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= -0.855 K(o=-0.86,f=-3.2!) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= -0.0999 K(o=-0.1,f=-0.96) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.284 K(o=-0.28,f=-1.6!) USER MOD Single : A 677 THR OG1 : rot 84:sc= 1.01 USER MOD Single : A 679 SER OG : rot -52:sc= 0.733 USER MOD Single : A 681 GLN : amide:sc= 0 X(o=0,f=-0.46) 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 -17:sc= -0.929 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 GLN : amide:sc= -0.301 X(o=-0.3,f=-0.18) USER MOD Single : A 695 ASN : amide:sc= -0.111 X(o=-0.11,f=0.32) USER MOD Single : A 696 GLN : amide:sc= -0.525 K(o=-0.52,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 124.980 -10.701 5.720 1.00 0.00 N ATOM 191 CA ILE A 651 123.977 -10.151 4.814 1.00 0.00 C ATOM 192 C ILE A 651 123.088 -11.251 4.245 1.00 0.00 C ATOM 193 O ILE A 651 123.406 -11.850 3.219 1.00 0.00 O ATOM 194 CB ILE A 651 124.632 -9.382 3.651 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.682 -8.405 4.183 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.574 -8.644 2.843 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.488 -7.732 3.093 1.00 0.00 C ATOM 0 HA ILE A 651 123.368 -9.461 5.398 1.00 0.00 H new ATOM 0 HB ILE A 651 125.129 -10.097 2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.186 -7.641 4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.360 -8.940 4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 651 124.051 -8.105 2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.860 -9.361 2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.052 -7.937 3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 651 127.213 -7.053 3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 651 127.013 -8.488 2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.820 -7.169 2.441 1.00 0.00 H new ATOM 209 N SER A 652 121.973 -11.512 4.919 1.00 0.00 N ATOM 210 CA SER A 652 121.036 -12.541 4.480 1.00 0.00 C ATOM 211 C SER A 652 120.500 -12.228 3.086 1.00 0.00 C ATOM 212 O SER A 652 120.752 -11.155 2.540 1.00 0.00 O ATOM 213 CB SER A 652 119.878 -12.661 5.471 1.00 0.00 C ATOM 214 OG SER A 652 119.072 -11.495 5.459 1.00 0.00 O ATOM 0 H SER A 652 121.696 -11.025 5.771 1.00 0.00 H new ATOM 0 HA SER A 652 121.569 -13.491 4.439 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.269 -13.530 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 652 120.270 -12.825 6.475 1.00 0.00 H new ATOM 0 HG SER A 652 118.338 -11.598 6.100 1.00 0.00 H new ATOM 220 N VAL A 653 119.758 -13.174 2.519 1.00 0.00 N ATOM 221 CA VAL A 653 119.185 -13.000 1.190 1.00 0.00 C ATOM 222 C VAL A 653 118.236 -11.806 1.154 1.00 0.00 C ATOM 223 O VAL A 653 118.184 -11.072 0.166 1.00 0.00 O ATOM 224 CB VAL A 653 118.425 -14.260 0.735 1.00 0.00 C ATOM 225 CG1 VAL A 653 117.964 -14.118 -0.709 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.290 -15.500 0.906 1.00 0.00 C ATOM 0 H VAL A 653 119.540 -14.068 2.959 1.00 0.00 H new ATOM 0 HA VAL A 653 120.016 -12.822 0.508 1.00 0.00 H new ATOM 0 HB VAL A 653 117.542 -14.372 1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.429 -15.019 -1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.302 -13.257 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.830 -13.977 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.735 -16.379 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.194 -15.398 0.306 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.562 -15.612 1.956 1.00 0.00 H new ATOM 236 N GLU A 654 117.488 -11.618 2.237 1.00 0.00 N ATOM 237 CA GLU A 654 116.541 -10.512 2.328 1.00 0.00 C ATOM 238 C GLU A 654 117.265 -9.171 2.282 1.00 0.00 C ATOM 239 O GLU A 654 116.781 -8.214 1.676 1.00 0.00 O ATOM 240 CB GLU A 654 115.724 -10.620 3.618 1.00 0.00 C ATOM 241 CG GLU A 654 114.516 -11.536 3.498 1.00 0.00 C ATOM 242 CD GLU A 654 113.295 -10.821 2.953 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.415 -10.158 1.901 1.00 0.00 O ATOM 244 OE2 GLU A 654 112.219 -10.923 3.579 1.00 0.00 O1- ATOM 0 H GLU A 654 117.519 -12.216 3.063 1.00 0.00 H new ATOM 0 HA GLU A 654 115.868 -10.570 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.369 -10.986 4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 654 115.388 -9.625 3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.763 -12.374 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.282 -11.953 4.478 1.00 0.00 H new ATOM 251 N ALA A 655 118.426 -9.108 2.924 1.00 0.00 N ATOM 252 CA ALA A 655 119.217 -7.884 2.955 1.00 0.00 C ATOM 253 C ALA A 655 119.652 -7.476 1.551 1.00 0.00 C ATOM 254 O ALA A 655 119.520 -6.317 1.161 1.00 0.00 O ATOM 255 CB ALA A 655 120.428 -8.062 3.856 1.00 0.00 C ATOM 0 H ALA A 655 118.840 -9.891 3.430 1.00 0.00 H new ATOM 0 HA ALA A 655 118.593 -7.087 3.359 1.00 0.00 H new ATOM 0 HB1 ALA A 655 121.010 -7.140 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 655 120.097 -8.298 4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 655 121.047 -8.876 3.478 1.00 0.00 H new ATOM 261 N LEU A 656 120.170 -8.440 0.795 1.00 0.00 N ATOM 262 CA LEU A 656 120.626 -8.182 -0.564 1.00 0.00 C ATOM 263 C LEU A 656 119.450 -7.849 -1.478 1.00 0.00 C ATOM 264 O LEU A 656 119.568 -7.024 -2.383 1.00 0.00 O ATOM 265 CB LEU A 656 121.383 -9.394 -1.110 1.00 0.00 C ATOM 266 CG LEU A 656 122.184 -9.136 -2.388 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.254 -8.086 -2.143 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.807 -10.429 -2.894 1.00 0.00 C ATOM 0 H LEU A 656 120.284 -9.406 1.102 1.00 0.00 H new ATOM 0 HA LEU A 656 121.298 -7.324 -0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 656 122.064 -9.755 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.667 -10.193 -1.303 1.00 0.00 H new ATOM 0 HG LEU A 656 121.504 -8.760 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.814 -7.915 -3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 656 122.784 -7.155 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.933 -8.433 -1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.373 -10.228 -3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 656 123.474 -10.834 -2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 656 122.020 -11.152 -3.109 1.00 0.00 H new ATOM 280 N GLY A 657 118.316 -8.497 -1.233 1.00 0.00 N ATOM 281 CA GLY A 657 117.136 -8.257 -2.040 1.00 0.00 C ATOM 282 C GLY A 657 116.632 -6.833 -1.922 1.00 0.00 C ATOM 283 O GLY A 657 116.361 -6.178 -2.928 1.00 0.00 O ATOM 0 H GLY A 657 118.194 -9.184 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.364 -8.473 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.346 -8.945 -1.737 1.00 0.00 H new ATOM 287 N ILE A 658 116.509 -6.349 -0.690 1.00 0.00 N ATOM 288 CA ILE A 658 116.036 -4.993 -0.444 1.00 0.00 C ATOM 289 C ILE A 658 117.056 -3.963 -0.920 1.00 0.00 C ATOM 290 O ILE A 658 116.692 -2.872 -1.359 1.00 0.00 O ATOM 291 CB ILE A 658 115.744 -4.760 1.051 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.836 -5.864 1.597 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.110 -3.392 1.263 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.081 -6.181 3.055 1.00 0.00 C ATOM 0 H ILE A 658 116.731 -6.877 0.154 1.00 0.00 H new ATOM 0 HA ILE A 658 115.111 -4.873 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 658 116.687 -4.790 1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.796 -5.565 1.468 1.00 0.00 H new ATOM 0 HG13 ILE A 658 114.983 -6.769 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.910 -3.244 2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.790 -2.617 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.175 -3.334 0.706 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.402 -6.972 3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.111 -6.511 3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.906 -5.288 3.656 1.00 0.00 H new ATOM 306 N LEU A 659 118.333 -4.319 -0.830 1.00 0.00 N ATOM 307 CA LEU A 659 119.406 -3.424 -1.250 1.00 0.00 C ATOM 308 C LEU A 659 119.394 -3.238 -2.764 1.00 0.00 C ATOM 309 O LEU A 659 119.642 -2.142 -3.267 1.00 0.00 O ATOM 310 CB LEU A 659 120.762 -3.976 -0.803 1.00 0.00 C ATOM 311 CG LEU A 659 121.093 -3.756 0.673 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.183 -4.718 1.124 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.519 -2.317 0.915 1.00 0.00 C ATOM 0 H LEU A 659 118.650 -5.219 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 659 119.244 -2.454 -0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.788 -5.046 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.543 -3.515 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 659 120.196 -3.952 1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.406 -4.547 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.842 -5.744 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.083 -4.552 0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.751 -2.179 1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.403 -2.094 0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.709 -1.645 0.630 1.00 0.00 H new ATOM 325 N GLN A 660 119.104 -4.316 -3.487 1.00 0.00 N ATOM 326 CA GLN A 660 119.059 -4.271 -4.944 1.00 0.00 C ATOM 327 C GLN A 660 118.027 -3.256 -5.426 1.00 0.00 C ATOM 328 O GLN A 660 118.327 -2.395 -6.254 1.00 0.00 O ATOM 329 CB GLN A 660 118.733 -5.655 -5.507 1.00 0.00 C ATOM 330 CG GLN A 660 119.919 -6.605 -5.512 1.00 0.00 C ATOM 331 CD GLN A 660 119.503 -8.055 -5.665 1.00 0.00 C ATOM 332 OE1 GLN A 660 118.823 -8.613 -4.804 1.00 0.00 O ATOM 333 NE2 GLN A 660 119.911 -8.674 -6.766 1.00 0.00 N ATOM 0 H GLN A 660 118.897 -5.231 -3.087 1.00 0.00 H new ATOM 0 HA GLN A 660 120.040 -3.962 -5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 660 117.927 -6.096 -4.920 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.362 -5.545 -6.526 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.592 -6.336 -6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.478 -6.487 -4.584 1.00 0.00 H new ATOM 0 HE21 GLN A 660 120.473 -8.173 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 660 119.662 -9.650 -6.924 1.00 0.00 H new ATOM 342 N SER A 661 116.810 -3.364 -4.902 1.00 0.00 N ATOM 343 CA SER A 661 115.733 -2.455 -5.279 1.00 0.00 C ATOM 344 C SER A 661 116.100 -1.010 -4.953 1.00 0.00 C ATOM 345 O SER A 661 115.675 -0.081 -5.640 1.00 0.00 O ATOM 346 CB SER A 661 114.438 -2.839 -4.561 1.00 0.00 C ATOM 347 OG SER A 661 113.742 -3.850 -5.268 1.00 0.00 O ATOM 0 H SER A 661 116.545 -4.071 -4.216 1.00 0.00 H new ATOM 0 HA SER A 661 115.582 -2.538 -6.355 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.667 -3.187 -3.554 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.802 -1.960 -4.457 1.00 0.00 H new ATOM 0 HG SER A 661 112.919 -4.078 -4.787 1.00 0.00 H new ATOM 353 N PHE A 662 116.894 -0.830 -3.902 1.00 0.00 N ATOM 354 CA PHE A 662 117.318 0.502 -3.486 1.00 0.00 C ATOM 355 C PHE A 662 118.294 1.102 -4.493 1.00 0.00 C ATOM 356 O PHE A 662 118.331 2.316 -4.689 1.00 0.00 O ATOM 357 CB PHE A 662 117.967 0.443 -2.102 1.00 0.00 C ATOM 358 CG PHE A 662 118.173 1.794 -1.478 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.146 2.654 -1.962 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.394 2.204 -0.408 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.338 3.897 -1.391 1.00 0.00 C ATOM 362 CE2 PHE A 662 117.583 3.445 0.169 1.00 0.00 C ATOM 363 CZ PHE A 662 118.555 4.294 -0.324 1.00 0.00 C ATOM 0 H PHE A 662 117.256 -1.588 -3.324 1.00 0.00 H new ATOM 0 HA PHE A 662 116.435 1.140 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.344 -0.162 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 662 118.930 -0.062 -2.182 1.00 0.00 H new ATOM 0 HD1 PHE A 662 119.761 2.349 -2.795 1.00 0.00 H new ATOM 0 HD2 PHE A 662 116.630 1.546 -0.021 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.099 4.558 -1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 662 116.971 3.751 1.005 1.00 0.00 H new ATOM 0 HZ PHE A 662 118.702 5.266 0.124 1.00 0.00 H new ATOM 373 N ILE A 663 119.084 0.241 -5.129 1.00 0.00 N ATOM 374 CA ILE A 663 120.059 0.687 -6.116 1.00 0.00 C ATOM 375 C ILE A 663 119.382 1.047 -7.434 1.00 0.00 C ATOM 376 O ILE A 663 119.825 1.948 -8.146 1.00 0.00 O ATOM 377 CB ILE A 663 121.127 -0.394 -6.378 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.733 -0.878 -5.060 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.212 0.144 -7.300 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.065 -2.355 -5.053 1.00 0.00 C ATOM 0 H ILE A 663 119.067 -0.768 -4.978 1.00 0.00 H new ATOM 0 HA ILE A 663 120.542 1.574 -5.706 1.00 0.00 H new ATOM 0 HB ILE A 663 120.648 -1.242 -6.868 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.640 -0.309 -4.856 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.035 -0.667 -4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.958 -0.631 -7.475 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.768 0.441 -8.250 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.688 1.008 -6.836 1.00 0.00 H new ATOM 0 HD11 ILE A 663 122.491 -2.628 -4.087 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.157 -2.933 -5.225 1.00 0.00 H new ATOM 0 HD13 ILE A 663 122.787 -2.569 -5.841 1.00 0.00 H new ATOM 392 N GLN A 664 118.303 0.337 -7.752 1.00 0.00 N ATOM 393 CA GLN A 664 117.564 0.582 -8.985 1.00 0.00 C ATOM 394 C GLN A 664 116.568 1.723 -8.805 1.00 0.00 C ATOM 395 O GLN A 664 116.274 2.458 -9.748 1.00 0.00 O ATOM 396 CB GLN A 664 116.830 -0.686 -9.424 1.00 0.00 C ATOM 397 CG GLN A 664 117.706 -1.929 -9.416 1.00 0.00 C ATOM 398 CD GLN A 664 117.210 -2.998 -10.369 1.00 0.00 C ATOM 399 OE1 GLN A 664 116.726 -2.698 -11.461 1.00 0.00 O ATOM 400 NE2 GLN A 664 117.325 -4.256 -9.959 1.00 0.00 N ATOM 0 H GLN A 664 117.922 -0.411 -7.173 1.00 0.00 H new ATOM 0 HA GLN A 664 118.279 0.866 -9.757 1.00 0.00 H new ATOM 0 HB2 GLN A 664 115.977 -0.849 -8.765 1.00 0.00 H new ATOM 0 HB3 GLN A 664 116.434 -0.537 -10.428 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.725 -1.652 -9.685 1.00 0.00 H new ATOM 0 HG3 GLN A 664 117.743 -2.337 -8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 664 117.732 -4.460 -9.046 1.00 0.00 H new ATOM 0 HE22 GLN A 664 117.006 -5.018 -10.557 1.00 0.00 H new ATOM 409 N ASP A 665 116.053 1.866 -7.589 1.00 0.00 N ATOM 410 CA ASP A 665 115.089 2.918 -7.285 1.00 0.00 C ATOM 411 C ASP A 665 115.799 4.225 -6.949 1.00 0.00 C ATOM 412 O ASP A 665 115.671 5.216 -7.669 1.00 0.00 O ATOM 413 CB ASP A 665 114.192 2.496 -6.120 1.00 0.00 C ATOM 414 CG ASP A 665 113.137 1.490 -6.537 1.00 0.00 C ATOM 415 OD1 ASP A 665 113.512 0.365 -6.929 1.00 0.00 O ATOM 416 OD2 ASP A 665 111.937 1.826 -6.472 1.00 0.00 O1- ATOM 0 H ASP A 665 116.287 1.267 -6.797 1.00 0.00 H new ATOM 0 HA ASP A 665 114.472 3.078 -8.169 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.807 2.067 -5.329 1.00 0.00 H new ATOM 0 HB3 ASP A 665 113.705 3.377 -5.703 1.00 0.00 H new ATOM 421 N VAL A 666 116.546 4.222 -5.850 1.00 0.00 N ATOM 422 CA VAL A 666 117.276 5.407 -5.419 1.00 0.00 C ATOM 423 C VAL A 666 118.501 5.648 -6.294 1.00 0.00 C ATOM 424 O VAL A 666 118.566 6.632 -7.032 1.00 0.00 O ATOM 425 CB VAL A 666 117.723 5.289 -3.950 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.302 6.607 -3.460 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.562 4.849 -3.072 1.00 0.00 C ATOM 0 H VAL A 666 116.661 3.411 -5.242 1.00 0.00 H new ATOM 0 HA VAL A 666 116.593 6.251 -5.516 1.00 0.00 H new ATOM 0 HB VAL A 666 118.503 4.531 -3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.612 6.504 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.164 6.875 -4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.545 7.388 -3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.897 4.771 -2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.757 5.581 -3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.198 3.879 -3.409 1.00 0.00 H new ATOM 437 N GLY A 667 119.471 4.744 -6.207 1.00 0.00 N ATOM 438 CA GLY A 667 120.681 4.877 -6.997 1.00 0.00 C ATOM 439 C GLY A 667 121.918 4.415 -6.250 1.00 0.00 C ATOM 440 O GLY A 667 121.852 3.489 -5.441 1.00 0.00 O ATOM 0 H GLY A 667 119.441 3.922 -5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.577 4.298 -7.914 1.00 0.00 H new ATOM 0 HA3 GLY A 667 120.806 5.919 -7.291 1.00 0.00 H new ATOM 444 N LEU A 668 123.047 5.060 -6.524 1.00 0.00 N ATOM 445 CA LEU A 668 124.305 4.710 -5.874 1.00 0.00 C ATOM 446 C LEU A 668 124.926 5.930 -5.200 1.00 0.00 C ATOM 447 O LEU A 668 126.147 6.042 -5.100 1.00 0.00 O ATOM 448 CB LEU A 668 125.283 4.121 -6.894 1.00 0.00 C ATOM 449 CG LEU A 668 125.234 2.598 -7.031 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.503 2.183 -8.468 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.238 1.948 -6.090 1.00 0.00 C ATOM 0 H LEU A 668 123.117 5.828 -7.192 1.00 0.00 H new ATOM 0 HA LEU A 668 124.096 3.962 -5.109 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.080 4.565 -7.868 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.295 4.413 -6.615 1.00 0.00 H new ATOM 0 HG LEU A 668 124.235 2.258 -6.758 1.00 0.00 H new ATOM 0 HD11 LEU A 668 125.464 1.097 -8.546 1.00 0.00 H new ATOM 0 HD12 LEU A 668 124.748 2.621 -9.121 1.00 0.00 H new ATOM 0 HD13 LEU A 668 126.490 2.533 -8.769 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.191 0.865 -6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.242 2.294 -6.334 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.001 2.219 -5.061 1.00 0.00 H new ATOM 463 N TYR A 669 124.077 6.841 -4.736 1.00 0.00 N ATOM 464 CA TYR A 669 124.543 8.051 -4.071 1.00 0.00 C ATOM 465 C TYR A 669 123.659 8.389 -2.870 1.00 0.00 C ATOM 466 O TYR A 669 122.995 9.425 -2.849 1.00 0.00 O ATOM 467 CB TYR A 669 124.563 9.223 -5.054 1.00 0.00 C ATOM 468 CG TYR A 669 125.851 9.334 -5.839 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.180 8.393 -6.804 1.00 0.00 C ATOM 470 CD2 TYR A 669 126.734 10.382 -5.614 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.357 8.491 -7.524 1.00 0.00 C ATOM 472 CE2 TYR A 669 127.912 10.487 -6.330 1.00 0.00 C ATOM 473 CZ TYR A 669 128.219 9.540 -7.283 1.00 0.00 C ATOM 474 OH TYR A 669 129.390 9.641 -7.996 1.00 0.00 O ATOM 0 H TYR A 669 123.063 6.764 -4.809 1.00 0.00 H new ATOM 0 HA TYR A 669 125.556 7.871 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.731 9.116 -5.750 1.00 0.00 H new ATOM 0 HB3 TYR A 669 124.402 10.150 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 669 125.506 7.571 -6.996 1.00 0.00 H new ATOM 0 HD2 TYR A 669 126.497 11.126 -4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 669 127.600 7.750 -8.271 1.00 0.00 H new ATOM 0 HE2 TYR A 669 128.589 11.308 -6.143 1.00 0.00 H new ATOM 0 HH TYR A 669 129.882 10.437 -7.705 1.00 0.00 H new ATOM 484 N PRO A 670 123.641 7.512 -1.852 1.00 0.00 N ATOM 485 CA PRO A 670 122.834 7.721 -0.645 1.00 0.00 C ATOM 486 C PRO A 670 123.390 8.835 0.237 1.00 0.00 C ATOM 487 O PRO A 670 124.540 9.245 0.085 1.00 0.00 O ATOM 488 CB PRO A 670 122.921 6.375 0.075 1.00 0.00 C ATOM 489 CG PRO A 670 124.212 5.787 -0.377 1.00 0.00 C ATOM 490 CD PRO A 670 124.403 6.251 -1.795 1.00 0.00 C ATOM 0 HA PRO A 670 121.815 8.028 -0.882 1.00 0.00 H new ATOM 0 HB2 PRO A 670 122.902 6.503 1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.080 5.732 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.035 6.118 0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.186 4.699 -0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.456 6.408 -2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.024 5.521 -2.510 1.00 0.00 H new ATOM 498 N ASP A 671 122.564 9.318 1.159 1.00 0.00 N ATOM 499 CA ASP A 671 122.972 10.383 2.068 1.00 0.00 C ATOM 500 C ASP A 671 123.136 9.851 3.487 1.00 0.00 C ATOM 501 O ASP A 671 122.783 8.710 3.777 1.00 0.00 O ATOM 502 CB ASP A 671 121.945 11.517 2.051 1.00 0.00 C ATOM 503 CG ASP A 671 122.154 12.470 0.890 1.00 0.00 C ATOM 504 OD1 ASP A 671 122.811 12.071 -0.093 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 121.660 13.615 0.967 1.00 0.00 O ATOM 0 H ASP A 671 121.608 8.989 1.297 1.00 0.00 H new ATOM 0 HA ASP A 671 123.934 10.769 1.730 1.00 0.00 H new ATOM 0 HB2 ASP A 671 120.942 11.094 1.994 1.00 0.00 H new ATOM 0 HB3 ASP A 671 122.005 12.071 2.988 1.00 0.00 H new ATOM 510 N GLU A 672 123.676 10.689 4.369 1.00 0.00 N ATOM 511 CA GLU A 672 123.888 10.303 5.760 1.00 0.00 C ATOM 512 C GLU A 672 122.582 9.852 6.408 1.00 0.00 C ATOM 513 O GLU A 672 122.581 9.009 7.306 1.00 0.00 O ATOM 514 CB GLU A 672 124.487 11.467 6.549 1.00 0.00 C ATOM 515 CG GLU A 672 126.002 11.540 6.472 1.00 0.00 C ATOM 516 CD GLU A 672 126.488 12.429 5.344 1.00 0.00 C ATOM 517 OE1 GLU A 672 126.288 13.659 5.430 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 127.066 11.895 4.374 1.00 0.00 O ATOM 0 H GLU A 672 123.974 11.638 4.145 1.00 0.00 H new ATOM 0 HA GLU A 672 124.586 9.466 5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 672 124.067 12.401 6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.189 11.378 7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.392 11.915 7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.404 10.536 6.337 1.00 0.00 H new ATOM 525 N GLU A 673 121.472 10.418 5.947 1.00 0.00 N ATOM 526 CA GLU A 673 120.159 10.076 6.481 1.00 0.00 C ATOM 527 C GLU A 673 119.742 8.673 6.045 1.00 0.00 C ATOM 528 O GLU A 673 119.001 7.988 6.750 1.00 0.00 O ATOM 529 CB GLU A 673 119.117 11.098 6.023 1.00 0.00 C ATOM 530 CG GLU A 673 118.180 11.548 7.133 1.00 0.00 C ATOM 531 CD GLU A 673 116.898 12.159 6.600 1.00 0.00 C ATOM 532 OE1 GLU A 673 115.969 11.394 6.269 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 116.824 13.403 6.513 1.00 0.00 O ATOM 0 H GLU A 673 121.456 11.116 5.204 1.00 0.00 H new ATOM 0 HA GLU A 673 120.220 10.094 7.569 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.629 11.969 5.615 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.528 10.667 5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.936 10.695 7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 673 118.691 12.276 7.763 1.00 0.00 H new ATOM 540 N ALA A 674 120.223 8.253 4.878 1.00 0.00 N ATOM 541 CA ALA A 674 119.899 6.934 4.350 1.00 0.00 C ATOM 542 C ALA A 674 120.733 5.850 5.026 1.00 0.00 C ATOM 543 O ALA A 674 120.231 4.766 5.326 1.00 0.00 O ATOM 544 CB ALA A 674 120.113 6.904 2.844 1.00 0.00 C ATOM 0 H ALA A 674 120.838 8.807 4.282 1.00 0.00 H new ATOM 0 HA ALA A 674 118.849 6.732 4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.868 5.913 2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.470 7.646 2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.155 7.132 2.620 1.00 0.00 H new ATOM 550 N ILE A 675 122.006 6.149 5.263 1.00 0.00 N ATOM 551 CA ILE A 675 122.907 5.198 5.903 1.00 0.00 C ATOM 552 C ILE A 675 122.414 4.831 7.299 1.00 0.00 C ATOM 553 O ILE A 675 122.487 3.671 7.708 1.00 0.00 O ATOM 554 CB ILE A 675 124.339 5.761 6.007 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.821 6.250 4.640 1.00 0.00 C ATOM 556 CG2 ILE A 675 125.286 4.704 6.557 1.00 0.00 C ATOM 557 CD1 ILE A 675 124.765 5.190 3.561 1.00 0.00 C ATOM 0 H ILE A 675 122.437 7.042 5.022 1.00 0.00 H new ATOM 0 HA ILE A 675 122.922 4.305 5.278 1.00 0.00 H new ATOM 0 HB ILE A 675 124.329 6.608 6.693 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.213 7.101 4.333 1.00 0.00 H new ATOM 0 HG13 ILE A 675 125.846 6.608 4.733 1.00 0.00 H new ATOM 0 HG21 ILE A 675 126.293 5.117 6.624 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.953 4.397 7.548 1.00 0.00 H new ATOM 0 HG23 ILE A 675 125.292 3.840 5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 675 125.122 5.609 2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.396 4.348 3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 675 123.737 4.849 3.439 1.00 0.00 H new ATOM 569 N GLN A 676 121.911 5.823 8.025 1.00 0.00 N ATOM 570 CA GLN A 676 121.405 5.602 9.374 1.00 0.00 C ATOM 571 C GLN A 676 120.119 4.784 9.347 1.00 0.00 C ATOM 572 O GLN A 676 119.942 3.863 10.145 1.00 0.00 O ATOM 573 CB GLN A 676 121.157 6.941 10.074 1.00 0.00 C ATOM 574 CG GLN A 676 122.434 7.673 10.457 1.00 0.00 C ATOM 575 CD GLN A 676 122.352 8.307 11.832 1.00 0.00 C ATOM 576 OE1 GLN A 676 121.628 7.830 12.706 1.00 0.00 O ATOM 577 NE2 GLN A 676 123.098 9.387 12.031 1.00 0.00 N ATOM 0 H GLN A 676 121.843 6.788 7.702 1.00 0.00 H new ATOM 0 HA GLN A 676 122.158 5.042 9.930 1.00 0.00 H new ATOM 0 HB2 GLN A 676 120.564 7.580 9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.564 6.768 10.972 1.00 0.00 H new ATOM 0 HG2 GLN A 676 123.270 6.974 10.432 1.00 0.00 H new ATOM 0 HG3 GLN A 676 122.642 8.445 9.717 1.00 0.00 H new ATOM 0 HE21 GLN A 676 123.684 9.748 11.278 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.086 9.856 12.937 1.00 0.00 H new ATOM 586 N THR A 677 119.227 5.125 8.425 1.00 0.00 N ATOM 587 CA THR A 677 117.957 4.421 8.294 1.00 0.00 C ATOM 588 C THR A 677 118.156 3.041 7.676 1.00 0.00 C ATOM 589 O THR A 677 117.417 2.102 7.976 1.00 0.00 O ATOM 590 CB THR A 677 116.960 5.216 7.431 1.00 0.00 C ATOM 591 OG1 THR A 677 116.861 6.562 7.911 1.00 0.00 O ATOM 592 CG2 THR A 677 115.585 4.563 7.454 1.00 0.00 C ATOM 0 H THR A 677 119.359 5.884 7.757 1.00 0.00 H new ATOM 0 HA THR A 677 117.551 4.313 9.300 1.00 0.00 H new ATOM 0 HB THR A 677 117.326 5.222 6.404 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.589 7.098 7.534 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.897 5.142 6.838 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.657 3.548 7.062 1.00 0.00 H new ATOM 0 HG23 THR A 677 115.215 4.531 8.479 1.00 0.00 H new ATOM 600 N LEU A 678 119.159 2.924 6.813 1.00 0.00 N ATOM 601 CA LEU A 678 119.456 1.658 6.153 1.00 0.00 C ATOM 602 C LEU A 678 119.967 0.629 7.155 1.00 0.00 C ATOM 603 O LEU A 678 119.613 -0.549 7.087 1.00 0.00 O ATOM 604 CB LEU A 678 120.490 1.865 5.045 1.00 0.00 C ATOM 605 CG LEU A 678 119.912 2.260 3.685 1.00 0.00 C ATOM 606 CD1 LEU A 678 121.030 2.574 2.701 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.022 1.151 3.145 1.00 0.00 C ATOM 0 H LEU A 678 119.780 3.690 6.554 1.00 0.00 H new ATOM 0 HA LEU A 678 118.533 1.282 5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 678 121.191 2.637 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 678 121.062 0.945 4.926 1.00 0.00 H new ATOM 0 HG LEU A 678 119.306 3.157 3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 678 120.600 2.853 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 678 121.630 3.400 3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 678 121.661 1.694 2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 678 118.618 1.447 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 678 119.607 0.238 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 678 118.202 0.971 3.840 1.00 0.00 H new ATOM 619 N SER A 679 120.801 1.080 8.086 1.00 0.00 N ATOM 620 CA SER A 679 121.362 0.200 9.104 1.00 0.00 C ATOM 621 C SER A 679 120.268 -0.338 10.021 1.00 0.00 C ATOM 622 O SER A 679 120.246 -1.523 10.349 1.00 0.00 O ATOM 623 CB SER A 679 122.416 0.942 9.926 1.00 0.00 C ATOM 624 OG SER A 679 121.813 1.870 10.812 1.00 0.00 O ATOM 0 H SER A 679 121.104 2.052 8.156 1.00 0.00 H new ATOM 0 HA SER A 679 121.834 -0.643 8.600 1.00 0.00 H new ATOM 0 HB2 SER A 679 123.009 0.225 10.494 1.00 0.00 H new ATOM 0 HB3 SER A 679 123.101 1.465 9.258 1.00 0.00 H new ATOM 0 HG SER A 679 121.202 2.450 10.312 1.00 0.00 H new ATOM 630 N ALA A 680 119.363 0.544 10.433 1.00 0.00 N ATOM 631 CA ALA A 680 118.266 0.159 11.312 1.00 0.00 C ATOM 632 C ALA A 680 117.265 -0.730 10.584 1.00 0.00 C ATOM 633 O ALA A 680 116.851 -1.769 11.098 1.00 0.00 O ATOM 634 CB ALA A 680 117.574 1.395 11.865 1.00 0.00 C ATOM 0 H ALA A 680 119.368 1.530 10.172 1.00 0.00 H new ATOM 0 HA ALA A 680 118.682 -0.412 12.142 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.757 1.092 12.520 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.290 1.991 12.431 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.178 1.989 11.042 1.00 0.00 H new ATOM 640 N GLN A 681 116.878 -0.315 9.381 1.00 0.00 N ATOM 641 CA GLN A 681 115.923 -1.073 8.581 1.00 0.00 C ATOM 642 C GLN A 681 116.474 -2.454 8.241 1.00 0.00 C ATOM 643 O GLN A 681 115.844 -3.472 8.523 1.00 0.00 O ATOM 644 CB GLN A 681 115.589 -0.314 7.295 1.00 0.00 C ATOM 645 CG GLN A 681 114.196 -0.609 6.759 1.00 0.00 C ATOM 646 CD GLN A 681 114.220 -1.226 5.375 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.918 -2.212 5.133 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.458 -0.649 4.455 1.00 0.00 N ATOM 0 H GLN A 681 117.211 0.542 8.940 1.00 0.00 H new ATOM 0 HA GLN A 681 115.013 -1.199 9.168 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.679 0.756 7.481 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.324 -0.568 6.532 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.683 -1.284 7.444 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.619 0.315 6.730 1.00 0.00 H new ATOM 0 HE21 GLN A 681 112.895 0.166 4.697 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.435 -1.021 3.505 1.00 0.00 H new ATOM 657 N LEU A 682 117.657 -2.481 7.635 1.00 0.00 N ATOM 658 CA LEU A 682 118.295 -3.737 7.257 1.00 0.00 C ATOM 659 C LEU A 682 118.866 -4.457 8.476 1.00 0.00 C ATOM 660 O LEU A 682 119.161 -5.651 8.419 1.00 0.00 O ATOM 661 CB LEU A 682 119.406 -3.480 6.238 1.00 0.00 C ATOM 662 CG LEU A 682 118.926 -3.062 4.847 1.00 0.00 C ATOM 663 CD1 LEU A 682 120.089 -2.540 4.015 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.250 -4.229 4.144 1.00 0.00 C ATOM 0 H LEU A 682 118.193 -1.647 7.395 1.00 0.00 H new ATOM 0 HA LEU A 682 117.535 -4.376 6.808 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.063 -2.702 6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 682 120.006 -4.385 6.142 1.00 0.00 H new ATOM 0 HG LEU A 682 118.197 -2.259 4.961 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.728 -2.247 3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.532 -1.676 4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.841 -3.322 3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.915 -3.914 3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.958 -5.052 4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.392 -4.559 4.730 1.00 0.00 H new ATOM 676 N ASP A 683 119.019 -3.728 9.580 1.00 0.00 N ATOM 677 CA ASP A 683 119.556 -4.304 10.810 1.00 0.00 C ATOM 678 C ASP A 683 121.019 -4.693 10.632 1.00 0.00 C ATOM 679 O ASP A 683 121.494 -5.659 11.231 1.00 0.00 O ATOM 680 CB ASP A 683 118.737 -5.526 11.230 1.00 0.00 C ATOM 681 CG ASP A 683 118.590 -5.633 12.736 1.00 0.00 C ATOM 682 OD1 ASP A 683 119.517 -5.204 13.455 1.00 0.00 O ATOM 683 OD2 ASP A 683 117.547 -6.143 13.196 1.00 0.00 O1- ATOM 0 H ASP A 683 118.779 -2.739 9.647 1.00 0.00 H new ATOM 0 HA ASP A 683 119.491 -3.549 11.593 1.00 0.00 H new ATOM 0 HB2 ASP A 683 117.748 -5.472 10.774 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.215 -6.429 10.849 1.00 0.00 H new ATOM 688 N LEU A 684 121.731 -3.934 9.804 1.00 0.00 N ATOM 689 CA LEU A 684 123.141 -4.195 9.545 1.00 0.00 C ATOM 690 C LEU A 684 123.998 -2.999 9.953 1.00 0.00 C ATOM 691 O LEU A 684 123.553 -1.853 9.879 1.00 0.00 O ATOM 692 CB LEU A 684 123.357 -4.512 8.063 1.00 0.00 C ATOM 693 CG LEU A 684 123.159 -5.979 7.679 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.434 -6.184 6.198 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.058 -6.874 8.519 1.00 0.00 C ATOM 0 H LEU A 684 121.352 -3.132 9.301 1.00 0.00 H new ATOM 0 HA LEU A 684 123.443 -5.056 10.141 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.672 -3.902 7.473 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.368 -4.213 7.787 1.00 0.00 H new ATOM 0 HG LEU A 684 122.122 -6.251 7.876 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.288 -7.234 5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.750 -5.570 5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 684 124.461 -5.896 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 684 123.905 -7.915 8.233 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.100 -6.602 8.353 1.00 0.00 H new ATOM 0 HD23 LEU A 684 123.814 -6.748 9.574 1.00 0.00 H new ATOM 707 N PRO A 685 125.246 -3.247 10.391 1.00 0.00 N ATOM 708 CA PRO A 685 126.163 -2.182 10.809 1.00 0.00 C ATOM 709 C PRO A 685 126.247 -1.053 9.787 1.00 0.00 C ATOM 710 O PRO A 685 125.667 -1.137 8.705 1.00 0.00 O ATOM 711 CB PRO A 685 127.506 -2.901 10.928 1.00 0.00 C ATOM 712 CG PRO A 685 127.151 -4.314 11.233 1.00 0.00 C ATOM 713 CD PRO A 685 125.859 -4.584 10.511 1.00 0.00 C ATOM 0 HA PRO A 685 125.838 -1.702 11.732 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.078 -2.827 10.003 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.119 -2.467 11.718 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.934 -4.994 10.898 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.036 -4.464 12.307 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.032 -5.036 9.534 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.222 -5.269 11.071 1.00 0.00 H new ATOM 721 N LYS A 686 126.974 0.003 10.138 1.00 0.00 N ATOM 722 CA LYS A 686 127.134 1.149 9.251 1.00 0.00 C ATOM 723 C LYS A 686 128.189 0.875 8.186 1.00 0.00 C ATOM 724 O LYS A 686 127.933 1.022 6.992 1.00 0.00 O ATOM 725 CB LYS A 686 127.515 2.394 10.056 1.00 0.00 C ATOM 726 CG LYS A 686 126.318 3.186 10.554 1.00 0.00 C ATOM 727 CD LYS A 686 126.740 4.531 11.126 1.00 0.00 C ATOM 728 CE LYS A 686 125.919 4.896 12.354 1.00 0.00 C ATOM 729 NZ LYS A 686 126.686 5.756 13.297 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.461 0.089 11.030 1.00 0.00 H new ATOM 0 HA LYS A 686 126.181 1.324 8.752 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.122 2.093 10.910 1.00 0.00 H new ATOM 0 HB3 LYS A 686 128.136 3.041 9.436 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.617 3.342 9.734 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.793 2.613 11.318 1.00 0.00 H new ATOM 0 HD2 LYS A 686 127.797 4.500 11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.623 5.304 10.366 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.012 5.416 12.044 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.606 3.986 12.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 126.093 5.983 14.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 127.538 5.251 13.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 126.963 6.636 12.817 1.00 0.00 H new ATOM 743 N TYR A 687 129.378 0.475 8.627 1.00 0.00 N ATOM 744 CA TYR A 687 130.474 0.182 7.708 1.00 0.00 C ATOM 745 C TYR A 687 130.084 -0.919 6.725 1.00 0.00 C ATOM 746 O TYR A 687 130.551 -0.940 5.587 1.00 0.00 O ATOM 747 CB TYR A 687 131.727 -0.230 8.489 1.00 0.00 C ATOM 748 CG TYR A 687 131.615 -1.584 9.154 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.106 -1.709 10.441 1.00 0.00 C ATOM 750 CD2 TYR A 687 132.020 -2.737 8.494 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.004 -2.944 11.051 1.00 0.00 C ATOM 752 CE2 TYR A 687 131.920 -3.977 9.096 1.00 0.00 C ATOM 753 CZ TYR A 687 131.411 -4.075 10.374 1.00 0.00 C ATOM 754 OH TYR A 687 131.312 -5.308 10.978 1.00 0.00 O ATOM 0 H TYR A 687 129.607 0.346 9.613 1.00 0.00 H new ATOM 0 HA TYR A 687 130.690 1.087 7.140 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.580 -0.238 7.811 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.933 0.522 9.250 1.00 0.00 H new ATOM 0 HD1 TYR A 687 130.785 -0.826 10.973 1.00 0.00 H new ATOM 0 HD2 TYR A 687 132.420 -2.663 7.493 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.608 -3.024 12.053 1.00 0.00 H new ATOM 0 HE2 TYR A 687 132.239 -4.864 8.569 1.00 0.00 H new ATOM 0 HH TYR A 687 131.640 -5.999 10.366 1.00 0.00 H new ATOM 764 N THR A 688 129.227 -1.830 7.173 1.00 0.00 N ATOM 765 CA THR A 688 128.775 -2.932 6.333 1.00 0.00 C ATOM 766 C THR A 688 128.041 -2.419 5.099 1.00 0.00 C ATOM 767 O THR A 688 128.214 -2.944 3.999 1.00 0.00 O ATOM 768 CB THR A 688 127.847 -3.886 7.108 1.00 0.00 C ATOM 769 OG1 THR A 688 128.460 -4.271 8.343 1.00 0.00 O ATOM 770 CG2 THR A 688 127.531 -5.125 6.284 1.00 0.00 C ATOM 0 H THR A 688 128.832 -1.827 8.113 1.00 0.00 H new ATOM 0 HA THR A 688 129.666 -3.477 6.022 1.00 0.00 H new ATOM 0 HB THR A 688 126.915 -3.360 7.314 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.420 -4.076 8.307 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.874 -5.783 6.853 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.036 -4.830 5.359 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.456 -5.651 6.049 1.00 0.00 H new ATOM 778 N ILE A 689 127.222 -1.390 5.288 1.00 0.00 N ATOM 779 CA ILE A 689 126.463 -0.807 4.189 1.00 0.00 C ATOM 780 C ILE A 689 127.356 0.044 3.293 1.00 0.00 C ATOM 781 O ILE A 689 127.214 0.035 2.070 1.00 0.00 O ATOM 782 CB ILE A 689 125.300 0.061 4.706 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.488 -0.706 5.752 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.408 0.498 3.553 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.413 0.128 6.415 1.00 0.00 C ATOM 0 H ILE A 689 127.067 -0.943 6.192 1.00 0.00 H new ATOM 0 HA ILE A 689 126.058 -1.638 3.611 1.00 0.00 H new ATOM 0 HB ILE A 689 125.715 0.953 5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 689 124.024 -1.571 5.277 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.164 -1.087 6.517 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.592 1.110 3.936 1.00 0.00 H new ATOM 0 HG22 ILE A 689 124.993 1.079 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.999 -0.382 3.056 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.878 -0.481 7.144 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.872 0.979 6.919 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.714 0.487 5.660 1.00 0.00 H new ATOM 797 N ILE A 690 128.278 0.778 3.909 1.00 0.00 N ATOM 798 CA ILE A 690 129.195 1.632 3.164 1.00 0.00 C ATOM 799 C ILE A 690 130.133 0.802 2.295 1.00 0.00 C ATOM 800 O ILE A 690 130.271 1.053 1.097 1.00 0.00 O ATOM 801 CB ILE A 690 130.034 2.516 4.110 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.123 3.294 5.060 1.00 0.00 C ATOM 803 CG2 ILE A 690 130.909 3.471 3.309 1.00 0.00 C ATOM 804 CD1 ILE A 690 129.867 3.967 6.195 1.00 0.00 C ATOM 0 H ILE A 690 128.409 0.798 4.920 1.00 0.00 H new ATOM 0 HA ILE A 690 128.585 2.273 2.527 1.00 0.00 H new ATOM 0 HB ILE A 690 130.682 1.871 4.703 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.581 4.050 4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.380 2.614 5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.494 4.087 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.581 2.899 2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.279 4.111 2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.158 4.500 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.387 3.214 6.786 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.591 4.672 5.788 1.00 0.00 H new ATOM 816 N LYS A 691 130.775 -0.190 2.904 1.00 0.00 N ATOM 817 CA LYS A 691 131.699 -1.059 2.185 1.00 0.00 C ATOM 818 C LYS A 691 130.993 -1.775 1.037 1.00 0.00 C ATOM 819 O LYS A 691 131.596 -2.050 0.001 1.00 0.00 O ATOM 820 CB LYS A 691 132.314 -2.084 3.140 1.00 0.00 C ATOM 821 CG LYS A 691 133.389 -2.945 2.498 1.00 0.00 C ATOM 822 CD LYS A 691 134.449 -3.357 3.506 1.00 0.00 C ATOM 823 CE LYS A 691 135.689 -2.485 3.401 1.00 0.00 C ATOM 824 NZ LYS A 691 136.937 -3.263 3.632 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.672 -0.412 3.894 1.00 0.00 H new ATOM 0 HA LYS A 691 132.492 -0.439 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 691 132.742 -1.561 3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.524 -2.730 3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 691 132.933 -3.835 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.857 -2.396 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.040 -3.289 4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 691 134.722 -4.400 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 691 135.726 -2.024 2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 691 135.626 -1.676 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 137.760 -2.632 3.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 136.914 -3.682 4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 137.011 -4.020 2.922 1.00 0.00 H new ATOM 838 N PHE A 692 129.712 -2.072 1.231 1.00 0.00 N ATOM 839 CA PHE A 692 128.923 -2.755 0.212 1.00 0.00 C ATOM 840 C PHE A 692 128.596 -1.815 -0.945 1.00 0.00 C ATOM 841 O PHE A 692 128.954 -2.079 -2.092 1.00 0.00 O ATOM 842 CB PHE A 692 127.630 -3.301 0.820 1.00 0.00 C ATOM 843 CG PHE A 692 126.779 -4.058 -0.159 1.00 0.00 C ATOM 844 CD1 PHE A 692 125.931 -3.385 -1.025 1.00 0.00 C ATOM 845 CD2 PHE A 692 126.824 -5.441 -0.214 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.146 -4.077 -1.927 1.00 0.00 C ATOM 847 CE2 PHE A 692 126.040 -6.140 -1.114 1.00 0.00 C ATOM 848 CZ PHE A 692 125.200 -5.456 -1.971 1.00 0.00 C ATOM 0 H PHE A 692 129.198 -1.851 2.084 1.00 0.00 H new ATOM 0 HA PHE A 692 129.515 -3.585 -0.174 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.879 -3.956 1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 692 127.051 -2.472 1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 692 125.883 -2.306 -0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 692 127.479 -5.980 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 692 124.491 -3.540 -2.597 1.00 0.00 H new ATOM 0 HE2 PHE A 692 126.085 -7.219 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.586 -5.999 -2.674 1.00 0.00 H new ATOM 858 N PHE A 693 127.916 -0.716 -0.633 1.00 0.00 N ATOM 859 CA PHE A 693 127.540 0.262 -1.648 1.00 0.00 C ATOM 860 C PHE A 693 128.774 0.829 -2.343 1.00 0.00 C ATOM 861 O PHE A 693 128.774 1.038 -3.558 1.00 0.00 O ATOM 862 CB PHE A 693 126.731 1.397 -1.016 1.00 0.00 C ATOM 863 CG PHE A 693 125.253 1.126 -0.971 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.460 1.345 -2.084 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.658 0.653 0.189 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.102 1.096 -2.045 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.300 0.403 0.235 1.00 0.00 C ATOM 868 CZ PHE A 693 122.521 0.625 -0.884 1.00 0.00 C ATOM 0 H PHE A 693 127.615 -0.481 0.313 1.00 0.00 H new ATOM 0 HA PHE A 693 126.926 -0.243 -2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.092 1.569 -0.002 1.00 0.00 H new ATOM 0 HB3 PHE A 693 126.907 2.315 -1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 693 124.909 1.715 -2.994 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.263 0.478 1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.495 1.269 -2.921 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.848 0.035 1.144 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.459 0.431 -0.851 1.00 0.00 H new ATOM 878 N GLN A 694 129.825 1.076 -1.568 1.00 0.00 N ATOM 879 CA GLN A 694 131.065 1.619 -2.111 1.00 0.00 C ATOM 880 C GLN A 694 131.662 0.675 -3.149 1.00 0.00 C ATOM 881 O GLN A 694 132.274 1.116 -4.123 1.00 0.00 O ATOM 882 CB GLN A 694 132.074 1.865 -0.988 1.00 0.00 C ATOM 883 CG GLN A 694 133.259 2.717 -1.409 1.00 0.00 C ATOM 884 CD GLN A 694 133.024 4.197 -1.178 1.00 0.00 C ATOM 885 OE1 GLN A 694 133.169 5.011 -2.092 1.00 0.00 O ATOM 886 NE2 GLN A 694 132.661 4.555 0.047 1.00 0.00 N ATOM 0 H GLN A 694 129.843 0.909 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 694 130.836 2.567 -2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.566 2.351 -0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.439 0.905 -0.623 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.143 2.402 -0.855 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.468 2.546 -2.465 1.00 0.00 H new ATOM 0 HE21 GLN A 694 132.553 3.848 0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 694 132.490 5.537 0.262 1.00 0.00 H new ATOM 895 N ASN A 695 131.482 -0.623 -2.937 1.00 0.00 N ATOM 896 CA ASN A 695 132.003 -1.629 -3.855 1.00 0.00 C ATOM 897 C ASN A 695 131.108 -1.762 -5.084 1.00 0.00 C ATOM 898 O ASN A 695 131.581 -2.070 -6.178 1.00 0.00 O ATOM 899 CB ASN A 695 132.124 -2.982 -3.149 1.00 0.00 C ATOM 900 CG ASN A 695 133.468 -3.162 -2.470 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.787 -2.468 -1.504 1.00 0.00 O ATOM 902 ND2 ASN A 695 134.265 -4.095 -2.975 1.00 0.00 N ATOM 0 H ASN A 695 130.978 -1.004 -2.136 1.00 0.00 H new ATOM 0 HA ASN A 695 132.992 -1.308 -4.181 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.330 -3.074 -2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.977 -3.782 -3.875 1.00 0.00 H new ATOM 0 HD21 ASN A 695 135.183 -4.260 -2.562 1.00 0.00 H new ATOM 0 HD22 ASN A 695 133.960 -4.647 -3.777 1.00 0.00 H new ATOM 909 N GLN A 696 129.814 -1.529 -4.895 1.00 0.00 N ATOM 910 CA GLN A 696 128.853 -1.624 -5.988 1.00 0.00 C ATOM 911 C GLN A 696 129.158 -0.597 -7.074 1.00 0.00 C ATOM 912 O GLN A 696 128.938 -0.849 -8.259 1.00 0.00 O ATOM 913 CB GLN A 696 127.431 -1.421 -5.464 1.00 0.00 C ATOM 914 CG GLN A 696 126.972 -2.510 -4.508 1.00 0.00 C ATOM 915 CD GLN A 696 126.471 -3.745 -5.231 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.883 -3.653 -6.308 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.703 -4.910 -4.639 1.00 0.00 N ATOM 0 H GLN A 696 129.406 -1.273 -3.996 1.00 0.00 H new ATOM 0 HA GLN A 696 128.934 -2.620 -6.423 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.374 -0.457 -4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 696 126.744 -1.378 -6.309 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.799 -2.787 -3.854 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.179 -2.119 -3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 696 127.195 -4.939 -3.746 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.390 -5.776 -5.077 1.00 0.00 H new ATOM 926 N ARG A 697 129.666 0.560 -6.662 1.00 0.00 N ATOM 927 CA ARG A 697 129.999 1.626 -7.601 1.00 0.00 C ATOM 928 C ARG A 697 131.043 1.157 -8.610 1.00 0.00 C ATOM 929 O ARG A 697 131.065 1.614 -9.752 1.00 0.00 O ATOM 930 CB ARG A 697 130.516 2.853 -6.847 1.00 0.00 C ATOM 931 CG ARG A 697 129.424 3.841 -6.471 1.00 0.00 C ATOM 932 CD ARG A 697 129.914 5.276 -6.562 1.00 0.00 C ATOM 933 NE ARG A 697 129.282 6.136 -5.564 1.00 0.00 N ATOM 934 CZ ARG A 697 129.645 6.175 -4.282 1.00 0.00 C ATOM 935 NH1 ARG A 697 130.632 5.406 -3.842 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 129.017 6.986 -3.442 1.00 0.00 N ATOM 0 H ARG A 697 129.856 0.784 -5.685 1.00 0.00 H new ATOM 0 HA ARG A 697 129.093 1.896 -8.143 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.025 2.524 -5.941 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.258 3.361 -7.463 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.567 3.706 -7.131 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.081 3.637 -5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 697 130.995 5.299 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 697 129.709 5.666 -7.559 1.00 0.00 H new ATOM 0 HE ARG A 697 128.519 6.742 -5.866 1.00 0.00 H new ATOM 0 HH11 ARG A 697 131.117 4.781 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 697 130.906 5.440 -2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 697 128.257 7.579 -3.777 1.00 0.00 H new ATOM 0 HH22 ARG A 697 129.293 7.017 -2.461 1.00 0.00 H new