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= 0.00167 USER MOD Single : A 18 ASN : amide:sc= 0.0231 X(o=0.023,f=0) USER MOD Single : A 20 MET CE :methyl -175:sc= 0 (180deg=-0.0176) 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= -0.0671 K(o=-0.067,f=-1.5!) USER MOD Single : A 35 HIS : no HE2:sc= -0.33 K(o=-0.33,f=-2.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0711 X(o=-0.071,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.441 17.009 11.371 1.00 60.52 N ATOM 196 CA PHE A 14 16.062 17.189 12.678 1.00 70.02 C ATOM 197 C PHE A 14 17.583 17.190 12.562 1.00 64.53 C ATOM 198 O PHE A 14 18.279 17.816 13.363 1.00 55.23 O ATOM 199 CB PHE A 14 15.613 16.084 13.636 1.00 12.23 C ATOM 200 CG PHE A 14 16.350 16.089 14.945 1.00 41.41 C ATOM 201 CD1 PHE A 14 16.480 17.258 15.677 1.00 14.45 C ATOM 202 CD2 PHE A 14 16.913 14.925 15.443 1.00 42.54 C ATOM 203 CE1 PHE A 14 17.158 17.266 16.881 1.00 3.04 C ATOM 204 CE2 PHE A 14 17.593 14.927 16.646 1.00 32.13 C ATOM 205 CZ PHE A 14 17.714 16.099 17.367 1.00 25.30 C ATOM 0 HA PHE A 14 15.745 18.154 13.073 1.00 70.02 H new ATOM 0 HB2 PHE A 14 14.546 16.193 13.829 1.00 12.23 H new ATOM 0 HB3 PHE A 14 15.753 15.117 13.153 1.00 12.23 H new ATOM 0 HD1 PHE A 14 16.046 18.173 15.302 1.00 14.45 H new ATOM 0 HD2 PHE A 14 16.819 14.005 14.884 1.00 42.54 H new ATOM 0 HE1 PHE A 14 17.253 18.184 17.442 1.00 3.04 H new ATOM 0 HE2 PHE A 14 18.029 14.013 17.022 1.00 32.13 H new ATOM 0 HZ PHE A 14 18.242 16.103 18.309 1.00 25.30 H new ATOM 215 N LEU A 15 18.094 16.483 11.560 1.00 64.32 N ATOM 216 CA LEU A 15 19.534 16.400 11.338 1.00 52.24 C ATOM 217 C LEU A 15 20.104 17.761 10.951 1.00 41.00 C ATOM 218 O LEU A 15 21.214 18.116 11.347 1.00 73.35 O ATOM 219 CB LEU A 15 19.843 15.376 10.245 1.00 62.43 C ATOM 220 CG LEU A 15 20.591 14.120 10.694 1.00 5.10 C ATOM 221 CD1 LEU A 15 21.936 14.489 11.302 1.00 71.21 C ATOM 222 CD2 LEU A 15 19.754 13.327 11.687 1.00 5.22 C ATOM 0 H LEU A 15 17.533 15.959 10.888 1.00 64.32 H new ATOM 0 HA LEU A 15 20.003 16.081 12.269 1.00 52.24 H new ATOM 0 HB2 LEU A 15 18.903 15.070 9.785 1.00 62.43 H new ATOM 0 HB3 LEU A 15 20.431 15.868 9.470 1.00 62.43 H new ATOM 0 HG LEU A 15 20.770 13.494 9.820 1.00 5.10 H new ATOM 0 HD11 LEU A 15 22.454 13.583 11.616 1.00 71.21 H new ATOM 0 HD12 LEU A 15 22.539 15.014 10.561 1.00 71.21 H new ATOM 0 HD13 LEU A 15 21.780 15.135 12.166 1.00 71.21 H new ATOM 0 HD21 LEU A 15 20.302 12.437 11.996 1.00 5.22 H new ATOM 0 HD22 LEU A 15 19.544 13.944 12.560 1.00 5.22 H new ATOM 0 HD23 LEU A 15 18.816 13.031 11.217 1.00 5.22 H new ATOM 234 N GLY A 16 19.335 18.521 10.176 1.00 24.23 N ATOM 235 CA GLY A 16 19.780 19.835 9.751 1.00 40.11 C ATOM 236 C GLY A 16 20.108 20.743 10.920 1.00 74.21 C ATOM 237 O GLY A 16 21.239 21.210 11.054 1.00 55.02 O ATOM 0 H GLY A 16 18.413 18.250 9.835 1.00 24.23 H new ATOM 0 HA2 GLY A 16 20.661 19.730 9.119 1.00 40.11 H new ATOM 0 HA3 GLY A 16 19.004 20.298 9.142 1.00 40.11 H new ATOM 241 N SER A 17 19.115 20.995 11.768 1.00 64.33 N ATOM 242 CA SER A 17 19.302 21.857 12.928 1.00 2.35 C ATOM 243 C SER A 17 20.491 21.394 13.764 1.00 24.41 C ATOM 244 O SER A 17 21.147 22.195 14.429 1.00 34.32 O ATOM 245 CB SER A 17 18.036 21.874 13.787 1.00 22.53 C ATOM 246 OG SER A 17 16.885 22.102 12.994 1.00 74.12 O ATOM 0 H SER A 17 18.174 20.614 11.673 1.00 64.33 H new ATOM 0 HA SER A 17 19.503 22.867 12.570 1.00 2.35 H new ATOM 0 HB2 SER A 17 17.937 20.924 14.313 1.00 22.53 H new ATOM 0 HB3 SER A 17 18.118 22.652 14.546 1.00 22.53 H new ATOM 0 HG SER A 17 16.089 22.107 13.566 1.00 74.12 H new ATOM 252 N ASN A 18 20.764 20.093 13.724 1.00 15.21 N ATOM 253 CA ASN A 18 21.873 19.521 14.478 1.00 43.12 C ATOM 254 C ASN A 18 23.204 19.807 13.788 1.00 31.12 C ATOM 255 O ASN A 18 24.178 20.197 14.432 1.00 51.52 O ATOM 256 CB ASN A 18 21.683 18.011 14.639 1.00 43.45 C ATOM 257 CG ASN A 18 21.889 17.552 16.069 1.00 63.20 C ATOM 258 OD1 ASN A 18 22.976 17.697 16.629 1.00 50.00 O ATOM 259 ND2 ASN A 18 20.843 16.993 16.667 1.00 4.52 N ATOM 0 H ASN A 18 20.232 19.416 13.177 1.00 15.21 H new ATOM 0 HA ASN A 18 21.888 19.985 15.464 1.00 43.12 H new ATOM 0 HB2 ASN A 18 20.680 17.737 14.313 1.00 43.45 H new ATOM 0 HB3 ASN A 18 22.383 17.488 13.988 1.00 43.45 H new ATOM 0 HD21 ASN A 18 20.922 16.663 17.629 1.00 4.52 H new ATOM 0 HD22 ASN A 18 19.961 16.893 16.164 1.00 4.52 H new ATOM 266 N VAL A 19 23.237 19.610 12.474 1.00 64.20 N ATOM 267 CA VAL A 19 24.447 19.848 11.696 1.00 62.21 C ATOM 268 C VAL A 19 24.865 21.313 11.763 1.00 33.52 C ATOM 269 O VAL A 19 26.033 21.645 11.564 1.00 13.21 O ATOM 270 CB VAL A 19 24.254 19.448 10.221 1.00 32.21 C ATOM 271 CG1 VAL A 19 25.514 19.735 9.420 1.00 45.31 C ATOM 272 CG2 VAL A 19 23.867 17.980 10.114 1.00 41.52 C ATOM 0 H VAL A 19 22.440 19.286 11.926 1.00 64.20 H new ATOM 0 HA VAL A 19 25.231 19.229 12.133 1.00 62.21 H new ATOM 0 HB VAL A 19 23.444 20.046 9.804 1.00 32.21 H new ATOM 0 HG11 VAL A 19 25.358 19.446 8.381 1.00 45.31 H new ATOM 0 HG12 VAL A 19 25.742 20.800 9.470 1.00 45.31 H new ATOM 0 HG13 VAL A 19 26.346 19.166 9.834 1.00 45.31 H new ATOM 0 HG21 VAL A 19 23.735 17.714 9.065 1.00 41.52 H new ATOM 0 HG22 VAL A 19 24.654 17.364 10.548 1.00 41.52 H new ATOM 0 HG23 VAL A 19 22.935 17.809 10.652 1.00 41.52 H new ATOM 282 N MET A 20 23.902 22.184 12.046 1.00 40.12 N ATOM 283 CA MET A 20 24.170 23.614 12.141 1.00 5.33 C ATOM 284 C MET A 20 24.714 23.975 13.520 1.00 32.43 C ATOM 285 O MET A 20 25.614 24.804 13.645 1.00 51.34 O ATOM 286 CB MET A 20 22.898 24.414 11.857 1.00 75.11 C ATOM 287 CG MET A 20 23.104 25.919 11.897 1.00 11.43 C ATOM 288 SD MET A 20 21.571 26.823 12.191 1.00 24.23 S ATOM 289 CE MET A 20 20.631 26.378 10.733 1.00 43.41 C ATOM 0 H MET A 20 22.930 21.925 12.213 1.00 40.12 H new ATOM 0 HA MET A 20 24.923 23.867 11.395 1.00 5.33 H new ATOM 0 HB2 MET A 20 22.514 24.134 10.876 1.00 75.11 H new ATOM 0 HB3 MET A 20 22.136 24.140 12.587 1.00 75.11 H new ATOM 0 HG2 MET A 20 23.821 26.163 12.681 1.00 11.43 H new ATOM 0 HG3 MET A 20 23.540 26.247 10.953 1.00 11.43 H new ATOM 0 HE1 MET A 20 19.691 26.930 10.724 1.00 43.41 H new ATOM 0 HE2 MET A 20 21.206 26.625 9.840 1.00 43.41 H new ATOM 0 HE3 MET A 20 20.423 25.308 10.746 1.00 43.41 H new ATOM 299 N GLU A 21 24.161 23.346 14.552 1.00 34.55 N ATOM 300 CA GLU A 21 24.590 23.602 15.922 1.00 3.01 C ATOM 301 C GLU A 21 26.015 23.104 16.148 1.00 40.14 C ATOM 302 O GLU A 21 26.760 23.666 16.950 1.00 54.31 O ATOM 303 CB GLU A 21 23.640 22.927 16.913 1.00 13.33 C ATOM 304 CG GLU A 21 24.090 23.038 18.360 1.00 22.22 C ATOM 305 CD GLU A 21 24.037 24.461 18.881 1.00 72.02 C ATOM 306 OE1 GLU A 21 22.937 24.912 19.264 1.00 44.55 O ATOM 307 OE2 GLU A 21 25.096 25.123 18.906 1.00 54.04 O ATOM 0 H GLU A 21 23.415 22.656 14.466 1.00 34.55 H new ATOM 0 HA GLU A 21 24.569 24.679 16.086 1.00 3.01 H new ATOM 0 HB2 GLU A 21 22.650 23.372 16.814 1.00 13.33 H new ATOM 0 HB3 GLU A 21 23.544 21.873 16.651 1.00 13.33 H new ATOM 0 HG2 GLU A 21 23.459 22.404 18.982 1.00 22.22 H new ATOM 0 HG3 GLU A 21 25.108 22.660 18.450 1.00 22.22 H new ATOM 314 N GLU A 22 26.386 22.046 15.434 1.00 73.41 N ATOM 315 CA GLU A 22 27.720 21.471 15.557 1.00 3.24 C ATOM 316 C GLU A 22 28.742 22.297 14.781 1.00 0.12 C ATOM 317 O GLU A 22 29.891 22.434 15.200 1.00 30.12 O ATOM 318 CB GLU A 22 27.727 20.027 15.053 1.00 74.42 C ATOM 319 CG GLU A 22 27.304 19.887 13.600 1.00 12.51 C ATOM 320 CD GLU A 22 27.398 18.459 13.099 1.00 4.42 C ATOM 321 OE1 GLU A 22 27.140 17.533 13.896 1.00 1.45 O ATOM 322 OE2 GLU A 22 27.731 18.268 11.911 1.00 72.40 O ATOM 0 H GLU A 22 25.781 21.570 14.764 1.00 73.41 H new ATOM 0 HA GLU A 22 27.995 21.481 16.612 1.00 3.24 H new ATOM 0 HB2 GLU A 22 28.729 19.614 15.172 1.00 74.42 H new ATOM 0 HB3 GLU A 22 27.060 19.431 15.676 1.00 74.42 H new ATOM 0 HG2 GLU A 22 26.279 20.240 13.489 1.00 12.51 H new ATOM 0 HG3 GLU A 22 27.931 20.527 12.980 1.00 12.51 H new ATOM 329 N GLN A 23 28.314 22.844 13.648 1.00 11.21 N ATOM 330 CA GLN A 23 29.192 23.655 12.813 1.00 54.33 C ATOM 331 C GLN A 23 29.221 25.101 13.297 1.00 12.20 C ATOM 332 O GLN A 23 30.114 25.869 12.937 1.00 32.34 O ATOM 333 CB GLN A 23 28.734 23.603 11.354 1.00 30.20 C ATOM 334 CG GLN A 23 29.837 23.210 10.384 1.00 33.32 C ATOM 335 CD GLN A 23 29.539 23.633 8.959 1.00 32.33 C ATOM 336 OE1 GLN A 23 30.180 24.536 8.421 1.00 73.23 O ATOM 337 NE2 GLN A 23 28.562 22.981 8.340 1.00 71.42 N ATOM 0 H GLN A 23 27.366 22.740 13.287 1.00 11.21 H new ATOM 0 HA GLN A 23 30.200 23.246 12.886 1.00 54.33 H new ATOM 0 HB2 GLN A 23 27.913 22.892 11.265 1.00 30.20 H new ATOM 0 HB3 GLN A 23 28.342 24.580 11.070 1.00 30.20 H new ATOM 0 HG2 GLN A 23 30.776 23.662 10.704 1.00 33.32 H new ATOM 0 HG3 GLN A 23 29.976 22.129 10.417 1.00 33.32 H new ATOM 0 HE21 GLN A 23 28.057 22.239 8.825 1.00 71.42 H new ATOM 0 HE22 GLN A 23 28.316 23.222 7.380 1.00 71.42 H new ATOM 346 N ASP A 24 28.239 25.466 14.114 1.00 51.00 N ATOM 347 CA ASP A 24 28.152 26.820 14.648 1.00 3.15 C ATOM 348 C ASP A 24 28.923 26.937 15.960 1.00 33.10 C ATOM 349 O ASP A 24 29.301 28.033 16.375 1.00 51.32 O ATOM 350 CB ASP A 24 26.690 27.213 14.865 1.00 42.44 C ATOM 351 CG ASP A 24 26.531 28.680 15.213 1.00 13.24 C ATOM 352 OD1 ASP A 24 27.492 29.449 15.000 1.00 31.04 O ATOM 353 OD2 ASP A 24 25.445 29.060 15.698 1.00 34.55 O ATOM 0 H ASP A 24 27.492 24.843 14.421 1.00 51.00 H new ATOM 0 HA ASP A 24 28.599 27.500 13.922 1.00 3.15 H new ATOM 0 HB2 ASP A 24 26.120 26.993 13.963 1.00 42.44 H new ATOM 0 HB3 ASP A 24 26.268 26.605 15.665 1.00 42.44 H new ATOM 358 N LEU A 25 29.151 25.801 16.609 1.00 31.42 N ATOM 359 CA LEU A 25 29.876 25.775 17.875 1.00 35.11 C ATOM 360 C LEU A 25 31.361 25.516 17.647 1.00 44.41 C ATOM 361 O LEU A 25 32.199 25.880 18.473 1.00 52.34 O ATOM 362 CB LEU A 25 29.295 24.700 18.796 1.00 12.40 C ATOM 363 CG LEU A 25 29.870 23.293 18.632 1.00 52.14 C ATOM 364 CD1 LEU A 25 31.081 23.103 19.532 1.00 73.33 C ATOM 365 CD2 LEU A 25 28.809 22.245 18.933 1.00 33.20 C ATOM 0 H LEU A 25 28.844 24.886 16.280 1.00 31.42 H new ATOM 0 HA LEU A 25 29.765 26.750 18.349 1.00 35.11 H new ATOM 0 HB2 LEU A 25 29.446 25.014 19.829 1.00 12.40 H new ATOM 0 HB3 LEU A 25 28.219 24.652 18.632 1.00 12.40 H new ATOM 0 HG LEU A 25 30.190 23.170 17.597 1.00 52.14 H new ATOM 0 HD11 LEU A 25 31.477 22.096 19.402 1.00 73.33 H new ATOM 0 HD12 LEU A 25 31.848 23.831 19.268 1.00 73.33 H new ATOM 0 HD13 LEU A 25 30.787 23.246 20.572 1.00 73.33 H new ATOM 0 HD21 LEU A 25 29.236 21.250 18.811 1.00 33.20 H new ATOM 0 HD22 LEU A 25 28.458 22.366 19.958 1.00 33.20 H new ATOM 0 HD23 LEU A 25 27.972 22.367 18.246 1.00 33.20 H new ATOM 377 N ARG A 26 31.681 24.888 16.520 1.00 21.24 N ATOM 378 CA ARG A 26 33.066 24.582 16.183 1.00 21.30 C ATOM 379 C ARG A 26 33.680 25.697 15.341 1.00 74.51 C ATOM 380 O ARG A 26 34.881 25.955 15.416 1.00 11.41 O ATOM 381 CB ARG A 26 33.148 23.254 15.428 1.00 32.30 C ATOM 382 CG ARG A 26 32.849 23.378 13.943 1.00 52.10 C ATOM 383 CD ARG A 26 32.919 22.028 13.246 1.00 54.42 C ATOM 384 NE ARG A 26 32.536 22.119 11.839 1.00 23.41 N ATOM 385 CZ ARG A 26 33.364 22.509 10.876 1.00 30.22 C ATOM 386 NH1 ARG A 26 34.614 22.843 11.167 1.00 73.33 N ATOM 387 NH2 ARG A 26 32.942 22.565 9.619 1.00 0.04 N ATOM 0 H ARG A 26 31.000 24.581 15.825 1.00 21.24 H new ATOM 0 HA ARG A 26 33.630 24.499 17.112 1.00 21.30 H new ATOM 0 HB2 ARG A 26 34.146 22.835 15.555 1.00 32.30 H new ATOM 0 HB3 ARG A 26 32.447 22.549 15.874 1.00 32.30 H new ATOM 0 HG2 ARG A 26 31.857 23.809 13.805 1.00 52.10 H new ATOM 0 HG3 ARG A 26 33.561 24.063 13.483 1.00 52.10 H new ATOM 0 HD2 ARG A 26 33.932 21.633 13.321 1.00 54.42 H new ATOM 0 HD3 ARG A 26 32.263 21.322 13.756 1.00 54.42 H new ATOM 0 HE ARG A 26 31.581 21.870 11.582 1.00 23.41 H new ATOM 0 HH11 ARG A 26 34.942 22.801 12.132 1.00 73.33 H new ATOM 0 HH12 ARG A 26 35.248 23.142 10.426 1.00 73.33 H new ATOM 0 HH21 ARG A 26 31.981 22.309 9.392 1.00 0.04 H new ATOM 0 HH22 ARG A 26 33.578 22.865 8.880 1.00 0.04 H new ATOM 401 N ASP A 27 32.847 26.352 14.540 1.00 41.12 N ATOM 402 CA ASP A 27 33.307 27.439 13.684 1.00 41.43 C ATOM 403 C ASP A 27 33.802 28.616 14.519 1.00 42.23 C ATOM 404 O ASP A 27 34.742 29.312 14.132 1.00 15.21 O ATOM 405 CB ASP A 27 32.182 27.896 12.754 1.00 71.44 C ATOM 406 CG ASP A 27 32.596 29.056 11.870 1.00 33.01 C ATOM 407 OD1 ASP A 27 33.666 28.964 11.233 1.00 74.21 O ATOM 408 OD2 ASP A 27 31.850 30.057 11.816 1.00 22.34 O ATOM 0 H ASP A 27 31.850 26.149 14.466 1.00 41.12 H new ATOM 0 HA ASP A 27 34.137 27.068 13.083 1.00 41.43 H new ATOM 0 HB2 ASP A 27 31.870 27.060 12.128 1.00 71.44 H new ATOM 0 HB3 ASP A 27 31.318 28.188 13.350 1.00 71.44 H new ATOM 413 N ILE A 28 33.164 28.833 15.664 1.00 72.33 N ATOM 414 CA ILE A 28 33.540 29.925 16.553 1.00 53.04 C ATOM 415 C ILE A 28 34.944 29.721 17.112 1.00 74.44 C ATOM 416 O ILE A 28 35.623 30.679 17.477 1.00 64.23 O ATOM 417 CB ILE A 28 32.549 30.065 17.723 1.00 34.21 C ATOM 418 CG1 ILE A 28 31.135 30.322 17.195 1.00 25.45 C ATOM 419 CG2 ILE A 28 32.984 31.186 18.655 1.00 51.03 C ATOM 420 CD1 ILE A 28 30.056 30.122 18.236 1.00 23.14 C ATOM 0 H ILE A 28 32.384 28.267 15.998 1.00 72.33 H new ATOM 0 HA ILE A 28 33.518 30.838 15.958 1.00 53.04 H new ATOM 0 HB ILE A 28 32.542 29.132 18.287 1.00 34.21 H new ATOM 0 HG12 ILE A 28 31.078 31.342 16.815 1.00 25.45 H new ATOM 0 HG13 ILE A 28 30.944 29.657 16.353 1.00 25.45 H new ATOM 0 HG21 ILE A 28 32.273 31.272 19.477 1.00 51.03 H new ATOM 0 HG22 ILE A 28 33.974 30.964 19.053 1.00 51.03 H new ATOM 0 HG23 ILE A 28 33.017 32.126 18.103 1.00 51.03 H new ATOM 0 HD11 ILE A 28 29.081 30.321 17.792 1.00 23.14 H new ATOM 0 HD12 ILE A 28 30.087 29.095 18.599 1.00 23.14 H new ATOM 0 HD13 ILE A 28 30.222 30.806 19.068 1.00 23.14 H new ATOM 432 N GLY A 29 35.373 28.464 17.174 1.00 71.42 N ATOM 433 CA GLY A 29 36.695 28.156 17.688 1.00 73.23 C ATOM 434 C GLY A 29 37.682 27.825 16.586 1.00 23.34 C ATOM 435 O GLY A 29 38.834 27.484 16.858 1.00 11.04 O ATOM 0 H GLY A 29 34.829 27.654 16.878 1.00 71.42 H new ATOM 0 HA2 GLY A 29 37.066 29.006 18.261 1.00 73.23 H new ATOM 0 HA3 GLY A 29 36.627 27.313 18.376 1.00 73.23 H new ATOM 439 N ILE A 30 37.231 27.923 15.340 1.00 5.04 N ATOM 440 CA ILE A 30 38.084 27.631 14.195 1.00 70.32 C ATOM 441 C ILE A 30 38.267 28.864 13.317 1.00 72.13 C ATOM 442 O ILE A 30 39.226 28.956 12.550 1.00 14.44 O ATOM 443 CB ILE A 30 37.506 26.487 13.340 1.00 1.04 C ATOM 444 CG1 ILE A 30 37.391 25.208 14.172 1.00 62.21 C ATOM 445 CG2 ILE A 30 38.375 26.252 12.114 1.00 74.44 C ATOM 446 CD1 ILE A 30 36.369 24.229 13.637 1.00 2.30 C ATOM 0 H ILE A 30 36.280 28.202 15.098 1.00 5.04 H new ATOM 0 HA ILE A 30 39.052 27.324 14.592 1.00 70.32 H new ATOM 0 HB ILE A 30 36.508 26.771 13.005 1.00 1.04 H new ATOM 0 HG12 ILE A 30 38.365 24.720 14.210 1.00 62.21 H new ATOM 0 HG13 ILE A 30 37.127 25.473 15.196 1.00 62.21 H new ATOM 0 HG21 ILE A 30 37.954 25.441 11.520 1.00 74.44 H new ATOM 0 HG22 ILE A 30 38.411 27.161 11.514 1.00 74.44 H new ATOM 0 HG23 ILE A 30 39.384 25.985 12.429 1.00 74.44 H new ATOM 0 HD11 ILE A 30 36.341 23.346 14.276 1.00 2.30 H new ATOM 0 HD12 ILE A 30 35.386 24.699 13.625 1.00 2.30 H new ATOM 0 HD13 ILE A 30 36.643 23.935 12.624 1.00 2.30 H new ATOM 458 N SER A 31 37.341 29.811 13.435 1.00 22.52 N ATOM 459 CA SER A 31 37.399 31.038 12.651 1.00 53.43 C ATOM 460 C SER A 31 37.784 32.226 13.528 1.00 64.33 C ATOM 461 O SER A 31 37.862 33.360 13.056 1.00 4.43 O ATOM 462 CB SER A 31 36.050 31.303 11.979 1.00 60.03 C ATOM 463 OG SER A 31 36.161 31.235 10.568 1.00 62.34 O ATOM 0 H SER A 31 36.542 29.751 14.066 1.00 22.52 H new ATOM 0 HA SER A 31 38.162 30.913 11.883 1.00 53.43 H new ATOM 0 HB2 SER A 31 35.318 30.573 12.325 1.00 60.03 H new ATOM 0 HB3 SER A 31 35.682 32.286 12.271 1.00 60.03 H new ATOM 0 HG SER A 31 35.285 31.406 10.162 1.00 62.34 H new ATOM 469 N ASP A 32 38.025 31.955 14.806 1.00 55.41 N ATOM 470 CA ASP A 32 38.403 33.000 15.750 1.00 3.23 C ATOM 471 C ASP A 32 39.556 33.836 15.203 1.00 61.23 C ATOM 472 O ASP A 32 40.334 33.388 14.360 1.00 41.11 O ATOM 473 CB ASP A 32 38.797 32.385 17.094 1.00 34.50 C ATOM 474 CG ASP A 32 37.704 32.522 18.136 1.00 50.41 C ATOM 475 OD1 ASP A 32 37.001 33.555 18.126 1.00 3.04 O ATOM 476 OD2 ASP A 32 37.551 31.597 18.960 1.00 11.34 O ATOM 0 H ASP A 32 37.965 31.021 15.212 1.00 55.41 H new ATOM 0 HA ASP A 32 37.542 33.652 15.895 1.00 3.23 H new ATOM 0 HB2 ASP A 32 39.030 31.330 16.953 1.00 34.50 H new ATOM 0 HB3 ASP A 32 39.705 32.866 17.458 1.00 34.50 H new ATOM 481 N PRO A 33 39.670 35.080 15.691 1.00 73.13 N ATOM 482 CA PRO A 33 40.724 36.005 15.264 1.00 61.41 C ATOM 483 C PRO A 33 42.103 35.580 15.758 1.00 33.31 C ATOM 484 O PRO A 33 43.069 35.573 14.997 1.00 44.14 O ATOM 485 CB PRO A 33 40.312 37.332 15.905 1.00 42.35 C ATOM 486 CG PRO A 33 39.492 36.945 17.086 1.00 30.52 C ATOM 487 CD PRO A 33 38.778 35.680 16.697 1.00 32.33 C ATOM 0 HA PRO A 33 40.812 36.050 14.178 1.00 61.41 H new ATOM 0 HB2 PRO A 33 41.184 37.915 16.202 1.00 42.35 H new ATOM 0 HB3 PRO A 33 39.740 37.946 15.210 1.00 42.35 H new ATOM 0 HG2 PRO A 33 40.121 36.785 17.962 1.00 30.52 H new ATOM 0 HG3 PRO A 33 38.782 37.731 17.343 1.00 30.52 H new ATOM 0 HD2 PRO A 33 38.636 35.020 17.552 1.00 32.33 H new ATOM 0 HD3 PRO A 33 37.790 35.887 16.286 1.00 32.33 H new ATOM 495 N GLN A 34 42.185 35.225 17.036 1.00 13.45 N ATOM 496 CA GLN A 34 43.446 34.799 17.631 1.00 0.41 C ATOM 497 C GLN A 34 44.076 33.671 16.821 1.00 2.21 C ATOM 498 O GLN A 34 45.295 33.493 16.829 1.00 34.32 O ATOM 499 CB GLN A 34 43.226 34.345 19.075 1.00 33.10 C ATOM 500 CG GLN A 34 42.950 35.489 20.037 1.00 32.25 C ATOM 501 CD GLN A 34 42.217 35.038 21.285 1.00 34.43 C ATOM 502 OE1 GLN A 34 41.438 34.084 21.251 1.00 2.24 O ATOM 503 NE2 GLN A 34 42.462 35.722 22.396 1.00 10.15 N ATOM 0 H GLN A 34 41.393 35.224 17.679 1.00 13.45 H new ATOM 0 HA GLN A 34 44.127 35.650 17.626 1.00 0.41 H new ATOM 0 HB2 GLN A 34 42.389 33.647 19.104 1.00 33.10 H new ATOM 0 HB3 GLN A 34 44.107 33.801 19.414 1.00 33.10 H new ATOM 0 HG2 GLN A 34 43.893 35.954 20.323 1.00 32.25 H new ATOM 0 HG3 GLN A 34 42.360 36.251 19.529 1.00 32.25 H new ATOM 0 HE21 GLN A 34 43.115 36.506 22.379 1.00 10.15 H new ATOM 0 HE22 GLN A 34 41.997 35.464 23.267 1.00 10.15 H new ATOM 512 N HIS A 35 43.238 32.912 16.122 1.00 25.54 N ATOM 513 CA HIS A 35 43.714 31.800 15.306 1.00 10.03 C ATOM 514 C HIS A 35 44.797 32.263 14.336 1.00 21.55 C ATOM 515 O HIS A 35 45.668 31.484 13.946 1.00 12.44 O ATOM 516 CB HIS A 35 42.553 31.175 14.532 1.00 20.13 C ATOM 517 CG HIS A 35 42.566 29.677 14.540 1.00 52.24 C ATOM 518 ND1 HIS A 35 41.466 28.914 14.211 1.00 72.44 N ATOM 519 CD2 HIS A 35 43.554 28.802 14.837 1.00 23.30 C ATOM 520 CE1 HIS A 35 41.777 27.633 14.307 1.00 15.31 C ATOM 521 NE2 HIS A 35 43.039 27.538 14.685 1.00 15.21 N ATOM 0 H HIS A 35 42.227 33.046 16.104 1.00 25.54 H new ATOM 0 HA HIS A 35 44.143 31.050 15.971 1.00 10.03 H new ATOM 0 HB2 HIS A 35 41.613 31.524 14.959 1.00 20.13 H new ATOM 0 HB3 HIS A 35 42.585 31.525 13.500 1.00 20.13 H new ATOM 0 HD1 HIS A 35 40.555 29.281 13.936 1.00 72.44 H new ATOM 0 HD2 HIS A 35 44.561 29.051 15.138 1.00 23.30 H new ATOM 0 HE1 HIS A 35 41.112 26.805 14.110 1.00 15.31 H new ATOM 529 N ARG A 36 44.736 33.533 13.951 1.00 62.11 N ATOM 530 CA ARG A 36 45.710 34.098 13.025 1.00 25.12 C ATOM 531 C ARG A 36 47.118 34.036 13.612 1.00 14.23 C ATOM 532 O ARG A 36 48.028 33.469 13.009 1.00 63.12 O ATOM 533 CB ARG A 36 45.349 35.546 12.692 1.00 55.42 C ATOM 534 CG ARG A 36 44.472 35.687 11.458 1.00 70.40 C ATOM 535 CD ARG A 36 45.263 35.446 10.182 1.00 24.20 C ATOM 536 NE ARG A 36 45.482 36.680 9.432 1.00 34.12 N ATOM 537 CZ ARG A 36 46.098 36.726 8.256 1.00 13.13 C ATOM 538 NH1 ARG A 36 46.554 35.613 7.699 1.00 72.01 N ATOM 539 NH2 ARG A 36 46.258 37.888 7.635 1.00 22.32 N ATOM 0 H ARG A 36 44.022 34.190 14.266 1.00 62.11 H new ATOM 0 HA ARG A 36 45.689 33.506 12.110 1.00 25.12 H new ATOM 0 HB2 ARG A 36 44.835 35.989 13.545 1.00 55.42 H new ATOM 0 HB3 ARG A 36 46.267 36.115 12.542 1.00 55.42 H new ATOM 0 HG2 ARG A 36 43.646 34.978 11.515 1.00 70.40 H new ATOM 0 HG3 ARG A 36 44.035 36.685 11.433 1.00 70.40 H new ATOM 0 HD2 ARG A 36 46.225 34.998 10.431 1.00 24.20 H new ATOM 0 HD3 ARG A 36 44.731 34.731 9.555 1.00 24.20 H new ATOM 0 HE ARG A 36 45.143 37.554 9.833 1.00 34.12 H new ATOM 0 HH11 ARG A 36 46.432 34.718 8.173 1.00 72.01 H new ATOM 0 HH12 ARG A 36 47.027 35.651 6.796 1.00 72.01 H new ATOM 0 HH21 ARG A 36 45.908 38.746 8.061 1.00 22.32 H new ATOM 0 HH22 ARG A 36 46.731 37.923 6.732 1.00 22.32 H new ATOM 553 N ARG A 37 47.287 34.624 14.792 1.00 2.21 N ATOM 554 CA ARG A 37 48.583 34.638 15.460 1.00 62.43 C ATOM 555 C ARG A 37 49.023 33.222 15.822 1.00 51.02 C ATOM 556 O ARG A 37 50.209 32.960 16.020 1.00 45.12 O ATOM 557 CB ARG A 37 48.523 35.502 16.720 1.00 15.41 C ATOM 558 CG ARG A 37 47.589 34.957 17.788 1.00 13.44 C ATOM 559 CD ARG A 37 47.952 35.485 19.168 1.00 71.24 C ATOM 560 NE ARG A 37 47.797 34.465 20.202 1.00 42.33 N ATOM 561 CZ ARG A 37 48.621 33.433 20.345 1.00 0.23 C ATOM 562 NH1 ARG A 37 49.652 33.285 19.525 1.00 24.04 N ATOM 563 NH2 ARG A 37 48.414 32.547 21.311 1.00 62.11 N ATOM 0 H ARG A 37 46.543 35.097 15.305 1.00 2.21 H new ATOM 0 HA ARG A 37 49.313 35.063 14.771 1.00 62.43 H new ATOM 0 HB2 ARG A 37 49.526 35.591 17.137 1.00 15.41 H new ATOM 0 HB3 ARG A 37 48.201 36.507 16.446 1.00 15.41 H new ATOM 0 HG2 ARG A 37 46.562 35.233 17.550 1.00 13.44 H new ATOM 0 HG3 ARG A 37 47.634 33.868 17.791 1.00 13.44 H new ATOM 0 HD2 ARG A 37 48.982 35.840 19.161 1.00 71.24 H new ATOM 0 HD3 ARG A 37 47.321 36.341 19.406 1.00 71.24 H new ATOM 0 HE ARG A 37 47.013 34.550 20.849 1.00 42.33 H new ATOM 0 HH11 ARG A 37 49.814 33.965 18.782 1.00 24.04 H new ATOM 0 HH12 ARG A 37 50.283 32.492 19.637 1.00 24.04 H new ATOM 0 HH21 ARG A 37 47.622 32.658 21.944 1.00 62.11 H new ATOM 0 HH22 ARG A 37 49.047 31.755 21.420 1.00 62.11 H new ATOM 577 N LYS A 38 48.058 32.312 15.907 1.00 3.24 N ATOM 578 CA LYS A 38 48.344 30.923 16.245 1.00 62.21 C ATOM 579 C LYS A 38 48.732 30.130 15.001 1.00 20.52 C ATOM 580 O LYS A 38 49.458 29.138 15.086 1.00 2.20 O ATOM 581 CB LYS A 38 47.128 30.279 16.915 1.00 24.30 C ATOM 582 CG LYS A 38 47.198 30.281 18.432 1.00 13.33 C ATOM 583 CD LYS A 38 46.032 29.524 19.045 1.00 31.41 C ATOM 584 CE LYS A 38 45.807 29.924 20.495 1.00 2.31 C ATOM 585 NZ LYS A 38 45.897 28.756 21.414 1.00 73.33 N ATOM 0 H LYS A 38 47.071 32.512 15.746 1.00 3.24 H new ATOM 0 HA LYS A 38 49.184 30.909 16.940 1.00 62.21 H new ATOM 0 HB2 LYS A 38 46.228 30.807 16.600 1.00 24.30 H new ATOM 0 HB3 LYS A 38 47.033 29.251 16.565 1.00 24.30 H new ATOM 0 HG2 LYS A 38 48.136 29.829 18.754 1.00 13.33 H new ATOM 0 HG3 LYS A 38 47.197 31.308 18.796 1.00 13.33 H new ATOM 0 HD2 LYS A 38 45.128 29.718 18.469 1.00 31.41 H new ATOM 0 HD3 LYS A 38 46.222 28.452 18.988 1.00 31.41 H new ATOM 0 HE2 LYS A 38 46.546 30.671 20.784 1.00 2.31 H new ATOM 0 HE3 LYS A 38 44.827 30.390 20.595 1.00 2.31 H new ATOM 0 HZ1 LYS A 38 45.738 29.071 22.392 1.00 73.33 H new ATOM 0 HZ2 LYS A 38 45.175 28.054 21.155 1.00 73.33 H new ATOM 0 HZ3 LYS A 38 46.841 28.326 21.338 1.00 73.33 H new ATOM 599 N LEU A 39 48.245 30.572 13.847 1.00 1.12 N ATOM 600 CA LEU A 39 48.542 29.904 12.585 1.00 43.02 C ATOM 601 C LEU A 39 49.745 30.545 11.899 1.00 13.04 C ATOM 602 O LEU A 39 50.373 29.940 11.030 1.00 70.41 O ATOM 603 CB LEU A 39 47.326 29.956 11.659 1.00 33.30 C ATOM 604 CG LEU A 39 47.053 28.695 10.838 1.00 30.20 C ATOM 605 CD1 LEU A 39 48.196 28.431 9.870 1.00 32.52 C ATOM 606 CD2 LEU A 39 46.839 27.498 11.753 1.00 3.25 C ATOM 0 H LEU A 39 47.643 31.390 13.759 1.00 1.12 H new ATOM 0 HA LEU A 39 48.782 28.863 12.802 1.00 43.02 H new ATOM 0 HB2 LEU A 39 46.444 30.171 12.262 1.00 33.30 H new ATOM 0 HB3 LEU A 39 47.453 30.792 10.972 1.00 33.30 H new ATOM 0 HG LEU A 39 46.143 28.851 10.259 1.00 30.20 H new ATOM 0 HD11 LEU A 39 47.984 27.530 9.294 1.00 32.52 H new ATOM 0 HD12 LEU A 39 48.302 29.278 9.192 1.00 32.52 H new ATOM 0 HD13 LEU A 39 49.122 28.295 10.429 1.00 32.52 H new ATOM 0 HD21 LEU A 39 46.646 26.610 11.151 1.00 3.25 H new ATOM 0 HD22 LEU A 39 47.731 27.339 12.359 1.00 3.25 H new ATOM 0 HD23 LEU A 39 45.986 27.686 12.405 1.00 3.25 H new ATOM 618 N LEU A 40 50.061 31.772 12.298 1.00 43.24 N ATOM 619 CA LEU A 40 51.191 32.495 11.723 1.00 13.45 C ATOM 620 C LEU A 40 52.491 32.123 12.429 1.00 51.40 C ATOM 621 O LEU A 40 53.567 32.174 11.834 1.00 51.40 O ATOM 622 CB LEU A 40 50.958 34.004 11.821 1.00 40.14 C ATOM 623 CG LEU A 40 51.895 34.883 10.990 1.00 34.53 C ATOM 624 CD1 LEU A 40 51.228 35.289 9.685 1.00 21.31 C ATOM 625 CD2 LEU A 40 52.314 36.112 11.782 1.00 2.34 C ATOM 0 H LEU A 40 49.552 32.287 13.016 1.00 43.24 H new ATOM 0 HA LEU A 40 51.276 32.213 10.673 1.00 13.45 H new ATOM 0 HB2 LEU A 40 49.932 34.214 11.518 1.00 40.14 H new ATOM 0 HB3 LEU A 40 51.048 34.298 12.867 1.00 40.14 H new ATOM 0 HG LEU A 40 52.789 34.306 10.753 1.00 34.53 H new ATOM 0 HD11 LEU A 40 51.909 35.914 9.107 1.00 21.31 H new ATOM 0 HD12 LEU A 40 50.979 34.397 9.111 1.00 21.31 H new ATOM 0 HD13 LEU A 40 50.317 35.848 9.900 1.00 21.31 H new ATOM 0 HD21 LEU A 40 52.980 36.726 11.176 1.00 2.34 H new ATOM 0 HD22 LEU A 40 51.430 36.691 12.050 1.00 2.34 H new ATOM 0 HD23 LEU A 40 52.832 35.801 12.689 1.00 2.34 H new ATOM 637 N GLN A 41 52.382 31.748 13.699 1.00 23.42 N ATOM 638 CA GLN A 41 53.550 31.365 14.485 1.00 52.53 C ATOM 639 C GLN A 41 53.897 29.897 14.265 1.00 34.42 C ATOM 640 O GLN A 41 55.035 29.479 14.477 1.00 14.21 O ATOM 641 CB GLN A 41 53.298 31.626 15.971 1.00 63.20 C ATOM 642 CG GLN A 41 53.550 33.066 16.388 1.00 70.15 C ATOM 643 CD GLN A 41 54.816 33.224 17.207 1.00 73.23 C ATOM 644 OE1 GLN A 41 55.788 32.492 17.016 1.00 14.22 O ATOM 645 NE2 GLN A 41 54.811 34.183 18.125 1.00 31.44 N ATOM 0 H GLN A 41 51.498 31.701 14.206 1.00 23.42 H new ATOM 0 HA GLN A 41 54.394 31.971 14.155 1.00 52.53 H new ATOM 0 HB2 GLN A 41 52.267 31.363 16.208 1.00 63.20 H new ATOM 0 HB3 GLN A 41 53.938 30.969 16.560 1.00 63.20 H new ATOM 0 HG2 GLN A 41 53.617 33.691 15.498 1.00 70.15 H new ATOM 0 HG3 GLN A 41 52.700 33.426 16.967 1.00 70.15 H new ATOM 0 HE21 GLN A 41 53.983 34.766 18.249 1.00 31.44 H new ATOM 0 HE22 GLN A 41 55.635 34.337 18.706 1.00 31.44 H new ATOM 654 N ALA A 42 52.908 29.117 13.840 1.00 54.54 N ATOM 655 CA ALA A 42 53.109 27.696 13.590 1.00 72.41 C ATOM 656 C ALA A 42 53.460 27.439 12.128 1.00 3.34 C ATOM 657 O ALA A 42 54.140 26.466 11.805 1.00 24.13 O ATOM 658 CB ALA A 42 51.866 26.910 13.981 1.00 30.05 C ATOM 0 H ALA A 42 51.959 29.446 13.662 1.00 54.54 H new ATOM 0 HA ALA A 42 53.946 27.360 14.202 1.00 72.41 H new ATOM 0 HB1 ALA A 42 52.031 25.850 13.789 1.00 30.05 H new ATOM 0 HB2 ALA A 42 51.660 27.059 15.041 1.00 30.05 H new ATOM 0 HB3 ALA A 42 51.016 27.258 13.394 1.00 30.05 H new ATOM 664 N ALA A 43 52.992 28.319 11.249 1.00 73.51 N ATOM 665 CA ALA A 43 53.258 28.188 9.822 1.00 71.42 C ATOM 666 C ALA A 43 54.642 28.723 9.470 1.00 31.12 C ATOM 667 O ALA A 43 55.224 28.346 8.453 1.00 74.41 O ATOM 668 CB ALA A 43 52.189 28.912 9.017 1.00 44.51 C ATOM 0 H ALA A 43 52.427 29.130 11.500 1.00 73.51 H new ATOM 0 HA ALA A 43 53.232 27.128 9.569 1.00 71.42 H new ATOM 0 HB1 ALA A 43 52.400 28.806 7.953 1.00 44.51 H new ATOM 0 HB2 ALA A 43 51.213 28.481 9.238 1.00 44.51 H new ATOM 0 HB3 ALA A 43 52.187 29.969 9.283 1.00 44.51 H new ATOM 674 N ARG A 44 55.163 29.604 10.317 1.00 2.24 N ATOM 675 CA ARG A 44 56.478 30.193 10.095 1.00 63.35 C ATOM 676 C ARG A 44 57.574 29.138 10.219 1.00 0.14 C ATOM 677 O ARG A 44 58.554 29.198 9.479 1.00 63.32 O ATOM 678 CB ARG A 44 56.729 31.325 11.092 1.00 45.11 C ATOM 679 CG ARG A 44 57.446 32.521 10.487 1.00 3.33 C ATOM 680 CD ARG A 44 57.659 33.621 11.516 1.00 42.25 C ATOM 681 NE ARG A 44 58.673 34.581 11.088 1.00 42.30 N ATOM 682 CZ ARG A 44 59.021 35.648 11.799 1.00 40.33 C ATOM 683 NH1 ARG A 44 58.440 35.890 12.965 1.00 13.15 N ATOM 684 NH2 ARG A 44 59.953 36.476 11.343 1.00 73.13 N ATOM 0 H ARG A 44 54.694 29.926 11.164 1.00 2.24 H new ATOM 0 HA ARG A 44 56.501 30.598 9.083 1.00 63.35 H new ATOM 0 HB2 ARG A 44 55.775 31.654 11.503 1.00 45.11 H new ATOM 0 HB3 ARG A 44 57.319 30.941 11.924 1.00 45.11 H new ATOM 0 HG2 ARG A 44 58.409 32.205 10.086 1.00 3.33 H new ATOM 0 HG3 ARG A 44 56.865 32.911 9.651 1.00 3.33 H new ATOM 0 HD2 ARG A 44 56.717 34.142 11.690 1.00 42.25 H new ATOM 0 HD3 ARG A 44 57.958 33.177 12.465 1.00 42.25 H new ATOM 0 HE ARG A 44 59.139 34.424 10.195 1.00 42.30 H new ATOM 0 HH11 ARG A 44 57.723 35.256 13.319 1.00 13.15 H new ATOM 0 HH12 ARG A 44 58.709 36.710 13.509 1.00 13.15 H new ATOM 0 HH21 ARG A 44 60.403 36.293 10.446 1.00 73.13 H new ATOM 0 HH22 ARG A 44 60.219 37.295 11.890 1.00 73.13 H new