USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 17 SER OG : rot 180:sc= -0.14 USER MOD Set 1.2: A 20 MET CE :methyl -127:sc= -0.689 (180deg=-3.47!) USER MOD Single : A 18 ASN : amide:sc= -0.325 X(o=-0.32,f=-0.33) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0567 K(o=-0.057,f=-0.66) USER MOD Single : A 35 HIS : no HE2:sc= -0.35 K(o=-0.35,f=-2.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.086 17.351 10.679 1.00 31.23 N ATOM 196 CA PHE A 14 15.701 17.785 11.928 1.00 34.04 C ATOM 197 C PHE A 14 17.215 17.893 11.780 1.00 25.23 C ATOM 198 O PHE A 14 17.835 18.829 12.286 1.00 2.51 O ATOM 199 CB PHE A 14 15.355 16.811 13.057 1.00 42.21 C ATOM 200 CG PHE A 14 15.428 17.428 14.424 1.00 1.34 C ATOM 201 CD1 PHE A 14 14.745 18.600 14.708 1.00 73.34 C ATOM 202 CD2 PHE A 14 16.181 16.837 15.426 1.00 14.04 C ATOM 203 CE1 PHE A 14 14.809 19.170 15.965 1.00 3.11 C ATOM 204 CE2 PHE A 14 16.249 17.402 16.686 1.00 54.43 C ATOM 205 CZ PHE A 14 15.563 18.571 16.955 1.00 22.00 C ATOM 0 HA PHE A 14 15.307 18.771 12.175 1.00 34.04 H new ATOM 0 HB2 PHE A 14 14.349 16.423 12.896 1.00 42.21 H new ATOM 0 HB3 PHE A 14 16.036 15.961 13.014 1.00 42.21 H new ATOM 0 HD1 PHE A 14 14.155 19.074 13.937 1.00 73.34 H new ATOM 0 HD2 PHE A 14 16.721 15.925 15.220 1.00 14.04 H new ATOM 0 HE1 PHE A 14 14.270 20.083 16.173 1.00 3.11 H new ATOM 0 HE2 PHE A 14 16.838 16.930 17.459 1.00 54.43 H new ATOM 0 HZ PHE A 14 15.616 19.016 17.938 1.00 22.00 H new ATOM 215 N LEU A 15 17.806 16.928 11.084 1.00 32.31 N ATOM 216 CA LEU A 15 19.249 16.912 10.869 1.00 54.41 C ATOM 217 C LEU A 15 19.709 18.190 10.174 1.00 60.54 C ATOM 218 O LEU A 15 20.825 18.659 10.391 1.00 0.22 O ATOM 219 CB LEU A 15 19.647 15.693 10.036 1.00 71.30 C ATOM 220 CG LEU A 15 20.211 14.503 10.814 1.00 14.44 C ATOM 221 CD1 LEU A 15 21.593 14.828 11.358 1.00 44.13 C ATOM 222 CD2 LEU A 15 19.270 14.112 11.945 1.00 71.44 C ATOM 0 H LEU A 15 17.308 16.146 10.659 1.00 32.31 H new ATOM 0 HA LEU A 15 19.736 16.853 11.842 1.00 54.41 H new ATOM 0 HB2 LEU A 15 18.772 15.356 9.480 1.00 71.30 H new ATOM 0 HB3 LEU A 15 20.389 16.006 9.302 1.00 71.30 H new ATOM 0 HG LEU A 15 20.301 13.657 10.132 1.00 14.44 H new ATOM 0 HD11 LEU A 15 21.978 13.970 11.909 1.00 44.13 H new ATOM 0 HD12 LEU A 15 22.264 15.060 10.531 1.00 44.13 H new ATOM 0 HD13 LEU A 15 21.529 15.688 12.025 1.00 44.13 H new ATOM 0 HD21 LEU A 15 19.687 13.264 12.488 1.00 71.44 H new ATOM 0 HD22 LEU A 15 19.149 14.955 12.626 1.00 71.44 H new ATOM 0 HD23 LEU A 15 18.299 13.837 11.532 1.00 71.44 H new ATOM 234 N GLY A 16 18.840 18.748 9.337 1.00 53.31 N ATOM 235 CA GLY A 16 19.175 19.967 8.624 1.00 14.31 C ATOM 236 C GLY A 16 19.260 21.171 9.542 1.00 71.31 C ATOM 237 O GLY A 16 20.106 22.045 9.353 1.00 33.02 O ATOM 0 H GLY A 16 17.910 18.378 9.140 1.00 53.31 H new ATOM 0 HA2 GLY A 16 20.129 19.835 8.113 1.00 14.31 H new ATOM 0 HA3 GLY A 16 18.425 20.152 7.855 1.00 14.31 H new ATOM 241 N SER A 17 18.381 21.217 10.538 1.00 53.13 N ATOM 242 CA SER A 17 18.357 22.325 11.485 1.00 13.40 C ATOM 243 C SER A 17 19.376 22.110 12.599 1.00 24.12 C ATOM 244 O SER A 17 19.761 23.050 13.294 1.00 74.40 O ATOM 245 CB SER A 17 16.957 22.483 12.083 1.00 61.13 C ATOM 246 OG SER A 17 17.016 23.071 13.371 1.00 52.04 O ATOM 0 H SER A 17 17.676 20.500 10.710 1.00 53.13 H new ATOM 0 HA SER A 17 18.620 23.236 10.947 1.00 13.40 H new ATOM 0 HB2 SER A 17 16.345 23.100 11.426 1.00 61.13 H new ATOM 0 HB3 SER A 17 16.473 21.508 12.147 1.00 61.13 H new ATOM 0 HG SER A 17 16.109 23.163 13.731 1.00 52.04 H new ATOM 252 N ASN A 18 19.811 20.864 12.763 1.00 54.44 N ATOM 253 CA ASN A 18 20.785 20.524 13.792 1.00 25.24 C ATOM 254 C ASN A 18 22.208 20.623 13.249 1.00 33.12 C ATOM 255 O ASN A 18 23.126 21.039 13.956 1.00 62.24 O ATOM 256 CB ASN A 18 20.527 19.112 14.322 1.00 60.44 C ATOM 257 CG ASN A 18 20.180 19.102 15.798 1.00 61.01 C ATOM 258 OD1 ASN A 18 20.739 19.868 16.583 1.00 31.22 O ATOM 259 ND2 ASN A 18 19.254 18.232 16.182 1.00 33.41 N ATOM 0 H ASN A 18 19.504 20.074 12.196 1.00 54.44 H new ATOM 0 HA ASN A 18 20.676 21.237 14.609 1.00 25.24 H new ATOM 0 HB2 ASN A 18 19.713 18.658 13.757 1.00 60.44 H new ATOM 0 HB3 ASN A 18 21.412 18.497 14.156 1.00 60.44 H new ATOM 0 HD21 ASN A 18 18.979 18.179 17.163 1.00 33.41 H new ATOM 0 HD22 ASN A 18 18.817 17.616 15.496 1.00 33.41 H new ATOM 266 N VAL A 19 22.382 20.238 11.989 1.00 41.43 N ATOM 267 CA VAL A 19 23.692 20.285 11.349 1.00 14.43 C ATOM 268 C VAL A 19 24.224 21.713 11.292 1.00 25.44 C ATOM 269 O VAL A 19 25.435 21.934 11.296 1.00 51.43 O ATOM 270 CB VAL A 19 23.640 19.711 9.921 1.00 13.20 C ATOM 271 CG1 VAL A 19 22.946 20.683 8.979 1.00 15.44 C ATOM 272 CG2 VAL A 19 25.041 19.386 9.427 1.00 41.13 C ATOM 0 H VAL A 19 21.633 19.890 11.391 1.00 41.43 H new ATOM 0 HA VAL A 19 24.362 19.674 11.954 1.00 14.43 H new ATOM 0 HB VAL A 19 23.062 18.787 9.940 1.00 13.20 H new ATOM 0 HG11 VAL A 19 22.919 20.260 7.975 1.00 15.44 H new ATOM 0 HG12 VAL A 19 21.928 20.861 9.325 1.00 15.44 H new ATOM 0 HG13 VAL A 19 23.493 21.626 8.961 1.00 15.44 H new ATOM 0 HG21 VAL A 19 24.986 18.981 8.416 1.00 41.13 H new ATOM 0 HG22 VAL A 19 25.645 20.294 9.422 1.00 41.13 H new ATOM 0 HG23 VAL A 19 25.498 18.650 10.088 1.00 41.13 H new ATOM 282 N MET A 20 23.312 22.677 11.241 1.00 40.53 N ATOM 283 CA MET A 20 23.691 24.085 11.185 1.00 73.31 C ATOM 284 C MET A 20 24.177 24.571 12.546 1.00 2.13 C ATOM 285 O MET A 20 25.073 25.411 12.631 1.00 31.41 O ATOM 286 CB MET A 20 22.507 24.935 10.719 1.00 3.34 C ATOM 287 CG MET A 20 21.520 25.261 11.828 1.00 12.21 C ATOM 288 SD MET A 20 19.890 25.704 11.198 1.00 14.41 S ATOM 289 CE MET A 20 18.948 25.782 12.720 1.00 60.22 C ATOM 0 H MET A 20 22.306 22.510 11.237 1.00 40.53 H new ATOM 0 HA MET A 20 24.507 24.189 10.470 1.00 73.31 H new ATOM 0 HB2 MET A 20 22.883 25.865 10.293 1.00 3.34 H new ATOM 0 HB3 MET A 20 21.984 24.408 9.921 1.00 3.34 H new ATOM 0 HG2 MET A 20 21.428 24.401 12.491 1.00 12.21 H new ATOM 0 HG3 MET A 20 21.910 26.084 12.426 1.00 12.21 H new ATOM 0 HE1 MET A 20 18.063 25.152 12.633 1.00 60.22 H new ATOM 0 HE2 MET A 20 19.564 25.430 13.548 1.00 60.22 H new ATOM 0 HE3 MET A 20 18.643 26.812 12.907 1.00 60.22 H new ATOM 299 N GLU A 21 23.581 24.038 13.608 1.00 14.41 N ATOM 300 CA GLU A 21 23.954 24.420 14.965 1.00 13.40 C ATOM 301 C GLU A 21 25.358 23.927 15.303 1.00 75.43 C ATOM 302 O GLU A 21 26.159 24.656 15.886 1.00 60.24 O ATOM 303 CB GLU A 21 22.948 23.859 15.972 1.00 74.43 C ATOM 304 CG GLU A 21 23.387 24.008 17.419 1.00 74.33 C ATOM 305 CD GLU A 21 23.501 25.458 17.847 1.00 22.32 C ATOM 306 OE1 GLU A 21 22.477 26.033 18.272 1.00 60.13 O ATOM 307 OE2 GLU A 21 24.614 26.017 17.758 1.00 51.20 O ATOM 0 H GLU A 21 22.838 23.341 13.555 1.00 14.41 H new ATOM 0 HA GLU A 21 23.946 25.508 15.023 1.00 13.40 H new ATOM 0 HB2 GLU A 21 21.992 24.365 15.837 1.00 74.43 H new ATOM 0 HB3 GLU A 21 22.783 22.803 15.758 1.00 74.43 H new ATOM 0 HG2 GLU A 21 22.674 23.497 18.066 1.00 74.33 H new ATOM 0 HG3 GLU A 21 24.350 23.516 17.555 1.00 74.33 H new ATOM 314 N GLU A 22 25.646 22.683 14.932 1.00 21.12 N ATOM 315 CA GLU A 22 26.952 22.091 15.197 1.00 2.22 C ATOM 316 C GLU A 22 28.031 22.749 14.342 1.00 62.14 C ATOM 317 O GLU A 22 29.201 22.785 14.721 1.00 3.10 O ATOM 318 CB GLU A 22 26.919 20.585 14.927 1.00 1.50 C ATOM 319 CG GLU A 22 26.475 20.230 13.518 1.00 33.43 C ATOM 320 CD GLU A 22 26.410 18.732 13.288 1.00 44.24 C ATOM 321 OE1 GLU A 22 26.354 17.981 14.284 1.00 42.11 O ATOM 322 OE2 GLU A 22 26.416 18.312 12.112 1.00 25.40 O ATOM 0 H GLU A 22 24.993 22.067 14.448 1.00 21.12 H new ATOM 0 HA GLU A 22 27.192 22.259 16.247 1.00 2.22 H new ATOM 0 HB2 GLU A 22 27.912 20.171 15.101 1.00 1.50 H new ATOM 0 HB3 GLU A 22 26.246 20.111 15.641 1.00 1.50 H new ATOM 0 HG2 GLU A 22 25.494 20.666 13.329 1.00 33.43 H new ATOM 0 HG3 GLU A 22 27.165 20.675 12.801 1.00 33.43 H new ATOM 329 N GLN A 23 27.628 23.267 13.186 1.00 73.41 N ATOM 330 CA GLN A 23 28.560 23.922 12.276 1.00 71.30 C ATOM 331 C GLN A 23 28.885 25.334 12.753 1.00 75.53 C ATOM 332 O GLN A 23 30.018 25.797 12.625 1.00 52.34 O ATOM 333 CB GLN A 23 27.977 23.969 10.862 1.00 3.24 C ATOM 334 CG GLN A 23 28.797 23.199 9.840 1.00 23.32 C ATOM 335 CD GLN A 23 28.200 23.258 8.448 1.00 13.12 C ATOM 336 OE1 GLN A 23 28.817 23.776 7.517 1.00 73.22 O ATOM 337 NE2 GLN A 23 26.992 22.727 8.299 1.00 60.40 N ATOM 0 H GLN A 23 26.663 23.246 12.858 1.00 73.41 H new ATOM 0 HA GLN A 23 29.483 23.342 12.261 1.00 71.30 H new ATOM 0 HB2 GLN A 23 26.965 23.565 10.882 1.00 3.24 H new ATOM 0 HB3 GLN A 23 27.899 25.009 10.544 1.00 3.24 H new ATOM 0 HG2 GLN A 23 29.809 23.602 9.814 1.00 23.32 H new ATOM 0 HG3 GLN A 23 28.876 22.158 10.153 1.00 23.32 H new ATOM 0 HE21 GLN A 23 26.517 22.308 9.098 1.00 60.40 H new ATOM 0 HE22 GLN A 23 26.539 22.738 7.385 1.00 60.40 H new ATOM 346 N ASP A 24 27.883 26.012 13.302 1.00 22.21 N ATOM 347 CA ASP A 24 28.062 27.371 13.799 1.00 43.22 C ATOM 348 C ASP A 24 28.783 27.368 15.143 1.00 22.02 C ATOM 349 O ASP A 24 29.338 28.384 15.565 1.00 71.23 O ATOM 350 CB ASP A 24 26.709 28.070 13.934 1.00 55.23 C ATOM 351 CG ASP A 24 26.805 29.567 13.712 1.00 60.23 C ATOM 352 OD1 ASP A 24 27.049 29.982 12.559 1.00 73.50 O ATOM 353 OD2 ASP A 24 26.636 30.323 14.690 1.00 1.45 O ATOM 0 H ASP A 24 26.939 25.643 13.414 1.00 22.21 H new ATOM 0 HA ASP A 24 28.674 27.916 13.080 1.00 43.22 H new ATOM 0 HB2 ASP A 24 26.010 27.643 13.215 1.00 55.23 H new ATOM 0 HB3 ASP A 24 26.302 27.878 14.927 1.00 55.23 H new ATOM 358 N LEU A 25 28.771 26.221 15.813 1.00 75.34 N ATOM 359 CA LEU A 25 29.422 26.085 17.111 1.00 64.14 C ATOM 360 C LEU A 25 30.891 25.709 16.946 1.00 64.04 C ATOM 361 O LEU A 25 31.712 25.970 17.826 1.00 73.13 O ATOM 362 CB LEU A 25 28.706 25.030 17.955 1.00 31.13 C ATOM 363 CG LEU A 25 28.141 25.511 19.292 1.00 14.02 C ATOM 364 CD1 LEU A 25 27.245 26.723 19.088 1.00 41.12 C ATOM 365 CD2 LEU A 25 27.376 24.391 19.982 1.00 72.21 C ATOM 0 H LEU A 25 28.317 25.371 15.478 1.00 75.34 H new ATOM 0 HA LEU A 25 29.367 27.047 17.620 1.00 64.14 H new ATOM 0 HB2 LEU A 25 27.888 24.616 17.366 1.00 31.13 H new ATOM 0 HB3 LEU A 25 29.403 24.215 18.150 1.00 31.13 H new ATOM 0 HG LEU A 25 28.974 25.803 19.932 1.00 14.02 H new ATOM 0 HD11 LEU A 25 26.852 27.051 20.050 1.00 41.12 H new ATOM 0 HD12 LEU A 25 27.822 27.530 18.637 1.00 41.12 H new ATOM 0 HD13 LEU A 25 26.418 26.457 18.430 1.00 41.12 H new ATOM 0 HD21 LEU A 25 26.981 24.752 20.932 1.00 72.21 H new ATOM 0 HD22 LEU A 25 26.552 24.067 19.346 1.00 72.21 H new ATOM 0 HD23 LEU A 25 28.046 23.551 20.163 1.00 72.21 H new ATOM 377 N ARG A 26 31.216 25.097 15.812 1.00 63.33 N ATOM 378 CA ARG A 26 32.587 24.686 15.531 1.00 73.12 C ATOM 379 C ARG A 26 33.353 25.798 14.821 1.00 40.30 C ATOM 380 O ARG A 26 34.571 25.912 14.959 1.00 41.31 O ATOM 381 CB ARG A 26 32.596 23.418 14.674 1.00 3.52 C ATOM 382 CG ARG A 26 32.199 23.658 13.227 1.00 53.51 C ATOM 383 CD ARG A 26 32.491 22.444 12.360 1.00 32.42 C ATOM 384 NE ARG A 26 31.273 21.724 11.998 1.00 54.11 N ATOM 385 CZ ARG A 26 30.700 20.811 12.774 1.00 10.03 C ATOM 386 NH1 ARG A 26 31.232 20.508 13.950 1.00 1.13 N ATOM 387 NH2 ARG A 26 29.592 20.199 12.375 1.00 2.31 N ATOM 0 H ARG A 26 30.549 24.875 15.073 1.00 63.33 H new ATOM 0 HA ARG A 26 33.080 24.478 16.481 1.00 73.12 H new ATOM 0 HB2 ARG A 26 33.593 22.979 14.700 1.00 3.52 H new ATOM 0 HB3 ARG A 26 31.915 22.688 15.112 1.00 3.52 H new ATOM 0 HG2 ARG A 26 31.137 23.896 13.175 1.00 53.51 H new ATOM 0 HG3 ARG A 26 32.739 24.522 12.839 1.00 53.51 H new ATOM 0 HD2 ARG A 26 33.007 22.761 11.454 1.00 32.42 H new ATOM 0 HD3 ARG A 26 33.165 21.772 12.892 1.00 32.42 H new ATOM 0 HE ARG A 26 30.838 21.934 11.099 1.00 54.11 H new ATOM 0 HH11 ARG A 26 32.083 20.976 14.261 1.00 1.13 H new ATOM 0 HH12 ARG A 26 30.790 19.807 14.544 1.00 1.13 H new ATOM 0 HH21 ARG A 26 29.179 20.430 11.471 1.00 2.31 H new ATOM 0 HH22 ARG A 26 29.153 19.498 12.972 1.00 2.31 H new ATOM 401 N ASP A 27 32.631 26.615 14.061 1.00 4.15 N ATOM 402 CA ASP A 27 33.243 27.719 13.330 1.00 32.23 C ATOM 403 C ASP A 27 33.824 28.752 14.291 1.00 35.41 C ATOM 404 O ASP A 27 34.875 29.336 14.028 1.00 51.10 O ATOM 405 CB ASP A 27 32.215 28.380 12.410 1.00 5.55 C ATOM 406 CG ASP A 27 32.858 29.308 11.398 1.00 74.03 C ATOM 407 OD1 ASP A 27 33.347 28.809 10.363 1.00 32.41 O ATOM 408 OD2 ASP A 27 32.872 30.533 11.640 1.00 12.21 O ATOM 0 H ASP A 27 31.622 26.534 13.935 1.00 4.15 H new ATOM 0 HA ASP A 27 34.055 27.316 12.725 1.00 32.23 H new ATOM 0 HB2 ASP A 27 31.652 27.608 11.885 1.00 5.55 H new ATOM 0 HB3 ASP A 27 31.501 28.942 13.012 1.00 5.55 H new ATOM 413 N ILE A 28 33.132 28.972 15.404 1.00 74.22 N ATOM 414 CA ILE A 28 33.579 29.934 16.403 1.00 30.02 C ATOM 415 C ILE A 28 35.003 29.633 16.857 1.00 45.43 C ATOM 416 O ILE A 28 35.729 30.527 17.292 1.00 62.54 O ATOM 417 CB ILE A 28 32.651 29.941 17.633 1.00 45.14 C ATOM 418 CG1 ILE A 28 31.220 30.284 17.217 1.00 54.25 C ATOM 419 CG2 ILE A 28 33.158 30.929 18.672 1.00 11.54 C ATOM 420 CD1 ILE A 28 30.176 29.840 18.218 1.00 65.12 C ATOM 0 H ILE A 28 32.260 28.497 15.636 1.00 74.22 H new ATOM 0 HA ILE A 28 33.550 30.916 15.931 1.00 30.02 H new ATOM 0 HB ILE A 28 32.651 28.945 18.076 1.00 45.14 H new ATOM 0 HG12 ILE A 28 31.140 31.362 17.075 1.00 54.25 H new ATOM 0 HG13 ILE A 28 31.009 29.819 16.254 1.00 54.25 H new ATOM 0 HG21 ILE A 28 32.492 30.923 19.535 1.00 11.54 H new ATOM 0 HG22 ILE A 28 34.162 30.644 18.986 1.00 11.54 H new ATOM 0 HG23 ILE A 28 33.184 31.930 18.241 1.00 11.54 H new ATOM 0 HD11 ILE A 28 29.185 30.116 17.857 1.00 65.12 H new ATOM 0 HD12 ILE A 28 30.228 28.758 18.343 1.00 65.12 H new ATOM 0 HD13 ILE A 28 30.361 30.325 19.176 1.00 65.12 H new ATOM 432 N GLY A 29 35.398 28.368 16.750 1.00 3.13 N ATOM 433 CA GLY A 29 36.735 27.972 17.152 1.00 64.02 C ATOM 434 C GLY A 29 37.719 27.997 15.998 1.00 15.32 C ATOM 435 O GLY A 29 38.930 28.065 16.208 1.00 20.31 O ATOM 0 H GLY A 29 34.816 27.611 16.392 1.00 3.13 H new ATOM 0 HA2 GLY A 29 37.087 28.638 17.940 1.00 64.02 H new ATOM 0 HA3 GLY A 29 36.701 26.968 17.575 1.00 64.02 H new ATOM 439 N ILE A 30 37.197 27.942 14.777 1.00 22.44 N ATOM 440 CA ILE A 30 38.038 27.958 13.587 1.00 71.12 C ATOM 441 C ILE A 30 38.244 29.381 13.079 1.00 24.11 C ATOM 442 O ILE A 30 39.148 29.643 12.285 1.00 22.24 O ATOM 443 CB ILE A 30 37.431 27.105 12.457 1.00 30.12 C ATOM 444 CG1 ILE A 30 37.140 25.689 12.958 1.00 22.40 C ATOM 445 CG2 ILE A 30 38.369 27.067 11.260 1.00 53.12 C ATOM 446 CD1 ILE A 30 36.325 24.861 11.990 1.00 71.35 C ATOM 0 H ILE A 30 36.197 27.886 14.586 1.00 22.44 H new ATOM 0 HA ILE A 30 39.000 27.534 13.875 1.00 71.12 H new ATOM 0 HB ILE A 30 36.491 27.559 12.143 1.00 30.12 H new ATOM 0 HG12 ILE A 30 38.084 25.180 13.153 1.00 22.40 H new ATOM 0 HG13 ILE A 30 36.609 25.750 13.908 1.00 22.40 H new ATOM 0 HG21 ILE A 30 37.926 26.461 10.470 1.00 53.12 H new ATOM 0 HG22 ILE A 30 38.531 28.080 10.892 1.00 53.12 H new ATOM 0 HG23 ILE A 30 39.323 26.633 11.559 1.00 53.12 H new ATOM 0 HD11 ILE A 30 36.157 23.870 12.411 1.00 71.35 H new ATOM 0 HD12 ILE A 30 35.366 25.347 11.813 1.00 71.35 H new ATOM 0 HD13 ILE A 30 36.864 24.768 11.047 1.00 71.35 H new ATOM 458 N SER A 31 37.401 30.297 13.544 1.00 43.41 N ATOM 459 CA SER A 31 37.490 31.694 13.136 1.00 52.54 C ATOM 460 C SER A 31 38.016 32.561 14.275 1.00 5.23 C ATOM 461 O SER A 31 38.163 33.775 14.130 1.00 20.02 O ATOM 462 CB SER A 31 36.120 32.204 12.684 1.00 74.51 C ATOM 463 OG SER A 31 36.123 32.521 11.303 1.00 44.12 O ATOM 0 H SER A 31 36.649 30.097 14.203 1.00 43.41 H new ATOM 0 HA SER A 31 38.188 31.758 12.301 1.00 52.54 H new ATOM 0 HB2 SER A 31 35.362 31.446 12.885 1.00 74.51 H new ATOM 0 HB3 SER A 31 35.849 33.087 13.262 1.00 74.51 H new ATOM 0 HG SER A 31 35.236 32.843 11.039 1.00 44.12 H new ATOM 469 N ASP A 32 38.299 31.929 15.409 1.00 62.12 N ATOM 470 CA ASP A 32 38.811 32.641 16.574 1.00 33.44 C ATOM 471 C ASP A 32 40.004 33.513 16.198 1.00 63.22 C ATOM 472 O ASP A 32 40.703 33.261 15.216 1.00 41.01 O ATOM 473 CB ASP A 32 39.212 31.650 17.668 1.00 22.40 C ATOM 474 CG ASP A 32 38.350 31.776 18.908 1.00 32.45 C ATOM 475 OD1 ASP A 32 37.157 32.119 18.770 1.00 51.02 O ATOM 476 OD2 ASP A 32 38.867 31.530 20.018 1.00 44.12 O ATOM 0 H ASP A 32 38.182 30.925 15.546 1.00 62.12 H new ATOM 0 HA ASP A 32 38.018 33.286 16.952 1.00 33.44 H new ATOM 0 HB2 ASP A 32 39.138 30.634 17.279 1.00 22.40 H new ATOM 0 HB3 ASP A 32 40.256 31.813 17.937 1.00 22.40 H new ATOM 481 N PRO A 33 40.244 34.564 16.995 1.00 3.23 N ATOM 482 CA PRO A 33 41.353 35.495 16.765 1.00 11.43 C ATOM 483 C PRO A 33 42.711 34.857 17.034 1.00 44.10 C ATOM 484 O PRO A 33 43.639 34.992 16.236 1.00 34.11 O ATOM 485 CB PRO A 33 41.084 36.621 17.767 1.00 52.54 C ATOM 486 CG PRO A 33 40.288 35.982 18.851 1.00 35.31 C ATOM 487 CD PRO A 33 39.452 34.925 18.183 1.00 23.32 C ATOM 0 HA PRO A 33 41.396 35.829 15.728 1.00 11.43 H new ATOM 0 HB2 PRO A 33 42.014 37.038 18.153 1.00 52.54 H new ATOM 0 HB3 PRO A 33 40.535 37.441 17.303 1.00 52.54 H new ATOM 0 HG2 PRO A 33 40.939 35.544 19.607 1.00 35.31 H new ATOM 0 HG3 PRO A 33 39.659 36.715 19.357 1.00 35.31 H new ATOM 0 HD2 PRO A 33 39.293 34.067 18.836 1.00 23.32 H new ATOM 0 HD3 PRO A 33 38.468 35.305 17.910 1.00 23.32 H new ATOM 495 N GLN A 34 42.821 34.162 18.162 1.00 51.05 N ATOM 496 CA GLN A 34 44.067 33.503 18.534 1.00 1.23 C ATOM 497 C GLN A 34 44.568 32.607 17.406 1.00 12.32 C ATOM 498 O GLN A 34 45.768 32.363 17.280 1.00 42.14 O ATOM 499 CB GLN A 34 43.872 32.679 19.808 1.00 73.32 C ATOM 500 CG GLN A 34 43.693 33.524 21.058 1.00 11.25 C ATOM 501 CD GLN A 34 44.941 33.567 21.917 1.00 5.22 C ATOM 502 OE1 GLN A 34 46.057 33.411 21.420 1.00 71.25 O ATOM 503 NE2 GLN A 34 44.760 33.780 23.215 1.00 4.53 N ATOM 0 H GLN A 34 42.063 34.041 18.833 1.00 51.05 H new ATOM 0 HA GLN A 34 44.815 34.274 18.719 1.00 1.23 H new ATOM 0 HB2 GLN A 34 43.000 32.037 19.686 1.00 73.32 H new ATOM 0 HB3 GLN A 34 44.733 32.024 19.942 1.00 73.32 H new ATOM 0 HG2 GLN A 34 43.420 34.539 20.770 1.00 11.25 H new ATOM 0 HG3 GLN A 34 42.866 33.126 21.646 1.00 11.25 H new ATOM 0 HE21 GLN A 34 43.818 33.904 23.585 1.00 4.53 H new ATOM 0 HE22 GLN A 34 45.563 33.820 23.842 1.00 4.53 H new ATOM 512 N HIS A 35 43.640 32.119 16.589 1.00 42.35 N ATOM 513 CA HIS A 35 43.988 31.250 15.470 1.00 32.01 C ATOM 514 C HIS A 35 45.080 31.880 14.612 1.00 65.15 C ATOM 515 O HIS A 35 45.980 31.190 14.130 1.00 54.41 O ATOM 516 CB HIS A 35 42.753 30.965 14.615 1.00 34.55 C ATOM 517 CG HIS A 35 42.644 29.536 14.178 1.00 12.22 C ATOM 518 ND1 HIS A 35 41.481 28.989 13.678 1.00 23.30 N ATOM 519 CD2 HIS A 35 43.562 28.542 14.166 1.00 32.45 C ATOM 520 CE1 HIS A 35 41.688 27.719 13.379 1.00 23.43 C ATOM 521 NE2 HIS A 35 42.943 27.422 13.666 1.00 42.42 N ATOM 0 H HIS A 35 42.642 32.310 16.681 1.00 42.35 H new ATOM 0 HA HIS A 35 44.365 30.311 15.875 1.00 32.01 H new ATOM 0 HB2 HIS A 35 41.860 31.233 15.180 1.00 34.55 H new ATOM 0 HB3 HIS A 35 42.776 31.605 13.733 1.00 34.55 H new ATOM 0 HD1 HIS A 35 40.599 29.487 13.558 1.00 23.30 H new ATOM 0 HD2 HIS A 35 44.590 28.615 14.489 1.00 32.45 H new ATOM 0 HE1 HIS A 35 40.956 27.039 12.969 1.00 23.43 H new ATOM 529 N ARG A 36 44.996 33.193 14.424 1.00 74.23 N ATOM 530 CA ARG A 36 45.976 33.915 13.622 1.00 72.23 C ATOM 531 C ARG A 36 47.372 33.786 14.224 1.00 51.21 C ATOM 532 O ARG A 36 48.370 33.771 13.504 1.00 63.22 O ATOM 533 CB ARG A 36 45.590 35.391 13.513 1.00 14.10 C ATOM 534 CG ARG A 36 45.846 36.183 14.785 1.00 61.12 C ATOM 535 CD ARG A 36 47.214 36.848 14.761 1.00 34.40 C ATOM 536 NE ARG A 36 47.116 38.294 14.581 1.00 22.41 N ATOM 537 CZ ARG A 36 48.134 39.127 14.764 1.00 42.10 C ATOM 538 NH1 ARG A 36 49.320 38.660 15.130 1.00 41.34 N ATOM 539 NH2 ARG A 36 47.967 40.431 14.581 1.00 62.44 N ATOM 0 H ARG A 36 44.259 33.779 14.817 1.00 74.23 H new ATOM 0 HA ARG A 36 45.987 33.475 12.625 1.00 72.23 H new ATOM 0 HB2 ARG A 36 46.149 35.844 12.694 1.00 14.10 H new ATOM 0 HB3 ARG A 36 44.533 35.463 13.256 1.00 14.10 H new ATOM 0 HG2 ARG A 36 45.073 36.942 14.904 1.00 61.12 H new ATOM 0 HG3 ARG A 36 45.777 35.520 15.648 1.00 61.12 H new ATOM 0 HD2 ARG A 36 47.738 36.633 15.692 1.00 34.40 H new ATOM 0 HD3 ARG A 36 47.810 36.422 13.954 1.00 34.40 H new ATOM 0 HE ARG A 36 46.217 38.685 14.300 1.00 22.41 H new ATOM 0 HH11 ARG A 36 49.452 37.659 15.272 1.00 41.34 H new ATOM 0 HH12 ARG A 36 50.100 39.302 15.270 1.00 41.34 H new ATOM 0 HH21 ARG A 36 47.056 40.794 14.300 1.00 62.44 H new ATOM 0 HH22 ARG A 36 48.749 41.070 14.722 1.00 62.44 H new ATOM 553 N ARG A 37 47.433 33.695 15.548 1.00 23.23 N ATOM 554 CA ARG A 37 48.707 33.569 16.247 1.00 15.53 C ATOM 555 C ARG A 37 49.253 32.150 16.131 1.00 64.34 C ATOM 556 O ARG A 37 50.466 31.942 16.072 1.00 55.32 O ATOM 557 CB ARG A 37 48.543 33.945 17.721 1.00 35.33 C ATOM 558 CG ARG A 37 48.989 35.362 18.042 1.00 23.44 C ATOM 559 CD ARG A 37 50.044 35.378 19.137 1.00 3.35 C ATOM 560 NE ARG A 37 51.006 36.462 18.954 1.00 11.25 N ATOM 561 CZ ARG A 37 50.728 37.739 19.192 1.00 0.15 C ATOM 562 NH1 ARG A 37 49.523 38.090 19.621 1.00 5.20 N ATOM 563 NH2 ARG A 37 51.656 38.668 19.002 1.00 3.02 N ATOM 0 H ARG A 37 46.616 33.706 16.158 1.00 23.23 H new ATOM 0 HA ARG A 37 49.417 34.252 15.781 1.00 15.53 H new ATOM 0 HB2 ARG A 37 47.496 33.830 18.002 1.00 35.33 H new ATOM 0 HB3 ARG A 37 49.115 33.246 18.331 1.00 35.33 H new ATOM 0 HG2 ARG A 37 49.389 35.832 17.143 1.00 23.44 H new ATOM 0 HG3 ARG A 37 48.129 35.954 18.355 1.00 23.44 H new ATOM 0 HD2 ARG A 37 49.558 35.484 20.107 1.00 3.35 H new ATOM 0 HD3 ARG A 37 50.571 34.424 19.147 1.00 3.35 H new ATOM 0 HE ARG A 37 51.942 36.225 18.626 1.00 11.25 H new ATOM 0 HH11 ARG A 37 48.807 37.379 19.769 1.00 5.20 H new ATOM 0 HH12 ARG A 37 49.312 39.071 19.803 1.00 5.20 H new ATOM 0 HH21 ARG A 37 52.584 38.402 18.673 1.00 3.02 H new ATOM 0 HH22 ARG A 37 51.441 39.648 19.185 1.00 3.02 H new ATOM 577 N LYS A 38 48.351 31.175 16.098 1.00 23.32 N ATOM 578 CA LYS A 38 48.741 29.774 15.988 1.00 44.12 C ATOM 579 C LYS A 38 49.042 29.405 14.538 1.00 15.44 C ATOM 580 O LYS A 38 49.770 28.449 14.268 1.00 13.43 O ATOM 581 CB LYS A 38 47.635 28.870 16.536 1.00 10.45 C ATOM 582 CG LYS A 38 47.205 29.225 17.950 1.00 61.44 C ATOM 583 CD LYS A 38 47.665 28.178 18.951 1.00 13.30 C ATOM 584 CE LYS A 38 47.930 28.793 20.317 1.00 63.32 C ATOM 585 NZ LYS A 38 49.007 28.071 21.050 1.00 43.14 N ATOM 0 H LYS A 38 47.344 31.329 16.146 1.00 23.32 H new ATOM 0 HA LYS A 38 49.646 29.628 16.577 1.00 44.12 H new ATOM 0 HB2 LYS A 38 46.769 28.928 15.876 1.00 10.45 H new ATOM 0 HB3 LYS A 38 47.980 27.836 16.519 1.00 10.45 H new ATOM 0 HG2 LYS A 38 47.616 30.197 18.223 1.00 61.44 H new ATOM 0 HG3 LYS A 38 46.119 29.316 17.989 1.00 61.44 H new ATOM 0 HD2 LYS A 38 46.906 27.401 19.041 1.00 13.30 H new ATOM 0 HD3 LYS A 38 48.572 27.697 18.585 1.00 13.30 H new ATOM 0 HE2 LYS A 38 48.211 29.839 20.196 1.00 63.32 H new ATOM 0 HE3 LYS A 38 47.014 28.775 20.907 1.00 63.32 H new ATOM 0 HZ1 LYS A 38 49.158 28.520 21.976 1.00 43.14 H new ATOM 0 HZ2 LYS A 38 48.728 27.079 21.188 1.00 43.14 H new ATOM 0 HZ3 LYS A 38 49.888 28.110 20.499 1.00 43.14 H new ATOM 599 N LEU A 39 48.478 30.170 13.610 1.00 74.44 N ATOM 600 CA LEU A 39 48.686 29.924 12.187 1.00 42.12 C ATOM 601 C LEU A 39 49.905 30.686 11.676 1.00 70.22 C ATOM 602 O LEU A 39 50.494 30.324 10.656 1.00 11.12 O ATOM 603 CB LEU A 39 47.445 30.332 11.391 1.00 0.44 C ATOM 604 CG LEU A 39 47.228 29.603 10.065 1.00 42.42 C ATOM 605 CD1 LEU A 39 46.437 28.323 10.282 1.00 10.05 C ATOM 606 CD2 LEU A 39 46.518 30.509 9.069 1.00 61.42 C ATOM 0 H LEU A 39 47.874 30.965 13.817 1.00 74.44 H new ATOM 0 HA LEU A 39 48.863 28.857 12.050 1.00 42.12 H new ATOM 0 HB2 LEU A 39 46.568 30.173 12.018 1.00 0.44 H new ATOM 0 HB3 LEU A 39 47.503 31.402 11.189 1.00 0.44 H new ATOM 0 HG LEU A 39 48.202 29.338 9.655 1.00 42.42 H new ATOM 0 HD11 LEU A 39 46.293 27.818 9.327 1.00 10.05 H new ATOM 0 HD12 LEU A 39 46.984 27.668 10.960 1.00 10.05 H new ATOM 0 HD13 LEU A 39 45.466 28.564 10.715 1.00 10.05 H new ATOM 0 HD21 LEU A 39 46.372 29.974 8.131 1.00 61.42 H new ATOM 0 HD22 LEU A 39 45.550 30.805 9.473 1.00 61.42 H new ATOM 0 HD23 LEU A 39 47.123 31.397 8.889 1.00 61.42 H new ATOM 618 N LEU A 40 50.280 31.740 12.391 1.00 14.53 N ATOM 619 CA LEU A 40 51.431 32.553 12.012 1.00 75.31 C ATOM 620 C LEU A 40 52.733 31.797 12.252 1.00 24.22 C ATOM 621 O LEU A 40 53.572 31.688 11.358 1.00 2.13 O ATOM 622 CB LEU A 40 51.436 33.864 12.799 1.00 11.21 C ATOM 623 CG LEU A 40 51.185 35.135 11.987 1.00 12.43 C ATOM 624 CD1 LEU A 40 50.418 36.155 12.815 1.00 31.22 C ATOM 625 CD2 LEU A 40 52.500 35.724 11.498 1.00 60.02 C ATOM 0 H LEU A 40 49.804 32.053 13.237 1.00 14.53 H new ATOM 0 HA LEU A 40 51.353 32.776 10.948 1.00 75.31 H new ATOM 0 HB2 LEU A 40 50.677 33.799 13.579 1.00 11.21 H new ATOM 0 HB3 LEU A 40 52.400 33.961 13.299 1.00 11.21 H new ATOM 0 HG LEU A 40 50.581 34.874 11.118 1.00 12.43 H new ATOM 0 HD11 LEU A 40 50.249 37.053 12.221 1.00 31.22 H new ATOM 0 HD12 LEU A 40 49.459 35.733 13.116 1.00 31.22 H new ATOM 0 HD13 LEU A 40 50.996 36.411 13.703 1.00 31.22 H new ATOM 0 HD21 LEU A 40 52.302 36.628 10.922 1.00 60.02 H new ATOM 0 HD22 LEU A 40 53.129 35.969 12.354 1.00 60.02 H new ATOM 0 HD23 LEU A 40 53.012 34.997 10.868 1.00 60.02 H new ATOM 637 N GLN A 41 52.894 31.275 13.464 1.00 10.10 N ATOM 638 CA GLN A 41 54.094 30.528 13.821 1.00 63.14 C ATOM 639 C GLN A 41 54.158 29.206 13.062 1.00 1.22 C ATOM 640 O GLN A 41 55.235 28.645 12.863 1.00 41.54 O ATOM 641 CB GLN A 41 54.129 30.267 15.327 1.00 4.14 C ATOM 642 CG GLN A 41 54.480 31.497 16.150 1.00 71.33 C ATOM 643 CD GLN A 41 55.563 31.224 17.175 1.00 41.14 C ATOM 644 OE1 GLN A 41 55.366 30.450 18.112 1.00 3.41 O ATOM 645 NE2 GLN A 41 56.716 31.860 17.001 1.00 30.12 N ATOM 0 H GLN A 41 52.208 31.356 14.215 1.00 10.10 H new ATOM 0 HA GLN A 41 54.961 31.128 13.544 1.00 63.14 H new ATOM 0 HB2 GLN A 41 53.156 29.893 15.645 1.00 4.14 H new ATOM 0 HB3 GLN A 41 54.856 29.482 15.534 1.00 4.14 H new ATOM 0 HG2 GLN A 41 54.809 32.294 15.483 1.00 71.33 H new ATOM 0 HG3 GLN A 41 53.586 31.856 16.659 1.00 71.33 H new ATOM 0 HE21 GLN A 41 56.835 32.493 16.210 1.00 30.12 H new ATOM 0 HE22 GLN A 41 57.482 31.716 17.659 1.00 30.12 H new ATOM 654 N ALA A 42 52.997 28.714 12.642 1.00 22.14 N ATOM 655 CA ALA A 42 52.922 27.459 11.905 1.00 54.03 C ATOM 656 C ALA A 42 53.171 27.681 10.417 1.00 43.12 C ATOM 657 O ALA A 42 53.806 26.860 9.755 1.00 2.42 O ATOM 658 CB ALA A 42 51.568 26.800 12.122 1.00 33.20 C ATOM 0 H ALA A 42 52.096 29.165 12.800 1.00 22.14 H new ATOM 0 HA ALA A 42 53.701 26.797 12.283 1.00 54.03 H new ATOM 0 HB1 ALA A 42 51.526 25.864 11.566 1.00 33.20 H new ATOM 0 HB2 ALA A 42 51.428 26.598 13.184 1.00 33.20 H new ATOM 0 HB3 ALA A 42 50.779 27.466 11.772 1.00 33.20 H new ATOM 664 N ALA A 43 52.667 28.795 9.897 1.00 41.32 N ATOM 665 CA ALA A 43 52.837 29.125 8.487 1.00 11.32 C ATOM 666 C ALA A 43 54.214 29.727 8.226 1.00 32.42 C ATOM 667 O ALA A 43 54.718 29.683 7.104 1.00 53.33 O ATOM 668 CB ALA A 43 51.746 30.084 8.035 1.00 53.25 C ATOM 0 H ALA A 43 52.138 29.484 10.431 1.00 41.32 H new ATOM 0 HA ALA A 43 52.757 28.203 7.911 1.00 11.32 H new ATOM 0 HB1 ALA A 43 51.885 30.322 6.980 1.00 53.25 H new ATOM 0 HB2 ALA A 43 50.771 29.618 8.176 1.00 53.25 H new ATOM 0 HB3 ALA A 43 51.800 31.000 8.624 1.00 53.25 H new ATOM 674 N ARG A 44 54.817 30.288 9.269 1.00 32.42 N ATOM 675 CA ARG A 44 56.135 30.899 9.152 1.00 51.45 C ATOM 676 C ARG A 44 57.226 29.834 9.103 1.00 4.34 C ATOM 677 O ARG A 44 58.291 30.088 8.542 1.00 71.13 O ATOM 678 CB ARG A 44 56.386 31.850 10.324 1.00 70.41 C ATOM 679 CG ARG A 44 57.842 32.258 10.476 1.00 62.13 C ATOM 680 CD ARG A 44 57.971 33.693 10.963 1.00 35.30 C ATOM 681 NE ARG A 44 58.894 34.470 10.140 1.00 33.43 N ATOM 682 CZ ARG A 44 60.214 34.333 10.188 1.00 21.22 C ATOM 683 NH1 ARG A 44 60.763 33.453 11.015 1.00 42.44 N ATOM 684 NH2 ARG A 44 60.988 35.076 9.408 1.00 42.30 N ATOM 0 H ARG A 44 54.413 30.332 10.205 1.00 32.42 H new ATOM 0 HA ARG A 44 56.164 31.466 8.221 1.00 51.45 H new ATOM 0 HB2 ARG A 44 55.779 32.745 10.191 1.00 70.41 H new ATOM 0 HB3 ARG A 44 56.053 31.373 11.246 1.00 70.41 H new ATOM 0 HG2 ARG A 44 58.337 31.588 11.179 1.00 62.13 H new ATOM 0 HG3 ARG A 44 58.353 32.150 9.519 1.00 62.13 H new ATOM 0 HD2 ARG A 44 56.990 34.168 10.954 1.00 35.30 H new ATOM 0 HD3 ARG A 44 58.317 33.695 11.997 1.00 35.30 H new ATOM 0 HE ARG A 44 58.503 35.155 9.493 1.00 33.43 H new ATOM 0 HH11 ARG A 44 60.171 32.880 11.616 1.00 42.44 H new ATOM 0 HH12 ARG A 44 61.777 33.350 11.050 1.00 42.44 H new ATOM 0 HH21 ARG A 44 60.569 35.753 8.771 1.00 42.30 H new ATOM 0 HH22 ARG A 44 62.002 34.970 9.446 1.00 42.30 H new