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= -0.164 X(o=-0.16,f=-0.024) USER MOD Single : A 35 HIS : no HD1:sc= -0.719 K(o=-0.72,f=-2.3) 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=-0.018) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.432 16.460 10.945 1.00 21.23 N ATOM 196 CA PHE A 14 16.065 16.733 12.231 1.00 73.15 C ATOM 197 C PHE A 14 17.585 16.723 12.101 1.00 1.14 C ATOM 198 O PHE A 14 18.271 17.591 12.643 1.00 43.14 O ATOM 199 CB PHE A 14 15.623 15.700 13.270 1.00 41.51 C ATOM 200 CG PHE A 14 16.239 15.911 14.623 1.00 4.03 C ATOM 201 CD1 PHE A 14 16.229 17.163 15.217 1.00 43.04 C ATOM 202 CD2 PHE A 14 16.829 14.857 15.302 1.00 24.10 C ATOM 203 CE1 PHE A 14 16.795 17.360 16.462 1.00 3.22 C ATOM 204 CE2 PHE A 14 17.396 15.048 16.548 1.00 64.11 C ATOM 205 CZ PHE A 14 17.380 16.301 17.128 1.00 5.21 C ATOM 0 HA PHE A 14 15.753 17.724 12.559 1.00 73.15 H new ATOM 0 HB2 PHE A 14 14.538 15.733 13.364 1.00 41.51 H new ATOM 0 HB3 PHE A 14 15.882 14.703 12.913 1.00 41.51 H new ATOM 0 HD1 PHE A 14 15.773 17.995 14.701 1.00 43.04 H new ATOM 0 HD2 PHE A 14 16.846 13.875 14.853 1.00 24.10 H new ATOM 0 HE1 PHE A 14 16.780 18.341 16.914 1.00 3.22 H new ATOM 0 HE2 PHE A 14 17.851 14.218 17.068 1.00 64.11 H new ATOM 0 HZ PHE A 14 17.824 16.453 18.101 1.00 5.21 H new ATOM 215 N LEU A 15 18.105 15.735 11.381 1.00 1.25 N ATOM 216 CA LEU A 15 19.545 15.611 11.181 1.00 73.44 C ATOM 217 C LEU A 15 20.124 16.890 10.586 1.00 43.00 C ATOM 218 O LEU A 15 21.271 17.247 10.853 1.00 31.03 O ATOM 219 CB LEU A 15 19.851 14.424 10.264 1.00 12.55 C ATOM 220 CG LEU A 15 20.725 13.322 10.863 1.00 0.02 C ATOM 221 CD1 LEU A 15 22.137 13.832 11.104 1.00 3.30 C ATOM 222 CD2 LEU A 15 20.116 12.802 12.157 1.00 11.12 C ATOM 0 H LEU A 15 17.552 15.009 10.926 1.00 1.25 H new ATOM 0 HA LEU A 15 20.009 15.442 12.153 1.00 73.44 H new ATOM 0 HB2 LEU A 15 18.906 13.980 9.950 1.00 12.55 H new ATOM 0 HB3 LEU A 15 20.341 14.801 9.366 1.00 12.55 H new ATOM 0 HG LEU A 15 20.775 12.498 10.151 1.00 0.02 H new ATOM 0 HD11 LEU A 15 22.744 13.034 11.531 1.00 3.30 H new ATOM 0 HD12 LEU A 15 22.574 14.155 10.159 1.00 3.30 H new ATOM 0 HD13 LEU A 15 22.107 14.674 11.796 1.00 3.30 H new ATOM 0 HD21 LEU A 15 20.752 12.018 12.569 1.00 11.12 H new ATOM 0 HD22 LEU A 15 20.035 13.618 12.875 1.00 11.12 H new ATOM 0 HD23 LEU A 15 19.125 12.396 11.955 1.00 11.12 H new ATOM 234 N GLY A 16 19.322 17.578 9.779 1.00 62.01 N ATOM 235 CA GLY A 16 19.772 18.811 9.161 1.00 43.42 C ATOM 236 C GLY A 16 20.130 19.874 10.181 1.00 65.02 C ATOM 237 O GLY A 16 21.204 20.472 10.113 1.00 2.12 O ATOM 0 H GLY A 16 18.369 17.303 9.542 1.00 62.01 H new ATOM 0 HA2 GLY A 16 20.641 18.604 8.536 1.00 43.42 H new ATOM 0 HA3 GLY A 16 18.990 19.191 8.504 1.00 43.42 H new ATOM 241 N SER A 17 19.228 20.111 11.128 1.00 65.01 N ATOM 242 CA SER A 17 19.452 21.113 12.163 1.00 25.03 C ATOM 243 C SER A 17 20.623 20.717 13.058 1.00 10.12 C ATOM 244 O SER A 17 21.153 21.538 13.805 1.00 14.44 O ATOM 245 CB SER A 17 18.190 21.296 13.007 1.00 13.03 C ATOM 246 OG SER A 17 17.368 22.323 12.480 1.00 71.25 O ATOM 0 H SER A 17 18.335 19.623 11.200 1.00 65.01 H new ATOM 0 HA SER A 17 19.693 22.057 11.674 1.00 25.03 H new ATOM 0 HB2 SER A 17 17.632 20.360 13.040 1.00 13.03 H new ATOM 0 HB3 SER A 17 18.467 21.538 14.033 1.00 13.03 H new ATOM 0 HG SER A 17 16.567 22.419 13.037 1.00 71.25 H new ATOM 252 N ASN A 18 21.021 19.452 12.976 1.00 61.32 N ATOM 253 CA ASN A 18 22.129 18.945 13.778 1.00 35.02 C ATOM 254 C ASN A 18 23.450 19.080 13.028 1.00 61.31 C ATOM 255 O ASN A 18 24.446 19.545 13.582 1.00 42.23 O ATOM 256 CB ASN A 18 21.888 17.481 14.151 1.00 74.33 C ATOM 257 CG ASN A 18 22.071 17.224 15.634 1.00 63.31 C ATOM 258 OD1 ASN A 18 23.165 17.392 16.174 1.00 51.13 O ATOM 259 ND2 ASN A 18 20.999 16.813 16.300 1.00 14.24 N ATOM 0 H ASN A 18 20.593 18.759 12.362 1.00 61.32 H new ATOM 0 HA ASN A 18 22.187 19.540 14.689 1.00 35.02 H new ATOM 0 HB2 ASN A 18 20.878 17.196 13.858 1.00 74.33 H new ATOM 0 HB3 ASN A 18 22.574 16.848 13.588 1.00 74.33 H new ATOM 0 HD21 ASN A 18 21.062 16.623 17.300 1.00 14.24 H new ATOM 0 HD22 ASN A 18 20.112 16.687 15.812 1.00 14.24 H new ATOM 266 N VAL A 19 23.451 18.669 11.764 1.00 41.55 N ATOM 267 CA VAL A 19 24.649 18.746 10.936 1.00 60.30 C ATOM 268 C VAL A 19 25.191 20.170 10.883 1.00 30.34 C ATOM 269 O VAL A 19 26.394 20.382 10.732 1.00 33.52 O ATOM 270 CB VAL A 19 24.372 18.260 9.501 1.00 54.42 C ATOM 271 CG1 VAL A 19 25.636 18.334 8.658 1.00 12.12 C ATOM 272 CG2 VAL A 19 23.813 16.846 9.516 1.00 72.41 C ATOM 0 H VAL A 19 22.636 18.279 11.291 1.00 41.55 H new ATOM 0 HA VAL A 19 25.393 18.095 11.395 1.00 60.30 H new ATOM 0 HB VAL A 19 23.626 18.916 9.052 1.00 54.42 H new ATOM 0 HG11 VAL A 19 25.420 17.987 7.648 1.00 12.12 H new ATOM 0 HG12 VAL A 19 25.988 19.365 8.620 1.00 12.12 H new ATOM 0 HG13 VAL A 19 26.407 17.704 9.102 1.00 12.12 H new ATOM 0 HG21 VAL A 19 23.623 16.519 8.494 1.00 72.41 H new ATOM 0 HG22 VAL A 19 24.533 16.175 9.984 1.00 72.41 H new ATOM 0 HG23 VAL A 19 22.881 16.829 10.081 1.00 72.41 H new ATOM 282 N MET A 20 24.295 21.143 11.010 1.00 71.02 N ATOM 283 CA MET A 20 24.684 22.548 10.978 1.00 11.14 C ATOM 284 C MET A 20 25.265 22.981 12.320 1.00 5.33 C ATOM 285 O MET A 20 26.162 23.822 12.375 1.00 24.12 O ATOM 286 CB MET A 20 23.481 23.425 10.624 1.00 61.42 C ATOM 287 CG MET A 20 22.577 23.724 11.809 1.00 42.24 C ATOM 288 SD MET A 20 21.017 24.483 11.318 1.00 41.24 S ATOM 289 CE MET A 20 21.313 26.190 11.773 1.00 33.12 C ATOM 0 H MET A 20 23.295 20.985 11.136 1.00 71.02 H new ATOM 0 HA MET A 20 25.451 22.670 10.213 1.00 11.14 H new ATOM 0 HB2 MET A 20 23.838 24.365 10.204 1.00 61.42 H new ATOM 0 HB3 MET A 20 22.897 22.930 9.848 1.00 61.42 H new ATOM 0 HG2 MET A 20 22.373 22.799 12.348 1.00 42.24 H new ATOM 0 HG3 MET A 20 23.098 24.387 12.500 1.00 42.24 H new ATOM 0 HE1 MET A 20 20.435 26.789 11.530 1.00 33.12 H new ATOM 0 HE2 MET A 20 21.510 26.252 12.843 1.00 33.12 H new ATOM 0 HE3 MET A 20 22.174 26.569 11.223 1.00 33.12 H new ATOM 299 N GLU A 21 24.748 22.402 13.399 1.00 3.03 N ATOM 300 CA GLU A 21 25.217 22.730 14.741 1.00 52.44 C ATOM 301 C GLU A 21 26.609 22.156 14.986 1.00 2.42 C ATOM 302 O GLU A 21 27.418 22.749 15.699 1.00 23.34 O ATOM 303 CB GLU A 21 24.241 22.196 15.791 1.00 55.52 C ATOM 304 CG GLU A 21 24.774 22.271 17.212 1.00 42.05 C ATOM 305 CD GLU A 21 23.798 22.928 18.168 1.00 51.23 C ATOM 306 OE1 GLU A 21 22.578 22.711 18.013 1.00 20.24 O ATOM 307 OE2 GLU A 21 24.255 23.660 19.071 1.00 53.12 O ATOM 0 H GLU A 21 24.005 21.704 13.371 1.00 3.03 H new ATOM 0 HA GLU A 21 25.271 23.815 14.824 1.00 52.44 H new ATOM 0 HB2 GLU A 21 23.311 22.761 15.731 1.00 55.52 H new ATOM 0 HB3 GLU A 21 24.000 21.159 15.557 1.00 55.52 H new ATOM 0 HG2 GLU A 21 25.000 21.265 17.565 1.00 42.05 H new ATOM 0 HG3 GLU A 21 25.711 22.828 17.216 1.00 42.05 H new ATOM 314 N GLU A 22 26.880 20.999 14.390 1.00 15.32 N ATOM 315 CA GLU A 22 28.173 20.345 14.546 1.00 62.34 C ATOM 316 C GLU A 22 29.225 21.001 13.657 1.00 45.25 C ATOM 317 O GLU A 22 30.416 20.979 13.967 1.00 11.15 O ATOM 318 CB GLU A 22 28.061 18.857 14.208 1.00 73.43 C ATOM 319 CG GLU A 22 27.628 18.589 12.776 1.00 31.41 C ATOM 320 CD GLU A 22 27.487 17.109 12.477 1.00 60.25 C ATOM 321 OE1 GLU A 22 27.320 16.323 13.432 1.00 34.31 O ATOM 322 OE2 GLU A 22 27.544 16.737 11.285 1.00 1.25 O ATOM 0 H GLU A 22 26.222 20.496 13.795 1.00 15.32 H new ATOM 0 HA GLU A 22 28.482 20.452 15.586 1.00 62.34 H new ATOM 0 HB2 GLU A 22 29.025 18.380 14.382 1.00 73.43 H new ATOM 0 HB3 GLU A 22 27.347 18.391 14.888 1.00 73.43 H new ATOM 0 HG2 GLU A 22 26.676 19.086 12.589 1.00 31.41 H new ATOM 0 HG3 GLU A 22 28.356 19.026 12.092 1.00 31.41 H new ATOM 329 N GLN A 23 28.776 21.584 12.549 1.00 23.54 N ATOM 330 CA GLN A 23 29.679 22.245 11.615 1.00 70.03 C ATOM 331 C GLN A 23 29.834 23.722 11.960 1.00 13.33 C ATOM 332 O GLN A 23 30.780 24.376 11.523 1.00 44.43 O ATOM 333 CB GLN A 23 29.163 22.095 10.182 1.00 1.44 C ATOM 334 CG GLN A 23 30.215 21.595 9.206 1.00 62.20 C ATOM 335 CD GLN A 23 29.878 21.924 7.765 1.00 10.11 C ATOM 336 OE1 GLN A 23 30.557 22.727 7.125 1.00 52.35 O ATOM 337 NE2 GLN A 23 28.825 21.304 7.247 1.00 75.22 N ATOM 0 H GLN A 23 27.793 21.612 12.277 1.00 23.54 H new ATOM 0 HA GLN A 23 30.656 21.768 11.694 1.00 70.03 H new ATOM 0 HB2 GLN A 23 28.319 21.405 10.179 1.00 1.44 H new ATOM 0 HB3 GLN A 23 28.788 23.059 9.837 1.00 1.44 H new ATOM 0 HG2 GLN A 23 31.179 22.036 9.459 1.00 62.20 H new ATOM 0 HG3 GLN A 23 30.320 20.515 9.313 1.00 62.20 H new ATOM 0 HE21 GLN A 23 28.291 20.646 7.814 1.00 75.22 H new ATOM 0 HE22 GLN A 23 28.550 21.486 6.282 1.00 75.22 H new ATOM 346 N ASP A 24 28.898 24.242 12.747 1.00 31.32 N ATOM 347 CA ASP A 24 28.931 25.642 13.152 1.00 14.23 C ATOM 348 C ASP A 24 29.836 25.836 14.365 1.00 52.22 C ATOM 349 O ASP A 24 30.425 26.902 14.549 1.00 41.21 O ATOM 350 CB ASP A 24 27.518 26.136 13.470 1.00 5.34 C ATOM 351 CG ASP A 24 27.490 27.605 13.844 1.00 55.43 C ATOM 352 OD1 ASP A 24 28.125 28.411 13.132 1.00 75.35 O ATOM 353 OD2 ASP A 24 26.833 27.950 14.849 1.00 75.23 O ATOM 0 H ASP A 24 28.107 23.715 13.117 1.00 31.32 H new ATOM 0 HA ASP A 24 29.334 26.225 12.324 1.00 14.23 H new ATOM 0 HB2 ASP A 24 26.875 25.972 12.605 1.00 5.34 H new ATOM 0 HB3 ASP A 24 27.106 25.547 14.290 1.00 5.34 H new ATOM 358 N LEU A 25 29.941 24.800 15.190 1.00 43.34 N ATOM 359 CA LEU A 25 30.774 24.857 16.386 1.00 62.50 C ATOM 360 C LEU A 25 32.216 24.478 16.064 1.00 43.43 C ATOM 361 O LEU A 25 33.142 24.855 16.782 1.00 45.20 O ATOM 362 CB LEU A 25 30.218 23.923 17.463 1.00 65.45 C ATOM 363 CG LEU A 25 30.102 22.448 17.077 1.00 70.44 C ATOM 364 CD1 LEU A 25 31.438 21.742 17.254 1.00 54.40 C ATOM 365 CD2 LEU A 25 29.022 21.764 17.902 1.00 11.04 C ATOM 0 H LEU A 25 29.460 23.911 15.053 1.00 43.34 H new ATOM 0 HA LEU A 25 30.762 25.881 16.759 1.00 62.50 H new ATOM 0 HB2 LEU A 25 30.854 23.998 18.345 1.00 65.45 H new ATOM 0 HB3 LEU A 25 29.230 24.281 17.752 1.00 65.45 H new ATOM 0 HG LEU A 25 29.820 22.389 16.026 1.00 70.44 H new ATOM 0 HD11 LEU A 25 31.335 20.693 16.974 1.00 54.40 H new ATOM 0 HD12 LEU A 25 32.187 22.215 16.619 1.00 54.40 H new ATOM 0 HD13 LEU A 25 31.751 21.811 18.296 1.00 54.40 H new ATOM 0 HD21 LEU A 25 28.954 20.715 17.614 1.00 11.04 H new ATOM 0 HD22 LEU A 25 29.274 21.834 18.960 1.00 11.04 H new ATOM 0 HD23 LEU A 25 28.064 22.252 17.724 1.00 11.04 H new ATOM 377 N ARG A 26 32.399 23.734 14.978 1.00 31.53 N ATOM 378 CA ARG A 26 33.728 23.306 14.560 1.00 24.53 C ATOM 379 C ARG A 26 34.300 24.254 13.510 1.00 75.41 C ATOM 380 O ARG A 26 35.149 23.867 12.707 1.00 52.23 O ATOM 381 CB ARG A 26 33.677 21.882 14.004 1.00 64.55 C ATOM 382 CG ARG A 26 33.072 21.793 12.612 1.00 21.11 C ATOM 383 CD ARG A 26 34.110 21.386 11.578 1.00 41.10 C ATOM 384 NE ARG A 26 33.999 19.976 11.216 1.00 33.42 N ATOM 385 CZ ARG A 26 34.763 19.389 10.302 1.00 60.22 C ATOM 386 NH1 ARG A 26 35.690 20.087 9.660 1.00 13.24 N ATOM 387 NH2 ARG A 26 34.602 18.101 10.028 1.00 75.42 N ATOM 0 H ARG A 26 31.643 23.415 14.372 1.00 31.53 H new ATOM 0 HA ARG A 26 34.380 23.324 15.434 1.00 24.53 H new ATOM 0 HB2 ARG A 26 34.688 21.475 13.978 1.00 64.55 H new ATOM 0 HB3 ARG A 26 33.098 21.256 14.683 1.00 64.55 H new ATOM 0 HG2 ARG A 26 32.256 21.070 12.614 1.00 21.11 H new ATOM 0 HG3 ARG A 26 32.643 22.757 12.338 1.00 21.11 H new ATOM 0 HD2 ARG A 26 33.992 22.000 10.685 1.00 41.10 H new ATOM 0 HD3 ARG A 26 35.108 21.582 11.970 1.00 41.10 H new ATOM 0 HE ARG A 26 33.296 19.410 11.691 1.00 33.42 H new ATOM 0 HH11 ARG A 26 35.818 21.077 9.868 1.00 13.24 H new ATOM 0 HH12 ARG A 26 36.275 19.633 8.959 1.00 13.24 H new ATOM 0 HH21 ARG A 26 33.891 17.560 10.520 1.00 75.42 H new ATOM 0 HH22 ARG A 26 35.190 17.652 9.326 1.00 75.42 H new ATOM 401 N ASP A 27 33.827 25.495 13.522 1.00 2.20 N ATOM 402 CA ASP A 27 34.291 26.499 12.571 1.00 31.12 C ATOM 403 C ASP A 27 34.672 27.791 13.287 1.00 33.13 C ATOM 404 O ASP A 27 35.739 28.355 13.045 1.00 62.10 O ATOM 405 CB ASP A 27 33.210 26.780 11.526 1.00 22.00 C ATOM 406 CG ASP A 27 33.784 27.314 10.228 1.00 25.25 C ATOM 407 OD1 ASP A 27 34.374 26.517 9.469 1.00 53.12 O ATOM 408 OD2 ASP A 27 33.645 28.529 9.973 1.00 25.51 O ATOM 0 H ASP A 27 33.123 25.830 14.179 1.00 2.20 H new ATOM 0 HA ASP A 27 35.177 26.108 12.070 1.00 31.12 H new ATOM 0 HB2 ASP A 27 32.656 25.863 11.325 1.00 22.00 H new ATOM 0 HB3 ASP A 27 32.498 27.501 11.929 1.00 22.00 H new ATOM 413 N ILE A 28 33.792 28.254 14.169 1.00 52.35 N ATOM 414 CA ILE A 28 34.036 29.480 14.919 1.00 21.53 C ATOM 415 C ILE A 28 35.352 29.401 15.686 1.00 11.21 C ATOM 416 O ILE A 28 35.976 30.421 15.975 1.00 40.33 O ATOM 417 CB ILE A 28 32.894 29.770 15.911 1.00 73.43 C ATOM 418 CG1 ILE A 28 31.557 29.852 15.172 1.00 55.24 C ATOM 419 CG2 ILE A 28 33.166 31.060 16.670 1.00 61.41 C ATOM 420 CD1 ILE A 28 30.355 29.808 16.089 1.00 21.55 C ATOM 0 H ILE A 28 32.904 27.799 14.381 1.00 52.35 H new ATOM 0 HA ILE A 28 34.089 30.290 14.192 1.00 21.53 H new ATOM 0 HB ILE A 28 32.841 28.953 16.631 1.00 73.43 H new ATOM 0 HG12 ILE A 28 31.528 30.775 14.592 1.00 55.24 H new ATOM 0 HG13 ILE A 28 31.492 29.027 14.462 1.00 55.24 H new ATOM 0 HG21 ILE A 28 32.350 31.251 17.367 1.00 61.41 H new ATOM 0 HG22 ILE A 28 34.101 30.967 17.223 1.00 61.41 H new ATOM 0 HG23 ILE A 28 33.242 31.888 15.965 1.00 61.41 H new ATOM 0 HD11 ILE A 28 29.443 29.871 15.496 1.00 21.55 H new ATOM 0 HD12 ILE A 28 30.360 28.874 16.650 1.00 21.55 H new ATOM 0 HD13 ILE A 28 30.395 30.648 16.782 1.00 21.55 H new ATOM 432 N GLY A 29 35.769 28.181 16.012 1.00 1.41 N ATOM 433 CA GLY A 29 37.010 27.992 16.741 1.00 34.10 C ATOM 434 C GLY A 29 38.212 27.893 15.823 1.00 10.34 C ATOM 435 O GLY A 29 39.344 28.133 16.245 1.00 52.43 O ATOM 0 H GLY A 29 35.270 27.321 15.785 1.00 1.41 H new ATOM 0 HA2 GLY A 29 37.152 28.823 17.432 1.00 34.10 H new ATOM 0 HA3 GLY A 29 36.940 27.086 17.342 1.00 34.10 H new ATOM 439 N ILE A 30 37.968 27.538 14.567 1.00 74.33 N ATOM 440 CA ILE A 30 39.040 27.407 13.588 1.00 53.41 C ATOM 441 C ILE A 30 39.196 28.685 12.770 1.00 33.10 C ATOM 442 O ILE A 30 40.182 28.860 12.055 1.00 24.11 O ATOM 443 CB ILE A 30 38.789 26.227 12.632 1.00 75.54 C ATOM 444 CG1 ILE A 30 38.440 24.965 13.424 1.00 13.24 C ATOM 445 CG2 ILE A 30 40.008 25.987 11.754 1.00 21.12 C ATOM 446 CD1 ILE A 30 38.064 23.788 12.552 1.00 31.11 C ATOM 0 H ILE A 30 37.037 27.336 14.203 1.00 74.33 H new ATOM 0 HA ILE A 30 39.957 27.221 14.147 1.00 53.41 H new ATOM 0 HB ILE A 30 37.945 26.474 11.988 1.00 75.54 H new ATOM 0 HG12 ILE A 30 39.292 24.689 14.045 1.00 13.24 H new ATOM 0 HG13 ILE A 30 37.612 25.186 14.098 1.00 13.24 H new ATOM 0 HG21 ILE A 30 39.814 25.149 11.084 1.00 21.12 H new ATOM 0 HG22 ILE A 30 40.215 26.882 11.167 1.00 21.12 H new ATOM 0 HG23 ILE A 30 40.869 25.758 12.382 1.00 21.12 H new ATOM 0 HD11 ILE A 30 37.829 22.929 13.181 1.00 31.11 H new ATOM 0 HD12 ILE A 30 37.193 24.045 11.949 1.00 31.11 H new ATOM 0 HD13 ILE A 30 38.898 23.540 11.896 1.00 31.11 H new ATOM 458 N SER A 31 38.216 29.576 12.882 1.00 51.11 N ATOM 459 CA SER A 31 38.243 30.838 12.151 1.00 30.33 C ATOM 460 C SER A 31 38.460 32.011 13.102 1.00 42.33 C ATOM 461 O SER A 31 38.515 33.166 12.678 1.00 64.24 O ATOM 462 CB SER A 31 36.939 31.030 11.375 1.00 13.11 C ATOM 463 OG SER A 31 37.170 31.014 9.977 1.00 30.41 O ATOM 0 H SER A 31 37.394 29.448 13.472 1.00 51.11 H new ATOM 0 HA SER A 31 39.074 30.805 11.447 1.00 30.33 H new ATOM 0 HB2 SER A 31 36.235 30.241 11.639 1.00 13.11 H new ATOM 0 HB3 SER A 31 36.479 31.976 11.660 1.00 13.11 H new ATOM 0 HG SER A 31 36.321 31.137 9.504 1.00 30.41 H new ATOM 469 N ASP A 32 38.583 31.707 14.389 1.00 73.11 N ATOM 470 CA ASP A 32 38.795 32.735 15.401 1.00 40.21 C ATOM 471 C ASP A 32 39.946 33.655 15.008 1.00 45.35 C ATOM 472 O ASP A 32 40.834 33.285 14.239 1.00 5.22 O ATOM 473 CB ASP A 32 39.080 32.093 16.759 1.00 24.33 C ATOM 474 CG ASP A 32 37.877 32.129 17.681 1.00 24.01 C ATOM 475 OD1 ASP A 32 37.118 33.119 17.628 1.00 41.43 O ATOM 476 OD2 ASP A 32 37.694 31.167 18.455 1.00 25.43 O ATOM 0 H ASP A 32 38.540 30.756 14.756 1.00 73.11 H new ATOM 0 HA ASP A 32 37.885 33.331 15.474 1.00 40.21 H new ATOM 0 HB2 ASP A 32 39.389 31.058 16.611 1.00 24.33 H new ATOM 0 HB3 ASP A 32 39.914 32.610 17.234 1.00 24.33 H new ATOM 481 N PRO A 33 39.932 34.884 15.545 1.00 45.22 N ATOM 482 CA PRO A 33 40.968 35.883 15.264 1.00 61.13 C ATOM 483 C PRO A 33 42.310 35.518 15.889 1.00 1.21 C ATOM 484 O PRO A 33 43.350 35.594 15.235 1.00 30.34 O ATOM 485 CB PRO A 33 40.411 37.160 15.899 1.00 64.51 C ATOM 486 CG PRO A 33 39.496 36.681 16.972 1.00 23.45 C ATOM 487 CD PRO A 33 38.905 35.393 16.469 1.00 52.14 C ATOM 0 HA PRO A 33 41.168 35.974 14.196 1.00 61.13 H new ATOM 0 HB2 PRO A 33 41.209 37.780 16.307 1.00 64.51 H new ATOM 0 HB3 PRO A 33 39.879 37.767 15.166 1.00 64.51 H new ATOM 0 HG2 PRO A 33 40.037 36.524 17.905 1.00 23.45 H new ATOM 0 HG3 PRO A 33 38.716 37.415 17.176 1.00 23.45 H new ATOM 0 HD2 PRO A 33 38.715 34.693 17.283 1.00 52.14 H new ATOM 0 HD3 PRO A 33 37.954 35.558 15.962 1.00 52.14 H new ATOM 495 N GLN A 34 42.279 35.123 17.158 1.00 74.44 N ATOM 496 CA GLN A 34 43.494 34.747 17.870 1.00 32.54 C ATOM 497 C GLN A 34 44.275 33.691 17.095 1.00 32.52 C ATOM 498 O GLN A 34 45.497 33.594 17.216 1.00 75.01 O ATOM 499 CB GLN A 34 43.150 34.222 19.266 1.00 63.04 C ATOM 500 CG GLN A 34 42.677 35.304 20.223 1.00 62.11 C ATOM 501 CD GLN A 34 43.549 35.412 21.458 1.00 3.32 C ATOM 502 OE1 GLN A 34 43.972 36.504 21.840 1.00 62.12 O ATOM 503 NE2 GLN A 34 43.823 34.278 22.091 1.00 24.51 N ATOM 0 H GLN A 34 41.426 35.055 17.713 1.00 74.44 H new ATOM 0 HA GLN A 34 44.118 35.635 17.967 1.00 32.54 H new ATOM 0 HB2 GLN A 34 42.374 33.462 19.178 1.00 63.04 H new ATOM 0 HB3 GLN A 34 44.028 33.734 19.688 1.00 63.04 H new ATOM 0 HG2 GLN A 34 42.667 36.263 19.705 1.00 62.11 H new ATOM 0 HG3 GLN A 34 41.651 35.094 20.525 1.00 62.11 H new ATOM 0 HE21 GLN A 34 43.452 33.395 21.740 1.00 24.51 H new ATOM 0 HE22 GLN A 34 44.405 34.289 22.929 1.00 24.51 H new ATOM 512 N HIS A 35 43.562 32.900 16.299 1.00 32.23 N ATOM 513 CA HIS A 35 44.189 31.850 15.504 1.00 54.12 C ATOM 514 C HIS A 35 45.351 32.408 14.688 1.00 24.33 C ATOM 515 O HIS A 35 46.375 31.746 14.517 1.00 62.15 O ATOM 516 CB HIS A 35 43.162 31.204 14.574 1.00 74.14 C ATOM 517 CG HIS A 35 43.255 29.710 14.524 1.00 70.11 C ATOM 518 ND1 HIS A 35 42.244 28.908 14.038 1.00 52.43 N ATOM 519 CD2 HIS A 35 44.249 28.872 14.902 1.00 74.15 C ATOM 520 CE1 HIS A 35 42.611 27.642 14.120 1.00 34.01 C ATOM 521 NE2 HIS A 35 43.824 27.593 14.641 1.00 75.54 N ATOM 0 H HIS A 35 42.550 32.966 16.188 1.00 32.23 H new ATOM 0 HA HIS A 35 44.577 31.094 16.186 1.00 54.12 H new ATOM 0 HB2 HIS A 35 42.161 31.487 14.900 1.00 74.14 H new ATOM 0 HB3 HIS A 35 43.294 31.602 13.568 1.00 74.14 H new ATOM 0 HD2 HIS A 35 45.199 29.157 15.329 1.00 74.15 H new ATOM 0 HE1 HIS A 35 42.020 26.792 13.813 1.00 34.01 H new ATOM 0 HE2 HIS A 35 44.358 26.743 14.820 1.00 75.54 H new ATOM 529 N ARG A 36 45.185 33.628 14.188 1.00 65.43 N ATOM 530 CA ARG A 36 46.220 34.273 13.389 1.00 63.33 C ATOM 531 C ARG A 36 47.466 34.542 14.228 1.00 62.25 C ATOM 532 O ARG A 36 48.591 34.406 13.747 1.00 64.11 O ATOM 533 CB ARG A 36 45.696 35.584 12.799 1.00 23.43 C ATOM 534 CG ARG A 36 44.665 35.388 11.700 1.00 31.12 C ATOM 535 CD ARG A 36 44.166 36.719 11.161 1.00 11.40 C ATOM 536 NE ARG A 36 42.783 36.983 11.549 1.00 52.24 N ATOM 537 CZ ARG A 36 42.030 37.924 10.990 1.00 74.12 C ATOM 538 NH1 ARG A 36 42.523 38.686 10.024 1.00 62.14 N ATOM 539 NH2 ARG A 36 40.780 38.103 11.397 1.00 55.41 N ATOM 0 H ARG A 36 44.344 34.189 14.322 1.00 65.43 H new ATOM 0 HA ARG A 36 46.489 33.599 12.576 1.00 63.33 H new ATOM 0 HB2 ARG A 36 45.255 36.181 13.597 1.00 23.43 H new ATOM 0 HB3 ARG A 36 46.535 36.154 12.401 1.00 23.43 H new ATOM 0 HG2 ARG A 36 45.103 34.807 10.888 1.00 31.12 H new ATOM 0 HG3 ARG A 36 43.824 34.813 12.087 1.00 31.12 H new ATOM 0 HD2 ARG A 36 44.805 37.522 11.529 1.00 11.40 H new ATOM 0 HD3 ARG A 36 44.244 36.722 10.074 1.00 11.40 H new ATOM 0 HE ARG A 36 42.373 36.414 12.290 1.00 52.24 H new ATOM 0 HH11 ARG A 36 43.483 38.551 9.708 1.00 62.14 H new ATOM 0 HH12 ARG A 36 41.942 39.408 9.597 1.00 62.14 H new ATOM 0 HH21 ARG A 36 40.397 37.518 12.139 1.00 55.41 H new ATOM 0 HH22 ARG A 36 40.202 38.826 10.967 1.00 55.41 H new ATOM 553 N ARG A 37 47.257 34.925 15.483 1.00 73.51 N ATOM 554 CA ARG A 37 48.362 35.214 16.388 1.00 44.42 C ATOM 555 C ARG A 37 49.068 33.930 16.813 1.00 44.15 C ATOM 556 O ARG A 37 50.275 33.924 17.057 1.00 20.42 O ATOM 557 CB ARG A 37 47.856 35.963 17.622 1.00 23.12 C ATOM 558 CG ARG A 37 47.320 37.352 17.315 1.00 21.41 C ATOM 559 CD ARG A 37 47.765 38.364 18.359 1.00 35.13 C ATOM 560 NE ARG A 37 47.181 39.682 18.126 1.00 4.44 N ATOM 561 CZ ARG A 37 47.567 40.494 17.149 1.00 44.45 C ATOM 562 NH1 ARG A 37 48.531 40.125 16.317 1.00 64.52 N ATOM 563 NH2 ARG A 37 46.988 41.679 17.001 1.00 43.22 N ATOM 0 H ARG A 37 46.332 35.042 15.896 1.00 73.51 H new ATOM 0 HA ARG A 37 49.077 35.843 15.858 1.00 44.42 H new ATOM 0 HB2 ARG A 37 47.069 35.376 18.096 1.00 23.12 H new ATOM 0 HB3 ARG A 37 48.669 36.048 18.344 1.00 23.12 H new ATOM 0 HG2 ARG A 37 47.666 37.667 16.331 1.00 21.41 H new ATOM 0 HG3 ARG A 37 46.231 37.323 17.276 1.00 21.41 H new ATOM 0 HD2 ARG A 37 47.480 38.011 19.350 1.00 35.13 H new ATOM 0 HD3 ARG A 37 48.852 38.442 18.348 1.00 35.13 H new ATOM 0 HE ARG A 37 46.436 39.996 18.748 1.00 4.44 H new ATOM 0 HH11 ARG A 37 48.978 39.215 16.426 1.00 64.52 H new ATOM 0 HH12 ARG A 37 48.825 40.751 15.567 1.00 64.52 H new ATOM 0 HH21 ARG A 37 46.245 41.967 17.638 1.00 43.22 H new ATOM 0 HH22 ARG A 37 47.286 42.302 16.250 1.00 43.22 H new ATOM 577 N LYS A 38 48.308 32.844 16.899 1.00 61.14 N ATOM 578 CA LYS A 38 48.859 31.553 17.293 1.00 62.22 C ATOM 579 C LYS A 38 49.480 30.838 16.097 1.00 52.02 C ATOM 580 O LYS A 38 50.334 29.965 16.257 1.00 50.11 O ATOM 581 CB LYS A 38 47.768 30.678 17.914 1.00 62.52 C ATOM 582 CG LYS A 38 47.628 30.854 19.416 1.00 42.12 C ATOM 583 CD LYS A 38 46.843 32.109 19.759 1.00 22.11 C ATOM 584 CE LYS A 38 46.906 32.416 21.247 1.00 5.43 C ATOM 585 NZ LYS A 38 47.578 33.718 21.517 1.00 54.23 N ATOM 0 H LYS A 38 47.307 32.832 16.701 1.00 61.14 H new ATOM 0 HA LYS A 38 49.639 31.730 18.033 1.00 62.22 H new ATOM 0 HB2 LYS A 38 46.815 30.909 17.439 1.00 62.52 H new ATOM 0 HB3 LYS A 38 47.986 29.632 17.698 1.00 62.52 H new ATOM 0 HG2 LYS A 38 47.128 29.983 19.840 1.00 42.12 H new ATOM 0 HG3 LYS A 38 48.617 30.907 19.871 1.00 42.12 H new ATOM 0 HD2 LYS A 38 47.240 32.953 19.195 1.00 22.11 H new ATOM 0 HD3 LYS A 38 45.804 31.984 19.456 1.00 22.11 H new ATOM 0 HE2 LYS A 38 45.896 32.437 21.657 1.00 5.43 H new ATOM 0 HE3 LYS A 38 47.442 31.617 21.760 1.00 5.43 H new ATOM 0 HZ1 LYS A 38 47.601 33.891 22.542 1.00 54.23 H new ATOM 0 HZ2 LYS A 38 48.550 33.690 21.149 1.00 54.23 H new ATOM 0 HZ3 LYS A 38 47.053 34.484 21.049 1.00 54.23 H new ATOM 599 N LEU A 39 49.047 31.214 14.899 1.00 55.23 N ATOM 600 CA LEU A 39 49.561 30.610 13.675 1.00 60.14 C ATOM 601 C LEU A 39 50.791 31.359 13.173 1.00 25.10 C ATOM 602 O LEU A 39 51.611 30.806 12.438 1.00 3.33 O ATOM 603 CB LEU A 39 48.479 30.601 12.593 1.00 2.11 C ATOM 604 CG LEU A 39 48.691 29.619 11.440 1.00 50.40 C ATOM 605 CD1 LEU A 39 48.246 28.221 11.841 1.00 44.33 C ATOM 606 CD2 LEU A 39 47.942 30.084 10.200 1.00 50.25 C ATOM 0 H LEU A 39 48.341 31.935 14.749 1.00 55.23 H new ATOM 0 HA LEU A 39 49.850 29.583 13.900 1.00 60.14 H new ATOM 0 HB2 LEU A 39 47.523 30.375 13.065 1.00 2.11 H new ATOM 0 HB3 LEU A 39 48.400 31.606 12.178 1.00 2.11 H new ATOM 0 HG LEU A 39 49.755 29.586 11.207 1.00 50.40 H new ATOM 0 HD11 LEU A 39 48.404 27.536 11.008 1.00 44.33 H new ATOM 0 HD12 LEU A 39 48.827 27.887 12.701 1.00 44.33 H new ATOM 0 HD13 LEU A 39 47.188 28.237 12.102 1.00 44.33 H new ATOM 0 HD21 LEU A 39 48.104 29.374 9.389 1.00 50.25 H new ATOM 0 HD22 LEU A 39 46.876 30.146 10.421 1.00 50.25 H new ATOM 0 HD23 LEU A 39 48.308 31.066 9.900 1.00 50.25 H new ATOM 618 N LEU A 40 50.916 32.619 13.576 1.00 73.40 N ATOM 619 CA LEU A 40 52.048 33.444 13.170 1.00 70.25 C ATOM 620 C LEU A 40 53.324 33.006 13.881 1.00 0.35 C ATOM 621 O LEU A 40 54.365 32.823 13.252 1.00 61.15 O ATOM 622 CB LEU A 40 51.764 34.917 13.467 1.00 33.04 C ATOM 623 CG LEU A 40 52.816 35.915 12.984 1.00 65.11 C ATOM 624 CD1 LEU A 40 52.902 35.906 11.466 1.00 45.45 C ATOM 625 CD2 LEU A 40 52.500 37.313 13.494 1.00 1.22 C ATOM 0 H LEU A 40 50.247 33.091 14.184 1.00 73.40 H new ATOM 0 HA LEU A 40 52.191 33.318 12.097 1.00 70.25 H new ATOM 0 HB2 LEU A 40 50.808 35.180 13.014 1.00 33.04 H new ATOM 0 HB3 LEU A 40 51.649 35.034 14.545 1.00 33.04 H new ATOM 0 HG LEU A 40 53.784 35.615 13.384 1.00 65.11 H new ATOM 0 HD11 LEU A 40 53.656 36.623 11.140 1.00 45.45 H new ATOM 0 HD12 LEU A 40 53.177 34.909 11.123 1.00 45.45 H new ATOM 0 HD13 LEU A 40 51.935 36.180 11.045 1.00 45.45 H new ATOM 0 HD21 LEU A 40 53.260 38.010 13.140 1.00 1.22 H new ATOM 0 HD22 LEU A 40 51.523 37.623 13.124 1.00 1.22 H new ATOM 0 HD23 LEU A 40 52.491 37.309 14.584 1.00 1.22 H new ATOM 637 N GLN A 41 53.234 32.839 15.197 1.00 50.20 N ATOM 638 CA GLN A 41 54.381 32.421 15.994 1.00 44.52 C ATOM 639 C GLN A 41 54.760 30.976 15.687 1.00 44.54 C ATOM 640 O GLN A 41 55.908 30.573 15.872 1.00 60.20 O ATOM 641 CB GLN A 41 54.077 32.575 17.485 1.00 52.41 C ATOM 642 CG GLN A 41 53.999 34.023 17.944 1.00 62.52 C ATOM 643 CD GLN A 41 55.202 34.439 18.768 1.00 74.23 C ATOM 644 OE1 GLN A 41 55.448 33.897 19.846 1.00 72.13 O ATOM 645 NE2 GLN A 41 55.959 35.406 18.264 1.00 52.24 N ATOM 0 H GLN A 41 52.379 32.987 15.733 1.00 50.20 H new ATOM 0 HA GLN A 41 55.224 33.062 15.735 1.00 44.52 H new ATOM 0 HB2 GLN A 41 53.131 32.081 17.707 1.00 52.41 H new ATOM 0 HB3 GLN A 41 54.848 32.061 18.059 1.00 52.41 H new ATOM 0 HG2 GLN A 41 53.918 34.673 17.073 1.00 62.52 H new ATOM 0 HG3 GLN A 41 53.093 34.165 18.533 1.00 62.52 H new ATOM 0 HE21 GLN A 41 55.718 35.827 17.367 1.00 52.24 H new ATOM 0 HE22 GLN A 41 56.782 35.728 18.774 1.00 52.24 H new ATOM 654 N ALA A 42 53.788 30.202 15.216 1.00 1.14 N ATOM 655 CA ALA A 42 54.020 28.802 14.882 1.00 3.51 C ATOM 656 C ALA A 42 54.530 28.657 13.452 1.00 32.12 C ATOM 657 O ALA A 42 55.268 27.724 13.138 1.00 31.54 O ATOM 658 CB ALA A 42 52.745 27.995 15.075 1.00 41.22 C ATOM 0 H ALA A 42 52.832 30.521 15.057 1.00 1.14 H new ATOM 0 HA ALA A 42 54.786 28.415 15.554 1.00 3.51 H new ATOM 0 HB1 ALA A 42 52.933 26.952 14.822 1.00 41.22 H new ATOM 0 HB2 ALA A 42 52.424 28.064 16.114 1.00 41.22 H new ATOM 0 HB3 ALA A 42 51.963 28.390 14.427 1.00 41.22 H new ATOM 664 N ALA A 43 54.130 29.585 12.589 1.00 4.32 N ATOM 665 CA ALA A 43 54.548 29.561 11.193 1.00 60.51 C ATOM 666 C ALA A 43 55.917 30.208 11.018 1.00 45.11 C ATOM 667 O ALA A 43 56.616 29.950 10.038 1.00 70.34 O ATOM 668 CB ALA A 43 53.516 30.260 10.321 1.00 51.11 C ATOM 0 H ALA A 43 53.517 30.363 12.832 1.00 4.32 H new ATOM 0 HA ALA A 43 54.626 28.520 10.881 1.00 60.51 H new ATOM 0 HB1 ALA A 43 53.841 30.235 9.281 1.00 51.11 H new ATOM 0 HB2 ALA A 43 52.557 29.751 10.414 1.00 51.11 H new ATOM 0 HB3 ALA A 43 53.410 31.296 10.643 1.00 51.11 H new ATOM 674 N ARG A 44 56.295 31.051 11.974 1.00 71.13 N ATOM 675 CA ARG A 44 57.580 31.737 11.924 1.00 63.15 C ATOM 676 C ARG A 44 58.731 30.748 12.085 1.00 60.10 C ATOM 677 O ARG A 44 59.769 30.922 11.448 1.00 53.11 O ATOM 678 CB ARG A 44 57.655 32.805 13.016 1.00 41.53 C ATOM 679 CG ARG A 44 58.340 34.086 12.568 1.00 3.45 C ATOM 680 CD ARG A 44 58.397 35.109 13.692 1.00 13.52 C ATOM 681 NE ARG A 44 59.729 35.201 14.283 1.00 62.22 N ATOM 682 CZ ARG A 44 59.985 35.828 15.426 1.00 62.15 C ATOM 683 NH1 ARG A 44 59.005 36.416 16.097 1.00 34.52 N ATOM 684 NH2 ARG A 44 61.224 35.868 15.899 1.00 62.22 N ATOM 0 H ARG A 44 55.729 31.275 12.793 1.00 71.13 H new ATOM 0 HA ARG A 44 57.669 32.217 10.949 1.00 63.15 H new ATOM 0 HB2 ARG A 44 56.645 33.041 13.352 1.00 41.53 H new ATOM 0 HB3 ARG A 44 58.189 32.398 13.874 1.00 41.53 H new ATOM 0 HG2 ARG A 44 59.351 33.860 12.229 1.00 3.45 H new ATOM 0 HG3 ARG A 44 57.805 34.508 11.717 1.00 3.45 H new ATOM 0 HD2 ARG A 44 58.103 36.086 13.308 1.00 13.52 H new ATOM 0 HD3 ARG A 44 57.676 34.840 14.464 1.00 13.52 H new ATOM 0 HE ARG A 44 60.506 34.759 13.791 1.00 62.22 H new ATOM 0 HH11 ARG A 44 58.051 36.388 15.736 1.00 34.52 H new ATOM 0 HH12 ARG A 44 59.204 36.897 16.974 1.00 34.52 H new ATOM 0 HH21 ARG A 44 61.981 35.417 15.385 1.00 62.22 H new ATOM 0 HH22 ARG A 44 61.420 36.350 16.777 1.00 62.22 H new