USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 18 ASN : amide:sc= -0.016 X(o=-0.016,f=-0.15) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0675 K(o=-0.068,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.147 (180deg=-0.809) USER MOD Single : A 28 THR OG1 : rot 91:sc= 0.0614 USER MOD Single : A 29 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.141 14.067 4.921 1.00 70.43 N ATOM 223 CA GLY A 14 7.632 13.056 4.001 1.00 1.42 C ATOM 224 C GLY A 14 7.713 11.683 4.636 1.00 24.43 C ATOM 225 O GLY A 14 7.515 10.670 3.968 1.00 31.51 O ATOM 0 HA2 GLY A 14 6.977 13.012 3.131 1.00 1.42 H new ATOM 0 HA3 GLY A 14 8.620 13.345 3.642 1.00 1.42 H new ATOM 229 N VAL A 15 8.004 11.649 5.934 1.00 62.34 N ATOM 230 CA VAL A 15 8.109 10.390 6.660 1.00 74.55 C ATOM 231 C VAL A 15 6.912 9.490 6.378 1.00 52.44 C ATOM 232 O VAL A 15 7.030 8.263 6.374 1.00 32.14 O ATOM 233 CB VAL A 15 8.215 10.624 8.179 1.00 20.11 C ATOM 234 CG1 VAL A 15 6.872 11.057 8.746 1.00 70.41 C ATOM 235 CG2 VAL A 15 8.720 9.372 8.877 1.00 42.01 C ATOM 0 H VAL A 15 8.171 12.479 6.503 1.00 62.34 H new ATOM 0 HA VAL A 15 9.018 9.900 6.311 1.00 74.55 H new ATOM 0 HB VAL A 15 8.933 11.425 8.357 1.00 20.11 H new ATOM 0 HG11 VAL A 15 6.965 11.218 9.820 1.00 70.41 H new ATOM 0 HG12 VAL A 15 6.556 11.983 8.266 1.00 70.41 H new ATOM 0 HG13 VAL A 15 6.130 10.280 8.559 1.00 70.41 H new ATOM 0 HG21 VAL A 15 8.789 9.556 9.949 1.00 42.01 H new ATOM 0 HG22 VAL A 15 8.029 8.549 8.693 1.00 42.01 H new ATOM 0 HG23 VAL A 15 9.705 9.112 8.490 1.00 42.01 H new ATOM 245 N LEU A 16 5.759 10.106 6.141 1.00 12.03 N ATOM 246 CA LEU A 16 4.538 9.361 5.857 1.00 15.21 C ATOM 247 C LEU A 16 4.785 8.293 4.797 1.00 12.22 C ATOM 248 O LEU A 16 4.488 7.116 5.005 1.00 31.33 O ATOM 249 CB LEU A 16 3.433 10.311 5.392 1.00 52.25 C ATOM 250 CG LEU A 16 2.096 9.663 5.032 1.00 45.23 C ATOM 251 CD1 LEU A 16 1.602 8.790 6.177 1.00 11.20 C ATOM 252 CD2 LEU A 16 1.064 10.726 4.686 1.00 22.14 C ATOM 0 H LEU A 16 5.644 11.120 6.140 1.00 12.03 H new ATOM 0 HA LEU A 16 4.222 8.868 6.776 1.00 15.21 H new ATOM 0 HB2 LEU A 16 3.258 11.045 6.179 1.00 52.25 H new ATOM 0 HB3 LEU A 16 3.795 10.858 4.521 1.00 52.25 H new ATOM 0 HG LEU A 16 2.244 9.031 4.157 1.00 45.23 H new ATOM 0 HD11 LEU A 16 0.649 8.336 5.904 1.00 11.20 H new ATOM 0 HD12 LEU A 16 2.332 8.006 6.378 1.00 11.20 H new ATOM 0 HD13 LEU A 16 1.470 9.401 7.070 1.00 11.20 H new ATOM 0 HD21 LEU A 16 0.119 10.246 4.432 1.00 22.14 H new ATOM 0 HD22 LEU A 16 0.919 11.384 5.542 1.00 22.14 H new ATOM 0 HD23 LEU A 16 1.414 11.310 3.835 1.00 22.14 H new ATOM 264 N VAL A 17 5.334 8.709 3.661 1.00 73.00 N ATOM 265 CA VAL A 17 5.626 7.788 2.568 1.00 4.24 C ATOM 266 C VAL A 17 6.355 6.550 3.076 1.00 53.52 C ATOM 267 O VAL A 17 5.937 5.422 2.822 1.00 71.30 O ATOM 268 CB VAL A 17 6.479 8.463 1.478 1.00 73.21 C ATOM 269 CG1 VAL A 17 6.704 7.512 0.313 1.00 44.43 C ATOM 270 CG2 VAL A 17 5.819 9.749 1.005 1.00 33.12 C ATOM 0 H VAL A 17 5.586 9.679 3.473 1.00 73.00 H new ATOM 0 HA VAL A 17 4.669 7.492 2.137 1.00 4.24 H new ATOM 0 HB VAL A 17 7.450 8.715 1.905 1.00 73.21 H new ATOM 0 HG11 VAL A 17 7.309 8.005 -0.448 1.00 44.43 H new ATOM 0 HG12 VAL A 17 7.222 6.620 0.666 1.00 44.43 H new ATOM 0 HG13 VAL A 17 5.743 7.228 -0.115 1.00 44.43 H new ATOM 0 HG21 VAL A 17 6.436 10.213 0.235 1.00 33.12 H new ATOM 0 HG22 VAL A 17 4.835 9.523 0.595 1.00 33.12 H new ATOM 0 HG23 VAL A 17 5.713 10.434 1.846 1.00 33.12 H new ATOM 280 N ASN A 18 7.451 6.768 3.795 1.00 72.12 N ATOM 281 CA ASN A 18 8.242 5.669 4.339 1.00 22.52 C ATOM 282 C ASN A 18 7.346 4.652 5.040 1.00 1.41 C ATOM 283 O ASN A 18 7.341 3.471 4.691 1.00 2.11 O ATOM 284 CB ASN A 18 9.292 6.202 5.315 1.00 60.32 C ATOM 285 CG ASN A 18 10.693 5.735 4.969 1.00 2.50 C ATOM 286 OD1 ASN A 18 10.903 4.575 4.620 1.00 73.54 O ATOM 287 ND2 ASN A 18 11.657 6.642 5.067 1.00 10.22 N ATOM 0 H ASN A 18 7.812 7.696 4.015 1.00 72.12 H new ATOM 0 HA ASN A 18 8.748 5.172 3.511 1.00 22.52 H new ATOM 0 HB2 ASN A 18 9.265 7.292 5.314 1.00 60.32 H new ATOM 0 HB3 ASN A 18 9.043 5.877 6.325 1.00 60.32 H new ATOM 0 HD21 ASN A 18 12.620 6.388 4.848 1.00 10.22 H new ATOM 0 HD22 ASN A 18 11.434 7.593 5.361 1.00 10.22 H new ATOM 294 N GLU A 19 6.592 5.118 6.031 1.00 53.21 N ATOM 295 CA GLU A 19 5.695 4.248 6.781 1.00 30.03 C ATOM 296 C GLU A 19 4.854 3.392 5.839 1.00 25.42 C ATOM 297 O GLU A 19 4.785 2.171 5.988 1.00 73.33 O ATOM 298 CB GLU A 19 4.781 5.080 7.684 1.00 22.23 C ATOM 299 CG GLU A 19 5.522 5.810 8.792 1.00 34.23 C ATOM 300 CD GLU A 19 4.616 6.717 9.601 1.00 74.42 C ATOM 301 OE1 GLU A 19 3.404 6.423 9.683 1.00 22.54 O ATOM 302 OE2 GLU A 19 5.116 7.719 10.151 1.00 12.44 O ATOM 0 H GLU A 19 6.585 6.092 6.332 1.00 53.21 H new ATOM 0 HA GLU A 19 6.303 3.587 7.399 1.00 30.03 H new ATOM 0 HB2 GLU A 19 4.247 5.809 7.074 1.00 22.23 H new ATOM 0 HB3 GLU A 19 4.031 4.426 8.129 1.00 22.23 H new ATOM 0 HG2 GLU A 19 5.986 5.080 9.456 1.00 34.23 H new ATOM 0 HG3 GLU A 19 6.327 6.402 8.357 1.00 34.23 H new ATOM 309 N ILE A 20 4.215 4.040 4.871 1.00 33.44 N ATOM 310 CA ILE A 20 3.378 3.339 3.905 1.00 72.32 C ATOM 311 C ILE A 20 4.102 2.125 3.332 1.00 31.51 C ATOM 312 O ILE A 20 3.533 1.034 3.242 1.00 12.24 O ATOM 313 CB ILE A 20 2.956 4.264 2.749 1.00 54.31 C ATOM 314 CG1 ILE A 20 2.153 5.451 3.282 1.00 10.22 C ATOM 315 CG2 ILE A 20 2.147 3.490 1.718 1.00 43.32 C ATOM 316 CD1 ILE A 20 0.849 5.053 3.934 1.00 25.21 C ATOM 0 H ILE A 20 4.261 5.050 4.735 1.00 33.44 H new ATOM 0 HA ILE A 20 2.486 3.010 4.439 1.00 72.32 H new ATOM 0 HB ILE A 20 3.854 4.646 2.264 1.00 54.31 H new ATOM 0 HG12 ILE A 20 2.760 5.995 4.005 1.00 10.22 H new ATOM 0 HG13 ILE A 20 1.945 6.137 2.461 1.00 10.22 H new ATOM 0 HG21 ILE A 20 1.856 4.158 0.907 1.00 43.32 H new ATOM 0 HG22 ILE A 20 2.751 2.676 1.318 1.00 43.32 H new ATOM 0 HG23 ILE A 20 1.253 3.081 2.189 1.00 43.32 H new ATOM 0 HD11 ILE A 20 0.332 5.945 4.289 1.00 25.21 H new ATOM 0 HD12 ILE A 20 0.222 4.535 3.208 1.00 25.21 H new ATOM 0 HD13 ILE A 20 1.050 4.391 4.776 1.00 25.21 H new ATOM 328 N LEU A 21 5.357 2.318 2.947 1.00 33.12 N ATOM 329 CA LEU A 21 6.162 1.239 2.383 1.00 63.44 C ATOM 330 C LEU A 21 6.066 -0.017 3.246 1.00 3.50 C ATOM 331 O LEU A 21 5.796 -1.107 2.743 1.00 43.01 O ATOM 332 CB LEU A 21 7.621 1.675 2.258 1.00 74.22 C ATOM 333 CG LEU A 21 7.860 3.056 1.646 1.00 33.33 C ATOM 334 CD1 LEU A 21 9.345 3.292 1.423 1.00 32.54 C ATOM 335 CD2 LEU A 21 7.090 3.201 0.341 1.00 23.00 C ATOM 0 H LEU A 21 5.841 3.213 3.015 1.00 33.12 H new ATOM 0 HA LEU A 21 5.774 1.009 1.391 1.00 63.44 H new ATOM 0 HB2 LEU A 21 8.071 1.657 3.251 1.00 74.22 H new ATOM 0 HB3 LEU A 21 8.149 0.936 1.655 1.00 74.22 H new ATOM 0 HG LEU A 21 7.496 3.810 2.344 1.00 33.33 H new ATOM 0 HD11 LEU A 21 9.495 4.280 0.987 1.00 32.54 H new ATOM 0 HD12 LEU A 21 9.870 3.233 2.376 1.00 32.54 H new ATOM 0 HD13 LEU A 21 9.736 2.533 0.745 1.00 32.54 H new ATOM 0 HD21 LEU A 21 7.272 4.190 -0.081 1.00 23.00 H new ATOM 0 HD22 LEU A 21 7.422 2.439 -0.364 1.00 23.00 H new ATOM 0 HD23 LEU A 21 6.024 3.078 0.532 1.00 23.00 H new ATOM 347 N ASN A 22 6.287 0.145 4.545 1.00 25.12 N ATOM 348 CA ASN A 22 6.225 -0.974 5.477 1.00 64.23 C ATOM 349 C ASN A 22 4.950 -1.785 5.270 1.00 11.11 C ATOM 350 O ASN A 22 5.002 -2.981 4.981 1.00 63.33 O ATOM 351 CB ASN A 22 6.290 -0.468 6.921 1.00 53.15 C ATOM 352 CG ASN A 22 7.598 -0.825 7.599 1.00 53.30 C ATOM 353 OD1 ASN A 22 7.681 -1.807 8.337 1.00 35.35 O ATOM 354 ND2 ASN A 22 8.630 -0.026 7.353 1.00 12.21 N ATOM 0 H ASN A 22 6.511 1.041 4.977 1.00 25.12 H new ATOM 0 HA ASN A 22 7.082 -1.620 5.286 1.00 64.23 H new ATOM 0 HB2 ASN A 22 6.163 0.614 6.930 1.00 53.15 H new ATOM 0 HB3 ASN A 22 5.462 -0.891 7.489 1.00 53.15 H new ATOM 0 HD21 ASN A 22 9.536 -0.216 7.782 1.00 12.21 H new ATOM 0 HD22 ASN A 22 8.517 0.777 6.735 1.00 12.21 H new ATOM 361 N HIS A 23 3.805 -1.127 5.415 1.00 13.33 N ATOM 362 CA HIS A 23 2.516 -1.785 5.242 1.00 2.31 C ATOM 363 C HIS A 23 2.478 -2.571 3.934 1.00 1.40 C ATOM 364 O HIS A 23 2.253 -3.780 3.931 1.00 10.14 O ATOM 365 CB HIS A 23 1.385 -0.756 5.265 1.00 52.44 C ATOM 366 CG HIS A 23 1.397 0.120 6.479 1.00 1.41 C ATOM 367 ND1 HIS A 23 2.102 1.303 6.548 1.00 73.21 N ATOM 368 CD2 HIS A 23 0.783 -0.021 7.678 1.00 4.15 C ATOM 369 CE1 HIS A 23 1.922 1.852 7.737 1.00 62.12 C ATOM 370 NE2 HIS A 23 1.125 1.069 8.441 1.00 44.43 N ATOM 0 H HIS A 23 3.744 -0.137 5.652 1.00 13.33 H new ATOM 0 HA HIS A 23 2.379 -2.482 6.069 1.00 2.31 H new ATOM 0 HB2 HIS A 23 1.456 -0.131 4.375 1.00 52.44 H new ATOM 0 HB3 HIS A 23 0.429 -1.278 5.213 1.00 52.44 H new ATOM 0 HD2 HIS A 23 0.144 -0.838 7.978 1.00 4.15 H new ATOM 0 HE1 HIS A 23 2.353 2.783 8.075 1.00 62.12 H new ATOM 0 HE2 HIS A 23 0.814 1.245 9.396 1.00 44.43 H new ATOM 378 N MET A 24 2.700 -1.872 2.824 1.00 43.25 N ATOM 379 CA MET A 24 2.693 -2.505 1.510 1.00 23.15 C ATOM 380 C MET A 24 3.554 -3.764 1.508 1.00 71.31 C ATOM 381 O MET A 24 3.076 -4.855 1.189 1.00 4.40 O ATOM 382 CB MET A 24 3.196 -1.528 0.448 1.00 2.51 C ATOM 383 CG MET A 24 2.435 -0.212 0.422 1.00 2.55 C ATOM 384 SD MET A 24 1.310 -0.087 -0.980 1.00 15.44 S ATOM 385 CE MET A 24 -0.209 0.382 -0.156 1.00 5.14 C ATOM 0 H MET A 24 2.886 -0.869 2.809 1.00 43.25 H new ATOM 0 HA MET A 24 1.667 -2.788 1.276 1.00 23.15 H new ATOM 0 HB2 MET A 24 4.252 -1.324 0.625 1.00 2.51 H new ATOM 0 HB3 MET A 24 3.123 -2.000 -0.532 1.00 2.51 H new ATOM 0 HG2 MET A 24 1.869 -0.106 1.347 1.00 2.55 H new ATOM 0 HG3 MET A 24 3.146 0.613 0.387 1.00 2.55 H new ATOM 0 HE1 MET A 24 -1.003 0.498 -0.894 1.00 5.14 H new ATOM 0 HE2 MET A 24 -0.489 -0.392 0.559 1.00 5.14 H new ATOM 0 HE3 MET A 24 -0.062 1.326 0.369 1.00 5.14 H new ATOM 395 N LYS A 25 4.824 -3.609 1.865 1.00 0.04 N ATOM 396 CA LYS A 25 5.751 -4.733 1.905 1.00 11.44 C ATOM 397 C LYS A 25 5.141 -5.916 2.649 1.00 31.50 C ATOM 398 O LYS A 25 5.088 -7.029 2.128 1.00 71.32 O ATOM 399 CB LYS A 25 7.062 -4.316 2.577 1.00 34.34 C ATOM 400 CG LYS A 25 7.743 -3.137 1.902 1.00 61.22 C ATOM 401 CD LYS A 25 8.801 -3.597 0.913 1.00 23.44 C ATOM 402 CE LYS A 25 10.155 -3.770 1.585 1.00 30.04 C ATOM 403 NZ LYS A 25 10.307 -5.124 2.186 1.00 73.21 N ATOM 0 H LYS A 25 5.235 -2.714 2.131 1.00 0.04 H new ATOM 0 HA LYS A 25 5.956 -5.038 0.879 1.00 11.44 H new ATOM 0 HB2 LYS A 25 6.862 -4.062 3.618 1.00 34.34 H new ATOM 0 HB3 LYS A 25 7.745 -5.166 2.581 1.00 34.34 H new ATOM 0 HG2 LYS A 25 6.998 -2.533 1.385 1.00 61.22 H new ATOM 0 HG3 LYS A 25 8.202 -2.499 2.657 1.00 61.22 H new ATOM 0 HD2 LYS A 25 8.494 -4.541 0.463 1.00 23.44 H new ATOM 0 HD3 LYS A 25 8.885 -2.871 0.105 1.00 23.44 H new ATOM 0 HE2 LYS A 25 10.947 -3.606 0.854 1.00 30.04 H new ATOM 0 HE3 LYS A 25 10.275 -3.013 2.360 1.00 30.04 H new ATOM 0 HZ1 LYS A 25 11.318 -5.351 2.280 1.00 73.21 H new ATOM 0 HZ2 LYS A 25 9.860 -5.139 3.125 1.00 73.21 H new ATOM 0 HZ3 LYS A 25 9.850 -5.829 1.573 1.00 73.21 H new ATOM 417 N ARG A 26 4.678 -5.667 3.870 1.00 24.10 N ATOM 418 CA ARG A 26 4.070 -6.712 4.686 1.00 73.01 C ATOM 419 C ARG A 26 3.037 -7.495 3.882 1.00 40.11 C ATOM 420 O ARG A 26 2.921 -8.712 4.021 1.00 2.01 O ATOM 421 CB ARG A 26 3.415 -6.103 5.926 1.00 22.42 C ATOM 422 CG ARG A 26 4.385 -5.864 7.072 1.00 21.01 C ATOM 423 CD ARG A 26 3.688 -5.961 8.420 1.00 63.44 C ATOM 424 NE ARG A 26 2.537 -5.069 8.507 1.00 3.21 N ATOM 425 CZ ARG A 26 1.715 -5.030 9.551 1.00 11.21 C ATOM 426 NH1 ARG A 26 1.917 -5.829 10.589 1.00 4.31 N ATOM 427 NH2 ARG A 26 0.687 -4.190 9.557 1.00 2.31 N ATOM 0 H ARG A 26 4.712 -4.750 4.316 1.00 24.10 H new ATOM 0 HA ARG A 26 4.856 -7.398 5.000 1.00 73.01 H new ATOM 0 HB2 ARG A 26 2.949 -5.156 5.652 1.00 22.42 H new ATOM 0 HB3 ARG A 26 2.618 -6.764 6.267 1.00 22.42 H new ATOM 0 HG2 ARG A 26 5.193 -6.595 7.025 1.00 21.01 H new ATOM 0 HG3 ARG A 26 4.840 -4.879 6.966 1.00 21.01 H new ATOM 0 HD2 ARG A 26 3.364 -6.988 8.587 1.00 63.44 H new ATOM 0 HD3 ARG A 26 4.396 -5.717 9.212 1.00 63.44 H new ATOM 0 HE ARG A 26 2.353 -4.441 7.724 1.00 3.21 H new ATOM 0 HH11 ARG A 26 2.705 -6.476 10.588 1.00 4.31 H new ATOM 0 HH12 ARG A 26 1.284 -5.796 11.388 1.00 4.31 H new ATOM 0 HH21 ARG A 26 0.527 -3.574 8.760 1.00 2.31 H new ATOM 0 HH22 ARG A 26 0.057 -4.161 10.359 1.00 2.31 H new ATOM 441 N ALA A 27 2.286 -6.788 3.044 1.00 14.33 N ATOM 442 CA ALA A 27 1.263 -7.416 2.218 1.00 31.13 C ATOM 443 C ALA A 27 1.864 -8.498 1.328 1.00 12.12 C ATOM 444 O ALA A 27 1.344 -9.612 1.250 1.00 32.23 O ATOM 445 CB ALA A 27 0.549 -6.370 1.373 1.00 12.44 C ATOM 0 H ALA A 27 2.367 -5.779 2.919 1.00 14.33 H new ATOM 0 HA ALA A 27 0.537 -7.888 2.880 1.00 31.13 H new ATOM 0 HB1 ALA A 27 -0.212 -6.854 0.761 1.00 12.44 H new ATOM 0 HB2 ALA A 27 0.077 -5.635 2.026 1.00 12.44 H new ATOM 0 HB3 ALA A 27 1.270 -5.870 0.726 1.00 12.44 H new ATOM 451 N THR A 28 2.963 -8.164 0.657 1.00 43.30 N ATOM 452 CA THR A 28 3.633 -9.106 -0.229 1.00 13.30 C ATOM 453 C THR A 28 4.118 -10.332 0.536 1.00 4.43 C ATOM 454 O THR A 28 4.331 -11.394 -0.046 1.00 42.34 O ATOM 455 CB THR A 28 4.831 -8.452 -0.941 1.00 34.43 C ATOM 456 OG1 THR A 28 4.614 -7.042 -1.072 1.00 43.22 O ATOM 457 CG2 THR A 28 5.045 -9.067 -2.317 1.00 70.33 C ATOM 0 H THR A 28 3.407 -7.247 0.711 1.00 43.30 H new ATOM 0 HA THR A 28 2.900 -9.414 -0.975 1.00 13.30 H new ATOM 0 HB THR A 28 5.723 -8.628 -0.339 1.00 34.43 H new ATOM 0 HG1 THR A 28 4.987 -6.580 -0.292 1.00 43.22 H new ATOM 0 HG21 THR A 28 5.897 -8.589 -2.801 1.00 70.33 H new ATOM 0 HG22 THR A 28 5.239 -10.134 -2.212 1.00 70.33 H new ATOM 0 HG23 THR A 28 4.152 -8.919 -2.925 1.00 70.33 H new ATOM 465 N GLN A 29 4.292 -10.175 1.847 1.00 73.31 N ATOM 466 CA GLN A 29 4.752 -11.271 2.692 1.00 12.54 C ATOM 467 C GLN A 29 3.623 -12.257 2.969 1.00 24.44 C ATOM 468 O GLN A 29 3.854 -13.353 3.479 1.00 24.14 O ATOM 469 CB GLN A 29 5.305 -10.727 4.009 1.00 24.51 C ATOM 470 CG GLN A 29 6.290 -9.580 3.831 1.00 23.32 C ATOM 471 CD GLN A 29 7.278 -9.831 2.710 1.00 51.22 C ATOM 472 OE1 GLN A 29 7.735 -10.958 2.510 1.00 33.12 O ATOM 473 NE2 GLN A 29 7.616 -8.780 1.973 1.00 21.01 N ATOM 0 H GLN A 29 4.121 -9.301 2.344 1.00 73.31 H new ATOM 0 HA GLN A 29 5.546 -11.797 2.162 1.00 12.54 H new ATOM 0 HB2 GLN A 29 4.475 -10.389 4.629 1.00 24.51 H new ATOM 0 HB3 GLN A 29 5.797 -11.536 4.548 1.00 24.51 H new ATOM 0 HG2 GLN A 29 5.740 -8.661 3.627 1.00 23.32 H new ATOM 0 HG3 GLN A 29 6.834 -9.425 4.763 1.00 23.32 H new ATOM 0 HE21 GLN A 29 7.213 -7.865 2.174 1.00 21.01 H new ATOM 0 HE22 GLN A 29 8.279 -8.887 1.205 1.00 21.01 H new ATOM 482 N ILE A 30 2.400 -11.860 2.629 1.00 44.43 N ATOM 483 CA ILE A 30 1.235 -12.710 2.841 1.00 3.10 C ATOM 484 C ILE A 30 0.514 -12.990 1.528 1.00 22.21 C ATOM 485 O ILE A 30 -0.610 -12.540 1.301 1.00 35.43 O ATOM 486 CB ILE A 30 0.246 -12.072 3.832 1.00 3.11 C ATOM 487 CG1 ILE A 30 0.965 -11.682 5.126 1.00 33.01 C ATOM 488 CG2 ILE A 30 -0.901 -13.027 4.125 1.00 12.24 C ATOM 489 CD1 ILE A 30 1.593 -12.857 5.845 1.00 1.03 C ATOM 0 H ILE A 30 2.191 -10.956 2.206 1.00 44.43 H new ATOM 0 HA ILE A 30 1.600 -13.648 3.259 1.00 3.10 H new ATOM 0 HB ILE A 30 -0.165 -11.169 3.381 1.00 3.11 H new ATOM 0 HG12 ILE A 30 1.740 -10.951 4.896 1.00 33.01 H new ATOM 0 HG13 ILE A 30 0.255 -11.194 5.794 1.00 33.01 H new ATOM 0 HG21 ILE A 30 -1.592 -12.561 4.828 1.00 12.24 H new ATOM 0 HG22 ILE A 30 -1.427 -13.259 3.199 1.00 12.24 H new ATOM 0 HG23 ILE A 30 -0.507 -13.946 4.559 1.00 12.24 H new ATOM 0 HD11 ILE A 30 2.085 -12.507 6.753 1.00 1.03 H new ATOM 0 HD12 ILE A 30 0.820 -13.579 6.106 1.00 1.03 H new ATOM 0 HD13 ILE A 30 2.327 -13.332 5.194 1.00 1.03 H new ATOM 501 N PRO A 31 1.171 -13.752 0.641 1.00 21.40 N ATOM 502 CA PRO A 31 0.608 -14.112 -0.664 1.00 44.52 C ATOM 503 C PRO A 31 -0.560 -15.086 -0.546 1.00 3.31 C ATOM 504 O PRO A 31 -1.128 -15.513 -1.548 1.00 35.55 O ATOM 505 CB PRO A 31 1.784 -14.774 -1.385 1.00 52.14 C ATOM 506 CG PRO A 31 2.655 -15.292 -0.294 1.00 1.11 C ATOM 507 CD PRO A 31 2.512 -14.323 0.846 1.00 60.34 C ATOM 0 HA PRO A 31 0.202 -13.245 -1.185 1.00 44.52 H new ATOM 0 HB2 PRO A 31 1.446 -15.579 -2.037 1.00 52.14 H new ATOM 0 HB3 PRO A 31 2.317 -14.059 -2.011 1.00 52.14 H new ATOM 0 HG2 PRO A 31 2.350 -16.295 0.006 1.00 1.11 H new ATOM 0 HG3 PRO A 31 3.692 -15.359 -0.621 1.00 1.11 H new ATOM 0 HD2 PRO A 31 2.593 -14.823 1.811 1.00 60.34 H new ATOM 0 HD3 PRO A 31 3.284 -13.554 0.820 1.00 60.34 H new ATOM 515 N SER A 32 -0.911 -15.431 0.689 1.00 2.24 N ATOM 516 CA SER A 32 -2.010 -16.357 0.940 1.00 30.31 C ATOM 517 C SER A 32 -3.244 -15.965 0.135 1.00 34.34 C ATOM 518 O SER A 32 -3.946 -16.821 -0.406 1.00 64.34 O ATOM 519 CB SER A 32 -2.349 -16.388 2.433 1.00 13.44 C ATOM 520 OG SER A 32 -1.300 -16.977 3.181 1.00 35.43 O ATOM 0 H SER A 32 -0.451 -15.084 1.531 1.00 2.24 H new ATOM 0 HA SER A 32 -1.693 -17.352 0.626 1.00 30.31 H new ATOM 0 HB2 SER A 32 -2.529 -15.374 2.789 1.00 13.44 H new ATOM 0 HB3 SER A 32 -3.270 -16.949 2.589 1.00 13.44 H new ATOM 0 HG SER A 32 -1.540 -16.984 4.131 1.00 35.43 H new ATOM 526 N TYR A 33 -3.505 -14.665 0.058 1.00 24.22 N ATOM 527 CA TYR A 33 -4.658 -14.157 -0.678 1.00 72.43 C ATOM 528 C TYR A 33 -4.730 -14.779 -2.070 1.00 23.14 C ATOM 529 O TYR A 33 -5.813 -14.945 -2.633 1.00 62.55 O ATOM 530 CB TYR A 33 -4.586 -12.633 -0.792 1.00 65.40 C ATOM 531 CG TYR A 33 -3.343 -12.136 -1.495 1.00 63.12 C ATOM 532 CD1 TYR A 33 -3.222 -12.221 -2.877 1.00 71.24 C ATOM 533 CD2 TYR A 33 -2.290 -11.582 -0.777 1.00 34.43 C ATOM 534 CE1 TYR A 33 -2.088 -11.769 -3.524 1.00 42.22 C ATOM 535 CE2 TYR A 33 -1.153 -11.126 -1.417 1.00 1.03 C ATOM 536 CZ TYR A 33 -1.056 -11.221 -2.789 1.00 5.35 C ATOM 537 OH TYR A 33 0.075 -10.769 -3.428 1.00 62.12 O ATOM 0 H TYR A 33 -2.934 -13.943 0.496 1.00 24.22 H new ATOM 0 HA TYR A 33 -5.559 -14.431 -0.128 1.00 72.43 H new ATOM 0 HB2 TYR A 33 -5.464 -12.275 -1.329 1.00 65.40 H new ATOM 0 HB3 TYR A 33 -4.625 -12.200 0.208 1.00 65.40 H new ATOM 0 HD1 TYR A 33 -4.028 -12.648 -3.455 1.00 71.24 H new ATOM 0 HD2 TYR A 33 -2.361 -11.507 0.298 1.00 34.43 H new ATOM 0 HE1 TYR A 33 -2.009 -11.844 -4.599 1.00 42.22 H new ATOM 0 HE2 TYR A 33 -0.344 -10.697 -0.845 1.00 1.03 H new ATOM 0 HH TYR A 33 0.704 -10.412 -2.767 1.00 62.12 H new ATOM 547 N LYS A 34 -3.570 -15.122 -2.619 1.00 34.21 N ATOM 548 CA LYS A 34 -3.499 -15.728 -3.943 1.00 12.42 C ATOM 549 C LYS A 34 -4.466 -16.901 -4.058 1.00 53.41 C ATOM 550 O LYS A 34 -4.974 -17.198 -5.140 1.00 55.43 O ATOM 551 CB LYS A 34 -2.073 -16.198 -4.236 1.00 53.54 C ATOM 552 CG LYS A 34 -1.109 -15.065 -4.542 1.00 44.44 C ATOM 553 CD LYS A 34 0.337 -15.498 -4.360 1.00 71.22 C ATOM 554 CE LYS A 34 0.913 -16.073 -5.646 1.00 64.44 C ATOM 555 NZ LYS A 34 2.145 -16.870 -5.394 1.00 31.32 N ATOM 0 H LYS A 34 -2.665 -14.990 -2.167 1.00 34.21 H new ATOM 0 HA LYS A 34 -3.784 -14.973 -4.676 1.00 12.42 H new ATOM 0 HB2 LYS A 34 -1.701 -16.759 -3.378 1.00 53.54 H new ATOM 0 HB3 LYS A 34 -2.093 -16.885 -5.082 1.00 53.54 H new ATOM 0 HG2 LYS A 34 -1.261 -14.723 -5.566 1.00 44.44 H new ATOM 0 HG3 LYS A 34 -1.321 -14.219 -3.888 1.00 44.44 H new ATOM 0 HD2 LYS A 34 0.936 -14.645 -4.041 1.00 71.22 H new ATOM 0 HD3 LYS A 34 0.398 -16.244 -3.567 1.00 71.22 H new ATOM 0 HE2 LYS A 34 0.166 -16.703 -6.129 1.00 64.44 H new ATOM 0 HE3 LYS A 34 1.141 -15.261 -6.337 1.00 64.44 H new ATOM 0 HZ1 LYS A 34 2.507 -17.244 -6.294 1.00 31.32 H new ATOM 0 HZ2 LYS A 34 2.867 -16.263 -4.956 1.00 31.32 H new ATOM 0 HZ3 LYS A 34 1.923 -17.660 -4.755 1.00 31.32 H new ATOM 569 N LYS A 35 -4.720 -17.565 -2.935 1.00 54.31 N ATOM 570 CA LYS A 35 -5.630 -18.704 -2.908 1.00 42.14 C ATOM 571 C LYS A 35 -7.077 -18.248 -3.052 1.00 65.13 C ATOM 572 O LYS A 35 -7.867 -18.872 -3.761 1.00 32.53 O ATOM 573 CB LYS A 35 -5.457 -19.488 -1.605 1.00 4.01 C ATOM 574 CG LYS A 35 -5.148 -20.960 -1.818 1.00 2.22 C ATOM 575 CD LYS A 35 -4.726 -21.634 -0.522 1.00 35.21 C ATOM 576 CE LYS A 35 -5.857 -22.458 0.073 1.00 42.02 C ATOM 577 NZ LYS A 35 -6.700 -21.655 1.001 1.00 65.23 N ATOM 0 H LYS A 35 -4.308 -17.334 -2.031 1.00 54.31 H new ATOM 0 HA LYS A 35 -5.388 -19.352 -3.750 1.00 42.14 H new ATOM 0 HB2 LYS A 35 -4.653 -19.037 -1.023 1.00 4.01 H new ATOM 0 HB3 LYS A 35 -6.368 -19.398 -1.013 1.00 4.01 H new ATOM 0 HG2 LYS A 35 -6.027 -21.463 -2.221 1.00 2.22 H new ATOM 0 HG3 LYS A 35 -4.354 -21.063 -2.558 1.00 2.22 H new ATOM 0 HD2 LYS A 35 -3.866 -22.277 -0.709 1.00 35.21 H new ATOM 0 HD3 LYS A 35 -4.409 -20.878 0.196 1.00 35.21 H new ATOM 0 HE2 LYS A 35 -6.478 -22.855 -0.730 1.00 42.02 H new ATOM 0 HE3 LYS A 35 -5.442 -23.312 0.607 1.00 42.02 H new ATOM 0 HZ1 LYS A 35 -7.459 -22.253 1.385 1.00 65.23 H new ATOM 0 HZ2 LYS A 35 -6.113 -21.297 1.781 1.00 65.23 H new ATOM 0 HZ3 LYS A 35 -7.117 -20.854 0.486 1.00 65.23 H new