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= -0.0766 X(o=-0.21,f=-0.13) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.134 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -0.164 USER MOD Single : A 22 THR OG1 : rot -176:sc= 1.15 USER MOD Single : A 24 GLN : amide:sc= -0.0583 X(o=-0.058,f=-0.48) 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= -0.0966 K(o=-0.097,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -3.770 -15.914 -1.654 1.00 42.41 N ATOM 234 CA ARG A 17 -4.473 -15.923 -2.931 1.00 44.24 C ATOM 235 C ARG A 17 -5.690 -15.004 -2.890 1.00 4.13 C ATOM 236 O ARG A 17 -5.826 -14.099 -3.713 1.00 13.23 O ATOM 237 CB ARG A 17 -4.906 -17.346 -3.289 1.00 20.02 C ATOM 238 CG ARG A 17 -4.522 -17.764 -4.698 1.00 65.22 C ATOM 239 CD ARG A 17 -5.101 -16.818 -5.738 1.00 22.30 C ATOM 240 NE ARG A 17 -4.842 -17.276 -7.100 1.00 35.42 N ATOM 241 CZ ARG A 17 -5.489 -18.286 -7.671 1.00 75.52 C ATOM 242 NH1 ARG A 17 -6.429 -18.939 -7.001 1.00 12.42 N ATOM 243 NH2 ARG A 17 -5.198 -18.645 -8.914 1.00 51.11 N ATOM 0 HA ARG A 17 -3.789 -15.555 -3.696 1.00 44.24 H new ATOM 0 HB2 ARG A 17 -4.460 -18.042 -2.579 1.00 20.02 H new ATOM 0 HB3 ARG A 17 -5.987 -17.426 -3.177 1.00 20.02 H new ATOM 0 HG2 ARG A 17 -3.436 -17.785 -4.789 1.00 65.22 H new ATOM 0 HG3 ARG A 17 -4.878 -18.777 -4.888 1.00 65.22 H new ATOM 0 HD2 ARG A 17 -6.176 -16.726 -5.585 1.00 22.30 H new ATOM 0 HD3 ARG A 17 -4.673 -15.825 -5.602 1.00 22.30 H new ATOM 0 HE ARG A 17 -4.125 -16.794 -7.643 1.00 35.42 H new ATOM 0 HH11 ARG A 17 -6.657 -18.666 -6.045 1.00 12.42 H new ATOM 0 HH12 ARG A 17 -6.924 -19.714 -7.442 1.00 12.42 H new ATOM 0 HH21 ARG A 17 -4.476 -18.145 -9.433 1.00 51.11 H new ATOM 0 HH22 ARG A 17 -5.696 -19.421 -9.351 1.00 51.11 H new ATOM 254 N PHE A 18 -6.572 -15.242 -1.925 1.00 1.22 N ATOM 255 CA PHE A 18 -7.779 -14.437 -1.776 1.00 63.12 C ATOM 256 C PHE A 18 -8.356 -14.578 -0.371 1.00 12.11 C ATOM 257 O PHE A 18 -7.813 -15.297 0.467 1.00 61.11 O ATOM 258 CB PHE A 18 -8.824 -14.850 -2.813 1.00 73.04 C ATOM 259 CG PHE A 18 -8.728 -14.081 -4.101 1.00 21.24 C ATOM 260 CD1 PHE A 18 -9.157 -12.765 -4.169 1.00 63.53 C ATOM 261 CD2 PHE A 18 -8.210 -14.674 -5.240 1.00 72.03 C ATOM 262 CE1 PHE A 18 -9.070 -12.056 -5.352 1.00 52.54 C ATOM 263 CE2 PHE A 18 -8.120 -13.969 -6.426 1.00 13.12 C ATOM 264 CZ PHE A 18 -8.550 -12.658 -6.481 1.00 70.01 C ATOM 0 H PHE A 18 -6.474 -15.986 -1.234 1.00 1.22 H new ATOM 0 HA PHE A 18 -7.512 -13.393 -1.937 1.00 63.12 H new ATOM 0 HB2 PHE A 18 -8.713 -15.913 -3.025 1.00 73.04 H new ATOM 0 HB3 PHE A 18 -9.819 -14.711 -2.390 1.00 73.04 H new ATOM 0 HD1 PHE A 18 -9.563 -12.289 -3.289 1.00 63.53 H new ATOM 0 HD2 PHE A 18 -7.872 -15.699 -5.202 1.00 72.03 H new ATOM 0 HE1 PHE A 18 -9.409 -11.031 -5.394 1.00 52.54 H new ATOM 0 HE2 PHE A 18 -7.714 -14.443 -7.308 1.00 13.12 H new ATOM 0 HZ PHE A 18 -8.480 -12.104 -7.406 1.00 70.01 H new ATOM 273 N GLY A 19 -9.463 -13.885 -0.121 1.00 31.23 N ATOM 274 CA GLY A 19 -10.097 -13.946 1.184 1.00 12.20 C ATOM 275 C GLY A 19 -9.707 -12.781 2.072 1.00 23.44 C ATOM 276 O GLY A 19 -10.516 -11.892 2.337 1.00 54.33 O ATOM 0 H GLY A 19 -9.932 -13.283 -0.798 1.00 31.23 H new ATOM 0 HA2 GLY A 19 -11.180 -13.957 1.059 1.00 12.20 H new ATOM 0 HA3 GLY A 19 -9.823 -14.880 1.674 1.00 12.20 H new ATOM 280 N THR A 20 -8.462 -12.786 2.538 1.00 5.10 N ATOM 281 CA THR A 20 -7.965 -11.725 3.405 1.00 53.31 C ATOM 282 C THR A 20 -6.876 -10.913 2.713 1.00 63.44 C ATOM 283 O THR A 20 -6.312 -9.987 3.297 1.00 53.14 O ATOM 284 CB THR A 20 -7.408 -12.290 4.725 1.00 73.22 C ATOM 285 OG1 THR A 20 -6.636 -13.468 4.465 1.00 60.44 O ATOM 286 CG2 THR A 20 -8.537 -12.621 5.691 1.00 41.13 C ATOM 0 H THR A 20 -7.779 -13.514 2.329 1.00 5.10 H new ATOM 0 HA THR A 20 -8.813 -11.077 3.626 1.00 53.31 H new ATOM 0 HB THR A 20 -6.772 -11.531 5.181 1.00 73.22 H new ATOM 0 HG1 THR A 20 -6.283 -13.821 5.309 1.00 60.44 H new ATOM 0 HG21 THR A 20 -8.120 -13.018 6.616 1.00 41.13 H new ATOM 0 HG22 THR A 20 -9.106 -11.717 5.909 1.00 41.13 H new ATOM 0 HG23 THR A 20 -9.195 -13.365 5.241 1.00 41.13 H new ATOM 294 N CYS A 21 -6.583 -11.267 1.466 1.00 13.12 N ATOM 295 CA CYS A 21 -5.560 -10.573 0.693 1.00 30.34 C ATOM 296 C CYS A 21 -5.440 -11.165 -0.707 1.00 54.32 C ATOM 297 O CYS A 21 -5.742 -12.340 -0.926 1.00 4.21 O ATOM 298 CB CYS A 21 -4.210 -10.650 1.409 1.00 63.21 C ATOM 299 SG CYS A 21 -3.880 -12.258 2.201 1.00 0.02 S ATOM 0 H CYS A 21 -7.040 -12.031 0.969 1.00 13.12 H new ATOM 0 HA CYS A 21 -5.856 -9.528 0.602 1.00 30.34 H new ATOM 0 HB2 CYS A 21 -3.417 -10.441 0.691 1.00 63.21 H new ATOM 0 HB3 CYS A 21 -4.167 -9.868 2.167 1.00 63.21 H new ATOM 0 HG CYS A 21 -2.716 -12.227 2.778 1.00 0.02 H new ATOM 303 N THR A 22 -4.998 -10.344 -1.655 1.00 74.01 N ATOM 304 CA THR A 22 -4.840 -10.785 -3.035 1.00 65.34 C ATOM 305 C THR A 22 -4.254 -9.678 -3.903 1.00 1.13 C ATOM 306 O THR A 22 -4.019 -8.565 -3.431 1.00 41.05 O ATOM 307 CB THR A 22 -6.183 -11.238 -3.638 1.00 51.11 C ATOM 308 OG1 THR A 22 -5.969 -11.818 -4.931 1.00 33.54 O ATOM 309 CG2 THR A 22 -7.146 -10.066 -3.757 1.00 4.35 C ATOM 0 H THR A 22 -4.743 -9.370 -1.492 1.00 74.01 H new ATOM 0 HA THR A 22 -4.154 -11.632 -3.019 1.00 65.34 H new ATOM 0 HB THR A 22 -6.621 -11.983 -2.973 1.00 51.11 H new ATOM 0 HG1 THR A 22 -6.832 -12.050 -5.333 1.00 33.54 H new ATOM 0 HG21 THR A 22 -8.087 -10.411 -4.185 1.00 4.35 H new ATOM 0 HG22 THR A 22 -7.330 -9.644 -2.769 1.00 4.35 H new ATOM 0 HG23 THR A 22 -6.712 -9.302 -4.402 1.00 4.35 H new ATOM 317 N VAL A 23 -4.020 -9.989 -5.173 1.00 45.54 N ATOM 318 CA VAL A 23 -3.461 -9.018 -6.108 1.00 34.40 C ATOM 319 C VAL A 23 -4.232 -7.704 -6.060 1.00 51.02 C ATOM 320 O VAL A 23 -3.665 -6.633 -6.273 1.00 44.11 O ATOM 321 CB VAL A 23 -3.475 -9.557 -7.552 1.00 21.34 C ATOM 322 CG1 VAL A 23 -2.779 -10.907 -7.625 1.00 20.03 C ATOM 323 CG2 VAL A 23 -4.903 -9.655 -8.069 1.00 21.31 C ATOM 0 H VAL A 23 -4.208 -10.905 -5.579 1.00 45.54 H new ATOM 0 HA VAL A 23 -2.429 -8.842 -5.804 1.00 34.40 H new ATOM 0 HB VAL A 23 -2.929 -8.860 -8.188 1.00 21.34 H new ATOM 0 HG11 VAL A 23 -2.799 -11.272 -8.652 1.00 20.03 H new ATOM 0 HG12 VAL A 23 -1.745 -10.801 -7.297 1.00 20.03 H new ATOM 0 HG13 VAL A 23 -3.294 -11.617 -6.978 1.00 20.03 H new ATOM 0 HG21 VAL A 23 -4.895 -10.037 -9.090 1.00 21.31 H new ATOM 0 HG22 VAL A 23 -5.475 -10.331 -7.433 1.00 21.31 H new ATOM 0 HG23 VAL A 23 -5.364 -8.667 -8.055 1.00 21.31 H new ATOM 333 N GLN A 24 -5.528 -7.794 -5.779 1.00 2.23 N ATOM 334 CA GLN A 24 -6.376 -6.611 -5.704 1.00 33.55 C ATOM 335 C GLN A 24 -6.059 -5.792 -4.457 1.00 12.44 C ATOM 336 O GLN A 24 -5.633 -4.640 -4.549 1.00 53.13 O ATOM 337 CB GLN A 24 -7.852 -7.015 -5.701 1.00 34.04 C ATOM 338 CG GLN A 24 -8.479 -7.041 -7.085 1.00 30.02 C ATOM 339 CD GLN A 24 -8.581 -8.442 -7.654 1.00 14.01 C ATOM 340 OE1 GLN A 24 -7.855 -8.803 -8.580 1.00 63.13 O ATOM 341 NE2 GLN A 24 -9.487 -9.241 -7.100 1.00 42.24 N ATOM 0 H GLN A 24 -6.013 -8.673 -5.600 1.00 2.23 H new ATOM 0 HA GLN A 24 -6.176 -5.996 -6.581 1.00 33.55 H new ATOM 0 HB2 GLN A 24 -7.949 -8.002 -5.249 1.00 34.04 H new ATOM 0 HB3 GLN A 24 -8.409 -6.320 -5.072 1.00 34.04 H new ATOM 0 HG2 GLN A 24 -9.474 -6.599 -7.037 1.00 30.02 H new ATOM 0 HG3 GLN A 24 -7.888 -6.421 -7.759 1.00 30.02 H new ATOM 0 HE21 GLN A 24 -10.068 -8.900 -6.334 1.00 42.24 H new ATOM 0 HE22 GLN A 24 -9.602 -10.196 -7.441 1.00 42.24 H new ATOM 348 N LYS A 25 -6.269 -6.393 -3.291 1.00 33.15 N ATOM 349 CA LYS A 25 -6.005 -5.721 -2.024 1.00 12.24 C ATOM 350 C LYS A 25 -4.567 -5.216 -1.966 1.00 2.21 C ATOM 351 O LYS A 25 -4.264 -4.255 -1.258 1.00 32.23 O ATOM 352 CB LYS A 25 -6.272 -6.670 -0.854 1.00 72.12 C ATOM 353 CG LYS A 25 -7.730 -6.723 -0.433 1.00 2.54 C ATOM 354 CD LYS A 25 -8.624 -7.182 -1.573 1.00 4.14 C ATOM 355 CE LYS A 25 -9.979 -7.649 -1.066 1.00 31.04 C ATOM 356 NZ LYS A 25 -10.828 -6.510 -0.620 1.00 53.43 N1+ ATOM 0 H LYS A 25 -6.622 -7.345 -3.197 1.00 33.15 H new ATOM 0 HA LYS A 25 -6.675 -4.865 -1.949 1.00 12.24 H new ATOM 0 HB2 LYS A 25 -5.946 -7.673 -1.129 1.00 72.12 H new ATOM 0 HB3 LYS A 25 -5.668 -6.361 -0.001 1.00 72.12 H new ATOM 0 HG2 LYS A 25 -7.841 -7.401 0.413 1.00 2.54 H new ATOM 0 HG3 LYS A 25 -8.048 -5.737 -0.095 1.00 2.54 H new ATOM 0 HD2 LYS A 25 -8.761 -6.364 -2.281 1.00 4.14 H new ATOM 0 HD3 LYS A 25 -8.137 -7.994 -2.114 1.00 4.14 H new ATOM 0 HE2 LYS A 25 -10.493 -8.197 -1.856 1.00 31.04 H new ATOM 0 HE3 LYS A 25 -9.837 -8.342 -0.237 1.00 31.04 H new ATOM 0 HZ1 LYS A 25 -11.743 -6.871 -0.282 1.00 53.43 H new ATOM 0 HZ2 LYS A 25 -10.350 -6.002 0.151 1.00 53.43 H new ATOM 0 HZ3 LYS A 25 -10.985 -5.861 -1.417 1.00 53.43 H new ATOM 366 N LEU A 26 -3.685 -5.869 -2.714 1.00 62.43 N ATOM 367 CA LEU A 26 -2.278 -5.485 -2.749 1.00 33.00 C ATOM 368 C LEU A 26 -2.049 -4.347 -3.737 1.00 5.42 C ATOM 369 O LEU A 26 -1.388 -3.358 -3.418 1.00 43.22 O ATOM 370 CB LEU A 26 -1.411 -6.687 -3.128 1.00 3.22 C ATOM 371 CG LEU A 26 0.060 -6.387 -3.422 1.00 75.11 C ATOM 372 CD1 LEU A 26 0.814 -6.100 -2.132 1.00 50.43 C ATOM 373 CD2 LEU A 26 0.701 -7.547 -4.169 1.00 44.33 C ATOM 0 H LEU A 26 -3.919 -6.667 -3.305 1.00 62.43 H new ATOM 0 HA LEU A 26 -1.996 -5.140 -1.754 1.00 33.00 H new ATOM 0 HB2 LEU A 26 -1.458 -7.414 -2.317 1.00 3.22 H new ATOM 0 HB3 LEU A 26 -1.847 -7.162 -4.007 1.00 3.22 H new ATOM 0 HG LEU A 26 0.111 -5.500 -4.054 1.00 75.11 H new ATOM 0 HD11 LEU A 26 1.859 -5.889 -2.360 1.00 50.43 H new ATOM 0 HD12 LEU A 26 0.370 -5.238 -1.635 1.00 50.43 H new ATOM 0 HD13 LEU A 26 0.755 -6.968 -1.475 1.00 50.43 H new ATOM 0 HD21 LEU A 26 1.747 -7.317 -4.370 1.00 44.33 H new ATOM 0 HD22 LEU A 26 0.638 -8.450 -3.562 1.00 44.33 H new ATOM 0 HD23 LEU A 26 0.177 -7.707 -5.111 1.00 44.33 H new ATOM 384 N ALA A 27 -2.600 -4.491 -4.938 1.00 24.03 N ATOM 385 CA ALA A 27 -2.459 -3.473 -5.972 1.00 63.51 C ATOM 386 C ALA A 27 -3.010 -2.131 -5.499 1.00 71.42 C ATOM 387 O ALA A 27 -2.678 -1.083 -6.053 1.00 53.11 O ATOM 388 CB ALA A 27 -3.161 -3.914 -7.247 1.00 61.54 C ATOM 0 H ALA A 27 -3.149 -5.304 -5.219 1.00 24.03 H new ATOM 0 HA ALA A 27 -1.397 -3.347 -6.181 1.00 63.51 H new ATOM 0 HB1 ALA A 27 -3.047 -3.144 -8.010 1.00 61.54 H new ATOM 0 HB2 ALA A 27 -2.719 -4.845 -7.602 1.00 61.54 H new ATOM 0 HB3 ALA A 27 -4.221 -4.070 -7.044 1.00 61.54 H new ATOM 394 N HIS A 28 -3.854 -2.172 -4.473 1.00 43.43 N ATOM 395 CA HIS A 28 -4.452 -0.959 -3.927 1.00 5.25 C ATOM 396 C HIS A 28 -3.379 0.075 -3.599 1.00 1.22 C ATOM 397 O HIS A 28 -3.634 1.278 -3.628 1.00 13.44 O ATOM 398 CB HIS A 28 -5.263 -1.285 -2.672 1.00 0.12 C ATOM 399 CG HIS A 28 -6.742 -1.295 -2.902 1.00 34.34 C ATOM 400 ND1 HIS A 28 -7.598 -0.373 -2.336 1.00 24.01 N ATOM 401 CD2 HIS A 28 -7.519 -2.120 -3.642 1.00 63.41 C ATOM 402 CE1 HIS A 28 -8.836 -0.632 -2.716 1.00 70.34 C ATOM 403 NE2 HIS A 28 -8.815 -1.688 -3.511 1.00 23.32 N ATOM 0 H HIS A 28 -4.139 -3.031 -4.003 1.00 43.43 H new ATOM 0 HA HIS A 28 -5.117 -0.540 -4.682 1.00 5.25 H new ATOM 0 HB2 HIS A 28 -4.956 -2.260 -2.294 1.00 0.12 H new ATOM 0 HB3 HIS A 28 -5.029 -0.554 -1.898 1.00 0.12 H new ATOM 0 HD2 HIS A 28 -7.181 -2.963 -4.227 1.00 63.41 H new ATOM 0 HE1 HIS A 28 -9.715 -0.076 -2.427 1.00 70.34 H new ATOM 0 HE2 HIS A 28 -9.629 -2.113 -3.955 1.00 23.32 H new ATOM 410 N GLN A 29 -2.178 -0.404 -3.286 1.00 14.42 N ATOM 411 CA GLN A 29 -1.068 0.480 -2.951 1.00 53.32 C ATOM 412 C GLN A 29 -0.134 0.656 -4.144 1.00 52.50 C ATOM 413 O GLN A 29 0.626 1.624 -4.212 1.00 55.25 O ATOM 414 CB GLN A 29 -0.290 -0.074 -1.757 1.00 10.22 C ATOM 415 CG GLN A 29 0.287 -1.459 -1.996 1.00 64.13 C ATOM 416 CD GLN A 29 1.580 -1.693 -1.240 1.00 4.34 C ATOM 417 OE1 GLN A 29 2.670 -1.471 -1.767 1.00 72.33 O ATOM 418 NE2 GLN A 29 1.464 -2.140 0.005 1.00 61.43 N ATOM 0 H GLN A 29 -1.950 -1.398 -3.258 1.00 14.42 H new ATOM 0 HA GLN A 29 -1.479 1.454 -2.687 1.00 53.32 H new ATOM 0 HB2 GLN A 29 0.522 0.611 -1.513 1.00 10.22 H new ATOM 0 HB3 GLN A 29 -0.949 -0.109 -0.889 1.00 10.22 H new ATOM 0 HG2 GLN A 29 -0.445 -2.209 -1.697 1.00 64.13 H new ATOM 0 HG3 GLN A 29 0.465 -1.595 -3.063 1.00 64.13 H new ATOM 0 HE21 GLN A 29 0.540 -2.310 0.402 1.00 61.43 H new ATOM 0 HE22 GLN A 29 2.299 -2.313 0.565 1.00 61.43 H new ATOM 425 N ILE A 30 -0.195 -0.283 -5.081 1.00 10.03 N ATOM 426 CA ILE A 30 0.645 -0.231 -6.271 1.00 54.52 C ATOM 427 C ILE A 30 0.491 1.103 -6.994 1.00 4.24 C ATOM 428 O ILE A 30 1.444 1.617 -7.581 1.00 34.13 O ATOM 429 CB ILE A 30 0.309 -1.373 -7.248 1.00 12.23 C ATOM 430 CG1 ILE A 30 1.129 -2.619 -6.910 1.00 74.42 C ATOM 431 CG2 ILE A 30 0.566 -0.936 -8.682 1.00 53.35 C ATOM 432 CD1 ILE A 30 1.177 -2.928 -5.431 1.00 34.44 C ATOM 0 H ILE A 30 -0.818 -1.090 -5.039 1.00 10.03 H new ATOM 0 HA ILE A 30 1.676 -0.343 -5.935 1.00 54.52 H new ATOM 0 HB ILE A 30 -0.748 -1.618 -7.148 1.00 12.23 H new ATOM 0 HG12 ILE A 30 0.709 -3.475 -7.438 1.00 74.42 H new ATOM 0 HG13 ILE A 30 2.146 -2.485 -7.278 1.00 74.42 H new ATOM 0 HG21 ILE A 30 0.324 -1.754 -9.361 1.00 53.35 H new ATOM 0 HG22 ILE A 30 -0.057 -0.073 -8.917 1.00 53.35 H new ATOM 0 HG23 ILE A 30 1.616 -0.667 -8.798 1.00 53.35 H new ATOM 0 HD11 ILE A 30 1.775 -3.824 -5.266 1.00 34.44 H new ATOM 0 HD12 ILE A 30 1.625 -2.089 -4.898 1.00 34.44 H new ATOM 0 HD13 ILE A 30 0.165 -3.094 -5.061 1.00 34.44 H new ATOM 443 N TYR A 31 -0.714 1.661 -6.946 1.00 62.22 N ATOM 444 CA TYR A 31 -0.993 2.935 -7.597 1.00 22.21 C ATOM 445 C TYR A 31 -1.125 4.054 -6.568 1.00 14.40 C ATOM 446 O TYR A 31 -1.651 5.126 -6.867 1.00 2.35 O ATOM 447 CB TYR A 31 -2.274 2.838 -8.428 1.00 62.45 C ATOM 448 CG TYR A 31 -3.471 2.356 -7.641 1.00 62.14 C ATOM 449 CD1 TYR A 31 -4.186 3.225 -6.826 1.00 14.12 C ATOM 450 CD2 TYR A 31 -3.887 1.033 -7.710 1.00 72.14 C ATOM 451 CE1 TYR A 31 -5.281 2.790 -6.105 1.00 32.34 C ATOM 452 CE2 TYR A 31 -4.981 0.589 -6.994 1.00 71.34 C ATOM 453 CZ TYR A 31 -5.675 1.472 -6.193 1.00 21.32 C ATOM 454 OH TYR A 31 -6.765 1.033 -5.475 1.00 74.24 O ATOM 0 H TYR A 31 -1.513 1.251 -6.463 1.00 62.22 H new ATOM 0 HA TYR A 31 -0.157 3.168 -8.257 1.00 22.21 H new ATOM 0 HB2 TYR A 31 -2.498 3.817 -8.851 1.00 62.45 H new ATOM 0 HB3 TYR A 31 -2.104 2.161 -9.265 1.00 62.45 H new ATOM 0 HD1 TYR A 31 -3.880 4.258 -6.755 1.00 14.12 H new ATOM 0 HD2 TYR A 31 -3.345 0.339 -8.335 1.00 72.14 H new ATOM 0 HE1 TYR A 31 -5.825 3.479 -5.476 1.00 32.34 H new ATOM 0 HE2 TYR A 31 -5.291 -0.443 -7.061 1.00 71.34 H new ATOM 0 HH TYR A 31 -7.054 0.162 -5.819 1.00 74.24 H new ATOM 463 N GLN A 32 -0.643 3.796 -5.357 1.00 50.43 N ATOM 464 CA GLN A 32 -0.706 4.781 -4.284 1.00 14.42 C ATOM 465 C GLN A 32 0.612 5.536 -4.159 1.00 10.41 C ATOM 466 O GLN A 32 0.633 6.714 -3.799 1.00 65.13 O ATOM 467 CB GLN A 32 -1.045 4.099 -2.957 1.00 11.33 C ATOM 468 CG GLN A 32 -2.529 3.818 -2.778 1.00 43.43 C ATOM 469 CD GLN A 32 -3.276 4.991 -2.174 1.00 65.24 C ATOM 470 OE1 GLN A 32 -2.676 6.003 -1.809 1.00 75.24 O ATOM 471 NE2 GLN A 32 -4.593 4.859 -2.065 1.00 10.54 N ATOM 0 H GLN A 32 -0.205 2.913 -5.094 1.00 50.43 H new ATOM 0 HA GLN A 32 -1.491 5.497 -4.528 1.00 14.42 H new ATOM 0 HB2 GLN A 32 -0.495 3.160 -2.890 1.00 11.33 H new ATOM 0 HB3 GLN A 32 -0.701 4.729 -2.136 1.00 11.33 H new ATOM 0 HG2 GLN A 32 -2.968 3.572 -3.745 1.00 43.43 H new ATOM 0 HG3 GLN A 32 -2.655 2.944 -2.139 1.00 43.43 H new ATOM 0 HE21 GLN A 32 -5.048 4.002 -2.381 1.00 10.54 H new ATOM 0 HE22 GLN A 32 -5.150 5.614 -1.666 1.00 10.54 H new ATOM 478 N PHE A 33 1.711 4.851 -4.459 1.00 4.53 N ATOM 479 CA PHE A 33 3.035 5.458 -4.379 1.00 70.41 C ATOM 480 C PHE A 33 3.411 6.119 -5.702 1.00 23.33 C ATOM 481 O PHE A 33 4.354 6.908 -5.770 1.00 63.20 O ATOM 482 CB PHE A 33 4.080 4.405 -4.006 1.00 73.13 C ATOM 483 CG PHE A 33 4.386 3.444 -5.120 1.00 34.21 C ATOM 484 CD1 PHE A 33 5.338 3.752 -6.078 1.00 22.42 C ATOM 485 CD2 PHE A 33 3.719 2.232 -5.210 1.00 50.11 C ATOM 486 CE1 PHE A 33 5.622 2.870 -7.103 1.00 63.13 C ATOM 487 CE2 PHE A 33 3.998 1.346 -6.233 1.00 61.33 C ATOM 488 CZ PHE A 33 4.950 1.666 -7.181 1.00 63.21 C ATOM 0 H PHE A 33 1.711 3.876 -4.759 1.00 4.53 H new ATOM 0 HA PHE A 33 3.010 6.225 -3.605 1.00 70.41 H new ATOM 0 HB2 PHE A 33 5.000 4.907 -3.707 1.00 73.13 H new ATOM 0 HB3 PHE A 33 3.727 3.845 -3.140 1.00 73.13 H new ATOM 0 HD1 PHE A 33 5.865 4.693 -6.023 1.00 22.42 H new ATOM 0 HD2 PHE A 33 2.973 1.977 -4.472 1.00 50.11 H new ATOM 0 HE1 PHE A 33 6.368 3.122 -7.842 1.00 63.13 H new ATOM 0 HE2 PHE A 33 3.472 0.404 -6.291 1.00 61.33 H new ATOM 0 HZ PHE A 33 5.169 0.976 -7.982 1.00 63.21 H new ATOM 497 N THR A 34 2.667 5.791 -6.754 1.00 30.33 N ATOM 498 CA THR A 34 2.921 6.350 -8.075 1.00 65.15 C ATOM 499 C THR A 34 1.690 7.066 -8.616 1.00 42.21 C ATOM 500 O THR A 34 1.787 8.172 -9.150 1.00 25.32 O ATOM 501 CB THR A 34 3.347 5.257 -9.074 1.00 31.11 C ATOM 502 OG1 THR A 34 3.296 5.769 -10.411 1.00 30.13 O ATOM 503 CG2 THR A 34 2.446 4.038 -8.959 1.00 75.40 C ATOM 0 H THR A 34 1.883 5.140 -6.716 1.00 30.33 H new ATOM 0 HA THR A 34 3.734 7.068 -7.964 1.00 65.15 H new ATOM 0 HB THR A 34 4.368 4.958 -8.838 1.00 31.11 H new ATOM 0 HG1 THR A 34 3.570 5.069 -11.040 1.00 30.13 H new ATOM 0 HG21 THR A 34 2.766 3.280 -9.674 1.00 75.40 H new ATOM 0 HG22 THR A 34 2.508 3.633 -7.949 1.00 75.40 H new ATOM 0 HG23 THR A 34 1.416 4.325 -9.172 1.00 75.40 H new ATOM 511 N ASP A 35 0.532 6.431 -8.475 1.00 62.40 N ATOM 512 CA ASP A 35 -0.720 7.009 -8.948 1.00 63.11 C ATOM 513 C ASP A 35 -0.610 7.416 -10.414 1.00 74.31 C ATOM 514 O ASP A 35 -0.234 8.544 -10.730 1.00 52.24 O ATOM 515 CB ASP A 35 -1.100 8.222 -8.096 1.00 54.44 C ATOM 516 CG ASP A 35 -2.581 8.261 -7.774 1.00 55.53 C ATOM 517 OD1 ASP A 35 -3.351 7.531 -8.434 1.00 24.13 O ATOM 518 OD2 ASP A 35 -2.971 9.023 -6.865 1.00 12.44 O ATOM 0 H ASP A 35 0.434 5.515 -8.037 1.00 62.40 H new ATOM 0 HA ASP A 35 -1.499 6.252 -8.857 1.00 63.11 H new ATOM 0 HB2 ASP A 35 -0.529 8.203 -7.167 1.00 54.44 H new ATOM 0 HB3 ASP A 35 -0.821 9.134 -8.623 1.00 54.44 H new