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 Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.158 K(o=-0.16,f=-0.86) 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= -0.0666 K(o=-0.067,f=-2.2!) USER MOD Single : A 35 HIS : no HE2:sc= 0.773 K(o=0.77,f=-3.1!) USER MOD Single : A 38 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.608) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 16.105 16.168 10.908 1.00 42.51 N ATOM 196 CA PHE A 14 16.724 16.477 12.192 1.00 60.31 C ATOM 197 C PHE A 14 18.245 16.503 12.070 1.00 32.23 C ATOM 198 O PHE A 14 18.911 17.359 12.654 1.00 23.51 O ATOM 199 CB PHE A 14 16.303 15.449 13.245 1.00 52.43 C ATOM 200 CG PHE A 14 16.598 15.879 14.653 1.00 14.34 C ATOM 201 CD1 PHE A 14 16.208 17.130 15.106 1.00 63.22 C ATOM 202 CD2 PHE A 14 17.263 15.033 15.525 1.00 23.12 C ATOM 203 CE1 PHE A 14 16.479 17.528 16.401 1.00 1.12 C ATOM 204 CE2 PHE A 14 17.536 15.426 16.822 1.00 24.40 C ATOM 205 CZ PHE A 14 17.143 16.675 17.261 1.00 72.52 C ATOM 0 HA PHE A 14 16.385 17.465 12.503 1.00 60.31 H new ATOM 0 HB2 PHE A 14 15.234 15.258 13.148 1.00 52.43 H new ATOM 0 HB3 PHE A 14 16.814 14.507 13.046 1.00 52.43 H new ATOM 0 HD1 PHE A 14 15.687 17.801 14.439 1.00 63.22 H new ATOM 0 HD2 PHE A 14 17.572 14.055 15.188 1.00 23.12 H new ATOM 0 HE1 PHE A 14 16.172 18.506 16.741 1.00 1.12 H new ATOM 0 HE2 PHE A 14 18.056 14.757 17.491 1.00 24.40 H new ATOM 0 HZ PHE A 14 17.354 16.984 18.274 1.00 72.52 H new ATOM 215 N LEU A 15 18.788 15.559 11.309 1.00 54.21 N ATOM 216 CA LEU A 15 20.230 15.472 11.110 1.00 2.30 C ATOM 217 C LEU A 15 20.767 16.741 10.455 1.00 0.13 C ATOM 218 O LEU A 15 21.877 17.182 10.750 1.00 63.33 O ATOM 219 CB LEU A 15 20.574 14.256 10.249 1.00 73.32 C ATOM 220 CG LEU A 15 21.305 13.116 10.959 1.00 71.33 C ATOM 221 CD1 LEU A 15 22.697 13.557 11.383 1.00 0.01 C ATOM 222 CD2 LEU A 15 20.505 12.637 12.161 1.00 24.55 C ATOM 0 H LEU A 15 18.251 14.843 10.820 1.00 54.21 H new ATOM 0 HA LEU A 15 20.700 15.362 12.087 1.00 2.30 H new ATOM 0 HB2 LEU A 15 19.650 13.861 9.827 1.00 73.32 H new ATOM 0 HB3 LEU A 15 21.189 14.590 9.413 1.00 73.32 H new ATOM 0 HG LEU A 15 21.407 12.285 10.262 1.00 71.33 H new ATOM 0 HD11 LEU A 15 23.202 12.733 11.887 1.00 0.01 H new ATOM 0 HD12 LEU A 15 23.270 13.850 10.503 1.00 0.01 H new ATOM 0 HD13 LEU A 15 22.619 14.405 12.064 1.00 0.01 H new ATOM 0 HD21 LEU A 15 21.040 11.826 12.654 1.00 24.55 H new ATOM 0 HD22 LEU A 15 20.371 13.462 12.861 1.00 24.55 H new ATOM 0 HD23 LEU A 15 19.530 12.280 11.830 1.00 24.55 H new ATOM 234 N GLY A 16 19.969 17.325 9.566 1.00 3.54 N ATOM 235 CA GLY A 16 20.381 18.539 8.886 1.00 53.25 C ATOM 236 C GLY A 16 20.537 19.711 9.834 1.00 54.53 C ATOM 237 O GLY A 16 21.470 20.503 9.704 1.00 1.44 O ATOM 0 H GLY A 16 19.046 16.979 9.305 1.00 3.54 H new ATOM 0 HA2 GLY A 16 21.327 18.362 8.374 1.00 53.25 H new ATOM 0 HA3 GLY A 16 19.646 18.790 8.121 1.00 53.25 H new ATOM 241 N SER A 17 19.619 19.824 10.789 1.00 41.11 N ATOM 242 CA SER A 17 19.656 20.912 11.760 1.00 73.25 C ATOM 243 C SER A 17 20.715 20.653 12.826 1.00 23.52 C ATOM 244 O SER A 17 21.307 21.585 13.368 1.00 33.04 O ATOM 245 CB SER A 17 18.285 21.083 12.417 1.00 0.11 C ATOM 246 OG SER A 17 17.405 21.812 11.579 1.00 72.41 O ATOM 0 H SER A 17 18.841 19.176 10.911 1.00 41.11 H new ATOM 0 HA SER A 17 19.915 21.830 11.232 1.00 73.25 H new ATOM 0 HB2 SER A 17 17.858 20.104 12.634 1.00 0.11 H new ATOM 0 HB3 SER A 17 18.397 21.600 13.370 1.00 0.11 H new ATOM 0 HG SER A 17 16.535 21.906 12.021 1.00 72.41 H new ATOM 252 N ASN A 18 20.949 19.378 13.122 1.00 71.13 N ATOM 253 CA ASN A 18 21.936 18.994 14.124 1.00 45.31 C ATOM 254 C ASN A 18 23.352 19.115 13.567 1.00 12.32 C ATOM 255 O ASN A 18 24.264 19.573 14.255 1.00 23.34 O ATOM 256 CB ASN A 18 21.683 17.562 14.597 1.00 24.52 C ATOM 257 CG ASN A 18 21.469 17.477 16.096 1.00 3.12 C ATOM 258 OD1 ASN A 18 22.026 18.267 16.859 1.00 31.43 O ATOM 259 ND2 ASN A 18 20.659 16.516 16.525 1.00 42.03 N ATOM 0 H ASN A 18 20.468 18.594 12.682 1.00 71.13 H new ATOM 0 HA ASN A 18 21.839 19.672 14.972 1.00 45.31 H new ATOM 0 HB2 ASN A 18 20.808 17.162 14.085 1.00 24.52 H new ATOM 0 HB3 ASN A 18 22.530 16.935 14.318 1.00 24.52 H new ATOM 0 HD21 ASN A 18 20.477 16.410 17.523 1.00 42.03 H new ATOM 0 HD22 ASN A 18 20.219 15.884 15.856 1.00 42.03 H new ATOM 266 N VAL A 19 23.527 18.703 12.316 1.00 71.42 N ATOM 267 CA VAL A 19 24.830 18.766 11.665 1.00 2.11 C ATOM 268 C VAL A 19 25.267 20.211 11.449 1.00 75.33 C ATOM 269 O VAL A 19 26.457 20.499 11.332 1.00 41.04 O ATOM 270 CB VAL A 19 24.816 18.037 10.309 1.00 63.34 C ATOM 271 CG1 VAL A 19 24.309 18.960 9.211 1.00 31.31 C ATOM 272 CG2 VAL A 19 26.203 17.509 9.974 1.00 62.12 C ATOM 0 H VAL A 19 22.782 18.322 11.732 1.00 71.42 H new ATOM 0 HA VAL A 19 25.539 18.270 12.328 1.00 2.11 H new ATOM 0 HB VAL A 19 24.136 17.188 10.380 1.00 63.34 H new ATOM 0 HG11 VAL A 19 24.306 18.427 8.260 1.00 31.31 H new ATOM 0 HG12 VAL A 19 23.296 19.285 9.448 1.00 31.31 H new ATOM 0 HG13 VAL A 19 24.961 19.830 9.137 1.00 31.31 H new ATOM 0 HG21 VAL A 19 26.175 16.997 9.012 1.00 62.12 H new ATOM 0 HG22 VAL A 19 26.906 18.340 9.922 1.00 62.12 H new ATOM 0 HG23 VAL A 19 26.523 16.811 10.748 1.00 62.12 H new ATOM 282 N MET A 20 24.294 21.115 11.397 1.00 43.30 N ATOM 283 CA MET A 20 24.579 22.531 11.196 1.00 15.53 C ATOM 284 C MET A 20 24.834 23.229 12.529 1.00 62.24 C ATOM 285 O MET A 20 25.660 24.137 12.615 1.00 51.01 O ATOM 286 CB MET A 20 23.416 23.209 10.468 1.00 61.42 C ATOM 287 CG MET A 20 23.463 24.727 10.527 1.00 24.23 C ATOM 288 SD MET A 20 23.114 25.496 8.934 1.00 21.41 S ATOM 289 CE MET A 20 22.510 27.099 9.457 1.00 73.50 C ATOM 0 H MET A 20 23.303 20.893 11.491 1.00 43.30 H new ATOM 0 HA MET A 20 25.478 22.612 10.585 1.00 15.53 H new ATOM 0 HB2 MET A 20 23.419 22.894 9.424 1.00 61.42 H new ATOM 0 HB3 MET A 20 22.477 22.866 10.902 1.00 61.42 H new ATOM 0 HG2 MET A 20 22.740 25.081 11.263 1.00 24.23 H new ATOM 0 HG3 MET A 20 24.448 25.043 10.870 1.00 24.23 H new ATOM 0 HE1 MET A 20 22.251 27.694 8.581 1.00 73.50 H new ATOM 0 HE2 MET A 20 21.626 26.969 10.081 1.00 73.50 H new ATOM 0 HE3 MET A 20 23.285 27.611 10.028 1.00 73.50 H new ATOM 299 N GLU A 21 24.120 22.798 13.564 1.00 64.41 N ATOM 300 CA GLU A 21 24.271 23.383 14.891 1.00 34.41 C ATOM 301 C GLU A 21 25.600 22.973 15.519 1.00 33.20 C ATOM 302 O GLU A 21 26.167 23.706 16.329 1.00 72.43 O ATOM 303 CB GLU A 21 23.113 22.954 15.796 1.00 41.34 C ATOM 304 CG GLU A 21 23.308 23.333 17.254 1.00 10.11 C ATOM 305 CD GLU A 21 22.073 23.969 17.862 1.00 52.24 C ATOM 306 OE1 GLU A 21 21.226 23.225 18.399 1.00 24.32 O ATOM 307 OE2 GLU A 21 21.952 25.210 17.799 1.00 3.54 O ATOM 0 H GLU A 21 23.432 22.047 13.509 1.00 64.41 H new ATOM 0 HA GLU A 21 24.258 24.468 14.785 1.00 34.41 H new ATOM 0 HB2 GLU A 21 22.191 23.407 15.432 1.00 41.34 H new ATOM 0 HB3 GLU A 21 22.987 21.874 15.724 1.00 41.34 H new ATOM 0 HG2 GLU A 21 23.572 22.443 17.825 1.00 10.11 H new ATOM 0 HG3 GLU A 21 24.146 24.025 17.337 1.00 10.11 H new ATOM 314 N GLU A 22 26.089 21.797 15.139 1.00 23.32 N ATOM 315 CA GLU A 22 27.351 21.289 15.666 1.00 34.12 C ATOM 316 C GLU A 22 28.536 21.895 14.920 1.00 15.51 C ATOM 317 O GLU A 22 29.607 22.092 15.493 1.00 61.24 O ATOM 318 CB GLU A 22 27.395 19.763 15.562 1.00 41.01 C ATOM 319 CG GLU A 22 27.333 19.249 14.134 1.00 63.45 C ATOM 320 CD GLU A 22 28.702 19.157 13.487 1.00 53.34 C ATOM 321 OE1 GLU A 22 29.673 18.828 14.199 1.00 22.20 O ATOM 322 OE2 GLU A 22 28.801 19.415 12.269 1.00 4.50 O ATOM 0 H GLU A 22 25.632 21.179 14.469 1.00 23.32 H new ATOM 0 HA GLU A 22 27.419 21.577 16.715 1.00 34.12 H new ATOM 0 HB2 GLU A 22 28.311 19.402 16.030 1.00 41.01 H new ATOM 0 HB3 GLU A 22 26.562 19.344 16.126 1.00 41.01 H new ATOM 0 HG2 GLU A 22 26.865 18.265 14.126 1.00 63.45 H new ATOM 0 HG3 GLU A 22 26.699 19.909 13.542 1.00 63.45 H new ATOM 329 N GLN A 23 28.334 22.189 13.640 1.00 74.24 N ATOM 330 CA GLN A 23 29.385 22.772 12.815 1.00 64.52 C ATOM 331 C GLN A 23 29.390 24.292 12.933 1.00 41.12 C ATOM 332 O GLN A 23 30.391 24.944 12.636 1.00 3.32 O ATOM 333 CB GLN A 23 29.202 22.362 11.352 1.00 14.15 C ATOM 334 CG GLN A 23 30.486 21.896 10.685 1.00 14.12 C ATOM 335 CD GLN A 23 30.614 22.390 9.258 1.00 41.41 C ATOM 336 OE1 GLN A 23 31.511 23.171 8.937 1.00 11.15 O ATOM 337 NE2 GLN A 23 29.716 21.937 8.391 1.00 41.30 N ATOM 0 H GLN A 23 27.452 22.033 13.152 1.00 74.24 H new ATOM 0 HA GLN A 23 30.343 22.395 13.173 1.00 64.52 H new ATOM 0 HB2 GLN A 23 28.463 21.562 11.297 1.00 14.15 H new ATOM 0 HB3 GLN A 23 28.799 23.207 10.794 1.00 14.15 H new ATOM 0 HG2 GLN A 23 31.340 22.246 11.265 1.00 14.12 H new ATOM 0 HG3 GLN A 23 30.521 20.807 10.693 1.00 14.12 H new ATOM 0 HE21 GLN A 23 28.990 21.291 8.700 1.00 41.30 H new ATOM 0 HE22 GLN A 23 29.753 22.235 7.416 1.00 41.30 H new ATOM 346 N ASP A 24 28.266 24.850 13.367 1.00 54.21 N ATOM 347 CA ASP A 24 28.140 26.295 13.525 1.00 61.53 C ATOM 348 C ASP A 24 28.786 26.757 14.827 1.00 31.11 C ATOM 349 O ASP A 24 29.287 27.878 14.920 1.00 3.21 O ATOM 350 CB ASP A 24 26.667 26.706 13.497 1.00 3.10 C ATOM 351 CG ASP A 24 26.484 28.208 13.592 1.00 60.04 C ATOM 352 OD1 ASP A 24 26.923 28.919 12.664 1.00 41.35 O ATOM 353 OD2 ASP A 24 25.901 28.672 14.593 1.00 13.12 O ATOM 0 H ASP A 24 27.428 24.324 13.616 1.00 54.21 H new ATOM 0 HA ASP A 24 28.658 26.774 12.694 1.00 61.53 H new ATOM 0 HB2 ASP A 24 26.209 26.345 12.576 1.00 3.10 H new ATOM 0 HB3 ASP A 24 26.143 26.226 14.323 1.00 3.10 H new ATOM 358 N LEU A 25 28.769 25.887 15.831 1.00 44.10 N ATOM 359 CA LEU A 25 29.353 26.206 17.130 1.00 54.14 C ATOM 360 C LEU A 25 30.865 26.013 17.109 1.00 25.24 C ATOM 361 O LEU A 25 31.591 26.631 17.889 1.00 73.02 O ATOM 362 CB LEU A 25 28.730 25.332 18.219 1.00 33.32 C ATOM 363 CG LEU A 25 29.276 23.908 18.331 1.00 71.10 C ATOM 364 CD1 LEU A 25 30.448 23.860 19.299 1.00 42.34 C ATOM 365 CD2 LEU A 25 28.179 22.949 18.771 1.00 3.03 C ATOM 0 H LEU A 25 28.357 24.956 15.771 1.00 44.10 H new ATOM 0 HA LEU A 25 29.143 27.253 17.349 1.00 54.14 H new ATOM 0 HB2 LEU A 25 28.868 25.829 19.179 1.00 33.32 H new ATOM 0 HB3 LEU A 25 27.656 25.275 18.041 1.00 33.32 H new ATOM 0 HG LEU A 25 29.630 23.597 17.348 1.00 71.10 H new ATOM 0 HD11 LEU A 25 30.823 22.839 19.366 1.00 42.34 H new ATOM 0 HD12 LEU A 25 31.242 24.516 18.942 1.00 42.34 H new ATOM 0 HD13 LEU A 25 30.120 24.191 20.284 1.00 42.34 H new ATOM 0 HD21 LEU A 25 28.586 21.940 18.845 1.00 3.03 H new ATOM 0 HD22 LEU A 25 27.794 23.258 19.743 1.00 3.03 H new ATOM 0 HD23 LEU A 25 27.370 22.961 18.040 1.00 3.03 H new ATOM 377 N ARG A 26 31.335 25.153 16.212 1.00 70.53 N ATOM 378 CA ARG A 26 32.762 24.879 16.089 1.00 33.42 C ATOM 379 C ARG A 26 33.400 25.780 15.036 1.00 72.30 C ATOM 380 O ARG A 26 34.555 26.185 15.169 1.00 54.13 O ATOM 381 CB ARG A 26 32.991 23.410 15.726 1.00 5.35 C ATOM 382 CG ARG A 26 32.570 23.060 14.309 1.00 41.02 C ATOM 383 CD ARG A 26 33.725 23.210 13.331 1.00 23.42 C ATOM 384 NE ARG A 26 33.768 22.117 12.363 1.00 50.10 N ATOM 385 CZ ARG A 26 34.830 21.838 11.616 1.00 5.11 C ATOM 386 NH1 ARG A 26 35.932 22.567 11.726 1.00 3.32 N ATOM 387 NH2 ARG A 26 34.792 20.827 10.757 1.00 3.33 N ATOM 0 H ARG A 26 30.748 24.633 15.559 1.00 70.53 H new ATOM 0 HA ARG A 26 33.231 25.086 17.051 1.00 33.42 H new ATOM 0 HB2 ARG A 26 34.048 23.174 15.851 1.00 5.35 H new ATOM 0 HB3 ARG A 26 32.440 22.782 16.425 1.00 5.35 H new ATOM 0 HG2 ARG A 26 32.199 22.035 14.281 1.00 41.02 H new ATOM 0 HG3 ARG A 26 31.747 23.705 14.003 1.00 41.02 H new ATOM 0 HD2 ARG A 26 33.632 24.159 12.803 1.00 23.42 H new ATOM 0 HD3 ARG A 26 34.665 23.243 13.882 1.00 23.42 H new ATOM 0 HE ARG A 26 32.937 21.536 12.255 1.00 50.10 H new ATOM 0 HH11 ARG A 26 35.966 23.344 12.386 1.00 3.32 H new ATOM 0 HH12 ARG A 26 36.746 22.350 11.151 1.00 3.32 H new ATOM 0 HH21 ARG A 26 33.946 20.263 10.670 1.00 3.33 H new ATOM 0 HH22 ARG A 26 35.608 20.614 10.184 1.00 3.33 H new ATOM 401 N ASP A 27 32.640 26.088 13.991 1.00 45.45 N ATOM 402 CA ASP A 27 33.131 26.942 12.915 1.00 61.24 C ATOM 403 C ASP A 27 33.695 28.246 13.470 1.00 61.13 C ATOM 404 O ASP A 27 34.723 28.737 13.003 1.00 50.55 O ATOM 405 CB ASP A 27 32.009 27.240 11.919 1.00 32.22 C ATOM 406 CG ASP A 27 32.283 28.480 11.092 1.00 50.22 C ATOM 407 OD1 ASP A 27 33.451 28.685 10.700 1.00 55.13 O ATOM 408 OD2 ASP A 27 31.330 29.247 10.837 1.00 21.42 O ATOM 0 H ASP A 27 31.682 25.760 13.866 1.00 45.45 H new ATOM 0 HA ASP A 27 33.932 26.411 12.400 1.00 61.24 H new ATOM 0 HB2 ASP A 27 31.880 26.385 11.255 1.00 32.22 H new ATOM 0 HB3 ASP A 27 31.071 27.368 12.460 1.00 32.22 H new ATOM 413 N ILE A 28 33.016 28.801 14.467 1.00 14.23 N ATOM 414 CA ILE A 28 33.449 30.048 15.085 1.00 3.04 C ATOM 415 C ILE A 28 34.873 29.931 15.618 1.00 3.32 C ATOM 416 O ILE A 28 35.587 30.927 15.736 1.00 70.54 O ATOM 417 CB ILE A 28 32.514 30.460 16.238 1.00 42.23 C ATOM 418 CG1 ILE A 28 31.067 30.537 15.747 1.00 61.52 C ATOM 419 CG2 ILE A 28 32.952 31.794 16.823 1.00 13.44 C ATOM 420 CD1 ILE A 28 30.079 30.902 16.832 1.00 22.14 C ATOM 0 H ILE A 28 32.163 28.407 14.865 1.00 14.23 H new ATOM 0 HA ILE A 28 33.415 30.813 14.309 1.00 3.04 H new ATOM 0 HB ILE A 28 32.572 29.705 17.022 1.00 42.23 H new ATOM 0 HG12 ILE A 28 31.003 31.273 14.946 1.00 61.52 H new ATOM 0 HG13 ILE A 28 30.785 29.575 15.319 1.00 61.52 H new ATOM 0 HG21 ILE A 28 32.282 32.072 17.637 1.00 13.44 H new ATOM 0 HG22 ILE A 28 33.969 31.708 17.204 1.00 13.44 H new ATOM 0 HG23 ILE A 28 32.919 32.560 16.048 1.00 13.44 H new ATOM 0 HD11 ILE A 28 29.074 30.938 16.412 1.00 22.14 H new ATOM 0 HD12 ILE A 28 30.115 30.153 17.623 1.00 22.14 H new ATOM 0 HD13 ILE A 28 30.335 31.878 17.244 1.00 22.14 H new ATOM 432 N GLY A 29 35.281 28.707 15.938 1.00 23.11 N ATOM 433 CA GLY A 29 36.619 28.482 16.453 1.00 23.30 C ATOM 434 C GLY A 29 37.629 28.225 15.352 1.00 52.22 C ATOM 435 O GLY A 29 38.827 28.116 15.613 1.00 43.45 O ATOM 0 H GLY A 29 34.709 27.867 15.850 1.00 23.11 H new ATOM 0 HA2 GLY A 29 36.932 29.350 17.034 1.00 23.30 H new ATOM 0 HA3 GLY A 29 36.604 27.631 17.134 1.00 23.30 H new ATOM 439 N ILE A 30 37.144 28.127 14.118 1.00 23.45 N ATOM 440 CA ILE A 30 38.013 27.880 12.974 1.00 2.53 C ATOM 441 C ILE A 30 38.319 29.175 12.228 1.00 61.41 C ATOM 442 O ILE A 30 39.409 29.345 11.681 1.00 12.34 O ATOM 443 CB ILE A 30 37.383 26.873 11.995 1.00 73.10 C ATOM 444 CG1 ILE A 30 36.429 25.935 12.738 1.00 60.02 C ATOM 445 CG2 ILE A 30 38.466 26.079 11.281 1.00 24.23 C ATOM 446 CD1 ILE A 30 37.107 25.108 13.808 1.00 73.55 C ATOM 0 H ILE A 30 36.155 28.215 13.885 1.00 23.45 H new ATOM 0 HA ILE A 30 38.940 27.461 13.366 1.00 2.53 H new ATOM 0 HB ILE A 30 36.812 27.424 11.248 1.00 73.10 H new ATOM 0 HG12 ILE A 30 35.635 26.525 13.195 1.00 60.02 H new ATOM 0 HG13 ILE A 30 35.956 25.267 12.019 1.00 60.02 H new ATOM 0 HG21 ILE A 30 38.004 25.371 10.592 1.00 24.23 H new ATOM 0 HG22 ILE A 30 39.109 26.760 10.724 1.00 24.23 H new ATOM 0 HG23 ILE A 30 39.062 25.535 12.014 1.00 24.23 H new ATOM 0 HD11 ILE A 30 36.371 24.467 14.293 1.00 73.55 H new ATOM 0 HD12 ILE A 30 37.883 24.491 13.354 1.00 73.55 H new ATOM 0 HD13 ILE A 30 37.556 25.769 14.549 1.00 73.55 H new ATOM 458 N SER A 31 37.350 30.085 12.211 1.00 64.53 N ATOM 459 CA SER A 31 37.515 31.363 11.530 1.00 50.52 C ATOM 460 C SER A 31 37.830 32.474 12.528 1.00 61.43 C ATOM 461 O SER A 31 37.969 33.638 12.154 1.00 53.40 O ATOM 462 CB SER A 31 36.250 31.713 10.743 1.00 1.03 C ATOM 463 OG SER A 31 36.503 31.722 9.349 1.00 51.30 O ATOM 0 H SER A 31 36.443 29.961 12.661 1.00 64.53 H new ATOM 0 HA SER A 31 38.352 31.272 10.838 1.00 50.52 H new ATOM 0 HB2 SER A 31 35.466 30.990 10.969 1.00 1.03 H new ATOM 0 HB3 SER A 31 35.882 32.690 11.055 1.00 1.03 H new ATOM 0 HG SER A 31 35.679 31.947 8.868 1.00 51.30 H new ATOM 469 N ASP A 32 37.942 32.104 13.799 1.00 74.43 N ATOM 470 CA ASP A 32 38.241 33.067 14.852 1.00 64.31 C ATOM 471 C ASP A 32 39.450 33.920 14.480 1.00 53.31 C ATOM 472 O ASP A 32 40.333 33.498 13.733 1.00 55.12 O ATOM 473 CB ASP A 32 38.500 32.344 16.175 1.00 73.02 C ATOM 474 CG ASP A 32 37.512 32.742 17.254 1.00 23.33 C ATOM 475 OD1 ASP A 32 36.366 33.097 16.908 1.00 10.44 O ATOM 476 OD2 ASP A 32 37.885 32.696 18.445 1.00 44.30 O ATOM 0 H ASP A 32 37.830 31.144 14.125 1.00 74.43 H new ATOM 0 HA ASP A 32 37.378 33.722 14.968 1.00 64.31 H new ATOM 0 HB2 ASP A 32 38.444 31.267 16.014 1.00 73.02 H new ATOM 0 HB3 ASP A 32 39.512 32.564 16.514 1.00 73.02 H new ATOM 481 N PRO A 33 39.491 35.151 15.012 1.00 45.15 N ATOM 482 CA PRO A 33 40.586 36.090 14.749 1.00 41.11 C ATOM 483 C PRO A 33 41.892 35.656 15.405 1.00 22.02 C ATOM 484 O PRO A 33 42.954 35.705 14.785 1.00 3.14 O ATOM 485 CB PRO A 33 40.087 37.399 15.366 1.00 34.33 C ATOM 486 CG PRO A 33 39.124 36.976 16.422 1.00 54.44 C ATOM 487 CD PRO A 33 38.474 35.721 15.910 1.00 35.53 C ATOM 0 HA PRO A 33 40.813 36.163 13.685 1.00 41.11 H new ATOM 0 HB2 PRO A 33 40.909 37.977 15.788 1.00 34.33 H new ATOM 0 HB3 PRO A 33 39.604 38.030 14.620 1.00 34.33 H new ATOM 0 HG2 PRO A 33 39.636 36.793 17.367 1.00 54.44 H new ATOM 0 HG3 PRO A 33 38.382 37.752 16.607 1.00 54.44 H new ATOM 0 HD2 PRO A 33 38.226 35.037 16.722 1.00 35.53 H new ATOM 0 HD3 PRO A 33 37.546 35.937 15.380 1.00 35.53 H new ATOM 495 N GLN A 34 41.805 35.231 16.662 1.00 43.15 N ATOM 496 CA GLN A 34 42.982 34.789 17.401 1.00 74.41 C ATOM 497 C GLN A 34 43.750 33.728 16.618 1.00 15.52 C ATOM 498 O GLN A 34 44.955 33.559 16.801 1.00 24.35 O ATOM 499 CB GLN A 34 42.573 34.235 18.767 1.00 71.31 C ATOM 500 CG GLN A 34 42.109 35.304 19.743 1.00 24.10 C ATOM 501 CD GLN A 34 42.363 34.924 21.189 1.00 42.15 C ATOM 502 OE1 GLN A 34 42.928 33.868 21.475 1.00 73.10 O ATOM 503 NE2 GLN A 34 41.947 35.786 22.109 1.00 33.42 N ATOM 0 H GLN A 34 40.933 35.184 17.189 1.00 43.15 H new ATOM 0 HA GLN A 34 43.634 35.650 17.546 1.00 74.41 H new ATOM 0 HB2 GLN A 34 41.773 33.508 18.630 1.00 71.31 H new ATOM 0 HB3 GLN A 34 43.418 33.701 19.201 1.00 71.31 H new ATOM 0 HG2 GLN A 34 42.622 36.240 19.522 1.00 24.10 H new ATOM 0 HG3 GLN A 34 41.043 35.483 19.600 1.00 24.10 H new ATOM 0 HE21 GLN A 34 41.483 36.649 21.826 1.00 33.42 H new ATOM 0 HE22 GLN A 34 42.091 35.585 23.099 1.00 33.42 H new ATOM 512 N HIS A 35 43.043 33.017 15.745 1.00 23.03 N ATOM 513 CA HIS A 35 43.659 31.973 14.934 1.00 20.21 C ATOM 514 C HIS A 35 44.878 32.510 14.191 1.00 42.33 C ATOM 515 O HIS A 35 45.806 31.764 13.879 1.00 71.42 O ATOM 516 CB HIS A 35 42.647 31.409 13.937 1.00 73.13 C ATOM 517 CG HIS A 35 42.688 29.916 13.820 1.00 2.32 C ATOM 518 ND1 HIS A 35 41.679 29.178 13.238 1.00 1.51 N ATOM 519 CD2 HIS A 35 43.626 29.023 14.214 1.00 43.44 C ATOM 520 CE1 HIS A 35 41.994 27.896 13.280 1.00 12.22 C ATOM 521 NE2 HIS A 35 43.171 27.775 13.867 1.00 40.11 N ATOM 0 H HIS A 35 42.044 33.145 15.581 1.00 23.03 H new ATOM 0 HA HIS A 35 43.985 31.174 15.601 1.00 20.21 H new ATOM 0 HB2 HIS A 35 41.645 31.714 14.238 1.00 73.13 H new ATOM 0 HB3 HIS A 35 42.833 31.847 12.956 1.00 73.13 H new ATOM 0 HD1 HIS A 35 40.823 29.562 12.838 1.00 1.51 H new ATOM 0 HD2 HIS A 35 44.559 29.250 14.709 1.00 43.44 H new ATOM 0 HE1 HIS A 35 41.392 27.085 12.899 1.00 12.22 H new ATOM 529 N ARG A 36 44.869 33.809 13.910 1.00 55.24 N ATOM 530 CA ARG A 36 45.972 34.446 13.201 1.00 24.21 C ATOM 531 C ARG A 36 47.270 34.323 13.994 1.00 2.02 C ATOM 532 O ARG A 36 48.264 33.791 13.499 1.00 32.20 O ATOM 533 CB ARG A 36 45.658 35.920 12.943 1.00 53.34 C ATOM 534 CG ARG A 36 45.244 36.213 11.509 1.00 22.35 C ATOM 535 CD ARG A 36 46.143 37.261 10.873 1.00 2.32 C ATOM 536 NE ARG A 36 46.396 36.982 9.462 1.00 14.40 N ATOM 537 CZ ARG A 36 47.140 37.757 8.682 1.00 45.34 C ATOM 538 NH1 ARG A 36 47.704 38.853 9.173 1.00 74.44 N ATOM 539 NH2 ARG A 36 47.324 37.437 7.407 1.00 32.21 N ATOM 0 H ARG A 36 44.109 34.441 14.163 1.00 55.24 H new ATOM 0 HA ARG A 36 46.099 33.937 12.246 1.00 24.21 H new ATOM 0 HB2 ARG A 36 44.859 36.236 13.614 1.00 53.34 H new ATOM 0 HB3 ARG A 36 46.536 36.518 13.188 1.00 53.34 H new ATOM 0 HG2 ARG A 36 45.283 35.295 10.923 1.00 22.35 H new ATOM 0 HG3 ARG A 36 44.211 36.559 11.491 1.00 22.35 H new ATOM 0 HD2 ARG A 36 45.680 38.243 10.971 1.00 2.32 H new ATOM 0 HD3 ARG A 36 47.091 37.300 11.410 1.00 2.32 H new ATOM 0 HE ARG A 36 45.978 36.146 9.053 1.00 14.40 H new ATOM 0 HH11 ARG A 36 47.567 39.102 10.152 1.00 74.44 H new ATOM 0 HH12 ARG A 36 48.275 39.446 8.571 1.00 74.44 H new ATOM 0 HH21 ARG A 36 46.894 36.595 7.025 1.00 32.21 H new ATOM 0 HH22 ARG A 36 47.896 38.033 6.809 1.00 32.21 H new ATOM 553 N ARG A 37 47.254 34.819 15.227 1.00 55.41 N ATOM 554 CA ARG A 37 48.429 34.767 16.088 1.00 61.14 C ATOM 555 C ARG A 37 48.807 33.323 16.405 1.00 73.13 C ATOM 556 O ARG A 37 49.932 33.040 16.816 1.00 21.21 O ATOM 557 CB ARG A 37 48.172 35.535 17.385 1.00 31.25 C ATOM 558 CG ARG A 37 47.304 34.779 18.379 1.00 63.04 C ATOM 559 CD ARG A 37 48.094 34.375 19.614 1.00 41.12 C ATOM 560 NE ARG A 37 48.102 35.427 20.627 1.00 52.13 N ATOM 561 CZ ARG A 37 48.770 35.340 21.772 1.00 52.15 C ATOM 562 NH1 ARG A 37 49.481 34.256 22.047 1.00 31.42 N ATOM 563 NH2 ARG A 37 48.728 36.340 22.643 1.00 32.32 N ATOM 0 H ARG A 37 46.439 35.262 15.652 1.00 55.41 H new ATOM 0 HA ARG A 37 49.259 35.233 15.557 1.00 61.14 H new ATOM 0 HB2 ARG A 37 49.128 35.769 17.854 1.00 31.25 H new ATOM 0 HB3 ARG A 37 47.693 36.485 17.146 1.00 31.25 H new ATOM 0 HG2 ARG A 37 46.459 35.402 18.674 1.00 63.04 H new ATOM 0 HG3 ARG A 37 46.893 33.890 17.902 1.00 63.04 H new ATOM 0 HD2 ARG A 37 47.665 33.467 20.038 1.00 41.12 H new ATOM 0 HD3 ARG A 37 49.119 34.140 19.328 1.00 41.12 H new ATOM 0 HE ARG A 37 47.565 36.275 20.445 1.00 52.13 H new ATOM 0 HH11 ARG A 37 49.516 33.486 21.379 1.00 31.42 H new ATOM 0 HH12 ARG A 37 49.993 34.192 22.927 1.00 31.42 H new ATOM 0 HH21 ARG A 37 48.183 37.176 22.434 1.00 32.32 H new ATOM 0 HH22 ARG A 37 49.241 36.273 23.522 1.00 32.32 H new ATOM 577 N LYS A 38 47.858 32.413 16.211 1.00 64.40 N ATOM 578 CA LYS A 38 48.090 30.997 16.475 1.00 40.50 C ATOM 579 C LYS A 38 48.657 30.300 15.243 1.00 73.24 C ATOM 580 O LYS A 38 49.349 29.287 15.353 1.00 4.24 O ATOM 581 CB LYS A 38 46.788 30.318 16.905 1.00 1.03 C ATOM 582 CG LYS A 38 46.307 30.742 18.282 1.00 12.21 C ATOM 583 CD LYS A 38 45.419 29.683 18.913 1.00 22.34 C ATOM 584 CE LYS A 38 43.994 30.184 19.093 1.00 65.00 C ATOM 585 NZ LYS A 38 43.109 29.750 17.977 1.00 41.21 N ATOM 0 H LYS A 38 46.921 32.631 15.872 1.00 64.40 H new ATOM 0 HA LYS A 38 48.818 30.918 17.282 1.00 40.50 H new ATOM 0 HB2 LYS A 38 46.012 30.543 16.173 1.00 1.03 H new ATOM 0 HB3 LYS A 38 46.931 29.238 16.896 1.00 1.03 H new ATOM 0 HG2 LYS A 38 47.166 30.929 18.927 1.00 12.21 H new ATOM 0 HG3 LYS A 38 45.757 31.680 18.203 1.00 12.21 H new ATOM 0 HD2 LYS A 38 45.415 28.790 18.288 1.00 22.34 H new ATOM 0 HD3 LYS A 38 45.829 29.393 19.881 1.00 22.34 H new ATOM 0 HE2 LYS A 38 43.595 29.814 20.038 1.00 65.00 H new ATOM 0 HE3 LYS A 38 43.996 31.272 19.153 1.00 65.00 H new ATOM 0 HZ1 LYS A 38 42.370 30.465 17.821 1.00 41.21 H new ATOM 0 HZ2 LYS A 38 43.672 29.640 17.110 1.00 41.21 H new ATOM 0 HZ3 LYS A 38 42.665 28.841 18.219 1.00 41.21 H new ATOM 599 N LEU A 39 48.360 30.848 14.069 1.00 32.44 N ATOM 600 CA LEU A 39 48.841 30.278 12.815 1.00 3.45 C ATOM 601 C LEU A 39 50.129 30.961 12.366 1.00 1.44 C ATOM 602 O LEU A 39 50.874 30.427 11.544 1.00 72.23 O ATOM 603 CB LEU A 39 47.774 30.413 11.728 1.00 35.44 C ATOM 604 CG LEU A 39 47.636 29.227 10.772 1.00 5.22 C ATOM 605 CD1 LEU A 39 46.427 28.382 11.140 1.00 53.14 C ATOM 606 CD2 LEU A 39 47.534 29.712 9.333 1.00 32.13 C ATOM 0 H LEU A 39 47.789 31.686 13.960 1.00 32.44 H new ATOM 0 HA LEU A 39 49.050 29.221 12.981 1.00 3.45 H new ATOM 0 HB2 LEU A 39 46.811 30.579 12.211 1.00 35.44 H new ATOM 0 HB3 LEU A 39 47.993 31.304 11.140 1.00 35.44 H new ATOM 0 HG LEU A 39 48.527 28.606 10.863 1.00 5.22 H new ATOM 0 HD11 LEU A 39 46.345 27.543 10.449 1.00 53.14 H new ATOM 0 HD12 LEU A 39 46.542 28.005 12.156 1.00 53.14 H new ATOM 0 HD13 LEU A 39 45.525 28.991 11.079 1.00 53.14 H new ATOM 0 HD21 LEU A 39 47.436 28.855 8.666 1.00 32.13 H new ATOM 0 HD22 LEU A 39 46.661 30.356 9.227 1.00 32.13 H new ATOM 0 HD23 LEU A 39 48.432 30.273 9.074 1.00 32.13 H new ATOM 618 N LEU A 40 50.387 32.144 12.913 1.00 13.41 N ATOM 619 CA LEU A 40 51.586 32.900 12.571 1.00 44.52 C ATOM 620 C LEU A 40 52.809 32.336 13.287 1.00 31.31 C ATOM 621 O LEU A 40 53.865 32.154 12.682 1.00 2.42 O ATOM 622 CB LEU A 40 51.405 34.375 12.934 1.00 54.32 C ATOM 623 CG LEU A 40 51.145 35.327 11.766 1.00 51.05 C ATOM 624 CD1 LEU A 40 52.282 35.258 10.758 1.00 72.01 C ATOM 625 CD2 LEU A 40 49.817 35.001 11.097 1.00 0.33 C ATOM 0 H LEU A 40 49.781 32.600 13.595 1.00 13.41 H new ATOM 0 HA LEU A 40 51.745 32.813 11.496 1.00 44.52 H new ATOM 0 HB2 LEU A 40 50.574 34.457 13.635 1.00 54.32 H new ATOM 0 HB3 LEU A 40 52.299 34.712 13.459 1.00 54.32 H new ATOM 0 HG LEU A 40 51.093 36.344 12.156 1.00 51.05 H new ATOM 0 HD11 LEU A 40 52.080 35.942 9.934 1.00 72.01 H new ATOM 0 HD12 LEU A 40 53.216 35.541 11.243 1.00 72.01 H new ATOM 0 HD13 LEU A 40 52.366 34.242 10.373 1.00 72.01 H new ATOM 0 HD21 LEU A 40 49.649 35.689 10.268 1.00 0.33 H new ATOM 0 HD22 LEU A 40 49.840 33.978 10.721 1.00 0.33 H new ATOM 0 HD23 LEU A 40 49.010 35.102 11.822 1.00 0.33 H new ATOM 637 N GLN A 41 52.656 32.058 14.578 1.00 62.01 N ATOM 638 CA GLN A 41 53.748 31.512 15.376 1.00 52.03 C ATOM 639 C GLN A 41 53.983 30.042 15.043 1.00 44.54 C ATOM 640 O GLN A 41 55.071 29.512 15.268 1.00 74.35 O ATOM 641 CB GLN A 41 53.445 31.667 16.867 1.00 52.10 C ATOM 642 CG GLN A 41 54.689 31.788 17.731 1.00 4.33 C ATOM 643 CD GLN A 41 54.487 32.708 18.920 1.00 64.34 C ATOM 644 OE1 GLN A 41 54.912 33.864 18.904 1.00 72.40 O ATOM 645 NE2 GLN A 41 53.836 32.198 19.959 1.00 43.33 N ATOM 0 H GLN A 41 51.787 32.202 15.093 1.00 62.01 H new ATOM 0 HA GLN A 41 54.654 32.069 15.137 1.00 52.03 H new ATOM 0 HB2 GLN A 41 52.824 32.551 17.013 1.00 52.10 H new ATOM 0 HB3 GLN A 41 52.862 30.809 17.202 1.00 52.10 H new ATOM 0 HG2 GLN A 41 54.977 30.799 18.087 1.00 4.33 H new ATOM 0 HG3 GLN A 41 55.514 32.161 17.124 1.00 4.33 H new ATOM 0 HE21 GLN A 41 53.502 31.235 19.929 1.00 43.33 H new ATOM 0 HE22 GLN A 41 53.670 32.769 20.788 1.00 43.33 H new ATOM 654 N ALA A 42 52.957 29.391 14.506 1.00 61.41 N ATOM 655 CA ALA A 42 53.053 27.983 14.141 1.00 62.25 C ATOM 656 C ALA A 42 53.594 27.819 12.724 1.00 22.02 C ATOM 657 O ALA A 42 54.208 26.803 12.398 1.00 52.53 O ATOM 658 CB ALA A 42 51.695 27.310 14.270 1.00 54.12 C ATOM 0 H ALA A 42 52.050 29.816 14.314 1.00 61.41 H new ATOM 0 HA ALA A 42 53.751 27.502 14.827 1.00 62.25 H new ATOM 0 HB1 ALA A 42 51.782 26.259 13.994 1.00 54.12 H new ATOM 0 HB2 ALA A 42 51.347 27.387 15.300 1.00 54.12 H new ATOM 0 HB3 ALA A 42 50.981 27.801 13.608 1.00 54.12 H new ATOM 664 N ALA A 43 53.362 28.825 11.887 1.00 72.40 N ATOM 665 CA ALA A 43 53.827 28.792 10.506 1.00 21.00 C ATOM 666 C ALA A 43 55.246 29.339 10.392 1.00 51.23 C ATOM 667 O ALA A 43 55.967 29.026 9.444 1.00 4.55 O ATOM 668 CB ALA A 43 52.882 29.580 9.612 1.00 53.32 C ATOM 0 H ALA A 43 52.855 29.673 12.141 1.00 72.40 H new ATOM 0 HA ALA A 43 53.838 27.753 10.177 1.00 21.00 H new ATOM 0 HB1 ALA A 43 53.242 29.547 8.584 1.00 53.32 H new ATOM 0 HB2 ALA A 43 51.885 29.143 9.662 1.00 53.32 H new ATOM 0 HB3 ALA A 43 52.841 30.616 9.949 1.00 53.32 H new ATOM 674 N ARG A 44 55.639 30.158 11.362 1.00 64.21 N ATOM 675 CA ARG A 44 56.972 30.750 11.369 1.00 74.05 C ATOM 676 C ARG A 44 58.038 29.686 11.612 1.00 1.33 C ATOM 677 O ARG A 44 59.127 29.785 11.048 1.00 31.05 O ATOM 678 CB ARG A 44 57.065 31.836 12.442 1.00 53.34 C ATOM 679 CG ARG A 44 56.565 33.195 11.978 1.00 63.10 C ATOM 680 CD ARG A 44 57.656 34.250 12.069 1.00 45.14 C ATOM 681 NE ARG A 44 57.736 34.843 13.401 1.00 35.30 N ATOM 682 CZ ARG A 44 56.855 35.721 13.868 1.00 20.22 C ATOM 683 NH1 ARG A 44 55.834 36.106 13.115 1.00 61.30 N ATOM 684 NH2 ARG A 44 56.995 36.215 15.092 1.00 54.44 N ATOM 0 H ARG A 44 55.054 30.427 12.153 1.00 64.21 H new ATOM 0 HA ARG A 44 57.148 31.199 10.392 1.00 74.05 H new ATOM 0 HB2 ARG A 44 56.489 31.524 13.313 1.00 53.34 H new ATOM 0 HB3 ARG A 44 58.102 31.930 12.763 1.00 53.34 H new ATOM 0 HG2 ARG A 44 56.212 33.122 10.949 1.00 63.10 H new ATOM 0 HG3 ARG A 44 55.713 33.498 12.586 1.00 63.10 H new ATOM 0 HD2 ARG A 44 58.616 33.801 11.814 1.00 45.14 H new ATOM 0 HD3 ARG A 44 57.465 35.033 11.335 1.00 45.14 H new ATOM 0 HE ARG A 44 58.510 34.568 14.006 1.00 35.30 H new ATOM 0 HH11 ARG A 44 55.723 35.728 12.174 1.00 61.30 H new ATOM 0 HH12 ARG A 44 55.159 36.780 13.477 1.00 61.30 H new ATOM 0 HH21 ARG A 44 57.779 35.921 15.674 1.00 54.44 H new ATOM 0 HH22 ARG A 44 56.319 36.889 15.450 1.00 54.44 H new