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= 0.0224 K(o=-1.4,f=-4.1) USER MOD Set 1.2: A 686 LYS NZ :NH3+ 176:sc= -1.43 (180deg=-1.76) USER MOD Single : A 652 SER OG : rot 180:sc= 0 USER MOD Single : A 660 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 677 THR OG1 : rot 81:sc= 0.432 USER MOD Single : A 679 SER OG : rot -57:sc= -0.116 USER MOD Single : A 681 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 687 TYR OH : rot 180:sc= -0.396 USER MOD Single : A 688 THR OG1 : rot 1:sc= 0.11 USER MOD Single : A 691 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0348) USER MOD Single : A 694 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 695 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.3!) USER MOD Single : A 696 GLN : amide:sc= 0.239 K(o=0.24,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.627 -10.129 5.260 1.00 0.00 N ATOM 191 CA ILE A 651 124.462 -9.707 4.493 1.00 0.00 C ATOM 192 C ILE A 651 123.786 -10.899 3.822 1.00 0.00 C ATOM 193 O ILE A 651 124.388 -11.578 2.989 1.00 0.00 O ATOM 194 CB ILE A 651 124.840 -8.672 3.415 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.681 -7.550 4.026 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.589 -8.107 2.761 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.476 -6.766 3.006 1.00 0.00 C ATOM 0 HA ILE A 651 123.770 -9.247 5.198 1.00 0.00 H new ATOM 0 HB ILE A 651 125.434 -9.169 2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.024 -6.867 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.366 -7.978 4.758 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.873 -7.378 2.002 1.00 0.00 H new ATOM 0 HG22 ILE A 651 123.026 -8.915 2.295 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.971 -7.622 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 651 127.048 -5.987 3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 651 127.158 -7.436 2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.796 -6.308 2.288 1.00 0.00 H new ATOM 209 N SER A 652 122.534 -11.146 4.188 1.00 0.00 N ATOM 210 CA SER A 652 121.776 -12.254 3.622 1.00 0.00 C ATOM 211 C SER A 652 120.996 -11.807 2.389 1.00 0.00 C ATOM 212 O SER A 652 120.927 -10.615 2.085 1.00 0.00 O ATOM 213 CB SER A 652 120.818 -12.830 4.665 1.00 0.00 C ATOM 214 OG SER A 652 121.313 -12.631 5.977 1.00 0.00 O ATOM 0 H SER A 652 122.022 -10.593 4.875 1.00 0.00 H new ATOM 0 HA SER A 652 122.482 -13.028 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.841 -12.357 4.566 1.00 0.00 H new ATOM 0 HB3 SER A 652 120.676 -13.896 4.484 1.00 0.00 H new ATOM 0 HG SER A 652 120.681 -13.007 6.625 1.00 0.00 H new ATOM 220 N VAL A 653 120.409 -12.769 1.685 1.00 0.00 N ATOM 221 CA VAL A 653 119.633 -12.472 0.486 1.00 0.00 C ATOM 222 C VAL A 653 118.494 -11.507 0.795 1.00 0.00 C ATOM 223 O VAL A 653 118.107 -10.696 -0.046 1.00 0.00 O ATOM 224 CB VAL A 653 119.051 -13.758 -0.137 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.363 -13.449 -1.459 1.00 0.00 C ATOM 226 CG2 VAL A 653 120.143 -14.800 -0.326 1.00 0.00 C ATOM 0 H VAL A 653 120.456 -13.760 1.923 1.00 0.00 H new ATOM 0 HA VAL A 653 120.314 -12.008 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 653 118.306 -14.165 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.959 -14.369 -1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.552 -12.740 -1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 653 119.084 -13.016 -2.152 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.715 -15.700 -0.766 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.913 -14.404 -0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 653 120.585 -15.044 0.640 1.00 0.00 H new ATOM 236 N GLU A 654 117.960 -11.599 2.011 1.00 0.00 N ATOM 237 CA GLU A 654 116.867 -10.732 2.433 1.00 0.00 C ATOM 238 C GLU A 654 117.315 -9.275 2.473 1.00 0.00 C ATOM 239 O GLU A 654 116.620 -8.386 1.981 1.00 0.00 O ATOM 240 CB GLU A 654 116.352 -11.159 3.809 1.00 0.00 C ATOM 241 CG GLU A 654 115.683 -12.522 3.812 1.00 0.00 C ATOM 242 CD GLU A 654 114.211 -12.451 3.456 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.853 -11.638 2.577 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 113.418 -13.206 4.054 1.00 0.00 O ATOM 0 H GLU A 654 118.267 -12.265 2.719 1.00 0.00 H new ATOM 0 HA GLU A 654 116.060 -10.825 1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 654 117.185 -11.171 4.512 1.00 0.00 H new ATOM 0 HB3 GLU A 654 115.642 -10.414 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 654 116.193 -13.174 3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 654 115.793 -12.974 4.798 1.00 0.00 H new ATOM 251 N ALA A 655 118.483 -9.037 3.062 1.00 0.00 N ATOM 252 CA ALA A 655 119.025 -7.689 3.167 1.00 0.00 C ATOM 253 C ALA A 655 119.485 -7.177 1.807 1.00 0.00 C ATOM 254 O ALA A 655 119.247 -6.021 1.454 1.00 0.00 O ATOM 255 CB ALA A 655 120.176 -7.659 4.161 1.00 0.00 C ATOM 0 H ALA A 655 119.072 -9.761 3.474 1.00 0.00 H new ATOM 0 HA ALA A 655 118.233 -7.032 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.571 -6.646 4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.819 -7.976 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.964 -8.334 3.826 1.00 0.00 H new ATOM 261 N LEU A 656 120.146 -8.044 1.046 1.00 0.00 N ATOM 262 CA LEU A 656 120.637 -7.679 -0.279 1.00 0.00 C ATOM 263 C LEU A 656 119.479 -7.345 -1.213 1.00 0.00 C ATOM 264 O LEU A 656 119.580 -6.445 -2.047 1.00 0.00 O ATOM 265 CB LEU A 656 121.474 -8.816 -0.868 1.00 0.00 C ATOM 266 CG LEU A 656 122.208 -8.472 -2.167 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.664 -8.905 -2.092 1.00 0.00 C ATOM 268 CD2 LEU A 656 121.519 -9.121 -3.359 1.00 0.00 C ATOM 0 H LEU A 656 120.354 -9.003 1.324 1.00 0.00 H new ATOM 0 HA LEU A 656 121.264 -6.794 -0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 656 122.208 -9.129 -0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.822 -9.670 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 656 122.179 -7.390 -2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 656 124.168 -8.651 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 656 124.154 -8.392 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.716 -9.982 -1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.055 -8.865 -4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 656 121.515 -10.204 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 656 120.493 -8.760 -3.427 1.00 0.00 H new ATOM 280 N GLY A 657 118.379 -8.075 -1.067 1.00 0.00 N ATOM 281 CA GLY A 657 117.216 -7.840 -1.902 1.00 0.00 C ATOM 282 C GLY A 657 116.678 -6.431 -1.760 1.00 0.00 C ATOM 283 O GLY A 657 116.451 -5.743 -2.754 1.00 0.00 O ATOM 0 H GLY A 657 118.272 -8.826 -0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.478 -8.023 -2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.434 -8.553 -1.640 1.00 0.00 H new ATOM 287 N ILE A 658 116.475 -6.001 -0.518 1.00 0.00 N ATOM 288 CA ILE A 658 115.962 -4.664 -0.249 1.00 0.00 C ATOM 289 C ILE A 658 116.932 -3.598 -0.748 1.00 0.00 C ATOM 290 O ILE A 658 116.523 -2.601 -1.345 1.00 0.00 O ATOM 291 CB ILE A 658 115.708 -4.451 1.258 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.823 -5.568 1.812 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.067 -3.092 1.504 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.121 -5.915 3.255 1.00 0.00 C ATOM 0 H ILE A 658 116.658 -6.559 0.316 1.00 0.00 H new ATOM 0 HA ILE A 658 115.016 -4.571 -0.783 1.00 0.00 H new ATOM 0 HB ILE A 658 116.666 -4.478 1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.778 -5.269 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 658 114.950 -6.460 1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.895 -2.959 2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.730 -2.306 1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.116 -3.037 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.456 -6.714 3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.156 -6.245 3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.966 -5.036 3.880 1.00 0.00 H new ATOM 306 N LEU A 659 118.219 -3.818 -0.503 1.00 0.00 N ATOM 307 CA LEU A 659 119.250 -2.878 -0.930 1.00 0.00 C ATOM 308 C LEU A 659 119.271 -2.754 -2.450 1.00 0.00 C ATOM 309 O LEU A 659 119.541 -1.682 -2.991 1.00 0.00 O ATOM 310 CB LEU A 659 120.621 -3.329 -0.424 1.00 0.00 C ATOM 311 CG LEU A 659 120.830 -3.198 1.086 1.00 0.00 C ATOM 312 CD1 LEU A 659 121.870 -4.197 1.569 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.242 -1.778 1.443 1.00 0.00 C ATOM 0 H LEU A 659 118.574 -4.638 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 659 119.018 -1.901 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.771 -4.371 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.389 -2.747 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 659 119.887 -3.418 1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.006 -4.089 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.534 -5.209 1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 659 122.817 -4.009 1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.387 -1.701 2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.173 -1.530 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.462 -1.084 1.131 1.00 0.00 H new ATOM 325 N GLN A 660 118.985 -3.858 -3.132 1.00 0.00 N ATOM 326 CA GLN A 660 118.969 -3.872 -4.590 1.00 0.00 C ATOM 327 C GLN A 660 117.935 -2.891 -5.132 1.00 0.00 C ATOM 328 O GLN A 660 118.186 -2.182 -6.106 1.00 0.00 O ATOM 329 CB GLN A 660 118.669 -5.281 -5.105 1.00 0.00 C ATOM 330 CG GLN A 660 119.901 -6.167 -5.205 1.00 0.00 C ATOM 331 CD GLN A 660 119.684 -7.367 -6.106 1.00 0.00 C ATOM 332 OE1 GLN A 660 118.665 -8.051 -6.015 1.00 0.00 O ATOM 333 NE2 GLN A 660 120.647 -7.629 -6.984 1.00 0.00 N ATOM 0 H GLN A 660 118.761 -4.754 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 660 119.954 -3.566 -4.941 1.00 0.00 H new ATOM 0 HB2 GLN A 660 117.944 -5.754 -4.443 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.203 -5.208 -6.088 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.737 -5.579 -5.584 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.179 -6.511 -4.209 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.475 -7.035 -7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 660 120.558 -8.424 -7.617 1.00 0.00 H new ATOM 342 N SER A 661 116.771 -2.854 -4.491 1.00 0.00 N ATOM 343 CA SER A 661 115.698 -1.958 -4.906 1.00 0.00 C ATOM 344 C SER A 661 116.117 -0.500 -4.755 1.00 0.00 C ATOM 345 O SER A 661 115.747 0.349 -5.565 1.00 0.00 O ATOM 346 CB SER A 661 114.435 -2.225 -4.085 1.00 0.00 C ATOM 347 OG SER A 661 113.630 -3.217 -4.697 1.00 0.00 O ATOM 0 H SER A 661 116.547 -3.434 -3.682 1.00 0.00 H new ATOM 0 HA SER A 661 115.486 -2.149 -5.958 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.711 -2.545 -3.080 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.864 -1.303 -3.980 1.00 0.00 H new ATOM 0 HG SER A 661 112.830 -3.371 -4.152 1.00 0.00 H new ATOM 353 N PHE A 662 116.897 -0.217 -3.715 1.00 0.00 N ATOM 354 CA PHE A 662 117.369 1.140 -3.461 1.00 0.00 C ATOM 355 C PHE A 662 118.199 1.652 -4.634 1.00 0.00 C ATOM 356 O PHE A 662 118.130 2.829 -4.990 1.00 0.00 O ATOM 357 CB PHE A 662 118.198 1.185 -2.177 1.00 0.00 C ATOM 358 CG PHE A 662 118.688 2.561 -1.826 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.767 3.117 -2.495 1.00 0.00 C ATOM 360 CD2 PHE A 662 118.069 3.298 -0.830 1.00 0.00 C ATOM 361 CE1 PHE A 662 120.220 4.383 -2.176 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.518 4.564 -0.506 1.00 0.00 C ATOM 363 CZ PHE A 662 119.595 5.107 -1.179 1.00 0.00 C ATOM 0 H PHE A 662 117.215 -0.908 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 662 116.498 1.785 -3.343 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.597 0.801 -1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.055 0.520 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.259 2.554 -3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.226 2.879 -0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 662 121.061 4.806 -2.705 1.00 0.00 H new ATOM 0 HE2 PHE A 662 118.027 5.129 0.273 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.948 6.096 -0.926 1.00 0.00 H new ATOM 373 N ILE A 663 118.983 0.759 -5.230 1.00 0.00 N ATOM 374 CA ILE A 663 119.828 1.118 -6.362 1.00 0.00 C ATOM 375 C ILE A 663 118.994 1.347 -7.617 1.00 0.00 C ATOM 376 O ILE A 663 119.340 2.173 -8.463 1.00 0.00 O ATOM 377 CB ILE A 663 120.876 0.025 -6.648 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.625 -0.345 -5.366 1.00 0.00 C ATOM 379 CG2 ILE A 663 121.851 0.488 -7.721 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.312 -1.692 -5.433 1.00 0.00 C ATOM 0 H ILE A 663 119.050 -0.219 -4.947 1.00 0.00 H new ATOM 0 HA ILE A 663 120.341 2.042 -6.095 1.00 0.00 H new ATOM 0 HB ILE A 663 120.359 -0.862 -7.014 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.369 0.423 -5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 663 120.923 -0.346 -4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.584 -0.297 -7.910 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.305 0.704 -8.640 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.363 1.389 -7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 663 122.822 -1.887 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.570 -2.470 -5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.039 -1.690 -6.245 1.00 0.00 H new ATOM 392 N GLN A 664 117.894 0.612 -7.733 1.00 0.00 N ATOM 393 CA GLN A 664 117.010 0.733 -8.886 1.00 0.00 C ATOM 394 C GLN A 664 116.028 1.888 -8.707 1.00 0.00 C ATOM 395 O GLN A 664 115.570 2.484 -9.681 1.00 0.00 O ATOM 396 CB GLN A 664 116.245 -0.573 -9.106 1.00 0.00 C ATOM 397 CG GLN A 664 117.135 -1.804 -9.123 1.00 0.00 C ATOM 398 CD GLN A 664 117.669 -2.120 -10.507 1.00 0.00 C ATOM 399 OE1 GLN A 664 116.934 -2.593 -11.375 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.953 -1.861 -10.720 1.00 0.00 N ATOM 0 H GLN A 664 117.593 -0.075 -7.042 1.00 0.00 H new ATOM 0 HA GLN A 664 117.625 0.940 -9.762 1.00 0.00 H new ATOM 0 HB2 GLN A 664 115.500 -0.685 -8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.704 -0.513 -10.051 1.00 0.00 H new ATOM 0 HG2 GLN A 664 117.972 -1.652 -8.441 1.00 0.00 H new ATOM 0 HG3 GLN A 664 116.572 -2.660 -8.751 1.00 0.00 H new ATOM 0 HE21 GLN A 664 119.525 -1.469 -9.972 1.00 0.00 H new ATOM 0 HE22 GLN A 664 119.368 -2.054 -11.632 1.00 0.00 H new ATOM 409 N ASP A 665 115.707 2.198 -7.454 1.00 0.00 N ATOM 410 CA ASP A 665 114.778 3.280 -7.151 1.00 0.00 C ATOM 411 C ASP A 665 115.512 4.613 -7.022 1.00 0.00 C ATOM 412 O ASP A 665 115.338 5.510 -7.844 1.00 0.00 O ATOM 413 CB ASP A 665 114.014 2.978 -5.861 1.00 0.00 C ATOM 414 CG ASP A 665 112.710 2.250 -6.119 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.747 1.016 -6.313 1.00 0.00 O ATOM 416 OD2 ASP A 665 111.650 2.913 -6.128 1.00 0.00 O1- ATOM 0 H ASP A 665 116.076 1.716 -6.634 1.00 0.00 H new ATOM 0 HA ASP A 665 114.070 3.356 -7.976 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.640 2.374 -5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 665 113.808 3.911 -5.337 1.00 0.00 H new ATOM 421 N VAL A 666 116.329 4.734 -5.980 1.00 0.00 N ATOM 422 CA VAL A 666 117.087 5.958 -5.742 1.00 0.00 C ATOM 423 C VAL A 666 118.185 6.137 -6.786 1.00 0.00 C ATOM 424 O VAL A 666 118.114 7.034 -7.627 1.00 0.00 O ATOM 425 CB VAL A 666 117.721 5.964 -4.337 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.382 7.305 -4.055 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.677 5.642 -3.279 1.00 0.00 C ATOM 0 H VAL A 666 116.483 4.001 -5.288 1.00 0.00 H new ATOM 0 HA VAL A 666 116.382 6.786 -5.816 1.00 0.00 H new ATOM 0 HB VAL A 666 118.490 5.192 -4.302 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.824 7.290 -3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.161 7.489 -4.795 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.635 8.097 -4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.143 5.651 -2.294 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.883 6.389 -3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.255 4.656 -3.472 1.00 0.00 H new ATOM 437 N GLY A 667 119.199 5.281 -6.726 1.00 0.00 N ATOM 438 CA GLY A 667 120.298 5.366 -7.671 1.00 0.00 C ATOM 439 C GLY A 667 121.464 4.478 -7.287 1.00 0.00 C ATOM 440 O GLY A 667 121.477 3.289 -7.601 1.00 0.00 O ATOM 0 H GLY A 667 119.280 4.530 -6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 667 119.943 5.085 -8.662 1.00 0.00 H new ATOM 0 HA3 GLY A 667 120.638 6.399 -7.735 1.00 0.00 H new ATOM 444 N LEU A 668 122.448 5.057 -6.605 1.00 0.00 N ATOM 445 CA LEU A 668 123.625 4.310 -6.178 1.00 0.00 C ATOM 446 C LEU A 668 124.245 4.932 -4.931 1.00 0.00 C ATOM 447 O LEU A 668 124.400 4.269 -3.906 1.00 0.00 O ATOM 448 CB LEU A 668 124.656 4.254 -7.308 1.00 0.00 C ATOM 449 CG LEU A 668 124.890 2.863 -7.902 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.480 2.971 -9.300 1.00 0.00 C ATOM 451 CD2 LEU A 668 125.799 2.046 -6.997 1.00 0.00 C ATOM 0 H LEU A 668 122.453 6.041 -6.337 1.00 0.00 H new ATOM 0 HA LEU A 668 123.312 3.295 -5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 668 124.335 4.924 -8.106 1.00 0.00 H new ATOM 0 HB3 LEU A 668 125.605 4.637 -6.933 1.00 0.00 H new ATOM 0 HG LEU A 668 123.930 2.353 -7.976 1.00 0.00 H new ATOM 0 HD11 LEU A 668 125.639 1.972 -9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 668 124.792 3.519 -9.944 1.00 0.00 H new ATOM 0 HD13 LEU A 668 126.432 3.500 -9.253 1.00 0.00 H new ATOM 0 HD21 LEU A 668 125.956 1.060 -7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 668 126.758 2.553 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 668 125.335 1.939 -6.016 1.00 0.00 H new ATOM 463 N TYR A 669 124.601 6.209 -5.027 1.00 0.00 N ATOM 464 CA TYR A 669 125.207 6.921 -3.906 1.00 0.00 C ATOM 465 C TYR A 669 124.189 7.154 -2.790 1.00 0.00 C ATOM 466 O TYR A 669 123.241 7.918 -2.957 1.00 0.00 O ATOM 467 CB TYR A 669 125.775 8.261 -4.377 1.00 0.00 C ATOM 468 CG TYR A 669 126.809 8.129 -5.473 1.00 0.00 C ATOM 469 CD1 TYR A 669 128.099 7.700 -5.189 1.00 0.00 C ATOM 470 CD2 TYR A 669 126.493 8.434 -6.791 1.00 0.00 C ATOM 471 CE1 TYR A 669 129.046 7.577 -6.188 1.00 0.00 C ATOM 472 CE2 TYR A 669 127.435 8.313 -7.795 1.00 0.00 C ATOM 473 CZ TYR A 669 128.709 7.885 -7.489 1.00 0.00 C ATOM 474 OH TYR A 669 129.648 7.764 -8.487 1.00 0.00 O ATOM 0 H TYR A 669 124.481 6.772 -5.869 1.00 0.00 H new ATOM 0 HA TYR A 669 126.016 6.305 -3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 669 124.957 8.887 -4.734 1.00 0.00 H new ATOM 0 HB3 TYR A 669 126.223 8.775 -3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 669 128.366 7.459 -4.171 1.00 0.00 H new ATOM 0 HD2 TYR A 669 125.496 8.771 -7.035 1.00 0.00 H new ATOM 0 HE1 TYR A 669 130.045 7.241 -5.951 1.00 0.00 H new ATOM 0 HE2 TYR A 669 127.174 8.553 -8.815 1.00 0.00 H new ATOM 0 HH TYR A 669 129.248 8.019 -9.345 1.00 0.00 H new ATOM 484 N PRO A 670 124.371 6.494 -1.630 1.00 0.00 N ATOM 485 CA PRO A 670 123.461 6.637 -0.494 1.00 0.00 C ATOM 486 C PRO A 670 123.772 7.870 0.347 1.00 0.00 C ATOM 487 O PRO A 670 124.920 8.306 0.428 1.00 0.00 O ATOM 488 CB PRO A 670 123.725 5.365 0.306 1.00 0.00 C ATOM 489 CG PRO A 670 125.163 5.064 0.060 1.00 0.00 C ATOM 490 CD PRO A 670 125.473 5.556 -1.333 1.00 0.00 C ATOM 0 HA PRO A 670 122.424 6.764 -0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.526 5.515 1.367 1.00 0.00 H new ATOM 0 HB3 PRO A 670 123.085 4.547 -0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.795 5.561 0.796 1.00 0.00 H new ATOM 0 HG3 PRO A 670 125.355 3.994 0.145 1.00 0.00 H new ATOM 0 HD2 PRO A 670 126.443 6.052 -1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 670 125.503 4.735 -2.049 1.00 0.00 H new ATOM 498 N ASP A 671 122.741 8.425 0.976 1.00 0.00 N ATOM 499 CA ASP A 671 122.905 9.606 1.815 1.00 0.00 C ATOM 500 C ASP A 671 123.017 9.211 3.284 1.00 0.00 C ATOM 501 O ASP A 671 122.640 8.105 3.670 1.00 0.00 O ATOM 502 CB ASP A 671 121.729 10.564 1.620 1.00 0.00 C ATOM 503 CG ASP A 671 120.388 9.865 1.731 1.00 0.00 C ATOM 504 OD1 ASP A 671 119.857 9.775 2.858 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 119.870 9.407 0.692 1.00 0.00 O ATOM 0 H ASP A 671 121.784 8.076 0.921 1.00 0.00 H new ATOM 0 HA ASP A 671 123.825 10.110 1.519 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.784 11.358 2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.809 11.038 0.642 1.00 0.00 H new ATOM 510 N GLU A 672 123.535 10.123 4.102 1.00 0.00 N ATOM 511 CA GLU A 672 123.698 9.869 5.529 1.00 0.00 C ATOM 512 C GLU A 672 122.379 9.426 6.160 1.00 0.00 C ATOM 513 O GLU A 672 122.361 8.573 7.048 1.00 0.00 O ATOM 514 CB GLU A 672 124.219 11.124 6.235 1.00 0.00 C ATOM 515 CG GLU A 672 125.714 11.090 6.506 1.00 0.00 C ATOM 516 CD GLU A 672 126.536 11.034 5.233 1.00 0.00 C ATOM 517 OE1 GLU A 672 126.807 9.915 4.751 1.00 0.00 O ATOM 518 OE2 GLU A 672 126.906 12.111 4.718 1.00 0.00 O1- ATOM 0 H GLU A 672 123.849 11.045 3.800 1.00 0.00 H new ATOM 0 HA GLU A 672 124.424 9.065 5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.988 11.997 5.625 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.689 11.246 7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.996 11.974 7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 672 125.948 10.223 7.124 1.00 0.00 H new ATOM 525 N GLU A 673 121.280 10.008 5.693 1.00 0.00 N ATOM 526 CA GLU A 673 119.959 9.672 6.209 1.00 0.00 C ATOM 527 C GLU A 673 119.542 8.274 5.763 1.00 0.00 C ATOM 528 O GLU A 673 118.785 7.593 6.456 1.00 0.00 O ATOM 529 CB GLU A 673 118.927 10.699 5.737 1.00 0.00 C ATOM 530 CG GLU A 673 119.100 12.070 6.370 1.00 0.00 C ATOM 531 CD GLU A 673 118.985 13.198 5.361 1.00 0.00 C ATOM 532 OE1 GLU A 673 119.473 13.028 4.225 1.00 0.00 O ATOM 533 OE2 GLU A 673 118.405 14.248 5.709 1.00 0.00 O1- ATOM 0 H GLU A 673 121.278 10.715 4.958 1.00 0.00 H new ATOM 0 HA GLU A 673 120.006 9.689 7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 673 118.994 10.797 4.653 1.00 0.00 H new ATOM 0 HB3 GLU A 673 117.927 10.327 5.962 1.00 0.00 H new ATOM 0 HG2 GLU A 673 118.348 12.205 7.147 1.00 0.00 H new ATOM 0 HG3 GLU A 673 120.074 12.121 6.857 1.00 0.00 H new ATOM 540 N ALA A 674 120.037 7.855 4.603 1.00 0.00 N ATOM 541 CA ALA A 674 119.713 6.540 4.065 1.00 0.00 C ATOM 542 C ALA A 674 120.447 5.437 4.819 1.00 0.00 C ATOM 543 O ALA A 674 119.901 4.358 5.047 1.00 0.00 O ATOM 544 CB ALA A 674 120.050 6.481 2.583 1.00 0.00 C ATOM 0 H ALA A 674 120.664 8.407 4.018 1.00 0.00 H new ATOM 0 HA ALA A 674 118.643 6.378 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.803 5.494 2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.474 7.237 2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.114 6.671 2.444 1.00 0.00 H new ATOM 550 N ILE A 675 121.689 5.714 5.205 1.00 0.00 N ATOM 551 CA ILE A 675 122.495 4.743 5.934 1.00 0.00 C ATOM 552 C ILE A 675 121.914 4.477 7.319 1.00 0.00 C ATOM 553 O ILE A 675 121.998 3.362 7.834 1.00 0.00 O ATOM 554 CB ILE A 675 123.955 5.216 6.082 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.528 5.612 4.720 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.803 4.126 6.720 1.00 0.00 C ATOM 557 CD1 ILE A 675 124.621 4.459 3.744 1.00 0.00 C ATOM 0 H ILE A 675 122.158 6.602 5.025 1.00 0.00 H new ATOM 0 HA ILE A 675 122.480 3.821 5.353 1.00 0.00 H new ATOM 0 HB ILE A 675 123.972 6.091 6.731 1.00 0.00 H new ATOM 0 HG12 ILE A 675 123.905 6.395 4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 675 125.521 6.037 4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.831 4.475 6.818 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.406 3.887 7.706 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.781 3.234 6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 675 125.036 4.814 2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.268 3.685 4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 675 123.627 4.047 3.571 1.00 0.00 H new ATOM 569 N GLN A 676 121.327 5.508 7.918 1.00 0.00 N ATOM 570 CA GLN A 676 120.732 5.383 9.244 1.00 0.00 C ATOM 571 C GLN A 676 119.503 4.481 9.203 1.00 0.00 C ATOM 572 O GLN A 676 119.425 3.487 9.926 1.00 0.00 O ATOM 573 CB GLN A 676 120.354 6.763 9.788 1.00 0.00 C ATOM 574 CG GLN A 676 121.282 7.259 10.885 1.00 0.00 C ATOM 575 CD GLN A 676 122.435 8.083 10.346 1.00 0.00 C ATOM 576 OE1 GLN A 676 123.174 7.639 9.467 1.00 0.00 O ATOM 577 NE2 GLN A 676 122.596 9.292 10.872 1.00 0.00 N ATOM 0 H GLN A 676 121.251 6.438 7.507 1.00 0.00 H new ATOM 0 HA GLN A 676 121.469 4.931 9.907 1.00 0.00 H new ATOM 0 HB2 GLN A 676 120.358 7.481 8.968 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.335 6.726 10.174 1.00 0.00 H new ATOM 0 HG2 GLN A 676 120.712 7.859 11.594 1.00 0.00 H new ATOM 0 HG3 GLN A 676 121.677 6.405 11.435 1.00 0.00 H new ATOM 0 HE21 GLN A 676 121.960 9.621 11.599 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.355 9.892 10.549 1.00 0.00 H new ATOM 586 N THR A 677 118.544 4.834 8.355 1.00 0.00 N ATOM 587 CA THR A 677 117.316 4.058 8.220 1.00 0.00 C ATOM 588 C THR A 677 117.616 2.633 7.770 1.00 0.00 C ATOM 589 O THR A 677 117.090 1.670 8.331 1.00 0.00 O ATOM 590 CB THR A 677 116.349 4.707 7.215 1.00 0.00 C ATOM 591 OG1 THR A 677 116.384 6.134 7.351 1.00 0.00 O ATOM 592 CG2 THR A 677 114.928 4.208 7.430 1.00 0.00 C ATOM 0 H THR A 677 118.593 5.654 7.750 1.00 0.00 H new ATOM 0 HA THR A 677 116.845 4.036 9.203 1.00 0.00 H new ATOM 0 HB THR A 677 116.667 4.430 6.210 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.163 6.489 6.874 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.263 4.681 6.708 1.00 0.00 H new ATOM 0 HG22 THR A 677 114.898 3.127 7.297 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.603 4.458 8.440 1.00 0.00 H new ATOM 600 N LEU A 678 118.463 2.503 6.756 1.00 0.00 N ATOM 601 CA LEU A 678 118.833 1.194 6.230 1.00 0.00 C ATOM 602 C LEU A 678 119.510 0.347 7.302 1.00 0.00 C ATOM 603 O LEU A 678 119.261 -0.854 7.409 1.00 0.00 O ATOM 604 CB LEU A 678 119.761 1.348 5.023 1.00 0.00 C ATOM 605 CG LEU A 678 119.077 1.813 3.737 1.00 0.00 C ATOM 606 CD1 LEU A 678 120.083 2.461 2.800 1.00 0.00 C ATOM 607 CD2 LEU A 678 118.384 0.644 3.052 1.00 0.00 C ATOM 0 H LEU A 678 118.907 3.289 6.281 1.00 0.00 H new ATOM 0 HA LEU A 678 117.921 0.687 5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.547 2.060 5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.247 0.391 4.833 1.00 0.00 H new ATOM 0 HG LEU A 678 118.324 2.557 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 678 119.577 2.785 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 678 120.535 3.323 3.291 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.860 1.740 2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 678 117.902 0.992 2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 678 119.120 -0.121 2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 678 117.633 0.223 3.721 1.00 0.00 H new ATOM 619 N SER A 679 120.367 0.980 8.096 1.00 0.00 N ATOM 620 CA SER A 679 121.082 0.284 9.160 1.00 0.00 C ATOM 621 C SER A 679 120.109 -0.250 10.207 1.00 0.00 C ATOM 622 O SER A 679 120.068 -1.450 10.477 1.00 0.00 O ATOM 623 CB SER A 679 122.095 1.220 9.821 1.00 0.00 C ATOM 624 OG SER A 679 123.358 1.135 9.183 1.00 0.00 O ATOM 0 H SER A 679 120.584 1.974 8.023 1.00 0.00 H new ATOM 0 HA SER A 679 121.613 -0.559 8.717 1.00 0.00 H new ATOM 0 HB2 SER A 679 121.730 2.246 9.777 1.00 0.00 H new ATOM 0 HB3 SER A 679 122.198 0.963 10.875 1.00 0.00 H new ATOM 0 HG SER A 679 123.671 0.206 9.199 1.00 0.00 H new ATOM 630 N ALA A 680 119.325 0.650 10.793 1.00 0.00 N ATOM 631 CA ALA A 680 118.353 0.271 11.810 1.00 0.00 C ATOM 632 C ALA A 680 117.330 -0.714 11.252 1.00 0.00 C ATOM 633 O ALA A 680 117.059 -1.751 11.857 1.00 0.00 O ATOM 634 CB ALA A 680 117.654 1.506 12.356 1.00 0.00 C ATOM 0 H ALA A 680 119.345 1.647 10.580 1.00 0.00 H new ATOM 0 HA ALA A 680 118.887 -0.221 12.623 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.930 1.209 13.115 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.391 2.175 12.800 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.139 2.021 11.545 1.00 0.00 H new ATOM 640 N GLN A 681 116.766 -0.381 10.096 1.00 0.00 N ATOM 641 CA GLN A 681 115.772 -1.236 9.455 1.00 0.00 C ATOM 642 C GLN A 681 116.345 -2.619 9.164 1.00 0.00 C ATOM 643 O GLN A 681 115.823 -3.630 9.631 1.00 0.00 O ATOM 644 CB GLN A 681 115.278 -0.593 8.158 1.00 0.00 C ATOM 645 CG GLN A 681 113.954 -1.153 7.666 1.00 0.00 C ATOM 646 CD GLN A 681 113.978 -1.501 6.191 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.454 -0.721 5.365 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.466 -2.678 5.851 1.00 0.00 N ATOM 0 H GLN A 681 116.980 0.475 9.583 1.00 0.00 H new ATOM 0 HA GLN A 681 114.932 -1.350 10.141 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.174 0.481 8.312 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.032 -0.732 7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.705 -2.045 8.241 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.165 -0.424 7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.082 -3.293 6.568 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.457 -2.967 4.873 1.00 0.00 H new ATOM 657 N LEU A 682 117.424 -2.652 8.390 1.00 0.00 N ATOM 658 CA LEU A 682 118.072 -3.911 8.034 1.00 0.00 C ATOM 659 C LEU A 682 118.780 -4.535 9.236 1.00 0.00 C ATOM 660 O LEU A 682 119.205 -5.689 9.181 1.00 0.00 O ATOM 661 CB LEU A 682 119.072 -3.687 6.899 1.00 0.00 C ATOM 662 CG LEU A 682 118.504 -2.990 5.662 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.616 -2.641 4.686 1.00 0.00 C ATOM 664 CD2 LEU A 682 117.458 -3.868 4.991 1.00 0.00 C ATOM 0 H LEU A 682 117.869 -1.823 7.997 1.00 0.00 H new ATOM 0 HA LEU A 682 117.297 -4.602 7.702 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.904 -3.095 7.280 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.479 -4.652 6.598 1.00 0.00 H new ATOM 0 HG LEU A 682 118.025 -2.063 5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.191 -2.146 3.813 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.329 -1.974 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.126 -3.553 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.064 -3.357 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 682 117.914 -4.811 4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 682 116.646 -4.066 5.691 1.00 0.00 H new ATOM 676 N ASP A 683 118.906 -3.770 10.317 1.00 0.00 N ATOM 677 CA ASP A 683 119.565 -4.257 11.524 1.00 0.00 C ATOM 678 C ASP A 683 121.034 -4.568 11.250 1.00 0.00 C ATOM 679 O ASP A 683 121.615 -5.464 11.863 1.00 0.00 O ATOM 680 CB ASP A 683 118.855 -5.507 12.052 1.00 0.00 C ATOM 681 CG ASP A 683 117.816 -5.176 13.105 1.00 0.00 C ATOM 682 OD1 ASP A 683 118.095 -4.317 13.967 1.00 0.00 O ATOM 683 OD2 ASP A 683 116.722 -5.779 13.068 1.00 0.00 O1- ATOM 0 H ASP A 683 118.561 -2.812 10.381 1.00 0.00 H new ATOM 0 HA ASP A 683 119.511 -3.474 12.280 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.376 -6.028 11.223 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.592 -6.190 12.474 1.00 0.00 H new ATOM 688 N LEU A 684 121.628 -3.819 10.327 1.00 0.00 N ATOM 689 CA LEU A 684 123.029 -4.010 9.971 1.00 0.00 C ATOM 690 C LEU A 684 123.833 -2.739 10.240 1.00 0.00 C ATOM 691 O LEU A 684 123.330 -1.629 10.066 1.00 0.00 O ATOM 692 CB LEU A 684 123.152 -4.401 8.497 1.00 0.00 C ATOM 693 CG LEU A 684 122.878 -5.873 8.191 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.708 -6.086 6.695 1.00 0.00 C ATOM 695 CD2 LEU A 684 123.999 -6.748 8.732 1.00 0.00 C ATOM 0 H LEU A 684 121.160 -3.073 9.812 1.00 0.00 H new ATOM 0 HA LEU A 684 123.431 -4.813 10.588 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.460 -3.791 7.916 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.158 -4.156 8.155 1.00 0.00 H new ATOM 0 HG LEU A 684 121.950 -6.159 8.685 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.514 -7.140 6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 684 121.870 -5.489 6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.618 -5.782 6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 684 123.787 -7.793 8.505 1.00 0.00 H new ATOM 0 HD22 LEU A 684 124.942 -6.460 8.267 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.072 -6.619 9.812 1.00 0.00 H new ATOM 707 N PRO A 685 125.100 -2.885 10.669 1.00 0.00 N ATOM 708 CA PRO A 685 125.971 -1.743 10.960 1.00 0.00 C ATOM 709 C PRO A 685 126.041 -0.759 9.795 1.00 0.00 C ATOM 710 O PRO A 685 125.353 -0.927 8.787 1.00 0.00 O ATOM 711 CB PRO A 685 127.348 -2.378 11.210 1.00 0.00 C ATOM 712 CG PRO A 685 127.230 -3.790 10.742 1.00 0.00 C ATOM 713 CD PRO A 685 125.786 -4.161 10.902 1.00 0.00 C ATOM 0 HA PRO A 685 125.603 -1.163 11.806 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.129 -1.848 10.664 1.00 0.00 H new ATOM 0 HB3 PRO A 685 127.613 -2.336 12.266 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.544 -3.884 9.702 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.869 -4.450 11.328 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.481 -4.922 10.184 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.577 -4.558 11.895 1.00 0.00 H new ATOM 721 N LYS A 686 126.872 0.268 9.942 1.00 0.00 N ATOM 722 CA LYS A 686 127.025 1.281 8.904 1.00 0.00 C ATOM 723 C LYS A 686 128.229 0.977 8.013 1.00 0.00 C ATOM 724 O LYS A 686 128.176 1.168 6.798 1.00 0.00 O ATOM 725 CB LYS A 686 127.179 2.666 9.535 1.00 0.00 C ATOM 726 CG LYS A 686 125.871 3.255 10.035 1.00 0.00 C ATOM 727 CD LYS A 686 125.929 4.773 10.090 1.00 0.00 C ATOM 728 CE LYS A 686 125.128 5.319 11.262 1.00 0.00 C ATOM 729 NZ LYS A 686 123.670 5.059 11.108 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.449 0.421 10.769 1.00 0.00 H new ATOM 0 HA LYS A 686 126.128 1.267 8.285 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.880 2.601 10.367 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.616 3.344 8.802 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.057 2.944 9.380 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.649 2.862 11.027 1.00 0.00 H new ATOM 0 HD2 LYS A 686 126.967 5.096 10.175 1.00 0.00 H new ATOM 0 HD3 LYS A 686 125.542 5.187 9.159 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.482 4.864 12.187 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.298 6.392 11.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 123.167 5.386 11.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 123.312 5.570 10.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 123.511 4.039 10.982 1.00 0.00 H new ATOM 743 N TYR A 687 129.312 0.509 8.624 1.00 0.00 N ATOM 744 CA TYR A 687 130.529 0.185 7.884 1.00 0.00 C ATOM 745 C TYR A 687 130.251 -0.841 6.790 1.00 0.00 C ATOM 746 O TYR A 687 130.905 -0.840 5.747 1.00 0.00 O ATOM 747 CB TYR A 687 131.605 -0.343 8.835 1.00 0.00 C ATOM 748 CG TYR A 687 131.204 -1.607 9.562 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.170 -2.830 8.904 1.00 0.00 C ATOM 750 CD2 TYR A 687 130.864 -1.577 10.909 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.805 -3.987 9.567 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.498 -2.730 11.579 1.00 0.00 C ATOM 753 CZ TYR A 687 130.470 -3.931 10.903 1.00 0.00 C ATOM 754 OH TYR A 687 130.107 -5.081 11.565 1.00 0.00 O ATOM 0 H TYR A 687 129.373 0.345 9.629 1.00 0.00 H new ATOM 0 HA TYR A 687 130.888 1.100 7.412 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.517 -0.533 8.269 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.840 0.429 9.568 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.433 -2.878 7.858 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.886 -0.638 11.441 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.782 -4.930 9.041 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.236 -2.690 12.626 1.00 0.00 H new ATOM 0 HH TYR A 687 129.903 -4.870 12.500 1.00 0.00 H new ATOM 764 N THR A 688 129.281 -1.715 7.033 1.00 0.00 N ATOM 765 CA THR A 688 128.920 -2.744 6.065 1.00 0.00 C ATOM 766 C THR A 688 128.177 -2.145 4.876 1.00 0.00 C ATOM 767 O THR A 688 128.344 -2.587 3.739 1.00 0.00 O ATOM 768 CB THR A 688 128.047 -3.840 6.705 1.00 0.00 C ATOM 769 OG1 THR A 688 128.695 -4.364 7.870 1.00 0.00 O ATOM 770 CG2 THR A 688 127.778 -4.968 5.720 1.00 0.00 C ATOM 0 H THR A 688 128.731 -1.732 7.892 1.00 0.00 H new ATOM 0 HA THR A 688 129.852 -3.191 5.719 1.00 0.00 H new ATOM 0 HB THR A 688 127.094 -3.392 6.987 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.544 -3.896 8.010 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.160 -5.728 6.197 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.258 -4.573 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.723 -5.412 5.409 1.00 0.00 H new ATOM 778 N ILE A 689 127.355 -1.136 5.146 1.00 0.00 N ATOM 779 CA ILE A 689 126.585 -0.477 4.098 1.00 0.00 C ATOM 780 C ILE A 689 127.493 0.333 3.177 1.00 0.00 C ATOM 781 O ILE A 689 127.252 0.424 1.972 1.00 0.00 O ATOM 782 CB ILE A 689 125.510 0.455 4.691 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.684 -0.288 5.743 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.611 0.998 3.590 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.600 0.560 6.373 1.00 0.00 C ATOM 0 H ILE A 689 127.205 -0.757 6.081 1.00 0.00 H new ATOM 0 HA ILE A 689 126.095 -1.263 3.523 1.00 0.00 H new ATOM 0 HB ILE A 689 126.007 1.296 5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 689 124.227 -1.163 5.282 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.350 -0.651 6.526 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.858 1.654 4.026 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.211 1.560 2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 689 124.119 0.170 3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.056 -0.033 7.108 1.00 0.00 H new ATOM 0 HD12 ILE A 689 124.052 1.422 6.864 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.911 0.902 5.601 1.00 0.00 H new ATOM 797 N ILE A 690 128.537 0.920 3.752 1.00 0.00 N ATOM 798 CA ILE A 690 129.482 1.722 2.986 1.00 0.00 C ATOM 799 C ILE A 690 130.375 0.843 2.115 1.00 0.00 C ATOM 800 O ILE A 690 130.701 1.202 0.983 1.00 0.00 O ATOM 801 CB ILE A 690 130.368 2.581 3.909 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.504 3.356 4.905 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.222 3.535 3.088 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.239 3.743 6.171 1.00 0.00 C ATOM 0 H ILE A 690 128.750 0.855 4.747 1.00 0.00 H new ATOM 0 HA ILE A 690 128.892 2.379 2.347 1.00 0.00 H new ATOM 0 HB ILE A 690 131.031 1.920 4.468 1.00 0.00 H new ATOM 0 HG12 ILE A 690 129.128 4.258 4.422 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.637 2.751 5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.842 4.134 3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.861 2.964 2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.576 4.192 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.565 4.289 6.831 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.591 2.844 6.676 1.00 0.00 H new ATOM 0 HD13 ILE A 690 131.091 4.375 5.919 1.00 0.00 H new ATOM 816 N LYS A 691 130.764 -0.310 2.649 1.00 0.00 N ATOM 817 CA LYS A 691 131.619 -1.239 1.918 1.00 0.00 C ATOM 818 C LYS A 691 130.883 -1.823 0.717 1.00 0.00 C ATOM 819 O LYS A 691 131.489 -2.115 -0.314 1.00 0.00 O ATOM 820 CB LYS A 691 132.089 -2.366 2.841 1.00 0.00 C ATOM 821 CG LYS A 691 133.171 -1.942 3.819 1.00 0.00 C ATOM 822 CD LYS A 691 133.441 -3.024 4.853 1.00 0.00 C ATOM 823 CE LYS A 691 133.610 -2.438 6.245 1.00 0.00 C ATOM 824 NZ LYS A 691 134.718 -1.444 6.300 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.502 -0.623 3.584 1.00 0.00 H new ATOM 0 HA LYS A 691 132.488 -0.689 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.234 -2.746 3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.463 -3.190 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 691 134.089 -1.720 3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 691 132.869 -1.023 4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 691 132.618 -3.739 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 691 134.340 -3.575 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 691 132.679 -1.961 6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 691 133.807 -3.241 6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 134.889 -1.170 7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.582 -1.865 5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 134.457 -0.602 5.747 1.00 0.00 H new ATOM 838 N PHE A 692 129.571 -1.989 0.859 1.00 0.00 N ATOM 839 CA PHE A 692 128.749 -2.540 -0.214 1.00 0.00 C ATOM 840 C PHE A 692 128.743 -1.617 -1.427 1.00 0.00 C ATOM 841 O PHE A 692 129.262 -1.966 -2.488 1.00 0.00 O ATOM 842 CB PHE A 692 127.318 -2.764 0.278 1.00 0.00 C ATOM 843 CG PHE A 692 126.471 -3.556 -0.677 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.943 -4.739 -1.225 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.204 -3.119 -1.026 1.00 0.00 C ATOM 846 CE1 PHE A 692 126.166 -5.469 -2.104 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.422 -3.844 -1.905 1.00 0.00 C ATOM 848 CZ PHE A 692 124.904 -5.021 -2.444 1.00 0.00 C ATOM 0 H PHE A 692 129.055 -1.750 1.706 1.00 0.00 H new ATOM 0 HA PHE A 692 129.179 -3.496 -0.512 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.349 -3.281 1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.847 -1.797 0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.929 -5.094 -0.962 1.00 0.00 H new ATOM 0 HD2 PHE A 692 124.822 -2.200 -0.606 1.00 0.00 H new ATOM 0 HE1 PHE A 692 126.545 -6.389 -2.525 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.436 -3.491 -2.170 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.295 -5.590 -3.130 1.00 0.00 H new ATOM 858 N PHE A 693 128.151 -0.439 -1.264 1.00 0.00 N ATOM 859 CA PHE A 693 128.076 0.535 -2.349 1.00 0.00 C ATOM 860 C PHE A 693 129.469 0.923 -2.837 1.00 0.00 C ATOM 861 O PHE A 693 129.654 1.272 -4.002 1.00 0.00 O ATOM 862 CB PHE A 693 127.321 1.784 -1.888 1.00 0.00 C ATOM 863 CG PHE A 693 125.855 1.551 -1.660 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.980 1.450 -2.730 1.00 0.00 C ATOM 865 CD2 PHE A 693 125.350 1.434 -0.374 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.632 1.237 -2.524 1.00 0.00 C ATOM 867 CE2 PHE A 693 124.000 1.221 -0.161 1.00 0.00 C ATOM 868 CZ PHE A 693 123.140 1.122 -1.238 1.00 0.00 C ATOM 0 H PHE A 693 127.716 -0.135 -0.393 1.00 0.00 H new ATOM 0 HA PHE A 693 127.538 0.074 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.770 2.150 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.444 2.569 -2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.358 1.539 -3.738 1.00 0.00 H new ATOM 0 HD2 PHE A 693 126.018 1.510 0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.962 1.160 -3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 693 123.619 1.132 0.846 1.00 0.00 H new ATOM 0 HZ PHE A 693 122.086 0.955 -1.075 1.00 0.00 H new ATOM 878 N GLN A 694 130.445 0.862 -1.937 1.00 0.00 N ATOM 879 CA GLN A 694 131.821 1.207 -2.278 1.00 0.00 C ATOM 880 C GLN A 694 132.505 0.070 -3.030 1.00 0.00 C ATOM 881 O GLN A 694 133.406 0.302 -3.837 1.00 0.00 O ATOM 882 CB GLN A 694 132.611 1.546 -1.011 1.00 0.00 C ATOM 883 CG GLN A 694 133.998 2.103 -1.288 1.00 0.00 C ATOM 884 CD GLN A 694 135.066 1.469 -0.419 1.00 0.00 C ATOM 885 OE1 GLN A 694 135.859 0.651 -0.886 1.00 0.00 O ATOM 886 NE2 GLN A 694 135.091 1.843 0.855 1.00 0.00 N ATOM 0 H GLN A 694 130.309 0.577 -0.967 1.00 0.00 H new ATOM 0 HA GLN A 694 131.797 2.080 -2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.048 2.272 -0.425 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.705 0.648 -0.400 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.247 1.943 -2.337 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.992 3.180 -1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 694 134.415 2.524 1.200 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.787 1.449 1.489 1.00 0.00 H new ATOM 895 N ASN A 695 132.074 -1.158 -2.762 1.00 0.00 N ATOM 896 CA ASN A 695 132.649 -2.330 -3.416 1.00 0.00 C ATOM 897 C ASN A 695 132.072 -2.516 -4.817 1.00 0.00 C ATOM 898 O ASN A 695 132.720 -3.090 -5.692 1.00 0.00 O ATOM 899 CB ASN A 695 132.394 -3.584 -2.579 1.00 0.00 C ATOM 900 CG ASN A 695 133.469 -3.808 -1.531 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.175 -3.948 -0.345 1.00 0.00 O ATOM 902 ND2 ASN A 695 134.721 -3.841 -1.970 1.00 0.00 N ATOM 0 H ASN A 695 131.329 -1.368 -2.097 1.00 0.00 H new ATOM 0 HA ASN A 695 133.724 -2.171 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.424 -3.499 -2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 695 132.344 -4.452 -3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 695 135.488 -3.987 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 695 134.916 -3.720 -2.964 1.00 0.00 H new ATOM 909 N GLN A 696 130.851 -2.033 -5.021 1.00 0.00 N ATOM 910 CA GLN A 696 130.189 -2.151 -6.315 1.00 0.00 C ATOM 911 C GLN A 696 130.682 -1.082 -7.286 1.00 0.00 C ATOM 912 O GLN A 696 130.725 -1.303 -8.496 1.00 0.00 O ATOM 913 CB GLN A 696 128.672 -2.042 -6.147 1.00 0.00 C ATOM 914 CG GLN A 696 128.077 -3.136 -5.276 1.00 0.00 C ATOM 915 CD GLN A 696 127.797 -4.409 -6.050 1.00 0.00 C ATOM 916 OE1 GLN A 696 127.982 -4.464 -7.266 1.00 0.00 O ATOM 917 NE2 GLN A 696 127.345 -5.442 -5.348 1.00 0.00 N ATOM 0 H GLN A 696 130.300 -1.556 -4.307 1.00 0.00 H new ATOM 0 HA GLN A 696 130.435 -3.129 -6.729 1.00 0.00 H new ATOM 0 HB2 GLN A 696 128.432 -1.072 -5.712 1.00 0.00 H new ATOM 0 HB3 GLN A 696 128.202 -2.076 -7.130 1.00 0.00 H new ATOM 0 HG2 GLN A 696 128.762 -3.356 -4.457 1.00 0.00 H new ATOM 0 HG3 GLN A 696 127.151 -2.776 -4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 696 127.206 -5.353 -4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 696 127.137 -6.324 -5.815 1.00 0.00 H new ATOM 926 N ARG A 697 131.047 0.077 -6.748 1.00 0.00 N ATOM 927 CA ARG A 697 131.534 1.179 -7.572 1.00 0.00 C ATOM 928 C ARG A 697 133.027 1.039 -7.849 1.00 0.00 C ATOM 929 O ARG A 697 133.474 1.185 -8.987 1.00 0.00 O ATOM 930 CB ARG A 697 131.255 2.518 -6.884 1.00 0.00 C ATOM 931 CG ARG A 697 129.816 2.985 -7.017 1.00 0.00 C ATOM 932 CD ARG A 697 129.658 4.004 -8.134 1.00 0.00 C ATOM 933 NE ARG A 697 130.154 3.497 -9.413 1.00 0.00 N ATOM 934 CZ ARG A 697 129.640 3.827 -10.596 1.00 0.00 C ATOM 935 NH1 ARG A 697 128.626 4.680 -10.677 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 130.146 3.304 -11.705 1.00 0.00 N ATOM 0 H ARG A 697 131.015 0.278 -5.748 1.00 0.00 H new ATOM 0 HA ARG A 697 131.004 1.147 -8.524 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.503 2.431 -5.826 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.914 3.277 -7.305 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.172 2.128 -7.212 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.487 3.423 -6.075 1.00 0.00 H new ATOM 0 HD2 ARG A 697 128.606 4.272 -8.234 1.00 0.00 H new ATOM 0 HD3 ARG A 697 130.196 4.915 -7.872 1.00 0.00 H new ATOM 0 HE ARG A 697 130.943 2.850 -9.398 1.00 0.00 H new ATOM 0 HH11 ARG A 697 128.234 5.089 -9.828 1.00 0.00 H new ATOM 0 HH12 ARG A 697 128.239 4.927 -11.588 1.00 0.00 H new ATOM 0 HH21 ARG A 697 130.927 2.650 -11.650 1.00 0.00 H new ATOM 0 HH22 ARG A 697 129.754 3.555 -12.612 1.00 0.00 H new