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= -0.368 X(o=-0.37,f=-0.2) 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) USER MOD Single : A 35 HIS : no HD1:sc= -0.952 K(o=-0.95,f=-1.6) 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) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 15.699 17.178 10.353 1.00 13.32 N ATOM 196 CA PHE A 14 16.215 17.637 11.638 1.00 51.05 C ATOM 197 C PHE A 14 17.740 17.605 11.653 1.00 4.13 C ATOM 198 O PHE A 14 18.386 18.490 12.217 1.00 54.32 O ATOM 199 CB PHE A 14 15.664 16.770 12.772 1.00 53.43 C ATOM 200 CG PHE A 14 16.102 17.219 14.136 1.00 13.44 C ATOM 201 CD1 PHE A 14 15.906 18.529 14.545 1.00 32.34 C ATOM 202 CD2 PHE A 14 16.709 16.332 15.010 1.00 11.24 C ATOM 203 CE1 PHE A 14 16.309 18.944 15.800 1.00 13.44 C ATOM 204 CE2 PHE A 14 17.114 16.742 16.267 1.00 55.11 C ATOM 205 CZ PHE A 14 16.912 18.050 16.663 1.00 61.14 C ATOM 0 HA PHE A 14 15.889 18.666 11.786 1.00 51.05 H new ATOM 0 HB2 PHE A 14 14.575 16.777 12.728 1.00 53.43 H new ATOM 0 HB3 PHE A 14 15.982 15.739 12.618 1.00 53.43 H new ATOM 0 HD1 PHE A 14 15.433 19.233 13.876 1.00 32.34 H new ATOM 0 HD2 PHE A 14 16.868 15.308 14.706 1.00 11.24 H new ATOM 0 HE1 PHE A 14 16.152 19.968 16.106 1.00 13.44 H new ATOM 0 HE2 PHE A 14 17.588 16.041 16.938 1.00 55.11 H new ATOM 0 HZ PHE A 14 17.225 18.373 17.645 1.00 61.14 H new ATOM 215 N LEU A 15 18.311 16.579 11.032 1.00 50.24 N ATOM 216 CA LEU A 15 19.761 16.430 10.974 1.00 40.14 C ATOM 217 C LEU A 15 20.420 17.706 10.460 1.00 54.25 C ATOM 218 O LEU A 15 21.455 18.131 10.970 1.00 42.45 O ATOM 219 CB LEU A 15 20.137 15.251 10.075 1.00 73.14 C ATOM 220 CG LEU A 15 20.816 14.069 10.767 1.00 60.21 C ATOM 221 CD1 LEU A 15 22.162 14.487 11.339 1.00 72.43 C ATOM 222 CD2 LEU A 15 19.921 13.506 11.861 1.00 21.52 C ATOM 0 H LEU A 15 17.792 15.838 10.561 1.00 50.24 H new ATOM 0 HA LEU A 15 20.122 16.238 11.984 1.00 40.14 H new ATOM 0 HB2 LEU A 15 19.232 14.889 9.587 1.00 73.14 H new ATOM 0 HB3 LEU A 15 20.799 15.616 9.290 1.00 73.14 H new ATOM 0 HG LEU A 15 20.986 13.287 10.026 1.00 60.21 H new ATOM 0 HD11 LEU A 15 22.631 13.633 11.828 1.00 72.43 H new ATOM 0 HD12 LEU A 15 22.805 14.842 10.534 1.00 72.43 H new ATOM 0 HD13 LEU A 15 22.016 15.286 12.066 1.00 72.43 H new ATOM 0 HD21 LEU A 15 20.420 12.665 12.343 1.00 21.52 H new ATOM 0 HD22 LEU A 15 19.719 14.281 12.601 1.00 21.52 H new ATOM 0 HD23 LEU A 15 18.981 13.168 11.424 1.00 21.52 H new ATOM 234 N GLY A 16 19.810 18.314 9.447 1.00 55.44 N ATOM 235 CA GLY A 16 20.350 19.537 8.882 1.00 54.23 C ATOM 236 C GLY A 16 20.620 20.593 9.935 1.00 33.25 C ATOM 237 O GLY A 16 21.771 20.948 10.187 1.00 40.53 O ATOM 0 H GLY A 16 18.952 17.981 9.008 1.00 55.44 H new ATOM 0 HA2 GLY A 16 21.276 19.311 8.353 1.00 54.23 H new ATOM 0 HA3 GLY A 16 19.651 19.933 8.146 1.00 54.23 H new ATOM 241 N SER A 17 19.556 21.097 10.553 1.00 73.53 N ATOM 242 CA SER A 17 19.683 22.122 11.581 1.00 0.14 C ATOM 243 C SER A 17 20.678 21.693 12.656 1.00 52.32 C ATOM 244 O SER A 17 21.381 22.522 13.232 1.00 63.13 O ATOM 245 CB SER A 17 18.321 22.409 12.217 1.00 41.14 C ATOM 246 OG SER A 17 17.778 23.624 11.730 1.00 15.14 O ATOM 0 H SER A 17 18.596 20.811 10.359 1.00 73.53 H new ATOM 0 HA SER A 17 20.054 23.031 11.108 1.00 0.14 H new ATOM 0 HB2 SER A 17 17.636 21.589 12.003 1.00 41.14 H new ATOM 0 HB3 SER A 17 18.426 22.462 13.301 1.00 41.14 H new ATOM 0 HG SER A 17 16.907 23.785 12.150 1.00 15.14 H new ATOM 252 N ASN A 18 20.730 20.392 12.920 1.00 75.33 N ATOM 253 CA ASN A 18 21.637 19.851 13.925 1.00 2.32 C ATOM 254 C ASN A 18 23.091 20.036 13.501 1.00 1.43 C ATOM 255 O ASN A 18 23.903 20.580 14.250 1.00 21.44 O ATOM 256 CB ASN A 18 21.347 18.367 14.159 1.00 44.21 C ATOM 257 CG ASN A 18 21.154 18.040 15.627 1.00 0.10 C ATOM 258 OD1 ASN A 18 21.862 18.561 16.489 1.00 14.50 O ATOM 259 ND2 ASN A 18 20.192 17.172 15.918 1.00 51.32 N ATOM 0 H ASN A 18 20.154 19.692 12.452 1.00 75.33 H new ATOM 0 HA ASN A 18 21.476 20.396 14.855 1.00 2.32 H new ATOM 0 HB2 ASN A 18 20.452 18.083 13.606 1.00 44.21 H new ATOM 0 HB3 ASN A 18 22.169 17.772 13.762 1.00 44.21 H new ATOM 0 HD21 ASN A 18 20.016 16.913 16.889 1.00 51.32 H new ATOM 0 HD22 ASN A 18 19.629 16.765 15.171 1.00 51.32 H new ATOM 266 N VAL A 19 23.412 19.581 12.294 1.00 5.44 N ATOM 267 CA VAL A 19 24.768 19.698 11.769 1.00 14.13 C ATOM 268 C VAL A 19 25.283 21.128 11.891 1.00 72.23 C ATOM 269 O VAL A 19 26.482 21.355 12.048 1.00 61.31 O ATOM 270 CB VAL A 19 24.837 19.263 10.294 1.00 61.45 C ATOM 271 CG1 VAL A 19 26.276 19.274 9.800 1.00 20.05 C ATOM 272 CG2 VAL A 19 24.214 17.886 10.115 1.00 45.22 C ATOM 0 H VAL A 19 22.752 19.128 11.661 1.00 5.44 H new ATOM 0 HA VAL A 19 25.397 19.037 12.365 1.00 14.13 H new ATOM 0 HB VAL A 19 24.268 19.975 9.697 1.00 61.45 H new ATOM 0 HG11 VAL A 19 26.304 18.964 8.755 1.00 20.05 H new ATOM 0 HG12 VAL A 19 26.684 20.281 9.891 1.00 20.05 H new ATOM 0 HG13 VAL A 19 26.872 18.586 10.399 1.00 20.05 H new ATOM 0 HG21 VAL A 19 24.271 17.594 9.066 1.00 45.22 H new ATOM 0 HG22 VAL A 19 24.754 17.161 10.724 1.00 45.22 H new ATOM 0 HG23 VAL A 19 23.170 17.916 10.427 1.00 45.22 H new ATOM 282 N MET A 20 24.368 22.089 11.817 1.00 31.11 N ATOM 283 CA MET A 20 24.730 23.498 11.921 1.00 70.33 C ATOM 284 C MET A 20 24.980 23.889 13.374 1.00 50.44 C ATOM 285 O MET A 20 25.861 24.698 13.664 1.00 32.14 O ATOM 286 CB MET A 20 23.626 24.375 11.326 1.00 24.04 C ATOM 287 CG MET A 20 23.943 25.861 11.368 1.00 42.15 C ATOM 288 SD MET A 20 22.464 26.889 11.287 1.00 0.04 S ATOM 289 CE MET A 20 22.311 27.126 9.519 1.00 64.54 C ATOM 0 H MET A 20 23.371 21.918 11.686 1.00 31.11 H new ATOM 0 HA MET A 20 25.650 23.654 11.358 1.00 70.33 H new ATOM 0 HB2 MET A 20 23.454 24.077 10.292 1.00 24.04 H new ATOM 0 HB3 MET A 20 22.698 24.194 11.868 1.00 24.04 H new ATOM 0 HG2 MET A 20 24.488 26.087 12.285 1.00 42.15 H new ATOM 0 HG3 MET A 20 24.601 26.112 10.536 1.00 42.15 H new ATOM 0 HE1 MET A 20 21.438 27.745 9.309 1.00 64.54 H new ATOM 0 HE2 MET A 20 23.206 27.620 9.139 1.00 64.54 H new ATOM 0 HE3 MET A 20 22.196 26.158 9.031 1.00 64.54 H new ATOM 299 N GLU A 21 24.199 23.311 14.281 1.00 40.03 N ATOM 300 CA GLU A 21 24.336 23.602 15.703 1.00 65.21 C ATOM 301 C GLU A 21 25.607 22.972 16.267 1.00 74.51 C ATOM 302 O GLU A 21 26.158 23.445 17.260 1.00 33.41 O ATOM 303 CB GLU A 21 23.116 23.091 16.471 1.00 31.50 C ATOM 304 CG GLU A 21 23.297 23.103 17.980 1.00 51.24 C ATOM 305 CD GLU A 21 22.050 23.559 18.713 1.00 63.20 C ATOM 306 OE1 GLU A 21 20.943 23.393 18.161 1.00 34.01 O ATOM 307 OE2 GLU A 21 22.183 24.081 19.840 1.00 42.34 O ATOM 0 H GLU A 21 23.465 22.639 14.056 1.00 40.03 H new ATOM 0 HA GLU A 21 24.403 24.683 15.822 1.00 65.21 H new ATOM 0 HB2 GLU A 21 22.252 23.703 16.212 1.00 31.50 H new ATOM 0 HB3 GLU A 21 22.894 22.074 16.148 1.00 31.50 H new ATOM 0 HG2 GLU A 21 23.567 22.103 18.318 1.00 51.24 H new ATOM 0 HG3 GLU A 21 24.127 23.761 18.238 1.00 51.24 H new ATOM 314 N GLU A 22 26.064 21.901 15.625 1.00 22.13 N ATOM 315 CA GLU A 22 27.268 21.205 16.064 1.00 43.02 C ATOM 316 C GLU A 22 28.520 21.892 15.526 1.00 62.12 C ATOM 317 O GLU A 22 29.561 21.908 16.182 1.00 44.14 O ATOM 318 CB GLU A 22 27.237 19.746 15.605 1.00 74.24 C ATOM 319 CG GLU A 22 25.876 19.088 15.760 1.00 13.12 C ATOM 320 CD GLU A 22 25.956 17.736 16.442 1.00 53.00 C ATOM 321 OE1 GLU A 22 26.701 17.616 17.437 1.00 71.55 O ATOM 322 OE2 GLU A 22 25.272 16.798 15.980 1.00 0.33 O ATOM 0 H GLU A 22 25.619 21.497 14.801 1.00 22.13 H new ATOM 0 HA GLU A 22 27.297 21.235 17.153 1.00 43.02 H new ATOM 0 HB2 GLU A 22 27.538 19.697 14.559 1.00 74.24 H new ATOM 0 HB3 GLU A 22 27.973 19.179 16.175 1.00 74.24 H new ATOM 0 HG2 GLU A 22 25.223 19.743 16.336 1.00 13.12 H new ATOM 0 HG3 GLU A 22 25.420 18.969 14.777 1.00 13.12 H new ATOM 329 N GLN A 23 28.409 22.457 14.328 1.00 64.01 N ATOM 330 CA GLN A 23 29.532 23.144 13.701 1.00 4.01 C ATOM 331 C GLN A 23 29.600 24.600 14.151 1.00 74.22 C ATOM 332 O GLN A 23 30.657 25.229 14.095 1.00 35.31 O ATOM 333 CB GLN A 23 29.415 23.073 12.178 1.00 52.44 C ATOM 334 CG GLN A 23 30.682 22.589 11.491 1.00 33.24 C ATOM 335 CD GLN A 23 30.679 22.863 10.000 1.00 23.04 C ATOM 336 OE1 GLN A 23 31.493 23.639 9.499 1.00 64.22 O ATOM 337 NE2 GLN A 23 29.762 22.226 9.283 1.00 74.05 N ATOM 0 H GLN A 23 27.554 22.453 13.773 1.00 64.01 H new ATOM 0 HA GLN A 23 30.450 22.644 14.011 1.00 4.01 H new ATOM 0 HB2 GLN A 23 28.593 22.407 11.916 1.00 52.44 H new ATOM 0 HB3 GLN A 23 29.159 24.061 11.795 1.00 52.44 H new ATOM 0 HG2 GLN A 23 31.545 23.076 11.944 1.00 33.24 H new ATOM 0 HG3 GLN A 23 30.796 21.518 11.659 1.00 33.24 H new ATOM 0 HE21 GLN A 23 29.107 21.592 9.740 1.00 74.05 H new ATOM 0 HE22 GLN A 23 29.712 22.371 8.275 1.00 74.05 H new ATOM 346 N ASP A 24 28.465 25.129 14.596 1.00 44.24 N ATOM 347 CA ASP A 24 28.395 26.511 15.056 1.00 45.23 C ATOM 348 C ASP A 24 28.995 26.650 16.451 1.00 3.35 C ATOM 349 O ASP A 24 29.552 27.693 16.799 1.00 60.24 O ATOM 350 CB ASP A 24 26.945 26.997 15.060 1.00 42.14 C ATOM 351 CG ASP A 24 26.826 28.459 15.442 1.00 54.31 C ATOM 352 OD1 ASP A 24 27.792 29.215 15.209 1.00 64.03 O ATOM 353 OD2 ASP A 24 25.765 28.848 15.973 1.00 12.25 O ATOM 0 H ASP A 24 27.582 24.622 14.648 1.00 44.24 H new ATOM 0 HA ASP A 24 28.974 27.127 14.368 1.00 45.23 H new ATOM 0 HB2 ASP A 24 26.512 26.846 14.071 1.00 42.14 H new ATOM 0 HB3 ASP A 24 26.364 26.394 15.758 1.00 42.14 H new ATOM 358 N LEU A 25 28.877 25.594 17.248 1.00 3.03 N ATOM 359 CA LEU A 25 29.407 25.598 18.608 1.00 50.04 C ATOM 360 C LEU A 25 30.919 25.395 18.603 1.00 34.45 C ATOM 361 O LEU A 25 31.612 25.803 19.535 1.00 23.31 O ATOM 362 CB LEU A 25 28.736 24.505 19.441 1.00 70.43 C ATOM 363 CG LEU A 25 27.878 24.985 20.612 1.00 23.41 C ATOM 364 CD1 LEU A 25 26.790 25.929 20.125 1.00 20.33 C ATOM 365 CD2 LEU A 25 27.269 23.800 21.348 1.00 62.23 C ATOM 0 H LEU A 25 28.419 24.724 16.977 1.00 3.03 H new ATOM 0 HA LEU A 25 29.191 26.569 19.054 1.00 50.04 H new ATOM 0 HB2 LEU A 25 28.110 23.905 18.780 1.00 70.43 H new ATOM 0 HB3 LEU A 25 29.511 23.846 19.831 1.00 70.43 H new ATOM 0 HG LEU A 25 28.518 25.529 21.307 1.00 23.41 H new ATOM 0 HD11 LEU A 25 26.190 26.260 20.972 1.00 20.33 H new ATOM 0 HD12 LEU A 25 27.247 26.794 19.644 1.00 20.33 H new ATOM 0 HD13 LEU A 25 26.152 25.411 19.409 1.00 20.33 H new ATOM 0 HD21 LEU A 25 26.662 24.160 22.178 1.00 62.23 H new ATOM 0 HD22 LEU A 25 26.644 23.228 20.662 1.00 62.23 H new ATOM 0 HD23 LEU A 25 28.065 23.162 21.731 1.00 62.23 H new ATOM 377 N ARG A 26 31.423 24.763 17.548 1.00 34.14 N ATOM 378 CA ARG A 26 32.852 24.506 17.423 1.00 43.45 C ATOM 379 C ARG A 26 33.530 25.597 16.598 1.00 12.10 C ATOM 380 O ARG A 26 34.692 25.933 16.829 1.00 34.43 O ATOM 381 CB ARG A 26 33.092 23.141 16.776 1.00 20.44 C ATOM 382 CG ARG A 26 32.837 23.122 15.278 1.00 10.42 C ATOM 383 CD ARG A 26 32.887 21.708 14.722 1.00 55.12 C ATOM 384 NE ARG A 26 31.966 20.813 15.418 1.00 12.40 N ATOM 385 CZ ARG A 26 32.006 19.490 15.312 1.00 21.12 C ATOM 386 NH1 ARG A 26 32.917 18.910 14.543 1.00 43.52 N ATOM 387 NH2 ARG A 26 31.134 18.743 15.977 1.00 0.13 N ATOM 0 H ARG A 26 30.863 24.420 16.768 1.00 34.14 H new ATOM 0 HA ARG A 26 33.285 24.508 18.423 1.00 43.45 H new ATOM 0 HB2 ARG A 26 34.121 22.835 16.964 1.00 20.44 H new ATOM 0 HB3 ARG A 26 32.448 22.404 17.255 1.00 20.44 H new ATOM 0 HG2 ARG A 26 31.862 23.562 15.068 1.00 10.42 H new ATOM 0 HG3 ARG A 26 33.581 23.739 14.773 1.00 10.42 H new ATOM 0 HD2 ARG A 26 32.641 21.727 13.660 1.00 55.12 H new ATOM 0 HD3 ARG A 26 33.902 21.321 14.807 1.00 55.12 H new ATOM 0 HE ARG A 26 31.253 21.227 16.018 1.00 12.40 H new ATOM 0 HH11 ARG A 26 33.590 19.480 14.031 1.00 43.52 H new ATOM 0 HH12 ARG A 26 32.945 17.893 14.464 1.00 43.52 H new ATOM 0 HH21 ARG A 26 30.432 19.185 16.570 1.00 0.13 H new ATOM 0 HH22 ARG A 26 31.166 17.727 15.895 1.00 0.13 H new ATOM 401 N ASP A 27 32.796 26.146 15.636 1.00 63.31 N ATOM 402 CA ASP A 27 33.326 27.199 14.777 1.00 33.31 C ATOM 403 C ASP A 27 33.876 28.353 15.609 1.00 54.21 C ATOM 404 O ASP A 27 34.880 28.968 15.248 1.00 73.20 O ATOM 405 CB ASP A 27 32.238 27.709 13.830 1.00 24.31 C ATOM 406 CG ASP A 27 32.359 27.118 12.439 1.00 53.20 C ATOM 407 OD1 ASP A 27 33.492 27.049 11.920 1.00 3.22 O ATOM 408 OD2 ASP A 27 31.319 26.726 11.869 1.00 60.34 O ATOM 0 H ASP A 27 31.833 25.880 15.432 1.00 63.31 H new ATOM 0 HA ASP A 27 34.141 26.779 14.188 1.00 33.31 H new ATOM 0 HB2 ASP A 27 31.259 27.465 14.241 1.00 24.31 H new ATOM 0 HB3 ASP A 27 32.296 28.796 13.766 1.00 24.31 H new ATOM 413 N ILE A 28 33.211 28.643 16.722 1.00 33.33 N ATOM 414 CA ILE A 28 33.633 29.723 17.605 1.00 42.23 C ATOM 415 C ILE A 28 35.088 29.551 18.028 1.00 61.44 C ATOM 416 O ILE A 28 35.773 30.522 18.343 1.00 2.34 O ATOM 417 CB ILE A 28 32.750 29.800 18.864 1.00 31.40 C ATOM 418 CG1 ILE A 28 31.281 29.976 18.473 1.00 21.24 C ATOM 419 CG2 ILE A 28 33.205 30.940 19.762 1.00 43.20 C ATOM 420 CD1 ILE A 28 30.998 31.279 17.759 1.00 70.42 C ATOM 0 H ILE A 28 32.377 28.145 17.034 1.00 33.33 H new ATOM 0 HA ILE A 28 33.528 30.650 17.041 1.00 42.23 H new ATOM 0 HB ILE A 28 32.850 28.866 19.417 1.00 31.40 H new ATOM 0 HG12 ILE A 28 30.982 29.147 17.831 1.00 21.24 H new ATOM 0 HG13 ILE A 28 30.665 29.922 19.371 1.00 21.24 H new ATOM 0 HG21 ILE A 28 32.571 30.981 20.648 1.00 43.20 H new ATOM 0 HG22 ILE A 28 34.239 30.775 20.064 1.00 43.20 H new ATOM 0 HG23 ILE A 28 33.132 31.882 19.219 1.00 43.20 H new ATOM 0 HD11 ILE A 28 29.938 31.336 17.512 1.00 70.42 H new ATOM 0 HD12 ILE A 28 31.265 32.114 18.407 1.00 70.42 H new ATOM 0 HD13 ILE A 28 31.587 31.327 16.843 1.00 70.42 H new ATOM 432 N GLY A 29 35.555 28.305 18.029 1.00 14.45 N ATOM 433 CA GLY A 29 36.926 28.028 18.413 1.00 22.34 C ATOM 434 C GLY A 29 37.857 27.944 17.220 1.00 51.32 C ATOM 435 O GLY A 29 39.074 28.066 17.364 1.00 53.23 O ATOM 0 H GLY A 29 35.008 27.484 17.771 1.00 14.45 H new ATOM 0 HA2 GLY A 29 37.276 28.809 19.088 1.00 22.34 H new ATOM 0 HA3 GLY A 29 36.963 27.089 18.965 1.00 22.34 H new ATOM 439 N ILE A 30 37.285 27.735 16.039 1.00 33.51 N ATOM 440 CA ILE A 30 38.072 27.634 14.816 1.00 11.34 C ATOM 441 C ILE A 30 38.120 28.970 14.083 1.00 42.23 C ATOM 442 O ILE A 30 38.809 29.111 13.072 1.00 24.35 O ATOM 443 CB ILE A 30 37.505 26.561 13.868 1.00 22.15 C ATOM 444 CG1 ILE A 30 37.176 25.285 14.646 1.00 25.20 C ATOM 445 CG2 ILE A 30 38.494 26.266 12.750 1.00 10.53 C ATOM 446 CD1 ILE A 30 36.599 24.184 13.784 1.00 14.13 C ATOM 0 H ILE A 30 36.279 27.632 15.903 1.00 33.51 H new ATOM 0 HA ILE A 30 39.081 27.348 15.112 1.00 11.34 H new ATOM 0 HB ILE A 30 36.585 26.940 13.422 1.00 22.15 H new ATOM 0 HG12 ILE A 30 38.082 24.920 15.129 1.00 25.20 H new ATOM 0 HG13 ILE A 30 36.467 25.525 15.438 1.00 25.20 H new ATOM 0 HG21 ILE A 30 38.079 25.506 12.088 1.00 10.53 H new ATOM 0 HG22 ILE A 30 38.684 27.177 12.182 1.00 10.53 H new ATOM 0 HG23 ILE A 30 39.429 25.904 13.177 1.00 10.53 H new ATOM 0 HD11 ILE A 30 36.390 23.310 14.401 1.00 14.13 H new ATOM 0 HD12 ILE A 30 35.675 24.531 13.321 1.00 14.13 H new ATOM 0 HD13 ILE A 30 37.316 23.916 13.008 1.00 14.13 H new ATOM 458 N SER A 31 37.385 29.950 14.599 1.00 31.31 N ATOM 459 CA SER A 31 37.342 31.275 13.992 1.00 30.20 C ATOM 460 C SER A 31 37.923 32.324 14.935 1.00 20.45 C ATOM 461 O SER A 31 37.981 33.508 14.604 1.00 4.05 O ATOM 462 CB SER A 31 35.904 31.644 13.624 1.00 14.23 C ATOM 463 OG SER A 31 35.749 31.756 12.220 1.00 10.21 O ATOM 0 H SER A 31 36.811 29.851 15.436 1.00 31.31 H new ATOM 0 HA SER A 31 37.947 31.252 13.086 1.00 30.20 H new ATOM 0 HB2 SER A 31 35.221 30.887 14.009 1.00 14.23 H new ATOM 0 HB3 SER A 31 35.634 32.587 14.099 1.00 14.23 H new ATOM 0 HG SER A 31 34.821 31.991 12.011 1.00 10.21 H new ATOM 469 N ASP A 32 38.351 31.879 16.112 1.00 44.32 N ATOM 470 CA ASP A 32 38.929 32.778 17.104 1.00 2.13 C ATOM 471 C ASP A 32 40.023 33.642 16.484 1.00 62.41 C ATOM 472 O ASP A 32 40.617 33.295 15.463 1.00 44.02 O ATOM 473 CB ASP A 32 39.497 31.979 18.278 1.00 63.30 C ATOM 474 CG ASP A 32 38.592 32.012 19.494 1.00 40.54 C ATOM 475 OD1 ASP A 32 37.952 33.059 19.728 1.00 0.13 O ATOM 476 OD2 ASP A 32 38.523 30.992 20.210 1.00 51.12 O ATOM 0 H ASP A 32 38.308 30.902 16.402 1.00 44.32 H new ATOM 0 HA ASP A 32 38.138 33.433 17.469 1.00 2.13 H new ATOM 0 HB2 ASP A 32 39.649 30.945 17.970 1.00 63.30 H new ATOM 0 HB3 ASP A 32 40.475 32.378 18.546 1.00 63.30 H new ATOM 481 N PRO A 33 40.296 34.794 17.113 1.00 0.14 N ATOM 482 CA PRO A 33 41.319 35.731 16.641 1.00 42.45 C ATOM 483 C PRO A 33 42.732 35.186 16.819 1.00 31.11 C ATOM 484 O PRO A 33 43.556 35.264 15.909 1.00 42.33 O ATOM 485 CB PRO A 33 41.106 36.964 17.523 1.00 23.21 C ATOM 486 CG PRO A 33 40.475 36.436 18.765 1.00 22.10 C ATOM 487 CD PRO A 33 39.627 35.271 18.335 1.00 20.15 C ATOM 0 HA PRO A 33 41.225 35.932 15.574 1.00 42.45 H new ATOM 0 HB2 PRO A 33 42.050 37.464 17.740 1.00 23.21 H new ATOM 0 HB3 PRO A 33 40.464 37.696 17.033 1.00 23.21 H new ATOM 0 HG2 PRO A 33 41.232 36.123 19.485 1.00 22.10 H new ATOM 0 HG3 PRO A 33 39.870 37.201 19.251 1.00 22.10 H new ATOM 0 HD2 PRO A 33 39.590 34.497 19.101 1.00 20.15 H new ATOM 0 HD3 PRO A 33 38.599 35.574 18.138 1.00 20.15 H new ATOM 495 N GLN A 34 43.003 34.633 17.997 1.00 45.30 N ATOM 496 CA GLN A 34 44.317 34.075 18.294 1.00 44.14 C ATOM 497 C GLN A 34 44.720 33.044 17.245 1.00 62.24 C ATOM 498 O GLN A 34 45.907 32.806 17.016 1.00 33.15 O ATOM 499 CB GLN A 34 44.321 33.435 19.683 1.00 42.11 C ATOM 500 CG GLN A 34 44.253 34.444 20.818 1.00 43.22 C ATOM 501 CD GLN A 34 44.855 33.916 22.105 1.00 1.21 C ATOM 502 OE1 GLN A 34 46.070 33.751 22.214 1.00 44.02 O ATOM 503 NE2 GLN A 34 44.005 33.648 23.090 1.00 44.02 N ATOM 0 H GLN A 34 42.331 34.559 18.761 1.00 45.30 H new ATOM 0 HA GLN A 34 45.042 34.889 18.275 1.00 44.14 H new ATOM 0 HB2 GLN A 34 43.474 32.754 19.762 1.00 42.11 H new ATOM 0 HB3 GLN A 34 45.224 32.835 19.795 1.00 42.11 H new ATOM 0 HG2 GLN A 34 44.777 35.353 20.523 1.00 43.22 H new ATOM 0 HG3 GLN A 34 43.213 34.718 20.994 1.00 43.22 H new ATOM 0 HE21 GLN A 34 43.005 33.800 22.956 1.00 44.02 H new ATOM 0 HE22 GLN A 34 44.352 33.291 23.980 1.00 44.02 H new ATOM 512 N HIS A 35 43.725 32.434 16.609 1.00 71.31 N ATOM 513 CA HIS A 35 43.976 31.427 15.583 1.00 13.43 C ATOM 514 C HIS A 35 44.893 31.977 14.495 1.00 2.54 C ATOM 515 O HIS A 35 45.620 31.226 13.844 1.00 14.43 O ATOM 516 CB HIS A 35 42.658 30.958 14.966 1.00 11.12 C ATOM 517 CG HIS A 35 42.576 29.474 14.787 1.00 72.54 C ATOM 518 ND1 HIS A 35 41.388 28.805 14.578 1.00 52.34 N ATOM 519 CD2 HIS A 35 43.544 28.527 14.784 1.00 55.21 C ATOM 520 CE1 HIS A 35 41.628 27.512 14.456 1.00 62.01 C ATOM 521 NE2 HIS A 35 42.929 27.317 14.577 1.00 71.23 N ATOM 0 H HIS A 35 42.738 32.619 16.786 1.00 71.31 H new ATOM 0 HA HIS A 35 44.470 30.578 16.055 1.00 13.43 H new ATOM 0 HB2 HIS A 35 41.833 31.286 15.599 1.00 11.12 H new ATOM 0 HB3 HIS A 35 42.528 31.440 13.997 1.00 11.12 H new ATOM 0 HD2 HIS A 35 44.603 28.693 14.919 1.00 55.21 H new ATOM 0 HE1 HIS A 35 40.887 26.745 14.286 1.00 62.01 H new ATOM 0 HE2 HIS A 35 43.400 26.414 14.525 1.00 71.23 H new ATOM 529 N ARG A 36 44.854 33.292 14.304 1.00 71.03 N ATOM 530 CA ARG A 36 45.680 33.942 13.293 1.00 21.25 C ATOM 531 C ARG A 36 47.137 34.005 13.741 1.00 25.51 C ATOM 532 O ARG A 36 48.052 33.950 12.919 1.00 25.53 O ATOM 533 CB ARG A 36 45.161 35.353 13.010 1.00 23.22 C ATOM 534 CG ARG A 36 46.230 36.303 12.496 1.00 4.01 C ATOM 535 CD ARG A 36 45.643 37.350 11.563 1.00 60.15 C ATOM 536 NE ARG A 36 44.998 38.436 12.295 1.00 54.11 N ATOM 537 CZ ARG A 36 44.314 39.413 11.709 1.00 21.03 C ATOM 538 NH1 ARG A 36 44.187 39.439 10.390 1.00 44.13 N ATOM 539 NH2 ARG A 36 43.755 40.366 12.444 1.00 42.21 N ATOM 0 H ARG A 36 44.260 33.928 14.836 1.00 71.03 H new ATOM 0 HA ARG A 36 45.624 33.351 12.379 1.00 21.25 H new ATOM 0 HB2 ARG A 36 44.356 35.295 12.277 1.00 23.22 H new ATOM 0 HB3 ARG A 36 44.731 35.763 13.924 1.00 23.22 H new ATOM 0 HG2 ARG A 36 46.716 36.796 13.338 1.00 4.01 H new ATOM 0 HG3 ARG A 36 46.999 35.737 11.971 1.00 4.01 H new ATOM 0 HD2 ARG A 36 46.433 37.757 10.932 1.00 60.15 H new ATOM 0 HD3 ARG A 36 44.917 36.879 10.900 1.00 60.15 H new ATOM 0 HE ARG A 36 45.077 38.445 13.312 1.00 54.11 H new ATOM 0 HH11 ARG A 36 44.615 38.708 9.822 1.00 44.13 H new ATOM 0 HH12 ARG A 36 43.661 40.190 9.943 1.00 44.13 H new ATOM 0 HH21 ARG A 36 43.850 40.349 13.459 1.00 42.21 H new ATOM 0 HH22 ARG A 36 43.230 41.116 11.994 1.00 42.21 H new ATOM 553 N ARG A 37 47.345 34.120 15.049 1.00 50.53 N ATOM 554 CA ARG A 37 48.691 34.193 15.605 1.00 34.53 C ATOM 555 C ARG A 37 49.337 32.811 15.646 1.00 71.14 C ATOM 556 O ARG A 37 50.558 32.682 15.560 1.00 63.12 O ATOM 557 CB ARG A 37 48.652 34.791 17.013 1.00 71.52 C ATOM 558 CG ARG A 37 48.363 36.283 17.033 1.00 73.41 C ATOM 559 CD ARG A 37 48.609 36.879 18.410 1.00 53.21 C ATOM 560 NE ARG A 37 47.361 37.170 19.111 1.00 0.21 N ATOM 561 CZ ARG A 37 46.614 38.241 18.868 1.00 52.24 C ATOM 562 NH1 ARG A 37 46.986 39.118 17.945 1.00 21.40 N ATOM 563 NH2 ARG A 37 45.491 38.437 19.547 1.00 22.14 N ATOM 0 H ARG A 37 46.599 34.165 15.743 1.00 50.53 H new ATOM 0 HA ARG A 37 49.290 34.837 14.960 1.00 34.53 H new ATOM 0 HB2 ARG A 37 47.891 34.274 17.597 1.00 71.52 H new ATOM 0 HB3 ARG A 37 49.608 34.608 17.503 1.00 71.52 H new ATOM 0 HG2 ARG A 37 48.993 36.787 16.299 1.00 73.41 H new ATOM 0 HG3 ARG A 37 47.328 36.458 16.739 1.00 73.41 H new ATOM 0 HD2 ARG A 37 49.205 36.186 19.004 1.00 53.21 H new ATOM 0 HD3 ARG A 37 49.191 37.795 18.310 1.00 53.21 H new ATOM 0 HE ARG A 37 47.046 36.515 19.826 1.00 0.21 H new ATOM 0 HH11 ARG A 37 47.848 38.971 17.420 1.00 21.40 H new ATOM 0 HH12 ARG A 37 46.410 39.940 17.761 1.00 21.40 H new ATOM 0 HH21 ARG A 37 45.200 37.765 20.257 1.00 22.14 H new ATOM 0 HH22 ARG A 37 44.918 39.260 19.359 1.00 22.14 H new ATOM 577 N LYS A 38 48.509 31.780 15.777 1.00 22.14 N ATOM 578 CA LYS A 38 48.998 30.407 15.829 1.00 42.24 C ATOM 579 C LYS A 38 49.139 29.827 14.425 1.00 42.10 C ATOM 580 O LYS A 38 49.893 28.878 14.207 1.00 20.44 O ATOM 581 CB LYS A 38 48.051 29.537 16.659 1.00 44.43 C ATOM 582 CG LYS A 38 48.484 29.377 18.106 1.00 64.33 C ATOM 583 CD LYS A 38 47.551 30.112 19.052 1.00 14.41 C ATOM 584 CE LYS A 38 46.224 29.384 19.205 1.00 25.52 C ATOM 585 NZ LYS A 38 46.046 28.840 20.580 1.00 13.11 N ATOM 0 H LYS A 38 47.495 31.869 15.849 1.00 22.14 H new ATOM 0 HA LYS A 38 49.981 30.415 16.301 1.00 42.24 H new ATOM 0 HB2 LYS A 38 47.053 29.974 16.633 1.00 44.43 H new ATOM 0 HB3 LYS A 38 47.979 28.552 16.199 1.00 44.43 H new ATOM 0 HG2 LYS A 38 48.506 28.318 18.365 1.00 64.33 H new ATOM 0 HG3 LYS A 38 49.499 29.756 18.227 1.00 64.33 H new ATOM 0 HD2 LYS A 38 48.026 30.213 20.028 1.00 14.41 H new ATOM 0 HD3 LYS A 38 47.373 31.120 18.678 1.00 14.41 H new ATOM 0 HE2 LYS A 38 45.406 30.067 18.976 1.00 25.52 H new ATOM 0 HE3 LYS A 38 46.171 28.570 18.482 1.00 25.52 H new ATOM 0 HZ1 LYS A 38 45.130 28.351 20.644 1.00 13.11 H new ATOM 0 HZ2 LYS A 38 46.812 28.169 20.790 1.00 13.11 H new ATOM 0 HZ3 LYS A 38 46.071 29.620 21.268 1.00 13.11 H new ATOM 599 N LEU A 39 48.411 30.404 13.476 1.00 50.15 N ATOM 600 CA LEU A 39 48.456 29.945 12.091 1.00 1.25 C ATOM 601 C LEU A 39 49.602 30.610 11.335 1.00 73.34 C ATOM 602 O LEU A 39 50.108 30.067 10.352 1.00 64.40 O ATOM 603 CB LEU A 39 47.128 30.241 11.392 1.00 63.31 C ATOM 604 CG LEU A 39 46.887 29.507 10.072 1.00 2.31 C ATOM 605 CD1 LEU A 39 45.962 28.319 10.283 1.00 54.21 C ATOM 606 CD2 LEU A 39 46.311 30.457 9.032 1.00 72.21 C ATOM 0 H LEU A 39 47.782 31.190 13.639 1.00 50.15 H new ATOM 0 HA LEU A 39 48.625 28.868 12.095 1.00 1.25 H new ATOM 0 HB2 LEU A 39 46.317 29.993 12.076 1.00 63.31 H new ATOM 0 HB3 LEU A 39 47.070 31.313 11.205 1.00 63.31 H new ATOM 0 HG LEU A 39 47.843 29.135 9.705 1.00 2.31 H new ATOM 0 HD11 LEU A 39 45.802 27.809 9.333 1.00 54.21 H new ATOM 0 HD12 LEU A 39 46.414 27.628 10.994 1.00 54.21 H new ATOM 0 HD13 LEU A 39 45.006 28.667 10.673 1.00 54.21 H new ATOM 0 HD21 LEU A 39 46.146 29.918 8.099 1.00 72.21 H new ATOM 0 HD22 LEU A 39 45.364 30.859 9.392 1.00 72.21 H new ATOM 0 HD23 LEU A 39 47.010 31.275 8.860 1.00 72.21 H new ATOM 618 N LEU A 40 50.007 31.786 11.799 1.00 12.43 N ATOM 619 CA LEU A 40 51.095 32.525 11.168 1.00 70.23 C ATOM 620 C LEU A 40 52.434 31.838 11.414 1.00 63.40 C ATOM 621 O LEU A 40 53.217 31.634 10.487 1.00 43.03 O ATOM 622 CB LEU A 40 51.140 33.959 11.698 1.00 34.10 C ATOM 623 CG LEU A 40 51.883 34.973 10.829 1.00 43.35 C ATOM 624 CD1 LEU A 40 50.900 35.813 10.029 1.00 51.34 C ATOM 625 CD2 LEU A 40 52.772 35.862 11.687 1.00 34.20 C ATOM 0 H LEU A 40 49.598 32.249 12.611 1.00 12.43 H new ATOM 0 HA LEU A 40 50.910 32.547 10.094 1.00 70.23 H new ATOM 0 HB2 LEU A 40 50.116 34.307 11.833 1.00 34.10 H new ATOM 0 HB3 LEU A 40 51.605 33.946 12.684 1.00 34.10 H new ATOM 0 HG LEU A 40 52.516 34.427 10.129 1.00 43.35 H new ATOM 0 HD11 LEU A 40 51.448 36.529 9.416 1.00 51.34 H new ATOM 0 HD12 LEU A 40 50.307 35.164 9.385 1.00 51.34 H new ATOM 0 HD13 LEU A 40 50.240 36.349 10.711 1.00 51.34 H new ATOM 0 HD21 LEU A 40 53.293 36.578 11.051 1.00 34.20 H new ATOM 0 HD22 LEU A 40 52.159 36.399 12.411 1.00 34.20 H new ATOM 0 HD23 LEU A 40 53.501 35.247 12.214 1.00 34.20 H new ATOM 637 N GLN A 41 52.689 31.481 12.669 1.00 52.21 N ATOM 638 CA GLN A 41 53.933 30.815 13.036 1.00 51.20 C ATOM 639 C GLN A 41 53.995 29.412 12.442 1.00 70.10 C ATOM 640 O GLN A 41 55.077 28.870 12.217 1.00 53.02 O ATOM 641 CB GLN A 41 54.068 30.744 14.558 1.00 41.10 C ATOM 642 CG GLN A 41 54.312 32.095 15.211 1.00 64.01 C ATOM 643 CD GLN A 41 55.624 32.148 15.970 1.00 73.23 C ATOM 644 OE1 GLN A 41 55.688 31.792 17.147 1.00 71.23 O ATOM 645 NE2 GLN A 41 56.679 32.594 15.298 1.00 30.42 N ATOM 0 H GLN A 41 52.051 31.642 13.448 1.00 52.21 H new ATOM 0 HA GLN A 41 54.761 31.398 12.632 1.00 51.20 H new ATOM 0 HB2 GLN A 41 53.161 30.307 14.975 1.00 41.10 H new ATOM 0 HB3 GLN A 41 54.890 30.074 14.811 1.00 41.10 H new ATOM 0 HG2 GLN A 41 54.308 32.870 14.445 1.00 64.01 H new ATOM 0 HG3 GLN A 41 53.492 32.318 15.894 1.00 64.01 H new ATOM 0 HE21 GLN A 41 56.580 32.878 14.323 1.00 30.42 H new ATOM 0 HE22 GLN A 41 57.588 32.652 15.756 1.00 30.42 H new ATOM 654 N ALA A 42 52.827 28.829 12.191 1.00 64.21 N ATOM 655 CA ALA A 42 52.749 27.489 11.622 1.00 43.34 C ATOM 656 C ALA A 42 52.809 27.536 10.099 1.00 71.35 C ATOM 657 O ALA A 42 53.290 26.602 9.458 1.00 23.30 O ATOM 658 CB ALA A 42 51.476 26.794 12.081 1.00 63.01 C ATOM 0 H ALA A 42 51.922 29.264 12.373 1.00 64.21 H new ATOM 0 HA ALA A 42 53.608 26.919 11.976 1.00 43.34 H new ATOM 0 HB1 ALA A 42 51.431 25.794 11.649 1.00 63.01 H new ATOM 0 HB2 ALA A 42 51.474 26.719 13.168 1.00 63.01 H new ATOM 0 HB3 ALA A 42 50.610 27.370 11.755 1.00 63.01 H new ATOM 664 N ALA A 43 52.316 28.628 9.525 1.00 40.53 N ATOM 665 CA ALA A 43 52.315 28.797 8.077 1.00 73.31 C ATOM 666 C ALA A 43 53.657 29.328 7.585 1.00 72.54 C ATOM 667 O ALA A 43 54.020 29.143 6.423 1.00 73.31 O ATOM 668 CB ALA A 43 51.189 29.729 7.655 1.00 41.41 C ATOM 0 H ALA A 43 51.912 29.410 10.041 1.00 40.53 H new ATOM 0 HA ALA A 43 52.152 27.820 7.622 1.00 73.31 H new ATOM 0 HB1 ALA A 43 51.200 29.846 6.571 1.00 41.41 H new ATOM 0 HB2 ALA A 43 50.233 29.308 7.964 1.00 41.41 H new ATOM 0 HB3 ALA A 43 51.326 30.702 8.126 1.00 41.41 H new ATOM 674 N ARG A 44 54.389 29.988 8.475 1.00 2.33 N ATOM 675 CA ARG A 44 55.691 30.548 8.130 1.00 35.33 C ATOM 676 C ARG A 44 56.709 29.440 7.878 1.00 71.34 C ATOM 677 O ARG A 44 57.571 29.599 7.015 1.00 53.33 O ATOM 678 CB ARG A 44 56.187 31.466 9.248 1.00 2.32 C ATOM 679 CG ARG A 44 55.651 32.885 9.154 1.00 51.32 C ATOM 680 CD ARG A 44 56.774 33.909 9.194 1.00 44.30 C ATOM 681 NE ARG A 44 57.603 33.766 10.388 1.00 64.33 N ATOM 682 CZ ARG A 44 58.753 34.408 10.566 1.00 35.21 C ATOM 683 NH1 ARG A 44 59.206 35.234 9.633 1.00 21.51 N ATOM 684 NH2 ARG A 44 59.450 34.225 11.680 1.00 62.12 N ATOM 0 H ARG A 44 54.103 30.149 9.441 1.00 2.33 H new ATOM 0 HA ARG A 44 55.578 31.129 7.215 1.00 35.33 H new ATOM 0 HB2 ARG A 44 55.900 31.041 10.210 1.00 2.32 H new ATOM 0 HB3 ARG A 44 57.276 31.496 9.226 1.00 2.32 H new ATOM 0 HG2 ARG A 44 55.085 33.001 8.230 1.00 51.32 H new ATOM 0 HG3 ARG A 44 54.960 33.069 9.977 1.00 51.32 H new ATOM 0 HD2 ARG A 44 57.396 33.800 8.306 1.00 44.30 H new ATOM 0 HD3 ARG A 44 56.350 34.913 9.165 1.00 44.30 H new ATOM 0 HE ARG A 44 57.282 33.139 11.126 1.00 64.33 H new ATOM 0 HH11 ARG A 44 58.672 35.378 8.776 1.00 21.51 H new ATOM 0 HH12 ARG A 44 60.089 35.726 9.772 1.00 21.51 H new ATOM 0 HH21 ARG A 44 59.103 33.591 12.400 1.00 62.12 H new ATOM 0 HH22 ARG A 44 60.333 34.718 11.816 1.00 62.12 H new