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 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl -178:sc= 0 (180deg=-0.014) 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= -0.113 K(o=-0.11,f=-0.63) USER MOD Single : A 35 HIS : no HD1:sc= -0.718 K(o=-0.72,f=-2.3!) USER MOD Single : A 38 LYS NZ :NH3+ -164:sc= -0.0023 (180deg=-0.102) USER MOD Single : A 41 GLN : amide:sc= -0.471 K(o=-0.47,f=-1) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.662 16.906 10.450 1.00 71.42 N ATOM 196 CA PHE A 14 16.277 17.163 11.747 1.00 62.44 C ATOM 197 C PHE A 14 17.798 17.191 11.631 1.00 64.31 C ATOM 198 O PHE A 14 18.474 17.925 12.353 1.00 41.10 O ATOM 199 CB PHE A 14 15.851 16.096 12.757 1.00 31.04 C ATOM 200 CG PHE A 14 16.289 16.393 14.163 1.00 23.10 C ATOM 201 CD1 PHE A 14 15.778 17.484 14.846 1.00 13.43 C ATOM 202 CD2 PHE A 14 17.212 15.580 14.801 1.00 3.43 C ATOM 203 CE1 PHE A 14 16.180 17.760 16.139 1.00 10.34 C ATOM 204 CE2 PHE A 14 17.618 15.851 16.095 1.00 41.04 C ATOM 205 CZ PHE A 14 17.100 16.942 16.765 1.00 64.12 C ATOM 0 HA PHE A 14 15.939 18.139 12.095 1.00 62.44 H new ATOM 0 HB2 PHE A 14 14.765 16.000 12.736 1.00 31.04 H new ATOM 0 HB3 PHE A 14 16.262 15.134 12.452 1.00 31.04 H new ATOM 0 HD1 PHE A 14 15.057 18.127 14.363 1.00 13.43 H new ATOM 0 HD2 PHE A 14 17.619 14.725 14.282 1.00 3.43 H new ATOM 0 HE1 PHE A 14 15.775 18.615 16.660 1.00 10.34 H new ATOM 0 HE2 PHE A 14 18.339 15.210 16.581 1.00 41.04 H new ATOM 0 HZ PHE A 14 17.414 17.155 17.776 1.00 64.12 H new ATOM 215 N LEU A 15 18.331 16.386 10.718 1.00 20.32 N ATOM 216 CA LEU A 15 19.773 16.317 10.507 1.00 72.31 C ATOM 217 C LEU A 15 20.308 17.640 9.969 1.00 63.31 C ATOM 218 O LEU A 15 21.309 18.161 10.458 1.00 2.25 O ATOM 219 CB LEU A 15 20.112 15.184 9.537 1.00 63.32 C ATOM 220 CG LEU A 15 20.933 14.030 10.113 1.00 23.24 C ATOM 221 CD1 LEU A 15 22.328 14.504 10.493 1.00 54.02 C ATOM 222 CD2 LEU A 15 20.228 13.423 11.318 1.00 42.22 C ATOM 0 H LEU A 15 17.786 15.772 10.112 1.00 20.32 H new ATOM 0 HA LEU A 15 20.248 16.118 11.468 1.00 72.31 H new ATOM 0 HB2 LEU A 15 19.180 14.779 9.143 1.00 63.32 H new ATOM 0 HB3 LEU A 15 20.658 15.606 8.693 1.00 63.32 H new ATOM 0 HG LEU A 15 21.029 13.261 9.347 1.00 23.24 H new ATOM 0 HD11 LEU A 15 22.897 13.669 10.901 1.00 54.02 H new ATOM 0 HD12 LEU A 15 22.834 14.891 9.609 1.00 54.02 H new ATOM 0 HD13 LEU A 15 22.253 15.292 11.242 1.00 54.02 H new ATOM 0 HD21 LEU A 15 20.827 12.603 11.715 1.00 42.22 H new ATOM 0 HD22 LEU A 15 20.101 14.185 12.087 1.00 42.22 H new ATOM 0 HD23 LEU A 15 19.251 13.046 11.016 1.00 42.22 H new ATOM 234 N GLY A 16 19.632 18.179 8.959 1.00 65.04 N ATOM 235 CA GLY A 16 20.054 19.438 8.372 1.00 20.22 C ATOM 236 C GLY A 16 20.222 20.532 9.407 1.00 4.15 C ATOM 237 O GLY A 16 21.232 21.237 9.417 1.00 32.43 O ATOM 0 H GLY A 16 18.800 17.767 8.537 1.00 65.04 H new ATOM 0 HA2 GLY A 16 20.997 19.292 7.846 1.00 20.22 H new ATOM 0 HA3 GLY A 16 19.320 19.753 7.630 1.00 20.22 H new ATOM 241 N SER A 17 19.231 20.676 10.280 1.00 15.45 N ATOM 242 CA SER A 17 19.271 21.697 11.321 1.00 31.24 C ATOM 243 C SER A 17 20.341 21.372 12.359 1.00 32.04 C ATOM 244 O SER A 17 20.696 22.212 13.185 1.00 54.43 O ATOM 245 CB SER A 17 17.905 21.817 12.000 1.00 22.05 C ATOM 246 OG SER A 17 16.886 22.082 11.052 1.00 11.55 O ATOM 0 H SER A 17 18.390 20.099 10.288 1.00 15.45 H new ATOM 0 HA SER A 17 19.521 22.649 10.853 1.00 31.24 H new ATOM 0 HB2 SER A 17 17.678 20.894 12.534 1.00 22.05 H new ATOM 0 HB3 SER A 17 17.933 22.615 12.741 1.00 22.05 H new ATOM 0 HG SER A 17 16.023 22.152 11.511 1.00 11.55 H new ATOM 252 N ASN A 18 20.851 20.146 12.311 1.00 74.55 N ATOM 253 CA ASN A 18 21.880 19.708 13.247 1.00 72.25 C ATOM 254 C ASN A 18 23.274 19.960 12.679 1.00 34.53 C ATOM 255 O ASN A 18 24.144 20.502 13.360 1.00 22.32 O ATOM 256 CB ASN A 18 21.708 18.222 13.567 1.00 22.41 C ATOM 257 CG ASN A 18 21.786 17.938 15.055 1.00 40.41 C ATOM 258 OD1 ASN A 18 22.843 18.079 15.670 1.00 31.14 O ATOM 259 ND2 ASN A 18 20.664 17.537 15.640 1.00 34.10 N ATOM 0 H ASN A 18 20.568 19.438 11.634 1.00 74.55 H new ATOM 0 HA ASN A 18 21.771 20.285 14.165 1.00 72.25 H new ATOM 0 HB2 ASN A 18 20.746 17.880 13.185 1.00 22.41 H new ATOM 0 HB3 ASN A 18 22.479 17.650 13.050 1.00 22.41 H new ATOM 0 HD21 ASN A 18 20.655 17.332 16.639 1.00 34.10 H new ATOM 0 HD22 ASN A 18 19.811 17.434 15.090 1.00 34.10 H new ATOM 266 N VAL A 19 23.478 19.562 11.427 1.00 14.32 N ATOM 267 CA VAL A 19 24.765 19.746 10.767 1.00 55.10 C ATOM 268 C VAL A 19 25.194 21.209 10.797 1.00 30.45 C ATOM 269 O VAL A 19 26.386 21.516 10.810 1.00 74.21 O ATOM 270 CB VAL A 19 24.718 19.266 9.304 1.00 4.41 C ATOM 271 CG1 VAL A 19 26.105 19.317 8.682 1.00 63.55 C ATOM 272 CG2 VAL A 19 24.139 17.862 9.222 1.00 13.33 C ATOM 0 H VAL A 19 22.769 19.110 10.850 1.00 14.32 H new ATOM 0 HA VAL A 19 25.491 19.146 11.316 1.00 55.10 H new ATOM 0 HB VAL A 19 24.068 19.935 8.740 1.00 4.41 H new ATOM 0 HG11 VAL A 19 26.053 18.975 7.649 1.00 63.55 H new ATOM 0 HG12 VAL A 19 26.477 20.341 8.707 1.00 63.55 H new ATOM 0 HG13 VAL A 19 26.780 18.672 9.245 1.00 63.55 H new ATOM 0 HG21 VAL A 19 24.113 17.539 8.181 1.00 13.33 H new ATOM 0 HG22 VAL A 19 24.761 17.178 9.799 1.00 13.33 H new ATOM 0 HG23 VAL A 19 23.127 17.862 9.627 1.00 13.33 H new ATOM 282 N MET A 20 24.215 22.107 10.810 1.00 73.10 N ATOM 283 CA MET A 20 24.492 23.538 10.841 1.00 53.41 C ATOM 284 C MET A 20 24.854 23.992 12.252 1.00 62.44 C ATOM 285 O MET A 20 25.672 24.893 12.432 1.00 64.30 O ATOM 286 CB MET A 20 23.281 24.325 10.335 1.00 32.13 C ATOM 287 CG MET A 20 22.191 24.501 11.380 1.00 2.23 C ATOM 288 SD MET A 20 20.671 25.182 10.690 1.00 33.24 S ATOM 289 CE MET A 20 21.152 26.887 10.427 1.00 60.35 C ATOM 0 H MET A 20 23.223 21.869 10.800 1.00 73.10 H new ATOM 0 HA MET A 20 25.342 23.732 10.187 1.00 53.41 H new ATOM 0 HB2 MET A 20 23.612 25.307 9.998 1.00 32.13 H new ATOM 0 HB3 MET A 20 22.863 23.814 9.468 1.00 32.13 H new ATOM 0 HG2 MET A 20 21.976 23.537 11.841 1.00 2.23 H new ATOM 0 HG3 MET A 20 22.553 25.159 12.170 1.00 2.23 H new ATOM 0 HE1 MET A 20 20.304 27.448 10.036 1.00 60.35 H new ATOM 0 HE2 MET A 20 21.471 27.325 11.373 1.00 60.35 H new ATOM 0 HE3 MET A 20 21.974 26.927 9.713 1.00 60.35 H new ATOM 299 N GLU A 21 24.239 23.361 13.247 1.00 24.04 N ATOM 300 CA GLU A 21 24.498 23.702 14.641 1.00 32.35 C ATOM 301 C GLU A 21 25.892 23.246 15.064 1.00 74.04 C ATOM 302 O GLU A 21 26.555 23.905 15.864 1.00 72.32 O ATOM 303 CB GLU A 21 23.444 23.064 15.549 1.00 20.12 C ATOM 304 CG GLU A 21 23.773 23.167 17.029 1.00 14.22 C ATOM 305 CD GLU A 21 22.634 23.755 17.840 1.00 50.32 C ATOM 306 OE1 GLU A 21 21.470 23.384 17.585 1.00 75.14 O ATOM 307 OE2 GLU A 21 22.908 24.587 18.730 1.00 3.30 O ATOM 0 H GLU A 21 23.559 22.612 13.114 1.00 24.04 H new ATOM 0 HA GLU A 21 24.444 24.786 14.739 1.00 32.35 H new ATOM 0 HB2 GLU A 21 22.481 23.541 15.365 1.00 20.12 H new ATOM 0 HB3 GLU A 21 23.335 22.013 15.282 1.00 20.12 H new ATOM 0 HG2 GLU A 21 24.014 22.176 17.414 1.00 14.22 H new ATOM 0 HG3 GLU A 21 24.662 23.784 17.158 1.00 14.22 H new ATOM 314 N GLU A 22 26.328 22.114 14.520 1.00 51.25 N ATOM 315 CA GLU A 22 27.642 21.570 14.841 1.00 71.30 C ATOM 316 C GLU A 22 28.740 22.322 14.095 1.00 50.13 C ATOM 317 O GLU A 22 29.880 22.392 14.554 1.00 54.32 O ATOM 318 CB GLU A 22 27.701 20.081 14.492 1.00 11.11 C ATOM 319 CG GLU A 22 27.418 19.787 13.028 1.00 13.25 C ATOM 320 CD GLU A 22 27.429 18.303 12.719 1.00 60.13 C ATOM 321 OE1 GLU A 22 27.398 17.498 13.673 1.00 12.02 O ATOM 322 OE2 GLU A 22 27.469 17.946 11.523 1.00 43.02 O ATOM 0 H GLU A 22 25.791 21.557 13.856 1.00 51.25 H new ATOM 0 HA GLU A 22 27.805 21.692 15.912 1.00 71.30 H new ATOM 0 HB2 GLU A 22 28.688 19.696 14.747 1.00 11.11 H new ATOM 0 HB3 GLU A 22 26.980 19.543 15.108 1.00 11.11 H new ATOM 0 HG2 GLU A 22 26.447 20.203 12.759 1.00 13.25 H new ATOM 0 HG3 GLU A 22 28.163 20.289 12.410 1.00 13.25 H new ATOM 329 N GLN A 23 28.387 22.882 12.942 1.00 22.01 N ATOM 330 CA GLN A 23 29.343 23.628 12.132 1.00 73.23 C ATOM 331 C GLN A 23 29.489 25.058 12.641 1.00 23.21 C ATOM 332 O GLN A 23 30.549 25.670 12.505 1.00 13.11 O ATOM 333 CB GLN A 23 28.902 23.638 10.667 1.00 45.32 C ATOM 334 CG GLN A 23 29.885 22.953 9.731 1.00 22.12 C ATOM 335 CD GLN A 23 29.409 22.940 8.292 1.00 1.30 C ATOM 336 OE1 GLN A 23 29.396 23.973 7.621 1.00 23.22 O ATOM 337 NE2 GLN A 23 29.014 21.768 7.809 1.00 43.10 N ATOM 0 H GLN A 23 27.447 22.833 12.548 1.00 22.01 H new ATOM 0 HA GLN A 23 30.311 23.134 12.210 1.00 73.23 H new ATOM 0 HB2 GLN A 23 27.932 23.147 10.585 1.00 45.32 H new ATOM 0 HB3 GLN A 23 28.765 24.670 10.344 1.00 45.32 H new ATOM 0 HG2 GLN A 23 30.848 23.461 9.787 1.00 22.12 H new ATOM 0 HG3 GLN A 23 30.046 21.928 10.066 1.00 22.12 H new ATOM 0 HE21 GLN A 23 29.041 20.937 8.400 1.00 43.10 H new ATOM 0 HE22 GLN A 23 28.683 21.698 6.847 1.00 43.10 H new ATOM 346 N ASP A 24 28.420 25.584 13.227 1.00 13.14 N ATOM 347 CA ASP A 24 28.429 26.942 13.758 1.00 3.40 C ATOM 348 C ASP A 24 29.162 26.998 15.095 1.00 14.21 C ATOM 349 O ASP A 24 29.690 28.041 15.483 1.00 40.23 O ATOM 350 CB ASP A 24 26.999 27.458 13.924 1.00 50.11 C ATOM 351 CG ASP A 24 26.934 28.971 13.998 1.00 70.01 C ATOM 352 OD1 ASP A 24 26.940 29.618 12.930 1.00 74.42 O ATOM 353 OD2 ASP A 24 26.878 29.508 15.124 1.00 3.40 O ATOM 0 H ASP A 24 27.535 25.091 13.347 1.00 13.14 H new ATOM 0 HA ASP A 24 28.956 27.579 13.048 1.00 3.40 H new ATOM 0 HB2 ASP A 24 26.392 27.112 13.088 1.00 50.11 H new ATOM 0 HB3 ASP A 24 26.566 27.034 14.830 1.00 50.11 H new ATOM 358 N LEU A 25 29.188 25.871 15.797 1.00 62.53 N ATOM 359 CA LEU A 25 29.855 25.791 17.092 1.00 71.32 C ATOM 360 C LEU A 25 31.356 25.580 16.920 1.00 52.34 C ATOM 361 O LEU A 25 32.147 25.944 17.790 1.00 64.34 O ATOM 362 CB LEU A 25 29.261 24.653 17.924 1.00 60.21 C ATOM 363 CG LEU A 25 28.411 25.072 19.124 1.00 23.31 C ATOM 364 CD1 LEU A 25 29.206 25.980 20.050 1.00 72.23 C ATOM 365 CD2 LEU A 25 27.137 25.763 18.660 1.00 23.34 C ATOM 0 H LEU A 25 28.755 25.000 15.491 1.00 62.53 H new ATOM 0 HA LEU A 25 29.697 26.735 17.613 1.00 71.32 H new ATOM 0 HB2 LEU A 25 28.649 24.032 17.270 1.00 60.21 H new ATOM 0 HB3 LEU A 25 30.078 24.028 18.284 1.00 60.21 H new ATOM 0 HG LEU A 25 28.133 24.176 19.679 1.00 23.31 H new ATOM 0 HD11 LEU A 25 28.585 26.268 20.898 1.00 72.23 H new ATOM 0 HD12 LEU A 25 30.088 25.450 20.409 1.00 72.23 H new ATOM 0 HD13 LEU A 25 29.515 26.873 19.507 1.00 72.23 H new ATOM 0 HD21 LEU A 25 26.544 26.054 19.527 1.00 23.34 H new ATOM 0 HD22 LEU A 25 27.394 26.650 18.082 1.00 23.34 H new ATOM 0 HD23 LEU A 25 26.558 25.080 18.038 1.00 23.34 H new ATOM 377 N ARG A 26 31.740 24.993 15.791 1.00 41.32 N ATOM 378 CA ARG A 26 33.146 24.736 15.504 1.00 61.30 C ATOM 379 C ARG A 26 33.773 25.910 14.757 1.00 33.34 C ATOM 380 O ARG A 26 34.959 26.198 14.918 1.00 53.43 O ATOM 381 CB ARG A 26 33.294 23.456 14.679 1.00 22.34 C ATOM 382 CG ARG A 26 32.910 23.624 13.219 1.00 54.34 C ATOM 383 CD ARG A 26 33.110 22.335 12.437 1.00 2.23 C ATOM 384 NE ARG A 26 32.036 21.375 12.680 1.00 5.40 N ATOM 385 CZ ARG A 26 32.081 20.108 12.285 1.00 33.11 C ATOM 386 NH1 ARG A 26 33.140 19.650 11.632 1.00 20.04 N ATOM 387 NH2 ARG A 26 31.064 19.295 12.543 1.00 11.44 N ATOM 0 H ARG A 26 31.097 24.687 15.061 1.00 41.32 H new ATOM 0 HA ARG A 26 33.667 24.612 16.453 1.00 61.30 H new ATOM 0 HB2 ARG A 26 34.327 23.114 14.737 1.00 22.34 H new ATOM 0 HB3 ARG A 26 32.675 22.675 15.121 1.00 22.34 H new ATOM 0 HG2 ARG A 26 31.868 23.935 13.150 1.00 54.34 H new ATOM 0 HG3 ARG A 26 33.509 24.418 12.773 1.00 54.34 H new ATOM 0 HD2 ARG A 26 33.160 22.561 11.372 1.00 2.23 H new ATOM 0 HD3 ARG A 26 34.065 21.888 12.713 1.00 2.23 H new ATOM 0 HE ARG A 26 31.207 21.695 13.180 1.00 5.40 H new ATOM 0 HH11 ARG A 26 33.924 20.271 11.432 1.00 20.04 H new ATOM 0 HH12 ARG A 26 33.171 18.676 11.330 1.00 20.04 H new ATOM 0 HH21 ARG A 26 30.247 19.643 13.045 1.00 11.44 H new ATOM 0 HH22 ARG A 26 31.099 18.322 12.239 1.00 11.44 H new ATOM 401 N ASP A 27 32.968 26.582 13.942 1.00 44.14 N ATOM 402 CA ASP A 27 33.443 27.725 13.170 1.00 4.14 C ATOM 403 C ASP A 27 34.114 28.752 14.078 1.00 71.13 C ATOM 404 O ASP A 27 35.217 29.219 13.794 1.00 64.33 O ATOM 405 CB ASP A 27 32.284 28.375 12.414 1.00 35.31 C ATOM 406 CG ASP A 27 32.664 29.712 11.809 1.00 74.43 C ATOM 407 OD1 ASP A 27 33.764 29.808 11.226 1.00 61.03 O ATOM 408 OD2 ASP A 27 31.860 30.661 11.917 1.00 43.30 O ATOM 0 H ASP A 27 31.984 26.356 13.799 1.00 44.14 H new ATOM 0 HA ASP A 27 34.179 27.366 12.451 1.00 4.14 H new ATOM 0 HB2 ASP A 27 31.948 27.704 11.623 1.00 35.31 H new ATOM 0 HB3 ASP A 27 31.443 28.513 13.093 1.00 35.31 H new ATOM 413 N ILE A 28 33.440 29.100 15.169 1.00 72.53 N ATOM 414 CA ILE A 28 33.971 30.071 16.117 1.00 73.10 C ATOM 415 C ILE A 28 35.353 29.659 16.610 1.00 24.53 C ATOM 416 O ILE A 28 36.159 30.500 17.007 1.00 33.53 O ATOM 417 CB ILE A 28 33.036 30.243 17.329 1.00 50.42 C ATOM 418 CG1 ILE A 28 31.618 30.582 16.863 1.00 24.00 C ATOM 419 CG2 ILE A 28 33.567 31.325 18.257 1.00 12.34 C ATOM 420 CD1 ILE A 28 31.544 31.831 16.013 1.00 12.24 C ATOM 0 H ILE A 28 32.525 28.724 15.418 1.00 72.53 H new ATOM 0 HA ILE A 28 34.045 31.021 15.588 1.00 73.10 H new ATOM 0 HB ILE A 28 33.002 29.303 17.880 1.00 50.42 H new ATOM 0 HG12 ILE A 28 31.220 29.741 16.295 1.00 24.00 H new ATOM 0 HG13 ILE A 28 30.978 30.708 17.736 1.00 24.00 H new ATOM 0 HG21 ILE A 28 32.896 31.435 19.109 1.00 12.34 H new ATOM 0 HG22 ILE A 28 34.560 31.046 18.611 1.00 12.34 H new ATOM 0 HG23 ILE A 28 33.627 32.270 17.717 1.00 12.34 H new ATOM 0 HD11 ILE A 28 30.510 32.010 15.719 1.00 12.24 H new ATOM 0 HD12 ILE A 28 31.911 32.683 16.585 1.00 12.24 H new ATOM 0 HD13 ILE A 28 32.158 31.701 15.121 1.00 12.24 H new ATOM 432 N GLY A 29 35.623 28.357 16.581 1.00 74.35 N ATOM 433 CA GLY A 29 36.910 27.855 17.026 1.00 74.04 C ATOM 434 C GLY A 29 37.962 27.911 15.936 1.00 31.30 C ATOM 435 O GLY A 29 39.157 27.997 16.222 1.00 75.02 O ATOM 0 H GLY A 29 34.973 27.641 16.257 1.00 74.35 H new ATOM 0 HA2 GLY A 29 37.248 28.438 17.883 1.00 74.04 H new ATOM 0 HA3 GLY A 29 36.797 26.825 17.366 1.00 74.04 H new ATOM 439 N ILE A 30 37.519 27.860 14.684 1.00 33.45 N ATOM 440 CA ILE A 30 38.431 27.904 13.549 1.00 44.30 C ATOM 441 C ILE A 30 38.615 29.332 13.047 1.00 3.52 C ATOM 442 O ILE A 30 39.515 29.612 12.255 1.00 3.14 O ATOM 443 CB ILE A 30 37.930 27.025 12.388 1.00 34.04 C ATOM 444 CG1 ILE A 30 37.564 25.629 12.898 1.00 11.51 C ATOM 445 CG2 ILE A 30 38.985 26.936 11.296 1.00 1.24 C ATOM 446 CD1 ILE A 30 36.948 24.742 11.840 1.00 74.23 C ATOM 0 H ILE A 30 36.534 27.788 14.431 1.00 33.45 H new ATOM 0 HA ILE A 30 39.388 27.517 13.899 1.00 44.30 H new ATOM 0 HB ILE A 30 37.036 27.483 11.965 1.00 34.04 H new ATOM 0 HG12 ILE A 30 38.460 25.147 13.288 1.00 11.51 H new ATOM 0 HG13 ILE A 30 36.867 25.726 13.730 1.00 11.51 H new ATOM 0 HG21 ILE A 30 38.615 26.311 10.483 1.00 1.24 H new ATOM 0 HG22 ILE A 30 39.201 27.935 10.917 1.00 1.24 H new ATOM 0 HG23 ILE A 30 39.896 26.498 11.705 1.00 1.24 H new ATOM 0 HD11 ILE A 30 36.714 23.769 12.272 1.00 74.23 H new ATOM 0 HD12 ILE A 30 36.033 25.203 11.467 1.00 74.23 H new ATOM 0 HD13 ILE A 30 37.652 24.614 11.018 1.00 74.23 H new ATOM 458 N SER A 31 37.757 30.233 13.515 1.00 41.30 N ATOM 459 CA SER A 31 37.823 31.633 13.112 1.00 3.34 C ATOM 460 C SER A 31 38.288 32.510 14.271 1.00 12.31 C ATOM 461 O SER A 31 38.410 33.728 14.133 1.00 61.54 O ATOM 462 CB SER A 31 36.457 32.108 12.615 1.00 73.14 C ATOM 463 OG SER A 31 36.500 32.429 11.235 1.00 33.30 O ATOM 0 H SER A 31 37.008 30.019 14.173 1.00 41.30 H new ATOM 0 HA SER A 31 38.546 31.718 12.301 1.00 3.34 H new ATOM 0 HB2 SER A 31 35.713 31.330 12.788 1.00 73.14 H new ATOM 0 HB3 SER A 31 36.143 32.982 13.185 1.00 73.14 H new ATOM 0 HG SER A 31 35.614 32.728 10.941 1.00 33.30 H new ATOM 469 N ASP A 32 38.545 31.883 15.413 1.00 20.14 N ATOM 470 CA ASP A 32 38.997 32.605 16.597 1.00 23.52 C ATOM 471 C ASP A 32 40.179 33.510 16.263 1.00 14.12 C ATOM 472 O ASP A 32 40.914 33.284 15.302 1.00 74.41 O ATOM 473 CB ASP A 32 39.389 31.621 17.702 1.00 55.35 C ATOM 474 CG ASP A 32 38.328 31.508 18.779 1.00 55.25 C ATOM 475 OD1 ASP A 32 37.679 32.531 19.082 1.00 40.23 O ATOM 476 OD2 ASP A 32 38.146 30.397 19.319 1.00 62.21 O ATOM 0 H ASP A 32 38.448 30.876 15.544 1.00 20.14 H new ATOM 0 HA ASP A 32 38.174 33.227 16.949 1.00 23.52 H new ATOM 0 HB2 ASP A 32 39.564 30.638 17.264 1.00 55.35 H new ATOM 0 HB3 ASP A 32 40.328 31.941 18.153 1.00 55.35 H new ATOM 481 N PRO A 33 40.366 34.562 17.074 1.00 23.33 N ATOM 482 CA PRO A 33 41.457 35.523 16.885 1.00 54.03 C ATOM 483 C PRO A 33 42.822 34.918 17.191 1.00 5.42 C ATOM 484 O PRO A 33 43.770 35.082 16.423 1.00 52.30 O ATOM 485 CB PRO A 33 41.127 36.635 17.884 1.00 24.43 C ATOM 486 CG PRO A 33 40.315 35.967 18.940 1.00 62.35 C ATOM 487 CD PRO A 33 39.529 34.893 18.239 1.00 11.04 C ATOM 0 HA PRO A 33 41.524 35.866 15.852 1.00 54.03 H new ATOM 0 HB2 PRO A 33 42.033 37.075 18.300 1.00 24.43 H new ATOM 0 HB3 PRO A 33 40.570 37.442 17.408 1.00 24.43 H new ATOM 0 HG2 PRO A 33 40.954 35.541 19.713 1.00 62.35 H new ATOM 0 HG3 PRO A 33 39.652 36.679 19.431 1.00 62.35 H new ATOM 0 HD2 PRO A 33 39.373 34.026 18.881 1.00 11.04 H new ATOM 0 HD3 PRO A 33 38.544 35.248 17.938 1.00 11.04 H new ATOM 495 N GLN A 34 42.916 34.219 18.318 1.00 54.13 N ATOM 496 CA GLN A 34 44.167 33.590 18.725 1.00 53.43 C ATOM 497 C GLN A 34 44.723 32.712 17.609 1.00 74.30 C ATOM 498 O GLN A 34 45.932 32.502 17.514 1.00 23.23 O ATOM 499 CB GLN A 34 43.955 32.756 19.989 1.00 0.44 C ATOM 500 CG GLN A 34 43.718 33.592 21.237 1.00 55.23 C ATOM 501 CD GLN A 34 44.677 33.251 22.360 1.00 60.34 C ATOM 502 OE1 GLN A 34 45.849 32.957 22.122 1.00 20.33 O ATOM 503 NE2 GLN A 34 44.184 33.288 23.592 1.00 71.21 N ATOM 0 H GLN A 34 42.141 34.074 18.965 1.00 54.13 H new ATOM 0 HA GLN A 34 44.889 34.379 18.936 1.00 53.43 H new ATOM 0 HB2 GLN A 34 43.103 32.093 19.838 1.00 0.44 H new ATOM 0 HB3 GLN A 34 44.828 32.122 20.147 1.00 0.44 H new ATOM 0 HG2 GLN A 34 43.819 34.648 20.987 1.00 55.23 H new ATOM 0 HG3 GLN A 34 42.694 33.442 21.581 1.00 55.23 H new ATOM 0 HE21 GLN A 34 43.206 33.537 23.743 1.00 71.21 H new ATOM 0 HE22 GLN A 34 44.783 33.068 24.388 1.00 71.21 H new ATOM 512 N HIS A 35 43.831 32.200 16.766 1.00 64.21 N ATOM 513 CA HIS A 35 44.233 31.343 15.656 1.00 43.33 C ATOM 514 C HIS A 35 45.332 32.005 14.829 1.00 21.23 C ATOM 515 O HIS A 35 46.297 31.354 14.428 1.00 2.33 O ATOM 516 CB HIS A 35 43.030 31.027 14.766 1.00 4.34 C ATOM 517 CG HIS A 35 42.957 29.591 14.347 1.00 55.53 C ATOM 518 ND1 HIS A 35 41.811 29.012 13.844 1.00 53.44 N ATOM 519 CD2 HIS A 35 43.896 28.617 14.356 1.00 31.01 C ATOM 520 CE1 HIS A 35 42.048 27.743 13.563 1.00 11.52 C ATOM 521 NE2 HIS A 35 43.306 27.478 13.865 1.00 43.34 N ATOM 0 H HIS A 35 42.826 32.364 16.830 1.00 64.21 H new ATOM 0 HA HIS A 35 44.623 30.413 16.070 1.00 43.33 H new ATOM 0 HB2 HIS A 35 42.116 31.289 15.298 1.00 4.34 H new ATOM 0 HB3 HIS A 35 43.072 31.655 13.876 1.00 4.34 H new ATOM 0 HD2 HIS A 35 44.919 28.717 14.688 1.00 31.01 H new ATOM 0 HE1 HIS A 35 41.335 27.042 13.156 1.00 11.52 H new ATOM 0 HE2 HIS A 35 43.765 26.574 13.752 1.00 43.34 H new ATOM 529 N ARG A 36 45.178 33.301 14.578 1.00 31.30 N ATOM 530 CA ARG A 36 46.156 34.049 13.798 1.00 51.32 C ATOM 531 C ARG A 36 47.505 34.088 14.510 1.00 52.10 C ATOM 532 O ARG A 36 48.556 34.052 13.871 1.00 45.40 O ATOM 533 CB ARG A 36 45.658 35.474 13.548 1.00 51.01 C ATOM 534 CG ARG A 36 45.368 35.770 12.086 1.00 54.04 C ATOM 535 CD ARG A 36 45.340 37.266 11.815 1.00 42.21 C ATOM 536 NE ARG A 36 44.210 37.649 10.973 1.00 44.44 N ATOM 537 CZ ARG A 36 43.993 38.891 10.555 1.00 43.44 C ATOM 538 NH1 ARG A 36 44.825 39.865 10.899 1.00 51.04 N ATOM 539 NH2 ARG A 36 42.943 39.161 9.790 1.00 12.52 N ATOM 0 H ARG A 36 44.385 33.854 14.903 1.00 31.30 H new ATOM 0 HA ARG A 36 46.284 33.543 12.841 1.00 51.32 H new ATOM 0 HB2 ARG A 36 44.752 35.640 14.130 1.00 51.01 H new ATOM 0 HB3 ARG A 36 46.405 36.180 13.912 1.00 51.01 H new ATOM 0 HG2 ARG A 36 46.127 35.300 11.461 1.00 54.04 H new ATOM 0 HG3 ARG A 36 44.410 35.331 11.808 1.00 54.04 H new ATOM 0 HD2 ARG A 36 45.286 37.805 12.761 1.00 42.21 H new ATOM 0 HD3 ARG A 36 46.270 37.564 11.331 1.00 42.21 H new ATOM 0 HE ARG A 36 43.551 36.923 10.690 1.00 44.44 H new ATOM 0 HH11 ARG A 36 45.634 39.661 11.486 1.00 51.04 H new ATOM 0 HH12 ARG A 36 44.656 40.818 10.577 1.00 51.04 H new ATOM 0 HH21 ARG A 36 42.302 38.414 9.522 1.00 12.52 H new ATOM 0 HH22 ARG A 36 42.777 40.115 9.470 1.00 12.52 H new ATOM 553 N ARG A 37 47.466 34.162 15.836 1.00 30.14 N ATOM 554 CA ARG A 37 48.685 34.207 16.635 1.00 12.41 C ATOM 555 C ARG A 37 49.350 32.835 16.690 1.00 44.41 C ATOM 556 O ARG A 37 50.575 32.730 16.754 1.00 64.51 O ATOM 557 CB ARG A 37 48.373 34.692 18.052 1.00 24.03 C ATOM 558 CG ARG A 37 48.531 36.193 18.231 1.00 11.20 C ATOM 559 CD ARG A 37 47.975 36.656 19.568 1.00 13.34 C ATOM 560 NE ARG A 37 47.867 38.111 19.642 1.00 20.12 N ATOM 561 CZ ARG A 37 46.880 38.804 19.086 1.00 34.11 C ATOM 562 NH1 ARG A 37 45.920 38.178 18.419 1.00 14.03 N ATOM 563 NH2 ARG A 37 46.851 40.126 19.197 1.00 72.11 N ATOM 0 H ARG A 37 46.604 34.192 16.380 1.00 30.14 H new ATOM 0 HA ARG A 37 49.374 34.907 16.162 1.00 12.41 H new ATOM 0 HB2 ARG A 37 47.351 34.410 18.307 1.00 24.03 H new ATOM 0 HB3 ARG A 37 49.030 34.180 18.755 1.00 24.03 H new ATOM 0 HG2 ARG A 37 49.586 36.460 18.162 1.00 11.20 H new ATOM 0 HG3 ARG A 37 48.017 36.713 17.422 1.00 11.20 H new ATOM 0 HD2 ARG A 37 46.992 36.211 19.726 1.00 13.34 H new ATOM 0 HD3 ARG A 37 48.619 36.299 20.372 1.00 13.34 H new ATOM 0 HE ARG A 37 48.589 38.623 20.149 1.00 20.12 H new ATOM 0 HH11 ARG A 37 45.939 37.162 18.332 1.00 14.03 H new ATOM 0 HH12 ARG A 37 45.163 38.713 17.993 1.00 14.03 H new ATOM 0 HH21 ARG A 37 47.587 40.611 19.710 1.00 72.11 H new ATOM 0 HH22 ARG A 37 46.092 40.657 18.769 1.00 72.11 H new ATOM 577 N LYS A 38 48.535 31.787 16.665 1.00 61.41 N ATOM 578 CA LYS A 38 49.043 30.421 16.711 1.00 61.32 C ATOM 579 C LYS A 38 49.480 29.956 15.325 1.00 23.14 C ATOM 580 O LYS A 38 50.295 29.041 15.195 1.00 40.34 O ATOM 581 CB LYS A 38 47.974 29.475 17.264 1.00 40.43 C ATOM 582 CG LYS A 38 48.386 28.775 18.547 1.00 65.44 C ATOM 583 CD LYS A 38 47.319 27.801 19.018 1.00 1.54 C ATOM 584 CE LYS A 38 46.352 28.462 19.989 1.00 50.34 C ATOM 585 NZ LYS A 38 46.974 28.691 21.322 1.00 10.31 N ATOM 0 H LYS A 38 47.519 31.857 16.613 1.00 61.41 H new ATOM 0 HA LYS A 38 49.910 30.405 17.371 1.00 61.32 H new ATOM 0 HB2 LYS A 38 47.060 30.040 17.446 1.00 40.43 H new ATOM 0 HB3 LYS A 38 47.740 28.724 16.509 1.00 40.43 H new ATOM 0 HG2 LYS A 38 49.322 28.241 18.386 1.00 65.44 H new ATOM 0 HG3 LYS A 38 48.571 29.517 19.324 1.00 65.44 H new ATOM 0 HD2 LYS A 38 46.769 27.418 18.158 1.00 1.54 H new ATOM 0 HD3 LYS A 38 47.793 26.946 19.500 1.00 1.54 H new ATOM 0 HE2 LYS A 38 46.017 29.414 19.576 1.00 50.34 H new ATOM 0 HE3 LYS A 38 45.468 27.835 20.104 1.00 50.34 H new ATOM 0 HZ1 LYS A 38 46.231 28.884 22.023 1.00 10.31 H new ATOM 0 HZ2 LYS A 38 47.507 27.845 21.606 1.00 10.31 H new ATOM 0 HZ3 LYS A 38 47.619 29.505 21.269 1.00 10.31 H new ATOM 599 N LEU A 39 48.936 30.592 14.294 1.00 73.40 N ATOM 600 CA LEU A 39 49.271 30.244 12.917 1.00 10.24 C ATOM 601 C LEU A 39 50.471 31.049 12.430 1.00 43.05 C ATOM 602 O LEU A 39 51.165 30.645 11.495 1.00 52.30 O ATOM 603 CB LEU A 39 48.071 30.491 12.002 1.00 72.14 C ATOM 604 CG LEU A 39 48.052 29.701 10.692 1.00 1.23 C ATOM 605 CD1 LEU A 39 47.368 28.357 10.889 1.00 12.41 C ATOM 606 CD2 LEU A 39 47.359 30.500 9.598 1.00 71.52 C ATOM 0 H LEU A 39 48.261 31.351 14.385 1.00 73.40 H new ATOM 0 HA LEU A 39 49.530 29.186 12.887 1.00 10.24 H new ATOM 0 HB2 LEU A 39 47.162 30.258 12.557 1.00 72.14 H new ATOM 0 HB3 LEU A 39 48.035 31.554 11.763 1.00 72.14 H new ATOM 0 HG LEU A 39 49.082 29.519 10.384 1.00 1.23 H new ATOM 0 HD11 LEU A 39 47.364 27.809 9.947 1.00 12.41 H new ATOM 0 HD12 LEU A 39 47.907 27.781 11.641 1.00 12.41 H new ATOM 0 HD13 LEU A 39 46.342 28.516 11.221 1.00 12.41 H new ATOM 0 HD21 LEU A 39 47.355 29.923 8.673 1.00 71.52 H new ATOM 0 HD22 LEU A 39 46.333 30.713 9.898 1.00 71.52 H new ATOM 0 HD23 LEU A 39 47.892 31.437 9.438 1.00 71.52 H new ATOM 618 N LEU A 40 50.712 32.188 13.069 1.00 5.11 N ATOM 619 CA LEU A 40 51.831 33.050 12.702 1.00 22.51 C ATOM 620 C LEU A 40 53.157 32.441 13.149 1.00 75.23 C ATOM 621 O LEU A 40 54.112 32.375 12.375 1.00 15.13 O ATOM 622 CB LEU A 40 51.658 34.436 13.325 1.00 43.14 C ATOM 623 CG LEU A 40 52.742 35.462 12.990 1.00 21.34 C ATOM 624 CD1 LEU A 40 52.861 35.641 11.485 1.00 50.40 C ATOM 625 CD2 LEU A 40 52.444 36.792 13.666 1.00 11.13 C ATOM 0 H LEU A 40 50.148 32.537 13.844 1.00 5.11 H new ATOM 0 HA LEU A 40 51.844 33.145 11.616 1.00 22.51 H new ATOM 0 HB2 LEU A 40 50.695 34.837 13.008 1.00 43.14 H new ATOM 0 HB3 LEU A 40 51.615 34.323 14.408 1.00 43.14 H new ATOM 0 HG LEU A 40 53.695 35.091 13.367 1.00 21.34 H new ATOM 0 HD11 LEU A 40 53.637 36.375 11.266 1.00 50.40 H new ATOM 0 HD12 LEU A 40 53.122 34.688 11.025 1.00 50.40 H new ATOM 0 HD13 LEU A 40 51.909 35.989 11.084 1.00 50.40 H new ATOM 0 HD21 LEU A 40 53.225 37.510 13.417 1.00 11.13 H new ATOM 0 HD22 LEU A 40 51.481 37.168 13.320 1.00 11.13 H new ATOM 0 HD23 LEU A 40 52.411 36.652 14.746 1.00 11.13 H new ATOM 637 N GLN A 41 53.205 31.995 14.400 1.00 5.51 N ATOM 638 CA GLN A 41 54.414 31.390 14.948 1.00 14.54 C ATOM 639 C GLN A 41 54.680 30.031 14.310 1.00 53.31 C ATOM 640 O GLN A 41 55.818 29.566 14.269 1.00 22.05 O ATOM 641 CB GLN A 41 54.290 31.239 16.466 1.00 41.25 C ATOM 642 CG GLN A 41 53.298 30.169 16.891 1.00 11.25 C ATOM 643 CD GLN A 41 53.970 28.857 17.244 1.00 22.00 C ATOM 644 OE1 GLN A 41 55.025 28.838 17.879 1.00 61.51 O ATOM 645 NE2 GLN A 41 53.362 27.751 16.833 1.00 33.51 N ATOM 0 H GLN A 41 52.422 32.041 15.053 1.00 5.51 H new ATOM 0 HA GLN A 41 55.254 32.047 14.722 1.00 14.54 H new ATOM 0 HB2 GLN A 41 55.269 31.000 16.880 1.00 41.25 H new ATOM 0 HB3 GLN A 41 53.987 32.194 16.894 1.00 41.25 H new ATOM 0 HG2 GLN A 41 52.731 30.525 17.751 1.00 11.25 H new ATOM 0 HG3 GLN A 41 52.583 30.001 16.086 1.00 11.25 H new ATOM 0 HE21 GLN A 41 52.489 27.814 16.309 1.00 33.51 H new ATOM 0 HE22 GLN A 41 53.768 26.839 17.041 1.00 33.51 H new ATOM 654 N ALA A 42 53.622 29.399 13.813 1.00 53.34 N ATOM 655 CA ALA A 42 53.742 28.094 13.175 1.00 54.24 C ATOM 656 C ALA A 42 54.075 28.236 11.693 1.00 33.23 C ATOM 657 O ALA A 42 54.709 27.362 11.104 1.00 63.51 O ATOM 658 CB ALA A 42 52.457 27.299 13.355 1.00 22.40 C ATOM 0 H ALA A 42 52.672 29.770 13.840 1.00 53.34 H new ATOM 0 HA ALA A 42 54.560 27.556 13.655 1.00 54.24 H new ATOM 0 HB1 ALA A 42 52.560 26.327 12.874 1.00 22.40 H new ATOM 0 HB2 ALA A 42 52.262 27.159 14.418 1.00 22.40 H new ATOM 0 HB3 ALA A 42 51.627 27.842 12.902 1.00 22.40 H new ATOM 664 N ALA A 43 53.642 29.342 11.097 1.00 30.03 N ATOM 665 CA ALA A 43 53.896 29.598 9.685 1.00 53.10 C ATOM 666 C ALA A 43 55.253 30.263 9.483 1.00 41.11 C ATOM 667 O ALA A 43 55.842 30.179 8.405 1.00 71.50 O ATOM 668 CB ALA A 43 52.790 30.463 9.098 1.00 33.33 C ATOM 0 H ALA A 43 53.114 30.075 11.570 1.00 30.03 H new ATOM 0 HA ALA A 43 53.909 28.640 9.164 1.00 53.10 H new ATOM 0 HB1 ALA A 43 52.993 30.646 8.043 1.00 33.33 H new ATOM 0 HB2 ALA A 43 51.834 29.950 9.200 1.00 33.33 H new ATOM 0 HB3 ALA A 43 52.750 31.413 9.630 1.00 33.33 H new ATOM 674 N ARG A 44 55.744 30.925 10.526 1.00 72.23 N ATOM 675 CA ARG A 44 57.031 31.606 10.461 1.00 22.14 C ATOM 676 C ARG A 44 58.174 30.600 10.360 1.00 21.04 C ATOM 677 O ARG A 44 59.165 30.880 9.687 1.00 33.31 O ATOM 678 CB ARG A 44 57.225 32.492 11.693 1.00 42.51 C ATOM 679 CG ARG A 44 56.591 33.867 11.560 1.00 51.33 C ATOM 680 CD ARG A 44 57.600 34.974 11.823 1.00 51.20 C ATOM 681 NE ARG A 44 58.035 34.998 13.217 1.00 14.30 N ATOM 682 CZ ARG A 44 59.037 35.748 13.661 1.00 23.23 C ATOM 683 NH1 ARG A 44 59.705 36.531 12.825 1.00 31.13 N ATOM 684 NH2 ARG A 44 59.374 35.715 14.944 1.00 15.45 N ATOM 0 H ARG A 44 55.270 31.004 11.426 1.00 72.23 H new ATOM 0 HA ARG A 44 57.039 32.230 9.567 1.00 22.14 H new ATOM 0 HB2 ARG A 44 56.802 31.989 12.562 1.00 42.51 H new ATOM 0 HB3 ARG A 44 58.292 32.610 11.881 1.00 42.51 H new ATOM 0 HG2 ARG A 44 56.176 33.982 10.559 1.00 51.33 H new ATOM 0 HG3 ARG A 44 55.761 33.956 12.261 1.00 51.33 H new ATOM 0 HD2 ARG A 44 58.466 34.837 11.175 1.00 51.20 H new ATOM 0 HD3 ARG A 44 57.158 35.936 11.565 1.00 51.20 H new ATOM 0 HE ARG A 44 57.542 34.406 13.886 1.00 14.30 H new ATOM 0 HH11 ARG A 44 59.450 36.558 11.838 1.00 31.13 H new ATOM 0 HH12 ARG A 44 60.474 37.106 13.169 1.00 31.13 H new ATOM 0 HH21 ARG A 44 58.863 35.113 15.590 1.00 15.45 H new ATOM 0 HH22 ARG A 44 60.144 36.291 15.284 1.00 15.45 H new