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 Set 1.1: A 33 TYR OH : rot 180:sc= -0.0541 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -111:sc= 0.56 (180deg=0) USER MOD Set 2.1: A 28 THR OG1 : rot -57:sc= 0.925 USER MOD Set 2.2: A 29 GLN : amide:sc= -0.791 K(o=0.13,f=-1.3) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0703 K(o=-0.07,f=-2.4) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.098 13.305 4.218 1.00 10.00 N ATOM 223 CA GLY A 14 8.047 12.250 3.911 1.00 65.10 C ATOM 224 C GLY A 14 7.838 11.017 4.769 1.00 10.12 C ATOM 225 O GLY A 14 7.731 9.904 4.253 1.00 24.11 O ATOM 0 HA2 GLY A 14 7.956 11.977 2.860 1.00 65.10 H new ATOM 0 HA3 GLY A 14 9.061 12.623 4.057 1.00 65.10 H new ATOM 229 N VAL A 15 7.783 11.213 6.084 1.00 11.03 N ATOM 230 CA VAL A 15 7.588 10.108 7.014 1.00 44.40 C ATOM 231 C VAL A 15 6.434 9.215 6.573 1.00 44.45 C ATOM 232 O VAL A 15 6.539 7.989 6.597 1.00 54.23 O ATOM 233 CB VAL A 15 7.311 10.618 8.440 1.00 10.42 C ATOM 234 CG1 VAL A 15 7.195 9.453 9.412 1.00 53.23 C ATOM 235 CG2 VAL A 15 8.403 11.585 8.881 1.00 63.35 C ATOM 0 H VAL A 15 7.871 12.127 6.528 1.00 11.03 H new ATOM 0 HA VAL A 15 8.511 9.529 7.015 1.00 44.40 H new ATOM 0 HB VAL A 15 6.361 11.153 8.438 1.00 10.42 H new ATOM 0 HG11 VAL A 15 6.999 9.834 10.414 1.00 53.23 H new ATOM 0 HG12 VAL A 15 6.376 8.803 9.104 1.00 53.23 H new ATOM 0 HG13 VAL A 15 8.127 8.887 9.414 1.00 53.23 H new ATOM 0 HG21 VAL A 15 8.192 11.936 9.891 1.00 63.35 H new ATOM 0 HG22 VAL A 15 9.367 11.076 8.868 1.00 63.35 H new ATOM 0 HG23 VAL A 15 8.432 12.436 8.200 1.00 63.35 H new ATOM 245 N LEU A 16 5.332 9.840 6.170 1.00 74.12 N ATOM 246 CA LEU A 16 4.156 9.101 5.721 1.00 63.03 C ATOM 247 C LEU A 16 4.543 8.017 4.719 1.00 21.33 C ATOM 248 O LEU A 16 4.239 6.841 4.913 1.00 54.01 O ATOM 249 CB LEU A 16 3.141 10.056 5.093 1.00 61.10 C ATOM 250 CG LEU A 16 1.769 9.458 4.768 1.00 54.11 C ATOM 251 CD1 LEU A 16 1.121 8.899 6.025 1.00 54.11 C ATOM 252 CD2 LEU A 16 0.873 10.504 4.122 1.00 1.32 C ATOM 0 H LEU A 16 5.228 10.854 6.145 1.00 74.12 H new ATOM 0 HA LEU A 16 3.705 8.620 6.589 1.00 63.03 H new ATOM 0 HB2 LEU A 16 2.997 10.898 5.770 1.00 61.10 H new ATOM 0 HB3 LEU A 16 3.568 10.455 4.173 1.00 61.10 H new ATOM 0 HG LEU A 16 1.906 8.640 4.061 1.00 54.11 H new ATOM 0 HD11 LEU A 16 0.147 8.478 5.776 1.00 54.11 H new ATOM 0 HD12 LEU A 16 1.756 8.120 6.446 1.00 54.11 H new ATOM 0 HD13 LEU A 16 0.995 9.698 6.755 1.00 54.11 H new ATOM 0 HD21 LEU A 16 -0.098 10.063 3.897 1.00 1.32 H new ATOM 0 HD22 LEU A 16 0.741 11.342 4.806 1.00 1.32 H new ATOM 0 HD23 LEU A 16 1.333 10.857 3.199 1.00 1.32 H new ATOM 264 N VAL A 17 5.215 8.424 3.647 1.00 74.42 N ATOM 265 CA VAL A 17 5.647 7.488 2.614 1.00 4.14 C ATOM 266 C VAL A 17 6.330 6.271 3.227 1.00 44.20 C ATOM 267 O VAL A 17 5.960 5.133 2.943 1.00 15.31 O ATOM 268 CB VAL A 17 6.612 8.157 1.620 1.00 33.45 C ATOM 269 CG1 VAL A 17 6.978 7.195 0.499 1.00 41.35 C ATOM 270 CG2 VAL A 17 6.000 9.431 1.057 1.00 1.33 C ATOM 0 H VAL A 17 5.472 9.395 3.471 1.00 74.42 H new ATOM 0 HA VAL A 17 4.751 7.169 2.081 1.00 4.14 H new ATOM 0 HB VAL A 17 7.525 8.423 2.153 1.00 33.45 H new ATOM 0 HG11 VAL A 17 7.661 7.687 -0.194 1.00 41.35 H new ATOM 0 HG12 VAL A 17 7.460 6.313 0.920 1.00 41.35 H new ATOM 0 HG13 VAL A 17 6.075 6.896 -0.033 1.00 41.35 H new ATOM 0 HG21 VAL A 17 6.697 9.890 0.356 1.00 1.33 H new ATOM 0 HG22 VAL A 17 5.071 9.191 0.540 1.00 1.33 H new ATOM 0 HG23 VAL A 17 5.793 10.126 1.871 1.00 1.33 H new ATOM 280 N ASN A 18 7.325 6.519 4.071 1.00 14.11 N ATOM 281 CA ASN A 18 8.060 5.442 4.725 1.00 1.54 C ATOM 282 C ASN A 18 7.104 4.420 5.329 1.00 3.12 C ATOM 283 O ASN A 18 7.160 3.236 5.003 1.00 73.24 O ATOM 284 CB ASN A 18 8.974 6.009 5.814 1.00 11.53 C ATOM 285 CG ASN A 18 10.415 5.564 5.648 1.00 32.24 C ATOM 286 OD1 ASN A 18 10.704 4.369 5.586 1.00 25.22 O ATOM 287 ND2 ASN A 18 11.326 6.528 5.576 1.00 3.41 N ATOM 0 H ASN A 18 7.642 7.456 4.319 1.00 14.11 H new ATOM 0 HA ASN A 18 8.669 4.942 3.972 1.00 1.54 H new ATOM 0 HB2 ASN A 18 8.928 7.098 5.793 1.00 11.53 H new ATOM 0 HB3 ASN A 18 8.609 5.693 6.792 1.00 11.53 H new ATOM 0 HD21 ASN A 18 12.312 6.291 5.465 1.00 3.41 H new ATOM 0 HD22 ASN A 18 11.040 7.505 5.632 1.00 3.41 H new ATOM 294 N GLU A 19 6.226 4.888 6.211 1.00 13.20 N ATOM 295 CA GLU A 19 5.257 4.013 6.863 1.00 35.22 C ATOM 296 C GLU A 19 4.552 3.128 5.839 1.00 74.33 C ATOM 297 O GLU A 19 4.486 1.907 5.999 1.00 51.45 O ATOM 298 CB GLU A 19 4.227 4.841 7.632 1.00 21.40 C ATOM 299 CG GLU A 19 4.813 5.601 8.810 1.00 52.13 C ATOM 300 CD GLU A 19 3.791 6.479 9.505 1.00 21.02 C ATOM 301 OE1 GLU A 19 3.224 7.368 8.838 1.00 22.03 O ATOM 302 OE2 GLU A 19 3.559 6.276 10.716 1.00 72.41 O ATOM 0 H GLU A 19 6.165 5.867 6.491 1.00 13.20 H new ATOM 0 HA GLU A 19 5.794 3.374 7.563 1.00 35.22 H new ATOM 0 HB2 GLU A 19 3.761 5.551 6.949 1.00 21.40 H new ATOM 0 HB3 GLU A 19 3.439 4.180 7.993 1.00 21.40 H new ATOM 0 HG2 GLU A 19 5.224 4.891 9.527 1.00 52.13 H new ATOM 0 HG3 GLU A 19 5.641 6.219 8.463 1.00 52.13 H new ATOM 309 N ILE A 20 4.027 3.749 4.789 1.00 71.31 N ATOM 310 CA ILE A 20 3.327 3.017 3.739 1.00 55.21 C ATOM 311 C ILE A 20 4.136 1.810 3.278 1.00 14.10 C ATOM 312 O ILE A 20 3.604 0.709 3.135 1.00 11.10 O ATOM 313 CB ILE A 20 3.033 3.917 2.525 1.00 0.32 C ATOM 314 CG1 ILE A 20 2.166 5.107 2.943 1.00 41.33 C ATOM 315 CG2 ILE A 20 2.350 3.118 1.426 1.00 13.31 C ATOM 316 CD1 ILE A 20 0.795 4.709 3.444 1.00 34.32 C ATOM 0 H ILE A 20 4.073 4.757 4.642 1.00 71.31 H new ATOM 0 HA ILE A 20 2.383 2.678 4.166 1.00 55.21 H new ATOM 0 HB ILE A 20 3.978 4.298 2.137 1.00 0.32 H new ATOM 0 HG12 ILE A 20 2.682 5.665 3.724 1.00 41.33 H new ATOM 0 HG13 ILE A 20 2.052 5.780 2.093 1.00 41.33 H new ATOM 0 HG21 ILE A 20 2.149 3.768 0.575 1.00 13.31 H new ATOM 0 HG22 ILE A 20 3.000 2.301 1.113 1.00 13.31 H new ATOM 0 HG23 ILE A 20 1.411 2.711 1.802 1.00 13.31 H new ATOM 0 HD11 ILE A 20 0.236 5.602 3.722 1.00 34.32 H new ATOM 0 HD12 ILE A 20 0.260 4.177 2.657 1.00 34.32 H new ATOM 0 HD13 ILE A 20 0.900 4.061 4.314 1.00 34.32 H new ATOM 328 N LEU A 21 5.427 2.023 3.048 1.00 53.31 N ATOM 329 CA LEU A 21 6.312 0.952 2.605 1.00 72.04 C ATOM 330 C LEU A 21 6.135 -0.294 3.466 1.00 51.44 C ATOM 331 O LEU A 21 5.952 -1.396 2.951 1.00 1.41 O ATOM 332 CB LEU A 21 7.770 1.415 2.652 1.00 20.11 C ATOM 333 CG LEU A 21 8.057 2.790 2.049 1.00 0.25 C ATOM 334 CD1 LEU A 21 9.555 3.054 2.006 1.00 71.41 C ATOM 335 CD2 LEU A 21 7.455 2.899 0.656 1.00 42.33 C ATOM 0 H LEU A 21 5.884 2.928 3.161 1.00 53.31 H new ATOM 0 HA LEU A 21 6.049 0.701 1.577 1.00 72.04 H new ATOM 0 HB2 LEU A 21 8.095 1.422 3.692 1.00 20.11 H new ATOM 0 HB3 LEU A 21 8.381 0.678 2.132 1.00 20.11 H new ATOM 0 HG LEU A 21 7.594 3.546 2.683 1.00 0.25 H new ATOM 0 HD11 LEU A 21 9.739 4.038 1.574 1.00 71.41 H new ATOM 0 HD12 LEU A 21 9.959 3.021 3.018 1.00 71.41 H new ATOM 0 HD13 LEU A 21 10.041 2.293 1.396 1.00 71.41 H new ATOM 0 HD21 LEU A 21 7.670 3.885 0.243 1.00 42.33 H new ATOM 0 HD22 LEU A 21 7.888 2.134 0.012 1.00 42.33 H new ATOM 0 HD23 LEU A 21 6.376 2.757 0.714 1.00 42.33 H new ATOM 347 N ASN A 22 6.187 -0.110 4.782 1.00 15.12 N ATOM 348 CA ASN A 22 6.030 -1.218 5.716 1.00 71.03 C ATOM 349 C ASN A 22 4.811 -2.064 5.357 1.00 14.52 C ATOM 350 O ASN A 22 4.928 -3.261 5.097 1.00 61.32 O ATOM 351 CB ASN A 22 5.896 -0.693 7.146 1.00 5.44 C ATOM 352 CG ASN A 22 7.112 -1.011 7.994 1.00 45.45 C ATOM 353 OD1 ASN A 22 7.111 -1.971 8.764 1.00 43.52 O ATOM 354 ND2 ASN A 22 8.157 -0.203 7.859 1.00 64.43 N ATOM 0 H ASN A 22 6.337 0.797 5.225 1.00 15.12 H new ATOM 0 HA ASN A 22 6.919 -1.845 5.648 1.00 71.03 H new ATOM 0 HB2 ASN A 22 5.746 0.386 7.121 1.00 5.44 H new ATOM 0 HB3 ASN A 22 5.010 -1.128 7.608 1.00 5.44 H new ATOM 0 HD21 ASN A 22 9.002 -0.367 8.406 1.00 64.43 H new ATOM 0 HD22 ASN A 22 8.114 0.581 7.208 1.00 64.43 H new ATOM 361 N HIS A 23 3.642 -1.431 5.343 1.00 14.44 N ATOM 362 CA HIS A 23 2.402 -2.124 5.015 1.00 52.22 C ATOM 363 C HIS A 23 2.552 -2.926 3.725 1.00 42.43 C ATOM 364 O HIS A 23 2.355 -4.140 3.712 1.00 72.13 O ATOM 365 CB HIS A 23 1.254 -1.122 4.875 1.00 50.03 C ATOM 366 CG HIS A 23 1.093 -0.227 6.065 1.00 21.50 C ATOM 367 ND1 HIS A 23 1.757 0.975 6.198 1.00 64.01 N ATOM 368 CD2 HIS A 23 0.337 -0.364 7.179 1.00 42.20 C ATOM 369 CE1 HIS A 23 1.416 1.537 7.343 1.00 0.24 C ATOM 370 NE2 HIS A 23 0.555 0.746 7.957 1.00 44.42 N ATOM 0 H HIS A 23 3.528 -0.440 5.555 1.00 14.44 H new ATOM 0 HA HIS A 23 2.175 -2.814 5.827 1.00 52.22 H new ATOM 0 HB2 HIS A 23 1.423 -0.509 3.990 1.00 50.03 H new ATOM 0 HB3 HIS A 23 0.324 -1.667 4.712 1.00 50.03 H new ATOM 0 HD2 HIS A 23 -0.316 -1.192 7.412 1.00 42.20 H new ATOM 0 HE1 HIS A 23 1.780 2.484 7.715 1.00 0.24 H new ATOM 0 HE2 HIS A 23 0.122 0.930 8.862 1.00 44.42 H new ATOM 378 N MET A 24 2.903 -2.238 2.645 1.00 34.23 N ATOM 379 CA MET A 24 3.081 -2.888 1.350 1.00 11.04 C ATOM 380 C MET A 24 3.959 -4.127 1.480 1.00 1.34 C ATOM 381 O MET A 24 3.551 -5.231 1.120 1.00 20.44 O ATOM 382 CB MET A 24 3.700 -1.911 0.348 1.00 53.25 C ATOM 383 CG MET A 24 2.970 -0.581 0.262 1.00 64.44 C ATOM 384 SD MET A 24 2.199 -0.313 -1.346 1.00 75.13 S ATOM 385 CE MET A 24 0.898 -1.545 -1.307 1.00 42.04 C ATOM 0 H MET A 24 3.070 -1.232 2.639 1.00 34.23 H new ATOM 0 HA MET A 24 2.101 -3.197 0.987 1.00 11.04 H new ATOM 0 HB2 MET A 24 4.738 -1.728 0.626 1.00 53.25 H new ATOM 0 HB3 MET A 24 3.711 -2.374 -0.639 1.00 53.25 H new ATOM 0 HG2 MET A 24 2.206 -0.540 1.038 1.00 64.44 H new ATOM 0 HG3 MET A 24 3.672 0.228 0.463 1.00 64.44 H new ATOM 0 HE1 MET A 24 0.330 -1.504 -2.236 1.00 42.04 H new ATOM 0 HE2 MET A 24 1.338 -2.536 -1.194 1.00 42.04 H new ATOM 0 HE3 MET A 24 0.233 -1.346 -0.466 1.00 42.04 H new ATOM 395 N LYS A 25 5.168 -3.938 1.997 1.00 34.32 N ATOM 396 CA LYS A 25 6.106 -5.041 2.175 1.00 62.34 C ATOM 397 C LYS A 25 5.427 -6.228 2.852 1.00 64.22 C ATOM 398 O LYS A 25 5.476 -7.352 2.352 1.00 45.43 O ATOM 399 CB LYS A 25 7.308 -4.587 3.005 1.00 34.42 C ATOM 400 CG LYS A 25 8.205 -3.595 2.283 1.00 24.52 C ATOM 401 CD LYS A 25 9.429 -3.245 3.112 1.00 52.42 C ATOM 402 CE LYS A 25 10.375 -2.330 2.349 1.00 64.42 C ATOM 403 NZ LYS A 25 11.789 -2.788 2.447 1.00 72.42 N ATOM 0 H LYS A 25 5.522 -3.031 2.300 1.00 34.32 H new ATOM 0 HA LYS A 25 6.451 -5.355 1.190 1.00 62.34 H new ATOM 0 HB2 LYS A 25 6.950 -4.135 3.930 1.00 34.42 H new ATOM 0 HB3 LYS A 25 7.897 -5.461 3.284 1.00 34.42 H new ATOM 0 HG2 LYS A 25 8.519 -4.016 1.328 1.00 24.52 H new ATOM 0 HG3 LYS A 25 7.642 -2.688 2.062 1.00 24.52 H new ATOM 0 HD2 LYS A 25 9.117 -2.759 4.036 1.00 52.42 H new ATOM 0 HD3 LYS A 25 9.953 -4.159 3.394 1.00 52.42 H new ATOM 0 HE2 LYS A 25 10.077 -2.292 1.301 1.00 64.42 H new ATOM 0 HE3 LYS A 25 10.294 -1.316 2.740 1.00 64.42 H new ATOM 0 HZ1 LYS A 25 12.402 -2.138 1.914 1.00 72.42 H new ATOM 0 HZ2 LYS A 25 12.082 -2.800 3.445 1.00 72.42 H new ATOM 0 HZ3 LYS A 25 11.872 -3.746 2.050 1.00 72.42 H new ATOM 417 N ARG A 26 4.790 -5.968 3.990 1.00 52.23 N ATOM 418 CA ARG A 26 4.103 -7.015 4.737 1.00 34.32 C ATOM 419 C ARG A 26 3.212 -7.842 3.815 1.00 20.33 C ATOM 420 O ARG A 26 3.085 -9.055 3.982 1.00 62.31 O ATOM 421 CB ARG A 26 3.263 -6.403 5.860 1.00 62.22 C ATOM 422 CG ARG A 26 4.093 -5.740 6.948 1.00 54.13 C ATOM 423 CD ARG A 26 4.791 -6.772 7.821 1.00 2.52 C ATOM 424 NE ARG A 26 5.883 -6.183 8.594 1.00 72.43 N ATOM 425 CZ ARG A 26 6.545 -6.837 9.542 1.00 63.10 C ATOM 426 NH1 ARG A 26 6.230 -8.092 9.831 1.00 3.11 N ATOM 427 NH2 ARG A 26 7.527 -6.235 10.201 1.00 52.04 N ATOM 0 H ARG A 26 4.736 -5.042 4.414 1.00 52.23 H new ATOM 0 HA ARG A 26 4.857 -7.671 5.173 1.00 34.32 H new ATOM 0 HB2 ARG A 26 2.583 -5.666 5.433 1.00 62.22 H new ATOM 0 HB3 ARG A 26 2.647 -7.183 6.308 1.00 62.22 H new ATOM 0 HG2 ARG A 26 4.835 -5.085 6.493 1.00 54.13 H new ATOM 0 HG3 ARG A 26 3.451 -5.113 7.566 1.00 54.13 H new ATOM 0 HD2 ARG A 26 4.067 -7.222 8.500 1.00 2.52 H new ATOM 0 HD3 ARG A 26 5.181 -7.574 7.194 1.00 2.52 H new ATOM 0 HE ARG A 26 6.151 -5.219 8.395 1.00 72.43 H new ATOM 0 HH11 ARG A 26 5.477 -8.558 9.325 1.00 3.11 H new ATOM 0 HH12 ARG A 26 6.740 -8.591 10.560 1.00 3.11 H new ATOM 0 HH21 ARG A 26 7.773 -5.270 9.980 1.00 52.04 H new ATOM 0 HH22 ARG A 26 8.035 -6.737 10.929 1.00 52.04 H new ATOM 441 N ALA A 27 2.594 -7.177 2.842 1.00 72.03 N ATOM 442 CA ALA A 27 1.716 -7.850 1.894 1.00 71.33 C ATOM 443 C ALA A 27 2.453 -8.966 1.160 1.00 1.15 C ATOM 444 O ALA A 27 1.947 -10.081 1.034 1.00 62.31 O ATOM 445 CB ALA A 27 1.146 -6.849 0.900 1.00 52.13 C ATOM 0 H ALA A 27 2.686 -6.172 2.691 1.00 72.03 H new ATOM 0 HA ALA A 27 0.895 -8.299 2.453 1.00 71.33 H new ATOM 0 HB1 ALA A 27 0.492 -7.366 0.198 1.00 52.13 H new ATOM 0 HB2 ALA A 27 0.576 -6.089 1.435 1.00 52.13 H new ATOM 0 HB3 ALA A 27 1.961 -6.374 0.354 1.00 52.13 H new ATOM 451 N THR A 28 3.653 -8.658 0.676 1.00 70.21 N ATOM 452 CA THR A 28 4.458 -9.633 -0.047 1.00 61.03 C ATOM 453 C THR A 28 4.905 -10.767 0.871 1.00 34.34 C ATOM 454 O THR A 28 5.225 -11.862 0.407 1.00 2.55 O ATOM 455 CB THR A 28 5.703 -8.979 -0.677 1.00 44.34 C ATOM 456 OG1 THR A 28 6.609 -8.562 0.350 1.00 33.12 O ATOM 457 CG2 THR A 28 5.312 -7.782 -1.530 1.00 22.33 C ATOM 0 H THR A 28 4.088 -7.740 0.772 1.00 70.21 H new ATOM 0 HA THR A 28 3.828 -10.036 -0.840 1.00 61.03 H new ATOM 0 HB THR A 28 6.190 -9.717 -1.315 1.00 44.34 H new ATOM 0 HG1 THR A 28 6.148 -7.954 0.966 1.00 33.12 H new ATOM 0 HG21 THR A 28 6.207 -7.337 -1.964 1.00 22.33 H new ATOM 0 HG22 THR A 28 4.644 -8.107 -2.328 1.00 22.33 H new ATOM 0 HG23 THR A 28 4.804 -7.044 -0.910 1.00 22.33 H new ATOM 465 N GLN A 29 4.919 -10.497 2.172 1.00 33.53 N ATOM 466 CA GLN A 29 5.326 -11.496 3.153 1.00 30.34 C ATOM 467 C GLN A 29 4.200 -12.491 3.415 1.00 42.33 C ATOM 468 O GLN A 29 4.410 -13.529 4.044 1.00 70.10 O ATOM 469 CB GLN A 29 5.737 -10.819 4.461 1.00 54.42 C ATOM 470 CG GLN A 29 7.213 -10.458 4.520 1.00 52.53 C ATOM 471 CD GLN A 29 7.562 -9.274 3.640 1.00 71.44 C ATOM 472 OE1 GLN A 29 7.366 -8.121 4.026 1.00 54.11 O ATOM 473 NE2 GLN A 29 8.082 -9.554 2.452 1.00 33.44 N ATOM 0 H GLN A 29 4.654 -9.596 2.571 1.00 33.53 H new ATOM 0 HA GLN A 29 6.180 -12.039 2.749 1.00 30.34 H new ATOM 0 HB2 GLN A 29 5.144 -9.914 4.594 1.00 54.42 H new ATOM 0 HB3 GLN A 29 5.500 -11.481 5.294 1.00 54.42 H new ATOM 0 HG2 GLN A 29 7.487 -10.232 5.551 1.00 52.53 H new ATOM 0 HG3 GLN A 29 7.806 -11.320 4.214 1.00 52.53 H new ATOM 0 HE21 GLN A 29 8.227 -10.525 2.175 1.00 33.44 H new ATOM 0 HE22 GLN A 29 8.337 -8.798 1.816 1.00 33.44 H new ATOM 482 N ILE A 30 3.007 -12.167 2.930 1.00 43.25 N ATOM 483 CA ILE A 30 1.848 -13.033 3.111 1.00 53.23 C ATOM 484 C ILE A 30 1.038 -13.146 1.824 1.00 3.14 C ATOM 485 O ILE A 30 -0.092 -12.666 1.728 1.00 64.34 O ATOM 486 CB ILE A 30 0.932 -12.520 4.238 1.00 52.43 C ATOM 487 CG1 ILE A 30 1.740 -12.296 5.518 1.00 22.23 C ATOM 488 CG2 ILE A 30 -0.203 -13.502 4.488 1.00 22.52 C ATOM 489 CD1 ILE A 30 2.347 -13.561 6.081 1.00 34.40 C ATOM 0 H ILE A 30 2.817 -11.311 2.409 1.00 43.25 H new ATOM 0 HA ILE A 30 2.230 -14.017 3.384 1.00 53.23 H new ATOM 0 HB ILE A 30 0.501 -11.568 3.930 1.00 52.43 H new ATOM 0 HG12 ILE A 30 2.537 -11.581 5.314 1.00 22.23 H new ATOM 0 HG13 ILE A 30 1.093 -11.847 6.272 1.00 22.23 H new ATOM 0 HG21 ILE A 30 -0.841 -13.125 5.287 1.00 22.52 H new ATOM 0 HG22 ILE A 30 -0.791 -13.617 3.578 1.00 22.52 H new ATOM 0 HG23 ILE A 30 0.209 -14.468 4.778 1.00 22.52 H new ATOM 0 HD11 ILE A 30 2.905 -13.325 6.987 1.00 34.40 H new ATOM 0 HD12 ILE A 30 1.554 -14.271 6.317 1.00 34.40 H new ATOM 0 HD13 ILE A 30 3.020 -14.000 5.345 1.00 34.40 H new ATOM 501 N PRO A 31 1.627 -13.796 0.809 1.00 31.45 N ATOM 502 CA PRO A 31 0.976 -13.987 -0.491 1.00 64.42 C ATOM 503 C PRO A 31 -0.193 -14.963 -0.415 1.00 2.42 C ATOM 504 O PRO A 31 -0.826 -15.268 -1.426 1.00 53.21 O ATOM 505 CB PRO A 31 2.095 -14.560 -1.366 1.00 43.11 C ATOM 506 CG PRO A 31 3.030 -15.213 -0.406 1.00 31.52 C ATOM 507 CD PRO A 31 2.972 -14.393 0.852 1.00 23.42 C ATOM 0 HA PRO A 31 0.548 -13.060 -0.874 1.00 64.42 H new ATOM 0 HB2 PRO A 31 1.705 -15.277 -2.088 1.00 43.11 H new ATOM 0 HB3 PRO A 31 2.595 -13.775 -1.934 1.00 43.11 H new ATOM 0 HG2 PRO A 31 2.734 -16.244 -0.213 1.00 31.52 H new ATOM 0 HG3 PRO A 31 4.043 -15.242 -0.807 1.00 31.52 H new ATOM 0 HD2 PRO A 31 3.110 -15.010 1.740 1.00 23.42 H new ATOM 0 HD3 PRO A 31 3.750 -13.630 0.870 1.00 23.42 H new ATOM 515 N SER A 32 -0.476 -15.449 0.790 1.00 74.13 N ATOM 516 CA SER A 32 -1.567 -16.393 0.997 1.00 71.51 C ATOM 517 C SER A 32 -2.842 -15.907 0.316 1.00 33.52 C ATOM 518 O SER A 32 -3.572 -16.690 -0.295 1.00 3.23 O ATOM 519 CB SER A 32 -1.820 -16.595 2.491 1.00 65.13 C ATOM 520 OG SER A 32 -2.961 -17.405 2.713 1.00 34.04 O ATOM 0 H SER A 32 0.036 -15.204 1.638 1.00 74.13 H new ATOM 0 HA SER A 32 -1.278 -17.346 0.553 1.00 71.51 H new ATOM 0 HB2 SER A 32 -0.947 -17.058 2.951 1.00 65.13 H new ATOM 0 HB3 SER A 32 -1.958 -15.627 2.973 1.00 65.13 H new ATOM 0 HG SER A 32 -3.099 -17.519 3.677 1.00 34.04 H new ATOM 526 N TYR A 33 -3.104 -14.609 0.423 1.00 42.24 N ATOM 527 CA TYR A 33 -4.294 -14.016 -0.179 1.00 41.45 C ATOM 528 C TYR A 33 -4.444 -14.456 -1.633 1.00 62.14 C ATOM 529 O TYR A 33 -5.554 -14.539 -2.157 1.00 33.41 O ATOM 530 CB TYR A 33 -4.224 -12.491 -0.101 1.00 45.32 C ATOM 531 CG TYR A 33 -3.027 -11.902 -0.813 1.00 10.24 C ATOM 532 CD1 TYR A 33 -3.004 -11.788 -2.198 1.00 51.45 C ATOM 533 CD2 TYR A 33 -1.918 -11.460 -0.101 1.00 33.11 C ATOM 534 CE1 TYR A 33 -1.912 -11.253 -2.853 1.00 13.23 C ATOM 535 CE2 TYR A 33 -0.823 -10.921 -0.748 1.00 42.13 C ATOM 536 CZ TYR A 33 -0.825 -10.819 -2.124 1.00 12.01 C ATOM 537 OH TYR A 33 0.265 -10.284 -2.770 1.00 54.41 O ATOM 0 H TYR A 33 -2.509 -13.947 0.921 1.00 42.24 H new ATOM 0 HA TYR A 33 -5.164 -14.362 0.379 1.00 41.45 H new ATOM 0 HB2 TYR A 33 -5.134 -12.072 -0.530 1.00 45.32 H new ATOM 0 HB3 TYR A 33 -4.197 -12.190 0.946 1.00 45.32 H new ATOM 0 HD1 TYR A 33 -3.855 -12.124 -2.772 1.00 51.45 H new ATOM 0 HD2 TYR A 33 -1.912 -11.539 0.976 1.00 33.11 H new ATOM 0 HE1 TYR A 33 -1.910 -11.175 -3.930 1.00 13.23 H new ATOM 0 HE2 TYR A 33 0.030 -10.581 -0.180 1.00 42.13 H new ATOM 0 HH TYR A 33 0.943 -10.027 -2.110 1.00 54.41 H new ATOM 547 N LYS A 34 -3.317 -14.739 -2.279 1.00 2.13 N ATOM 548 CA LYS A 34 -3.320 -15.171 -3.671 1.00 44.43 C ATOM 549 C LYS A 34 -4.340 -16.285 -3.892 1.00 11.43 C ATOM 550 O LYS A 34 -5.077 -16.279 -4.878 1.00 5.45 O ATOM 551 CB LYS A 34 -1.926 -15.653 -4.079 1.00 73.32 C ATOM 552 CG LYS A 34 -0.918 -14.530 -4.241 1.00 2.33 C ATOM 553 CD LYS A 34 -0.976 -13.925 -5.634 1.00 32.03 C ATOM 554 CE LYS A 34 0.299 -13.162 -5.964 1.00 44.21 C ATOM 555 NZ LYS A 34 0.467 -11.960 -5.099 1.00 20.22 N ATOM 0 H LYS A 34 -2.389 -14.677 -1.859 1.00 2.13 H new ATOM 0 HA LYS A 34 -3.599 -14.319 -4.290 1.00 44.43 H new ATOM 0 HB2 LYS A 34 -1.559 -16.354 -3.329 1.00 73.32 H new ATOM 0 HB3 LYS A 34 -2.001 -16.201 -5.018 1.00 73.32 H new ATOM 0 HG2 LYS A 34 -1.112 -13.756 -3.499 1.00 2.33 H new ATOM 0 HG3 LYS A 34 0.086 -14.910 -4.050 1.00 2.33 H new ATOM 0 HD2 LYS A 34 -1.129 -14.715 -6.369 1.00 32.03 H new ATOM 0 HD3 LYS A 34 -1.832 -13.254 -5.705 1.00 32.03 H new ATOM 0 HE2 LYS A 34 1.159 -13.821 -5.841 1.00 44.21 H new ATOM 0 HE3 LYS A 34 0.279 -12.857 -7.010 1.00 44.21 H new ATOM 0 HZ1 LYS A 34 0.348 -11.100 -5.672 1.00 20.22 H new ATOM 0 HZ2 LYS A 34 -0.247 -11.974 -4.343 1.00 20.22 H new ATOM 0 HZ3 LYS A 34 1.418 -11.966 -4.677 1.00 20.22 H new ATOM 569 N LYS A 35 -4.378 -17.238 -2.967 1.00 30.11 N ATOM 570 CA LYS A 35 -5.308 -18.357 -3.059 1.00 24.43 C ATOM 571 C LYS A 35 -6.748 -17.860 -3.143 1.00 24.13 C ATOM 572 O LYS A 35 -7.556 -18.395 -3.904 1.00 23.41 O ATOM 573 CB LYS A 35 -5.147 -19.281 -1.849 1.00 34.42 C ATOM 574 CG LYS A 35 -4.008 -20.276 -1.993 1.00 21.11 C ATOM 575 CD LYS A 35 -4.468 -21.556 -2.672 1.00 1.35 C ATOM 576 CE LYS A 35 -5.052 -22.539 -1.670 1.00 33.10 C ATOM 577 NZ LYS A 35 -5.660 -23.722 -2.343 1.00 41.31 N ATOM 0 H LYS A 35 -3.775 -17.258 -2.145 1.00 30.11 H new ATOM 0 HA LYS A 35 -5.080 -18.914 -3.967 1.00 24.43 H new ATOM 0 HB2 LYS A 35 -4.979 -18.675 -0.959 1.00 34.42 H new ATOM 0 HB3 LYS A 35 -6.078 -19.826 -1.692 1.00 34.42 H new ATOM 0 HG2 LYS A 35 -3.201 -19.826 -2.572 1.00 21.11 H new ATOM 0 HG3 LYS A 35 -3.602 -20.511 -1.009 1.00 21.11 H new ATOM 0 HD2 LYS A 35 -5.216 -21.319 -3.429 1.00 1.35 H new ATOM 0 HD3 LYS A 35 -3.627 -22.018 -3.188 1.00 1.35 H new ATOM 0 HE2 LYS A 35 -4.269 -22.871 -0.989 1.00 33.10 H new ATOM 0 HE3 LYS A 35 -5.808 -22.036 -1.066 1.00 33.10 H new ATOM 0 HZ1 LYS A 35 -6.047 -24.368 -1.626 1.00 41.31 H new ATOM 0 HZ2 LYS A 35 -6.424 -23.407 -2.974 1.00 41.31 H new ATOM 0 HZ3 LYS A 35 -4.933 -24.217 -2.899 1.00 41.31 H new