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 Single : A 652 SER OG : rot 180:sc= 0 USER MOD Single : A 660 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 661 SER OG : rot 75:sc= 0.67 USER MOD Single : A 664 GLN : amide:sc= -0.185 K(o=-0.18,f=-2.1!) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.015) USER MOD Single : A 677 THR OG1 : rot 180:sc= 0 USER MOD Single : A 679 SER OG : rot 42:sc= 1.12 USER MOD Single : A 681 GLN : amide:sc= -0.871 K(o=-0.87,f=-3.3!) USER MOD Single : A 686 LYS NZ :NH3+ -178:sc= -0.158 (180deg=-0.163) USER MOD Single : A 687 TYR OH : rot 180:sc= -1.18 USER MOD Single : A 688 THR OG1 : rot 12:sc= -1.11 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=-0.11) USER MOD Single : A 695 ASN :FLIP amide:sc= 0.44 F(o=-0.45,f=0.44) USER MOD Single : A 696 GLN : amide:sc= -0.298 K(o=-0.3,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.399 -10.540 5.491 1.00 0.00 N ATOM 191 CA ILE A 651 124.108 -10.015 5.063 1.00 0.00 C ATOM 192 C ILE A 651 123.173 -11.142 4.637 1.00 0.00 C ATOM 193 O ILE A 651 123.580 -12.068 3.938 1.00 0.00 O ATOM 194 CB ILE A 651 124.261 -9.023 3.895 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.339 -7.985 4.218 1.00 0.00 C ATOM 196 CG2 ILE A 651 122.933 -8.342 3.600 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.558 -6.979 3.108 1.00 0.00 C ATOM 0 HA ILE A 651 123.681 -9.492 5.919 1.00 0.00 H new ATOM 0 HB ILE A 651 124.568 -9.575 3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.061 -7.455 5.129 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.278 -8.499 4.423 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.058 -7.644 2.772 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.190 -9.094 3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.598 -7.800 4.484 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.335 -6.274 3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 651 125.867 -7.499 2.201 1.00 0.00 H new ATOM 0 HD13 ILE A 651 124.631 -6.439 2.918 1.00 0.00 H new ATOM 209 N SER A 652 121.917 -11.056 5.066 1.00 0.00 N ATOM 210 CA SER A 652 120.924 -12.069 4.728 1.00 0.00 C ATOM 211 C SER A 652 120.371 -11.842 3.325 1.00 0.00 C ATOM 212 O SER A 652 120.592 -10.791 2.723 1.00 0.00 O ATOM 213 CB SER A 652 119.783 -12.053 5.747 1.00 0.00 C ATOM 214 OG SER A 652 120.260 -12.344 7.051 1.00 0.00 O ATOM 0 H SER A 652 121.564 -10.296 5.648 1.00 0.00 H new ATOM 0 HA SER A 652 121.412 -13.043 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.301 -11.076 5.742 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.026 -12.783 5.462 1.00 0.00 H new ATOM 0 HG SER A 652 119.512 -12.326 7.684 1.00 0.00 H new ATOM 220 N VAL A 653 119.652 -12.834 2.811 1.00 0.00 N ATOM 221 CA VAL A 653 119.067 -12.744 1.479 1.00 0.00 C ATOM 222 C VAL A 653 118.045 -11.613 1.406 1.00 0.00 C ATOM 223 O VAL A 653 117.924 -10.937 0.384 1.00 0.00 O ATOM 224 CB VAL A 653 118.387 -14.064 1.072 1.00 0.00 C ATOM 225 CG1 VAL A 653 117.903 -13.998 -0.369 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.338 -15.235 1.266 1.00 0.00 C ATOM 0 H VAL A 653 119.460 -13.710 3.297 1.00 0.00 H new ATOM 0 HA VAL A 653 119.884 -12.539 0.787 1.00 0.00 H new ATOM 0 HB VAL A 653 117.520 -14.215 1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.426 -14.941 -0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.185 -13.185 -0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.751 -13.821 -1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.841 -16.160 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.225 -15.089 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.631 -15.296 2.314 1.00 0.00 H new ATOM 236 N GLU A 654 117.312 -11.415 2.496 1.00 0.00 N ATOM 237 CA GLU A 654 116.300 -10.367 2.556 1.00 0.00 C ATOM 238 C GLU A 654 116.936 -8.988 2.406 1.00 0.00 C ATOM 239 O GLU A 654 116.361 -8.091 1.789 1.00 0.00 O ATOM 240 CB GLU A 654 115.531 -10.444 3.876 1.00 0.00 C ATOM 241 CG GLU A 654 114.679 -11.695 4.010 1.00 0.00 C ATOM 242 CD GLU A 654 115.453 -12.872 4.567 1.00 0.00 C ATOM 243 OE1 GLU A 654 115.805 -12.839 5.764 1.00 0.00 O ATOM 244 OE2 GLU A 654 115.709 -13.828 3.805 1.00 0.00 O1- ATOM 0 H GLU A 654 117.400 -11.966 3.350 1.00 0.00 H new ATOM 0 HA GLU A 654 115.606 -10.521 1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.240 -10.407 4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 654 114.890 -9.567 3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 654 113.830 -11.483 4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.275 -11.961 3.033 1.00 0.00 H new ATOM 251 N ALA A 655 118.126 -8.825 2.977 1.00 0.00 N ATOM 252 CA ALA A 655 118.839 -7.558 2.908 1.00 0.00 C ATOM 253 C ALA A 655 119.377 -7.306 1.503 1.00 0.00 C ATOM 254 O ALA A 655 119.355 -6.177 1.012 1.00 0.00 O ATOM 255 CB ALA A 655 119.973 -7.535 3.922 1.00 0.00 C ATOM 0 H ALA A 655 118.615 -9.557 3.493 1.00 0.00 H new ATOM 0 HA ALA A 655 118.136 -6.760 3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.498 -6.582 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.566 -7.660 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.669 -8.347 3.709 1.00 0.00 H new ATOM 261 N LEU A 656 119.860 -8.364 0.861 1.00 0.00 N ATOM 262 CA LEU A 656 120.403 -8.256 -0.487 1.00 0.00 C ATOM 263 C LEU A 656 119.334 -7.780 -1.467 1.00 0.00 C ATOM 264 O LEU A 656 119.617 -7.002 -2.379 1.00 0.00 O ATOM 265 CB LEU A 656 120.964 -9.604 -0.945 1.00 0.00 C ATOM 266 CG LEU A 656 121.765 -9.563 -2.247 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.009 -8.704 -2.084 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.141 -10.971 -2.686 1.00 0.00 C ATOM 0 H LEU A 656 119.886 -9.305 1.253 1.00 0.00 H new ATOM 0 HA LEU A 656 121.209 -7.522 -0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.602 -10.002 -0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.136 -10.302 -1.067 1.00 0.00 H new ATOM 0 HG LEU A 656 121.140 -9.116 -3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.565 -8.688 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 656 122.717 -7.688 -1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.637 -9.120 -1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.711 -10.923 -3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.747 -11.444 -1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.235 -11.556 -2.846 1.00 0.00 H new ATOM 280 N GLY A 657 118.108 -8.251 -1.270 1.00 0.00 N ATOM 281 CA GLY A 657 117.015 -7.862 -2.143 1.00 0.00 C ATOM 282 C GLY A 657 116.655 -6.397 -2.001 1.00 0.00 C ATOM 283 O GLY A 657 116.340 -5.729 -2.986 1.00 0.00 O ATOM 0 H GLY A 657 117.851 -8.895 -0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.290 -8.067 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.140 -8.472 -1.919 1.00 0.00 H new ATOM 287 N ILE A 658 116.701 -5.894 -0.770 1.00 0.00 N ATOM 288 CA ILE A 658 116.378 -4.498 -0.503 1.00 0.00 C ATOM 289 C ILE A 658 117.481 -3.574 -1.007 1.00 0.00 C ATOM 290 O ILE A 658 117.214 -2.457 -1.450 1.00 0.00 O ATOM 291 CB ILE A 658 116.164 -4.250 1.004 1.00 0.00 C ATOM 292 CG1 ILE A 658 115.174 -5.266 1.576 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.670 -2.831 1.242 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.311 -5.468 3.070 1.00 0.00 C ATOM 0 H ILE A 658 116.959 -6.433 0.057 1.00 0.00 H new ATOM 0 HA ILE A 658 115.452 -4.279 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 658 117.118 -4.373 1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 658 114.159 -4.937 1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.316 -6.223 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.524 -2.671 2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 658 116.407 -2.121 0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.725 -2.682 0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.578 -6.201 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.315 -5.827 3.298 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.139 -4.521 3.582 1.00 0.00 H new ATOM 306 N LEU A 659 118.721 -4.047 -0.935 1.00 0.00 N ATOM 307 CA LEU A 659 119.865 -3.263 -1.386 1.00 0.00 C ATOM 308 C LEU A 659 119.801 -3.019 -2.890 1.00 0.00 C ATOM 309 O LEU A 659 120.127 -1.933 -3.369 1.00 0.00 O ATOM 310 CB LEU A 659 121.170 -3.975 -1.024 1.00 0.00 C ATOM 311 CG LEU A 659 121.818 -3.513 0.283 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.143 -2.028 0.222 1.00 0.00 C ATOM 313 CD2 LEU A 659 120.909 -3.815 1.464 1.00 0.00 C ATOM 0 H LEU A 659 118.959 -4.969 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 659 119.835 -2.297 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.976 -5.045 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.882 -3.830 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 659 122.750 -4.062 0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.603 -1.717 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 659 122.833 -1.840 -0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 659 121.226 -1.461 0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.386 -3.480 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 659 119.960 -3.294 1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.728 -4.889 1.519 1.00 0.00 H new ATOM 325 N GLN A 660 119.378 -4.038 -3.632 1.00 0.00 N ATOM 326 CA GLN A 660 119.271 -3.936 -5.082 1.00 0.00 C ATOM 327 C GLN A 660 118.138 -2.995 -5.479 1.00 0.00 C ATOM 328 O GLN A 660 118.240 -2.264 -6.465 1.00 0.00 O ATOM 329 CB GLN A 660 119.043 -5.317 -5.697 1.00 0.00 C ATOM 330 CG GLN A 660 120.202 -6.276 -5.488 1.00 0.00 C ATOM 331 CD GLN A 660 119.854 -7.703 -5.864 1.00 0.00 C ATOM 332 OE1 GLN A 660 118.893 -8.276 -5.349 1.00 0.00 O ATOM 333 NE2 GLN A 660 120.636 -8.284 -6.767 1.00 0.00 N ATOM 0 H GLN A 660 119.104 -4.944 -3.252 1.00 0.00 H new ATOM 0 HA GLN A 660 120.208 -3.528 -5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.141 -5.752 -5.267 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.864 -5.204 -6.766 1.00 0.00 H new ATOM 0 HG2 GLN A 660 121.054 -5.945 -6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.511 -6.245 -4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.421 -7.771 -7.167 1.00 0.00 H new ATOM 0 HE22 GLN A 660 120.451 -9.243 -7.060 1.00 0.00 H new ATOM 342 N SER A 661 117.058 -3.018 -4.706 1.00 0.00 N ATOM 343 CA SER A 661 115.904 -2.168 -4.976 1.00 0.00 C ATOM 344 C SER A 661 116.228 -0.706 -4.688 1.00 0.00 C ATOM 345 O SER A 661 115.744 0.195 -5.373 1.00 0.00 O ATOM 346 CB SER A 661 114.708 -2.611 -4.133 1.00 0.00 C ATOM 347 OG SER A 661 114.419 -3.984 -4.341 1.00 0.00 O ATOM 0 H SER A 661 116.957 -3.617 -3.886 1.00 0.00 H new ATOM 0 HA SER A 661 115.651 -2.266 -6.032 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.918 -2.436 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.836 -2.009 -4.389 1.00 0.00 H new ATOM 0 HG SER A 661 115.084 -4.533 -3.874 1.00 0.00 H new ATOM 353 N PHE A 662 117.052 -0.476 -3.671 1.00 0.00 N ATOM 354 CA PHE A 662 117.441 0.876 -3.293 1.00 0.00 C ATOM 355 C PHE A 662 118.228 1.550 -4.411 1.00 0.00 C ATOM 356 O PHE A 662 118.040 2.735 -4.690 1.00 0.00 O ATOM 357 CB PHE A 662 118.275 0.848 -2.010 1.00 0.00 C ATOM 358 CG PHE A 662 118.604 2.214 -1.478 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.578 2.991 -2.085 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.942 2.720 -0.372 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.883 4.249 -1.598 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.242 3.975 0.120 1.00 0.00 C ATOM 363 CZ PHE A 662 119.214 4.742 -0.493 1.00 0.00 C ATOM 0 H PHE A 662 117.463 -1.210 -3.094 1.00 0.00 H new ATOM 0 HA PHE A 662 116.533 1.453 -3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.733 0.290 -1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.203 0.308 -2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.104 2.610 -2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.181 2.126 0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.643 4.846 -2.080 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.717 4.357 0.983 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.451 5.724 -0.110 1.00 0.00 H new ATOM 373 N ILE A 663 119.112 0.789 -5.047 1.00 0.00 N ATOM 374 CA ILE A 663 119.929 1.313 -6.135 1.00 0.00 C ATOM 375 C ILE A 663 119.097 1.518 -7.397 1.00 0.00 C ATOM 376 O ILE A 663 119.351 2.436 -8.178 1.00 0.00 O ATOM 377 CB ILE A 663 121.109 0.375 -6.456 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.881 0.032 -5.181 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.033 1.015 -7.483 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.443 -1.374 -5.174 1.00 0.00 C ATOM 0 H ILE A 663 119.281 -0.193 -4.828 1.00 0.00 H new ATOM 0 HA ILE A 663 120.321 2.274 -5.801 1.00 0.00 H new ATOM 0 HB ILE A 663 120.712 -0.548 -6.878 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.699 0.742 -5.059 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.221 0.155 -4.322 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.861 0.340 -7.698 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.477 1.212 -8.400 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.423 1.953 -7.087 1.00 0.00 H new ATOM 0 HD11 ILE A 663 122.978 -1.547 -4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.628 -2.092 -5.264 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.129 -1.496 -6.013 1.00 0.00 H new ATOM 392 N GLN A 664 118.105 0.657 -7.591 1.00 0.00 N ATOM 393 CA GLN A 664 117.236 0.742 -8.758 1.00 0.00 C ATOM 394 C GLN A 664 116.277 1.924 -8.640 1.00 0.00 C ATOM 395 O GLN A 664 115.850 2.491 -9.645 1.00 0.00 O ATOM 396 CB GLN A 664 116.443 -0.556 -8.926 1.00 0.00 C ATOM 397 CG GLN A 664 117.249 -1.683 -9.552 1.00 0.00 C ATOM 398 CD GLN A 664 117.123 -1.720 -11.063 1.00 0.00 C ATOM 399 OE1 GLN A 664 116.142 -1.235 -11.627 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.116 -2.301 -11.726 1.00 0.00 N ATOM 0 H GLN A 664 117.882 -0.108 -6.955 1.00 0.00 H new ATOM 0 HA GLN A 664 117.864 0.893 -9.636 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.079 -0.879 -7.951 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.567 -0.360 -9.544 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.299 -1.568 -9.281 1.00 0.00 H new ATOM 0 HG3 GLN A 664 116.916 -2.635 -9.140 1.00 0.00 H new ATOM 0 HE21 GLN A 664 118.910 -2.690 -11.217 1.00 0.00 H new ATOM 0 HE22 GLN A 664 118.085 -2.358 -12.744 1.00 0.00 H new ATOM 409 N ASP A 665 115.942 2.288 -7.406 1.00 0.00 N ATOM 410 CA ASP A 665 115.034 3.401 -7.159 1.00 0.00 C ATOM 411 C ASP A 665 115.807 4.690 -6.892 1.00 0.00 C ATOM 412 O ASP A 665 115.439 5.758 -7.379 1.00 0.00 O ATOM 413 CB ASP A 665 114.119 3.087 -5.974 1.00 0.00 C ATOM 414 CG ASP A 665 112.799 3.828 -6.049 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.135 3.753 -7.106 1.00 0.00 O ATOM 416 OD2 ASP A 665 112.427 4.482 -5.053 1.00 0.00 O1- ATOM 0 H ASP A 665 116.286 1.828 -6.563 1.00 0.00 H new ATOM 0 HA ASP A 665 114.426 3.544 -8.052 1.00 0.00 H new ATOM 0 HB2 ASP A 665 113.929 2.014 -5.940 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.628 3.350 -5.046 1.00 0.00 H new ATOM 421 N VAL A 666 116.877 4.581 -6.111 1.00 0.00 N ATOM 422 CA VAL A 666 117.699 5.738 -5.779 1.00 0.00 C ATOM 423 C VAL A 666 119.022 5.715 -6.539 1.00 0.00 C ATOM 424 O VAL A 666 119.259 6.545 -7.416 1.00 0.00 O ATOM 425 CB VAL A 666 117.989 5.807 -4.269 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.676 7.117 -3.913 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.705 5.637 -3.470 1.00 0.00 C ATOM 0 H VAL A 666 117.194 3.704 -5.697 1.00 0.00 H new ATOM 0 HA VAL A 666 117.131 6.621 -6.074 1.00 0.00 H new ATOM 0 HB VAL A 666 118.663 4.990 -4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.872 7.145 -2.841 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.618 7.193 -4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 666 118.031 7.952 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.930 5.689 -2.405 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.006 6.431 -3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.259 4.670 -3.700 1.00 0.00 H new ATOM 437 N GLY A 667 119.878 4.758 -6.198 1.00 0.00 N ATOM 438 CA GLY A 667 121.165 4.646 -6.860 1.00 0.00 C ATOM 439 C GLY A 667 122.266 4.200 -5.916 1.00 0.00 C ATOM 440 O GLY A 667 122.016 3.459 -4.966 1.00 0.00 O ATOM 0 H GLY A 667 119.704 4.059 -5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 667 121.086 3.936 -7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.432 5.609 -7.295 1.00 0.00 H new ATOM 444 N LEU A 668 123.487 4.653 -6.179 1.00 0.00 N ATOM 445 CA LEU A 668 124.631 4.296 -5.346 1.00 0.00 C ATOM 446 C LEU A 668 125.269 5.537 -4.730 1.00 0.00 C ATOM 447 O LEU A 668 126.468 5.557 -4.455 1.00 0.00 O ATOM 448 CB LEU A 668 125.668 3.531 -6.171 1.00 0.00 C ATOM 449 CG LEU A 668 125.154 2.247 -6.829 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.154 2.383 -8.344 1.00 0.00 C ATOM 451 CD2 LEU A 668 125.993 1.054 -6.400 1.00 0.00 C ATOM 0 H LEU A 668 123.711 5.268 -6.962 1.00 0.00 H new ATOM 0 HA LEU A 668 124.274 3.657 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 668 126.050 4.192 -6.949 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.509 3.279 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 668 124.128 2.082 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 668 124.785 1.460 -8.792 1.00 0.00 H new ATOM 0 HD12 LEU A 668 124.508 3.211 -8.635 1.00 0.00 H new ATOM 0 HD13 LEU A 668 126.169 2.575 -8.692 1.00 0.00 H new ATOM 0 HD21 LEU A 668 125.613 0.151 -6.878 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.030 1.213 -6.697 1.00 0.00 H new ATOM 0 HD23 LEU A 668 125.939 0.942 -5.317 1.00 0.00 H new ATOM 463 N TYR A 669 124.461 6.571 -4.516 1.00 0.00 N ATOM 464 CA TYR A 669 124.950 7.814 -3.931 1.00 0.00 C ATOM 465 C TYR A 669 123.930 8.396 -2.954 1.00 0.00 C ATOM 466 O TYR A 669 123.494 9.537 -3.104 1.00 0.00 O ATOM 467 CB TYR A 669 125.264 8.830 -5.032 1.00 0.00 C ATOM 468 CG TYR A 669 126.689 8.758 -5.532 1.00 0.00 C ATOM 469 CD1 TYR A 669 127.087 7.760 -6.412 1.00 0.00 C ATOM 470 CD2 TYR A 669 127.636 9.689 -5.123 1.00 0.00 C ATOM 471 CE1 TYR A 669 128.390 7.691 -6.869 1.00 0.00 C ATOM 472 CE2 TYR A 669 128.940 9.627 -5.578 1.00 0.00 C ATOM 473 CZ TYR A 669 129.311 8.626 -6.450 1.00 0.00 C ATOM 474 OH TYR A 669 130.609 8.560 -6.904 1.00 0.00 O ATOM 0 H TYR A 669 123.466 6.572 -4.739 1.00 0.00 H new ATOM 0 HA TYR A 669 125.864 7.594 -3.380 1.00 0.00 H new ATOM 0 HB2 TYR A 669 124.585 8.668 -5.869 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.070 9.834 -4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 669 126.367 7.026 -6.744 1.00 0.00 H new ATOM 0 HD2 TYR A 669 127.349 10.474 -4.439 1.00 0.00 H new ATOM 0 HE1 TYR A 669 128.685 6.908 -7.551 1.00 0.00 H new ATOM 0 HE2 TYR A 669 129.664 10.359 -5.252 1.00 0.00 H new ATOM 0 HH TYR A 669 131.130 9.293 -6.514 1.00 0.00 H new ATOM 484 N PRO A 670 123.536 7.614 -1.935 1.00 0.00 N ATOM 485 CA PRO A 670 122.564 8.056 -0.931 1.00 0.00 C ATOM 486 C PRO A 670 123.164 9.045 0.062 1.00 0.00 C ATOM 487 O PRO A 670 124.274 9.540 -0.131 1.00 0.00 O ATOM 488 CB PRO A 670 122.179 6.757 -0.223 1.00 0.00 C ATOM 489 CG PRO A 670 123.384 5.891 -0.353 1.00 0.00 C ATOM 490 CD PRO A 670 124.006 6.237 -1.680 1.00 0.00 C ATOM 0 HA PRO A 670 121.722 8.582 -1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 670 121.928 6.934 0.823 1.00 0.00 H new ATOM 0 HB3 PRO A 670 121.307 6.296 -0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 670 124.083 6.071 0.464 1.00 0.00 H new ATOM 0 HG3 PRO A 670 123.112 4.836 -0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.094 6.186 -1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 670 123.685 5.552 -2.464 1.00 0.00 H new ATOM 498 N ASP A 671 122.421 9.328 1.129 1.00 0.00 N ATOM 499 CA ASP A 671 122.879 10.257 2.157 1.00 0.00 C ATOM 500 C ASP A 671 122.974 9.561 3.510 1.00 0.00 C ATOM 501 O ASP A 671 122.512 8.432 3.673 1.00 0.00 O ATOM 502 CB ASP A 671 121.932 11.453 2.249 1.00 0.00 C ATOM 503 CG ASP A 671 121.802 12.191 0.933 1.00 0.00 C ATOM 504 OD1 ASP A 671 122.835 12.648 0.403 1.00 0.00 O ATOM 505 OD2 ASP A 671 120.664 12.312 0.430 1.00 0.00 O1- ATOM 0 H ASP A 671 121.499 8.927 1.304 1.00 0.00 H new ATOM 0 HA ASP A 671 123.872 10.611 1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 671 120.948 11.110 2.568 1.00 0.00 H new ATOM 0 HB3 ASP A 671 122.293 12.141 3.014 1.00 0.00 H new ATOM 510 N GLU A 672 123.580 10.241 4.479 1.00 0.00 N ATOM 511 CA GLU A 672 123.738 9.688 5.820 1.00 0.00 C ATOM 512 C GLU A 672 122.387 9.300 6.416 1.00 0.00 C ATOM 513 O GLU A 672 122.298 8.382 7.231 1.00 0.00 O ATOM 514 CB GLU A 672 124.442 10.696 6.730 1.00 0.00 C ATOM 515 CG GLU A 672 125.954 10.550 6.744 1.00 0.00 C ATOM 516 CD GLU A 672 126.610 11.364 7.841 1.00 0.00 C ATOM 517 OE1 GLU A 672 126.243 11.173 9.020 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 127.489 12.192 7.523 1.00 0.00 O ATOM 0 H GLU A 672 123.970 11.176 4.360 1.00 0.00 H new ATOM 0 HA GLU A 672 124.349 8.789 5.744 1.00 0.00 H new ATOM 0 HB2 GLU A 672 124.186 11.705 6.407 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.065 10.581 7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.212 9.499 6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.354 10.860 5.779 1.00 0.00 H new ATOM 525 N GLU A 673 121.339 10.006 6.003 1.00 0.00 N ATOM 526 CA GLU A 673 119.994 9.733 6.497 1.00 0.00 C ATOM 527 C GLU A 673 119.470 8.412 5.946 1.00 0.00 C ATOM 528 O GLU A 673 118.796 7.657 6.648 1.00 0.00 O ATOM 529 CB GLU A 673 119.046 10.873 6.112 1.00 0.00 C ATOM 530 CG GLU A 673 118.059 11.241 7.207 1.00 0.00 C ATOM 531 CD GLU A 673 117.708 12.715 7.204 1.00 0.00 C ATOM 532 OE1 GLU A 673 118.528 13.520 6.714 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 116.613 13.066 7.691 1.00 0.00 O ATOM 0 H GLU A 673 121.395 10.770 5.329 1.00 0.00 H new ATOM 0 HA GLU A 673 120.040 9.659 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.635 11.753 5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.493 10.588 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.149 10.654 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 673 118.481 10.974 8.176 1.00 0.00 H new ATOM 540 N ALA A 674 119.782 8.138 4.683 1.00 0.00 N ATOM 541 CA ALA A 674 119.343 6.908 4.035 1.00 0.00 C ATOM 542 C ALA A 674 120.052 5.694 4.623 1.00 0.00 C ATOM 543 O ALA A 674 119.465 4.617 4.746 1.00 0.00 O ATOM 544 CB ALA A 674 119.585 6.987 2.536 1.00 0.00 C ATOM 0 H ALA A 674 120.338 8.752 4.088 1.00 0.00 H new ATOM 0 HA ALA A 674 118.274 6.794 4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.253 6.062 2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.027 7.827 2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 674 120.649 7.129 2.346 1.00 0.00 H new ATOM 550 N ILE A 675 121.318 5.870 4.987 1.00 0.00 N ATOM 551 CA ILE A 675 122.106 4.788 5.563 1.00 0.00 C ATOM 552 C ILE A 675 121.614 4.438 6.964 1.00 0.00 C ATOM 553 O ILE A 675 121.679 3.283 7.386 1.00 0.00 O ATOM 554 CB ILE A 675 123.602 5.153 5.631 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.095 5.636 4.266 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.423 3.961 6.103 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.493 6.215 4.297 1.00 0.00 C ATOM 0 H ILE A 675 121.820 6.753 4.893 1.00 0.00 H new ATOM 0 HA ILE A 675 121.982 3.924 4.910 1.00 0.00 H new ATOM 0 HB ILE A 675 123.727 5.962 6.351 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.072 4.802 3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.406 6.391 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.476 4.238 6.145 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.088 3.658 7.095 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.293 3.132 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 675 125.776 6.537 3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.518 7.070 4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.193 5.456 4.646 1.00 0.00 H new ATOM 569 N GLN A 676 121.124 5.444 7.681 1.00 0.00 N ATOM 570 CA GLN A 676 120.622 5.243 9.035 1.00 0.00 C ATOM 571 C GLN A 676 119.386 4.349 9.031 1.00 0.00 C ATOM 572 O GLN A 676 119.234 3.479 9.888 1.00 0.00 O ATOM 573 CB GLN A 676 120.290 6.589 9.683 1.00 0.00 C ATOM 574 CG GLN A 676 121.514 7.343 10.177 1.00 0.00 C ATOM 575 CD GLN A 676 121.182 8.747 10.644 1.00 0.00 C ATOM 576 OE1 GLN A 676 120.791 8.955 11.793 1.00 0.00 O ATOM 577 NE2 GLN A 676 121.339 9.720 9.755 1.00 0.00 N ATOM 0 H GLN A 676 121.064 6.406 7.347 1.00 0.00 H new ATOM 0 HA GLN A 676 121.402 4.750 9.615 1.00 0.00 H new ATOM 0 HB2 GLN A 676 119.758 7.209 8.962 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.613 6.423 10.521 1.00 0.00 H new ATOM 0 HG2 GLN A 676 121.971 6.789 10.997 1.00 0.00 H new ATOM 0 HG3 GLN A 676 122.252 7.395 9.377 1.00 0.00 H new ATOM 0 HE21 GLN A 676 121.665 9.503 8.813 1.00 0.00 H new ATOM 0 HE22 GLN A 676 121.133 10.685 10.013 1.00 0.00 H new ATOM 586 N THR A 677 118.504 4.569 8.060 1.00 0.00 N ATOM 587 CA THR A 677 117.282 3.781 7.946 1.00 0.00 C ATOM 588 C THR A 677 117.590 2.348 7.526 1.00 0.00 C ATOM 589 O THR A 677 117.053 1.395 8.091 1.00 0.00 O ATOM 590 CB THR A 677 116.305 4.404 6.931 1.00 0.00 C ATOM 591 OG1 THR A 677 116.210 5.817 7.144 1.00 0.00 O ATOM 592 CG2 THR A 677 114.925 3.776 7.056 1.00 0.00 C ATOM 0 H THR A 677 118.613 5.285 7.342 1.00 0.00 H new ATOM 0 HA THR A 677 116.815 3.775 8.931 1.00 0.00 H new ATOM 0 HB THR A 677 116.687 4.213 5.928 1.00 0.00 H new ATOM 0 HG1 THR A 677 115.588 6.205 6.493 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.251 4.231 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 677 114.994 2.705 6.866 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.540 3.942 8.062 1.00 0.00 H new ATOM 600 N LEU A 678 118.461 2.202 6.531 1.00 0.00 N ATOM 601 CA LEU A 678 118.842 0.884 6.035 1.00 0.00 C ATOM 602 C LEU A 678 119.606 0.103 7.100 1.00 0.00 C ATOM 603 O LEU A 678 119.329 -1.073 7.340 1.00 0.00 O ATOM 604 CB LEU A 678 119.696 1.019 4.774 1.00 0.00 C ATOM 605 CG LEU A 678 118.914 1.012 3.459 1.00 0.00 C ATOM 606 CD1 LEU A 678 118.600 2.433 3.018 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.694 0.277 2.378 1.00 0.00 C ATOM 0 H LEU A 678 118.916 2.980 6.053 1.00 0.00 H new ATOM 0 HA LEU A 678 117.931 0.337 5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.264 1.947 4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.419 0.203 4.754 1.00 0.00 H new ATOM 0 HG LEU A 678 117.973 0.487 3.621 1.00 0.00 H new ATOM 0 HD11 LEU A 678 118.044 2.409 2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 678 118.001 2.927 3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 678 119.530 2.983 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.123 0.282 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.651 0.774 2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 678 119.868 -0.752 2.691 1.00 0.00 H new ATOM 619 N SER A 679 120.569 0.761 7.735 1.00 0.00 N ATOM 620 CA SER A 679 121.374 0.129 8.773 1.00 0.00 C ATOM 621 C SER A 679 120.498 -0.360 9.921 1.00 0.00 C ATOM 622 O SER A 679 120.801 -1.365 10.563 1.00 0.00 O ATOM 623 CB SER A 679 122.427 1.107 9.299 1.00 0.00 C ATOM 624 OG SER A 679 122.971 0.660 10.528 1.00 0.00 O ATOM 0 H SER A 679 120.812 1.734 7.549 1.00 0.00 H new ATOM 0 HA SER A 679 121.876 -0.732 8.332 1.00 0.00 H new ATOM 0 HB2 SER A 679 123.224 1.217 8.564 1.00 0.00 H new ATOM 0 HB3 SER A 679 121.978 2.091 9.433 1.00 0.00 H new ATOM 0 HG SER A 679 123.127 -0.306 10.484 1.00 0.00 H new ATOM 630 N ALA A 680 119.408 0.359 10.174 1.00 0.00 N ATOM 631 CA ALA A 680 118.487 0.000 11.246 1.00 0.00 C ATOM 632 C ALA A 680 117.469 -1.032 10.771 1.00 0.00 C ATOM 633 O ALA A 680 117.175 -1.997 11.476 1.00 0.00 O ATOM 634 CB ALA A 680 117.780 1.240 11.772 1.00 0.00 C ATOM 0 H ALA A 680 119.142 1.193 9.651 1.00 0.00 H new ATOM 0 HA ALA A 680 119.065 -0.445 12.056 1.00 0.00 H new ATOM 0 HB1 ALA A 680 117.096 0.957 12.572 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.518 1.943 12.158 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.219 1.709 10.964 1.00 0.00 H new ATOM 640 N GLN A 681 116.935 -0.820 9.573 1.00 0.00 N ATOM 641 CA GLN A 681 115.949 -1.733 9.004 1.00 0.00 C ATOM 642 C GLN A 681 116.553 -3.116 8.786 1.00 0.00 C ATOM 643 O GLN A 681 115.872 -4.133 8.923 1.00 0.00 O ATOM 644 CB GLN A 681 115.413 -1.181 7.681 1.00 0.00 C ATOM 645 CG GLN A 681 114.258 -1.986 7.110 1.00 0.00 C ATOM 646 CD GLN A 681 114.354 -2.159 5.606 1.00 0.00 C ATOM 647 OE1 GLN A 681 115.234 -2.859 5.105 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.447 -1.518 4.878 1.00 0.00 N ATOM 0 H GLN A 681 117.168 -0.025 8.977 1.00 0.00 H new ATOM 0 HA GLN A 681 115.124 -1.824 9.710 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.088 -0.151 7.831 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.223 -1.156 6.952 1.00 0.00 H new ATOM 0 HG2 GLN A 681 114.235 -2.967 7.584 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.319 -1.491 7.356 1.00 0.00 H new ATOM 0 HE21 GLN A 681 112.735 -0.949 5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.462 -1.595 3.861 1.00 0.00 H new ATOM 657 N LEU A 682 117.838 -3.146 8.447 1.00 0.00 N ATOM 658 CA LEU A 682 118.537 -4.405 8.210 1.00 0.00 C ATOM 659 C LEU A 682 119.306 -4.855 9.453 1.00 0.00 C ATOM 660 O LEU A 682 119.796 -5.982 9.512 1.00 0.00 O ATOM 661 CB LEU A 682 119.501 -4.261 7.030 1.00 0.00 C ATOM 662 CG LEU A 682 118.895 -3.640 5.771 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.967 -2.925 4.961 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.211 -4.704 4.928 1.00 0.00 C ATOM 0 H LEU A 682 118.416 -2.314 8.330 1.00 0.00 H new ATOM 0 HA LEU A 682 117.789 -5.163 7.976 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.348 -3.652 7.345 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.893 -5.247 6.778 1.00 0.00 H new ATOM 0 HG LEU A 682 118.146 -2.908 6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.518 -2.489 4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.414 -2.135 5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.738 -3.638 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.786 -4.244 4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.940 -5.459 4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.416 -5.173 5.508 1.00 0.00 H new ATOM 676 N ASP A 683 119.410 -3.970 10.442 1.00 0.00 N ATOM 677 CA ASP A 683 120.121 -4.284 11.677 1.00 0.00 C ATOM 678 C ASP A 683 121.596 -4.558 11.397 1.00 0.00 C ATOM 679 O ASP A 683 122.230 -5.358 12.084 1.00 0.00 O ATOM 680 CB ASP A 683 119.485 -5.494 12.365 1.00 0.00 C ATOM 681 CG ASP A 683 118.367 -5.100 13.309 1.00 0.00 C ATOM 682 OD1 ASP A 683 118.316 -3.918 13.709 1.00 0.00 O ATOM 683 OD2 ASP A 683 117.541 -5.973 13.649 1.00 0.00 O1- ATOM 0 H ASP A 683 119.011 -3.032 10.412 1.00 0.00 H new ATOM 0 HA ASP A 683 120.048 -3.422 12.340 1.00 0.00 H new ATOM 0 HB2 ASP A 683 119.095 -6.175 11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 683 120.250 -6.037 12.919 1.00 0.00 H new ATOM 688 N LEU A 684 122.133 -3.886 10.384 1.00 0.00 N ATOM 689 CA LEU A 684 123.533 -4.055 10.010 1.00 0.00 C ATOM 690 C LEU A 684 124.321 -2.772 10.268 1.00 0.00 C ATOM 691 O LEU A 684 123.810 -1.670 10.065 1.00 0.00 O ATOM 692 CB LEU A 684 123.641 -4.446 8.535 1.00 0.00 C ATOM 693 CG LEU A 684 123.222 -5.881 8.212 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.641 -5.969 6.808 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.403 -6.827 8.367 1.00 0.00 C ATOM 0 H LEU A 684 121.620 -3.219 9.807 1.00 0.00 H new ATOM 0 HA LEU A 684 123.957 -4.851 10.623 1.00 0.00 H new ATOM 0 HB2 LEU A 684 123.026 -3.764 7.948 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.672 -4.304 8.212 1.00 0.00 H new ATOM 0 HG LEU A 684 122.447 -6.180 8.918 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.349 -6.998 6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 684 121.767 -5.322 6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.390 -5.650 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.088 -7.844 8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.200 -6.529 7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.769 -6.787 9.393 1.00 0.00 H new ATOM 707 N PRO A 685 125.582 -2.896 10.721 1.00 0.00 N ATOM 708 CA PRO A 685 126.438 -1.742 11.006 1.00 0.00 C ATOM 709 C PRO A 685 126.457 -0.737 9.858 1.00 0.00 C ATOM 710 O PRO A 685 125.827 -0.950 8.822 1.00 0.00 O ATOM 711 CB PRO A 685 127.836 -2.352 11.213 1.00 0.00 C ATOM 712 CG PRO A 685 127.718 -3.792 10.826 1.00 0.00 C ATOM 713 CD PRO A 685 126.274 -4.161 10.993 1.00 0.00 C ATOM 0 HA PRO A 685 126.080 -1.183 11.871 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.579 -1.843 10.599 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.156 -2.251 12.250 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.041 -3.945 9.796 1.00 0.00 H new ATOM 0 HG3 PRO A 685 128.353 -4.416 11.455 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.974 -4.944 10.297 1.00 0.00 H new ATOM 0 HD3 PRO A 685 126.064 -4.529 11.997 1.00 0.00 H new ATOM 721 N LYS A 686 127.175 0.365 10.054 1.00 0.00 N ATOM 722 CA LYS A 686 127.266 1.410 9.040 1.00 0.00 C ATOM 723 C LYS A 686 128.327 1.083 7.992 1.00 0.00 C ATOM 724 O LYS A 686 128.100 1.254 6.795 1.00 0.00 O ATOM 725 CB LYS A 686 127.582 2.756 9.696 1.00 0.00 C ATOM 726 CG LYS A 686 126.428 3.326 10.503 1.00 0.00 C ATOM 727 CD LYS A 686 126.367 4.842 10.396 1.00 0.00 C ATOM 728 CE LYS A 686 125.519 5.449 11.502 1.00 0.00 C ATOM 729 NZ LYS A 686 124.534 6.432 10.971 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.702 0.557 10.906 1.00 0.00 H new ATOM 0 HA LYS A 686 126.301 1.469 8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.447 2.638 10.348 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.861 3.471 8.922 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.490 2.897 10.151 1.00 0.00 H new ATOM 0 HG3 LYS A 686 126.537 3.038 11.549 1.00 0.00 H new ATOM 0 HD2 LYS A 686 127.376 5.251 10.445 1.00 0.00 H new ATOM 0 HD3 LYS A 686 125.956 5.122 9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 686 124.991 4.656 12.031 1.00 0.00 H new ATOM 0 HE3 LYS A 686 126.167 5.940 12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 123.999 6.848 11.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 125.036 7.185 10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 123.878 5.951 10.323 1.00 0.00 H new ATOM 743 N TYR A 687 129.488 0.622 8.448 1.00 0.00 N ATOM 744 CA TYR A 687 130.583 0.284 7.541 1.00 0.00 C ATOM 745 C TYR A 687 130.139 -0.719 6.478 1.00 0.00 C ATOM 746 O TYR A 687 130.739 -0.803 5.407 1.00 0.00 O ATOM 747 CB TYR A 687 131.778 -0.270 8.320 1.00 0.00 C ATOM 748 CG TYR A 687 131.425 -1.379 9.286 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.131 -2.659 8.828 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.394 -1.149 10.655 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.816 -3.676 9.708 1.00 0.00 C ATOM 752 CE2 TYR A 687 131.080 -2.162 11.542 1.00 0.00 C ATOM 753 CZ TYR A 687 130.792 -3.422 11.065 1.00 0.00 C ATOM 754 OH TYR A 687 130.483 -4.433 11.945 1.00 0.00 O ATOM 0 H TYR A 687 129.696 0.474 9.436 1.00 0.00 H new ATOM 0 HA TYR A 687 130.885 1.201 7.036 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.519 -0.642 7.612 1.00 0.00 H new ATOM 0 HB3 TYR A 687 132.246 0.544 8.873 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.149 -2.861 7.767 1.00 0.00 H new ATOM 0 HD2 TYR A 687 131.619 -0.163 11.033 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.590 -4.665 9.337 1.00 0.00 H new ATOM 0 HE2 TYR A 687 131.061 -1.966 12.604 1.00 0.00 H new ATOM 0 HH TYR A 687 130.511 -4.088 12.862 1.00 0.00 H new ATOM 764 N THR A 688 129.087 -1.476 6.775 1.00 0.00 N ATOM 765 CA THR A 688 128.572 -2.465 5.834 1.00 0.00 C ATOM 766 C THR A 688 127.869 -1.788 4.662 1.00 0.00 C ATOM 767 O THR A 688 127.980 -2.231 3.519 1.00 0.00 O ATOM 768 CB THR A 688 127.592 -3.437 6.519 1.00 0.00 C ATOM 769 OG1 THR A 688 128.229 -4.069 7.633 1.00 0.00 O ATOM 770 CG2 THR A 688 127.104 -4.498 5.543 1.00 0.00 C ATOM 0 H THR A 688 128.576 -1.424 7.656 1.00 0.00 H new ATOM 0 HA THR A 688 129.428 -3.030 5.465 1.00 0.00 H new ATOM 0 HB THR A 688 126.733 -2.863 6.866 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.073 -3.612 7.830 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.414 -5.171 6.052 1.00 0.00 H new ATOM 0 HG22 THR A 688 126.593 -4.017 4.709 1.00 0.00 H new ATOM 0 HG23 THR A 688 127.955 -5.067 5.168 1.00 0.00 H new ATOM 778 N ILE A 689 127.148 -0.709 4.952 1.00 0.00 N ATOM 779 CA ILE A 689 126.431 0.030 3.920 1.00 0.00 C ATOM 780 C ILE A 689 127.401 0.715 2.966 1.00 0.00 C ATOM 781 O ILE A 689 127.169 0.762 1.758 1.00 0.00 O ATOM 782 CB ILE A 689 125.496 1.090 4.534 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.632 0.468 5.634 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.621 1.713 3.456 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.803 -0.705 5.160 1.00 0.00 C ATOM 0 H ILE A 689 127.045 -0.328 5.893 1.00 0.00 H new ATOM 0 HA ILE A 689 125.832 -0.694 3.369 1.00 0.00 H new ATOM 0 HB ILE A 689 126.107 1.875 4.979 1.00 0.00 H new ATOM 0 HG12 ILE A 689 125.277 0.141 6.450 1.00 0.00 H new ATOM 0 HG13 ILE A 689 123.968 1.232 6.039 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.966 2.460 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.252 2.189 2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 689 124.017 0.938 2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.216 -1.096 5.991 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.133 -0.379 4.365 1.00 0.00 H new ATOM 0 HD13 ILE A 689 124.462 -1.487 4.782 1.00 0.00 H new ATOM 797 N ILE A 690 128.489 1.245 3.515 1.00 0.00 N ATOM 798 CA ILE A 690 129.496 1.926 2.712 1.00 0.00 C ATOM 799 C ILE A 690 130.339 0.925 1.931 1.00 0.00 C ATOM 800 O ILE A 690 130.769 1.201 0.809 1.00 0.00 O ATOM 801 CB ILE A 690 130.423 2.791 3.586 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.599 3.672 4.528 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.333 3.643 2.714 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.440 4.463 5.504 1.00 0.00 C ATOM 0 H ILE A 690 128.695 1.216 4.513 1.00 0.00 H new ATOM 0 HA ILE A 690 128.963 2.573 2.015 1.00 0.00 H new ATOM 0 HB ILE A 690 131.046 2.131 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.999 4.362 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.904 3.044 5.085 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.982 4.248 3.347 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.943 2.996 2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.728 4.296 2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.790 5.064 6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 690 131.020 3.778 6.122 1.00 0.00 H new ATOM 0 HD13 ILE A 690 131.117 5.117 4.954 1.00 0.00 H new ATOM 816 N LYS A 691 130.573 -0.238 2.530 1.00 0.00 N ATOM 817 CA LYS A 691 131.363 -1.283 1.890 1.00 0.00 C ATOM 818 C LYS A 691 130.602 -1.900 0.723 1.00 0.00 C ATOM 819 O LYS A 691 131.170 -2.151 -0.340 1.00 0.00 O ATOM 820 CB LYS A 691 131.733 -2.366 2.907 1.00 0.00 C ATOM 821 CG LYS A 691 133.109 -2.180 3.523 1.00 0.00 C ATOM 822 CD LYS A 691 133.254 -2.968 4.815 1.00 0.00 C ATOM 823 CE LYS A 691 133.109 -4.463 4.575 1.00 0.00 C ATOM 824 NZ LYS A 691 134.423 -5.162 4.614 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.226 -0.480 3.458 1.00 0.00 H new ATOM 0 HA LYS A 691 132.277 -0.831 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 691 130.987 -2.376 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.692 -3.340 2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.872 -2.500 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.280 -1.122 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.227 -2.763 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 691 132.500 -2.638 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 691 132.449 -4.889 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 691 132.637 -4.631 3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 134.281 -6.178 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.045 -4.773 3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 134.862 -5.023 5.546 1.00 0.00 H new ATOM 838 N PHE A 692 129.312 -2.144 0.928 1.00 0.00 N ATOM 839 CA PHE A 692 128.470 -2.730 -0.108 1.00 0.00 C ATOM 840 C PHE A 692 128.281 -1.761 -1.268 1.00 0.00 C ATOM 841 O PHE A 692 128.465 -2.126 -2.430 1.00 0.00 O ATOM 842 CB PHE A 692 127.109 -3.120 0.473 1.00 0.00 C ATOM 843 CG PHE A 692 126.209 -3.804 -0.516 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.356 -5.156 -0.787 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.217 -3.098 -1.175 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.531 -5.789 -1.697 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.386 -3.725 -2.085 1.00 0.00 C ATOM 848 CZ PHE A 692 124.544 -5.072 -2.347 1.00 0.00 C ATOM 0 H PHE A 692 128.827 -1.945 1.803 1.00 0.00 H new ATOM 0 HA PHE A 692 128.968 -3.624 -0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.263 -3.778 1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.612 -2.224 0.846 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.125 -5.721 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 692 125.091 -2.044 -0.976 1.00 0.00 H new ATOM 0 HE1 PHE A 692 125.657 -6.842 -1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.615 -3.163 -2.590 1.00 0.00 H new ATOM 0 HZ PHE A 692 123.897 -5.564 -3.058 1.00 0.00 H new ATOM 858 N PHE A 693 127.918 -0.524 -0.947 1.00 0.00 N ATOM 859 CA PHE A 693 127.707 0.500 -1.965 1.00 0.00 C ATOM 860 C PHE A 693 129.012 0.824 -2.685 1.00 0.00 C ATOM 861 O PHE A 693 129.038 0.977 -3.907 1.00 0.00 O ATOM 862 CB PHE A 693 127.130 1.767 -1.331 1.00 0.00 C ATOM 863 CG PHE A 693 125.630 1.826 -1.370 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.957 1.927 -2.577 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.891 1.780 -0.197 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.576 1.981 -2.614 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.510 1.834 -0.228 1.00 0.00 C ATOM 868 CZ PHE A 693 122.853 1.935 -1.438 1.00 0.00 C ATOM 0 H PHE A 693 127.764 -0.206 0.010 1.00 0.00 H new ATOM 0 HA PHE A 693 126.996 0.113 -2.695 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.461 1.828 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.534 2.638 -1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.518 1.964 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.401 1.701 0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 693 123.063 2.059 -3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.946 1.797 0.692 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.774 1.978 -1.465 1.00 0.00 H new ATOM 878 N GLN A 694 130.093 0.930 -1.921 1.00 0.00 N ATOM 879 CA GLN A 694 131.402 1.235 -2.486 1.00 0.00 C ATOM 880 C GLN A 694 131.892 0.094 -3.371 1.00 0.00 C ATOM 881 O GLN A 694 132.475 0.324 -4.430 1.00 0.00 O ATOM 882 CB GLN A 694 132.414 1.500 -1.368 1.00 0.00 C ATOM 883 CG GLN A 694 133.786 1.913 -1.876 1.00 0.00 C ATOM 884 CD GLN A 694 134.339 3.121 -1.147 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.229 3.229 0.074 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.939 4.040 -1.896 1.00 0.00 N ATOM 0 H GLN A 694 130.089 0.809 -0.908 1.00 0.00 H new ATOM 0 HA GLN A 694 131.306 2.131 -3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.026 2.283 -0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.516 0.601 -0.761 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.477 1.078 -1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.723 2.134 -2.942 1.00 0.00 H new ATOM 0 HE21 GLN A 694 135.008 3.910 -2.905 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.331 4.876 -1.462 1.00 0.00 H new ATOM 895 N ASN A 695 131.649 -1.135 -2.931 1.00 0.00 N ATOM 896 CA ASN A 695 132.064 -2.312 -3.684 1.00 0.00 C ATOM 897 C ASN A 695 131.270 -2.434 -4.981 1.00 0.00 C ATOM 898 O ASN A 695 131.788 -2.898 -5.996 1.00 0.00 O ATOM 899 CB ASN A 695 131.883 -3.575 -2.840 1.00 0.00 C ATOM 900 CG ASN A 695 133.108 -3.894 -2.006 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.230 -4.137 -2.673 1.00 0.00 O flip ATOM 902 ND2 ASN A 695 133.047 -3.920 -0.777 1.00 0.00 N flip ATOM 0 H ASN A 695 131.167 -1.342 -2.056 1.00 0.00 H new ATOM 0 HA ASN A 695 133.119 -2.200 -3.933 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.022 -3.449 -2.183 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.663 -4.418 -3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 695 132.163 -3.727 -0.306 1.00 0.00 H new ATOM 0 HD22 ASN A 695 133.880 -4.135 -0.229 1.00 0.00 H new ATOM 909 N GLN A 696 130.009 -2.015 -4.939 1.00 0.00 N ATOM 910 CA GLN A 696 129.144 -2.075 -6.110 1.00 0.00 C ATOM 911 C GLN A 696 129.716 -1.241 -7.251 1.00 0.00 C ATOM 912 O GLN A 696 129.561 -1.585 -8.424 1.00 0.00 O ATOM 913 CB GLN A 696 127.739 -1.584 -5.759 1.00 0.00 C ATOM 914 CG GLN A 696 126.859 -2.652 -5.131 1.00 0.00 C ATOM 915 CD GLN A 696 125.778 -3.148 -6.073 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.489 -2.519 -7.091 1.00 0.00 O ATOM 917 NE2 GLN A 696 125.174 -4.283 -5.737 1.00 0.00 N ATOM 0 H GLN A 696 129.564 -1.630 -4.106 1.00 0.00 H new ATOM 0 HA GLN A 696 129.087 -3.114 -6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.819 -0.741 -5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.256 -1.213 -6.663 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.480 -3.493 -4.822 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.394 -2.251 -4.230 1.00 0.00 H new ATOM 0 HE21 GLN A 696 125.445 -4.772 -4.884 1.00 0.00 H new ATOM 0 HE22 GLN A 696 124.439 -4.665 -6.332 1.00 0.00 H new ATOM 926 N ARG A 697 130.379 -0.144 -6.900 1.00 0.00 N ATOM 927 CA ARG A 697 130.976 0.740 -7.894 1.00 0.00 C ATOM 928 C ARG A 697 132.005 -0.007 -8.737 1.00 0.00 C ATOM 929 O ARG A 697 132.022 0.109 -9.963 1.00 0.00 O ATOM 930 CB ARG A 697 131.631 1.942 -7.212 1.00 0.00 C ATOM 931 CG ARG A 697 130.634 2.923 -6.617 1.00 0.00 C ATOM 932 CD ARG A 697 131.185 4.340 -6.604 1.00 0.00 C ATOM 933 NE ARG A 697 131.639 4.738 -5.275 1.00 0.00 N ATOM 934 CZ ARG A 697 130.822 5.134 -4.300 1.00 0.00 C ATOM 935 NH1 ARG A 697 129.511 5.184 -4.502 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 131.318 5.478 -3.119 1.00 0.00 N ATOM 0 H ARG A 697 130.516 0.154 -5.934 1.00 0.00 H new ATOM 0 HA ARG A 697 130.183 1.095 -8.552 1.00 0.00 H new ATOM 0 HB2 ARG A 697 132.292 1.585 -6.422 1.00 0.00 H new ATOM 0 HB3 ARG A 697 132.254 2.465 -7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.709 2.897 -7.193 1.00 0.00 H new ATOM 0 HG3 ARG A 697 130.386 2.619 -5.600 1.00 0.00 H new ATOM 0 HD2 ARG A 697 132.014 4.413 -7.307 1.00 0.00 H new ATOM 0 HD3 ARG A 697 130.415 5.032 -6.946 1.00 0.00 H new ATOM 0 HE ARG A 697 132.640 4.711 -5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 697 129.124 4.918 -5.408 1.00 0.00 H new ATOM 0 HH12 ARG A 697 128.891 5.488 -3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 697 132.324 5.439 -2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 697 130.693 5.781 -2.372 1.00 0.00 H new