USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=2 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 Single : A 17 SER OG : rot 83:sc= 0.154 USER MOD Single : A 18 ASN : amide:sc= 0.00553 X(o=0.0055,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.552 K(o=-0.55,f=-2.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.705 17.490 9.799 1.00 1.34 N ATOM 196 CA PHE A 14 16.258 17.926 11.077 1.00 61.34 C ATOM 197 C PHE A 14 17.754 17.635 11.149 1.00 44.53 C ATOM 198 O PHE A 14 18.517 18.392 11.751 1.00 40.52 O ATOM 199 CB PHE A 14 15.536 17.230 12.233 1.00 40.34 C ATOM 200 CG PHE A 14 16.007 17.675 13.588 1.00 50.22 C ATOM 201 CD1 PHE A 14 16.093 19.023 13.898 1.00 64.22 C ATOM 202 CD2 PHE A 14 16.364 16.746 14.551 1.00 33.43 C ATOM 203 CE1 PHE A 14 16.526 19.436 15.144 1.00 21.51 C ATOM 204 CE2 PHE A 14 16.797 17.152 15.799 1.00 15.33 C ATOM 205 CZ PHE A 14 16.879 18.499 16.096 1.00 60.14 C ATOM 0 HA PHE A 14 16.110 19.003 11.161 1.00 61.34 H new ATOM 0 HB2 PHE A 14 14.466 17.419 12.149 1.00 40.34 H new ATOM 0 HB3 PHE A 14 15.678 16.153 12.144 1.00 40.34 H new ATOM 0 HD1 PHE A 14 15.818 19.759 13.157 1.00 64.22 H new ATOM 0 HD2 PHE A 14 16.303 15.692 14.324 1.00 33.43 H new ATOM 0 HE1 PHE A 14 16.588 20.490 15.373 1.00 21.51 H new ATOM 0 HE2 PHE A 14 17.071 16.417 16.541 1.00 15.33 H new ATOM 0 HZ PHE A 14 17.218 18.819 17.070 1.00 60.14 H new ATOM 215 N LEU A 15 18.168 16.534 10.531 1.00 14.23 N ATOM 216 CA LEU A 15 19.573 16.142 10.525 1.00 53.12 C ATOM 217 C LEU A 15 20.451 17.273 9.998 1.00 21.53 C ATOM 218 O LEU A 15 21.496 17.579 10.571 1.00 61.51 O ATOM 219 CB LEU A 15 19.769 14.888 9.671 1.00 52.44 C ATOM 220 CG LEU A 15 20.277 13.648 10.406 1.00 24.00 C ATOM 221 CD1 LEU A 15 21.706 13.858 10.882 1.00 45.11 C ATOM 222 CD2 LEU A 15 19.367 13.312 11.578 1.00 11.11 C ATOM 0 H LEU A 15 17.551 15.897 10.028 1.00 14.23 H new ATOM 0 HA LEU A 15 19.869 15.925 11.551 1.00 53.12 H new ATOM 0 HB2 LEU A 15 18.818 14.642 9.199 1.00 52.44 H new ATOM 0 HB3 LEU A 15 20.470 15.124 8.870 1.00 52.44 H new ATOM 0 HG LEU A 15 20.266 12.808 9.711 1.00 24.00 H new ATOM 0 HD11 LEU A 15 22.051 12.965 11.403 1.00 45.11 H new ATOM 0 HD12 LEU A 15 22.351 14.049 10.024 1.00 45.11 H new ATOM 0 HD13 LEU A 15 21.742 14.710 11.560 1.00 45.11 H new ATOM 0 HD21 LEU A 15 19.744 12.426 12.089 1.00 11.11 H new ATOM 0 HD22 LEU A 15 19.345 14.151 12.274 1.00 11.11 H new ATOM 0 HD23 LEU A 15 18.359 13.118 11.212 1.00 11.11 H new ATOM 234 N GLY A 16 20.018 17.891 8.904 1.00 11.41 N ATOM 235 CA GLY A 16 20.776 18.983 8.320 1.00 75.41 C ATOM 236 C GLY A 16 21.105 20.065 9.329 1.00 65.32 C ATOM 237 O GLY A 16 22.273 20.296 9.641 1.00 4.41 O ATOM 0 H GLY A 16 19.156 17.656 8.411 1.00 11.41 H new ATOM 0 HA2 GLY A 16 21.701 18.593 7.896 1.00 75.41 H new ATOM 0 HA3 GLY A 16 20.207 19.418 7.498 1.00 75.41 H new ATOM 241 N SER A 17 20.074 20.730 9.839 1.00 43.30 N ATOM 242 CA SER A 17 20.261 21.798 10.814 1.00 12.05 C ATOM 243 C SER A 17 21.126 21.325 11.979 1.00 42.24 C ATOM 244 O SER A 17 21.849 22.112 12.588 1.00 22.12 O ATOM 245 CB SER A 17 18.907 22.284 11.335 1.00 12.03 C ATOM 246 OG SER A 17 17.851 21.843 10.499 1.00 11.52 O ATOM 0 H SER A 17 19.101 20.548 9.594 1.00 43.30 H new ATOM 0 HA SER A 17 20.770 22.624 10.318 1.00 12.05 H new ATOM 0 HB2 SER A 17 18.750 21.916 12.349 1.00 12.03 H new ATOM 0 HB3 SER A 17 18.903 23.373 11.387 1.00 12.03 H new ATOM 0 HG SER A 17 17.603 20.926 10.741 1.00 11.52 H new ATOM 252 N ASN A 18 21.046 20.033 12.281 1.00 51.42 N ATOM 253 CA ASN A 18 21.821 19.454 13.372 1.00 11.21 C ATOM 254 C ASN A 18 23.303 19.396 13.015 1.00 21.35 C ATOM 255 O ASN A 18 24.154 19.861 13.774 1.00 41.03 O ATOM 256 CB ASN A 18 21.308 18.051 13.701 1.00 61.44 C ATOM 257 CG ASN A 18 21.179 17.817 15.193 1.00 24.34 C ATOM 258 OD1 ASN A 18 22.178 17.689 15.901 1.00 4.04 O ATOM 259 ND2 ASN A 18 19.945 17.759 15.679 1.00 53.31 N ATOM 0 H ASN A 18 20.453 19.368 11.786 1.00 51.42 H new ATOM 0 HA ASN A 18 21.702 20.091 14.248 1.00 11.21 H new ATOM 0 HB2 ASN A 18 20.338 17.902 13.228 1.00 61.44 H new ATOM 0 HB3 ASN A 18 21.987 17.311 13.277 1.00 61.44 H new ATOM 0 HD21 ASN A 18 19.796 17.603 16.676 1.00 53.31 H new ATOM 0 HD22 ASN A 18 19.146 17.871 15.055 1.00 53.31 H new ATOM 266 N VAL A 19 23.605 18.821 11.855 1.00 12.04 N ATOM 267 CA VAL A 19 24.984 18.703 11.397 1.00 73.15 C ATOM 268 C VAL A 19 25.660 20.067 11.333 1.00 45.54 C ATOM 269 O VAL A 19 26.882 20.171 11.441 1.00 12.45 O ATOM 270 CB VAL A 19 25.058 18.039 10.008 1.00 4.55 C ATOM 271 CG1 VAL A 19 26.505 17.772 9.622 1.00 71.34 C ATOM 272 CG2 VAL A 19 24.246 16.754 9.989 1.00 72.34 C ATOM 0 H VAL A 19 22.913 18.430 11.216 1.00 12.04 H new ATOM 0 HA VAL A 19 25.506 18.076 12.120 1.00 73.15 H new ATOM 0 HB VAL A 19 24.631 18.722 9.273 1.00 4.55 H new ATOM 0 HG11 VAL A 19 26.539 17.303 8.639 1.00 71.34 H new ATOM 0 HG12 VAL A 19 27.054 18.713 9.594 1.00 71.34 H new ATOM 0 HG13 VAL A 19 26.961 17.108 10.356 1.00 71.34 H new ATOM 0 HG21 VAL A 19 24.309 16.298 9.001 1.00 72.34 H new ATOM 0 HG22 VAL A 19 24.641 16.063 10.733 1.00 72.34 H new ATOM 0 HG23 VAL A 19 23.204 16.978 10.219 1.00 72.34 H new ATOM 282 N MET A 20 24.858 21.112 11.156 1.00 41.02 N ATOM 283 CA MET A 20 25.380 22.472 11.079 1.00 31.41 C ATOM 284 C MET A 20 25.562 23.064 12.473 1.00 33.42 C ATOM 285 O MET A 20 26.531 23.776 12.732 1.00 12.15 O ATOM 286 CB MET A 20 24.441 23.355 10.256 1.00 41.44 C ATOM 287 CG MET A 20 24.919 24.792 10.124 1.00 41.33 C ATOM 288 SD MET A 20 23.608 25.916 9.604 1.00 32.42 S ATOM 289 CE MET A 20 23.316 26.820 11.122 1.00 13.22 C ATOM 0 H MET A 20 23.845 21.043 11.063 1.00 41.02 H new ATOM 0 HA MET A 20 26.353 22.434 10.590 1.00 31.41 H new ATOM 0 HB2 MET A 20 24.330 22.925 9.261 1.00 41.44 H new ATOM 0 HB3 MET A 20 23.453 23.350 10.717 1.00 41.44 H new ATOM 0 HG2 MET A 20 25.321 25.126 11.081 1.00 41.33 H new ATOM 0 HG3 MET A 20 25.736 24.834 9.403 1.00 41.33 H new ATOM 0 HE1 MET A 20 22.528 27.556 10.961 1.00 13.22 H new ATOM 0 HE2 MET A 20 23.010 26.127 11.905 1.00 13.22 H new ATOM 0 HE3 MET A 20 24.231 27.328 11.425 1.00 13.22 H new ATOM 299 N GLU A 21 24.623 22.764 13.366 1.00 64.52 N ATOM 300 CA GLU A 21 24.681 23.268 14.733 1.00 62.12 C ATOM 301 C GLU A 21 25.812 22.602 15.511 1.00 64.10 C ATOM 302 O GLU A 21 26.365 23.185 16.443 1.00 34.03 O ATOM 303 CB GLU A 21 23.348 23.029 15.445 1.00 41.31 C ATOM 304 CG GLU A 21 23.394 23.318 16.936 1.00 64.40 C ATOM 305 CD GLU A 21 22.196 24.114 17.414 1.00 53.14 C ATOM 306 OE1 GLU A 21 21.071 23.574 17.377 1.00 33.40 O ATOM 307 OE2 GLU A 21 22.383 25.279 17.824 1.00 24.55 O ATOM 0 H GLU A 21 23.814 22.175 13.167 1.00 64.52 H new ATOM 0 HA GLU A 21 24.875 24.340 14.690 1.00 62.12 H new ATOM 0 HB2 GLU A 21 22.583 23.655 14.986 1.00 41.31 H new ATOM 0 HB3 GLU A 21 23.045 21.993 15.293 1.00 41.31 H new ATOM 0 HG2 GLU A 21 23.441 22.377 17.483 1.00 64.40 H new ATOM 0 HG3 GLU A 21 24.306 23.868 17.168 1.00 64.40 H new ATOM 314 N GLU A 22 26.150 21.377 15.120 1.00 24.05 N ATOM 315 CA GLU A 22 27.214 20.631 15.782 1.00 4.34 C ATOM 316 C GLU A 22 28.584 21.070 15.273 1.00 4.22 C ATOM 317 O GLU A 22 29.560 21.084 16.023 1.00 44.14 O ATOM 318 CB GLU A 22 27.031 19.129 15.556 1.00 4.04 C ATOM 319 CG GLU A 22 27.285 18.694 14.123 1.00 73.12 C ATOM 320 CD GLU A 22 27.186 17.191 13.943 1.00 4.42 C ATOM 321 OE1 GLU A 22 26.075 16.646 14.111 1.00 64.01 O ATOM 322 OE2 GLU A 22 28.219 16.561 13.635 1.00 5.25 O ATOM 0 H GLU A 22 25.703 20.881 14.349 1.00 24.05 H new ATOM 0 HA GLU A 22 27.159 20.840 16.850 1.00 4.34 H new ATOM 0 HB2 GLU A 22 27.706 18.586 16.217 1.00 4.04 H new ATOM 0 HB3 GLU A 22 26.016 18.849 15.837 1.00 4.04 H new ATOM 0 HG2 GLU A 22 26.566 19.183 13.466 1.00 73.12 H new ATOM 0 HG3 GLU A 22 28.276 19.028 13.816 1.00 73.12 H new ATOM 329 N GLN A 23 28.647 21.427 13.994 1.00 24.14 N ATOM 330 CA GLN A 23 29.897 21.865 13.385 1.00 64.23 C ATOM 331 C GLN A 23 30.127 23.354 13.623 1.00 22.43 C ATOM 332 O GLN A 23 31.265 23.824 13.623 1.00 71.03 O ATOM 333 CB GLN A 23 29.887 21.572 11.883 1.00 10.53 C ATOM 334 CG GLN A 23 31.109 20.806 11.404 1.00 4.42 C ATOM 335 CD GLN A 23 31.280 20.861 9.899 1.00 53.52 C ATOM 336 OE1 GLN A 23 32.231 21.457 9.391 1.00 33.44 O ATOM 337 NE2 GLN A 23 30.356 20.239 9.175 1.00 3.32 N ATOM 0 H GLN A 23 27.848 21.421 13.360 1.00 24.14 H new ATOM 0 HA GLN A 23 30.712 21.311 13.851 1.00 64.23 H new ATOM 0 HB2 GLN A 23 28.992 21.000 11.639 1.00 10.53 H new ATOM 0 HB3 GLN A 23 29.822 22.514 11.338 1.00 10.53 H new ATOM 0 HG2 GLN A 23 31.999 21.214 11.882 1.00 4.42 H new ATOM 0 HG3 GLN A 23 31.027 19.766 11.719 1.00 4.42 H new ATOM 0 HE21 GLN A 23 29.585 19.757 9.637 1.00 3.32 H new ATOM 0 HE22 GLN A 23 30.418 20.243 8.157 1.00 3.32 H new ATOM 346 N ASP A 24 29.040 24.090 13.826 1.00 22.34 N ATOM 347 CA ASP A 24 29.123 25.526 14.067 1.00 22.41 C ATOM 348 C ASP A 24 29.572 25.812 15.497 1.00 73.02 C ATOM 349 O ASP A 24 30.122 26.876 15.785 1.00 73.20 O ATOM 350 CB ASP A 24 27.770 26.188 13.801 1.00 23.25 C ATOM 351 CG ASP A 24 27.848 27.701 13.847 1.00 15.23 C ATOM 352 OD1 ASP A 24 28.917 28.251 13.512 1.00 44.55 O ATOM 353 OD2 ASP A 24 26.838 28.335 14.218 1.00 10.42 O ATOM 0 H ASP A 24 28.091 23.716 13.829 1.00 22.34 H new ATOM 0 HA ASP A 24 29.863 25.943 13.383 1.00 22.41 H new ATOM 0 HB2 ASP A 24 27.402 25.875 12.824 1.00 23.25 H new ATOM 0 HB3 ASP A 24 27.047 25.842 14.540 1.00 23.25 H new ATOM 358 N LEU A 25 29.332 24.857 16.389 1.00 45.12 N ATOM 359 CA LEU A 25 29.711 25.007 17.790 1.00 72.43 C ATOM 360 C LEU A 25 31.191 24.695 17.990 1.00 15.34 C ATOM 361 O LEU A 25 31.810 25.164 18.946 1.00 74.03 O ATOM 362 CB LEU A 25 28.861 24.088 18.669 1.00 72.41 C ATOM 363 CG LEU A 25 28.005 24.778 19.732 1.00 43.35 C ATOM 364 CD1 LEU A 25 27.147 25.864 19.102 1.00 13.55 C ATOM 365 CD2 LEU A 25 27.136 23.763 20.459 1.00 71.01 C ATOM 0 H LEU A 25 28.877 23.971 16.167 1.00 45.12 H new ATOM 0 HA LEU A 25 29.535 26.043 18.080 1.00 72.43 H new ATOM 0 HB2 LEU A 25 28.203 23.507 18.023 1.00 72.41 H new ATOM 0 HB3 LEU A 25 29.524 23.381 19.168 1.00 72.41 H new ATOM 0 HG LEU A 25 28.669 25.244 20.460 1.00 43.35 H new ATOM 0 HD11 LEU A 25 26.544 26.344 19.873 1.00 13.55 H new ATOM 0 HD12 LEU A 25 27.789 26.606 18.628 1.00 13.55 H new ATOM 0 HD13 LEU A 25 26.491 25.421 18.353 1.00 13.55 H new ATOM 0 HD21 LEU A 25 26.534 24.272 21.212 1.00 71.01 H new ATOM 0 HD22 LEU A 25 26.480 23.267 19.744 1.00 71.01 H new ATOM 0 HD23 LEU A 25 27.771 23.021 20.943 1.00 71.01 H new ATOM 377 N ARG A 26 31.752 23.903 17.082 1.00 13.54 N ATOM 378 CA ARG A 26 33.159 23.531 17.159 1.00 20.42 C ATOM 379 C ARG A 26 34.022 24.495 16.350 1.00 31.23 C ATOM 380 O ARG A 26 35.182 24.735 16.685 1.00 40.32 O ATOM 381 CB ARG A 26 33.358 22.102 16.651 1.00 64.43 C ATOM 382 CG ARG A 26 33.223 21.967 15.143 1.00 43.32 C ATOM 383 CD ARG A 26 33.648 20.587 14.666 1.00 11.11 C ATOM 384 NE ARG A 26 32.501 19.737 14.358 1.00 13.52 N ATOM 385 CZ ARG A 26 31.861 19.009 15.266 1.00 13.33 C ATOM 386 NH1 ARG A 26 32.254 19.028 16.532 1.00 35.35 N ATOM 387 NH2 ARG A 26 30.825 18.261 14.909 1.00 51.15 N ATOM 0 H ARG A 26 31.254 23.507 16.285 1.00 13.54 H new ATOM 0 HA ARG A 26 33.467 23.585 18.203 1.00 20.42 H new ATOM 0 HB2 ARG A 26 34.346 21.753 16.951 1.00 64.43 H new ATOM 0 HB3 ARG A 26 32.629 21.450 17.132 1.00 64.43 H new ATOM 0 HG2 ARG A 26 32.189 22.151 14.851 1.00 43.32 H new ATOM 0 HG3 ARG A 26 33.833 22.726 14.653 1.00 43.32 H new ATOM 0 HD2 ARG A 26 34.274 20.687 13.779 1.00 11.11 H new ATOM 0 HD3 ARG A 26 34.257 20.110 15.434 1.00 11.11 H new ATOM 0 HE ARG A 26 32.173 19.700 13.393 1.00 13.52 H new ATOM 0 HH11 ARG A 26 33.049 19.603 16.811 1.00 35.35 H new ATOM 0 HH12 ARG A 26 31.761 18.468 17.228 1.00 35.35 H new ATOM 0 HH21 ARG A 26 30.519 18.244 13.936 1.00 51.15 H new ATOM 0 HH22 ARG A 26 30.335 17.702 15.607 1.00 51.15 H new ATOM 401 N ASP A 27 33.448 25.043 15.285 1.00 33.02 N ATOM 402 CA ASP A 27 34.164 25.981 14.429 1.00 55.34 C ATOM 403 C ASP A 27 34.596 27.214 15.216 1.00 51.53 C ATOM 404 O ASP A 27 35.656 27.786 14.959 1.00 10.13 O ATOM 405 CB ASP A 27 33.286 26.397 13.247 1.00 44.04 C ATOM 406 CG ASP A 27 34.086 27.036 12.129 1.00 65.25 C ATOM 407 OD1 ASP A 27 34.871 26.317 11.475 1.00 31.12 O ATOM 408 OD2 ASP A 27 33.929 28.255 11.907 1.00 11.03 O ATOM 0 H ASP A 27 32.489 24.854 14.994 1.00 33.02 H new ATOM 0 HA ASP A 27 35.057 25.482 14.051 1.00 55.34 H new ATOM 0 HB2 ASP A 27 32.763 25.522 12.861 1.00 44.04 H new ATOM 0 HB3 ASP A 27 32.525 27.097 13.592 1.00 44.04 H new ATOM 413 N ILE A 28 33.768 27.619 16.173 1.00 2.21 N ATOM 414 CA ILE A 28 34.065 28.784 16.997 1.00 44.30 C ATOM 415 C ILE A 28 35.429 28.651 17.666 1.00 21.12 C ATOM 416 O ILE A 28 36.074 29.648 17.989 1.00 30.41 O ATOM 417 CB ILE A 28 32.992 28.996 18.081 1.00 23.53 C ATOM 418 CG1 ILE A 28 31.616 29.177 17.439 1.00 53.32 C ATOM 419 CG2 ILE A 28 33.342 30.197 18.946 1.00 43.52 C ATOM 420 CD1 ILE A 28 30.467 28.899 18.383 1.00 72.24 C ATOM 0 H ILE A 28 32.886 27.158 16.397 1.00 2.21 H new ATOM 0 HA ILE A 28 34.072 29.647 16.332 1.00 44.30 H new ATOM 0 HB ILE A 28 32.961 28.112 18.718 1.00 23.53 H new ATOM 0 HG12 ILE A 28 31.530 30.197 17.065 1.00 53.32 H new ATOM 0 HG13 ILE A 28 31.536 28.514 16.577 1.00 53.32 H new ATOM 0 HG21 ILE A 28 32.574 30.333 19.707 1.00 43.52 H new ATOM 0 HG22 ILE A 28 34.305 30.030 19.428 1.00 43.52 H new ATOM 0 HG23 ILE A 28 33.398 31.090 18.323 1.00 43.52 H new ATOM 0 HD11 ILE A 28 29.522 29.047 17.860 1.00 72.24 H new ATOM 0 HD12 ILE A 28 30.528 27.870 18.737 1.00 72.24 H new ATOM 0 HD13 ILE A 28 30.522 29.579 19.233 1.00 72.24 H new ATOM 432 N GLY A 29 35.864 27.411 17.870 1.00 35.13 N ATOM 433 CA GLY A 29 37.149 27.169 18.498 1.00 3.34 C ATOM 434 C GLY A 29 38.268 27.010 17.488 1.00 54.33 C ATOM 435 O GLY A 29 39.442 27.178 17.820 1.00 75.43 O ATOM 0 H GLY A 29 35.349 26.570 17.611 1.00 35.13 H new ATOM 0 HA2 GLY A 29 37.384 27.996 19.168 1.00 3.34 H new ATOM 0 HA3 GLY A 29 37.087 26.270 19.111 1.00 3.34 H new ATOM 439 N ILE A 30 37.904 26.685 16.252 1.00 61.02 N ATOM 440 CA ILE A 30 38.886 26.503 15.190 1.00 21.21 C ATOM 441 C ILE A 30 39.038 27.772 14.358 1.00 22.23 C ATOM 442 O ILE A 30 39.894 27.850 13.477 1.00 23.22 O ATOM 443 CB ILE A 30 38.501 25.337 14.261 1.00 71.50 C ATOM 444 CG1 ILE A 30 38.073 24.120 15.084 1.00 34.02 C ATOM 445 CG2 ILE A 30 39.664 24.981 13.347 1.00 52.44 C ATOM 446 CD1 ILE A 30 37.659 22.935 14.240 1.00 23.54 C ATOM 0 H ILE A 30 36.937 26.542 15.961 1.00 61.02 H new ATOM 0 HA ILE A 30 39.835 26.273 15.674 1.00 21.21 H new ATOM 0 HB ILE A 30 37.660 25.649 13.642 1.00 71.50 H new ATOM 0 HG12 ILE A 30 38.896 23.823 15.734 1.00 34.02 H new ATOM 0 HG13 ILE A 30 37.243 24.403 15.731 1.00 34.02 H new ATOM 0 HG21 ILE A 30 39.376 24.155 12.697 1.00 52.44 H new ATOM 0 HG22 ILE A 30 39.927 25.847 12.739 1.00 52.44 H new ATOM 0 HG23 ILE A 30 40.523 24.686 13.949 1.00 52.44 H new ATOM 0 HD11 ILE A 30 37.369 22.109 14.890 1.00 23.54 H new ATOM 0 HD12 ILE A 30 36.815 23.215 13.609 1.00 23.54 H new ATOM 0 HD13 ILE A 30 38.495 22.626 13.612 1.00 23.54 H new ATOM 458 N SER A 31 38.203 28.765 14.646 1.00 72.13 N ATOM 459 CA SER A 31 38.243 30.031 13.923 1.00 72.31 C ATOM 460 C SER A 31 38.608 31.179 14.859 1.00 54.34 C ATOM 461 O SER A 31 38.674 32.336 14.443 1.00 54.22 O ATOM 462 CB SER A 31 36.892 30.307 13.261 1.00 54.04 C ATOM 463 OG SER A 31 37.003 30.291 11.848 1.00 4.30 O ATOM 0 H SER A 31 37.491 28.718 15.375 1.00 72.13 H new ATOM 0 HA SER A 31 39.009 29.957 13.151 1.00 72.31 H new ATOM 0 HB2 SER A 31 36.167 29.558 13.580 1.00 54.04 H new ATOM 0 HB3 SER A 31 36.514 31.276 13.588 1.00 54.04 H new ATOM 0 HG SER A 31 36.126 30.468 11.449 1.00 4.30 H new ATOM 469 N ASP A 32 38.843 30.851 16.124 1.00 65.21 N ATOM 470 CA ASP A 32 39.203 31.853 17.120 1.00 52.50 C ATOM 471 C ASP A 32 40.320 32.755 16.605 1.00 50.44 C ATOM 472 O ASP A 32 41.052 32.410 15.677 1.00 61.20 O ATOM 473 CB ASP A 32 39.636 31.178 18.422 1.00 72.31 C ATOM 474 CG ASP A 32 38.644 31.399 19.547 1.00 74.33 C ATOM 475 OD1 ASP A 32 37.439 31.547 19.254 1.00 71.20 O ATOM 476 OD2 ASP A 32 39.072 31.424 20.720 1.00 51.43 O ATOM 0 H ASP A 32 38.791 29.898 16.484 1.00 65.21 H new ATOM 0 HA ASP A 32 38.324 32.468 17.314 1.00 52.50 H new ATOM 0 HB2 ASP A 32 39.754 30.108 18.251 1.00 72.31 H new ATOM 0 HB3 ASP A 32 40.611 31.563 18.721 1.00 72.31 H new ATOM 481 N PRO A 33 40.455 33.940 17.218 1.00 11.42 N ATOM 482 CA PRO A 33 41.480 34.917 16.838 1.00 61.32 C ATOM 483 C PRO A 33 42.886 34.455 17.207 1.00 53.10 C ATOM 484 O PRO A 33 43.817 34.577 16.412 1.00 71.33 O ATOM 485 CB PRO A 33 41.098 36.163 17.641 1.00 64.14 C ATOM 486 CG PRO A 33 40.346 35.641 18.816 1.00 64.21 C ATOM 487 CD PRO A 33 39.617 34.418 18.331 1.00 3.22 C ATOM 0 HA PRO A 33 41.508 35.080 15.761 1.00 61.32 H new ATOM 0 HB2 PRO A 33 41.982 36.720 17.952 1.00 64.14 H new ATOM 0 HB3 PRO A 33 40.485 36.843 17.049 1.00 64.14 H new ATOM 0 HG2 PRO A 33 41.023 35.393 19.634 1.00 64.21 H new ATOM 0 HG3 PRO A 33 39.648 36.387 19.195 1.00 64.21 H new ATOM 0 HD2 PRO A 33 39.525 33.667 19.116 1.00 3.22 H new ATOM 0 HD3 PRO A 33 38.607 34.658 17.999 1.00 3.22 H new ATOM 495 N GLN A 34 43.031 33.925 18.417 1.00 13.01 N ATOM 496 CA GLN A 34 44.324 33.445 18.891 1.00 52.54 C ATOM 497 C GLN A 34 44.908 32.416 17.929 1.00 33.42 C ATOM 498 O GLN A 34 46.118 32.189 17.905 1.00 10.52 O ATOM 499 CB GLN A 34 44.185 32.836 20.287 1.00 44.41 C ATOM 500 CG GLN A 34 42.966 31.942 20.442 1.00 23.33 C ATOM 501 CD GLN A 34 43.201 30.798 21.410 1.00 51.42 C ATOM 502 OE1 GLN A 34 42.676 30.795 22.524 1.00 60.24 O ATOM 503 NE2 GLN A 34 43.993 29.819 20.989 1.00 40.33 N ATOM 0 H GLN A 34 42.269 33.817 19.087 1.00 13.01 H new ATOM 0 HA GLN A 34 45.004 34.296 18.940 1.00 52.54 H new ATOM 0 HB2 GLN A 34 45.081 32.257 20.513 1.00 44.41 H new ATOM 0 HB3 GLN A 34 44.131 33.640 21.021 1.00 44.41 H new ATOM 0 HG2 GLN A 34 42.123 32.540 20.789 1.00 23.33 H new ATOM 0 HG3 GLN A 34 42.690 31.538 19.468 1.00 23.33 H new ATOM 0 HE21 GLN A 34 44.407 29.863 20.058 1.00 40.33 H new ATOM 0 HE22 GLN A 34 44.187 29.023 21.597 1.00 40.33 H new ATOM 512 N HIS A 35 44.040 31.793 17.138 1.00 53.12 N ATOM 513 CA HIS A 35 44.470 30.787 16.174 1.00 72.44 C ATOM 514 C HIS A 35 45.352 31.409 15.095 1.00 15.02 C ATOM 515 O HIS A 35 46.542 31.109 15.004 1.00 1.30 O ATOM 516 CB HIS A 35 43.256 30.114 15.531 1.00 23.02 C ATOM 517 CG HIS A 35 43.307 28.618 15.576 1.00 21.23 C ATOM 518 ND1 HIS A 35 42.258 27.817 15.177 1.00 21.21 N ATOM 519 CD2 HIS A 35 44.290 27.777 15.975 1.00 20.01 C ATOM 520 CE1 HIS A 35 42.593 26.548 15.330 1.00 11.01 C ATOM 521 NE2 HIS A 35 43.821 26.496 15.813 1.00 44.54 N ATOM 0 H HIS A 35 43.035 31.967 17.146 1.00 53.12 H new ATOM 0 HA HIS A 35 45.053 30.036 16.707 1.00 72.44 H new ATOM 0 HB2 HIS A 35 42.352 30.454 16.037 1.00 23.02 H new ATOM 0 HB3 HIS A 35 43.180 30.436 14.492 1.00 23.02 H new ATOM 0 HD2 HIS A 35 45.262 28.060 16.351 1.00 20.01 H new ATOM 0 HE1 HIS A 35 41.969 25.698 15.099 1.00 11.01 H new ATOM 0 HE2 HIS A 35 44.337 25.644 16.030 1.00 44.54 H new ATOM 529 N ARG A 36 44.759 32.276 14.280 1.00 32.34 N ATOM 530 CA ARG A 36 45.490 32.938 13.207 1.00 10.32 C ATOM 531 C ARG A 36 46.668 33.734 13.762 1.00 14.14 C ATOM 532 O ARG A 36 47.607 34.059 13.036 1.00 24.05 O ATOM 533 CB ARG A 36 44.559 33.865 12.423 1.00 32.03 C ATOM 534 CG ARG A 36 44.239 33.365 11.024 1.00 42.41 C ATOM 535 CD ARG A 36 44.952 34.189 9.962 1.00 34.32 C ATOM 536 NE ARG A 36 44.309 35.483 9.751 1.00 4.22 N ATOM 537 CZ ARG A 36 44.493 36.226 8.666 1.00 40.53 C ATOM 538 NH1 ARG A 36 45.295 35.805 7.698 1.00 42.23 N ATOM 539 NH2 ARG A 36 43.873 37.394 8.547 1.00 62.44 N ATOM 0 H ARG A 36 43.775 32.536 14.343 1.00 32.34 H new ATOM 0 HA ARG A 36 45.876 32.170 12.537 1.00 10.32 H new ATOM 0 HB2 ARG A 36 43.629 33.986 12.978 1.00 32.03 H new ATOM 0 HB3 ARG A 36 45.018 34.851 12.351 1.00 32.03 H new ATOM 0 HG2 ARG A 36 44.534 32.319 10.934 1.00 42.41 H new ATOM 0 HG3 ARG A 36 43.163 33.408 10.858 1.00 42.41 H new ATOM 0 HD2 ARG A 36 45.989 34.344 10.259 1.00 34.32 H new ATOM 0 HD3 ARG A 36 44.968 33.635 9.023 1.00 34.32 H new ATOM 0 HE ARG A 36 43.685 35.835 10.477 1.00 4.22 H new ATOM 0 HH11 ARG A 36 45.773 34.908 7.785 1.00 42.23 H new ATOM 0 HH12 ARG A 36 45.434 36.378 6.866 1.00 42.23 H new ATOM 0 HH21 ARG A 36 43.255 37.721 9.289 1.00 62.44 H new ATOM 0 HH22 ARG A 36 44.015 37.964 7.713 1.00 62.44 H new ATOM 553 N ARG A 37 46.609 34.045 15.053 1.00 0.12 N ATOM 554 CA ARG A 37 47.669 34.804 15.705 1.00 4.11 C ATOM 555 C ARG A 37 48.800 33.883 16.154 1.00 42.21 C ATOM 556 O ARG A 37 49.970 34.266 16.140 1.00 43.20 O ATOM 557 CB ARG A 37 47.113 35.569 16.907 1.00 11.32 C ATOM 558 CG ARG A 37 46.823 37.033 16.617 1.00 71.25 C ATOM 559 CD ARG A 37 46.506 37.801 17.890 1.00 51.53 C ATOM 560 NE ARG A 37 45.600 38.920 17.643 1.00 71.14 N ATOM 561 CZ ARG A 37 45.948 40.014 16.974 1.00 20.15 C ATOM 562 NH1 ARG A 37 47.176 40.136 16.489 1.00 73.41 N ATOM 563 NH2 ARG A 37 45.067 40.989 16.790 1.00 30.15 N ATOM 0 H ARG A 37 45.838 33.783 15.668 1.00 0.12 H new ATOM 0 HA ARG A 37 48.068 35.516 14.983 1.00 4.11 H new ATOM 0 HB2 ARG A 37 46.195 35.085 17.242 1.00 11.32 H new ATOM 0 HB3 ARG A 37 47.826 35.505 17.729 1.00 11.32 H new ATOM 0 HG2 ARG A 37 47.683 37.485 16.123 1.00 71.25 H new ATOM 0 HG3 ARG A 37 45.983 37.109 15.926 1.00 71.25 H new ATOM 0 HD2 ARG A 37 46.058 37.126 18.619 1.00 51.53 H new ATOM 0 HD3 ARG A 37 47.432 38.174 18.328 1.00 51.53 H new ATOM 0 HE ARG A 37 44.648 38.858 18.004 1.00 71.14 H new ATOM 0 HH11 ARG A 37 47.856 39.389 16.629 1.00 73.41 H new ATOM 0 HH12 ARG A 37 47.440 40.977 15.976 1.00 73.41 H new ATOM 0 HH21 ARG A 37 44.122 40.899 17.162 1.00 30.15 H new ATOM 0 HH22 ARG A 37 45.335 41.828 16.276 1.00 30.15 H new ATOM 577 N LYS A 38 48.443 32.667 16.552 1.00 10.03 N ATOM 578 CA LYS A 38 49.426 31.690 17.005 1.00 42.11 C ATOM 579 C LYS A 38 49.959 30.871 15.833 1.00 11.43 C ATOM 580 O LYS A 38 51.012 30.240 15.932 1.00 42.44 O ATOM 581 CB LYS A 38 48.807 30.760 18.051 1.00 44.10 C ATOM 582 CG LYS A 38 49.823 29.880 18.759 1.00 12.33 C ATOM 583 CD LYS A 38 49.498 29.731 20.236 1.00 15.21 C ATOM 584 CE LYS A 38 50.224 30.771 21.075 1.00 44.43 C ATOM 585 NZ LYS A 38 51.656 30.416 21.281 1.00 52.14 N ATOM 0 H LYS A 38 47.479 32.334 16.570 1.00 10.03 H new ATOM 0 HA LYS A 38 50.258 32.231 17.456 1.00 42.11 H new ATOM 0 HB2 LYS A 38 48.280 31.360 18.792 1.00 44.10 H new ATOM 0 HB3 LYS A 38 48.064 30.126 17.567 1.00 44.10 H new ATOM 0 HG2 LYS A 38 49.844 28.897 18.289 1.00 12.33 H new ATOM 0 HG3 LYS A 38 50.819 30.309 18.646 1.00 12.33 H new ATOM 0 HD2 LYS A 38 48.423 29.829 20.384 1.00 15.21 H new ATOM 0 HD3 LYS A 38 49.777 28.732 20.572 1.00 15.21 H new ATOM 0 HE2 LYS A 38 50.157 31.743 20.586 1.00 44.43 H new ATOM 0 HE3 LYS A 38 49.731 30.866 22.042 1.00 44.43 H new ATOM 0 HZ1 LYS A 38 52.116 31.149 21.857 1.00 52.14 H new ATOM 0 HZ2 LYS A 38 51.720 29.500 21.770 1.00 52.14 H new ATOM 0 HZ3 LYS A 38 52.133 30.350 20.359 1.00 52.14 H new ATOM 599 N LEU A 39 49.226 30.887 14.725 1.00 24.02 N ATOM 600 CA LEU A 39 49.626 30.147 13.533 1.00 23.03 C ATOM 601 C LEU A 39 50.406 31.041 12.573 1.00 35.55 C ATOM 602 O LEU A 39 51.152 30.554 11.723 1.00 3.12 O ATOM 603 CB LEU A 39 48.396 29.573 12.829 1.00 71.04 C ATOM 604 CG LEU A 39 48.616 28.281 12.040 1.00 14.41 C ATOM 605 CD1 LEU A 39 48.547 27.074 12.963 1.00 41.51 C ATOM 606 CD2 LEU A 39 47.591 28.159 10.922 1.00 62.45 C ATOM 0 H LEU A 39 48.352 31.404 14.627 1.00 24.02 H new ATOM 0 HA LEU A 39 50.274 29.328 13.844 1.00 23.03 H new ATOM 0 HB2 LEU A 39 47.625 29.391 13.578 1.00 71.04 H new ATOM 0 HB3 LEU A 39 48.006 30.329 12.148 1.00 71.04 H new ATOM 0 HG LEU A 39 49.610 28.315 11.593 1.00 14.41 H new ATOM 0 HD11 LEU A 39 48.706 26.164 12.384 1.00 41.51 H new ATOM 0 HD12 LEU A 39 49.319 27.157 13.728 1.00 41.51 H new ATOM 0 HD13 LEU A 39 47.567 27.035 13.439 1.00 41.51 H new ATOM 0 HD21 LEU A 39 47.762 27.234 10.371 1.00 62.45 H new ATOM 0 HD22 LEU A 39 46.588 28.147 11.348 1.00 62.45 H new ATOM 0 HD23 LEU A 39 47.688 29.008 10.245 1.00 62.45 H new ATOM 618 N LEU A 40 50.229 32.349 12.716 1.00 15.35 N ATOM 619 CA LEU A 40 50.917 33.312 11.864 1.00 51.14 C ATOM 620 C LEU A 40 52.374 33.469 12.285 1.00 24.52 C ATOM 621 O LEU A 40 53.272 33.512 11.444 1.00 32.12 O ATOM 622 CB LEU A 40 50.210 34.668 11.918 1.00 62.34 C ATOM 623 CG LEU A 40 50.908 35.818 11.190 1.00 32.34 C ATOM 624 CD1 LEU A 40 49.902 36.632 10.391 1.00 3.14 C ATOM 625 CD2 LEU A 40 51.648 36.704 12.181 1.00 11.43 C ATOM 0 H LEU A 40 49.615 32.768 13.414 1.00 15.35 H new ATOM 0 HA LEU A 40 50.892 32.936 10.841 1.00 51.14 H new ATOM 0 HB2 LEU A 40 49.211 34.551 11.498 1.00 62.34 H new ATOM 0 HB3 LEU A 40 50.085 34.949 12.964 1.00 62.34 H new ATOM 0 HG LEU A 40 51.636 35.397 10.496 1.00 32.34 H new ATOM 0 HD11 LEU A 40 50.416 37.446 9.880 1.00 3.14 H new ATOM 0 HD12 LEU A 40 49.417 35.990 9.655 1.00 3.14 H new ATOM 0 HD13 LEU A 40 49.151 37.044 11.064 1.00 3.14 H new ATOM 0 HD21 LEU A 40 52.139 37.517 11.646 1.00 11.43 H new ATOM 0 HD22 LEU A 40 50.940 37.117 12.899 1.00 11.43 H new ATOM 0 HD23 LEU A 40 52.396 36.113 12.709 1.00 11.43 H new ATOM 637 N GLN A 41 52.601 33.550 13.592 1.00 5.52 N ATOM 638 CA GLN A 41 53.951 33.700 14.125 1.00 54.33 C ATOM 639 C GLN A 41 54.732 32.396 14.003 1.00 51.21 C ATOM 640 O GLN A 41 55.962 32.399 13.965 1.00 11.54 O ATOM 641 CB GLN A 41 53.898 34.142 15.588 1.00 12.22 C ATOM 642 CG GLN A 41 54.048 35.643 15.776 1.00 0.14 C ATOM 643 CD GLN A 41 55.498 36.081 15.844 1.00 30.52 C ATOM 644 OE1 GLN A 41 56.357 35.533 15.152 1.00 33.44 O ATOM 645 NE2 GLN A 41 55.779 37.073 16.681 1.00 73.04 N ATOM 0 H GLN A 41 51.869 33.514 14.301 1.00 5.52 H new ATOM 0 HA GLN A 41 54.463 34.465 13.540 1.00 54.33 H new ATOM 0 HB2 GLN A 41 52.950 33.823 16.021 1.00 12.22 H new ATOM 0 HB3 GLN A 41 54.688 33.634 16.141 1.00 12.22 H new ATOM 0 HG2 GLN A 41 53.555 36.159 14.953 1.00 0.14 H new ATOM 0 HG3 GLN A 41 53.538 35.943 16.692 1.00 0.14 H new ATOM 0 HE21 GLN A 41 55.036 37.498 17.235 1.00 73.04 H new ATOM 0 HE22 GLN A 41 56.738 37.410 16.769 1.00 73.04 H new ATOM 654 N ALA A 42 54.009 31.283 13.942 1.00 61.41 N ATOM 655 CA ALA A 42 54.635 29.971 13.823 1.00 54.53 C ATOM 656 C ALA A 42 54.863 29.603 12.361 1.00 72.04 C ATOM 657 O ALA A 42 55.783 28.853 12.036 1.00 32.12 O ATOM 658 CB ALA A 42 53.781 28.915 14.508 1.00 13.01 C ATOM 0 H ALA A 42 52.990 31.263 13.973 1.00 61.41 H new ATOM 0 HA ALA A 42 55.606 30.013 14.316 1.00 54.53 H new ATOM 0 HB1 ALA A 42 54.260 27.941 14.411 1.00 13.01 H new ATOM 0 HB2 ALA A 42 53.673 29.163 15.564 1.00 13.01 H new ATOM 0 HB3 ALA A 42 52.797 28.883 14.040 1.00 13.01 H new ATOM 664 N ALA A 43 54.019 30.135 11.482 1.00 31.15 N ATOM 665 CA ALA A 43 54.130 29.863 10.055 1.00 70.32 C ATOM 666 C ALA A 43 55.159 30.777 9.400 1.00 44.30 C ATOM 667 O ALA A 43 55.708 30.456 8.346 1.00 62.50 O ATOM 668 CB ALA A 43 52.775 30.021 9.380 1.00 3.34 C ATOM 0 H ALA A 43 53.251 30.757 11.734 1.00 31.15 H new ATOM 0 HA ALA A 43 54.467 28.834 9.932 1.00 70.32 H new ATOM 0 HB1 ALA A 43 52.873 29.815 8.314 1.00 3.34 H new ATOM 0 HB2 ALA A 43 52.065 29.321 9.821 1.00 3.34 H new ATOM 0 HB3 ALA A 43 52.415 31.040 9.521 1.00 3.34 H new ATOM 674 N ARG A 44 55.416 31.919 10.031 1.00 62.34 N ATOM 675 CA ARG A 44 56.379 32.881 9.508 1.00 74.24 C ATOM 676 C ARG A 44 57.795 32.314 9.555 1.00 15.00 C ATOM 677 O ARG A 44 58.582 32.584 8.649 1.00 33.51 O ATOM 678 CB ARG A 44 56.313 34.185 10.305 1.00 72.13 C ATOM 679 CG ARG A 44 56.460 35.431 9.447 1.00 53.00 C ATOM 680 CD ARG A 44 56.397 36.697 10.288 1.00 63.42 C ATOM 681 NE ARG A 44 56.044 37.867 9.489 1.00 11.34 N ATOM 682 CZ ARG A 44 56.116 39.114 9.942 1.00 51.23 C ATOM 683 NH1 ARG A 44 56.527 39.351 11.180 1.00 52.22 N ATOM 684 NH2 ARG A 44 55.777 40.127 9.155 1.00 40.34 N ATOM 0 H ARG A 44 54.971 32.200 10.905 1.00 62.34 H new ATOM 0 HA ARG A 44 56.123 33.085 8.468 1.00 74.24 H new ATOM 0 HB2 ARG A 44 55.362 34.229 10.835 1.00 72.13 H new ATOM 0 HB3 ARG A 44 57.099 34.179 11.060 1.00 72.13 H new ATOM 0 HG2 ARG A 44 57.409 35.395 8.911 1.00 53.00 H new ATOM 0 HG3 ARG A 44 55.670 35.452 8.696 1.00 53.00 H new ATOM 0 HD2 ARG A 44 55.664 36.567 11.084 1.00 63.42 H new ATOM 0 HD3 ARG A 44 57.362 36.863 10.767 1.00 63.42 H new ATOM 0 HE ARG A 44 55.725 37.719 8.532 1.00 11.34 H new ATOM 0 HH11 ARG A 44 56.789 38.575 11.788 1.00 52.22 H new ATOM 0 HH12 ARG A 44 56.581 40.309 11.525 1.00 52.22 H new ATOM 0 HH21 ARG A 44 55.461 39.949 8.202 1.00 40.34 H new ATOM 0 HH22 ARG A 44 55.832 41.084 9.503 1.00 40.34 H new