10.402 -6.082 1.00 20.22 C ATOM 484 CD1 LEU A 27 14.383 -11.708 -5.567 1.00 50.22 C ATOM 485 CD2 LEU A 27 15.846 -9.754 -5.020 1.00 54.12 C ATOM 0 H LEU A 27 14.783 -8.816 -9.053 1.00 41.30 H new ATOM 0 HA LEU A 27 17.079 -8.946 -7.187 1.00 74.31 H new ATOM 0 HB2 LEU A 27 15.095 -11.050 -8.117 1.00 13.23 H new ATOM 0 HB3 LEU A 27 16.521 -11.402 -7.162 1.00 13.23 H new ATOM 0 HG LEU A 27 14.147 -9.723 -6.310 1.00 20.22 H new ATOM 0 HD11 LEU A 27 13.818 -11.518 -4.654 1.00 50.22 H new ATOM 0 HD12 LEU A 27 13.721 -12.133 -6.322 1.00 50.22 H new ATOM 0 HD13 LEU A 27 15.189 -12.410 -5.355 1.00 50.22 H new ATOM 0 HD21 LEU A 27 15.261 -9.591 -4.115 1.00 54.12 H new ATOM 0 HD22 LEU A 27 16.688 -10.408 -4.795 1.00 54.12 H new ATOM 0 HD23 LEU A 27 16.217 -8.798 -5.389 1.00 54.12 H new ATOM 497 N ARG A 28 17.555 -8.952 -10.074 1.00 41.50 N ATOM 498 CA ARG A 28 18.403 -9.235 -11.226 1.00 33.01 C ATOM 499 C ARG A 28 19.798 -9.663 -10.782 1.00 5.23 C ATOM 500 O ARG A 28 20.646 -10.003 -11.607 1.00 70.12 O ATOM 501 CB ARG A 28 18.498 -8.005 -12.131 1.00 23.24 C ATOM 502 CG ARG A 28 19.238 -6.839 -11.496 1.00 41.44 C ATOM 503 CD ARG A 28 19.273 -5.632 -12.421 1.00 52.03 C ATOM 504 NE ARG A 28 20.488 -5.597 -13.230 1.00 61.23 N ATOM 505 CZ ARG A 28 20.789 -4.606 -14.062 1.00 62.21 C ATOM 506 NH1 ARG A 28 19.968 -3.574 -14.193 1.00 53.23 N ATOM 507 NH2 ARG A 28 21.914 -4.646 -14.764 1.00 63.53 N ATOM 0 H ARG A 28 17.123 -8.028 -10.085 1.00 41.50 H new ATOM 0 HA ARG A 28 17.952 -10.054 -11.785 1.00 33.01 H new ATOM 0 HB2 ARG A 28 19.001 -8.283 -13.057 1.00 23.24 H new ATOM 0 HB3 ARG A 28 17.492 -7.683 -12.400 1.00 23.24 H new ATOM 0 HG2 ARG A 28 18.754 -6.566 -10.558 1.00 41.44 H new ATOM 0 HG3 ARG A 28 20.256 -7.142 -11.252 1.00 41.44 H new ATOM 0 HD2 ARG A 28 18.402 -5.652 -13.076 1.00 52.03 H new ATOM 0 HD3 ARG A 28 19.206 -4.719 -11.829 1.00 52.03 H new ATOM 0 HE ARG A 28 21.142 -6.376 -13.152 1.00 61.23 H new ATOM 0 HH11 ARG A 28 19.103 -3.539 -13.654 1.00 53.23 H new ATOM 0 HH12 ARG A 28 20.202 -2.814 -14.832 1.00 53.23 H new ATOM 0 HH21 ARG A 28 22.549 -5.438 -14.665 1.00 63.53 H new ATOM 0 HH22 ARG A 28 22.144 -3.885 -15.403 1.00 63.53 H new