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=-0.15,f=-0.15) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.152 USER MOD Single : A 20 THR OG1 : rot -56:sc= 1.27 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 123:sc= 1.28 USER MOD Single : A 24 GLN : amide:sc= -0.538 X(o=-0.54,f=-0.044) 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= -0.121 K(o=-0.12,f=-0.8) USER MOD Single : A 34 THR OG1 : rot 180:sc=-0.00547 USER MOD ----------------------------------------------------------------- ATOM 233 N ARG A 17 -3.593 -15.584 -1.379 1.00 20.42 N ATOM 234 CA ARG A 17 -4.214 -15.799 -2.680 1.00 4.12 C ATOM 235 C ARG A 17 -5.480 -14.961 -2.822 1.00 35.12 C ATOM 236 O ARG A 17 -5.578 -14.109 -3.706 1.00 1.14 O ATOM 237 CB ARG A 17 -4.545 -17.280 -2.873 1.00 1.04 C ATOM 238 CG ARG A 17 -4.295 -17.780 -4.287 1.00 15.12 C ATOM 239 CD ARG A 17 -5.596 -17.929 -5.061 1.00 62.24 C ATOM 240 NE ARG A 17 -5.436 -18.776 -6.241 1.00 11.21 N ATOM 241 CZ ARG A 17 -4.766 -18.405 -7.325 1.00 43.24 C ATOM 242 NH1 ARG A 17 -4.196 -17.209 -7.381 1.00 3.52 N ATOM 243 NH2 ARG A 17 -4.664 -19.231 -8.359 1.00 61.22 N ATOM 0 HA ARG A 17 -3.506 -15.490 -3.449 1.00 4.12 H new ATOM 0 HB2 ARG A 17 -3.949 -17.871 -2.177 1.00 1.04 H new ATOM 0 HB3 ARG A 17 -5.592 -17.446 -2.617 1.00 1.04 H new ATOM 0 HG2 ARG A 17 -3.637 -17.086 -4.809 1.00 15.12 H new ATOM 0 HG3 ARG A 17 -3.780 -18.740 -4.249 1.00 15.12 H new ATOM 0 HD2 ARG A 17 -6.359 -18.355 -4.409 1.00 62.24 H new ATOM 0 HD3 ARG A 17 -5.951 -16.945 -5.366 1.00 62.24 H new ATOM 0 HE ARG A 17 -5.862 -19.703 -6.231 1.00 11.21 H new ATOM 0 HH11 ARG A 17 -4.272 -16.570 -6.589 1.00 3.52 H new ATOM 0 HH12 ARG A 17 -3.682 -16.928 -8.216 1.00 3.52 H new ATOM 0 HH21 ARG A 17 -5.101 -20.152 -8.321 1.00 61.22 H new ATOM 0 HH22 ARG A 17 -4.149 -18.945 -9.192 1.00 61.22 H new ATOM 254 N PHE A 18 -6.449 -15.209 -1.947 1.00 61.34 N ATOM 255 CA PHE A 18 -7.711 -14.479 -1.975 1.00 42.03 C ATOM 256 C PHE A 18 -8.377 -14.488 -0.602 1.00 43.02 C ATOM 257 O PHE A 18 -8.322 -15.483 0.119 1.00 54.42 O ATOM 258 CB PHE A 18 -8.654 -15.089 -3.015 1.00 3.44 C ATOM 259 CG PHE A 18 -8.394 -14.608 -4.414 1.00 0.40 C ATOM 260 CD1 PHE A 18 -8.474 -13.260 -4.724 1.00 51.20 C ATOM 261 CD2 PHE A 18 -8.071 -15.504 -5.420 1.00 52.14 C ATOM 262 CE1 PHE A 18 -8.236 -12.814 -6.011 1.00 43.10 C ATOM 263 CE2 PHE A 18 -7.831 -15.065 -6.708 1.00 4.13 C ATOM 264 CZ PHE A 18 -7.914 -13.718 -7.004 1.00 1.31 C ATOM 0 H PHE A 18 -6.384 -15.910 -1.209 1.00 61.34 H new ATOM 0 HA PHE A 18 -7.497 -13.446 -2.248 1.00 42.03 H new ATOM 0 HB2 PHE A 18 -8.558 -16.174 -2.989 1.00 3.44 H new ATOM 0 HB3 PHE A 18 -9.683 -14.853 -2.743 1.00 3.44 H new ATOM 0 HD1 PHE A 18 -8.725 -12.549 -3.951 1.00 51.20 H new ATOM 0 HD2 PHE A 18 -8.006 -16.558 -5.195 1.00 52.14 H new ATOM 0 HE1 PHE A 18 -8.302 -11.760 -6.239 1.00 43.10 H new ATOM 0 HE2 PHE A 18 -7.579 -15.774 -7.483 1.00 4.13 H new ATOM 0 HZ PHE A 18 -7.727 -13.373 -8.010 1.00 1.31 H new ATOM 273 N GLY A 19 -9.004 -13.370 -0.247 1.00 24.11 N ATOM 274 CA GLY A 19 -9.669 -13.270 1.038 1.00 0.32 C ATOM 275 C GLY A 19 -8.941 -12.350 1.998 1.00 10.34 C ATOM 276 O GLY A 19 -8.047 -12.781 2.727 1.00 65.44 O ATOM 0 H GLY A 19 -9.063 -12.533 -0.827 1.00 24.11 H new ATOM 0 HA2 GLY A 19 -10.685 -12.905 0.890 1.00 0.32 H new ATOM 0 HA3 GLY A 19 -9.748 -14.263 1.481 1.00 0.32 H new ATOM 280 N THR A 20 -9.322 -11.076 1.998 1.00 35.01 N ATOM 281 CA THR A 20 -8.698 -10.092 2.874 1.00 60.24 C ATOM 282 C THR A 20 -7.203 -9.980 2.597 1.00 62.44 C ATOM 283 O THR A 20 -6.444 -9.474 3.424 1.00 51.40 O ATOM 284 CB THR A 20 -8.908 -10.446 4.358 1.00 71.20 C ATOM 285 OG1 THR A 20 -7.861 -11.314 4.808 1.00 10.34 O ATOM 286 CG2 THR A 20 -10.256 -11.119 4.568 1.00 41.24 C ATOM 0 H THR A 20 -10.060 -10.702 1.401 1.00 35.01 H new ATOM 0 HA THR A 20 -9.177 -9.135 2.666 1.00 60.24 H new ATOM 0 HB THR A 20 -8.887 -9.522 4.936 1.00 71.20 H new ATOM 0 HG1 THR A 20 -7.823 -12.106 4.233 1.00 10.34 H new ATOM 0 HG21 THR A 20 -10.382 -11.360 5.624 1.00 41.24 H new ATOM 0 HG22 THR A 20 -11.052 -10.445 4.252 1.00 41.24 H new ATOM 0 HG23 THR A 20 -10.301 -12.035 3.979 1.00 41.24 H new ATOM 294 N CYS A 21 -6.785 -10.456 1.428 1.00 3.15 N ATOM 295 CA CYS A 21 -5.381 -10.409 1.042 1.00 44.12 C ATOM 296 C CYS A 21 -5.180 -11.001 -0.351 1.00 1.50 C ATOM 297 O CYS A 21 -5.299 -12.211 -0.547 1.00 60.00 O ATOM 298 CB CYS A 21 -4.524 -11.168 2.058 1.00 52.43 C ATOM 299 SG CYS A 21 -2.785 -11.378 1.556 1.00 34.22 S ATOM 0 H CYS A 21 -7.400 -10.879 0.732 1.00 3.15 H new ATOM 0 HA CYS A 21 -5.071 -9.364 1.023 1.00 44.12 H new ATOM 0 HB2 CYS A 21 -4.555 -10.639 3.010 1.00 52.43 H new ATOM 0 HB3 CYS A 21 -4.964 -12.151 2.226 1.00 52.43 H new ATOM 0 HG CYS A 21 -2.142 -12.029 2.480 1.00 34.22 H new ATOM 303 N THR A 22 -4.874 -10.139 -1.316 1.00 44.30 N ATOM 304 CA THR A 22 -4.657 -10.575 -2.690 1.00 32.12 C ATOM 305 C THR A 22 -4.126 -9.435 -3.551 1.00 15.35 C ATOM 306 O THR A 22 -3.942 -8.316 -3.073 1.00 25.23 O ATOM 307 CB THR A 22 -5.955 -11.117 -3.319 1.00 32.54 C ATOM 308 OG1 THR A 22 -5.674 -11.700 -4.595 1.00 52.45 O ATOM 309 CG2 THR A 22 -6.984 -10.008 -3.476 1.00 20.42 C ATOM 0 H THR A 22 -4.771 -9.135 -1.171 1.00 44.30 H new ATOM 0 HA THR A 22 -3.917 -11.375 -2.655 1.00 32.12 H new ATOM 0 HB THR A 22 -6.365 -11.879 -2.655 1.00 32.54 H new ATOM 0 HG1 THR A 22 -5.973 -12.633 -4.601 1.00 52.45 H new ATOM 0 HG21 THR A 22 -7.892 -10.414 -3.922 1.00 20.42 H new ATOM 0 HG22 THR A 22 -7.217 -9.587 -2.498 1.00 20.42 H new ATOM 0 HG23 THR A 22 -6.581 -9.227 -4.121 1.00 20.42 H new ATOM 317 N VAL A 23 -3.883 -9.726 -4.825 1.00 54.45 N ATOM 318 CA VAL A 23 -3.376 -8.724 -5.754 1.00 3.41 C ATOM 319 C VAL A 23 -4.287 -7.502 -5.798 1.00 32.51 C ATOM 320 O VAL A 23 -3.831 -6.383 -6.030 1.00 43.22 O ATOM 321 CB VAL A 23 -3.236 -9.297 -7.178 1.00 10.34 C ATOM 322 CG1 VAL A 23 -2.476 -10.614 -7.151 1.00 13.24 C ATOM 323 CG2 VAL A 23 -4.605 -9.475 -7.816 1.00 31.12 C ATOM 0 H VAL A 23 -4.029 -10.648 -5.237 1.00 54.45 H new ATOM 0 HA VAL A 23 -2.392 -8.427 -5.391 1.00 3.41 H new ATOM 0 HB VAL A 23 -2.668 -8.590 -7.782 1.00 10.34 H new ATOM 0 HG11 VAL A 23 -2.387 -11.004 -8.165 1.00 13.24 H new ATOM 0 HG12 VAL A 23 -1.481 -10.452 -6.736 1.00 13.24 H new ATOM 0 HG13 VAL A 23 -3.014 -11.332 -6.532 1.00 13.24 H new ATOM 0 HG21 VAL A 23 -4.488 -9.880 -8.821 1.00 31.12 H new ATOM 0 HG22 VAL A 23 -5.200 -10.162 -7.215 1.00 31.12 H new ATOM 0 HG23 VAL A 23 -5.109 -8.510 -7.870 1.00 31.12 H new ATOM 333 N GLN A 24 -5.578 -7.725 -5.571 1.00 2.02 N ATOM 334 CA GLN A 24 -6.554 -6.642 -5.585 1.00 24.30 C ATOM 335 C GLN A 24 -6.361 -5.721 -4.384 1.00 64.22 C ATOM 336 O GLN A 24 -6.431 -4.498 -4.509 1.00 64.32 O ATOM 337 CB GLN A 24 -7.974 -7.207 -5.586 1.00 73.21 C ATOM 338 CG GLN A 24 -8.497 -7.540 -6.974 1.00 4.45 C ATOM 339 CD GLN A 24 -9.653 -8.519 -6.944 1.00 51.34 C ATOM 340 OE1 GLN A 24 -10.704 -8.274 -7.539 1.00 2.33 O ATOM 341 NE2 GLN A 24 -9.466 -9.635 -6.251 1.00 14.12 N ATOM 0 H GLN A 24 -5.972 -8.645 -5.375 1.00 2.02 H new ATOM 0 HA GLN A 24 -6.402 -6.061 -6.494 1.00 24.30 H new ATOM 0 HB2 GLN A 24 -7.998 -8.108 -4.972 1.00 73.21 H new ATOM 0 HB3 GLN A 24 -8.643 -6.485 -5.118 1.00 73.21 H new ATOM 0 HG2 GLN A 24 -8.816 -6.622 -7.467 1.00 4.45 H new ATOM 0 HG3 GLN A 24 -7.687 -7.958 -7.572 1.00 4.45 H new ATOM 0 HE21 GLN A 24 -8.579 -9.796 -5.774 1.00 14.12 H new ATOM 0 HE22 GLN A 24 -10.209 -10.331 -6.196 1.00 14.12 H new ATOM 348 N LYS A 25 -6.118 -6.316 -3.222 1.00 35.31 N ATOM 349 CA LYS A 25 -5.915 -5.550 -1.997 1.00 42.14 C ATOM 350 C LYS A 25 -4.498 -4.991 -1.935 1.00 22.10 C ATOM 351 O LYS A 25 -4.237 -4.006 -1.242 1.00 1.11 O ATOM 352 CB LYS A 25 -6.183 -6.427 -0.772 1.00 33.10 C ATOM 353 CG LYS A 25 -7.647 -6.480 -0.371 1.00 65.25 C ATOM 354 CD LYS A 25 -8.524 -6.943 -1.522 1.00 43.30 C ATOM 355 CE LYS A 25 -9.862 -7.469 -1.028 1.00 20.32 C ATOM 356 NZ LYS A 25 -10.774 -7.813 -2.153 1.00 52.52 N1+ ATOM 0 H LYS A 25 -6.057 -7.327 -3.102 1.00 35.31 H new ATOM 0 HA LYS A 25 -6.617 -4.716 -1.999 1.00 42.14 H new ATOM 0 HB2 LYS A 25 -5.834 -7.439 -0.977 1.00 33.10 H new ATOM 0 HB3 LYS A 25 -5.598 -6.052 0.068 1.00 33.10 H new ATOM 0 HG2 LYS A 25 -7.769 -7.156 0.475 1.00 65.25 H new ATOM 0 HG3 LYS A 25 -7.970 -5.493 -0.040 1.00 65.25 H new ATOM 0 HD2 LYS A 25 -8.690 -6.114 -2.210 1.00 43.30 H new ATOM 0 HD3 LYS A 25 -8.009 -7.724 -2.081 1.00 43.30 H new ATOM 0 HE2 LYS A 25 -9.699 -8.352 -0.410 1.00 20.32 H new ATOM 0 HE3 LYS A 25 -10.335 -6.719 -0.394 1.00 20.32 H new ATOM 0 HZ1 LYS A 25 -11.675 -8.168 -1.773 1.00 52.52 H new ATOM 0 HZ2 LYS A 25 -10.951 -6.965 -2.728 1.00 52.52 H new ATOM 0 HZ3 LYS A 25 -10.334 -8.547 -2.744 1.00 52.52 H new ATOM 366 N LEU A 26 -3.585 -5.623 -2.664 1.00 62.42 N ATOM 367 CA LEU A 26 -2.192 -5.187 -2.693 1.00 55.02 C ATOM 368 C LEU A 26 -1.994 -4.067 -3.709 1.00 61.41 C ATOM 369 O LEU A 26 -1.249 -3.118 -3.464 1.00 64.21 O ATOM 370 CB LEU A 26 -1.276 -6.365 -3.029 1.00 41.15 C ATOM 371 CG LEU A 26 0.144 -6.006 -3.470 1.00 71.15 C ATOM 372 CD1 LEU A 26 0.924 -5.398 -2.315 1.00 12.11 C ATOM 373 CD2 LEU A 26 0.861 -7.234 -4.012 1.00 13.02 C ATOM 0 H LEU A 26 -3.783 -6.439 -3.243 1.00 62.42 H new ATOM 0 HA LEU A 26 -1.935 -4.805 -1.705 1.00 55.02 H new ATOM 0 HB2 LEU A 26 -1.211 -7.010 -2.153 1.00 41.15 H new ATOM 0 HB3 LEU A 26 -1.744 -6.949 -3.821 1.00 41.15 H new ATOM 0 HG LEU A 26 0.080 -5.266 -4.268 1.00 71.15 H new ATOM 0 HD11 LEU A 26 1.932 -5.149 -2.648 1.00 12.11 H new ATOM 0 HD12 LEU A 26 0.421 -4.494 -1.972 1.00 12.11 H new ATOM 0 HD13 LEU A 26 0.979 -6.115 -1.496 1.00 12.11 H new ATOM 0 HD21 LEU A 26 1.870 -6.960 -4.321 1.00 13.02 H new ATOM 0 HD22 LEU A 26 0.914 -7.997 -3.235 1.00 13.02 H new ATOM 0 HD23 LEU A 26 0.313 -7.626 -4.869 1.00 13.02 H new ATOM 384 N ALA A 27 -2.667 -4.183 -4.850 1.00 24.34 N ATOM 385 CA ALA A 27 -2.567 -3.178 -5.901 1.00 33.43 C ATOM 386 C ALA A 27 -3.086 -1.827 -5.420 1.00 40.20 C ATOM 387 O ALA A 27 -2.824 -0.794 -6.037 1.00 65.25 O ATOM 388 CB ALA A 27 -3.332 -3.629 -7.136 1.00 63.40 C ATOM 0 H ALA A 27 -3.287 -4.963 -5.069 1.00 24.34 H new ATOM 0 HA ALA A 27 -1.515 -3.062 -6.160 1.00 33.43 H new ATOM 0 HB1 ALA A 27 -3.249 -2.869 -7.913 1.00 63.40 H new ATOM 0 HB2 ALA A 27 -2.914 -4.568 -7.500 1.00 63.40 H new ATOM 0 HB3 ALA A 27 -4.382 -3.774 -6.881 1.00 63.40 H new ATOM 394 N HIS A 28 -3.824 -1.841 -4.314 1.00 52.21 N ATOM 395 CA HIS A 28 -4.380 -0.616 -3.751 1.00 21.03 C ATOM 396 C HIS A 28 -3.281 0.410 -3.490 1.00 43.13 C ATOM 397 O HIS A 28 -3.536 1.613 -3.470 1.00 35.34 O ATOM 398 CB HIS A 28 -5.127 -0.921 -2.452 1.00 75.00 C ATOM 399 CG HIS A 28 -6.582 -0.568 -2.501 1.00 72.00 C ATOM 400 ND1 HIS A 28 -7.125 0.487 -1.798 1.00 70.20 N ATOM 401 CD2 HIS A 28 -7.609 -1.135 -3.178 1.00 21.35 C ATOM 402 CE1 HIS A 28 -8.423 0.551 -2.037 1.00 5.53 C ATOM 403 NE2 HIS A 28 -8.741 -0.422 -2.872 1.00 12.51 N ATOM 0 H HIS A 28 -4.050 -2.687 -3.791 1.00 52.21 H new ATOM 0 HA HIS A 28 -5.079 -0.197 -4.475 1.00 21.03 H new ATOM 0 HB2 HIS A 28 -5.026 -1.982 -2.225 1.00 75.00 H new ATOM 0 HB3 HIS A 28 -4.656 -0.374 -1.635 1.00 75.00 H new ATOM 0 HD2 HIS A 28 -7.548 -1.989 -3.836 1.00 21.35 H new ATOM 0 HE1 HIS A 28 -9.107 1.275 -1.621 1.00 5.53 H new ATOM 0 HE2 HIS A 28 -9.676 -0.613 -3.231 1.00 12.51 H new ATOM 410 N GLN A 29 -2.060 -0.076 -3.291 1.00 1.21 N ATOM 411 CA GLN A 29 -0.923 0.800 -3.031 1.00 75.41 C ATOM 412 C GLN A 29 -0.070 0.970 -4.283 1.00 45.52 C ATOM 413 O GLN A 29 0.743 1.891 -4.371 1.00 53.22 O ATOM 414 CB GLN A 29 -0.072 0.238 -1.892 1.00 5.04 C ATOM 415 CG GLN A 29 0.449 -1.166 -2.155 1.00 45.04 C ATOM 416 CD GLN A 29 1.776 -1.434 -1.474 1.00 4.31 C ATOM 417 OE1 GLN A 29 2.830 -1.015 -1.955 1.00 62.23 O ATOM 418 NE2 GLN A 29 1.733 -2.134 -0.347 1.00 62.43 N ATOM 0 H GLN A 29 -1.833 -1.070 -3.305 1.00 1.21 H new ATOM 0 HA GLN A 29 -1.307 1.778 -2.741 1.00 75.41 H new ATOM 0 HB2 GLN A 29 0.774 0.904 -1.719 1.00 5.04 H new ATOM 0 HB3 GLN A 29 -0.664 0.231 -0.977 1.00 5.04 H new ATOM 0 HG2 GLN A 29 -0.286 -1.893 -1.809 1.00 45.04 H new ATOM 0 HG3 GLN A 29 0.560 -1.313 -3.229 1.00 45.04 H new ATOM 0 HE21 GLN A 29 0.838 -2.462 0.016 1.00 62.43 H new ATOM 0 HE22 GLN A 29 2.595 -2.344 0.156 1.00 62.43 H new ATOM 425 N ILE A 30 -0.260 0.078 -5.249 1.00 52.31 N ATOM 426 CA ILE A 30 0.491 0.132 -6.497 1.00 3.22 C ATOM 427 C ILE A 30 0.291 1.468 -7.203 1.00 13.42 C ATOM 428 O ILE A 30 1.191 1.967 -7.878 1.00 52.52 O ATOM 429 CB ILE A 30 0.083 -1.006 -7.450 1.00 60.01 C ATOM 430 CG1 ILE A 30 0.891 -2.270 -7.147 1.00 4.30 C ATOM 431 CG2 ILE A 30 0.278 -0.580 -8.898 1.00 74.43 C ATOM 432 CD1 ILE A 30 1.001 -2.577 -5.670 1.00 43.30 C ATOM 0 H ILE A 30 -0.928 -0.691 -5.191 1.00 52.31 H new ATOM 0 HA ILE A 30 1.543 0.016 -6.236 1.00 3.22 H new ATOM 0 HB ILE A 30 -0.973 -1.228 -7.296 1.00 60.01 H new ATOM 0 HG12 ILE A 30 0.428 -3.117 -7.652 1.00 4.30 H new ATOM 0 HG13 ILE A 30 1.893 -2.160 -7.563 1.00 4.30 H new ATOM 0 HG21 ILE A 30 -0.015 -1.395 -9.560 1.00 74.43 H new ATOM 0 HG22 ILE A 30 -0.338 0.295 -9.106 1.00 74.43 H new ATOM 0 HG23 ILE A 30 1.326 -0.334 -9.067 1.00 74.43 H new ATOM 0 HD11 ILE A 30 1.587 -3.486 -5.530 1.00 43.30 H new ATOM 0 HD12 ILE A 30 1.492 -1.747 -5.161 1.00 43.30 H new ATOM 0 HD13 ILE A 30 0.004 -2.720 -5.253 1.00 43.30 H new ATOM 443 N TYR A 31 -0.896 2.044 -7.041 1.00 72.34 N ATOM 444 CA TYR A 31 -1.217 3.323 -7.664 1.00 21.44 C ATOM 445 C TYR A 31 -1.250 4.440 -6.626 1.00 11.55 C ATOM 446 O TYR A 31 -1.769 5.526 -6.885 1.00 62.33 O ATOM 447 CB TYR A 31 -2.563 3.240 -8.385 1.00 24.23 C ATOM 448 CG TYR A 31 -3.691 2.746 -7.507 1.00 22.24 C ATOM 449 CD1 TYR A 31 -4.329 3.600 -6.617 1.00 73.01 C ATOM 450 CD2 TYR A 31 -4.117 1.425 -7.568 1.00 31.52 C ATOM 451 CE1 TYR A 31 -5.360 3.153 -5.813 1.00 2.55 C ATOM 452 CE2 TYR A 31 -5.147 0.969 -6.768 1.00 0.41 C ATOM 453 CZ TYR A 31 -5.765 1.837 -5.891 1.00 71.13 C ATOM 454 OH TYR A 31 -6.791 1.389 -5.093 1.00 75.24 O ATOM 0 H TYR A 31 -1.651 1.645 -6.484 1.00 72.34 H new ATOM 0 HA TYR A 31 -0.438 3.550 -8.391 1.00 21.44 H new ATOM 0 HB2 TYR A 31 -2.820 4.226 -8.772 1.00 24.23 H new ATOM 0 HB3 TYR A 31 -2.465 2.576 -9.244 1.00 24.23 H new ATOM 0 HD1 TYR A 31 -4.014 4.631 -6.552 1.00 73.01 H new ATOM 0 HD2 TYR A 31 -3.635 0.743 -8.253 1.00 31.52 H new ATOM 0 HE1 TYR A 31 -5.846 3.831 -5.127 1.00 2.55 H new ATOM 0 HE2 TYR A 31 -5.467 -0.061 -6.829 1.00 0.41 H new ATOM 0 HH TYR A 31 -7.114 0.526 -5.428 1.00 75.24 H new ATOM 463 N GLN A 32 -0.693 4.165 -5.451 1.00 72.23 N ATOM 464 CA GLN A 32 -0.660 5.147 -4.374 1.00 23.25 C ATOM 465 C GLN A 32 0.669 5.896 -4.360 1.00 54.34 C ATOM 466 O GLN A 32 0.723 7.078 -4.022 1.00 13.13 O ATOM 467 CB GLN A 32 -0.886 4.462 -3.024 1.00 52.41 C ATOM 468 CG GLN A 32 -2.353 4.254 -2.687 1.00 73.20 C ATOM 469 CD GLN A 32 -2.896 5.322 -1.758 1.00 33.22 C ATOM 470 OE1 GLN A 32 -2.223 5.742 -0.816 1.00 5.23 O ATOM 471 NE2 GLN A 32 -4.119 5.767 -2.018 1.00 52.23 N ATOM 0 H GLN A 32 -0.259 3.271 -5.221 1.00 72.23 H new ATOM 0 HA GLN A 32 -1.460 5.866 -4.548 1.00 23.25 H new ATOM 0 HB2 GLN A 32 -0.382 3.496 -3.027 1.00 52.41 H new ATOM 0 HB3 GLN A 32 -0.423 5.061 -2.240 1.00 52.41 H new ATOM 0 HG2 GLN A 32 -2.936 4.248 -3.608 1.00 73.20 H new ATOM 0 HG3 GLN A 32 -2.480 3.276 -2.223 1.00 73.20 H new ATOM 0 HE21 GLN A 32 -4.641 5.391 -2.809 1.00 52.23 H new ATOM 0 HE22 GLN A 32 -4.537 6.485 -1.426 1.00 52.23 H new ATOM 478 N PHE A 33 1.738 5.200 -4.732 1.00 32.14 N ATOM 479 CA PHE A 33 3.068 5.799 -4.761 1.00 60.53 C ATOM 480 C PHE A 33 3.328 6.479 -6.103 1.00 12.15 C ATOM 481 O PHE A 33 4.327 7.177 -6.274 1.00 52.44 O ATOM 482 CB PHE A 33 4.136 4.734 -4.502 1.00 34.14 C ATOM 483 CG PHE A 33 4.331 3.788 -5.650 1.00 62.33 C ATOM 484 CD1 PHE A 33 5.183 4.111 -6.694 1.00 73.44 C ATOM 485 CD2 PHE A 33 3.662 2.574 -5.686 1.00 1.10 C ATOM 486 CE1 PHE A 33 5.363 3.241 -7.754 1.00 21.34 C ATOM 487 CE2 PHE A 33 3.839 1.700 -6.743 1.00 24.32 C ATOM 488 CZ PHE A 33 4.692 2.033 -7.777 1.00 54.31 C ATOM 0 H PHE A 33 1.710 4.221 -5.017 1.00 32.14 H new ATOM 0 HA PHE A 33 3.117 6.552 -3.975 1.00 60.53 H new ATOM 0 HB2 PHE A 33 5.083 5.227 -4.283 1.00 34.14 H new ATOM 0 HB3 PHE A 33 3.861 4.164 -3.615 1.00 34.14 H new ATOM 0 HD1 PHE A 33 5.712 5.052 -6.680 1.00 73.44 H new ATOM 0 HD2 PHE A 33 2.995 2.308 -4.879 1.00 1.10 H new ATOM 0 HE1 PHE A 33 6.028 3.505 -8.563 1.00 21.34 H new ATOM 0 HE2 PHE A 33 3.311 0.758 -6.760 1.00 24.32 H new ATOM 0 HZ PHE A 33 4.834 1.351 -8.602 1.00 54.31 H new ATOM 497 N THR A 34 2.420 6.270 -7.051 1.00 62.52 N ATOM 498 CA THR A 34 2.551 6.859 -8.377 1.00 52.40 C ATOM 499 C THR A 34 1.332 7.707 -8.724 1.00 4.02 C ATOM 500 O THR A 34 1.447 8.911 -8.955 1.00 25.14 O ATOM 501 CB THR A 34 2.734 5.778 -9.459 1.00 60.51 C ATOM 502 OG1 THR A 34 2.050 6.162 -10.656 1.00 73.34 O ATOM 503 CG2 THR A 34 2.206 4.435 -8.975 1.00 64.32 C ATOM 0 H THR A 34 1.586 5.697 -6.925 1.00 62.52 H new ATOM 0 HA THR A 34 3.438 7.492 -8.354 1.00 52.40 H new ATOM 0 HB THR A 34 3.799 5.679 -9.667 1.00 60.51 H new ATOM 0 HG1 THR A 34 2.173 5.470 -11.339 1.00 73.34 H new ATOM 0 HG21 THR A 34 2.346 3.687 -9.755 1.00 64.32 H new ATOM 0 HG22 THR A 34 2.749 4.132 -8.080 1.00 64.32 H new ATOM 0 HG23 THR A 34 1.145 4.524 -8.743 1.00 64.32 H new ATOM 511 N ASP A 35 0.166 7.073 -8.758 1.00 44.44 N ATOM 512 CA ASP A 35 -1.074 7.770 -9.076 1.00 74.43 C ATOM 513 C ASP A 35 -0.928 8.586 -10.356 1.00 63.45 C ATOM 514 O ASP A 35 -1.157 9.795 -10.366 1.00 62.31 O ATOM 515 CB ASP A 35 -1.481 8.684 -7.919 1.00 13.02 C ATOM 516 CG ASP A 35 -2.975 8.937 -7.878 1.00 54.30 C ATOM 517 OD1 ASP A 35 -3.512 9.477 -8.867 1.00 51.04 O ATOM 518 OD2 ASP A 35 -3.607 8.596 -6.857 1.00 53.12 O ATOM 0 H ASP A 35 0.053 6.077 -8.569 1.00 44.44 H new ATOM 0 HA ASP A 35 -1.852 7.022 -9.231 1.00 74.43 H new ATOM 0 HB2 ASP A 35 -1.166 8.235 -6.977 1.00 13.02 H new ATOM 0 HB3 ASP A 35 -0.957 9.635 -8.010 1.00 13.02 H new