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 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,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=-0.061) USER MOD Single : A 35 HIS : no HD1:sc= -0.814 K(o=-0.81,f=-2.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.257 K(o=-0.26,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.569 17.062 10.451 1.00 10.32 N ATOM 196 CA PHE A 14 16.079 17.475 11.754 1.00 53.24 C ATOM 197 C PHE A 14 17.603 17.419 11.784 1.00 43.54 C ATOM 198 O PHE A 14 18.258 18.307 12.333 1.00 32.41 O ATOM 199 CB PHE A 14 15.503 16.584 12.856 1.00 13.32 C ATOM 200 CG PHE A 14 15.734 17.119 14.241 1.00 62.43 C ATOM 201 CD1 PHE A 14 15.502 18.453 14.530 1.00 13.44 C ATOM 202 CD2 PHE A 14 16.185 16.286 15.252 1.00 11.05 C ATOM 203 CE1 PHE A 14 15.713 18.948 15.803 1.00 4.35 C ATOM 204 CE2 PHE A 14 16.398 16.775 16.527 1.00 11.14 C ATOM 205 CZ PHE A 14 16.163 18.108 16.803 1.00 1.10 C ATOM 0 HA PHE A 14 15.767 18.505 11.929 1.00 53.24 H new ATOM 0 HB2 PHE A 14 14.431 16.467 12.694 1.00 13.32 H new ATOM 0 HB3 PHE A 14 15.948 15.592 12.779 1.00 13.32 H new ATOM 0 HD1 PHE A 14 15.152 19.115 13.751 1.00 13.44 H new ATOM 0 HD2 PHE A 14 16.372 15.243 15.042 1.00 11.05 H new ATOM 0 HE1 PHE A 14 15.526 19.990 16.016 1.00 4.35 H new ATOM 0 HE2 PHE A 14 16.748 16.115 17.307 1.00 11.14 H new ATOM 0 HZ PHE A 14 16.331 18.492 17.798 1.00 1.10 H new ATOM 215 N LEU A 15 18.163 16.371 11.190 1.00 54.02 N ATOM 216 CA LEU A 15 19.610 16.198 11.148 1.00 25.30 C ATOM 217 C LEU A 15 20.294 17.451 10.612 1.00 53.54 C ATOM 218 O LEU A 15 21.368 17.832 11.075 1.00 63.45 O ATOM 219 CB LEU A 15 19.975 14.993 10.279 1.00 72.13 C ATOM 220 CG LEU A 15 20.248 13.686 11.024 1.00 72.23 C ATOM 221 CD1 LEU A 15 20.544 12.563 10.041 1.00 1.42 C ATOM 222 CD2 LEU A 15 21.401 13.860 12.001 1.00 21.21 C ATOM 0 H LEU A 15 17.636 15.628 10.731 1.00 54.02 H new ATOM 0 HA LEU A 15 19.959 16.023 12.166 1.00 25.30 H new ATOM 0 HB2 LEU A 15 19.164 14.822 9.571 1.00 72.13 H new ATOM 0 HB3 LEU A 15 20.860 15.246 9.695 1.00 72.13 H new ATOM 0 HG LEU A 15 19.356 13.419 11.590 1.00 72.23 H new ATOM 0 HD11 LEU A 15 20.736 11.641 10.589 1.00 1.42 H new ATOM 0 HD12 LEU A 15 19.688 12.422 9.381 1.00 1.42 H new ATOM 0 HD13 LEU A 15 21.421 12.821 9.447 1.00 1.42 H new ATOM 0 HD21 LEU A 15 21.581 12.920 12.522 1.00 21.21 H new ATOM 0 HD22 LEU A 15 22.299 14.151 11.456 1.00 21.21 H new ATOM 0 HD23 LEU A 15 21.150 14.634 12.726 1.00 21.21 H new ATOM 234 N GLY A 16 19.661 18.092 9.633 1.00 71.52 N ATOM 235 CA GLY A 16 20.222 19.297 9.051 1.00 55.01 C ATOM 236 C GLY A 16 20.579 20.334 10.097 1.00 31.13 C ATOM 237 O GLY A 16 21.751 20.661 10.282 1.00 42.13 O ATOM 0 H GLY A 16 18.770 17.798 9.233 1.00 71.52 H new ATOM 0 HA2 GLY A 16 21.114 19.040 8.480 1.00 55.01 H new ATOM 0 HA3 GLY A 16 19.506 19.725 8.349 1.00 55.01 H new ATOM 241 N SER A 17 19.566 20.854 10.783 1.00 30.54 N ATOM 242 CA SER A 17 19.779 21.864 11.813 1.00 32.22 C ATOM 243 C SER A 17 20.828 21.401 12.819 1.00 5.52 C ATOM 244 O SER A 17 21.561 22.212 13.385 1.00 62.24 O ATOM 245 CB SER A 17 18.465 22.172 12.535 1.00 62.44 C ATOM 246 OG SER A 17 17.897 23.382 12.065 1.00 72.31 O ATOM 0 H SER A 17 18.590 20.593 10.644 1.00 30.54 H new ATOM 0 HA SER A 17 20.140 22.771 11.328 1.00 32.22 H new ATOM 0 HB2 SER A 17 17.762 21.353 12.383 1.00 62.44 H new ATOM 0 HB3 SER A 17 18.644 22.243 13.608 1.00 62.44 H new ATOM 0 HG SER A 17 17.058 23.556 12.540 1.00 72.31 H new ATOM 252 N ASN A 18 20.894 20.092 13.037 1.00 60.02 N ATOM 253 CA ASN A 18 21.853 19.520 13.975 1.00 41.11 C ATOM 254 C ASN A 18 23.277 19.651 13.444 1.00 64.52 C ATOM 255 O ASN A 18 24.164 20.156 14.132 1.00 24.10 O ATOM 256 CB ASN A 18 21.527 18.048 14.236 1.00 1.32 C ATOM 257 CG ASN A 18 21.483 17.720 15.716 1.00 34.20 C ATOM 258 OD1 ASN A 18 22.511 17.440 16.332 1.00 31.42 O ATOM 259 ND2 ASN A 18 20.287 17.753 16.294 1.00 63.25 N ATOM 0 H ASN A 18 20.295 19.407 12.577 1.00 60.02 H new ATOM 0 HA ASN A 18 21.781 20.072 14.912 1.00 41.11 H new ATOM 0 HB2 ASN A 18 20.565 17.806 13.784 1.00 1.32 H new ATOM 0 HB3 ASN A 18 22.274 17.421 13.750 1.00 1.32 H new ATOM 0 HD21 ASN A 18 20.195 17.541 17.287 1.00 63.25 H new ATOM 0 HD22 ASN A 18 19.461 17.990 15.744 1.00 63.25 H new ATOM 266 N VAL A 19 23.489 19.192 12.214 1.00 22.44 N ATOM 267 CA VAL A 19 24.805 19.258 11.590 1.00 52.25 C ATOM 268 C VAL A 19 25.342 20.685 11.591 1.00 63.20 C ATOM 269 O VAL A 19 26.554 20.902 11.586 1.00 55.40 O ATOM 270 CB VAL A 19 24.765 18.738 10.140 1.00 31.24 C ATOM 271 CG1 VAL A 19 26.169 18.668 9.559 1.00 32.11 C ATOM 272 CG2 VAL A 19 24.086 17.378 10.082 1.00 62.33 C ATOM 0 H VAL A 19 22.766 18.771 11.631 1.00 22.44 H new ATOM 0 HA VAL A 19 25.467 18.623 12.178 1.00 52.25 H new ATOM 0 HB VAL A 19 24.183 19.435 9.537 1.00 31.24 H new ATOM 0 HG11 VAL A 19 26.121 18.299 8.535 1.00 32.11 H new ATOM 0 HG12 VAL A 19 26.616 19.662 9.566 1.00 32.11 H new ATOM 0 HG13 VAL A 19 26.778 17.993 10.160 1.00 32.11 H new ATOM 0 HG21 VAL A 19 24.066 17.025 9.051 1.00 62.33 H new ATOM 0 HG22 VAL A 19 24.639 16.669 10.698 1.00 62.33 H new ATOM 0 HG23 VAL A 19 23.066 17.464 10.456 1.00 62.33 H new ATOM 282 N MET A 20 24.433 21.654 11.598 1.00 31.14 N ATOM 283 CA MET A 20 24.816 23.061 11.602 1.00 21.04 C ATOM 284 C MET A 20 25.133 23.534 13.017 1.00 3.05 C ATOM 285 O MET A 20 26.051 24.327 13.225 1.00 52.34 O ATOM 286 CB MET A 20 23.699 23.918 11.004 1.00 34.33 C ATOM 287 CG MET A 20 24.024 25.402 10.968 1.00 11.12 C ATOM 288 SD MET A 20 22.559 26.429 10.741 1.00 22.20 S ATOM 289 CE MET A 20 22.457 27.232 12.339 1.00 63.41 C ATOM 0 H MET A 20 23.426 21.491 11.601 1.00 31.14 H new ATOM 0 HA MET A 20 25.713 23.169 10.992 1.00 21.04 H new ATOM 0 HB2 MET A 20 23.493 23.575 9.990 1.00 34.33 H new ATOM 0 HB3 MET A 20 22.788 23.768 11.583 1.00 34.33 H new ATOM 0 HG2 MET A 20 24.520 25.684 11.897 1.00 11.12 H new ATOM 0 HG3 MET A 20 24.728 25.596 10.159 1.00 11.12 H new ATOM 0 HE1 MET A 20 21.598 27.902 12.355 1.00 63.41 H new ATOM 0 HE2 MET A 20 22.344 26.478 13.118 1.00 63.41 H new ATOM 0 HE3 MET A 20 23.367 27.805 12.517 1.00 63.41 H new ATOM 299 N GLU A 21 24.368 23.042 13.987 1.00 62.22 N ATOM 300 CA GLU A 21 24.569 23.416 15.382 1.00 54.32 C ATOM 301 C GLU A 21 25.875 22.838 15.918 1.00 32.32 C ATOM 302 O GLU A 21 26.509 23.421 16.796 1.00 2.52 O ATOM 303 CB GLU A 21 23.395 22.933 16.236 1.00 10.03 C ATOM 304 CG GLU A 21 23.627 23.083 17.730 1.00 4.34 C ATOM 305 CD GLU A 21 22.454 23.728 18.441 1.00 13.34 C ATOM 306 OE1 GLU A 21 21.929 24.737 17.924 1.00 31.21 O ATOM 307 OE2 GLU A 21 22.060 23.226 19.514 1.00 21.45 O ATOM 0 H GLU A 21 23.604 22.384 13.832 1.00 62.22 H new ATOM 0 HA GLU A 21 24.625 24.503 15.436 1.00 54.32 H new ATOM 0 HB2 GLU A 21 22.501 23.491 15.958 1.00 10.03 H new ATOM 0 HB3 GLU A 21 23.200 21.885 16.011 1.00 10.03 H new ATOM 0 HG2 GLU A 21 23.815 22.101 18.165 1.00 4.34 H new ATOM 0 HG3 GLU A 21 24.522 23.682 17.896 1.00 4.34 H new ATOM 314 N GLU A 22 26.269 21.686 15.383 1.00 10.25 N ATOM 315 CA GLU A 22 27.498 21.028 15.810 1.00 44.14 C ATOM 316 C GLU A 22 28.717 21.681 15.164 1.00 41.04 C ATOM 317 O GLU A 22 29.780 21.777 15.777 1.00 72.13 O ATOM 318 CB GLU A 22 27.456 19.540 15.456 1.00 53.15 C ATOM 319 CG GLU A 22 27.304 19.273 13.968 1.00 71.44 C ATOM 320 CD GLU A 22 27.344 17.794 13.634 1.00 43.05 C ATOM 321 OE1 GLU A 22 27.187 16.971 14.560 1.00 51.44 O ATOM 322 OE2 GLU A 22 27.533 17.460 12.445 1.00 23.00 O ATOM 0 H GLU A 22 25.756 21.190 14.654 1.00 10.25 H new ATOM 0 HA GLU A 22 27.580 21.135 16.892 1.00 44.14 H new ATOM 0 HB2 GLU A 22 28.371 19.065 15.810 1.00 53.15 H new ATOM 0 HB3 GLU A 22 26.627 19.072 15.987 1.00 53.15 H new ATOM 0 HG2 GLU A 22 26.360 19.695 13.621 1.00 71.44 H new ATOM 0 HG3 GLU A 22 28.100 19.785 13.427 1.00 71.44 H new ATOM 329 N GLN A 23 28.554 22.127 13.922 1.00 13.34 N ATOM 330 CA GLN A 23 29.640 22.770 13.193 1.00 65.31 C ATOM 331 C GLN A 23 29.740 24.248 13.555 1.00 22.21 C ATOM 332 O GLN A 23 30.797 24.863 13.410 1.00 72.34 O ATOM 333 CB GLN A 23 29.433 22.615 11.685 1.00 34.23 C ATOM 334 CG GLN A 23 30.625 22.006 10.966 1.00 24.21 C ATOM 335 CD GLN A 23 30.580 22.230 9.467 1.00 33.44 C ATOM 336 OE1 GLN A 23 31.396 22.966 8.913 1.00 52.30 O ATOM 337 NE2 GLN A 23 29.623 21.593 8.802 1.00 14.14 N ATOM 0 H GLN A 23 27.680 22.055 13.400 1.00 13.34 H new ATOM 0 HA GLN A 23 30.572 22.282 13.477 1.00 65.31 H new ATOM 0 HB2 GLN A 23 28.556 21.992 11.509 1.00 34.23 H new ATOM 0 HB3 GLN A 23 29.220 23.593 11.254 1.00 34.23 H new ATOM 0 HG2 GLN A 23 31.544 22.435 11.366 1.00 24.21 H new ATOM 0 HG3 GLN A 23 30.658 20.936 11.169 1.00 24.21 H new ATOM 0 HE21 GLN A 23 28.968 20.992 9.302 1.00 14.14 H new ATOM 0 HE22 GLN A 23 29.543 21.704 7.791 1.00 14.14 H new ATOM 346 N ASP A 24 28.634 24.812 14.027 1.00 50.12 N ATOM 347 CA ASP A 24 28.597 26.218 14.411 1.00 52.43 C ATOM 348 C ASP A 24 29.227 26.423 15.785 1.00 53.41 C ATOM 349 O ASP A 24 29.731 27.504 16.094 1.00 62.04 O ATOM 350 CB ASP A 24 27.155 26.730 14.415 1.00 5.02 C ATOM 351 CG ASP A 24 27.072 28.222 14.668 1.00 14.43 C ATOM 352 OD1 ASP A 24 27.923 28.963 14.134 1.00 53.25 O ATOM 353 OD2 ASP A 24 26.155 28.650 15.402 1.00 64.41 O ATOM 0 H ASP A 24 27.751 24.317 14.153 1.00 50.12 H new ATOM 0 HA ASP A 24 29.173 26.784 13.679 1.00 52.43 H new ATOM 0 HB2 ASP A 24 26.688 26.500 13.457 1.00 5.02 H new ATOM 0 HB3 ASP A 24 26.587 26.202 15.181 1.00 5.02 H new ATOM 358 N LEU A 25 29.193 25.380 16.607 1.00 41.41 N ATOM 359 CA LEU A 25 29.760 25.446 17.950 1.00 71.35 C ATOM 360 C LEU A 25 31.256 25.149 17.924 1.00 32.32 C ATOM 361 O LEU A 25 32.002 25.596 18.795 1.00 23.31 O ATOM 362 CB LEU A 25 29.048 24.457 18.874 1.00 74.32 C ATOM 363 CG LEU A 25 28.249 25.069 20.025 1.00 42.40 C ATOM 364 CD1 LEU A 25 27.114 25.928 19.490 1.00 51.14 C ATOM 365 CD2 LEU A 25 27.710 23.979 20.940 1.00 42.42 C ATOM 0 H LEU A 25 28.779 24.479 16.368 1.00 41.41 H new ATOM 0 HA LEU A 25 29.616 26.457 18.330 1.00 71.35 H new ATOM 0 HB2 LEU A 25 28.372 23.850 18.272 1.00 74.32 H new ATOM 0 HB3 LEU A 25 29.794 23.782 19.294 1.00 74.32 H new ATOM 0 HG LEU A 25 28.916 25.706 20.606 1.00 42.40 H new ATOM 0 HD11 LEU A 25 26.557 26.355 20.324 1.00 51.14 H new ATOM 0 HD12 LEU A 25 27.523 26.732 18.878 1.00 51.14 H new ATOM 0 HD13 LEU A 25 26.447 25.314 18.884 1.00 51.14 H new ATOM 0 HD21 LEU A 25 27.144 24.434 21.753 1.00 42.42 H new ATOM 0 HD22 LEU A 25 27.059 23.316 20.371 1.00 42.42 H new ATOM 0 HD23 LEU A 25 28.541 23.406 21.352 1.00 42.42 H new ATOM 377 N ARG A 26 31.687 24.394 16.919 1.00 30.41 N ATOM 378 CA ARG A 26 33.094 24.038 16.780 1.00 71.13 C ATOM 379 C ARG A 26 33.825 25.048 15.900 1.00 25.14 C ATOM 380 O ARG A 26 35.033 25.246 16.038 1.00 71.55 O ATOM 381 CB ARG A 26 33.231 22.635 16.185 1.00 32.14 C ATOM 382 CG ARG A 26 32.843 22.554 14.718 1.00 14.41 C ATOM 383 CD ARG A 26 34.068 22.469 13.822 1.00 50.44 C ATOM 384 NE ARG A 26 34.789 21.212 13.998 1.00 24.14 N ATOM 385 CZ ARG A 26 35.631 20.714 13.099 1.00 55.43 C ATOM 386 NH1 ARG A 26 35.855 21.365 11.965 1.00 21.24 N ATOM 387 NH2 ARG A 26 36.249 19.564 13.332 1.00 5.12 N ATOM 0 H ARG A 26 31.082 24.017 16.189 1.00 30.41 H new ATOM 0 HA ARG A 26 33.546 24.050 17.772 1.00 71.13 H new ATOM 0 HB2 ARG A 26 34.262 22.301 16.298 1.00 32.14 H new ATOM 0 HB3 ARG A 26 32.608 21.946 16.755 1.00 32.14 H new ATOM 0 HG2 ARG A 26 32.211 21.681 14.555 1.00 14.41 H new ATOM 0 HG3 ARG A 26 32.253 23.430 14.448 1.00 14.41 H new ATOM 0 HD2 ARG A 26 33.763 22.569 12.780 1.00 50.44 H new ATOM 0 HD3 ARG A 26 34.735 23.303 14.040 1.00 50.44 H new ATOM 0 HE ARG A 26 34.638 20.687 14.859 1.00 24.14 H new ATOM 0 HH11 ARG A 26 35.381 22.249 11.782 1.00 21.24 H new ATOM 0 HH12 ARG A 26 36.502 20.981 11.276 1.00 21.24 H new ATOM 0 HH21 ARG A 26 36.078 19.060 14.202 1.00 5.12 H new ATOM 0 HH22 ARG A 26 36.895 19.183 12.641 1.00 5.12 H new ATOM 401 N ASP A 27 33.086 25.683 14.998 1.00 43.40 N ATOM 402 CA ASP A 27 33.664 26.673 14.096 1.00 1.45 C ATOM 403 C ASP A 27 34.192 27.875 14.875 1.00 61.52 C ATOM 404 O ASP A 27 35.213 28.460 14.514 1.00 43.24 O ATOM 405 CB ASP A 27 32.624 27.131 13.073 1.00 60.44 C ATOM 406 CG ASP A 27 33.149 28.223 12.162 1.00 64.34 C ATOM 407 OD1 ASP A 27 33.863 27.893 11.192 1.00 43.23 O ATOM 408 OD2 ASP A 27 32.847 29.407 12.419 1.00 25.02 O ATOM 0 H ASP A 27 32.085 25.530 14.871 1.00 43.40 H new ATOM 0 HA ASP A 27 34.498 26.207 13.571 1.00 1.45 H new ATOM 0 HB2 ASP A 27 32.312 26.278 12.470 1.00 60.44 H new ATOM 0 HB3 ASP A 27 31.739 27.493 13.596 1.00 60.44 H new ATOM 413 N ILE A 28 33.489 28.236 15.943 1.00 43.22 N ATOM 414 CA ILE A 28 33.888 29.367 16.772 1.00 54.35 C ATOM 415 C ILE A 28 35.310 29.194 17.292 1.00 64.33 C ATOM 416 O ILE A 28 36.001 30.170 17.580 1.00 14.34 O ATOM 417 CB ILE A 28 32.935 29.552 17.967 1.00 12.13 C ATOM 418 CG1 ILE A 28 31.500 29.761 17.477 1.00 25.11 C ATOM 419 CG2 ILE A 28 33.383 30.726 18.825 1.00 22.23 C ATOM 420 CD1 ILE A 28 30.456 29.517 18.544 1.00 51.04 C ATOM 0 H ILE A 28 32.641 27.762 16.255 1.00 43.22 H new ATOM 0 HA ILE A 28 33.841 30.253 16.139 1.00 54.35 H new ATOM 0 HB ILE A 28 32.963 28.649 18.577 1.00 12.13 H new ATOM 0 HG12 ILE A 28 31.396 30.780 17.105 1.00 25.11 H new ATOM 0 HG13 ILE A 28 31.311 29.094 16.636 1.00 25.11 H new ATOM 0 HG21 ILE A 28 32.699 30.844 19.666 1.00 22.23 H new ATOM 0 HG22 ILE A 28 34.390 30.540 19.199 1.00 22.23 H new ATOM 0 HG23 ILE A 28 33.381 31.636 18.225 1.00 22.23 H new ATOM 0 HD11 ILE A 28 29.463 29.684 18.126 1.00 51.04 H new ATOM 0 HD12 ILE A 28 30.532 28.489 18.900 1.00 51.04 H new ATOM 0 HD13 ILE A 28 30.619 30.202 19.376 1.00 51.04 H new ATOM 432 N GLY A 29 35.744 27.942 17.407 1.00 21.01 N ATOM 433 CA GLY A 29 37.084 27.663 17.891 1.00 75.43 C ATOM 434 C GLY A 29 38.107 27.623 16.773 1.00 31.42 C ATOM 435 O GLY A 29 39.299 27.826 17.007 1.00 73.33 O ATOM 0 H GLY A 29 35.192 27.117 17.174 1.00 21.01 H new ATOM 0 HA2 GLY A 29 37.371 28.425 18.615 1.00 75.43 H new ATOM 0 HA3 GLY A 29 37.086 26.708 18.416 1.00 75.43 H new ATOM 439 N ILE A 30 37.642 27.359 15.557 1.00 61.33 N ATOM 440 CA ILE A 30 38.526 27.292 14.400 1.00 50.14 C ATOM 441 C ILE A 30 38.575 28.629 13.667 1.00 35.23 C ATOM 442 O ILE A 30 39.389 28.825 12.765 1.00 32.13 O ATOM 443 CB ILE A 30 38.081 26.195 13.414 1.00 44.40 C ATOM 444 CG1 ILE A 30 37.790 24.893 14.163 1.00 2.51 C ATOM 445 CG2 ILE A 30 39.148 25.974 12.351 1.00 14.44 C ATOM 446 CD1 ILE A 30 37.305 23.776 13.267 1.00 52.05 C ATOM 0 H ILE A 30 36.659 27.188 15.347 1.00 61.33 H new ATOM 0 HA ILE A 30 39.520 27.050 14.776 1.00 50.14 H new ATOM 0 HB ILE A 30 37.165 26.520 12.920 1.00 44.40 H new ATOM 0 HG12 ILE A 30 38.695 24.569 14.677 1.00 2.51 H new ATOM 0 HG13 ILE A 30 37.039 25.084 14.930 1.00 2.51 H new ATOM 0 HG21 ILE A 30 38.819 25.196 11.662 1.00 14.44 H new ATOM 0 HG22 ILE A 30 39.311 26.901 11.801 1.00 14.44 H new ATOM 0 HG23 ILE A 30 40.079 25.666 12.828 1.00 14.44 H new ATOM 0 HD11 ILE A 30 37.119 22.884 13.866 1.00 52.05 H new ATOM 0 HD12 ILE A 30 36.382 24.081 12.773 1.00 52.05 H new ATOM 0 HD13 ILE A 30 38.064 23.557 12.516 1.00 52.05 H new ATOM 458 N SER A 31 37.698 29.546 14.063 1.00 11.30 N ATOM 459 CA SER A 31 37.639 30.865 13.443 1.00 21.11 C ATOM 460 C SER A 31 38.085 31.946 14.423 1.00 41.13 C ATOM 461 O SER A 31 38.115 33.130 14.086 1.00 23.01 O ATOM 462 CB SER A 31 36.220 31.159 12.953 1.00 31.52 C ATOM 463 OG SER A 31 36.178 31.257 11.540 1.00 22.21 O ATOM 0 H SER A 31 37.019 29.400 14.810 1.00 11.30 H new ATOM 0 HA SER A 31 38.318 30.869 12.590 1.00 21.11 H new ATOM 0 HB2 SER A 31 35.546 30.370 13.286 1.00 31.52 H new ATOM 0 HB3 SER A 31 35.865 32.089 13.396 1.00 31.52 H new ATOM 0 HG SER A 31 35.260 31.444 11.252 1.00 22.21 H new ATOM 469 N ASP A 32 38.430 31.530 15.636 1.00 3.01 N ATOM 470 CA ASP A 32 38.876 32.462 16.666 1.00 71.52 C ATOM 471 C ASP A 32 39.981 33.370 16.136 1.00 61.44 C ATOM 472 O ASP A 32 40.690 33.036 15.186 1.00 52.34 O ATOM 473 CB ASP A 32 39.372 31.698 17.895 1.00 70.35 C ATOM 474 CG ASP A 32 38.496 31.926 19.111 1.00 44.51 C ATOM 475 OD1 ASP A 32 37.278 32.136 18.934 1.00 33.43 O ATOM 476 OD2 ASP A 32 39.030 31.896 20.239 1.00 33.55 O ATOM 0 H ASP A 32 38.410 30.554 15.931 1.00 3.01 H new ATOM 0 HA ASP A 32 38.027 33.083 16.952 1.00 71.52 H new ATOM 0 HB2 ASP A 32 39.404 30.632 17.668 1.00 70.35 H new ATOM 0 HB3 ASP A 32 40.392 32.006 18.123 1.00 70.35 H new ATOM 481 N PRO A 33 40.132 34.546 16.762 1.00 25.11 N ATOM 482 CA PRO A 33 41.149 35.527 16.370 1.00 21.51 C ATOM 483 C PRO A 33 42.563 35.059 16.698 1.00 31.42 C ATOM 484 O PRO A 33 43.466 35.156 15.868 1.00 21.21 O ATOM 485 CB PRO A 33 40.789 36.762 17.199 1.00 32.23 C ATOM 486 CG PRO A 33 40.065 36.224 18.385 1.00 24.04 C ATOM 487 CD PRO A 33 39.323 35.009 17.902 1.00 62.11 C ATOM 0 HA PRO A 33 41.151 35.704 15.295 1.00 21.51 H new ATOM 0 HB2 PRO A 33 41.681 37.313 17.496 1.00 32.23 H new ATOM 0 HB3 PRO A 33 40.163 37.451 16.632 1.00 32.23 H new ATOM 0 HG2 PRO A 33 40.761 35.964 19.182 1.00 24.04 H new ATOM 0 HG3 PRO A 33 39.377 36.965 18.791 1.00 24.04 H new ATOM 0 HD2 PRO A 33 39.250 34.248 18.679 1.00 62.11 H new ATOM 0 HD3 PRO A 33 38.305 35.254 17.599 1.00 62.11 H new ATOM 495 N GLN A 34 42.746 34.551 17.913 1.00 63.13 N ATOM 496 CA GLN A 34 44.051 34.068 18.349 1.00 1.23 C ATOM 497 C GLN A 34 44.616 33.055 17.359 1.00 33.34 C ATOM 498 O GLN A 34 45.832 32.902 17.237 1.00 55.14 O ATOM 499 CB GLN A 34 43.946 33.438 19.739 1.00 24.30 C ATOM 500 CG GLN A 34 43.724 34.450 20.851 1.00 31.11 C ATOM 501 CD GLN A 34 44.798 34.389 21.919 1.00 42.30 C ATOM 502 OE1 GLN A 34 45.107 33.320 22.445 1.00 32.24 O ATOM 503 NE2 GLN A 34 45.375 35.540 22.245 1.00 41.12 N ATOM 0 H GLN A 34 42.008 34.463 18.612 1.00 63.13 H new ATOM 0 HA GLN A 34 44.729 34.920 18.394 1.00 1.23 H new ATOM 0 HB2 GLN A 34 43.125 32.721 19.743 1.00 24.30 H new ATOM 0 HB3 GLN A 34 44.859 32.879 19.945 1.00 24.30 H new ATOM 0 HG2 GLN A 34 43.698 35.453 20.424 1.00 31.11 H new ATOM 0 HG3 GLN A 34 42.751 34.273 21.309 1.00 31.11 H new ATOM 0 HE21 GLN A 34 45.088 36.403 21.783 1.00 41.12 H new ATOM 0 HE22 GLN A 34 46.105 35.561 22.957 1.00 41.12 H new ATOM 512 N HIS A 35 43.725 32.363 16.655 1.00 2.31 N ATOM 513 CA HIS A 35 44.135 31.364 15.675 1.00 21.31 C ATOM 514 C HIS A 35 45.152 31.946 14.698 1.00 23.22 C ATOM 515 O HIS A 35 46.075 31.256 14.264 1.00 51.23 O ATOM 516 CB HIS A 35 42.919 30.839 14.911 1.00 0.21 C ATOM 517 CG HIS A 35 42.935 29.356 14.706 1.00 35.43 C ATOM 518 ND1 HIS A 35 41.819 28.635 14.335 1.00 51.43 N ATOM 519 CD2 HIS A 35 43.940 28.456 14.822 1.00 53.45 C ATOM 520 CE1 HIS A 35 42.137 27.357 14.232 1.00 54.30 C ATOM 521 NE2 HIS A 35 43.418 27.222 14.522 1.00 62.02 N ATOM 0 H HIS A 35 42.715 32.476 16.745 1.00 2.31 H new ATOM 0 HA HIS A 35 44.603 30.538 16.210 1.00 21.31 H new ATOM 0 HB2 HIS A 35 42.014 31.113 15.453 1.00 0.21 H new ATOM 0 HB3 HIS A 35 42.870 31.331 13.940 1.00 0.21 H new ATOM 0 HD2 HIS A 35 44.962 28.669 15.099 1.00 53.45 H new ATOM 0 HE1 HIS A 35 41.464 26.558 13.957 1.00 54.30 H new ATOM 0 HE2 HIS A 35 43.936 26.343 14.523 1.00 62.02 H new ATOM 529 N ARG A 36 44.977 33.218 14.357 1.00 55.03 N ATOM 530 CA ARG A 36 45.878 33.892 13.430 1.00 72.34 C ATOM 531 C ARG A 36 47.279 34.011 14.023 1.00 75.21 C ATOM 532 O ARG A 36 48.277 33.848 13.321 1.00 74.01 O ATOM 533 CB ARG A 36 45.340 35.281 13.081 1.00 22.11 C ATOM 534 CG ARG A 36 44.164 35.255 12.119 1.00 72.01 C ATOM 535 CD ARG A 36 44.393 36.179 10.934 1.00 42.54 C ATOM 536 NE ARG A 36 43.188 36.924 10.579 1.00 1.52 N ATOM 537 CZ ARG A 36 42.105 36.363 10.054 1.00 51.12 C ATOM 538 NH1 ARG A 36 42.076 35.058 9.823 1.00 23.33 N ATOM 539 NH2 ARG A 36 41.047 37.108 9.758 1.00 22.21 N ATOM 0 H ARG A 36 44.219 33.803 14.709 1.00 55.03 H new ATOM 0 HA ARG A 36 45.937 33.294 12.521 1.00 72.34 H new ATOM 0 HB2 ARG A 36 45.037 35.785 13.999 1.00 22.11 H new ATOM 0 HB3 ARG A 36 46.144 35.873 12.643 1.00 22.11 H new ATOM 0 HG2 ARG A 36 44.006 34.237 11.763 1.00 72.01 H new ATOM 0 HG3 ARG A 36 43.256 35.553 12.644 1.00 72.01 H new ATOM 0 HD2 ARG A 36 45.195 36.878 11.170 1.00 42.54 H new ATOM 0 HD3 ARG A 36 44.723 35.593 10.076 1.00 42.54 H new ATOM 0 HE ARG A 36 43.178 37.931 10.743 1.00 1.52 H new ATOM 0 HH11 ARG A 36 42.887 34.482 10.049 1.00 23.33 H new ATOM 0 HH12 ARG A 36 41.243 34.630 9.420 1.00 23.33 H new ATOM 0 HH21 ARG A 36 41.065 38.113 9.934 1.00 22.21 H new ATOM 0 HH22 ARG A 36 40.216 36.676 9.355 1.00 22.21 H new ATOM 553 N ARG A 37 47.344 34.296 15.319 1.00 2.23 N ATOM 554 CA ARG A 37 48.622 34.439 16.006 1.00 20.24 C ATOM 555 C ARG A 37 49.307 33.085 16.167 1.00 31.23 C ATOM 556 O ARG A 37 50.535 32.993 16.163 1.00 53.23 O ATOM 557 CB ARG A 37 48.418 35.086 17.378 1.00 65.42 C ATOM 558 CG ARG A 37 48.585 36.596 17.369 1.00 12.44 C ATOM 559 CD ARG A 37 47.704 37.260 18.416 1.00 34.44 C ATOM 560 NE ARG A 37 47.552 38.692 18.176 1.00 55.01 N ATOM 561 CZ ARG A 37 47.122 39.550 19.095 1.00 63.03 C ATOM 562 NH1 ARG A 37 46.805 39.122 20.309 1.00 52.31 N ATOM 563 NH2 ARG A 37 47.010 40.839 18.800 1.00 65.11 N ATOM 0 H ARG A 37 46.527 34.432 15.914 1.00 2.23 H new ATOM 0 HA ARG A 37 49.262 35.081 15.401 1.00 20.24 H new ATOM 0 HB2 ARG A 37 47.420 34.841 17.741 1.00 65.42 H new ATOM 0 HB3 ARG A 37 49.128 34.654 18.083 1.00 65.42 H new ATOM 0 HG2 ARG A 37 49.629 36.849 17.557 1.00 12.44 H new ATOM 0 HG3 ARG A 37 48.335 36.985 16.382 1.00 12.44 H new ATOM 0 HD2 ARG A 37 46.722 36.787 18.416 1.00 34.44 H new ATOM 0 HD3 ARG A 37 48.135 37.102 19.405 1.00 34.44 H new ATOM 0 HE ARG A 37 47.789 39.054 17.252 1.00 55.01 H new ATOM 0 HH11 ARG A 37 46.891 38.132 20.539 1.00 52.31 H new ATOM 0 HH12 ARG A 37 46.475 39.783 21.013 1.00 52.31 H new ATOM 0 HH21 ARG A 37 47.254 41.172 17.867 1.00 65.11 H new ATOM 0 HH22 ARG A 37 46.680 41.497 19.506 1.00 65.11 H new ATOM 577 N LYS A 38 48.505 32.035 16.310 1.00 12.22 N ATOM 578 CA LYS A 38 49.032 30.685 16.472 1.00 52.30 C ATOM 579 C LYS A 38 49.362 30.064 15.118 1.00 1.45 C ATOM 580 O LYS A 38 50.172 29.140 15.029 1.00 54.32 O ATOM 581 CB LYS A 38 48.022 29.807 17.215 1.00 4.31 C ATOM 582 CG LYS A 38 47.744 30.269 18.635 1.00 53.31 C ATOM 583 CD LYS A 38 46.810 29.314 19.359 1.00 22.11 C ATOM 584 CE LYS A 38 45.664 30.056 20.029 1.00 32.55 C ATOM 585 NZ LYS A 38 44.694 29.120 20.663 1.00 13.45 N ATOM 0 H LYS A 38 47.487 32.093 16.317 1.00 12.22 H new ATOM 0 HA LYS A 38 49.950 30.748 17.057 1.00 52.30 H new ATOM 0 HB2 LYS A 38 47.086 29.792 16.657 1.00 4.31 H new ATOM 0 HB3 LYS A 38 48.394 28.783 17.241 1.00 4.31 H new ATOM 0 HG2 LYS A 38 48.683 30.347 19.184 1.00 53.31 H new ATOM 0 HG3 LYS A 38 47.303 31.265 18.615 1.00 53.31 H new ATOM 0 HD2 LYS A 38 46.410 28.588 18.651 1.00 22.11 H new ATOM 0 HD3 LYS A 38 47.370 28.754 20.108 1.00 22.11 H new ATOM 0 HE2 LYS A 38 46.062 30.733 20.784 1.00 32.55 H new ATOM 0 HE3 LYS A 38 45.148 30.670 19.291 1.00 32.55 H new ATOM 0 HZ1 LYS A 38 43.928 29.664 21.109 1.00 13.45 H new ATOM 0 HZ2 LYS A 38 44.295 28.490 19.938 1.00 13.45 H new ATOM 0 HZ3 LYS A 38 45.181 28.552 21.385 1.00 13.45 H new ATOM 599 N LEU A 39 48.732 30.578 14.068 1.00 63.04 N ATOM 600 CA LEU A 39 48.961 30.075 12.718 1.00 74.34 C ATOM 601 C LEU A 39 50.117 30.811 12.050 1.00 5.52 C ATOM 602 O LEU A 39 50.741 30.297 11.121 1.00 44.52 O ATOM 603 CB LEU A 39 47.692 30.224 11.875 1.00 24.43 C ATOM 604 CG LEU A 39 47.612 29.349 10.624 1.00 54.15 C ATOM 605 CD1 LEU A 39 46.342 28.513 10.638 1.00 75.31 C ATOM 606 CD2 LEU A 39 47.673 30.207 9.368 1.00 11.44 C ATOM 0 H LEU A 39 48.059 31.342 14.125 1.00 63.04 H new ATOM 0 HA LEU A 39 49.221 29.019 12.790 1.00 74.34 H new ATOM 0 HB2 LEU A 39 46.832 30.000 12.506 1.00 24.43 H new ATOM 0 HB3 LEU A 39 47.602 31.267 11.571 1.00 24.43 H new ATOM 0 HG LEU A 39 48.468 28.674 10.621 1.00 54.15 H new ATOM 0 HD11 LEU A 39 46.302 27.897 9.740 1.00 75.31 H new ATOM 0 HD12 LEU A 39 46.339 27.871 11.519 1.00 75.31 H new ATOM 0 HD13 LEU A 39 45.473 29.171 10.665 1.00 75.31 H new ATOM 0 HD21 LEU A 39 47.615 29.567 8.487 1.00 11.44 H new ATOM 0 HD22 LEU A 39 46.837 30.907 9.364 1.00 11.44 H new ATOM 0 HD23 LEU A 39 48.611 30.762 9.352 1.00 11.44 H new ATOM 618 N LEU A 40 50.400 32.017 12.531 1.00 2.11 N ATOM 619 CA LEU A 40 51.484 32.825 11.983 1.00 63.41 C ATOM 620 C LEU A 40 52.842 32.251 12.374 1.00 63.42 C ATOM 621 O LEU A 40 53.715 32.065 11.526 1.00 31.22 O ATOM 622 CB LEU A 40 51.368 34.269 12.472 1.00 5.24 C ATOM 623 CG LEU A 40 51.189 35.333 11.389 1.00 73.24 C ATOM 624 CD1 LEU A 40 52.379 35.337 10.442 1.00 3.34 C ATOM 625 CD2 LEU A 40 49.896 35.099 10.621 1.00 71.42 C ATOM 0 H LEU A 40 49.894 32.457 13.300 1.00 2.11 H new ATOM 0 HA LEU A 40 51.402 32.809 10.896 1.00 63.41 H new ATOM 0 HB2 LEU A 40 50.523 34.332 13.158 1.00 5.24 H new ATOM 0 HB3 LEU A 40 52.263 34.510 13.045 1.00 5.24 H new ATOM 0 HG LEU A 40 51.131 36.309 11.871 1.00 73.24 H new ATOM 0 HD11 LEU A 40 52.233 36.101 9.678 1.00 3.34 H new ATOM 0 HD12 LEU A 40 53.289 35.553 11.002 1.00 3.34 H new ATOM 0 HD13 LEU A 40 52.469 34.360 9.966 1.00 3.34 H new ATOM 0 HD21 LEU A 40 49.785 35.865 9.854 1.00 71.42 H new ATOM 0 HD22 LEU A 40 49.925 34.116 10.150 1.00 71.42 H new ATOM 0 HD23 LEU A 40 49.051 35.147 11.308 1.00 71.42 H new ATOM 637 N GLN A 41 53.012 31.970 13.662 1.00 51.11 N ATOM 638 CA GLN A 41 54.263 31.416 14.164 1.00 24.52 C ATOM 639 C GLN A 41 54.465 29.988 13.666 1.00 41.31 C ATOM 640 O GLN A 41 55.593 29.505 13.577 1.00 44.32 O ATOM 641 CB GLN A 41 54.280 31.442 15.694 1.00 72.45 C ATOM 642 CG GLN A 41 55.027 32.632 16.274 1.00 60.53 C ATOM 643 CD GLN A 41 54.103 33.771 16.656 1.00 30.21 C ATOM 644 OE1 GLN A 41 53.014 33.916 16.100 1.00 71.40 O ATOM 645 NE2 GLN A 41 54.533 34.588 17.611 1.00 63.44 N ATOM 0 H GLN A 41 52.299 32.117 14.376 1.00 51.11 H new ATOM 0 HA GLN A 41 55.080 32.032 13.788 1.00 24.52 H new ATOM 0 HB2 GLN A 41 53.253 31.454 16.060 1.00 72.45 H new ATOM 0 HB3 GLN A 41 54.738 30.523 16.060 1.00 72.45 H new ATOM 0 HG2 GLN A 41 55.586 32.312 17.153 1.00 60.53 H new ATOM 0 HG3 GLN A 41 55.756 32.989 15.546 1.00 60.53 H new ATOM 0 HE21 GLN A 41 55.443 34.431 18.045 1.00 63.44 H new ATOM 0 HE22 GLN A 41 53.954 35.372 17.910 1.00 63.44 H new ATOM 654 N ALA A 42 53.364 29.318 13.343 1.00 53.42 N ATOM 655 CA ALA A 42 53.420 27.947 12.852 1.00 11.00 C ATOM 656 C ALA A 42 53.642 27.912 11.344 1.00 52.42 C ATOM 657 O ALA A 42 54.231 26.970 10.815 1.00 3.41 O ATOM 658 CB ALA A 42 52.144 27.203 13.217 1.00 11.10 C ATOM 0 H ALA A 42 52.422 29.703 13.413 1.00 53.42 H new ATOM 0 HA ALA A 42 54.266 27.451 13.329 1.00 11.00 H new ATOM 0 HB1 ALA A 42 52.200 26.180 12.844 1.00 11.10 H new ATOM 0 HB2 ALA A 42 52.029 27.188 14.301 1.00 11.10 H new ATOM 0 HB3 ALA A 42 51.288 27.707 12.768 1.00 11.10 H new ATOM 664 N ALA A 43 53.165 28.945 10.656 1.00 10.03 N ATOM 665 CA ALA A 43 53.313 29.033 9.209 1.00 73.21 C ATOM 666 C ALA A 43 54.647 29.666 8.831 1.00 64.23 C ATOM 667 O ALA A 43 55.156 29.453 7.730 1.00 42.21 O ATOM 668 CB ALA A 43 52.161 29.826 8.608 1.00 23.50 C ATOM 0 H ALA A 43 52.673 29.732 11.078 1.00 10.03 H new ATOM 0 HA ALA A 43 53.294 28.021 8.804 1.00 73.21 H new ATOM 0 HB1 ALA A 43 52.284 29.884 7.527 1.00 23.50 H new ATOM 0 HB2 ALA A 43 51.218 29.330 8.840 1.00 23.50 H new ATOM 0 HB3 ALA A 43 52.154 30.832 9.027 1.00 23.50 H new ATOM 674 N ARG A 44 55.209 30.445 9.749 1.00 22.44 N ATOM 675 CA ARG A 44 56.484 31.110 9.511 1.00 43.11 C ATOM 676 C ARG A 44 57.623 30.096 9.446 1.00 51.33 C ATOM 677 O ARG A 44 58.560 30.292 8.674 1.00 40.15 O ATOM 678 CB ARG A 44 56.762 32.135 10.612 1.00 45.44 C ATOM 679 CG ARG A 44 56.113 33.487 10.363 1.00 35.24 C ATOM 680 CD ARG A 44 57.123 34.619 10.469 1.00 34.44 C ATOM 681 NE ARG A 44 56.489 35.930 10.358 1.00 62.23 N ATOM 682 CZ ARG A 44 57.159 37.076 10.401 1.00 64.21 C ATOM 683 NH1 ARG A 44 58.477 37.072 10.552 1.00 34.00 N ATOM 684 NH2 ARG A 44 56.512 38.229 10.292 1.00 30.12 N ATOM 0 H ARG A 44 54.801 30.631 10.665 1.00 22.44 H new ATOM 0 HA ARG A 44 56.423 31.624 8.552 1.00 43.11 H new ATOM 0 HB2 ARG A 44 56.405 31.740 11.563 1.00 45.44 H new ATOM 0 HB3 ARG A 44 57.839 32.271 10.707 1.00 45.44 H new ATOM 0 HG2 ARG A 44 55.658 33.496 9.373 1.00 35.24 H new ATOM 0 HG3 ARG A 44 55.311 33.645 11.084 1.00 35.24 H new ATOM 0 HD2 ARG A 44 57.647 34.549 11.422 1.00 34.44 H new ATOM 0 HD3 ARG A 44 57.872 34.511 9.685 1.00 34.44 H new ATOM 0 HE ARG A 44 55.476 35.968 10.241 1.00 62.23 H new ATOM 0 HH11 ARG A 44 58.978 36.187 10.635 1.00 34.00 H new ATOM 0 HH12 ARG A 44 58.989 37.953 10.585 1.00 34.00 H new ATOM 0 HH21 ARG A 44 55.499 38.236 10.175 1.00 30.12 H new ATOM 0 HH22 ARG A 44 57.028 39.108 10.325 1.00 30.12 H new