USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 382 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 652 SER OG : rot 180:sc= 0 USER MOD Single : A 660 GLN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 661 SER OG : rot 180:sc= 0.00993 USER MOD Single : A 664 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.0678 X(o=-0.068,f=-0.0019) USER MOD Single : A 677 THR OG1 : rot 73:sc= 0.752 USER MOD Single : A 679 SER OG : rot -22:sc= 1.19 USER MOD Single : A 681 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.16) USER MOD Single : A 686 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 687 TYR OH : rot 180:sc= 0 USER MOD Single : A 688 THR OG1 : rot -18:sc= 0.435 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 695 ASN : amide:sc= -0.0228 X(o=-0.023,f=0) USER MOD Single : A 696 GLN : amide:sc= -1.05 X(o=-1.1,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.817 -10.258 5.899 1.00 0.00 N ATOM 191 CA ILE A 651 124.567 -9.871 5.256 1.00 0.00 C ATOM 192 C ILE A 651 123.719 -11.093 4.920 1.00 0.00 C ATOM 193 O ILE A 651 124.248 -12.173 4.658 1.00 0.00 O ATOM 194 CB ILE A 651 124.825 -9.069 3.965 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.834 -7.951 4.226 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.521 -8.500 3.427 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.174 -7.144 2.991 1.00 0.00 C ATOM 0 HA ILE A 651 124.028 -9.243 5.965 1.00 0.00 H new ATOM 0 HB ILE A 651 125.243 -9.740 3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.434 -7.282 4.989 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.749 -8.385 4.630 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.719 -7.936 2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.832 -9.315 3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.077 -7.840 4.172 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.895 -6.369 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.603 -7.801 2.234 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.269 -6.681 2.598 1.00 0.00 H new ATOM 209 N SER A 652 122.403 -10.915 4.930 1.00 0.00 N ATOM 210 CA SER A 652 121.482 -12.004 4.626 1.00 0.00 C ATOM 211 C SER A 652 120.830 -11.801 3.262 1.00 0.00 C ATOM 212 O SER A 652 121.021 -10.768 2.619 1.00 0.00 O ATOM 213 CB SER A 652 120.405 -12.105 5.707 1.00 0.00 C ATOM 214 OG SER A 652 120.788 -13.012 6.726 1.00 0.00 O ATOM 0 H SER A 652 121.950 -10.027 5.145 1.00 0.00 H new ATOM 0 HA SER A 652 122.053 -12.932 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.227 -11.121 6.140 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.466 -12.431 5.260 1.00 0.00 H new ATOM 0 HG SER A 652 120.083 -13.057 7.406 1.00 0.00 H new ATOM 220 N VAL A 653 120.062 -12.793 2.826 1.00 0.00 N ATOM 221 CA VAL A 653 119.382 -12.724 1.540 1.00 0.00 C ATOM 222 C VAL A 653 118.373 -11.581 1.512 1.00 0.00 C ATOM 223 O VAL A 653 118.114 -10.993 0.462 1.00 0.00 O ATOM 224 CB VAL A 653 118.654 -14.043 1.217 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.116 -14.025 -0.205 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.584 -15.229 1.428 1.00 0.00 C ATOM 0 H VAL A 653 119.895 -13.655 3.345 1.00 0.00 H new ATOM 0 HA VAL A 653 120.150 -12.547 0.787 1.00 0.00 H new ATOM 0 HB VAL A 653 117.808 -14.146 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.606 -14.965 -0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.414 -13.199 -0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.942 -13.898 -0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.054 -16.153 1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.450 -15.133 0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.915 -15.252 2.466 1.00 0.00 H new ATOM 236 N GLU A 654 117.803 -11.272 2.672 1.00 0.00 N ATOM 237 CA GLU A 654 116.822 -10.200 2.782 1.00 0.00 C ATOM 238 C GLU A 654 117.463 -8.845 2.499 1.00 0.00 C ATOM 239 O GLU A 654 116.861 -7.982 1.861 1.00 0.00 O ATOM 240 CB GLU A 654 116.188 -10.201 4.175 1.00 0.00 C ATOM 241 CG GLU A 654 114.681 -10.396 4.158 1.00 0.00 C ATOM 242 CD GLU A 654 114.130 -10.807 5.508 1.00 0.00 C ATOM 243 OE1 GLU A 654 114.759 -11.658 6.172 1.00 0.00 O ATOM 244 OE2 GLU A 654 113.070 -10.277 5.903 1.00 0.00 O1- ATOM 0 H GLU A 654 118.004 -11.750 3.550 1.00 0.00 H new ATOM 0 HA GLU A 654 116.044 -10.374 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.642 -10.993 4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 654 116.418 -9.258 4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.202 -9.469 3.841 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.425 -11.155 3.419 1.00 0.00 H new ATOM 251 N ALA A 655 118.691 -8.665 2.975 1.00 0.00 N ATOM 252 CA ALA A 655 119.414 -7.417 2.773 1.00 0.00 C ATOM 253 C ALA A 655 119.742 -7.207 1.299 1.00 0.00 C ATOM 254 O ALA A 655 119.649 -6.093 0.783 1.00 0.00 O ATOM 255 CB ALA A 655 120.686 -7.403 3.605 1.00 0.00 C ATOM 0 H ALA A 655 119.206 -9.369 3.504 1.00 0.00 H new ATOM 0 HA ALA A 655 118.773 -6.597 3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 655 121.216 -6.464 3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 655 120.431 -7.499 4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 655 121.324 -8.235 3.308 1.00 0.00 H new ATOM 261 N LEU A 656 120.126 -8.286 0.626 1.00 0.00 N ATOM 262 CA LEU A 656 120.467 -8.225 -0.790 1.00 0.00 C ATOM 263 C LEU A 656 119.284 -7.728 -1.614 1.00 0.00 C ATOM 264 O LEU A 656 119.386 -6.733 -2.331 1.00 0.00 O ATOM 265 CB LEU A 656 120.904 -9.603 -1.289 1.00 0.00 C ATOM 266 CG LEU A 656 121.836 -9.589 -2.501 1.00 0.00 C ATOM 267 CD1 LEU A 656 121.224 -8.782 -3.635 1.00 0.00 C ATOM 268 CD2 LEU A 656 123.198 -9.030 -2.119 1.00 0.00 C ATOM 0 H LEU A 656 120.209 -9.215 1.039 1.00 0.00 H new ATOM 0 HA LEU A 656 121.292 -7.522 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.402 -10.126 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.014 -10.180 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 656 121.971 -10.615 -2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 656 121.901 -8.783 -4.489 1.00 0.00 H new ATOM 0 HD12 LEU A 656 120.272 -9.227 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 656 121.059 -7.757 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.849 -9.027 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 656 123.083 -8.011 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 656 123.640 -9.650 -1.340 1.00 0.00 H new ATOM 280 N GLY A 657 118.160 -8.431 -1.506 1.00 0.00 N ATOM 281 CA GLY A 657 116.970 -8.052 -2.247 1.00 0.00 C ATOM 282 C GLY A 657 116.562 -6.613 -2.001 1.00 0.00 C ATOM 283 O GLY A 657 116.272 -5.874 -2.943 1.00 0.00 O ATOM 0 H GLY A 657 118.052 -9.257 -0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.148 -8.198 -3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.148 -8.711 -1.968 1.00 0.00 H new ATOM 287 N ILE A 658 116.539 -6.211 -0.735 1.00 0.00 N ATOM 288 CA ILE A 658 116.162 -4.851 -0.372 1.00 0.00 C ATOM 289 C ILE A 658 117.178 -3.842 -0.897 1.00 0.00 C ATOM 290 O ILE A 658 116.820 -2.732 -1.289 1.00 0.00 O ATOM 291 CB ILE A 658 116.035 -4.690 1.157 1.00 0.00 C ATOM 292 CG1 ILE A 658 115.098 -5.754 1.729 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.532 -3.296 1.506 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.376 -6.091 3.177 1.00 0.00 C ATOM 0 H ILE A 658 116.777 -6.808 0.057 1.00 0.00 H new ATOM 0 HA ILE A 658 115.192 -4.658 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 658 117.022 -4.822 1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 658 114.069 -5.407 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.184 -6.661 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.448 -3.200 2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 658 116.233 -2.551 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.554 -3.137 1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.673 -6.852 3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.394 -6.468 3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.262 -5.195 3.787 1.00 0.00 H new ATOM 306 N LEU A 659 118.448 -4.234 -0.903 1.00 0.00 N ATOM 307 CA LEU A 659 119.516 -3.363 -1.381 1.00 0.00 C ATOM 308 C LEU A 659 119.431 -3.179 -2.894 1.00 0.00 C ATOM 309 O LEU A 659 119.790 -2.127 -3.422 1.00 0.00 O ATOM 310 CB LEU A 659 120.882 -3.938 -0.999 1.00 0.00 C ATOM 311 CG LEU A 659 121.513 -3.329 0.254 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.667 -4.192 0.745 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.987 -1.911 -0.024 1.00 0.00 C ATOM 0 H LEU A 659 118.763 -5.150 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 659 119.396 -2.388 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.778 -5.013 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.565 -3.798 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 659 120.756 -3.291 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 659 123.103 -3.743 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 659 122.299 -5.190 0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.426 -4.262 -0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.433 -1.493 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.729 -1.925 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 659 121.139 -1.297 -0.327 1.00 0.00 H new ATOM 325 N GLN A 660 118.955 -4.210 -3.584 1.00 0.00 N ATOM 326 CA GLN A 660 118.823 -4.161 -5.036 1.00 0.00 C ATOM 327 C GLN A 660 117.826 -3.086 -5.457 1.00 0.00 C ATOM 328 O GLN A 660 118.092 -2.301 -6.367 1.00 0.00 O ATOM 329 CB GLN A 660 118.382 -5.523 -5.574 1.00 0.00 C ATOM 330 CG GLN A 660 119.540 -6.429 -5.960 1.00 0.00 C ATOM 331 CD GLN A 660 119.317 -7.130 -7.286 1.00 0.00 C ATOM 332 OE1 GLN A 660 120.221 -7.218 -8.116 1.00 0.00 O ATOM 333 NE2 GLN A 660 118.104 -7.635 -7.491 1.00 0.00 N ATOM 0 H GLN A 660 118.654 -5.089 -3.162 1.00 0.00 H new ATOM 0 HA GLN A 660 119.797 -3.910 -5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 660 117.776 -6.024 -4.819 1.00 0.00 H new ATOM 0 HB3 GLN A 660 117.744 -5.371 -6.445 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.455 -5.839 -6.015 1.00 0.00 H new ATOM 0 HG3 GLN A 660 119.688 -7.175 -5.179 1.00 0.00 H new ATOM 0 HE21 GLN A 660 117.384 -7.539 -6.775 1.00 0.00 H new ATOM 0 HE22 GLN A 660 117.894 -8.118 -8.364 1.00 0.00 H new ATOM 342 N SER A 661 116.677 -3.057 -4.790 1.00 0.00 N ATOM 343 CA SER A 661 115.640 -2.078 -5.096 1.00 0.00 C ATOM 344 C SER A 661 116.142 -0.658 -4.853 1.00 0.00 C ATOM 345 O SER A 661 115.811 0.264 -5.599 1.00 0.00 O ATOM 346 CB SER A 661 114.393 -2.341 -4.250 1.00 0.00 C ATOM 347 OG SER A 661 114.158 -3.732 -4.108 1.00 0.00 O ATOM 0 H SER A 661 116.440 -3.700 -4.034 1.00 0.00 H new ATOM 0 HA SER A 661 115.383 -2.178 -6.150 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.514 -1.887 -3.266 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.528 -1.868 -4.715 1.00 0.00 H new ATOM 0 HG SER A 661 113.357 -3.874 -3.562 1.00 0.00 H new ATOM 353 N PHE A 662 116.943 -0.490 -3.806 1.00 0.00 N ATOM 354 CA PHE A 662 117.492 0.817 -3.464 1.00 0.00 C ATOM 355 C PHE A 662 118.343 1.366 -4.603 1.00 0.00 C ATOM 356 O PHE A 662 118.249 2.542 -4.954 1.00 0.00 O ATOM 357 CB PHE A 662 118.327 0.724 -2.186 1.00 0.00 C ATOM 358 CG PHE A 662 118.573 2.052 -1.531 1.00 0.00 C ATOM 359 CD1 PHE A 662 117.643 2.594 -0.661 1.00 0.00 C ATOM 360 CD2 PHE A 662 119.739 2.757 -1.785 1.00 0.00 C ATOM 361 CE1 PHE A 662 117.868 3.815 -0.055 1.00 0.00 C ATOM 362 CE2 PHE A 662 119.970 3.980 -1.182 1.00 0.00 C ATOM 363 CZ PHE A 662 119.033 4.509 -0.316 1.00 0.00 C ATOM 0 H PHE A 662 117.227 -1.243 -3.179 1.00 0.00 H new ATOM 0 HA PHE A 662 116.659 1.500 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.821 0.067 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.285 0.261 -2.421 1.00 0.00 H new ATOM 0 HD1 PHE A 662 116.730 2.056 -0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 662 120.475 2.347 -2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 662 117.134 4.226 0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 662 120.882 4.521 -1.388 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.211 5.464 0.156 1.00 0.00 H new ATOM 373 N ILE A 663 119.175 0.504 -5.180 1.00 0.00 N ATOM 374 CA ILE A 663 120.045 0.902 -6.281 1.00 0.00 C ATOM 375 C ILE A 663 119.254 1.062 -7.576 1.00 0.00 C ATOM 376 O ILE A 663 119.609 1.871 -8.433 1.00 0.00 O ATOM 377 CB ILE A 663 121.172 -0.126 -6.504 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.879 -0.435 -5.182 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.166 0.390 -7.535 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.814 -1.622 -5.262 1.00 0.00 C ATOM 0 H ILE A 663 119.265 -0.474 -4.903 1.00 0.00 H new ATOM 0 HA ILE A 663 120.486 1.861 -6.007 1.00 0.00 H new ATOM 0 HB ILE A 663 120.732 -1.048 -6.884 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.444 0.442 -4.867 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.129 -0.624 -4.413 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.955 -0.348 -7.681 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.652 0.563 -8.481 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.603 1.324 -7.183 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.281 -1.784 -4.290 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.250 -2.511 -5.546 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.585 -1.428 -6.007 1.00 0.00 H new ATOM 392 N GLN A 664 118.184 0.286 -7.709 1.00 0.00 N ATOM 393 CA GLN A 664 117.344 0.343 -8.900 1.00 0.00 C ATOM 394 C GLN A 664 116.361 1.507 -8.827 1.00 0.00 C ATOM 395 O GLN A 664 115.946 2.047 -9.852 1.00 0.00 O ATOM 396 CB GLN A 664 116.580 -0.972 -9.073 1.00 0.00 C ATOM 397 CG GLN A 664 117.431 -2.103 -9.626 1.00 0.00 C ATOM 398 CD GLN A 664 116.603 -3.176 -10.304 1.00 0.00 C ATOM 399 OE1 GLN A 664 115.559 -3.586 -9.796 1.00 0.00 O ATOM 400 NE2 GLN A 664 117.065 -3.639 -11.461 1.00 0.00 N ATOM 0 H GLN A 664 117.878 -0.389 -7.008 1.00 0.00 H new ATOM 0 HA GLN A 664 117.994 0.498 -9.761 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.171 -1.274 -8.109 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.734 -0.806 -9.740 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.149 -1.698 -10.339 1.00 0.00 H new ATOM 0 HG3 GLN A 664 118.006 -2.551 -8.815 1.00 0.00 H new ATOM 0 HE21 GLN A 664 117.935 -3.271 -11.847 1.00 0.00 H new ATOM 0 HE22 GLN A 664 116.550 -4.362 -11.963 1.00 0.00 H new ATOM 409 N ASP A 665 115.990 1.889 -7.608 1.00 0.00 N ATOM 410 CA ASP A 665 115.054 2.988 -7.406 1.00 0.00 C ATOM 411 C ASP A 665 115.788 4.272 -7.029 1.00 0.00 C ATOM 412 O ASP A 665 115.775 5.248 -7.779 1.00 0.00 O ATOM 413 CB ASP A 665 114.039 2.627 -6.318 1.00 0.00 C ATOM 414 CG ASP A 665 112.624 3.024 -6.694 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.459 4.046 -7.391 1.00 0.00 O1- ATOM 416 OD2 ASP A 665 111.681 2.310 -6.289 1.00 0.00 O ATOM 0 H ASP A 665 116.323 1.454 -6.748 1.00 0.00 H new ATOM 0 HA ASP A 665 114.527 3.158 -8.345 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.075 1.554 -6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.317 3.121 -5.387 1.00 0.00 H new ATOM 421 N VAL A 666 116.424 4.263 -5.862 1.00 0.00 N ATOM 422 CA VAL A 666 117.161 5.428 -5.386 1.00 0.00 C ATOM 423 C VAL A 666 118.422 5.662 -6.214 1.00 0.00 C ATOM 424 O VAL A 666 118.514 6.637 -6.959 1.00 0.00 O ATOM 425 CB VAL A 666 117.553 5.278 -3.902 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.181 6.563 -3.381 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.342 4.892 -3.066 1.00 0.00 C ATOM 0 H VAL A 666 116.444 3.463 -5.229 1.00 0.00 H new ATOM 0 HA VAL A 666 116.497 6.286 -5.494 1.00 0.00 H new ATOM 0 HB VAL A 666 118.292 4.481 -3.820 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.451 6.437 -2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.075 6.792 -3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.467 7.381 -3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.638 4.791 -2.022 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.578 5.665 -3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 666 115.941 3.943 -3.423 1.00 0.00 H new ATOM 437 N GLY A 667 119.390 4.761 -6.079 1.00 0.00 N ATOM 438 CA GLY A 667 120.630 4.890 -6.820 1.00 0.00 C ATOM 439 C GLY A 667 121.811 4.285 -6.086 1.00 0.00 C ATOM 440 O GLY A 667 121.635 3.550 -5.115 1.00 0.00 O ATOM 0 H GLY A 667 119.337 3.945 -5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.522 4.405 -7.790 1.00 0.00 H new ATOM 0 HA3 GLY A 667 120.827 5.945 -7.011 1.00 0.00 H new ATOM 444 N LEU A 668 123.018 4.594 -6.552 1.00 0.00 N ATOM 445 CA LEU A 668 124.231 4.074 -5.933 1.00 0.00 C ATOM 446 C LEU A 668 124.974 5.171 -5.174 1.00 0.00 C ATOM 447 O LEU A 668 126.190 5.102 -4.997 1.00 0.00 O ATOM 448 CB LEU A 668 125.151 3.461 -6.993 1.00 0.00 C ATOM 449 CG LEU A 668 124.434 2.782 -8.163 1.00 0.00 C ATOM 450 CD1 LEU A 668 124.324 3.732 -9.344 1.00 0.00 C ATOM 451 CD2 LEU A 668 125.158 1.507 -8.566 1.00 0.00 C ATOM 0 H LEU A 668 123.181 5.201 -7.355 1.00 0.00 H new ATOM 0 HA LEU A 668 123.939 3.301 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.796 4.245 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 668 125.798 2.729 -6.510 1.00 0.00 H new ATOM 0 HG LEU A 668 123.427 2.516 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 668 123.812 3.232 -10.166 1.00 0.00 H new ATOM 0 HD12 LEU A 668 123.759 4.616 -9.048 1.00 0.00 H new ATOM 0 HD13 LEU A 668 125.322 4.030 -9.666 1.00 0.00 H new ATOM 0 HD21 LEU A 668 124.634 1.039 -9.399 1.00 0.00 H new ATOM 0 HD22 LEU A 668 126.177 1.747 -8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 668 125.183 0.820 -7.720 1.00 0.00 H new ATOM 463 N TYR A 669 124.236 6.184 -4.729 1.00 0.00 N ATOM 464 CA TYR A 669 124.827 7.293 -3.989 1.00 0.00 C ATOM 465 C TYR A 669 123.956 7.676 -2.795 1.00 0.00 C ATOM 466 O TYR A 669 123.279 8.705 -2.815 1.00 0.00 O ATOM 467 CB TYR A 669 125.016 8.502 -4.907 1.00 0.00 C ATOM 468 CG TYR A 669 125.711 8.173 -6.211 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.892 7.441 -6.227 1.00 0.00 C ATOM 470 CD2 TYR A 669 125.185 8.597 -7.425 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.528 7.140 -7.416 1.00 0.00 C ATOM 472 CE2 TYR A 669 125.816 8.300 -8.617 1.00 0.00 C ATOM 473 CZ TYR A 669 126.987 7.571 -8.608 1.00 0.00 C ATOM 474 OH TYR A 669 127.619 7.275 -9.794 1.00 0.00 O ATOM 0 H TYR A 669 123.228 6.259 -4.868 1.00 0.00 H new ATOM 0 HA TYR A 669 125.800 6.972 -3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 669 124.041 8.937 -5.125 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.593 9.261 -4.379 1.00 0.00 H new ATOM 0 HD1 TYR A 669 127.320 7.102 -5.295 1.00 0.00 H new ATOM 0 HD2 TYR A 669 124.268 9.168 -7.437 1.00 0.00 H new ATOM 0 HE1 TYR A 669 128.445 6.570 -7.411 1.00 0.00 H new ATOM 0 HE2 TYR A 669 125.394 8.637 -9.552 1.00 0.00 H new ATOM 0 HH TYR A 669 127.107 7.651 -10.540 1.00 0.00 H new ATOM 484 N PRO A 670 123.961 6.850 -1.735 1.00 0.00 N ATOM 485 CA PRO A 670 123.168 7.109 -0.530 1.00 0.00 C ATOM 486 C PRO A 670 123.737 8.250 0.306 1.00 0.00 C ATOM 487 O PRO A 670 124.897 8.631 0.148 1.00 0.00 O ATOM 488 CB PRO A 670 123.254 5.789 0.237 1.00 0.00 C ATOM 489 CG PRO A 670 124.545 5.185 -0.194 1.00 0.00 C ATOM 490 CD PRO A 670 124.740 5.602 -1.628 1.00 0.00 C ATOM 0 HA PRO A 670 122.150 7.415 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.234 5.955 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.413 5.137 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.367 5.536 0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.517 4.099 -0.104 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.793 5.765 -1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.377 4.842 -2.320 1.00 0.00 H new ATOM 498 N ASP A 671 122.913 8.791 1.199 1.00 0.00 N ATOM 499 CA ASP A 671 123.334 9.888 2.061 1.00 0.00 C ATOM 500 C ASP A 671 123.489 9.419 3.505 1.00 0.00 C ATOM 501 O ASP A 671 123.232 8.256 3.820 1.00 0.00 O ATOM 502 CB ASP A 671 122.325 11.036 1.992 1.00 0.00 C ATOM 503 CG ASP A 671 122.488 11.876 0.742 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.573 12.469 0.562 1.00 0.00 O ATOM 505 OD2 ASP A 671 121.533 11.941 -0.061 1.00 0.00 O1- ATOM 0 H ASP A 671 121.950 8.487 1.344 1.00 0.00 H new ATOM 0 HA ASP A 671 124.302 10.242 1.707 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.314 10.630 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 671 122.441 11.671 2.870 1.00 0.00 H new ATOM 510 N GLU A 672 123.908 10.329 4.377 1.00 0.00 N ATOM 511 CA GLU A 672 124.097 10.009 5.786 1.00 0.00 C ATOM 512 C GLU A 672 122.788 9.546 6.417 1.00 0.00 C ATOM 513 O GLU A 672 122.782 8.665 7.279 1.00 0.00 O ATOM 514 CB GLU A 672 124.639 11.225 6.539 1.00 0.00 C ATOM 515 CG GLU A 672 125.973 11.723 6.010 1.00 0.00 C ATOM 516 CD GLU A 672 127.118 10.786 6.343 1.00 0.00 C ATOM 517 OE1 GLU A 672 127.310 10.485 7.541 1.00 0.00 O ATOM 518 OE2 GLU A 672 127.821 10.353 5.408 1.00 0.00 O1- ATOM 0 H GLU A 672 124.123 11.295 4.132 1.00 0.00 H new ATOM 0 HA GLU A 672 124.821 9.197 5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.910 12.033 6.480 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.748 10.970 7.593 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.909 11.843 4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.181 12.708 6.428 1.00 0.00 H new ATOM 525 N GLU A 673 121.684 10.145 5.986 1.00 0.00 N ATOM 526 CA GLU A 673 120.369 9.794 6.510 1.00 0.00 C ATOM 527 C GLU A 673 119.863 8.495 5.893 1.00 0.00 C ATOM 528 O GLU A 673 119.131 7.737 6.528 1.00 0.00 O ATOM 529 CB GLU A 673 119.372 10.922 6.239 1.00 0.00 C ATOM 530 CG GLU A 673 119.136 11.182 4.760 1.00 0.00 C ATOM 531 CD GLU A 673 118.491 12.529 4.499 1.00 0.00 C ATOM 532 OE1 GLU A 673 118.919 13.523 5.123 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 117.558 12.589 3.672 1.00 0.00 O ATOM 0 H GLU A 673 121.673 10.876 5.275 1.00 0.00 H new ATOM 0 HA GLU A 673 120.463 9.650 7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 673 118.421 10.677 6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 673 119.735 11.837 6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 673 120.087 11.130 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 673 118.501 10.395 4.354 1.00 0.00 H new ATOM 540 N ALA A 674 120.258 8.245 4.648 1.00 0.00 N ATOM 541 CA ALA A 674 119.844 7.038 3.944 1.00 0.00 C ATOM 542 C ALA A 674 120.405 5.790 4.617 1.00 0.00 C ATOM 543 O ALA A 674 119.724 4.770 4.719 1.00 0.00 O ATOM 544 CB ALA A 674 120.285 7.099 2.489 1.00 0.00 C ATOM 0 H ALA A 674 120.864 8.862 4.107 1.00 0.00 H new ATOM 0 HA ALA A 674 118.756 6.980 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.969 6.191 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.831 7.965 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.371 7.184 2.441 1.00 0.00 H new ATOM 550 N ILE A 675 121.649 5.878 5.073 1.00 0.00 N ATOM 551 CA ILE A 675 122.300 4.755 5.737 1.00 0.00 C ATOM 552 C ILE A 675 121.747 4.554 7.143 1.00 0.00 C ATOM 553 O ILE A 675 121.570 3.422 7.595 1.00 0.00 O ATOM 554 CB ILE A 675 123.827 4.960 5.821 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.390 5.329 4.447 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.502 3.706 6.356 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.758 5.972 4.508 1.00 0.00 C ATOM 0 H ILE A 675 122.227 6.715 4.995 1.00 0.00 H new ATOM 0 HA ILE A 675 122.093 3.869 5.138 1.00 0.00 H new ATOM 0 HB ILE A 675 124.031 5.780 6.509 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.447 4.430 3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.699 6.010 3.951 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.579 3.867 6.409 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.119 3.483 7.352 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.293 2.868 5.691 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.095 6.207 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.703 6.889 5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.463 5.284 4.975 1.00 0.00 H new ATOM 569 N GLN A 676 121.474 5.657 7.829 1.00 0.00 N ATOM 570 CA GLN A 676 120.940 5.602 9.186 1.00 0.00 C ATOM 571 C GLN A 676 119.604 4.865 9.215 1.00 0.00 C ATOM 572 O GLN A 676 119.324 4.103 10.140 1.00 0.00 O ATOM 573 CB GLN A 676 120.767 7.015 9.746 1.00 0.00 C ATOM 574 CG GLN A 676 121.072 7.121 11.232 1.00 0.00 C ATOM 575 CD GLN A 676 122.024 8.257 11.554 1.00 0.00 C ATOM 576 OE1 GLN A 676 121.707 9.143 12.347 1.00 0.00 O ATOM 577 NE2 GLN A 676 123.201 8.234 10.937 1.00 0.00 N ATOM 0 H GLN A 676 121.613 6.601 7.469 1.00 0.00 H new ATOM 0 HA GLN A 676 121.650 5.056 9.807 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.420 7.696 9.200 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.743 7.344 9.569 1.00 0.00 H new ATOM 0 HG2 GLN A 676 120.141 7.266 11.780 1.00 0.00 H new ATOM 0 HG3 GLN A 676 121.503 6.182 11.578 1.00 0.00 H new ATOM 0 HE21 GLN A 676 123.421 7.479 10.287 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.884 8.971 11.114 1.00 0.00 H new ATOM 586 N THR A 677 118.785 5.096 8.194 1.00 0.00 N ATOM 587 CA THR A 677 117.480 4.453 8.101 1.00 0.00 C ATOM 588 C THR A 677 117.603 3.031 7.566 1.00 0.00 C ATOM 589 O THR A 677 116.810 2.157 7.913 1.00 0.00 O ATOM 590 CB THR A 677 116.526 5.250 7.192 1.00 0.00 C ATOM 591 OG1 THR A 677 116.616 6.649 7.490 1.00 0.00 O ATOM 592 CG2 THR A 677 115.091 4.780 7.371 1.00 0.00 C ATOM 0 H THR A 677 119.002 5.724 7.420 1.00 0.00 H new ATOM 0 HA THR A 677 117.070 4.423 9.110 1.00 0.00 H new ATOM 0 HB THR A 677 116.822 5.081 6.157 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.463 7.003 7.147 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.435 5.357 6.719 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.020 3.723 7.114 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.788 4.922 8.408 1.00 0.00 H new ATOM 600 N LEU A 678 118.603 2.807 6.720 1.00 0.00 N ATOM 601 CA LEU A 678 118.829 1.490 6.136 1.00 0.00 C ATOM 602 C LEU A 678 119.481 0.551 7.147 1.00 0.00 C ATOM 603 O LEU A 678 119.250 -0.658 7.124 1.00 0.00 O ATOM 604 CB LEU A 678 119.708 1.606 4.889 1.00 0.00 C ATOM 605 CG LEU A 678 118.947 1.813 3.578 1.00 0.00 C ATOM 606 CD1 LEU A 678 119.733 2.714 2.638 1.00 0.00 C ATOM 607 CD2 LEU A 678 118.656 0.473 2.916 1.00 0.00 C ATOM 0 H LEU A 678 119.269 3.520 6.424 1.00 0.00 H new ATOM 0 HA LEU A 678 117.862 1.075 5.853 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.399 2.438 5.026 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.311 0.702 4.803 1.00 0.00 H new ATOM 0 HG LEU A 678 117.999 2.300 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 678 119.175 2.849 1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 678 119.891 3.683 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.697 2.257 2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 678 118.114 0.637 1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 678 119.594 -0.040 2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 678 118.051 -0.139 3.585 1.00 0.00 H new ATOM 619 N SER A 679 120.297 1.116 8.032 1.00 0.00 N ATOM 620 CA SER A 679 120.981 0.327 9.050 1.00 0.00 C ATOM 621 C SER A 679 119.993 -0.213 10.079 1.00 0.00 C ATOM 622 O SER A 679 119.985 -1.406 10.379 1.00 0.00 O ATOM 623 CB SER A 679 122.048 1.174 9.746 1.00 0.00 C ATOM 624 OG SER A 679 123.176 0.388 10.097 1.00 0.00 O ATOM 0 H SER A 679 120.500 2.115 8.064 1.00 0.00 H new ATOM 0 HA SER A 679 121.460 -0.519 8.557 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.358 1.987 9.089 1.00 0.00 H new ATOM 0 HB3 SER A 679 121.627 1.631 10.641 1.00 0.00 H new ATOM 0 HG SER A 679 122.913 -0.554 10.154 1.00 0.00 H new ATOM 630 N ALA A 680 119.162 0.676 10.616 1.00 0.00 N ATOM 631 CA ALA A 680 118.170 0.287 11.613 1.00 0.00 C ATOM 632 C ALA A 680 117.144 -0.674 11.021 1.00 0.00 C ATOM 633 O ALA A 680 116.723 -1.627 11.677 1.00 0.00 O ATOM 634 CB ALA A 680 117.479 1.519 12.175 1.00 0.00 C ATOM 0 H ALA A 680 119.156 1.668 10.378 1.00 0.00 H new ATOM 0 HA ALA A 680 118.686 -0.229 12.423 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.741 1.215 12.918 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.218 2.169 12.643 1.00 0.00 H new ATOM 0 HB3 ALA A 680 116.981 2.057 11.368 1.00 0.00 H new ATOM 640 N GLN A 681 116.745 -0.417 9.780 1.00 0.00 N ATOM 641 CA GLN A 681 115.766 -1.260 9.102 1.00 0.00 C ATOM 642 C GLN A 681 116.358 -2.629 8.779 1.00 0.00 C ATOM 643 O GLN A 681 115.815 -3.660 9.178 1.00 0.00 O ATOM 644 CB GLN A 681 115.282 -0.585 7.819 1.00 0.00 C ATOM 645 CG GLN A 681 114.200 -1.366 7.091 1.00 0.00 C ATOM 646 CD GLN A 681 113.012 -0.503 6.711 1.00 0.00 C ATOM 647 OE1 GLN A 681 112.471 0.229 7.541 1.00 0.00 O ATOM 648 NE2 GLN A 681 112.599 -0.586 5.452 1.00 0.00 N ATOM 0 H GLN A 681 117.084 0.368 9.223 1.00 0.00 H new ATOM 0 HA GLN A 681 114.918 -1.400 9.772 1.00 0.00 H new ATOM 0 HB2 GLN A 681 114.901 0.407 8.062 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.131 -0.446 7.149 1.00 0.00 H new ATOM 0 HG2 GLN A 681 114.623 -1.812 6.191 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.861 -2.186 7.724 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.077 -1.206 4.798 1.00 0.00 H new ATOM 0 HE22 GLN A 681 111.804 -0.030 5.138 1.00 0.00 H new ATOM 657 N LEU A 682 117.474 -2.632 8.058 1.00 0.00 N ATOM 658 CA LEU A 682 118.139 -3.874 7.683 1.00 0.00 C ATOM 659 C LEU A 682 118.774 -4.547 8.898 1.00 0.00 C ATOM 660 O LEU A 682 119.045 -5.748 8.879 1.00 0.00 O ATOM 661 CB LEU A 682 119.208 -3.604 6.622 1.00 0.00 C ATOM 662 CG LEU A 682 118.670 -3.204 5.246 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.809 -2.786 4.329 1.00 0.00 C ATOM 664 CD2 LEU A 682 117.881 -4.351 4.631 1.00 0.00 C ATOM 0 H LEU A 682 117.937 -1.788 7.722 1.00 0.00 H new ATOM 0 HA LEU A 682 117.386 -4.546 7.272 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.864 -2.812 6.983 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.820 -4.499 6.510 1.00 0.00 H new ATOM 0 HG LEU A 682 118.001 -2.353 5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.408 -2.505 3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.333 -1.935 4.765 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.503 -3.618 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.505 -4.051 3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.529 -5.220 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.043 -4.605 5.280 1.00 0.00 H new ATOM 676 N ASP A 683 119.009 -3.768 9.951 1.00 0.00 N ATOM 677 CA ASP A 683 119.612 -4.294 11.171 1.00 0.00 C ATOM 678 C ASP A 683 121.049 -4.740 10.918 1.00 0.00 C ATOM 679 O ASP A 683 121.537 -5.681 11.543 1.00 0.00 O ATOM 680 CB ASP A 683 118.790 -5.465 11.716 1.00 0.00 C ATOM 681 CG ASP A 683 118.744 -5.484 13.231 1.00 0.00 C ATOM 682 OD1 ASP A 683 119.620 -4.854 13.859 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 117.833 -6.131 13.789 1.00 0.00 O ATOM 0 H ASP A 683 118.791 -2.772 9.983 1.00 0.00 H new ATOM 0 HA ASP A 683 119.622 -3.495 11.912 1.00 0.00 H new ATOM 0 HB2 ASP A 683 117.774 -5.405 11.325 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.215 -6.402 11.356 1.00 0.00 H new ATOM 688 N LEU A 684 121.719 -4.055 9.997 1.00 0.00 N ATOM 689 CA LEU A 684 123.101 -4.376 9.658 1.00 0.00 C ATOM 690 C LEU A 684 124.029 -3.217 10.012 1.00 0.00 C ATOM 691 O LEU A 684 123.625 -2.055 9.976 1.00 0.00 O ATOM 692 CB LEU A 684 123.218 -4.704 8.169 1.00 0.00 C ATOM 693 CG LEU A 684 122.991 -6.175 7.810 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.989 -6.362 6.301 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.054 -7.050 8.457 1.00 0.00 C ATOM 0 H LEU A 684 121.327 -3.273 9.472 1.00 0.00 H new ATOM 0 HA LEU A 684 123.401 -5.248 10.239 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.498 -4.097 7.621 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.210 -4.411 7.825 1.00 0.00 H new ATOM 0 HG LEU A 684 122.017 -6.478 8.193 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.826 -7.414 6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.191 -5.764 5.861 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.948 -6.043 5.894 1.00 0.00 H new ATOM 0 HD21 LEU A 684 123.878 -8.092 8.192 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.039 -6.747 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.007 -6.938 9.540 1.00 0.00 H new ATOM 707 N PRO A 685 125.293 -3.519 10.362 1.00 0.00 N ATOM 708 CA PRO A 685 126.278 -2.494 10.723 1.00 0.00 C ATOM 709 C PRO A 685 126.348 -1.366 9.697 1.00 0.00 C ATOM 710 O PRO A 685 125.973 -1.544 8.538 1.00 0.00 O ATOM 711 CB PRO A 685 127.595 -3.268 10.759 1.00 0.00 C ATOM 712 CG PRO A 685 127.201 -4.668 11.080 1.00 0.00 C ATOM 713 CD PRO A 685 125.859 -4.879 10.431 1.00 0.00 C ATOM 0 HA PRO A 685 126.030 -2.003 11.664 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.114 -3.212 9.802 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.271 -2.864 11.512 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.935 -5.377 10.698 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.142 -4.820 12.158 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.957 -5.324 9.441 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.229 -5.547 11.019 1.00 0.00 H new ATOM 721 N LYS A 686 126.831 -0.207 10.132 1.00 0.00 N ATOM 722 CA LYS A 686 126.950 0.949 9.253 1.00 0.00 C ATOM 723 C LYS A 686 128.090 0.762 8.258 1.00 0.00 C ATOM 724 O LYS A 686 127.947 1.061 7.072 1.00 0.00 O ATOM 725 CB LYS A 686 127.177 2.220 10.074 1.00 0.00 C ATOM 726 CG LYS A 686 125.892 2.956 10.424 1.00 0.00 C ATOM 727 CD LYS A 686 125.584 2.872 11.912 1.00 0.00 C ATOM 728 CE LYS A 686 125.825 4.202 12.609 1.00 0.00 C ATOM 729 NZ LYS A 686 126.404 4.021 13.968 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.146 -0.044 11.088 1.00 0.00 H new ATOM 0 HA LYS A 686 126.018 1.047 8.696 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.699 1.960 10.995 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.830 2.891 9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.979 4.002 10.129 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.064 2.532 9.856 1.00 0.00 H new ATOM 0 HD2 LYS A 686 124.546 2.569 12.053 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.205 2.103 12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 686 126.499 4.811 12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 686 124.884 4.747 12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 126.553 4.951 14.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 125.750 3.462 14.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 127.314 3.523 13.894 1.00 0.00 H new ATOM 743 N TYR A 687 129.223 0.264 8.745 1.00 0.00 N ATOM 744 CA TYR A 687 130.385 0.039 7.894 1.00 0.00 C ATOM 745 C TYR A 687 130.056 -0.948 6.778 1.00 0.00 C ATOM 746 O TYR A 687 130.547 -0.819 5.656 1.00 0.00 O ATOM 747 CB TYR A 687 131.564 -0.476 8.725 1.00 0.00 C ATOM 748 CG TYR A 687 131.383 -1.887 9.242 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.530 -2.981 8.397 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.067 -2.126 10.574 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.368 -4.271 8.865 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.904 -3.413 11.048 1.00 0.00 C ATOM 753 CZ TYR A 687 131.054 -4.482 10.190 1.00 0.00 C ATOM 754 OH TYR A 687 130.892 -5.766 10.659 1.00 0.00 O ATOM 0 H TYR A 687 129.360 0.009 9.723 1.00 0.00 H new ATOM 0 HA TYR A 687 130.664 0.990 7.441 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.468 -0.436 8.118 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.718 0.193 9.571 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.775 -2.820 7.358 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.947 -1.292 11.249 1.00 0.00 H new ATOM 0 HE1 TYR A 687 131.487 -5.110 8.195 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.660 -3.581 12.087 1.00 0.00 H new ATOM 0 HH TYR A 687 130.674 -5.740 11.614 1.00 0.00 H new ATOM 764 N THR A 688 129.220 -1.932 7.093 1.00 0.00 N ATOM 765 CA THR A 688 128.823 -2.939 6.116 1.00 0.00 C ATOM 766 C THR A 688 128.110 -2.301 4.929 1.00 0.00 C ATOM 767 O THR A 688 128.267 -2.738 3.790 1.00 0.00 O ATOM 768 CB THR A 688 127.898 -3.999 6.745 1.00 0.00 C ATOM 769 OG1 THR A 688 128.452 -4.461 7.983 1.00 0.00 O ATOM 770 CG2 THR A 688 127.705 -5.176 5.802 1.00 0.00 C ATOM 0 H THR A 688 128.805 -2.053 8.017 1.00 0.00 H new ATOM 0 HA THR A 688 129.737 -3.423 5.772 1.00 0.00 H new ATOM 0 HB THR A 688 126.928 -3.538 6.930 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.404 -4.230 8.022 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.049 -5.911 6.267 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.257 -4.827 4.872 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.671 -5.635 5.590 1.00 0.00 H new ATOM 778 N ILE A 689 127.330 -1.261 5.205 1.00 0.00 N ATOM 779 CA ILE A 689 126.594 -0.559 4.159 1.00 0.00 C ATOM 780 C ILE A 689 127.532 0.293 3.311 1.00 0.00 C ATOM 781 O ILE A 689 127.354 0.410 2.099 1.00 0.00 O ATOM 782 CB ILE A 689 125.496 0.343 4.753 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.647 -0.441 5.755 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.624 0.917 3.645 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.617 0.408 6.470 1.00 0.00 C ATOM 0 H ILE A 689 127.191 -0.886 6.143 1.00 0.00 H new ATOM 0 HA ILE A 689 126.128 -1.319 3.533 1.00 0.00 H new ATOM 0 HB ILE A 689 125.972 1.170 5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 689 124.139 -1.251 5.232 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.303 -0.901 6.494 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.853 1.552 4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.240 1.507 2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 689 124.154 0.103 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.052 -0.214 7.165 1.00 0.00 H new ATOM 0 HD12 ILE A 689 124.120 1.203 7.021 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.937 0.847 5.740 1.00 0.00 H new ATOM 797 N ILE A 690 128.532 0.884 3.956 1.00 0.00 N ATOM 798 CA ILE A 690 129.500 1.724 3.261 1.00 0.00 C ATOM 799 C ILE A 690 130.386 0.890 2.344 1.00 0.00 C ATOM 800 O ILE A 690 130.661 1.276 1.208 1.00 0.00 O ATOM 801 CB ILE A 690 130.389 2.499 4.255 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.528 3.244 5.276 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.294 3.471 3.510 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.307 3.745 6.472 1.00 0.00 C ATOM 0 H ILE A 690 128.693 0.797 4.959 1.00 0.00 H new ATOM 0 HA ILE A 690 128.932 2.438 2.664 1.00 0.00 H new ATOM 0 HB ILE A 690 131.014 1.784 4.790 1.00 0.00 H new ATOM 0 HG12 ILE A 690 129.047 4.090 4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.734 2.582 5.621 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.915 4.011 4.225 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.931 2.918 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.684 4.181 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.633 4.263 7.154 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.766 2.901 6.987 1.00 0.00 H new ATOM 0 HD13 ILE A 690 131.084 4.432 6.138 1.00 0.00 H new ATOM 816 N LYS A 691 130.830 -0.260 2.843 1.00 0.00 N ATOM 817 CA LYS A 691 131.682 -1.153 2.068 1.00 0.00 C ATOM 818 C LYS A 691 130.933 -1.703 0.861 1.00 0.00 C ATOM 819 O LYS A 691 131.506 -1.884 -0.213 1.00 0.00 O ATOM 820 CB LYS A 691 132.183 -2.303 2.943 1.00 0.00 C ATOM 821 CG LYS A 691 133.492 -2.909 2.464 1.00 0.00 C ATOM 822 CD LYS A 691 134.319 -3.437 3.626 1.00 0.00 C ATOM 823 CE LYS A 691 135.809 -3.351 3.333 1.00 0.00 C ATOM 824 NZ LYS A 691 136.250 -4.405 2.380 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.613 -0.595 3.782 1.00 0.00 H new ATOM 0 HA LYS A 691 132.539 -0.581 1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 691 132.312 -1.942 3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.422 -3.083 2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.285 -3.720 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 691 134.065 -2.158 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.090 -2.866 4.526 1.00 0.00 H new ATOM 0 HD3 LYS A 691 134.046 -4.473 3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 691 136.042 -2.369 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 691 136.368 -3.447 4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 137.271 -4.311 2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 136.052 -5.343 2.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 135.736 -4.299 1.482 1.00 0.00 H new ATOM 838 N PHE A 692 129.642 -1.966 1.045 1.00 0.00 N ATOM 839 CA PHE A 692 128.807 -2.494 -0.028 1.00 0.00 C ATOM 840 C PHE A 692 128.589 -1.443 -1.112 1.00 0.00 C ATOM 841 O PHE A 692 128.934 -1.652 -2.275 1.00 0.00 O ATOM 842 CB PHE A 692 127.460 -2.959 0.529 1.00 0.00 C ATOM 843 CG PHE A 692 126.575 -3.605 -0.497 1.00 0.00 C ATOM 844 CD1 PHE A 692 125.721 -2.840 -1.277 1.00 0.00 C ATOM 845 CD2 PHE A 692 126.593 -4.980 -0.681 1.00 0.00 C ATOM 846 CE1 PHE A 692 124.904 -3.434 -2.220 1.00 0.00 C ATOM 847 CE2 PHE A 692 125.778 -5.577 -1.623 1.00 0.00 C ATOM 848 CZ PHE A 692 124.933 -4.804 -2.394 1.00 0.00 C ATOM 0 H PHE A 692 129.152 -1.822 1.928 1.00 0.00 H new ATOM 0 HA PHE A 692 129.321 -3.346 -0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.636 -3.665 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.939 -2.103 0.959 1.00 0.00 H new ATOM 0 HD1 PHE A 692 125.694 -1.768 -1.146 1.00 0.00 H new ATOM 0 HD2 PHE A 692 127.252 -5.590 -0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 692 124.243 -2.827 -2.821 1.00 0.00 H new ATOM 0 HE2 PHE A 692 125.802 -6.648 -1.756 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.296 -5.269 -3.132 1.00 0.00 H new ATOM 858 N PHE A 693 128.015 -0.308 -0.719 1.00 0.00 N ATOM 859 CA PHE A 693 127.752 0.778 -1.655 1.00 0.00 C ATOM 860 C PHE A 693 129.035 1.212 -2.359 1.00 0.00 C ATOM 861 O PHE A 693 129.007 1.652 -3.508 1.00 0.00 O ATOM 862 CB PHE A 693 127.128 1.968 -0.925 1.00 0.00 C ATOM 863 CG PHE A 693 125.640 1.853 -0.758 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.804 1.844 -1.863 1.00 0.00 C ATOM 865 CD2 PHE A 693 125.076 1.755 0.504 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.435 1.737 -1.714 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.707 1.649 0.660 1.00 0.00 C ATOM 868 CZ PHE A 693 122.886 1.640 -0.450 1.00 0.00 C ATOM 0 H PHE A 693 127.724 -0.118 0.240 1.00 0.00 H new ATOM 0 HA PHE A 693 127.052 0.415 -2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.590 2.065 0.058 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.355 2.881 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.228 1.922 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.714 1.762 1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.795 1.729 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 693 123.280 1.573 1.649 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.816 1.557 -0.330 1.00 0.00 H new ATOM 878 N GLN A 694 130.160 1.078 -1.662 1.00 0.00 N ATOM 879 CA GLN A 694 131.454 1.450 -2.222 1.00 0.00 C ATOM 880 C GLN A 694 131.870 0.466 -3.310 1.00 0.00 C ATOM 881 O GLN A 694 132.530 0.839 -4.280 1.00 0.00 O ATOM 882 CB GLN A 694 132.516 1.494 -1.123 1.00 0.00 C ATOM 883 CG GLN A 694 132.650 2.855 -0.459 1.00 0.00 C ATOM 884 CD GLN A 694 134.028 3.086 0.126 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.736 4.013 -0.268 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.418 2.240 1.073 1.00 0.00 N ATOM 0 H GLN A 694 130.201 0.715 -0.710 1.00 0.00 H new ATOM 0 HA GLN A 694 131.363 2.442 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.272 0.751 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 694 133.479 1.210 -1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 694 132.435 3.634 -1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 694 131.904 2.944 0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 694 133.799 1.486 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.337 2.345 1.504 1.00 0.00 H new ATOM 895 N ASN A 695 131.477 -0.793 -3.142 1.00 0.00 N ATOM 896 CA ASN A 695 131.805 -1.834 -4.108 1.00 0.00 C ATOM 897 C ASN A 695 130.765 -1.898 -5.227 1.00 0.00 C ATOM 898 O ASN A 695 130.898 -2.687 -6.164 1.00 0.00 O ATOM 899 CB ASN A 695 131.904 -3.193 -3.410 1.00 0.00 C ATOM 900 CG ASN A 695 133.317 -3.517 -2.971 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.863 -4.563 -3.318 1.00 0.00 O ATOM 902 ND2 ASN A 695 133.919 -2.616 -2.202 1.00 0.00 N ATOM 0 H ASN A 695 130.930 -1.117 -2.344 1.00 0.00 H new ATOM 0 HA ASN A 695 132.769 -1.587 -4.552 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.246 -3.200 -2.541 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.549 -3.972 -4.085 1.00 0.00 H new ATOM 0 HD21 ASN A 695 134.872 -2.779 -1.876 1.00 0.00 H new ATOM 0 HD22 ASN A 695 133.429 -1.761 -1.938 1.00 0.00 H new ATOM 909 N GLN A 696 129.728 -1.070 -5.127 1.00 0.00 N ATOM 910 CA GLN A 696 128.675 -1.042 -6.135 1.00 0.00 C ATOM 911 C GLN A 696 129.032 -0.095 -7.280 1.00 0.00 C ATOM 912 O GLN A 696 128.489 -0.205 -8.379 1.00 0.00 O ATOM 913 CB GLN A 696 127.348 -0.617 -5.504 1.00 0.00 C ATOM 914 CG GLN A 696 126.703 -1.700 -4.654 1.00 0.00 C ATOM 915 CD GLN A 696 126.389 -2.953 -5.448 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.963 -2.881 -6.600 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.596 -4.111 -4.833 1.00 0.00 N ATOM 0 H GLN A 696 129.596 -0.411 -4.359 1.00 0.00 H new ATOM 0 HA GLN A 696 128.574 -2.048 -6.541 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.515 0.266 -4.887 1.00 0.00 H new ATOM 0 HB3 GLN A 696 126.656 -0.327 -6.295 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.369 -1.954 -3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 696 125.784 -1.313 -4.214 1.00 0.00 H new ATOM 0 HE21 GLN A 696 126.951 -4.124 -3.877 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.401 -4.987 -5.317 1.00 0.00 H new ATOM 926 N ARG A 697 129.946 0.836 -7.016 1.00 0.00 N ATOM 927 CA ARG A 697 130.366 1.800 -8.027 1.00 0.00 C ATOM 928 C ARG A 697 131.528 1.258 -8.855 1.00 0.00 C ATOM 929 O ARG A 697 131.482 1.266 -10.086 1.00 0.00 O ATOM 930 CB ARG A 697 130.769 3.120 -7.367 1.00 0.00 C ATOM 931 CG ARG A 697 129.745 3.642 -6.373 1.00 0.00 C ATOM 932 CD ARG A 697 130.412 4.331 -5.193 1.00 0.00 C ATOM 933 NE ARG A 697 130.322 5.786 -5.285 1.00 0.00 N ATOM 934 CZ ARG A 697 131.112 6.621 -4.611 1.00 0.00 C ATOM 935 NH1 ARG A 697 132.047 6.149 -3.796 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 130.964 7.932 -4.752 1.00 0.00 N ATOM 0 H ARG A 697 130.408 0.942 -6.113 1.00 0.00 H new ATOM 0 HA ARG A 697 129.522 1.975 -8.694 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.722 2.985 -6.856 1.00 0.00 H new ATOM 0 HB3 ARG A 697 130.926 3.871 -8.142 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.076 4.342 -6.873 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.132 2.816 -6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.944 3.997 -4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 697 131.460 4.035 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 697 129.614 6.186 -5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 697 132.164 5.142 -3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 697 132.649 6.793 -3.283 1.00 0.00 H new ATOM 0 HH21 ARG A 697 130.246 8.300 -5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 697 131.568 8.572 -4.236 1.00 0.00 H new