USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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 Set 1.1: A 676 GLN : amide:sc= 0.718 K(o=0.33,f=-6.6!) USER MOD Set 1.2: A 686 LYS NZ :NH3+ -167:sc= -0.392 (180deg=-1.19) USER MOD Single : A 652 SER OG : rot 180:sc=-0.00898 USER MOD Single : A 660 GLN : amide:sc= -2.43! C(o=-2.4!,f=-4.8!) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 677 THR OG1 : rot 80:sc= 0.985 USER MOD Single : A 679 SER OG : rot 81:sc= 1.16 USER MOD Single : A 681 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 687 TYR OH : rot 180:sc= 0 USER MOD Single : A 688 THR OG1 : rot -21:sc= 0.542 USER MOD Single : A 691 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.313) USER MOD Single : A 694 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 695 ASN : amide:sc= 0.984 K(o=0.98,f=-0.42) USER MOD Single : A 696 GLN : amide:sc= -0.849 K(o=-0.85,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.408 -9.846 5.129 1.00 0.00 N ATOM 191 CA ILE A 651 124.078 -9.417 4.711 1.00 0.00 C ATOM 192 C ILE A 651 123.211 -10.610 4.324 1.00 0.00 C ATOM 193 O ILE A 651 123.591 -11.419 3.479 1.00 0.00 O ATOM 194 CB ILE A 651 124.150 -8.441 3.521 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.171 -7.338 3.797 1.00 0.00 C ATOM 196 CG2 ILE A 651 122.779 -7.846 3.242 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.397 -6.415 2.621 1.00 0.00 C ATOM 0 HA ILE A 651 123.629 -8.907 5.563 1.00 0.00 H new ATOM 0 HB ILE A 651 124.472 -8.992 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 651 124.836 -6.749 4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.120 -7.795 4.077 1.00 0.00 H new ATOM 0 HG21 ILE A 651 122.845 -7.158 2.399 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.077 -8.645 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.430 -7.307 4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.133 -5.657 2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 651 125.762 -6.991 1.771 1.00 0.00 H new ATOM 0 HD13 ILE A 651 124.458 -5.930 2.354 1.00 0.00 H new ATOM 209 N SER A 652 122.042 -10.711 4.950 1.00 0.00 N ATOM 210 CA SER A 652 121.118 -11.805 4.671 1.00 0.00 C ATOM 211 C SER A 652 120.550 -11.691 3.260 1.00 0.00 C ATOM 212 O SER A 652 120.619 -10.633 2.635 1.00 0.00 O ATOM 213 CB SER A 652 119.980 -11.811 5.692 1.00 0.00 C ATOM 214 OG SER A 652 119.192 -12.982 5.571 1.00 0.00 O ATOM 0 H SER A 652 121.713 -10.049 5.653 1.00 0.00 H new ATOM 0 HA SER A 652 121.670 -12.742 4.746 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.391 -11.748 6.700 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.353 -10.931 5.548 1.00 0.00 H new ATOM 0 HG SER A 652 118.472 -12.962 6.236 1.00 0.00 H new ATOM 220 N VAL A 653 119.986 -12.788 2.764 1.00 0.00 N ATOM 221 CA VAL A 653 119.405 -12.811 1.427 1.00 0.00 C ATOM 222 C VAL A 653 118.310 -11.757 1.285 1.00 0.00 C ATOM 223 O VAL A 653 118.247 -11.045 0.283 1.00 0.00 O ATOM 224 CB VAL A 653 118.818 -14.197 1.093 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.351 -14.247 -0.355 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.838 -15.291 1.371 1.00 0.00 C ATOM 0 H VAL A 653 119.919 -13.672 3.268 1.00 0.00 H new ATOM 0 HA VAL A 653 120.211 -12.589 0.727 1.00 0.00 H new ATOM 0 HB VAL A 653 117.953 -14.368 1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.940 -15.233 -0.571 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.583 -13.491 -0.516 1.00 0.00 H new ATOM 0 HG13 VAL A 653 119.195 -14.053 -1.017 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.405 -16.262 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.724 -15.126 0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 653 120.116 -15.270 2.425 1.00 0.00 H new ATOM 236 N GLU A 654 117.452 -11.663 2.296 1.00 0.00 N ATOM 237 CA GLU A 654 116.363 -10.694 2.284 1.00 0.00 C ATOM 238 C GLU A 654 116.903 -9.269 2.270 1.00 0.00 C ATOM 239 O GLU A 654 116.335 -8.384 1.629 1.00 0.00 O ATOM 240 CB GLU A 654 115.457 -10.898 3.501 1.00 0.00 C ATOM 241 CG GLU A 654 114.651 -12.184 3.450 1.00 0.00 C ATOM 242 CD GLU A 654 113.338 -12.081 4.205 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.378 -11.916 5.443 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 112.274 -12.167 3.560 1.00 0.00 O ATOM 0 H GLU A 654 117.490 -12.245 3.133 1.00 0.00 H new ATOM 0 HA GLU A 654 115.780 -10.851 1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.069 -10.898 4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 654 114.773 -10.053 3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.449 -12.440 2.410 1.00 0.00 H new ATOM 0 HG3 GLU A 654 115.244 -12.997 3.869 1.00 0.00 H new ATOM 251 N ALA A 655 118.006 -9.053 2.981 1.00 0.00 N ATOM 252 CA ALA A 655 118.625 -7.735 3.050 1.00 0.00 C ATOM 253 C ALA A 655 119.204 -7.329 1.698 1.00 0.00 C ATOM 254 O ALA A 655 119.187 -6.154 1.334 1.00 0.00 O ATOM 255 CB ALA A 655 119.708 -7.717 4.117 1.00 0.00 C ATOM 0 H ALA A 655 118.489 -9.774 3.517 1.00 0.00 H new ATOM 0 HA ALA A 655 117.855 -7.012 3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.162 -6.727 4.158 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.268 -7.955 5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.471 -8.456 3.873 1.00 0.00 H new ATOM 261 N LEU A 656 119.712 -8.309 0.960 1.00 0.00 N ATOM 262 CA LEU A 656 120.296 -8.054 -0.352 1.00 0.00 C ATOM 263 C LEU A 656 119.227 -7.610 -1.344 1.00 0.00 C ATOM 264 O LEU A 656 119.473 -6.759 -2.199 1.00 0.00 O ATOM 265 CB LEU A 656 121.005 -9.307 -0.872 1.00 0.00 C ATOM 266 CG LEU A 656 121.635 -9.167 -2.258 1.00 0.00 C ATOM 267 CD1 LEU A 656 122.825 -8.221 -2.210 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.055 -10.528 -2.792 1.00 0.00 C ATOM 0 H LEU A 656 119.731 -9.287 1.247 1.00 0.00 H new ATOM 0 HA LEU A 656 121.026 -7.251 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.784 -9.586 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.288 -10.128 -0.897 1.00 0.00 H new ATOM 0 HG LEU A 656 120.890 -8.747 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.261 -8.134 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 656 122.496 -7.239 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.573 -8.612 -1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.501 -10.410 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.783 -10.975 -2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.181 -11.176 -2.864 1.00 0.00 H new ATOM 280 N GLY A 657 118.039 -8.192 -1.225 1.00 0.00 N ATOM 281 CA GLY A 657 116.949 -7.843 -2.117 1.00 0.00 C ATOM 282 C GLY A 657 116.508 -6.403 -1.955 1.00 0.00 C ATOM 283 O GLY A 657 116.184 -5.731 -2.935 1.00 0.00 O ATOM 0 H GLY A 657 117.811 -8.900 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.259 -8.011 -3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.102 -8.503 -1.927 1.00 0.00 H new ATOM 287 N ILE A 658 116.495 -5.926 -0.715 1.00 0.00 N ATOM 288 CA ILE A 658 116.090 -4.554 -0.428 1.00 0.00 C ATOM 289 C ILE A 658 117.140 -3.559 -0.914 1.00 0.00 C ATOM 290 O ILE A 658 116.806 -2.517 -1.476 1.00 0.00 O ATOM 291 CB ILE A 658 115.855 -4.341 1.081 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.926 -5.423 1.633 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.273 -2.958 1.336 1.00 0.00 C ATOM 294 CD1 ILE A 658 114.729 -5.342 3.131 1.00 0.00 C ATOM 0 H ILE A 658 116.760 -6.468 0.107 1.00 0.00 H new ATOM 0 HA ILE A 658 115.155 -4.381 -0.961 1.00 0.00 H new ATOM 0 HB ILE A 658 116.813 -4.413 1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.956 -5.343 1.142 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.332 -6.403 1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.113 -2.822 2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.966 -2.199 0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.323 -2.861 0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.059 -6.139 3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 658 115.691 -5.452 3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.294 -4.376 3.389 1.00 0.00 H new ATOM 306 N LEU A 659 118.407 -3.890 -0.692 1.00 0.00 N ATOM 307 CA LEU A 659 119.507 -3.025 -1.107 1.00 0.00 C ATOM 308 C LEU A 659 119.562 -2.907 -2.628 1.00 0.00 C ATOM 309 O LEU A 659 119.820 -1.832 -3.167 1.00 0.00 O ATOM 310 CB LEU A 659 120.836 -3.563 -0.574 1.00 0.00 C ATOM 311 CG LEU A 659 121.281 -2.977 0.767 1.00 0.00 C ATOM 312 CD1 LEU A 659 120.183 -3.128 1.807 1.00 0.00 C ATOM 313 CD2 LEU A 659 122.564 -3.646 1.241 1.00 0.00 C ATOM 0 H LEU A 659 118.699 -4.750 -0.228 1.00 0.00 H new ATOM 0 HA LEU A 659 119.334 -2.033 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.758 -4.645 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.612 -3.368 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 659 121.478 -1.914 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 659 120.518 -2.705 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 659 119.289 -2.602 1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 659 119.953 -4.185 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.866 -3.217 2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.394 -4.716 1.361 1.00 0.00 H new ATOM 0 HD23 LEU A 659 123.352 -3.485 0.505 1.00 0.00 H new ATOM 325 N GLN A 660 119.320 -4.020 -3.311 1.00 0.00 N ATOM 326 CA GLN A 660 119.344 -4.041 -4.770 1.00 0.00 C ATOM 327 C GLN A 660 118.325 -3.062 -5.346 1.00 0.00 C ATOM 328 O GLN A 660 118.621 -2.328 -6.290 1.00 0.00 O ATOM 329 CB GLN A 660 119.056 -5.453 -5.284 1.00 0.00 C ATOM 330 CG GLN A 660 120.278 -6.357 -5.294 1.00 0.00 C ATOM 331 CD GLN A 660 121.395 -5.817 -6.165 1.00 0.00 C ATOM 332 OE1 GLN A 660 122.146 -4.932 -5.755 1.00 0.00 O ATOM 333 NE2 GLN A 660 121.512 -6.350 -7.376 1.00 0.00 N ATOM 0 H GLN A 660 119.105 -4.919 -2.879 1.00 0.00 H new ATOM 0 HA GLN A 660 120.338 -3.737 -5.096 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.284 -5.907 -4.663 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.654 -5.388 -6.295 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.644 -6.479 -4.274 1.00 0.00 H new ATOM 0 HG3 GLN A 660 119.991 -7.346 -5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 660 120.868 -7.082 -7.676 1.00 0.00 H new ATOM 0 HE22 GLN A 660 122.246 -6.028 -8.006 1.00 0.00 H new ATOM 342 N SER A 661 117.128 -3.054 -4.770 1.00 0.00 N ATOM 343 CA SER A 661 116.067 -2.164 -5.227 1.00 0.00 C ATOM 344 C SER A 661 116.477 -0.703 -5.074 1.00 0.00 C ATOM 345 O SER A 661 116.157 0.133 -5.918 1.00 0.00 O ATOM 346 CB SER A 661 114.779 -2.430 -4.448 1.00 0.00 C ATOM 347 OG SER A 661 114.079 -3.543 -4.978 1.00 0.00 O ATOM 0 H SER A 661 116.868 -3.653 -3.986 1.00 0.00 H new ATOM 0 HA SER A 661 115.891 -2.363 -6.284 1.00 0.00 H new ATOM 0 HB2 SER A 661 115.016 -2.612 -3.400 1.00 0.00 H new ATOM 0 HB3 SER A 661 114.141 -1.547 -4.482 1.00 0.00 H new ATOM 0 HG SER A 661 113.260 -3.692 -4.460 1.00 0.00 H new ATOM 353 N PHE A 662 117.186 -0.403 -3.992 1.00 0.00 N ATOM 354 CA PHE A 662 117.640 0.958 -3.727 1.00 0.00 C ATOM 355 C PHE A 662 118.589 1.438 -4.821 1.00 0.00 C ATOM 356 O PHE A 662 118.590 2.613 -5.183 1.00 0.00 O ATOM 357 CB PHE A 662 118.334 1.031 -2.365 1.00 0.00 C ATOM 358 CG PHE A 662 118.591 2.435 -1.898 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.549 3.221 -2.520 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.877 2.970 -0.838 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.789 4.513 -2.093 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.112 4.261 -0.406 1.00 0.00 C ATOM 363 CZ PHE A 662 119.070 5.034 -1.035 1.00 0.00 C ATOM 0 H PHE A 662 117.459 -1.084 -3.283 1.00 0.00 H new ATOM 0 HA PHE A 662 116.767 1.610 -3.717 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.720 0.517 -1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.282 0.496 -2.420 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.114 2.819 -3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.127 2.370 -0.343 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.538 5.115 -2.586 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.548 4.666 0.422 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.256 6.044 -0.700 1.00 0.00 H new ATOM 373 N ILE A 663 119.395 0.518 -5.342 1.00 0.00 N ATOM 374 CA ILE A 663 120.348 0.847 -6.395 1.00 0.00 C ATOM 375 C ILE A 663 119.632 1.143 -7.708 1.00 0.00 C ATOM 376 O ILE A 663 120.104 1.944 -8.517 1.00 0.00 O ATOM 377 CB ILE A 663 121.358 -0.298 -6.617 1.00 0.00 C ATOM 378 CG1 ILE A 663 122.004 -0.699 -5.291 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.418 0.117 -7.625 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.709 -2.037 -5.345 1.00 0.00 C ATOM 0 H ILE A 663 119.407 -0.460 -5.052 1.00 0.00 H new ATOM 0 HA ILE A 663 120.887 1.737 -6.070 1.00 0.00 H new ATOM 0 HB ILE A 663 120.825 -1.161 -7.016 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.720 0.069 -4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.237 -0.732 -4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 663 123.123 -0.702 -7.770 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.942 0.359 -8.575 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.951 0.992 -7.253 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.144 -2.259 -4.371 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.993 -2.815 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.499 -2.002 -6.096 1.00 0.00 H new ATOM 392 N GLN A 664 118.491 0.495 -7.915 1.00 0.00 N ATOM 393 CA GLN A 664 117.711 0.690 -9.132 1.00 0.00 C ATOM 394 C GLN A 664 116.746 1.861 -8.976 1.00 0.00 C ATOM 395 O GLN A 664 116.422 2.544 -9.948 1.00 0.00 O ATOM 396 CB GLN A 664 116.934 -0.582 -9.474 1.00 0.00 C ATOM 397 CG GLN A 664 117.807 -1.823 -9.565 1.00 0.00 C ATOM 398 CD GLN A 664 117.070 -3.014 -10.146 1.00 0.00 C ATOM 399 OE1 GLN A 664 115.848 -2.992 -10.287 1.00 0.00 O ATOM 400 NE2 GLN A 664 117.813 -4.061 -10.488 1.00 0.00 N ATOM 0 H GLN A 664 118.086 -0.170 -7.256 1.00 0.00 H new ATOM 0 HA GLN A 664 118.402 0.915 -9.945 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.166 -0.743 -8.717 1.00 0.00 H new ATOM 0 HB3 GLN A 664 116.420 -0.439 -10.425 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.679 -1.605 -10.181 1.00 0.00 H new ATOM 0 HG3 GLN A 664 118.175 -2.078 -8.571 1.00 0.00 H new ATOM 0 HE21 GLN A 664 118.824 -4.035 -10.353 1.00 0.00 H new ATOM 0 HE22 GLN A 664 117.373 -4.891 -10.885 1.00 0.00 H new ATOM 409 N ASP A 665 116.292 2.089 -7.749 1.00 0.00 N ATOM 410 CA ASP A 665 115.365 3.178 -7.467 1.00 0.00 C ATOM 411 C ASP A 665 116.106 4.504 -7.333 1.00 0.00 C ATOM 412 O ASP A 665 115.963 5.394 -8.171 1.00 0.00 O ATOM 413 CB ASP A 665 114.576 2.886 -6.186 1.00 0.00 C ATOM 414 CG ASP A 665 113.092 3.149 -6.349 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.380 2.246 -6.836 1.00 0.00 O ATOM 416 OD2 ASP A 665 112.642 4.256 -5.988 1.00 0.00 O1- ATOM 0 H ASP A 665 116.551 1.534 -6.933 1.00 0.00 H new ATOM 0 HA ASP A 665 114.670 3.256 -8.303 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.728 1.846 -5.898 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.964 3.502 -5.375 1.00 0.00 H new ATOM 421 N VAL A 666 116.901 4.627 -6.273 1.00 0.00 N ATOM 422 CA VAL A 666 117.665 5.845 -6.031 1.00 0.00 C ATOM 423 C VAL A 666 118.956 5.855 -6.840 1.00 0.00 C ATOM 424 O VAL A 666 119.123 6.663 -7.754 1.00 0.00 O ATOM 425 CB VAL A 666 118.006 6.006 -4.537 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.626 7.370 -4.274 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.767 5.800 -3.681 1.00 0.00 C ATOM 0 H VAL A 666 117.032 3.899 -5.570 1.00 0.00 H new ATOM 0 HA VAL A 666 117.038 6.679 -6.345 1.00 0.00 H new ATOM 0 HB VAL A 666 118.736 5.244 -4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.860 7.465 -3.214 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.541 7.473 -4.858 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.922 8.151 -4.562 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.028 5.918 -2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.011 6.537 -3.952 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.373 4.798 -3.847 1.00 0.00 H new ATOM 437 N GLY A 667 119.869 4.951 -6.500 1.00 0.00 N ATOM 438 CA GLY A 667 121.135 4.871 -7.206 1.00 0.00 C ATOM 439 C GLY A 667 122.257 4.354 -6.328 1.00 0.00 C ATOM 440 O GLY A 667 122.015 3.628 -5.363 1.00 0.00 O ATOM 0 H GLY A 667 119.755 4.272 -5.748 1.00 0.00 H new ATOM 0 HA2 GLY A 667 121.024 4.217 -8.071 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.399 5.858 -7.584 1.00 0.00 H new ATOM 444 N LEU A 668 123.488 4.726 -6.663 1.00 0.00 N ATOM 445 CA LEU A 668 124.652 4.294 -5.898 1.00 0.00 C ATOM 446 C LEU A 668 125.179 5.427 -5.023 1.00 0.00 C ATOM 447 O LEU A 668 126.377 5.514 -4.758 1.00 0.00 O ATOM 448 CB LEU A 668 125.756 3.806 -6.839 1.00 0.00 C ATOM 449 CG LEU A 668 125.452 2.498 -7.571 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.057 1.411 -6.583 1.00 0.00 C ATOM 451 CD2 LEU A 668 124.354 2.707 -8.603 1.00 0.00 C ATOM 0 H LEU A 668 123.705 5.326 -7.459 1.00 0.00 H new ATOM 0 HA LEU A 668 124.345 3.472 -5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.951 4.582 -7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.673 3.678 -6.263 1.00 0.00 H new ATOM 0 HG LEU A 668 126.355 2.177 -8.090 1.00 0.00 H new ATOM 0 HD11 LEU A 668 124.845 0.488 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 668 125.875 1.242 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 668 124.168 1.723 -6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 668 124.151 1.766 -9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 668 123.448 3.053 -8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 668 124.675 3.453 -9.330 1.00 0.00 H new ATOM 463 N TYR A 669 124.275 6.291 -4.575 1.00 0.00 N ATOM 464 CA TYR A 669 124.647 7.418 -3.729 1.00 0.00 C ATOM 465 C TYR A 669 123.612 7.637 -2.627 1.00 0.00 C ATOM 466 O TYR A 669 122.819 8.576 -2.685 1.00 0.00 O ATOM 467 CB TYR A 669 124.793 8.687 -4.569 1.00 0.00 C ATOM 468 CG TYR A 669 125.795 8.557 -5.695 1.00 0.00 C ATOM 469 CD1 TYR A 669 127.153 8.744 -5.468 1.00 0.00 C ATOM 470 CD2 TYR A 669 125.382 8.250 -6.986 1.00 0.00 C ATOM 471 CE1 TYR A 669 128.070 8.626 -6.494 1.00 0.00 C ATOM 472 CE2 TYR A 669 126.294 8.130 -8.017 1.00 0.00 C ATOM 473 CZ TYR A 669 127.636 8.319 -7.767 1.00 0.00 C ATOM 474 OH TYR A 669 128.547 8.202 -8.790 1.00 0.00 O ATOM 0 H TYR A 669 123.278 6.232 -4.784 1.00 0.00 H new ATOM 0 HA TYR A 669 125.605 7.189 -3.262 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.821 8.949 -4.987 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.093 9.510 -3.920 1.00 0.00 H new ATOM 0 HD1 TYR A 669 127.497 8.986 -4.473 1.00 0.00 H new ATOM 0 HD2 TYR A 669 124.331 8.103 -7.187 1.00 0.00 H new ATOM 0 HE1 TYR A 669 129.122 8.773 -6.301 1.00 0.00 H new ATOM 0 HE2 TYR A 669 125.957 7.889 -9.014 1.00 0.00 H new ATOM 0 HH TYR A 669 128.078 7.981 -9.622 1.00 0.00 H new ATOM 484 N PRO A 670 123.608 6.766 -1.602 1.00 0.00 N ATOM 485 CA PRO A 670 122.664 6.867 -0.484 1.00 0.00 C ATOM 486 C PRO A 670 122.939 8.083 0.396 1.00 0.00 C ATOM 487 O PRO A 670 124.088 8.375 0.729 1.00 0.00 O ATOM 488 CB PRO A 670 122.901 5.575 0.303 1.00 0.00 C ATOM 489 CG PRO A 670 124.296 5.175 -0.035 1.00 0.00 C ATOM 490 CD PRO A 670 124.520 5.616 -1.455 1.00 0.00 C ATOM 0 HA PRO A 670 121.637 6.988 -0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 670 122.784 5.737 1.375 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.188 4.802 0.018 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.011 5.648 0.638 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.428 4.098 0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.558 5.901 -1.629 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.284 4.823 -2.164 1.00 0.00 H new ATOM 498 N ASP A 671 121.877 8.789 0.767 1.00 0.00 N ATOM 499 CA ASP A 671 122.002 9.975 1.608 1.00 0.00 C ATOM 500 C ASP A 671 122.352 9.590 3.043 1.00 0.00 C ATOM 501 O ASP A 671 122.497 8.410 3.362 1.00 0.00 O ATOM 502 CB ASP A 671 120.704 10.783 1.586 1.00 0.00 C ATOM 503 CG ASP A 671 120.646 11.753 0.423 1.00 0.00 C ATOM 504 OD1 ASP A 671 121.423 12.731 0.426 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 119.823 11.535 -0.491 1.00 0.00 O ATOM 0 H ASP A 671 120.920 8.561 0.499 1.00 0.00 H new ATOM 0 HA ASP A 671 122.809 10.589 1.208 1.00 0.00 H new ATOM 0 HB2 ASP A 671 119.856 10.101 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 671 120.607 11.335 2.521 1.00 0.00 H new ATOM 510 N GLU A 672 122.484 10.594 3.904 1.00 0.00 N ATOM 511 CA GLU A 672 122.815 10.362 5.305 1.00 0.00 C ATOM 512 C GLU A 672 121.776 9.468 5.972 1.00 0.00 C ATOM 513 O GLU A 672 122.116 8.472 6.612 1.00 0.00 O ATOM 514 CB GLU A 672 122.917 11.691 6.054 1.00 0.00 C ATOM 515 CG GLU A 672 123.859 12.689 5.400 1.00 0.00 C ATOM 516 CD GLU A 672 124.802 13.339 6.394 1.00 0.00 C ATOM 517 OE1 GLU A 672 125.755 12.665 6.836 1.00 0.00 O ATOM 518 OE2 GLU A 672 124.586 14.522 6.731 1.00 0.00 O1- ATOM 0 H GLU A 672 122.367 11.576 3.656 1.00 0.00 H new ATOM 0 HA GLU A 672 123.780 9.856 5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 672 121.924 12.135 6.126 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.255 11.499 7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 672 124.441 12.183 4.630 1.00 0.00 H new ATOM 0 HG3 GLU A 672 123.274 13.462 4.901 1.00 0.00 H new ATOM 525 N GLU A 673 120.506 9.828 5.816 1.00 0.00 N ATOM 526 CA GLU A 673 119.415 9.058 6.403 1.00 0.00 C ATOM 527 C GLU A 673 119.360 7.653 5.812 1.00 0.00 C ATOM 528 O GLU A 673 118.944 6.704 6.479 1.00 0.00 O ATOM 529 CB GLU A 673 118.081 9.770 6.178 1.00 0.00 C ATOM 530 CG GLU A 673 118.066 11.208 6.676 1.00 0.00 C ATOM 531 CD GLU A 673 118.108 12.218 5.546 1.00 0.00 C ATOM 532 OE1 GLU A 673 117.070 12.400 4.875 1.00 0.00 O ATOM 533 OE2 GLU A 673 119.179 12.826 5.332 1.00 0.00 O1- ATOM 0 H GLU A 673 120.207 10.648 5.288 1.00 0.00 H new ATOM 0 HA GLU A 673 119.599 8.975 7.474 1.00 0.00 H new ATOM 0 HB2 GLU A 673 117.849 9.761 5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 673 117.291 9.212 6.681 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.168 11.373 7.272 1.00 0.00 H new ATOM 0 HG3 GLU A 673 118.920 11.369 7.334 1.00 0.00 H new ATOM 540 N ALA A 674 119.783 7.526 4.558 1.00 0.00 N ATOM 541 CA ALA A 674 119.781 6.236 3.878 1.00 0.00 C ATOM 542 C ALA A 674 120.687 5.238 4.592 1.00 0.00 C ATOM 543 O ALA A 674 120.404 4.041 4.623 1.00 0.00 O ATOM 544 CB ALA A 674 120.216 6.405 2.431 1.00 0.00 C ATOM 0 H ALA A 674 120.131 8.300 3.993 1.00 0.00 H new ATOM 0 HA ALA A 674 118.765 5.842 3.898 1.00 0.00 H new ATOM 0 HB1 ALA A 674 120.211 5.435 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.528 7.078 1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.222 6.823 2.400 1.00 0.00 H new ATOM 550 N ILE A 675 121.777 5.738 5.162 1.00 0.00 N ATOM 551 CA ILE A 675 122.725 4.890 5.876 1.00 0.00 C ATOM 552 C ILE A 675 122.181 4.483 7.241 1.00 0.00 C ATOM 553 O ILE A 675 122.312 3.331 7.654 1.00 0.00 O ATOM 554 CB ILE A 675 124.079 5.597 6.067 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.545 6.226 4.752 1.00 0.00 C ATOM 556 CG2 ILE A 675 125.120 4.616 6.588 1.00 0.00 C ATOM 557 CD1 ILE A 675 124.665 5.233 3.616 1.00 0.00 C ATOM 0 H ILE A 675 122.027 6.727 5.144 1.00 0.00 H new ATOM 0 HA ILE A 675 122.871 3.999 5.266 1.00 0.00 H new ATOM 0 HB ILE A 675 123.954 6.392 6.803 1.00 0.00 H new ATOM 0 HG12 ILE A 675 123.845 7.011 4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 675 125.512 6.704 4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 675 126.072 5.131 6.718 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.792 4.212 7.546 1.00 0.00 H new ATOM 0 HG23 ILE A 675 125.242 3.802 5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 675 125.000 5.749 2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.387 4.461 3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 675 123.694 4.773 3.431 1.00 0.00 H new ATOM 569 N GLN A 676 121.571 5.437 7.937 1.00 0.00 N ATOM 570 CA GLN A 676 121.008 5.179 9.258 1.00 0.00 C ATOM 571 C GLN A 676 119.824 4.222 9.169 1.00 0.00 C ATOM 572 O GLN A 676 119.783 3.203 9.859 1.00 0.00 O ATOM 573 CB GLN A 676 120.570 6.490 9.914 1.00 0.00 C ATOM 574 CG GLN A 676 121.582 7.614 9.766 1.00 0.00 C ATOM 575 CD GLN A 676 121.737 8.430 11.034 1.00 0.00 C ATOM 576 OE1 GLN A 676 122.461 8.044 11.951 1.00 0.00 O ATOM 577 NE2 GLN A 676 121.053 9.567 11.092 1.00 0.00 N ATOM 0 H GLN A 676 121.454 6.396 7.609 1.00 0.00 H new ATOM 0 HA GLN A 676 121.782 4.715 9.870 1.00 0.00 H new ATOM 0 HB2 GLN A 676 119.623 6.806 9.477 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.389 6.313 10.974 1.00 0.00 H new ATOM 0 HG2 GLN A 676 122.549 7.193 9.489 1.00 0.00 H new ATOM 0 HG3 GLN A 676 121.274 8.270 8.952 1.00 0.00 H new ATOM 0 HE21 GLN A 676 120.464 9.849 10.308 1.00 0.00 H new ATOM 0 HE22 GLN A 676 121.116 10.159 11.921 1.00 0.00 H new ATOM 586 N THR A 677 118.862 4.555 8.315 1.00 0.00 N ATOM 587 CA THR A 677 117.676 3.727 8.136 1.00 0.00 C ATOM 588 C THR A 677 118.049 2.323 7.672 1.00 0.00 C ATOM 589 O THR A 677 117.560 1.331 8.213 1.00 0.00 O ATOM 590 CB THR A 677 116.705 4.350 7.116 1.00 0.00 C ATOM 591 OG1 THR A 677 116.498 5.735 7.419 1.00 0.00 O ATOM 592 CG2 THR A 677 115.369 3.620 7.127 1.00 0.00 C ATOM 0 H THR A 677 118.881 5.394 7.735 1.00 0.00 H new ATOM 0 HA THR A 677 117.184 3.667 9.107 1.00 0.00 H new ATOM 0 HB THR A 677 117.146 4.257 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.251 6.261 7.077 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.699 4.077 6.399 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.525 2.572 6.869 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.926 3.687 8.121 1.00 0.00 H new ATOM 600 N LEU A 678 118.915 2.246 6.667 1.00 0.00 N ATOM 601 CA LEU A 678 119.350 0.962 6.130 1.00 0.00 C ATOM 602 C LEU A 678 120.086 0.148 7.192 1.00 0.00 C ATOM 603 O LEU A 678 119.898 -1.063 7.301 1.00 0.00 O ATOM 604 CB LEU A 678 120.257 1.174 4.916 1.00 0.00 C ATOM 605 CG LEU A 678 119.534 1.585 3.632 1.00 0.00 C ATOM 606 CD1 LEU A 678 120.535 1.852 2.520 1.00 0.00 C ATOM 607 CD2 LEU A 678 118.542 0.509 3.214 1.00 0.00 C ATOM 0 H LEU A 678 119.329 3.057 6.208 1.00 0.00 H new ATOM 0 HA LEU A 678 118.464 0.407 5.821 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.994 1.939 5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.806 0.252 4.726 1.00 0.00 H new ATOM 0 HG LEU A 678 118.982 2.505 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 678 120.003 2.143 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 678 121.207 2.656 2.821 1.00 0.00 H new ATOM 0 HD13 LEU A 678 121.114 0.949 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 678 118.036 0.816 2.299 1.00 0.00 H new ATOM 0 HD22 LEU A 678 119.073 -0.427 3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 678 117.806 0.366 4.005 1.00 0.00 H new ATOM 619 N SER A 679 120.927 0.824 7.969 1.00 0.00 N ATOM 620 CA SER A 679 121.692 0.164 9.021 1.00 0.00 C ATOM 621 C SER A 679 120.801 -0.191 10.207 1.00 0.00 C ATOM 622 O SER A 679 121.051 -1.170 10.912 1.00 0.00 O ATOM 623 CB SER A 679 122.842 1.063 9.481 1.00 0.00 C ATOM 624 OG SER A 679 123.334 0.658 10.747 1.00 0.00 O ATOM 0 H SER A 679 121.096 1.827 7.890 1.00 0.00 H new ATOM 0 HA SER A 679 122.101 -0.760 8.612 1.00 0.00 H new ATOM 0 HB2 SER A 679 123.648 1.031 8.748 1.00 0.00 H new ATOM 0 HB3 SER A 679 122.500 2.097 9.534 1.00 0.00 H new ATOM 0 HG SER A 679 123.949 -0.096 10.633 1.00 0.00 H new ATOM 630 N ALA A 680 119.762 0.608 10.424 1.00 0.00 N ATOM 631 CA ALA A 680 118.838 0.377 11.527 1.00 0.00 C ATOM 632 C ALA A 680 117.810 -0.693 11.169 1.00 0.00 C ATOM 633 O ALA A 680 117.645 -1.675 11.892 1.00 0.00 O ATOM 634 CB ALA A 680 118.141 1.673 11.912 1.00 0.00 C ATOM 0 H ALA A 680 119.539 1.421 9.850 1.00 0.00 H new ATOM 0 HA ALA A 680 119.413 0.019 12.381 1.00 0.00 H new ATOM 0 HB1 ALA A 680 117.454 1.485 12.737 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.884 2.409 12.219 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.585 2.055 11.056 1.00 0.00 H new ATOM 640 N GLN A 681 117.120 -0.493 10.050 1.00 0.00 N ATOM 641 CA GLN A 681 116.107 -1.440 9.599 1.00 0.00 C ATOM 642 C GLN A 681 116.707 -2.827 9.391 1.00 0.00 C ATOM 643 O GLN A 681 116.029 -3.840 9.565 1.00 0.00 O ATOM 644 CB GLN A 681 115.467 -0.950 8.298 1.00 0.00 C ATOM 645 CG GLN A 681 114.370 -1.863 7.776 1.00 0.00 C ATOM 646 CD GLN A 681 114.018 -1.583 6.329 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.712 -2.022 5.412 1.00 0.00 O ATOM 648 NE2 GLN A 681 112.932 -0.847 6.116 1.00 0.00 N ATOM 0 H GLN A 681 117.244 0.315 9.440 1.00 0.00 H new ATOM 0 HA GLN A 681 115.342 -1.509 10.372 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.053 0.045 8.459 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.241 -0.854 7.536 1.00 0.00 H new ATOM 0 HG2 GLN A 681 114.689 -2.901 7.874 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.479 -1.744 8.392 1.00 0.00 H new ATOM 0 HE21 GLN A 681 112.386 -0.503 6.906 1.00 0.00 H new ATOM 0 HE22 GLN A 681 112.645 -0.626 5.163 1.00 0.00 H new ATOM 657 N LEU A 682 117.982 -2.866 9.019 1.00 0.00 N ATOM 658 CA LEU A 682 118.673 -4.130 8.789 1.00 0.00 C ATOM 659 C LEU A 682 119.440 -4.577 10.032 1.00 0.00 C ATOM 660 O LEU A 682 119.823 -5.740 10.149 1.00 0.00 O ATOM 661 CB LEU A 682 119.634 -4.002 7.606 1.00 0.00 C ATOM 662 CG LEU A 682 118.967 -3.719 6.259 1.00 0.00 C ATOM 663 CD1 LEU A 682 120.015 -3.471 5.186 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.059 -4.874 5.863 1.00 0.00 C ATOM 0 H LEU A 682 118.558 -2.037 8.870 1.00 0.00 H new ATOM 0 HA LEU A 682 117.920 -4.884 8.562 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.343 -3.202 7.818 1.00 0.00 H new ATOM 0 HB3 LEU A 682 120.209 -4.924 7.523 1.00 0.00 H new ATOM 0 HG LEU A 682 118.358 -2.820 6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.522 -3.271 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.626 -2.612 5.465 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.650 -4.351 5.088 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.592 -4.657 4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.647 -5.788 5.782 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.286 -5.006 6.620 1.00 0.00 H new ATOM 676 N ASP A 683 119.663 -3.647 10.960 1.00 0.00 N ATOM 677 CA ASP A 683 120.387 -3.952 12.188 1.00 0.00 C ATOM 678 C ASP A 683 121.830 -4.343 11.886 1.00 0.00 C ATOM 679 O ASP A 683 122.428 -5.151 12.596 1.00 0.00 O ATOM 680 CB ASP A 683 119.691 -5.077 12.955 1.00 0.00 C ATOM 681 CG ASP A 683 118.237 -4.763 13.248 1.00 0.00 C ATOM 682 OD1 ASP A 683 117.520 -4.342 12.318 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 117.815 -4.939 14.411 1.00 0.00 O ATOM 0 H ASP A 683 119.352 -2.679 10.883 1.00 0.00 H new ATOM 0 HA ASP A 683 120.394 -3.054 12.806 1.00 0.00 H new ATOM 0 HB2 ASP A 683 119.751 -5.999 12.377 1.00 0.00 H new ATOM 0 HB3 ASP A 683 120.218 -5.254 13.893 1.00 0.00 H new ATOM 688 N LEU A 684 122.384 -3.761 10.826 1.00 0.00 N ATOM 689 CA LEU A 684 123.756 -4.047 10.425 1.00 0.00 C ATOM 690 C LEU A 684 124.636 -2.806 10.583 1.00 0.00 C ATOM 691 O LEU A 684 124.148 -1.679 10.515 1.00 0.00 O ATOM 692 CB LEU A 684 123.794 -4.536 8.976 1.00 0.00 C ATOM 693 CG LEU A 684 123.861 -6.055 8.807 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.055 -6.495 7.595 1.00 0.00 C ATOM 695 CD2 LEU A 684 125.307 -6.512 8.681 1.00 0.00 C ATOM 0 H LEU A 684 121.903 -3.088 10.230 1.00 0.00 H new ATOM 0 HA LEU A 684 124.145 -4.832 11.074 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.907 -4.167 8.461 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.658 -4.092 8.481 1.00 0.00 H new ATOM 0 HG LEU A 684 123.428 -6.519 9.693 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.115 -7.578 7.492 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.014 -6.200 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.458 -6.022 6.699 1.00 0.00 H new ATOM 0 HD21 LEU A 684 125.337 -7.595 8.561 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.764 -6.038 7.812 1.00 0.00 H new ATOM 0 HD23 LEU A 684 125.857 -6.231 9.579 1.00 0.00 H new ATOM 707 N PRO A 685 125.948 -3.001 10.799 1.00 0.00 N ATOM 708 CA PRO A 685 126.893 -1.893 10.965 1.00 0.00 C ATOM 709 C PRO A 685 126.748 -0.833 9.878 1.00 0.00 C ATOM 710 O PRO A 685 126.153 -1.085 8.830 1.00 0.00 O ATOM 711 CB PRO A 685 128.257 -2.576 10.870 1.00 0.00 C ATOM 712 CG PRO A 685 128.011 -3.968 11.335 1.00 0.00 C ATOM 713 CD PRO A 685 126.614 -4.315 10.896 1.00 0.00 C ATOM 0 HA PRO A 685 126.732 -1.358 11.901 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.638 -2.560 9.849 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.996 -2.074 11.494 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.737 -4.657 10.904 1.00 0.00 H new ATOM 0 HG3 PRO A 685 128.108 -4.040 12.418 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.612 -4.838 9.940 1.00 0.00 H new ATOM 0 HD3 PRO A 685 126.117 -4.965 11.616 1.00 0.00 H new ATOM 721 N LYS A 686 127.295 0.350 10.134 1.00 0.00 N ATOM 722 CA LYS A 686 127.224 1.449 9.177 1.00 0.00 C ATOM 723 C LYS A 686 128.201 1.233 8.024 1.00 0.00 C ATOM 724 O LYS A 686 127.846 1.406 6.858 1.00 0.00 O ATOM 725 CB LYS A 686 127.525 2.778 9.873 1.00 0.00 C ATOM 726 CG LYS A 686 126.312 3.404 10.540 1.00 0.00 C ATOM 727 CD LYS A 686 126.460 4.913 10.662 1.00 0.00 C ATOM 728 CE LYS A 686 125.351 5.515 11.509 1.00 0.00 C ATOM 729 NZ LYS A 686 124.317 6.187 10.674 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.793 0.573 10.996 1.00 0.00 H new ATOM 0 HA LYS A 686 126.213 1.479 8.771 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.300 2.618 10.623 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.929 3.478 9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.417 3.171 9.963 1.00 0.00 H new ATOM 0 HG3 LYS A 686 126.175 2.969 11.530 1.00 0.00 H new ATOM 0 HD2 LYS A 686 127.427 5.150 11.105 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.446 5.362 9.669 1.00 0.00 H new ATOM 0 HE2 LYS A 686 124.883 4.731 12.105 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.778 6.235 12.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 123.704 6.767 11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 124.781 6.794 9.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 123.743 5.469 10.188 1.00 0.00 H new ATOM 743 N TYR A 687 129.431 0.855 8.359 1.00 0.00 N ATOM 744 CA TYR A 687 130.456 0.617 7.351 1.00 0.00 C ATOM 745 C TYR A 687 130.020 -0.469 6.373 1.00 0.00 C ATOM 746 O TYR A 687 130.390 -0.446 5.198 1.00 0.00 O ATOM 747 CB TYR A 687 131.774 0.217 8.019 1.00 0.00 C ATOM 748 CG TYR A 687 131.700 -1.089 8.776 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.645 -2.302 8.101 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.685 -1.109 10.164 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.577 -3.499 8.788 1.00 0.00 C ATOM 752 CE2 TYR A 687 131.619 -2.302 10.859 1.00 0.00 C ATOM 753 CZ TYR A 687 131.565 -3.494 10.168 1.00 0.00 C ATOM 754 OH TYR A 687 131.498 -4.684 10.856 1.00 0.00 O ATOM 0 H TYR A 687 129.741 0.707 9.320 1.00 0.00 H new ATOM 0 HA TYR A 687 130.603 1.543 6.795 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.549 0.141 7.256 1.00 0.00 H new ATOM 0 HB3 TYR A 687 132.078 1.008 8.705 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.656 -2.310 7.021 1.00 0.00 H new ATOM 0 HD2 TYR A 687 131.726 -0.178 10.709 1.00 0.00 H new ATOM 0 HE1 TYR A 687 131.533 -4.433 8.248 1.00 0.00 H new ATOM 0 HE2 TYR A 687 131.610 -2.300 11.939 1.00 0.00 H new ATOM 0 HH TYR A 687 131.500 -4.505 11.820 1.00 0.00 H new ATOM 764 N THR A 688 129.231 -1.418 6.863 1.00 0.00 N ATOM 765 CA THR A 688 128.743 -2.512 6.032 1.00 0.00 C ATOM 766 C THR A 688 127.838 -1.995 4.919 1.00 0.00 C ATOM 767 O THR A 688 127.776 -2.573 3.835 1.00 0.00 O ATOM 768 CB THR A 688 127.969 -3.551 6.864 1.00 0.00 C ATOM 769 OG1 THR A 688 128.712 -3.885 8.044 1.00 0.00 O ATOM 770 CG2 THR A 688 127.706 -4.810 6.053 1.00 0.00 C ATOM 0 H THR A 688 128.915 -1.452 7.832 1.00 0.00 H new ATOM 0 HA THR A 688 129.620 -2.989 5.594 1.00 0.00 H new ATOM 0 HB THR A 688 127.011 -3.115 7.147 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.657 -3.664 7.909 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.158 -5.528 6.663 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.116 -4.558 5.171 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.655 -5.247 5.742 1.00 0.00 H new ATOM 778 N ILE A 689 127.134 -0.902 5.197 1.00 0.00 N ATOM 779 CA ILE A 689 126.231 -0.305 4.219 1.00 0.00 C ATOM 780 C ILE A 689 126.997 0.543 3.211 1.00 0.00 C ATOM 781 O ILE A 689 126.763 0.455 2.004 1.00 0.00 O ATOM 782 CB ILE A 689 125.162 0.571 4.900 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.549 -0.165 6.095 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.084 0.963 3.902 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.766 -1.399 5.708 1.00 0.00 C ATOM 0 H ILE A 689 127.171 -0.412 6.091 1.00 0.00 H new ATOM 0 HA ILE A 689 125.739 -1.128 3.701 1.00 0.00 H new ATOM 0 HB ILE A 689 125.639 1.480 5.265 1.00 0.00 H new ATOM 0 HG12 ILE A 689 125.345 -0.451 6.783 1.00 0.00 H new ATOM 0 HG13 ILE A 689 123.892 0.518 6.634 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.336 1.582 4.398 1.00 0.00 H new ATOM 0 HG22 ILE A 689 124.533 1.524 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.608 0.065 3.508 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.361 -1.869 6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 689 122.948 -1.118 5.045 1.00 0.00 H new ATOM 0 HD13 ILE A 689 124.424 -2.101 5.196 1.00 0.00 H new ATOM 797 N ILE A 690 127.912 1.365 3.712 1.00 0.00 N ATOM 798 CA ILE A 690 128.714 2.232 2.855 1.00 0.00 C ATOM 799 C ILE A 690 129.660 1.417 1.980 1.00 0.00 C ATOM 800 O ILE A 690 129.920 1.772 0.830 1.00 0.00 O ATOM 801 CB ILE A 690 129.536 3.238 3.684 1.00 0.00 C ATOM 802 CG1 ILE A 690 128.637 3.965 4.685 1.00 0.00 C ATOM 803 CG2 ILE A 690 130.233 4.235 2.769 1.00 0.00 C ATOM 804 CD1 ILE A 690 129.374 4.972 5.540 1.00 0.00 C ATOM 0 H ILE A 690 128.117 1.450 4.708 1.00 0.00 H new ATOM 0 HA ILE A 690 128.018 2.780 2.220 1.00 0.00 H new ATOM 0 HB ILE A 690 130.297 2.690 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 690 127.841 4.475 4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.160 3.230 5.333 1.00 0.00 H new ATOM 0 HG21 ILE A 690 130.809 4.939 3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 690 130.902 3.702 2.093 1.00 0.00 H new ATOM 0 HG23 ILE A 690 129.488 4.779 2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 690 128.674 5.449 6.226 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.152 4.465 6.110 1.00 0.00 H new ATOM 0 HD13 ILE A 690 129.828 5.729 4.901 1.00 0.00 H new ATOM 816 N LYS A 691 130.175 0.323 2.533 1.00 0.00 N ATOM 817 CA LYS A 691 131.094 -0.542 1.802 1.00 0.00 C ATOM 818 C LYS A 691 130.374 -1.274 0.674 1.00 0.00 C ATOM 819 O LYS A 691 130.934 -1.480 -0.402 1.00 0.00 O ATOM 820 CB LYS A 691 131.738 -1.553 2.751 1.00 0.00 C ATOM 821 CG LYS A 691 132.975 -1.020 3.459 1.00 0.00 C ATOM 822 CD LYS A 691 133.169 -1.681 4.814 1.00 0.00 C ATOM 823 CE LYS A 691 134.574 -1.455 5.347 1.00 0.00 C ATOM 824 NZ LYS A 691 134.875 -0.007 5.526 1.00 0.00 N1+ ATOM 0 H LYS A 691 129.972 0.015 3.484 1.00 0.00 H new ATOM 0 HA LYS A 691 131.872 0.084 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.004 -1.856 3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.008 -2.446 2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.854 -1.194 2.839 1.00 0.00 H new ATOM 0 HG3 LYS A 691 132.885 0.059 3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 691 132.442 -1.283 5.522 1.00 0.00 H new ATOM 0 HD3 LYS A 691 132.979 -2.751 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 691 134.687 -1.970 6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 691 135.298 -1.894 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 135.484 0.121 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.363 0.353 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 133.988 0.518 5.663 1.00 0.00 H new ATOM 838 N PHE A 692 129.129 -1.665 0.928 1.00 0.00 N ATOM 839 CA PHE A 692 128.334 -2.375 -0.066 1.00 0.00 C ATOM 840 C PHE A 692 128.004 -1.471 -1.250 1.00 0.00 C ATOM 841 O PHE A 692 128.199 -1.848 -2.405 1.00 0.00 O ATOM 842 CB PHE A 692 127.041 -2.899 0.563 1.00 0.00 C ATOM 843 CG PHE A 692 126.281 -3.842 -0.324 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.815 -5.074 -0.667 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.032 -3.497 -0.816 1.00 0.00 C ATOM 846 CE1 PHE A 692 126.117 -5.944 -1.484 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.330 -4.363 -1.634 1.00 0.00 C ATOM 848 CZ PHE A 692 124.874 -5.588 -1.968 1.00 0.00 C ATOM 0 H PHE A 692 128.650 -1.502 1.813 1.00 0.00 H new ATOM 0 HA PHE A 692 128.923 -3.217 -0.428 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.281 -3.406 1.498 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.400 -2.054 0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.787 -5.358 -0.292 1.00 0.00 H new ATOM 0 HD2 PHE A 692 124.602 -2.541 -0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 692 126.544 -6.902 -1.743 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.358 -4.082 -2.011 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.328 -6.266 -2.607 1.00 0.00 H new ATOM 858 N PHE A 693 127.503 -0.276 -0.955 1.00 0.00 N ATOM 859 CA PHE A 693 127.146 0.681 -1.994 1.00 0.00 C ATOM 860 C PHE A 693 128.378 1.119 -2.782 1.00 0.00 C ATOM 861 O PHE A 693 128.290 1.427 -3.970 1.00 0.00 O ATOM 862 CB PHE A 693 126.459 1.902 -1.380 1.00 0.00 C ATOM 863 CG PHE A 693 124.968 1.762 -1.271 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.150 2.075 -2.344 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.385 1.317 -0.095 1.00 0.00 C ATOM 866 CE1 PHE A 693 122.777 1.947 -2.247 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.013 1.187 0.008 1.00 0.00 C ATOM 868 CZ PHE A 693 122.207 1.503 -1.070 1.00 0.00 C ATOM 0 H PHE A 693 127.335 0.052 -0.004 1.00 0.00 H new ATOM 0 HA PHE A 693 126.455 0.190 -2.680 1.00 0.00 H new ATOM 0 HB2 PHE A 693 126.872 2.080 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 693 126.690 2.780 -1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 693 124.590 2.423 -3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.010 1.069 0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.150 2.194 -3.091 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.571 0.839 0.930 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.134 1.403 -0.992 1.00 0.00 H new ATOM 878 N GLN A 694 129.523 1.144 -2.111 1.00 0.00 N ATOM 879 CA GLN A 694 130.774 1.544 -2.748 1.00 0.00 C ATOM 880 C GLN A 694 131.373 0.392 -3.549 1.00 0.00 C ATOM 881 O GLN A 694 131.739 0.557 -4.712 1.00 0.00 O ATOM 882 CB GLN A 694 131.776 2.025 -1.695 1.00 0.00 C ATOM 883 CG GLN A 694 132.888 2.890 -2.264 1.00 0.00 C ATOM 884 CD GLN A 694 133.557 3.747 -1.209 1.00 0.00 C ATOM 885 OE1 GLN A 694 133.843 3.283 -0.105 1.00 0.00 O ATOM 886 NE2 GLN A 694 133.809 5.008 -1.543 1.00 0.00 N ATOM 0 H GLN A 694 129.612 0.892 -1.127 1.00 0.00 H new ATOM 0 HA GLN A 694 130.556 2.363 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.243 2.590 -0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.217 1.158 -1.203 1.00 0.00 H new ATOM 0 HG2 GLN A 694 133.635 2.251 -2.735 1.00 0.00 H new ATOM 0 HG3 GLN A 694 132.480 3.533 -3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 694 133.555 5.351 -2.469 1.00 0.00 H new ATOM 0 HE22 GLN A 694 134.257 5.633 -0.873 1.00 0.00 H new ATOM 895 N ASN A 695 131.471 -0.773 -2.917 1.00 0.00 N ATOM 896 CA ASN A 695 132.028 -1.953 -3.569 1.00 0.00 C ATOM 897 C ASN A 695 131.243 -2.306 -4.829 1.00 0.00 C ATOM 898 O ASN A 695 131.793 -2.852 -5.783 1.00 0.00 O ATOM 899 CB ASN A 695 132.026 -3.142 -2.606 1.00 0.00 C ATOM 900 CG ASN A 695 133.270 -3.185 -1.738 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.121 -4.061 -1.896 1.00 0.00 O ATOM 902 ND2 ASN A 695 133.381 -2.237 -0.816 1.00 0.00 N ATOM 0 H ASN A 695 131.172 -0.925 -1.954 1.00 0.00 H new ATOM 0 HA ASN A 695 133.055 -1.725 -3.856 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.143 -3.089 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.952 -4.068 -3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 695 134.196 -2.215 -0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 695 132.651 -1.531 -0.720 1.00 0.00 H new ATOM 909 N GLN A 696 129.951 -1.991 -4.822 1.00 0.00 N ATOM 910 CA GLN A 696 129.087 -2.276 -5.963 1.00 0.00 C ATOM 911 C GLN A 696 129.589 -1.570 -7.219 1.00 0.00 C ATOM 912 O GLN A 696 129.758 -2.195 -8.268 1.00 0.00 O ATOM 913 CB GLN A 696 127.651 -1.846 -5.661 1.00 0.00 C ATOM 914 CG GLN A 696 126.829 -2.918 -4.967 1.00 0.00 C ATOM 915 CD GLN A 696 126.708 -4.185 -5.791 1.00 0.00 C ATOM 916 OE1 GLN A 696 127.211 -4.260 -6.912 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.038 -5.190 -5.238 1.00 0.00 N ATOM 0 H GLN A 696 129.479 -1.538 -4.039 1.00 0.00 H new ATOM 0 HA GLN A 696 129.108 -3.351 -6.142 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.672 -0.954 -5.035 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.159 -1.570 -6.594 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.286 -3.156 -4.006 1.00 0.00 H new ATOM 0 HG3 GLN A 696 125.833 -2.528 -4.758 1.00 0.00 H new ATOM 0 HE21 GLN A 696 125.637 -5.084 -4.306 1.00 0.00 H new ATOM 0 HE22 GLN A 696 125.924 -6.067 -5.745 1.00 0.00 H new ATOM 926 N ARG A 697 129.823 -0.267 -7.108 1.00 0.00 N ATOM 927 CA ARG A 697 130.303 0.523 -8.236 1.00 0.00 C ATOM 928 C ARG A 697 131.644 0.000 -8.739 1.00 0.00 C ATOM 929 O ARG A 697 131.880 -0.071 -9.946 1.00 0.00 O ATOM 930 CB ARG A 697 130.432 1.994 -7.836 1.00 0.00 C ATOM 931 CG ARG A 697 129.179 2.561 -7.190 1.00 0.00 C ATOM 932 CD ARG A 697 129.010 4.041 -7.501 1.00 0.00 C ATOM 933 NE ARG A 697 128.878 4.844 -6.288 1.00 0.00 N ATOM 934 CZ ARG A 697 129.905 5.193 -5.516 1.00 0.00 C ATOM 935 NH1 ARG A 697 131.138 4.813 -5.827 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 129.699 5.924 -4.429 1.00 0.00 N ATOM 0 H ARG A 697 129.688 0.265 -6.248 1.00 0.00 H new ATOM 0 HA ARG A 697 129.576 0.435 -9.043 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.268 2.102 -7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 697 130.673 2.583 -8.721 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.306 2.012 -7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.229 2.419 -6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.868 4.391 -8.076 1.00 0.00 H new ATOM 0 HD3 ARG A 697 128.128 4.182 -8.126 1.00 0.00 H new ATOM 0 HE ARG A 697 127.945 5.155 -6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 697 131.303 4.250 -6.662 1.00 0.00 H new ATOM 0 HH12 ARG A 697 131.921 5.084 -5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 697 128.754 6.219 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 697 130.486 6.191 -3.838 1.00 0.00 H new