USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 131 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 28 HIS : no HD1:sc= 0 X(o=-0.14,f=-0.14) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.139 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 10:sc= 0.23 USER MOD Single : A 22 THR OG1 : rot -160:sc= 1.42 USER MOD Single : A 24 GLN : amide:sc= -0.509 X(o=-0.51,f=-0.055) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0747 K(o=-0.075,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.147 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -4.587 -16.538 -1.403 1.00 13.14 N ATOM 234 CA ARG A 17 -4.899 -16.241 -2.795 1.00 74.00 C ATOM 235 C ARG A 17 -5.902 -15.095 -2.894 1.00 52.42 C ATOM 236 O ARG A 17 -5.586 -14.023 -3.411 1.00 15.33 O ATOM 237 CB ARG A 17 -5.459 -17.484 -3.491 1.00 1.52 C ATOM 238 CG ARG A 17 -4.908 -17.696 -4.891 1.00 54.34 C ATOM 239 CD ARG A 17 -5.253 -16.532 -5.808 1.00 72.11 C ATOM 240 NE ARG A 17 -5.527 -16.974 -7.173 1.00 3.44 N ATOM 241 CZ ARG A 17 -4.577 -17.244 -8.062 1.00 31.23 C ATOM 242 NH1 ARG A 17 -3.300 -17.119 -7.731 1.00 33.22 N ATOM 243 NH2 ARG A 17 -4.906 -17.640 -9.285 1.00 44.30 N ATOM 0 HA ARG A 17 -3.977 -15.939 -3.292 1.00 74.00 H new ATOM 0 HB2 ARG A 17 -5.235 -18.362 -2.885 1.00 1.52 H new ATOM 0 HB3 ARG A 17 -6.545 -17.402 -3.545 1.00 1.52 H new ATOM 0 HG2 ARG A 17 -3.826 -17.814 -4.843 1.00 54.34 H new ATOM 0 HG3 ARG A 17 -5.312 -18.620 -5.306 1.00 54.34 H new ATOM 0 HD2 ARG A 17 -6.124 -16.007 -5.415 1.00 72.11 H new ATOM 0 HD3 ARG A 17 -4.428 -15.820 -5.816 1.00 72.11 H new ATOM 0 HE ARG A 17 -6.500 -17.081 -7.459 1.00 3.44 H new ATOM 0 HH11 ARG A 17 -3.044 -16.815 -6.792 1.00 33.22 H new ATOM 0 HH12 ARG A 17 -2.573 -17.327 -8.416 1.00 33.22 H new ATOM 0 HH21 ARG A 17 -5.888 -17.737 -9.543 1.00 44.30 H new ATOM 0 HH22 ARG A 17 -4.177 -17.847 -9.967 1.00 44.30 H new ATOM 254 N PHE A 18 -7.113 -15.329 -2.396 1.00 64.01 N ATOM 255 CA PHE A 18 -8.162 -14.317 -2.431 1.00 2.10 C ATOM 256 C PHE A 18 -8.843 -14.194 -1.070 1.00 43.11 C ATOM 257 O PHE A 18 -8.999 -15.179 -0.351 1.00 73.03 O ATOM 258 CB PHE A 18 -9.197 -14.662 -3.502 1.00 55.44 C ATOM 259 CG PHE A 18 -8.845 -14.140 -4.867 1.00 34.43 C ATOM 260 CD1 PHE A 18 -8.622 -12.788 -5.069 1.00 74.32 C ATOM 261 CD2 PHE A 18 -8.739 -15.003 -5.946 1.00 0.00 C ATOM 262 CE1 PHE A 18 -8.298 -12.305 -6.323 1.00 5.31 C ATOM 263 CE2 PHE A 18 -8.414 -14.525 -7.202 1.00 70.41 C ATOM 264 CZ PHE A 18 -8.195 -13.175 -7.391 1.00 4.23 C ATOM 0 H PHE A 18 -7.391 -16.210 -1.964 1.00 64.01 H new ATOM 0 HA PHE A 18 -7.702 -13.360 -2.676 1.00 2.10 H new ATOM 0 HB2 PHE A 18 -9.308 -15.745 -3.553 1.00 55.44 H new ATOM 0 HB3 PHE A 18 -10.164 -14.257 -3.205 1.00 55.44 H new ATOM 0 HD1 PHE A 18 -8.702 -12.104 -4.237 1.00 74.32 H new ATOM 0 HD2 PHE A 18 -8.912 -16.060 -5.804 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.126 -11.249 -6.468 1.00 5.31 H new ATOM 0 HE2 PHE A 18 -8.331 -15.207 -8.035 1.00 70.41 H new ATOM 0 HZ PHE A 18 -7.944 -12.800 -8.372 1.00 4.23 H new ATOM 273 N GLY A 19 -9.244 -12.974 -0.725 1.00 32.34 N ATOM 274 CA GLY A 19 -9.902 -12.743 0.548 1.00 54.11 C ATOM 275 C GLY A 19 -9.194 -11.697 1.386 1.00 72.33 C ATOM 276 O GLY A 19 -9.197 -10.513 1.049 1.00 21.02 O ATOM 0 H GLY A 19 -9.125 -12.142 -1.304 1.00 32.34 H new ATOM 0 HA2 GLY A 19 -10.930 -12.427 0.370 1.00 54.11 H new ATOM 0 HA3 GLY A 19 -9.949 -13.679 1.104 1.00 54.11 H new ATOM 280 N THR A 20 -8.584 -12.136 2.483 1.00 2.50 N ATOM 281 CA THR A 20 -7.870 -11.229 3.373 1.00 2.34 C ATOM 282 C THR A 20 -6.759 -10.493 2.634 1.00 12.50 C ATOM 283 O THR A 20 -6.446 -9.344 2.946 1.00 3.24 O ATOM 284 CB THR A 20 -7.262 -11.982 4.571 1.00 21.24 C ATOM 285 OG1 THR A 20 -6.364 -11.124 5.285 1.00 14.44 O ATOM 286 CG2 THR A 20 -6.521 -13.227 4.108 1.00 22.43 C ATOM 0 H THR A 20 -8.570 -13.113 2.776 1.00 2.50 H new ATOM 0 HA THR A 20 -8.599 -10.506 3.739 1.00 2.34 H new ATOM 0 HB THR A 20 -8.075 -12.286 5.231 1.00 21.24 H new ATOM 0 HG1 THR A 20 -5.983 -11.610 6.046 1.00 14.44 H new ATOM 0 HG21 THR A 20 -6.100 -13.742 4.971 1.00 22.43 H new ATOM 0 HG22 THR A 20 -7.213 -13.891 3.591 1.00 22.43 H new ATOM 0 HG23 THR A 20 -5.718 -12.941 3.429 1.00 22.43 H new ATOM 294 N CYS A 21 -6.166 -11.161 1.650 1.00 3.12 N ATOM 295 CA CYS A 21 -5.090 -10.570 0.865 1.00 65.33 C ATOM 296 C CYS A 21 -5.068 -11.147 -0.548 1.00 2.21 C ATOM 297 O CYS A 21 -5.393 -12.316 -0.760 1.00 45.21 O ATOM 298 CB CYS A 21 -3.742 -10.811 1.546 1.00 23.43 C ATOM 299 SG CYS A 21 -3.045 -12.469 1.253 1.00 52.32 S ATOM 0 H CYS A 21 -6.413 -12.112 1.378 1.00 3.12 H new ATOM 0 HA CYS A 21 -5.269 -9.497 0.799 1.00 65.33 H new ATOM 0 HB2 CYS A 21 -3.031 -10.063 1.195 1.00 23.43 H new ATOM 0 HB3 CYS A 21 -3.858 -10.662 2.620 1.00 23.43 H new ATOM 0 HG CYS A 21 -3.737 -13.075 0.334 1.00 52.32 H new ATOM 303 N THR A 22 -4.682 -10.319 -1.513 1.00 42.33 N ATOM 304 CA THR A 22 -4.618 -10.744 -2.906 1.00 72.21 C ATOM 305 C THR A 22 -4.063 -9.637 -3.795 1.00 53.33 C ATOM 306 O THR A 22 -3.786 -8.532 -3.328 1.00 31.33 O ATOM 307 CB THR A 22 -6.005 -11.162 -3.430 1.00 43.13 C ATOM 308 OG1 THR A 22 -5.875 -11.799 -4.706 1.00 23.02 O ATOM 309 CG2 THR A 22 -6.923 -9.955 -3.551 1.00 71.24 C ATOM 0 H THR A 22 -4.409 -9.349 -1.355 1.00 42.33 H new ATOM 0 HA THR A 22 -3.949 -11.604 -2.943 1.00 72.21 H new ATOM 0 HB THR A 22 -6.443 -11.862 -2.718 1.00 43.13 H new ATOM 0 HG1 THR A 22 -6.738 -11.782 -5.169 1.00 23.02 H new ATOM 0 HG21 THR A 22 -7.897 -10.274 -3.923 1.00 71.24 H new ATOM 0 HG22 THR A 22 -7.043 -9.490 -2.573 1.00 71.24 H new ATOM 0 HG23 THR A 22 -6.488 -9.235 -4.244 1.00 71.24 H new ATOM 317 N VAL A 23 -3.905 -9.939 -5.080 1.00 40.40 N ATOM 318 CA VAL A 23 -3.386 -8.968 -6.036 1.00 22.44 C ATOM 319 C VAL A 23 -4.152 -7.652 -5.953 1.00 55.33 C ATOM 320 O VAL A 23 -3.591 -6.581 -6.182 1.00 73.14 O ATOM 321 CB VAL A 23 -3.461 -9.504 -7.477 1.00 63.02 C ATOM 322 CG1 VAL A 23 -2.768 -10.854 -7.582 1.00 5.31 C ATOM 323 CG2 VAL A 23 -4.908 -9.601 -7.934 1.00 41.53 C ATOM 0 H VAL A 23 -4.129 -10.849 -5.483 1.00 40.40 H new ATOM 0 HA VAL A 23 -2.342 -8.794 -5.776 1.00 22.44 H new ATOM 0 HB VAL A 23 -2.943 -8.805 -8.134 1.00 63.02 H new ATOM 0 HG11 VAL A 23 -2.831 -11.217 -8.608 1.00 5.31 H new ATOM 0 HG12 VAL A 23 -1.721 -10.748 -7.299 1.00 5.31 H new ATOM 0 HG13 VAL A 23 -3.254 -11.566 -6.915 1.00 5.31 H new ATOM 0 HG21 VAL A 23 -4.942 -9.982 -8.955 1.00 41.53 H new ATOM 0 HG22 VAL A 23 -5.453 -10.278 -7.276 1.00 41.53 H new ATOM 0 HG23 VAL A 23 -5.367 -8.613 -7.899 1.00 41.53 H new ATOM 333 N GLN A 24 -5.436 -7.742 -5.624 1.00 54.31 N ATOM 334 CA GLN A 24 -6.280 -6.558 -5.512 1.00 42.24 C ATOM 335 C GLN A 24 -5.871 -5.710 -4.313 1.00 42.50 C ATOM 336 O GLN A 24 -5.422 -4.573 -4.467 1.00 71.33 O ATOM 337 CB GLN A 24 -7.750 -6.963 -5.387 1.00 62.12 C ATOM 338 CG GLN A 24 -8.477 -7.033 -6.720 1.00 54.35 C ATOM 339 CD GLN A 24 -9.663 -7.978 -6.690 1.00 20.23 C ATOM 340 OE1 GLN A 24 -10.773 -7.611 -7.076 1.00 75.23 O ATOM 341 NE2 GLN A 24 -9.433 -9.202 -6.228 1.00 14.42 N ATOM 0 H GLN A 24 -5.915 -8.622 -5.430 1.00 54.31 H new ATOM 0 HA GLN A 24 -6.150 -5.963 -6.416 1.00 42.24 H new ATOM 0 HB2 GLN A 24 -7.810 -7.935 -4.898 1.00 62.12 H new ATOM 0 HB3 GLN A 24 -8.261 -6.249 -4.741 1.00 62.12 H new ATOM 0 HG2 GLN A 24 -8.819 -6.035 -6.996 1.00 54.35 H new ATOM 0 HG3 GLN A 24 -7.780 -7.356 -7.493 1.00 54.35 H new ATOM 0 HE21 GLN A 24 -8.497 -9.463 -5.919 1.00 14.42 H new ATOM 0 HE22 GLN A 24 -10.193 -9.881 -6.183 1.00 14.42 H new ATOM 348 N LYS A 25 -6.029 -6.267 -3.118 1.00 31.52 N ATOM 349 CA LYS A 25 -5.675 -5.564 -1.891 1.00 52.21 C ATOM 350 C LYS A 25 -4.245 -5.038 -1.959 1.00 11.12 C ATOM 351 O LYS A 25 -3.919 -4.016 -1.352 1.00 41.42 O ATOM 352 CB LYS A 25 -5.832 -6.490 -0.683 1.00 55.22 C ATOM 353 CG LYS A 25 -7.265 -6.608 -0.189 1.00 64.33 C ATOM 354 CD LYS A 25 -8.159 -7.264 -1.227 1.00 73.33 C ATOM 355 CE LYS A 25 -9.512 -7.637 -0.640 1.00 34.23 C ATOM 356 NZ LYS A 25 -10.364 -6.439 -0.403 1.00 63.11 N1+ ATOM 0 H LYS A 25 -6.401 -7.206 -2.973 1.00 31.52 H new ATOM 0 HA LYS A 25 -6.351 -4.716 -1.780 1.00 52.21 H new ATOM 0 HB2 LYS A 25 -5.464 -7.482 -0.946 1.00 55.22 H new ATOM 0 HB3 LYS A 25 -5.205 -6.123 0.130 1.00 55.22 H new ATOM 0 HG2 LYS A 25 -7.287 -7.191 0.732 1.00 64.33 H new ATOM 0 HG3 LYS A 25 -7.651 -5.617 0.051 1.00 64.33 H new ATOM 0 HD2 LYS A 25 -8.301 -6.585 -2.068 1.00 73.33 H new ATOM 0 HD3 LYS A 25 -7.671 -8.157 -1.617 1.00 73.33 H new ATOM 0 HE2 LYS A 25 -10.026 -8.320 -1.317 1.00 34.23 H new ATOM 0 HE3 LYS A 25 -9.366 -8.170 0.299 1.00 34.23 H new ATOM 0 HZ1 LYS A 25 -11.277 -6.736 -0.003 1.00 63.11 H new ATOM 0 HZ2 LYS A 25 -9.886 -5.799 0.263 1.00 63.11 H new ATOM 0 HZ3 LYS A 25 -10.525 -5.944 -1.303 1.00 63.11 H new ATOM 366 N LEU A 26 -3.396 -5.740 -2.700 1.00 21.24 N ATOM 367 CA LEU A 26 -2.000 -5.343 -2.848 1.00 12.11 C ATOM 368 C LEU A 26 -1.862 -4.198 -3.847 1.00 73.22 C ATOM 369 O LEU A 26 -1.237 -3.180 -3.557 1.00 11.44 O ATOM 370 CB LEU A 26 -1.155 -6.535 -3.301 1.00 1.20 C ATOM 371 CG LEU A 26 0.290 -6.223 -3.695 1.00 34.42 C ATOM 372 CD1 LEU A 26 1.112 -5.865 -2.466 1.00 73.50 C ATOM 373 CD2 LEU A 26 0.909 -7.403 -4.428 1.00 72.42 C ATOM 0 H LEU A 26 -3.649 -6.587 -3.208 1.00 21.24 H new ATOM 0 HA LEU A 26 -1.641 -4.999 -1.878 1.00 12.11 H new ATOM 0 HB2 LEU A 26 -1.140 -7.271 -2.497 1.00 1.20 H new ATOM 0 HB3 LEU A 26 -1.650 -7.003 -4.152 1.00 1.20 H new ATOM 0 HG LEU A 26 0.287 -5.365 -4.367 1.00 34.42 H new ATOM 0 HD11 LEU A 26 2.137 -5.646 -2.765 1.00 73.50 H new ATOM 0 HD12 LEU A 26 0.680 -4.989 -1.982 1.00 73.50 H new ATOM 0 HD13 LEU A 26 1.108 -6.703 -1.769 1.00 73.50 H new ATOM 0 HD21 LEU A 26 1.937 -7.163 -4.701 1.00 72.42 H new ATOM 0 HD22 LEU A 26 0.900 -8.279 -3.780 1.00 72.42 H new ATOM 0 HD23 LEU A 26 0.334 -7.613 -5.330 1.00 72.42 H new ATOM 384 N ALA A 27 -2.454 -4.374 -5.025 1.00 0.20 N ATOM 385 CA ALA A 27 -2.401 -3.354 -6.065 1.00 74.55 C ATOM 386 C ALA A 27 -2.979 -2.034 -5.569 1.00 5.24 C ATOM 387 O ALA A 27 -2.706 -0.974 -6.135 1.00 41.31 O ATOM 388 CB ALA A 27 -3.146 -3.826 -7.305 1.00 13.33 C ATOM 0 H ALA A 27 -2.975 -5.212 -5.282 1.00 0.20 H new ATOM 0 HA ALA A 27 -1.355 -3.188 -6.324 1.00 74.55 H new ATOM 0 HB1 ALA A 27 -3.098 -3.055 -8.074 1.00 13.33 H new ATOM 0 HB2 ALA A 27 -2.686 -4.740 -7.680 1.00 13.33 H new ATOM 0 HB3 ALA A 27 -4.188 -4.021 -7.051 1.00 13.33 H new ATOM 394 N HIS A 28 -3.778 -2.103 -4.509 1.00 4.12 N ATOM 395 CA HIS A 28 -4.393 -0.911 -3.936 1.00 70.22 C ATOM 396 C HIS A 28 -3.345 0.161 -3.653 1.00 63.55 C ATOM 397 O HIS A 28 -3.643 1.354 -3.670 1.00 74.24 O ATOM 398 CB HIS A 28 -5.139 -1.264 -2.649 1.00 63.33 C ATOM 399 CG HIS A 28 -6.606 -0.970 -2.707 1.00 10.12 C ATOM 400 ND1 HIS A 28 -7.184 0.103 -2.060 1.00 71.44 N ATOM 401 CD2 HIS A 28 -7.614 -1.613 -3.340 1.00 75.44 C ATOM 402 CE1 HIS A 28 -8.484 0.105 -2.292 1.00 75.45 C ATOM 403 NE2 HIS A 28 -8.771 -0.926 -3.067 1.00 34.22 N ATOM 0 H HIS A 28 -4.015 -2.972 -4.030 1.00 4.12 H new ATOM 0 HA HIS A 28 -5.103 -0.516 -4.662 1.00 70.22 H new ATOM 0 HB2 HIS A 28 -4.997 -2.324 -2.436 1.00 63.33 H new ATOM 0 HB3 HIS A 28 -4.698 -0.710 -1.820 1.00 63.33 H new ATOM 0 HD2 HIS A 28 -7.525 -2.502 -3.947 1.00 75.44 H new ATOM 0 HE1 HIS A 28 -9.192 0.827 -1.913 1.00 75.45 H new ATOM 0 HE2 HIS A 28 -9.701 -1.172 -3.407 1.00 34.22 H new ATOM 410 N GLN A 29 -2.116 -0.275 -3.392 1.00 30.04 N ATOM 411 CA GLN A 29 -1.024 0.647 -3.104 1.00 0.22 C ATOM 412 C GLN A 29 -0.149 0.855 -4.334 1.00 44.23 C ATOM 413 O GLN A 29 0.578 1.846 -4.431 1.00 34.55 O ATOM 414 CB GLN A 29 -0.178 0.121 -1.943 1.00 3.11 C ATOM 415 CG GLN A 29 0.450 -1.236 -2.214 1.00 72.21 C ATOM 416 CD GLN A 29 1.784 -1.413 -1.516 1.00 42.35 C ATOM 417 OE1 GLN A 29 2.842 -1.302 -2.136 1.00 52.23 O ATOM 418 NE2 GLN A 29 1.741 -1.689 -0.218 1.00 1.41 N ATOM 0 H GLN A 29 -1.852 -1.260 -3.374 1.00 30.04 H new ATOM 0 HA GLN A 29 -1.456 1.607 -2.823 1.00 0.22 H new ATOM 0 HB2 GLN A 29 0.611 0.840 -1.725 1.00 3.11 H new ATOM 0 HB3 GLN A 29 -0.802 0.052 -1.052 1.00 3.11 H new ATOM 0 HG2 GLN A 29 -0.233 -2.020 -1.887 1.00 72.21 H new ATOM 0 HG3 GLN A 29 0.587 -1.360 -3.288 1.00 72.21 H new ATOM 0 HE21 GLN A 29 0.842 -1.772 0.256 1.00 1.41 H new ATOM 0 HE22 GLN A 29 2.607 -1.818 0.305 1.00 1.41 H new ATOM 425 N ILE A 30 -0.221 -0.084 -5.272 1.00 13.41 N ATOM 426 CA ILE A 30 0.565 -0.001 -6.497 1.00 33.54 C ATOM 427 C ILE A 30 0.333 1.325 -7.212 1.00 71.20 C ATOM 428 O ILE A 30 1.238 1.867 -7.848 1.00 75.20 O ATOM 429 CB ILE A 30 0.230 -1.156 -7.459 1.00 13.13 C ATOM 430 CG1 ILE A 30 1.106 -2.373 -7.155 1.00 44.11 C ATOM 431 CG2 ILE A 30 0.412 -0.712 -8.903 1.00 65.52 C ATOM 432 CD1 ILE A 30 1.228 -2.677 -5.678 1.00 11.55 C ATOM 0 H ILE A 30 -0.815 -0.910 -5.207 1.00 13.41 H new ATOM 0 HA ILE A 30 1.613 -0.074 -6.205 1.00 33.54 H new ATOM 0 HB ILE A 30 -0.813 -1.438 -7.315 1.00 13.13 H new ATOM 0 HG12 ILE A 30 0.693 -3.244 -7.664 1.00 44.11 H new ATOM 0 HG13 ILE A 30 2.101 -2.206 -7.567 1.00 44.11 H new ATOM 0 HG21 ILE A 30 0.172 -1.539 -9.571 1.00 65.52 H new ATOM 0 HG22 ILE A 30 -0.251 0.128 -9.112 1.00 65.52 H new ATOM 0 HG23 ILE A 30 1.446 -0.406 -9.062 1.00 65.52 H new ATOM 0 HD11 ILE A 30 1.863 -3.552 -5.538 1.00 11.55 H new ATOM 0 HD12 ILE A 30 1.670 -1.822 -5.166 1.00 11.55 H new ATOM 0 HD13 ILE A 30 0.239 -2.876 -5.265 1.00 11.55 H new ATOM 443 N TYR A 31 -0.885 1.844 -7.101 1.00 11.42 N ATOM 444 CA TYR A 31 -1.237 3.109 -7.738 1.00 32.50 C ATOM 445 C TYR A 31 -1.366 4.222 -6.703 1.00 13.24 C ATOM 446 O TYR A 31 -1.935 5.278 -6.980 1.00 45.04 O ATOM 447 CB TYR A 31 -2.547 2.964 -8.515 1.00 53.40 C ATOM 448 CG TYR A 31 -3.693 2.439 -7.679 1.00 3.44 C ATOM 449 CD1 TYR A 31 -4.409 3.283 -6.840 1.00 35.24 C ATOM 450 CD2 TYR A 31 -4.058 1.100 -7.730 1.00 13.20 C ATOM 451 CE1 TYR A 31 -5.456 2.808 -6.073 1.00 12.20 C ATOM 452 CE2 TYR A 31 -5.105 0.617 -6.969 1.00 75.43 C ATOM 453 CZ TYR A 31 -5.801 1.474 -6.142 1.00 62.32 C ATOM 454 OH TYR A 31 -6.843 0.997 -5.382 1.00 15.01 O ATOM 0 H TYR A 31 -1.644 1.409 -6.577 1.00 11.42 H new ATOM 0 HA TYR A 31 -0.438 3.374 -8.431 1.00 32.50 H new ATOM 0 HB2 TYR A 31 -2.824 3.934 -8.928 1.00 53.40 H new ATOM 0 HB3 TYR A 31 -2.387 2.293 -9.359 1.00 53.40 H new ATOM 0 HD1 TYR A 31 -4.143 4.328 -6.786 1.00 35.24 H new ATOM 0 HD2 TYR A 31 -3.515 0.425 -8.375 1.00 13.20 H new ATOM 0 HE1 TYR A 31 -6.001 3.477 -5.424 1.00 12.20 H new ATOM 0 HE2 TYR A 31 -5.377 -0.427 -7.021 1.00 75.43 H new ATOM 0 HH TYR A 31 -7.113 0.115 -5.713 1.00 15.01 H new ATOM 463 N GLN A 32 -0.835 3.977 -5.510 1.00 41.21 N ATOM 464 CA GLN A 32 -0.891 4.958 -4.433 1.00 23.54 C ATOM 465 C GLN A 32 0.399 5.771 -4.370 1.00 34.41 C ATOM 466 O GLN A 32 0.388 6.943 -3.991 1.00 73.32 O ATOM 467 CB GLN A 32 -1.136 4.263 -3.092 1.00 64.14 C ATOM 468 CG GLN A 32 -2.596 3.922 -2.842 1.00 23.11 C ATOM 469 CD GLN A 32 -3.390 5.106 -2.326 1.00 50.23 C ATOM 470 OE1 GLN A 32 -2.833 6.167 -2.044 1.00 12.12 O ATOM 471 NE2 GLN A 32 -4.700 4.930 -2.202 1.00 31.23 N ATOM 0 H GLN A 32 -0.361 3.108 -5.265 1.00 41.21 H new ATOM 0 HA GLN A 32 -1.718 5.638 -4.638 1.00 23.54 H new ATOM 0 HB2 GLN A 32 -0.546 3.347 -3.053 1.00 64.14 H new ATOM 0 HB3 GLN A 32 -0.779 4.907 -2.288 1.00 64.14 H new ATOM 0 HG2 GLN A 32 -3.045 3.563 -3.768 1.00 23.11 H new ATOM 0 HG3 GLN A 32 -2.657 3.106 -2.121 1.00 23.11 H new ATOM 0 HE21 GLN A 32 -5.120 4.033 -2.448 1.00 31.23 H new ATOM 0 HE22 GLN A 32 -5.287 5.691 -1.861 1.00 31.23 H new ATOM 478 N PHE A 33 1.507 5.141 -4.743 1.00 44.53 N ATOM 479 CA PHE A 33 2.805 5.806 -4.727 1.00 62.23 C ATOM 480 C PHE A 33 3.086 6.484 -6.066 1.00 21.22 C ATOM 481 O PHE A 33 4.061 7.222 -6.209 1.00 22.14 O ATOM 482 CB PHE A 33 3.914 4.799 -4.411 1.00 50.42 C ATOM 483 CG PHE A 33 4.194 3.844 -5.536 1.00 41.12 C ATOM 484 CD1 PHE A 33 5.064 4.193 -6.558 1.00 75.44 C ATOM 485 CD2 PHE A 33 3.589 2.598 -5.572 1.00 65.14 C ATOM 486 CE1 PHE A 33 5.323 3.314 -7.594 1.00 2.44 C ATOM 487 CE2 PHE A 33 3.845 1.717 -6.606 1.00 23.13 C ATOM 488 CZ PHE A 33 4.714 2.075 -7.618 1.00 13.14 C ATOM 0 H PHE A 33 1.533 4.172 -5.060 1.00 44.53 H new ATOM 0 HA PHE A 33 2.784 6.570 -3.950 1.00 62.23 H new ATOM 0 HB2 PHE A 33 4.828 5.341 -4.169 1.00 50.42 H new ATOM 0 HB3 PHE A 33 3.636 4.231 -3.523 1.00 50.42 H new ATOM 0 HD1 PHE A 33 5.544 5.160 -6.545 1.00 75.44 H new ATOM 0 HD2 PHE A 33 2.909 2.312 -4.783 1.00 65.14 H new ATOM 0 HE1 PHE A 33 6.002 3.597 -8.385 1.00 2.44 H new ATOM 0 HE2 PHE A 33 3.366 0.749 -6.622 1.00 23.13 H new ATOM 0 HZ PHE A 33 4.917 1.388 -8.426 1.00 13.14 H new ATOM 497 N THR A 34 2.223 6.228 -7.044 1.00 20.42 N ATOM 498 CA THR A 34 2.377 6.811 -8.371 1.00 54.01 C ATOM 499 C THR A 34 1.131 7.591 -8.776 1.00 25.12 C ATOM 500 O THR A 34 1.167 8.816 -8.896 1.00 12.52 O ATOM 501 CB THR A 34 2.658 5.730 -9.430 1.00 63.24 C ATOM 502 OG1 THR A 34 2.019 6.075 -10.665 1.00 21.34 O ATOM 503 CG2 THR A 34 2.165 4.370 -8.960 1.00 61.13 C ATOM 0 H THR A 34 1.410 5.621 -6.942 1.00 20.42 H new ATOM 0 HA THR A 34 3.228 7.490 -8.321 1.00 54.01 H new ATOM 0 HB THR A 34 3.736 5.675 -9.583 1.00 63.24 H new ATOM 0 HG1 THR A 34 2.204 5.383 -11.334 1.00 21.34 H new ATOM 0 HG21 THR A 34 2.375 3.623 -9.725 1.00 61.13 H new ATOM 0 HG22 THR A 34 2.676 4.097 -8.037 1.00 61.13 H new ATOM 0 HG23 THR A 34 1.091 4.414 -8.781 1.00 61.13 H new ATOM 511 N ASP A 35 0.033 6.875 -8.985 1.00 13.11 N ATOM 512 CA ASP A 35 -1.225 7.502 -9.375 1.00 51.45 C ATOM 513 C ASP A 35 -1.026 8.418 -10.578 1.00 50.20 C ATOM 514 O ASP A 35 -0.767 9.612 -10.427 1.00 52.22 O ATOM 515 CB ASP A 35 -1.808 8.296 -8.205 1.00 55.43 C ATOM 516 CG ASP A 35 -3.300 8.531 -8.352 1.00 23.21 C ATOM 517 OD1 ASP A 35 -4.025 7.563 -8.662 1.00 70.14 O ATOM 518 OD2 ASP A 35 -3.740 9.683 -8.156 1.00 53.31 O ATOM 0 H ASP A 35 -0.012 5.860 -8.891 1.00 13.11 H new ATOM 0 HA ASP A 35 -1.924 6.713 -9.653 1.00 51.45 H new ATOM 0 HB2 ASP A 35 -1.617 7.760 -7.275 1.00 55.43 H new ATOM 0 HB3 ASP A 35 -1.297 9.256 -8.131 1.00 55.43 H new