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= -0.015 X(o=-0.015,f=0) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= -0.185 X(o=-0.18,f=-0.01) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.743 K(o=-0.74,f=-2.4!) USER MOD Single : A 677 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 679 SER OG : rot 51:sc= 1.27 USER MOD Single : A 681 GLN : amide:sc= -0.568 K(o=-0.57,f=-3.1!) 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 -37:sc= -0.587 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=-0.044) USER MOD Single : A 695 ASN : amide:sc= -0.0577 K(o=-0.058,f=-1.2) USER MOD Single : A 696 GLN : amide:sc= -0.943 K(o=-0.94,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.941 -11.144 4.494 1.00 0.00 N ATOM 191 CA ILE A 651 124.627 -10.525 4.618 1.00 0.00 C ATOM 192 C ILE A 651 123.534 -11.448 4.086 1.00 0.00 C ATOM 193 O ILE A 651 123.650 -11.995 2.989 1.00 0.00 O ATOM 194 CB ILE A 651 124.560 -9.181 3.866 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.755 -8.303 4.240 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.252 -8.467 4.171 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.987 -7.158 3.279 1.00 0.00 C ATOM 0 HA ILE A 651 124.464 -10.343 5.680 1.00 0.00 H new ATOM 0 HB ILE A 651 124.600 -9.378 2.795 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.601 -7.901 5.241 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.652 -8.921 4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.220 -7.520 3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.415 -9.091 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.182 -8.278 5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.850 -6.578 3.606 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.173 -7.553 2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.106 -6.517 3.257 1.00 0.00 H new ATOM 209 N SER A 652 122.475 -11.617 4.872 1.00 0.00 N ATOM 210 CA SER A 652 121.362 -12.475 4.481 1.00 0.00 C ATOM 211 C SER A 652 120.740 -11.997 3.174 1.00 0.00 C ATOM 212 O SER A 652 120.887 -10.836 2.791 1.00 0.00 O ATOM 213 CB SER A 652 120.302 -12.504 5.583 1.00 0.00 C ATOM 214 OG SER A 652 119.528 -11.317 5.579 1.00 0.00 O ATOM 0 H SER A 652 122.364 -11.171 5.783 1.00 0.00 H new ATOM 0 HA SER A 652 121.748 -13.483 4.331 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.651 -13.367 5.443 1.00 0.00 H new ATOM 0 HB3 SER A 652 120.785 -12.624 6.553 1.00 0.00 H new ATOM 0 HG SER A 652 118.857 -11.362 6.292 1.00 0.00 H new ATOM 220 N VAL A 653 120.042 -12.899 2.492 1.00 0.00 N ATOM 221 CA VAL A 653 119.396 -12.572 1.227 1.00 0.00 C ATOM 222 C VAL A 653 118.349 -11.478 1.410 1.00 0.00 C ATOM 223 O VAL A 653 118.088 -10.696 0.496 1.00 0.00 O ATOM 224 CB VAL A 653 118.724 -13.809 0.602 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.233 -13.497 -0.803 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.685 -14.988 0.590 1.00 0.00 C ATOM 0 H VAL A 653 119.909 -13.864 2.795 1.00 0.00 H new ATOM 0 HA VAL A 653 120.178 -12.215 0.557 1.00 0.00 H new ATOM 0 HB VAL A 653 117.861 -14.079 1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.761 -14.383 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.508 -12.684 -0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 653 119.077 -13.201 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.194 -15.853 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.568 -14.732 0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.983 -15.225 1.611 1.00 0.00 H new ATOM 236 N GLU A 654 117.752 -11.427 2.597 1.00 0.00 N ATOM 237 CA GLU A 654 116.733 -10.429 2.901 1.00 0.00 C ATOM 238 C GLU A 654 117.286 -9.018 2.726 1.00 0.00 C ATOM 239 O GLU A 654 116.628 -8.149 2.153 1.00 0.00 O ATOM 240 CB GLU A 654 116.216 -10.615 4.328 1.00 0.00 C ATOM 241 CG GLU A 654 115.011 -9.749 4.658 1.00 0.00 C ATOM 242 CD GLU A 654 114.657 -9.779 6.132 1.00 0.00 C ATOM 243 OE1 GLU A 654 114.038 -10.771 6.573 1.00 0.00 O ATOM 244 OE2 GLU A 654 115.000 -8.812 6.844 1.00 0.00 O1- ATOM 0 H GLU A 654 117.957 -12.066 3.365 1.00 0.00 H new ATOM 0 HA GLU A 654 115.906 -10.565 2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 654 115.951 -11.662 4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 654 117.019 -10.387 5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 654 115.214 -8.721 4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.154 -10.088 4.075 1.00 0.00 H new ATOM 251 N ALA A 655 118.498 -8.797 3.223 1.00 0.00 N ATOM 252 CA ALA A 655 119.140 -7.492 3.119 1.00 0.00 C ATOM 253 C ALA A 655 119.488 -7.172 1.670 1.00 0.00 C ATOM 254 O ALA A 655 119.418 -6.019 1.243 1.00 0.00 O ATOM 255 CB ALA A 655 120.388 -7.447 3.988 1.00 0.00 C ATOM 0 H ALA A 655 119.055 -9.504 3.702 1.00 0.00 H new ATOM 0 HA ALA A 655 118.439 -6.737 3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.857 -6.467 3.901 1.00 0.00 H new ATOM 0 HB2 ALA A 655 120.114 -7.627 5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 655 121.088 -8.215 3.659 1.00 0.00 H new ATOM 261 N LEU A 656 119.860 -8.201 0.917 1.00 0.00 N ATOM 262 CA LEU A 656 120.216 -8.036 -0.486 1.00 0.00 C ATOM 263 C LEU A 656 119.045 -7.463 -1.276 1.00 0.00 C ATOM 264 O LEU A 656 119.172 -6.432 -1.936 1.00 0.00 O ATOM 265 CB LEU A 656 120.640 -9.378 -1.086 1.00 0.00 C ATOM 266 CG LEU A 656 121.562 -9.289 -2.303 1.00 0.00 C ATOM 267 CD1 LEU A 656 120.980 -8.354 -3.351 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.951 -8.828 -1.887 1.00 0.00 C ATOM 0 H LEU A 656 119.923 -9.161 1.257 1.00 0.00 H new ATOM 0 HA LEU A 656 121.051 -7.338 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.141 -9.960 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 656 119.744 -9.930 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 656 121.646 -10.283 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 656 121.652 -8.305 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 656 120.008 -8.728 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 656 120.863 -7.358 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.594 -8.770 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.884 -7.845 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 656 123.372 -9.538 -1.175 1.00 0.00 H new ATOM 280 N GLY A 657 117.904 -8.143 -1.206 1.00 0.00 N ATOM 281 CA GLY A 657 116.721 -7.693 -1.918 1.00 0.00 C ATOM 282 C GLY A 657 116.386 -6.240 -1.638 1.00 0.00 C ATOM 283 O GLY A 657 116.020 -5.496 -2.547 1.00 0.00 O ATOM 0 H GLY A 657 117.778 -9.000 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 657 116.874 -7.826 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 657 115.873 -8.318 -1.637 1.00 0.00 H new ATOM 287 N ILE A 658 116.512 -5.836 -0.379 1.00 0.00 N ATOM 288 CA ILE A 658 116.221 -4.464 0.015 1.00 0.00 C ATOM 289 C ILE A 658 117.264 -3.502 -0.545 1.00 0.00 C ATOM 290 O ILE A 658 116.934 -2.403 -0.993 1.00 0.00 O ATOM 291 CB ILE A 658 116.172 -4.315 1.549 1.00 0.00 C ATOM 292 CG1 ILE A 658 115.217 -5.345 2.153 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.749 -2.905 1.934 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.320 -5.457 3.658 1.00 0.00 C ATOM 0 H ILE A 658 116.814 -6.440 0.386 1.00 0.00 H new ATOM 0 HA ILE A 658 115.242 -4.217 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 658 117.171 -4.494 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 658 114.194 -5.080 1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.420 -6.320 1.710 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.720 -2.818 3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 658 116.464 -2.188 1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.759 -2.698 1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.614 -6.206 4.016 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.333 -5.752 3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.088 -4.493 4.111 1.00 0.00 H new ATOM 306 N LEU A 659 118.524 -3.924 -0.520 1.00 0.00 N ATOM 307 CA LEU A 659 119.617 -3.102 -1.028 1.00 0.00 C ATOM 308 C LEU A 659 119.488 -2.897 -2.534 1.00 0.00 C ATOM 309 O LEU A 659 119.840 -1.842 -3.059 1.00 0.00 O ATOM 310 CB LEU A 659 120.963 -3.750 -0.703 1.00 0.00 C ATOM 311 CG LEU A 659 121.516 -3.433 0.688 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.259 -4.634 1.254 1.00 0.00 C ATOM 313 CD2 LEU A 659 122.428 -2.218 0.633 1.00 0.00 C ATOM 0 H LEU A 659 118.814 -4.831 -0.153 1.00 0.00 H new ATOM 0 HA LEU A 659 119.564 -2.128 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.861 -4.831 -0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.692 -3.431 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 659 120.679 -3.206 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.645 -4.390 2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.577 -5.481 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.088 -4.893 0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.813 -2.006 1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 659 123.260 -2.418 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 659 121.866 -1.357 0.271 1.00 0.00 H new ATOM 325 N GLN A 660 118.980 -3.916 -3.222 1.00 0.00 N ATOM 326 CA GLN A 660 118.804 -3.847 -4.668 1.00 0.00 C ATOM 327 C GLN A 660 117.692 -2.871 -5.037 1.00 0.00 C ATOM 328 O GLN A 660 117.750 -2.214 -6.076 1.00 0.00 O ATOM 329 CB GLN A 660 118.488 -5.235 -5.228 1.00 0.00 C ATOM 330 CG GLN A 660 119.724 -6.027 -5.624 1.00 0.00 C ATOM 331 CD GLN A 660 120.086 -5.854 -7.085 1.00 0.00 C ATOM 332 OE1 GLN A 660 119.748 -6.688 -7.925 1.00 0.00 O ATOM 333 NE2 GLN A 660 120.778 -4.763 -7.398 1.00 0.00 N ATOM 0 H GLN A 660 118.684 -4.797 -2.802 1.00 0.00 H new ATOM 0 HA GLN A 660 119.735 -3.488 -5.106 1.00 0.00 H new ATOM 0 HB2 GLN A 660 117.928 -5.800 -4.482 1.00 0.00 H new ATOM 0 HB3 GLN A 660 117.841 -5.128 -6.099 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.565 -5.713 -5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 660 119.554 -7.084 -5.419 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.038 -4.097 -6.670 1.00 0.00 H new ATOM 0 HE22 GLN A 660 121.049 -4.591 -8.366 1.00 0.00 H new ATOM 342 N SER A 661 116.681 -2.782 -4.179 1.00 0.00 N ATOM 343 CA SER A 661 115.556 -1.885 -4.415 1.00 0.00 C ATOM 344 C SER A 661 115.980 -0.428 -4.261 1.00 0.00 C ATOM 345 O SER A 661 115.457 0.458 -4.937 1.00 0.00 O ATOM 346 CB SER A 661 114.412 -2.202 -3.450 1.00 0.00 C ATOM 347 OG SER A 661 113.712 -3.367 -3.851 1.00 0.00 O ATOM 0 H SER A 661 116.618 -3.320 -3.315 1.00 0.00 H new ATOM 0 HA SER A 661 115.211 -2.037 -5.438 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.809 -2.341 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.724 -1.358 -3.407 1.00 0.00 H new ATOM 0 HG SER A 661 112.987 -3.548 -3.216 1.00 0.00 H new ATOM 353 N PHE A 662 116.932 -0.186 -3.365 1.00 0.00 N ATOM 354 CA PHE A 662 117.427 1.164 -3.122 1.00 0.00 C ATOM 355 C PHE A 662 118.199 1.686 -4.328 1.00 0.00 C ATOM 356 O PHE A 662 118.115 2.866 -4.669 1.00 0.00 O ATOM 357 CB PHE A 662 118.323 1.184 -1.881 1.00 0.00 C ATOM 358 CG PHE A 662 118.720 2.567 -1.450 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.872 3.157 -1.945 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.942 3.276 -0.549 1.00 0.00 C ATOM 361 CE1 PHE A 662 120.239 4.429 -1.550 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.304 4.548 -0.150 1.00 0.00 C ATOM 363 CZ PHE A 662 119.454 5.125 -0.651 1.00 0.00 C ATOM 0 H PHE A 662 117.376 -0.907 -2.796 1.00 0.00 H new ATOM 0 HA PHE A 662 116.569 1.814 -2.954 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.803 0.691 -1.059 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.223 0.603 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.490 2.617 -2.647 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.042 2.829 -0.154 1.00 0.00 H new ATOM 0 HE1 PHE A 662 121.139 4.879 -1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.689 5.090 0.553 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.740 6.119 -0.340 1.00 0.00 H new ATOM 373 N ILE A 663 118.951 0.798 -4.972 1.00 0.00 N ATOM 374 CA ILE A 663 119.737 1.170 -6.143 1.00 0.00 C ATOM 375 C ILE A 663 118.841 1.396 -7.356 1.00 0.00 C ATOM 376 O ILE A 663 119.033 2.348 -8.112 1.00 0.00 O ATOM 377 CB ILE A 663 120.783 0.089 -6.485 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.600 -0.273 -5.244 1.00 0.00 C ATOM 379 CG2 ILE A 663 121.695 0.568 -7.604 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.136 -1.689 -5.265 1.00 0.00 C ATOM 0 H ILE A 663 119.032 -0.183 -4.703 1.00 0.00 H new ATOM 0 HA ILE A 663 120.252 2.098 -5.897 1.00 0.00 H new ATOM 0 HB ILE A 663 120.260 -0.804 -6.826 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.435 0.422 -5.153 1.00 0.00 H new ATOM 0 HG13 ILE A 663 120.978 -0.142 -4.358 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.427 -0.206 -7.833 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.100 0.780 -8.493 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.212 1.474 -7.289 1.00 0.00 H new ATOM 0 HD11 ILE A 663 122.705 -1.876 -4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.305 -2.392 -5.324 1.00 0.00 H new ATOM 0 HD13 ILE A 663 122.784 -1.820 -6.131 1.00 0.00 H new ATOM 392 N GLN A 664 117.863 0.515 -7.535 1.00 0.00 N ATOM 393 CA GLN A 664 116.936 0.618 -8.655 1.00 0.00 C ATOM 394 C GLN A 664 116.077 1.873 -8.541 1.00 0.00 C ATOM 395 O GLN A 664 115.634 2.428 -9.546 1.00 0.00 O ATOM 396 CB GLN A 664 116.041 -0.621 -8.722 1.00 0.00 C ATOM 397 CG GLN A 664 116.645 -1.765 -9.519 1.00 0.00 C ATOM 398 CD GLN A 664 116.189 -1.772 -10.966 1.00 0.00 C ATOM 399 OE1 GLN A 664 117.005 -1.728 -11.887 1.00 0.00 O ATOM 400 NE2 GLN A 664 114.878 -1.826 -11.174 1.00 0.00 N ATOM 0 H GLN A 664 117.692 -0.279 -6.918 1.00 0.00 H new ATOM 0 HA GLN A 664 117.523 0.684 -9.571 1.00 0.00 H new ATOM 0 HB2 GLN A 664 115.834 -0.965 -7.709 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.085 -0.345 -9.166 1.00 0.00 H new ATOM 0 HG2 GLN A 664 117.732 -1.693 -9.485 1.00 0.00 H new ATOM 0 HG3 GLN A 664 116.374 -2.712 -9.052 1.00 0.00 H new ATOM 0 HE21 GLN A 664 114.237 -1.861 -10.381 1.00 0.00 H new ATOM 0 HE22 GLN A 664 114.513 -1.832 -12.126 1.00 0.00 H new ATOM 409 N ASP A 665 115.843 2.316 -7.309 1.00 0.00 N ATOM 410 CA ASP A 665 115.036 3.505 -7.065 1.00 0.00 C ATOM 411 C ASP A 665 115.915 4.738 -6.887 1.00 0.00 C ATOM 412 O ASP A 665 115.856 5.675 -7.682 1.00 0.00 O ATOM 413 CB ASP A 665 114.160 3.306 -5.827 1.00 0.00 C ATOM 414 CG ASP A 665 112.794 3.948 -5.974 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.732 5.190 -6.083 1.00 0.00 O1- ATOM 416 OD2 ASP A 665 111.788 3.210 -5.981 1.00 0.00 O ATOM 0 H ASP A 665 116.201 1.869 -6.465 1.00 0.00 H new ATOM 0 HA ASP A 665 114.397 3.662 -7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.038 2.239 -5.639 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.664 3.727 -4.957 1.00 0.00 H new ATOM 421 N VAL A 666 116.730 4.731 -5.835 1.00 0.00 N ATOM 422 CA VAL A 666 117.619 5.852 -5.552 1.00 0.00 C ATOM 423 C VAL A 666 118.816 5.861 -6.498 1.00 0.00 C ATOM 424 O VAL A 666 118.940 6.741 -7.349 1.00 0.00 O ATOM 425 CB VAL A 666 118.127 5.812 -4.098 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.896 7.082 -3.765 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.968 5.615 -3.134 1.00 0.00 C ATOM 0 H VAL A 666 116.792 3.963 -5.167 1.00 0.00 H new ATOM 0 HA VAL A 666 117.037 6.761 -5.701 1.00 0.00 H new ATOM 0 HB VAL A 666 118.806 4.966 -3.993 1.00 0.00 H new ATOM 0 HG11 VAL A 666 119.247 7.035 -2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.751 7.176 -4.435 1.00 0.00 H new ATOM 0 HG13 VAL A 666 118.242 7.946 -3.887 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.345 5.589 -2.112 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.263 6.439 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.464 4.675 -3.358 1.00 0.00 H new ATOM 437 N GLY A 667 119.696 4.876 -6.344 1.00 0.00 N ATOM 438 CA GLY A 667 120.871 4.791 -7.191 1.00 0.00 C ATOM 439 C GLY A 667 122.103 4.339 -6.432 1.00 0.00 C ATOM 440 O GLY A 667 122.046 3.393 -5.647 1.00 0.00 O ATOM 0 H GLY A 667 119.616 4.135 -5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.676 4.096 -8.008 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.062 5.766 -7.640 1.00 0.00 H new ATOM 444 N LEU A 668 123.222 5.017 -6.667 1.00 0.00 N ATOM 445 CA LEU A 668 124.475 4.679 -6.002 1.00 0.00 C ATOM 446 C LEU A 668 125.055 5.893 -5.281 1.00 0.00 C ATOM 447 O LEU A 668 126.272 6.034 -5.163 1.00 0.00 O ATOM 448 CB LEU A 668 125.487 4.142 -7.015 1.00 0.00 C ATOM 449 CG LEU A 668 125.315 2.669 -7.384 1.00 0.00 C ATOM 450 CD1 LEU A 668 124.334 2.518 -8.535 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.659 2.050 -7.741 1.00 0.00 C ATOM 0 H LEU A 668 123.286 5.804 -7.313 1.00 0.00 H new ATOM 0 HA LEU A 668 124.266 3.906 -5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.419 4.739 -7.925 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.490 4.285 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 668 124.912 2.142 -6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 668 124.224 1.462 -8.784 1.00 0.00 H new ATOM 0 HD12 LEU A 668 123.366 2.925 -8.243 1.00 0.00 H new ATOM 0 HD13 LEU A 668 124.707 3.059 -9.405 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.519 1.001 -8.001 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.090 2.580 -8.590 1.00 0.00 H new ATOM 0 HD23 LEU A 668 127.332 2.125 -6.887 1.00 0.00 H new ATOM 463 N TYR A 669 124.177 6.768 -4.804 1.00 0.00 N ATOM 464 CA TYR A 669 124.604 7.970 -4.096 1.00 0.00 C ATOM 465 C TYR A 669 123.737 8.213 -2.862 1.00 0.00 C ATOM 466 O TYR A 669 123.004 9.199 -2.792 1.00 0.00 O ATOM 467 CB TYR A 669 124.545 9.182 -5.027 1.00 0.00 C ATOM 468 CG TYR A 669 125.817 9.406 -5.813 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.224 8.502 -6.786 1.00 0.00 C ATOM 470 CD2 TYR A 669 126.613 10.520 -5.579 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.387 8.703 -7.506 1.00 0.00 C ATOM 472 CE2 TYR A 669 127.776 10.729 -6.294 1.00 0.00 C ATOM 473 CZ TYR A 669 128.160 9.817 -7.255 1.00 0.00 C ATOM 474 OH TYR A 669 129.318 10.020 -7.969 1.00 0.00 O ATOM 0 H TYR A 669 123.166 6.668 -4.894 1.00 0.00 H new ATOM 0 HA TYR A 669 125.633 7.824 -3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.716 9.055 -5.723 1.00 0.00 H new ATOM 0 HB3 TYR A 669 124.331 10.073 -4.436 1.00 0.00 H new ATOM 0 HD1 TYR A 669 125.622 7.627 -6.983 1.00 0.00 H new ATOM 0 HD2 TYR A 669 126.317 11.235 -4.825 1.00 0.00 H new ATOM 0 HE1 TYR A 669 127.688 7.992 -8.261 1.00 0.00 H new ATOM 0 HE2 TYR A 669 128.382 11.602 -6.102 1.00 0.00 H new ATOM 0 HH TYR A 669 129.744 10.851 -7.671 1.00 0.00 H new ATOM 484 N PRO A 670 123.812 7.312 -1.867 1.00 0.00 N ATOM 485 CA PRO A 670 123.031 7.433 -0.633 1.00 0.00 C ATOM 486 C PRO A 670 123.549 8.546 0.273 1.00 0.00 C ATOM 487 O PRO A 670 124.662 9.038 0.093 1.00 0.00 O ATOM 488 CB PRO A 670 123.216 6.070 0.037 1.00 0.00 C ATOM 489 CG PRO A 670 124.530 5.580 -0.464 1.00 0.00 C ATOM 490 CD PRO A 670 124.663 6.106 -1.868 1.00 0.00 C ATOM 0 HA PRO A 670 121.990 7.689 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.214 6.159 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.410 5.385 -0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.345 5.938 0.165 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.571 4.491 -0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.698 6.346 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.324 5.376 -2.604 1.00 0.00 H new ATOM 498 N ASP A 671 122.733 8.937 1.247 1.00 0.00 N ATOM 499 CA ASP A 671 123.110 9.993 2.181 1.00 0.00 C ATOM 500 C ASP A 671 123.229 9.446 3.599 1.00 0.00 C ATOM 501 O ASP A 671 122.988 8.263 3.842 1.00 0.00 O ATOM 502 CB ASP A 671 122.084 11.127 2.143 1.00 0.00 C ATOM 503 CG ASP A 671 122.731 12.494 2.237 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.212 12.996 1.199 1.00 0.00 O ATOM 505 OD2 ASP A 671 122.755 13.064 3.348 1.00 0.00 O1- ATOM 0 H ASP A 671 121.808 8.539 1.410 1.00 0.00 H new ATOM 0 HA ASP A 671 124.082 10.383 1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.509 11.063 1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.380 11.004 2.966 1.00 0.00 H new ATOM 510 N GLU A 672 123.602 10.314 4.535 1.00 0.00 N ATOM 511 CA GLU A 672 123.752 9.917 5.929 1.00 0.00 C ATOM 512 C GLU A 672 122.447 9.346 6.478 1.00 0.00 C ATOM 513 O GLU A 672 122.455 8.484 7.357 1.00 0.00 O ATOM 514 CB GLU A 672 124.197 11.110 6.778 1.00 0.00 C ATOM 515 CG GLU A 672 125.706 11.218 6.931 1.00 0.00 C ATOM 516 CD GLU A 672 126.206 12.644 6.803 1.00 0.00 C ATOM 517 OE1 GLU A 672 125.966 13.264 5.746 1.00 0.00 O ATOM 518 OE2 GLU A 672 126.837 13.140 7.761 1.00 0.00 O1- ATOM 0 H GLU A 672 123.806 11.297 4.352 1.00 0.00 H new ATOM 0 HA GLU A 672 124.516 9.141 5.977 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.819 12.028 6.327 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.745 11.031 7.766 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.998 10.821 7.903 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.189 10.599 6.175 1.00 0.00 H new ATOM 525 N GLU A 673 121.328 9.834 5.953 1.00 0.00 N ATOM 526 CA GLU A 673 120.015 9.374 6.388 1.00 0.00 C ATOM 527 C GLU A 673 119.670 8.031 5.752 1.00 0.00 C ATOM 528 O GLU A 673 119.056 7.171 6.384 1.00 0.00 O ATOM 529 CB GLU A 673 118.946 10.408 6.035 1.00 0.00 C ATOM 530 CG GLU A 673 117.590 10.119 6.659 1.00 0.00 C ATOM 531 CD GLU A 673 116.899 11.372 7.158 1.00 0.00 C ATOM 532 OE1 GLU A 673 117.344 11.927 8.184 1.00 0.00 O ATOM 533 OE2 GLU A 673 115.913 11.800 6.521 1.00 0.00 O1- ATOM 0 H GLU A 673 121.305 10.548 5.225 1.00 0.00 H new ATOM 0 HA GLU A 673 120.043 9.246 7.470 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.283 11.392 6.359 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.836 10.450 4.951 1.00 0.00 H new ATOM 0 HG2 GLU A 673 116.954 9.626 5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 673 117.717 9.424 7.489 1.00 0.00 H new ATOM 540 N ALA A 674 120.069 7.858 4.495 1.00 0.00 N ATOM 541 CA ALA A 674 119.802 6.621 3.772 1.00 0.00 C ATOM 542 C ALA A 674 120.518 5.440 4.419 1.00 0.00 C ATOM 543 O ALA A 674 119.962 4.347 4.526 1.00 0.00 O ATOM 544 CB ALA A 674 120.222 6.760 2.315 1.00 0.00 C ATOM 0 H ALA A 674 120.578 8.559 3.957 1.00 0.00 H new ATOM 0 HA ALA A 674 118.730 6.430 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 674 120.017 5.829 1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.662 7.572 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.288 6.979 2.263 1.00 0.00 H new ATOM 550 N ILE A 675 121.755 5.668 4.849 1.00 0.00 N ATOM 551 CA ILE A 675 122.546 4.623 5.487 1.00 0.00 C ATOM 552 C ILE A 675 122.043 4.336 6.898 1.00 0.00 C ATOM 553 O ILE A 675 122.119 3.204 7.375 1.00 0.00 O ATOM 554 CB ILE A 675 124.037 5.010 5.555 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.534 5.454 4.178 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.867 3.842 6.071 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.923 6.051 4.200 1.00 0.00 C ATOM 0 H ILE A 675 122.231 6.567 4.767 1.00 0.00 H new ATOM 0 HA ILE A 675 122.437 3.727 4.876 1.00 0.00 H new ATOM 0 HB ILE A 675 124.148 5.844 6.248 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.526 4.597 3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.839 6.187 3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.917 4.132 6.113 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.527 3.567 7.069 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.752 2.990 5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.210 6.343 3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.932 6.928 4.847 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.630 5.313 4.579 1.00 0.00 H new ATOM 569 N GLN A 676 121.527 5.367 7.559 1.00 0.00 N ATOM 570 CA GLN A 676 121.011 5.222 8.915 1.00 0.00 C ATOM 571 C GLN A 676 119.672 4.492 8.913 1.00 0.00 C ATOM 572 O GLN A 676 119.432 3.613 9.741 1.00 0.00 O ATOM 573 CB GLN A 676 120.857 6.596 9.572 1.00 0.00 C ATOM 574 CG GLN A 676 121.279 6.622 11.033 1.00 0.00 C ATOM 575 CD GLN A 676 122.686 7.157 11.223 1.00 0.00 C ATOM 576 OE1 GLN A 676 123.640 6.646 10.637 1.00 0.00 O ATOM 577 NE2 GLN A 676 122.819 8.190 12.045 1.00 0.00 N ATOM 0 H GLN A 676 121.455 6.311 7.178 1.00 0.00 H new ATOM 0 HA GLN A 676 121.724 4.630 9.488 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.451 7.323 9.018 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.816 6.911 9.497 1.00 0.00 H new ATOM 0 HG2 GLN A 676 120.580 7.238 11.599 1.00 0.00 H new ATOM 0 HG3 GLN A 676 121.219 5.614 11.443 1.00 0.00 H new ATOM 0 HE21 GLN A 676 121.999 8.581 12.509 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.741 8.593 12.213 1.00 0.00 H new ATOM 586 N THR A 677 118.802 4.862 7.979 1.00 0.00 N ATOM 587 CA THR A 677 117.488 4.242 7.869 1.00 0.00 C ATOM 588 C THR A 677 117.605 2.775 7.468 1.00 0.00 C ATOM 589 O THR A 677 116.830 1.933 7.923 1.00 0.00 O ATOM 590 CB THR A 677 116.604 4.974 6.843 1.00 0.00 C ATOM 591 OG1 THR A 677 116.596 6.380 7.117 1.00 0.00 O ATOM 592 CG2 THR A 677 115.182 4.436 6.876 1.00 0.00 C ATOM 0 H THR A 677 118.984 5.589 7.287 1.00 0.00 H new ATOM 0 HA THR A 677 117.023 4.312 8.852 1.00 0.00 H new ATOM 0 HB THR A 677 117.018 4.802 5.849 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.454 6.770 6.850 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.575 4.967 6.143 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.190 3.372 6.638 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.761 4.582 7.871 1.00 0.00 H new ATOM 600 N LEU A 678 118.578 2.476 6.613 1.00 0.00 N ATOM 601 CA LEU A 678 118.796 1.111 6.151 1.00 0.00 C ATOM 602 C LEU A 678 119.459 0.269 7.236 1.00 0.00 C ATOM 603 O LEU A 678 119.145 -0.910 7.400 1.00 0.00 O ATOM 604 CB LEU A 678 119.658 1.110 4.886 1.00 0.00 C ATOM 605 CG LEU A 678 118.885 0.960 3.576 1.00 0.00 C ATOM 606 CD1 LEU A 678 118.282 2.291 3.156 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.790 0.414 2.481 1.00 0.00 C ATOM 0 H LEU A 678 119.228 3.161 6.227 1.00 0.00 H new ATOM 0 HA LEU A 678 117.826 0.672 5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.225 2.040 4.851 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.381 0.298 4.958 1.00 0.00 H new ATOM 0 HG LEU A 678 118.073 0.251 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 678 117.736 2.164 2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 678 117.600 2.642 3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 678 119.078 3.022 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.222 0.314 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.624 1.098 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 678 120.173 -0.562 2.779 1.00 0.00 H new ATOM 619 N SER A 679 120.377 0.883 7.976 1.00 0.00 N ATOM 620 CA SER A 679 121.085 0.188 9.046 1.00 0.00 C ATOM 621 C SER A 679 120.109 -0.348 10.088 1.00 0.00 C ATOM 622 O SER A 679 120.355 -1.381 10.710 1.00 0.00 O ATOM 623 CB SER A 679 122.094 1.127 9.710 1.00 0.00 C ATOM 624 OG SER A 679 122.617 0.558 10.899 1.00 0.00 O ATOM 0 H SER A 679 120.648 1.859 7.855 1.00 0.00 H new ATOM 0 HA SER A 679 121.617 -0.656 8.607 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.908 1.340 9.017 1.00 0.00 H new ATOM 0 HB3 SER A 679 121.614 2.078 9.939 1.00 0.00 H new ATOM 0 HG SER A 679 122.932 -0.352 10.715 1.00 0.00 H new ATOM 630 N ALA A 680 119.001 0.362 10.276 1.00 0.00 N ATOM 631 CA ALA A 680 117.989 -0.041 11.244 1.00 0.00 C ATOM 632 C ALA A 680 116.980 -0.998 10.619 1.00 0.00 C ATOM 633 O ALA A 680 116.469 -1.900 11.285 1.00 0.00 O ATOM 634 CB ALA A 680 117.281 1.182 11.808 1.00 0.00 C ATOM 0 H ALA A 680 118.782 1.220 9.770 1.00 0.00 H new ATOM 0 HA ALA A 680 118.490 -0.565 12.058 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.528 0.866 12.530 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.008 1.828 12.301 1.00 0.00 H new ATOM 0 HB3 ALA A 680 116.800 1.730 10.998 1.00 0.00 H new ATOM 640 N GLN A 681 116.693 -0.795 9.337 1.00 0.00 N ATOM 641 CA GLN A 681 115.742 -1.642 8.624 1.00 0.00 C ATOM 642 C GLN A 681 116.367 -2.988 8.271 1.00 0.00 C ATOM 643 O GLN A 681 115.692 -4.018 8.278 1.00 0.00 O ATOM 644 CB GLN A 681 115.260 -0.942 7.352 1.00 0.00 C ATOM 645 CG GLN A 681 113.932 -1.468 6.835 1.00 0.00 C ATOM 646 CD GLN A 681 113.828 -1.405 5.323 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.015 -2.408 4.634 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.530 -0.222 4.800 1.00 0.00 N ATOM 0 H GLN A 681 117.104 -0.053 8.771 1.00 0.00 H new ATOM 0 HA GLN A 681 114.890 -1.820 9.280 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.167 0.126 7.548 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.015 -1.059 6.575 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.802 -2.500 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.120 -0.890 7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.383 0.583 5.409 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.448 -0.118 3.789 1.00 0.00 H new ATOM 657 N LEU A 682 117.660 -2.973 7.961 1.00 0.00 N ATOM 658 CA LEU A 682 118.376 -4.193 7.604 1.00 0.00 C ATOM 659 C LEU A 682 119.057 -4.813 8.825 1.00 0.00 C ATOM 660 O LEU A 682 119.497 -5.961 8.781 1.00 0.00 O ATOM 661 CB LEU A 682 119.416 -3.902 6.521 1.00 0.00 C ATOM 662 CG LEU A 682 118.891 -3.962 5.086 1.00 0.00 C ATOM 663 CD1 LEU A 682 118.378 -2.597 4.650 1.00 0.00 C ATOM 664 CD2 LEU A 682 119.979 -4.452 4.141 1.00 0.00 C ATOM 0 H LEU A 682 118.233 -2.129 7.950 1.00 0.00 H new ATOM 0 HA LEU A 682 117.647 -4.906 7.219 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.834 -2.911 6.697 1.00 0.00 H new ATOM 0 HB3 LEU A 682 120.233 -4.616 6.623 1.00 0.00 H new ATOM 0 HG LEU A 682 118.062 -4.668 5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 682 118.008 -2.657 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 682 117.569 -2.284 5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 682 119.189 -1.870 4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 682 119.588 -4.489 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 682 120.828 -3.770 4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 682 120.301 -5.449 4.442 1.00 0.00 H new ATOM 676 N ASP A 683 119.144 -4.049 9.910 1.00 0.00 N ATOM 677 CA ASP A 683 119.774 -4.530 11.136 1.00 0.00 C ATOM 678 C ASP A 683 121.253 -4.827 10.905 1.00 0.00 C ATOM 679 O ASP A 683 121.784 -5.817 11.407 1.00 0.00 O ATOM 680 CB ASP A 683 119.061 -5.783 11.648 1.00 0.00 C ATOM 681 CG ASP A 683 117.923 -5.455 12.594 1.00 0.00 C ATOM 682 OD1 ASP A 683 117.005 -4.713 12.185 1.00 0.00 O ATOM 683 OD2 ASP A 683 117.949 -5.943 13.744 1.00 0.00 O1- ATOM 0 H ASP A 683 118.787 -3.095 9.966 1.00 0.00 H new ATOM 0 HA ASP A 683 119.692 -3.746 11.889 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.674 -6.349 10.801 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.780 -6.424 12.158 1.00 0.00 H new ATOM 688 N LEU A 684 121.911 -3.960 10.141 1.00 0.00 N ATOM 689 CA LEU A 684 123.329 -4.126 9.843 1.00 0.00 C ATOM 690 C LEU A 684 124.105 -2.851 10.166 1.00 0.00 C ATOM 691 O LEU A 684 123.572 -1.746 10.055 1.00 0.00 O ATOM 692 CB LEU A 684 123.522 -4.494 8.371 1.00 0.00 C ATOM 693 CG LEU A 684 123.392 -5.985 8.053 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.338 -6.206 6.550 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.548 -6.761 8.667 1.00 0.00 C ATOM 0 H LEU A 684 121.485 -3.136 9.717 1.00 0.00 H new ATOM 0 HA LEU A 684 123.714 -4.933 10.466 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.791 -3.946 7.777 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.508 -4.155 8.054 1.00 0.00 H new ATOM 0 HG LEU A 684 122.462 -6.352 8.487 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.246 -7.272 6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.478 -5.680 6.135 1.00 0.00 H new ATOM 0 HD13 LEU A 684 124.251 -5.825 6.093 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.441 -7.820 8.432 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.490 -6.392 8.261 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.542 -6.627 9.749 1.00 0.00 H new ATOM 707 N PRO A 685 125.379 -2.986 10.575 1.00 0.00 N ATOM 708 CA PRO A 685 126.223 -1.837 10.914 1.00 0.00 C ATOM 709 C PRO A 685 126.240 -0.786 9.812 1.00 0.00 C ATOM 710 O PRO A 685 125.680 -0.990 8.735 1.00 0.00 O ATOM 711 CB PRO A 685 127.613 -2.455 11.086 1.00 0.00 C ATOM 712 CG PRO A 685 127.354 -3.874 11.456 1.00 0.00 C ATOM 713 CD PRO A 685 126.093 -4.267 10.738 1.00 0.00 C ATOM 0 HA PRO A 685 125.862 -1.314 11.800 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.194 -2.386 10.166 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.181 -1.941 11.861 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.186 -4.512 11.160 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.238 -3.981 12.535 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.307 -4.733 9.776 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.508 -4.982 11.316 1.00 0.00 H new ATOM 721 N LYS A 686 126.885 0.343 10.086 1.00 0.00 N ATOM 722 CA LYS A 686 126.975 1.428 9.117 1.00 0.00 C ATOM 723 C LYS A 686 128.083 1.162 8.102 1.00 0.00 C ATOM 724 O LYS A 686 127.889 1.330 6.899 1.00 0.00 O ATOM 725 CB LYS A 686 127.227 2.759 9.830 1.00 0.00 C ATOM 726 CG LYS A 686 125.960 3.557 10.094 1.00 0.00 C ATOM 727 CD LYS A 686 126.277 4.992 10.483 1.00 0.00 C ATOM 728 CE LYS A 686 126.400 5.886 9.259 1.00 0.00 C ATOM 729 NZ LYS A 686 127.310 7.039 9.502 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.354 0.530 10.972 1.00 0.00 H new ATOM 0 HA LYS A 686 126.026 1.484 8.584 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.728 2.565 10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.907 3.361 9.228 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.332 3.551 9.203 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.388 3.081 10.890 1.00 0.00 H new ATOM 0 HD2 LYS A 686 125.494 5.374 11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 686 127.207 5.019 11.050 1.00 0.00 H new ATOM 0 HE2 LYS A 686 126.772 5.301 8.418 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.413 6.255 8.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 127.367 7.624 8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 126.942 7.612 10.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 128.258 6.688 9.745 1.00 0.00 H new ATOM 743 N TYR A 687 129.244 0.747 8.597 1.00 0.00 N ATOM 744 CA TYR A 687 130.384 0.458 7.734 1.00 0.00 C ATOM 745 C TYR A 687 130.036 -0.623 6.714 1.00 0.00 C ATOM 746 O TYR A 687 130.557 -0.627 5.598 1.00 0.00 O ATOM 747 CB TYR A 687 131.589 0.020 8.571 1.00 0.00 C ATOM 748 CG TYR A 687 131.391 -1.303 9.278 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.527 -2.504 8.595 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.069 -1.348 10.630 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.348 -3.714 9.237 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.889 -2.554 11.280 1.00 0.00 C ATOM 753 CZ TYR A 687 131.029 -3.734 10.579 1.00 0.00 C ATOM 754 OH TYR A 687 130.851 -4.938 11.224 1.00 0.00 O ATOM 0 H TYR A 687 129.421 0.603 9.591 1.00 0.00 H new ATOM 0 HA TYR A 687 130.639 1.371 7.195 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.463 -0.052 7.924 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.804 0.789 9.313 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.777 -2.492 7.544 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.958 -0.426 11.181 1.00 0.00 H new ATOM 0 HE1 TYR A 687 131.457 -4.639 8.691 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.640 -2.573 12.331 1.00 0.00 H new ATOM 0 HH TYR A 687 130.632 -4.776 12.165 1.00 0.00 H new ATOM 764 N THR A 688 129.154 -1.538 7.105 1.00 0.00 N ATOM 765 CA THR A 688 128.739 -2.623 6.225 1.00 0.00 C ATOM 766 C THR A 688 128.110 -2.083 4.944 1.00 0.00 C ATOM 767 O THR A 688 128.370 -2.590 3.853 1.00 0.00 O ATOM 768 CB THR A 688 127.732 -3.556 6.922 1.00 0.00 C ATOM 769 OG1 THR A 688 128.041 -3.658 8.317 1.00 0.00 O ATOM 770 CG2 THR A 688 127.749 -4.940 6.292 1.00 0.00 C ATOM 0 H THR A 688 128.714 -1.549 8.025 1.00 0.00 H new ATOM 0 HA THR A 688 129.637 -3.189 5.976 1.00 0.00 H new ATOM 0 HB THR A 688 126.735 -3.131 6.801 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.014 -3.667 8.437 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.029 -5.581 6.802 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.483 -4.863 5.238 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.746 -5.370 6.384 1.00 0.00 H new ATOM 778 N ILE A 689 127.284 -1.050 5.086 1.00 0.00 N ATOM 779 CA ILE A 689 126.620 -0.442 3.940 1.00 0.00 C ATOM 780 C ILE A 689 127.603 0.364 3.099 1.00 0.00 C ATOM 781 O ILE A 689 127.493 0.413 1.873 1.00 0.00 O ATOM 782 CB ILE A 689 125.465 0.478 4.383 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.536 -0.262 5.347 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.690 0.980 3.175 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.693 0.659 6.202 1.00 0.00 C ATOM 0 H ILE A 689 127.060 -0.618 5.982 1.00 0.00 H new ATOM 0 HA ILE A 689 126.216 -1.257 3.340 1.00 0.00 H new ATOM 0 HB ILE A 689 125.887 1.339 4.901 1.00 0.00 H new ATOM 0 HG12 ILE A 689 123.878 -0.916 4.775 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.134 -0.901 5.997 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.879 1.628 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.358 1.541 2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 689 124.277 0.132 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.059 0.065 6.861 1.00 0.00 H new ATOM 0 HD12 ILE A 689 124.344 1.296 6.801 1.00 0.00 H new ATOM 0 HD13 ILE A 689 123.068 1.280 5.561 1.00 0.00 H new ATOM 797 N ILE A 690 128.567 0.993 3.763 1.00 0.00 N ATOM 798 CA ILE A 690 129.571 1.796 3.076 1.00 0.00 C ATOM 799 C ILE A 690 130.487 0.916 2.232 1.00 0.00 C ATOM 800 O ILE A 690 130.998 1.346 1.196 1.00 0.00 O ATOM 801 CB ILE A 690 130.424 2.606 4.072 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.524 3.413 5.008 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.383 3.525 3.329 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.268 4.045 6.165 1.00 0.00 C ATOM 0 H ILE A 690 128.674 0.962 4.777 1.00 0.00 H new ATOM 0 HA ILE A 690 129.036 2.489 2.427 1.00 0.00 H new ATOM 0 HB ILE A 690 131.012 1.910 4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 690 129.027 4.196 4.435 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.744 2.761 5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.977 4.089 4.048 1.00 0.00 H new ATOM 0 HG22 ILE A 690 132.044 2.929 2.700 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.815 4.216 2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.567 4.602 6.787 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.743 3.266 6.761 1.00 0.00 H new ATOM 0 HD13 ILE A 690 131.030 4.723 5.781 1.00 0.00 H new ATOM 816 N LYS A 691 130.691 -0.318 2.680 1.00 0.00 N ATOM 817 CA LYS A 691 131.545 -1.259 1.965 1.00 0.00 C ATOM 818 C LYS A 691 130.782 -1.924 0.824 1.00 0.00 C ATOM 819 O LYS A 691 131.360 -2.268 -0.207 1.00 0.00 O ATOM 820 CB LYS A 691 132.081 -2.323 2.926 1.00 0.00 C ATOM 821 CG LYS A 691 133.518 -2.731 2.643 1.00 0.00 C ATOM 822 CD LYS A 691 134.254 -3.102 3.922 1.00 0.00 C ATOM 823 CE LYS A 691 135.322 -4.152 3.664 1.00 0.00 C ATOM 824 NZ LYS A 691 136.003 -4.575 4.920 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.277 -0.690 3.535 1.00 0.00 H new ATOM 0 HA LYS A 691 132.384 -0.705 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 691 132.014 -1.946 3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.444 -3.206 2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.529 -3.578 1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 691 134.039 -1.912 2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.714 -2.211 4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 691 133.542 -3.478 4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 691 134.869 -5.021 3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 691 136.060 -3.755 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 136.724 -5.292 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 136.458 -3.751 5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 135.303 -4.978 5.576 1.00 0.00 H new ATOM 838 N PHE A 692 129.478 -2.101 1.017 1.00 0.00 N ATOM 839 CA PHE A 692 128.633 -2.722 0.005 1.00 0.00 C ATOM 840 C PHE A 692 128.401 -1.774 -1.167 1.00 0.00 C ATOM 841 O PHE A 692 128.562 -2.154 -2.327 1.00 0.00 O ATOM 842 CB PHE A 692 127.291 -3.134 0.615 1.00 0.00 C ATOM 843 CG PHE A 692 126.425 -3.928 -0.322 1.00 0.00 C ATOM 844 CD1 PHE A 692 125.621 -3.290 -1.253 1.00 0.00 C ATOM 845 CD2 PHE A 692 126.416 -5.313 -0.271 1.00 0.00 C ATOM 846 CE1 PHE A 692 124.823 -4.019 -2.113 1.00 0.00 C ATOM 847 CE2 PHE A 692 125.620 -6.047 -1.129 1.00 0.00 C ATOM 848 CZ PHE A 692 124.821 -5.399 -2.052 1.00 0.00 C ATOM 0 H PHE A 692 128.985 -1.823 1.865 1.00 0.00 H new ATOM 0 HA PHE A 692 129.145 -3.610 -0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.475 -3.723 1.514 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.752 -2.239 0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 692 125.618 -2.211 -1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 692 127.039 -5.825 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 692 124.200 -3.510 -2.834 1.00 0.00 H new ATOM 0 HE2 PHE A 692 125.622 -7.126 -1.079 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.197 -5.970 -2.724 1.00 0.00 H new ATOM 858 N PHE A 693 128.025 -0.538 -0.855 1.00 0.00 N ATOM 859 CA PHE A 693 127.771 0.466 -1.882 1.00 0.00 C ATOM 860 C PHE A 693 129.052 0.808 -2.637 1.00 0.00 C ATOM 861 O PHE A 693 129.061 0.874 -3.866 1.00 0.00 O ATOM 862 CB PHE A 693 127.184 1.731 -1.253 1.00 0.00 C ATOM 863 CG PHE A 693 125.683 1.719 -1.175 1.00 0.00 C ATOM 864 CD1 PHE A 693 125.036 1.096 -0.119 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.921 2.330 -2.158 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.657 1.084 -0.045 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.541 2.321 -2.088 1.00 0.00 C ATOM 868 CZ PHE A 693 122.908 1.696 -1.030 1.00 0.00 C ATOM 0 H PHE A 693 127.889 -0.208 0.100 1.00 0.00 H new ATOM 0 HA PHE A 693 127.052 0.052 -2.590 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.591 1.851 -0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.503 2.597 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.617 0.615 0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.411 2.818 -2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 693 123.165 0.596 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.958 2.802 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.829 1.686 -0.974 1.00 0.00 H new ATOM 878 N GLN A 694 130.132 1.024 -1.892 1.00 0.00 N ATOM 879 CA GLN A 694 131.419 1.359 -2.491 1.00 0.00 C ATOM 880 C GLN A 694 131.894 0.244 -3.416 1.00 0.00 C ATOM 881 O GLN A 694 132.470 0.504 -4.473 1.00 0.00 O ATOM 882 CB GLN A 694 132.461 1.615 -1.402 1.00 0.00 C ATOM 883 CG GLN A 694 133.692 2.354 -1.900 1.00 0.00 C ATOM 884 CD GLN A 694 134.475 3.004 -0.776 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.657 2.418 0.290 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.943 4.225 -1.010 1.00 0.00 N ATOM 0 H GLN A 694 130.141 0.973 -0.873 1.00 0.00 H new ATOM 0 HA GLN A 694 131.292 2.266 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.001 2.192 -0.599 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.769 0.661 -0.974 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.339 1.657 -2.433 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.388 3.118 -2.616 1.00 0.00 H new ATOM 0 HE21 GLN A 694 134.769 4.674 -1.909 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.477 4.713 -0.291 1.00 0.00 H new ATOM 895 N ASN A 695 131.650 -0.998 -3.012 1.00 0.00 N ATOM 896 CA ASN A 695 132.053 -2.153 -3.804 1.00 0.00 C ATOM 897 C ASN A 695 131.180 -2.291 -5.048 1.00 0.00 C ATOM 898 O ASN A 695 131.635 -2.761 -6.089 1.00 0.00 O ATOM 899 CB ASN A 695 131.969 -3.428 -2.963 1.00 0.00 C ATOM 900 CG ASN A 695 133.278 -3.746 -2.264 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.153 -2.890 -2.143 1.00 0.00 O ATOM 902 ND2 ASN A 695 133.415 -4.984 -1.802 1.00 0.00 N ATOM 0 H ASN A 695 131.175 -1.230 -2.140 1.00 0.00 H new ATOM 0 HA ASN A 695 133.085 -2.003 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.180 -3.318 -2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.689 -4.265 -3.603 1.00 0.00 H new ATOM 0 HD21 ASN A 695 134.273 -5.258 -1.324 1.00 0.00 H new ATOM 0 HD22 ASN A 695 132.662 -5.661 -1.926 1.00 0.00 H new ATOM 909 N GLN A 696 129.923 -1.877 -4.930 1.00 0.00 N ATOM 910 CA GLN A 696 128.986 -1.952 -6.044 1.00 0.00 C ATOM 911 C GLN A 696 129.436 -1.061 -7.197 1.00 0.00 C ATOM 912 O GLN A 696 129.313 -1.430 -8.365 1.00 0.00 O ATOM 913 CB GLN A 696 127.583 -1.544 -5.586 1.00 0.00 C ATOM 914 CG GLN A 696 126.741 -2.709 -5.089 1.00 0.00 C ATOM 915 CD GLN A 696 126.325 -3.645 -6.208 1.00 0.00 C ATOM 916 OE1 GLN A 696 127.036 -3.798 -7.202 1.00 0.00 O ATOM 917 NE2 GLN A 696 125.169 -4.279 -6.050 1.00 0.00 N ATOM 0 H GLN A 696 129.530 -1.486 -4.074 1.00 0.00 H new ATOM 0 HA GLN A 696 128.961 -2.984 -6.395 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.671 -0.805 -4.790 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.066 -1.060 -6.415 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.305 -3.268 -4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 696 125.851 -2.324 -4.592 1.00 0.00 H new ATOM 0 HE21 GLN A 696 124.612 -4.122 -5.210 1.00 0.00 H new ATOM 0 HE22 GLN A 696 124.838 -4.923 -6.769 1.00 0.00 H new ATOM 926 N ARG A 697 129.957 0.115 -6.860 1.00 0.00 N ATOM 927 CA ARG A 697 130.426 1.061 -7.866 1.00 0.00 C ATOM 928 C ARG A 697 131.535 0.448 -8.717 1.00 0.00 C ATOM 929 O ARG A 697 131.631 0.715 -9.914 1.00 0.00 O ATOM 930 CB ARG A 697 130.928 2.341 -7.196 1.00 0.00 C ATOM 931 CG ARG A 697 129.893 3.009 -6.307 1.00 0.00 C ATOM 932 CD ARG A 697 130.077 4.519 -6.271 1.00 0.00 C ATOM 933 NE ARG A 697 130.684 4.966 -5.021 1.00 0.00 N ATOM 934 CZ ARG A 697 131.995 4.955 -4.785 1.00 0.00 C ATOM 935 NH1 ARG A 697 132.841 4.512 -5.707 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 132.462 5.387 -3.621 1.00 0.00 N ATOM 0 H ARG A 697 130.065 0.435 -5.898 1.00 0.00 H new ATOM 0 HA ARG A 697 129.587 1.305 -8.518 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.810 2.107 -6.600 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.242 3.045 -7.966 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.893 2.772 -6.670 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.968 2.608 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 697 130.702 4.828 -7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 697 129.110 5.005 -6.399 1.00 0.00 H new ATOM 0 HE ARG A 697 130.067 5.307 -4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 697 132.489 4.177 -6.604 1.00 0.00 H new ATOM 0 HH12 ARG A 697 133.843 4.507 -5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 697 131.817 5.727 -2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 697 133.466 5.379 -3.439 1.00 0.00 H new