USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 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= -0.332 K(o=-0.33,f=-2.4!) USER MOD Single : A 661 SER OG : rot 180:sc= 0.0039 USER MOD Single : A 664 GLN : amide:sc= -0.322 K(o=-0.32,f=-3.5!) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 677 THR OG1 : rot 180:sc= 0 USER MOD Single : A 679 SER OG : rot 180:sc= 0 USER MOD Single : A 681 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.9!) USER MOD Single : A 686 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 687 TYR OH : rot 180:sc= 0 USER MOD Single : A 688 THR OG1 : rot -37:sc= 0.0626 USER MOD Single : A 691 LYS NZ :NH3+ -154:sc= -0.358 (180deg=-1.39!) USER MOD Single : A 694 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 695 ASN : amide:sc= -0.0232 K(o=-0.023,f=-0.65) USER MOD Single : A 696 GLN : amide:sc= -0.0613 K(o=-0.061,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.896 -10.696 4.962 1.00 0.00 N ATOM 191 CA ILE A 651 124.649 -9.944 4.889 1.00 0.00 C ATOM 192 C ILE A 651 123.465 -10.869 4.625 1.00 0.00 C ATOM 193 O ILE A 651 123.582 -11.851 3.894 1.00 0.00 O ATOM 194 CB ILE A 651 124.705 -8.871 3.784 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.987 -8.046 3.908 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.480 -7.971 3.858 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.334 -7.276 2.651 1.00 0.00 C ATOM 0 HA ILE A 651 124.516 -9.455 5.854 1.00 0.00 H new ATOM 0 HB ILE A 651 124.709 -9.369 2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.880 -7.345 4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.814 -8.710 4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.534 -7.218 3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.579 -8.571 3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.448 -7.479 4.830 1.00 0.00 H new ATOM 0 HD11 ILE A 651 127.254 -6.714 2.811 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.473 -7.973 1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.525 -6.586 2.412 1.00 0.00 H new ATOM 209 N SER A 652 122.325 -10.546 5.228 1.00 0.00 N ATOM 210 CA SER A 652 121.118 -11.348 5.059 1.00 0.00 C ATOM 211 C SER A 652 120.582 -11.232 3.634 1.00 0.00 C ATOM 212 O SER A 652 120.700 -10.185 2.999 1.00 0.00 O ATOM 213 CB SER A 652 120.045 -10.910 6.056 1.00 0.00 C ATOM 214 OG SER A 652 120.301 -11.439 7.345 1.00 0.00 O ATOM 0 H SER A 652 122.212 -9.736 5.837 1.00 0.00 H new ATOM 0 HA SER A 652 121.376 -12.390 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.013 -9.822 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.066 -11.242 5.711 1.00 0.00 H new ATOM 0 HG SER A 652 119.602 -11.143 7.965 1.00 0.00 H new ATOM 220 N VAL A 653 119.993 -12.316 3.140 1.00 0.00 N ATOM 221 CA VAL A 653 119.438 -12.337 1.793 1.00 0.00 C ATOM 222 C VAL A 653 118.325 -11.305 1.640 1.00 0.00 C ATOM 223 O VAL A 653 118.115 -10.760 0.558 1.00 0.00 O ATOM 224 CB VAL A 653 118.884 -13.731 1.435 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.457 -13.780 -0.025 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.915 -14.811 1.733 1.00 0.00 C ATOM 0 H VAL A 653 119.888 -13.191 3.653 1.00 0.00 H new ATOM 0 HA VAL A 653 120.253 -12.092 1.112 1.00 0.00 H new ATOM 0 HB VAL A 653 118.006 -13.920 2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 653 118.069 -14.772 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.680 -13.036 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 653 119.315 -13.567 -0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.505 -15.787 1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.814 -14.627 1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 653 120.165 -14.793 2.794 1.00 0.00 H new ATOM 236 N GLU A 654 117.615 -11.043 2.732 1.00 0.00 N ATOM 237 CA GLU A 654 116.523 -10.078 2.720 1.00 0.00 C ATOM 238 C GLU A 654 117.045 -8.668 2.457 1.00 0.00 C ATOM 239 O GLU A 654 116.366 -7.850 1.837 1.00 0.00 O ATOM 240 CB GLU A 654 115.765 -10.116 4.049 1.00 0.00 C ATOM 241 CG GLU A 654 114.255 -10.038 3.889 1.00 0.00 C ATOM 242 CD GLU A 654 113.564 -9.520 5.134 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.199 -10.346 5.999 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 113.385 -8.289 5.246 1.00 0.00 O ATOM 0 H GLU A 654 117.777 -11.486 3.637 1.00 0.00 H new ATOM 0 HA GLU A 654 115.841 -10.349 1.914 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.019 -11.035 4.577 1.00 0.00 H new ATOM 0 HB3 GLU A 654 116.100 -9.287 4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.015 -9.388 3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 654 113.867 -11.028 3.648 1.00 0.00 H new ATOM 251 N ALA A 655 118.256 -8.393 2.932 1.00 0.00 N ATOM 252 CA ALA A 655 118.868 -7.082 2.747 1.00 0.00 C ATOM 253 C ALA A 655 119.316 -6.886 1.303 1.00 0.00 C ATOM 254 O ALA A 655 119.205 -5.791 0.752 1.00 0.00 O ATOM 255 CB ALA A 655 120.046 -6.912 3.694 1.00 0.00 C ATOM 0 H ALA A 655 118.832 -9.059 3.447 1.00 0.00 H new ATOM 0 HA ALA A 655 118.120 -6.323 2.975 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.493 -5.929 3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.701 -7.001 4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.789 -7.683 3.492 1.00 0.00 H new ATOM 261 N LEU A 656 119.819 -7.955 0.695 1.00 0.00 N ATOM 262 CA LEU A 656 120.284 -7.903 -0.687 1.00 0.00 C ATOM 263 C LEU A 656 119.162 -7.461 -1.621 1.00 0.00 C ATOM 264 O LEU A 656 119.289 -6.466 -2.334 1.00 0.00 O ATOM 265 CB LEU A 656 120.813 -9.272 -1.119 1.00 0.00 C ATOM 266 CG LEU A 656 121.733 -9.259 -2.340 1.00 0.00 C ATOM 267 CD1 LEU A 656 120.982 -8.779 -3.572 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.949 -8.382 -2.080 1.00 0.00 C ATOM 0 H LEU A 656 119.915 -8.869 1.138 1.00 0.00 H new ATOM 0 HA LEU A 656 121.091 -7.173 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.353 -9.716 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 656 119.964 -9.921 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 656 122.075 -10.278 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 656 121.654 -8.777 -4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 656 120.143 -9.446 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 656 120.610 -7.769 -3.401 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.594 -8.384 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.624 -7.363 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 656 123.501 -8.770 -1.224 1.00 0.00 H new ATOM 280 N GLY A 657 118.064 -8.212 -1.614 1.00 0.00 N ATOM 281 CA GLY A 657 116.934 -7.886 -2.466 1.00 0.00 C ATOM 282 C GLY A 657 116.463 -6.453 -2.291 1.00 0.00 C ATOM 283 O GLY A 657 116.161 -5.769 -3.267 1.00 0.00 O ATOM 0 H GLY A 657 117.937 -9.041 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.211 -8.049 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.110 -8.565 -2.245 1.00 0.00 H new ATOM 287 N ILE A 658 116.401 -6.002 -1.043 1.00 0.00 N ATOM 288 CA ILE A 658 115.965 -4.643 -0.745 1.00 0.00 C ATOM 289 C ILE A 658 117.021 -3.625 -1.161 1.00 0.00 C ATOM 290 O ILE A 658 116.697 -2.561 -1.690 1.00 0.00 O ATOM 291 CB ILE A 658 115.658 -4.467 0.755 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.710 -5.566 1.237 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.061 -3.093 1.019 1.00 0.00 C ATOM 294 CD1 ILE A 658 114.769 -5.805 2.731 1.00 0.00 C ATOM 0 H ILE A 658 116.647 -6.556 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 658 115.053 -4.470 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 658 116.592 -4.548 1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.690 -5.301 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 658 114.950 -6.495 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.850 -2.986 2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.768 -2.323 0.710 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.136 -2.984 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.071 -6.597 3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 658 115.780 -6.101 3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.499 -4.889 3.257 1.00 0.00 H new ATOM 306 N LEU A 659 118.285 -3.957 -0.918 1.00 0.00 N ATOM 307 CA LEU A 659 119.388 -3.071 -1.267 1.00 0.00 C ATOM 308 C LEU A 659 119.421 -2.811 -2.770 1.00 0.00 C ATOM 309 O LEU A 659 119.714 -1.699 -3.213 1.00 0.00 O ATOM 310 CB LEU A 659 120.720 -3.673 -0.810 1.00 0.00 C ATOM 311 CG LEU A 659 121.286 -3.087 0.487 1.00 0.00 C ATOM 312 CD1 LEU A 659 120.249 -3.152 1.598 1.00 0.00 C ATOM 313 CD2 LEU A 659 122.557 -3.820 0.894 1.00 0.00 C ATOM 0 H LEU A 659 118.570 -4.833 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 659 119.234 -2.121 -0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.590 -4.747 -0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.454 -3.536 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 659 121.536 -2.040 0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 659 120.668 -2.731 2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 659 119.367 -2.581 1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 659 119.967 -4.190 1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.945 -3.390 1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.334 -4.875 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 659 123.303 -3.720 0.106 1.00 0.00 H new ATOM 325 N GLN A 660 119.121 -3.844 -3.551 1.00 0.00 N ATOM 326 CA GLN A 660 119.117 -3.727 -5.005 1.00 0.00 C ATOM 327 C GLN A 660 118.037 -2.757 -5.472 1.00 0.00 C ATOM 328 O GLN A 660 118.276 -1.918 -6.340 1.00 0.00 O ATOM 329 CB GLN A 660 118.900 -5.100 -5.646 1.00 0.00 C ATOM 330 CG GLN A 660 120.192 -5.836 -5.962 1.00 0.00 C ATOM 331 CD GLN A 660 120.157 -6.517 -7.317 1.00 0.00 C ATOM 332 OE1 GLN A 660 119.356 -6.165 -8.182 1.00 0.00 O ATOM 333 NE2 GLN A 660 121.030 -7.500 -7.507 1.00 0.00 N ATOM 0 H GLN A 660 118.878 -4.771 -3.202 1.00 0.00 H new ATOM 0 HA GLN A 660 120.086 -3.337 -5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.297 -5.713 -4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.328 -4.976 -6.566 1.00 0.00 H new ATOM 0 HG2 GLN A 660 121.023 -5.132 -5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.380 -6.581 -5.189 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.676 -7.759 -6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 660 121.054 -7.996 -8.398 1.00 0.00 H new ATOM 342 N SER A 661 116.849 -2.877 -4.888 1.00 0.00 N ATOM 343 CA SER A 661 115.733 -2.009 -5.245 1.00 0.00 C ATOM 344 C SER A 661 116.073 -0.548 -4.975 1.00 0.00 C ATOM 345 O SER A 661 115.598 0.350 -5.673 1.00 0.00 O ATOM 346 CB SER A 661 114.480 -2.406 -4.463 1.00 0.00 C ATOM 347 OG SER A 661 114.315 -3.814 -4.442 1.00 0.00 O ATOM 0 H SER A 661 116.635 -3.566 -4.167 1.00 0.00 H new ATOM 0 HA SER A 661 115.540 -2.128 -6.311 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.550 -2.030 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.604 -1.941 -4.914 1.00 0.00 H new ATOM 0 HG SER A 661 113.508 -4.041 -3.935 1.00 0.00 H new ATOM 353 N PHE A 662 116.895 -0.315 -3.959 1.00 0.00 N ATOM 354 CA PHE A 662 117.298 1.039 -3.596 1.00 0.00 C ATOM 355 C PHE A 662 118.172 1.657 -4.682 1.00 0.00 C ATOM 356 O PHE A 662 118.080 2.852 -4.961 1.00 0.00 O ATOM 357 CB PHE A 662 118.052 1.029 -2.264 1.00 0.00 C ATOM 358 CG PHE A 662 118.261 2.399 -1.684 1.00 0.00 C ATOM 359 CD1 PHE A 662 117.189 3.133 -1.202 1.00 0.00 C ATOM 360 CD2 PHE A 662 119.530 2.952 -1.620 1.00 0.00 C ATOM 361 CE1 PHE A 662 117.379 4.392 -0.668 1.00 0.00 C ATOM 362 CE2 PHE A 662 119.725 4.212 -1.089 1.00 0.00 C ATOM 363 CZ PHE A 662 118.648 4.934 -0.611 1.00 0.00 C ATOM 0 H PHE A 662 117.296 -1.046 -3.371 1.00 0.00 H new ATOM 0 HA PHE A 662 116.397 1.643 -3.492 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.500 0.420 -1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.022 0.552 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 662 116.194 2.716 -1.245 1.00 0.00 H new ATOM 0 HD2 PHE A 662 120.376 2.391 -1.989 1.00 0.00 H new ATOM 0 HE1 PHE A 662 116.535 4.953 -0.295 1.00 0.00 H new ATOM 0 HE2 PHE A 662 120.719 4.633 -1.047 1.00 0.00 H new ATOM 0 HZ PHE A 662 118.798 5.919 -0.194 1.00 0.00 H new ATOM 373 N ILE A 663 119.021 0.834 -5.291 1.00 0.00 N ATOM 374 CA ILE A 663 119.909 1.301 -6.348 1.00 0.00 C ATOM 375 C ILE A 663 119.142 1.558 -7.640 1.00 0.00 C ATOM 376 O ILE A 663 119.466 2.474 -8.395 1.00 0.00 O ATOM 377 CB ILE A 663 121.034 0.285 -6.626 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.720 -0.123 -5.320 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.047 0.868 -7.602 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.648 -1.308 -5.469 1.00 0.00 C ATOM 0 H ILE A 663 119.112 -0.158 -5.070 1.00 0.00 H new ATOM 0 HA ILE A 663 120.350 2.235 -5.999 1.00 0.00 H new ATOM 0 HB ILE A 663 120.594 -0.605 -7.076 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.286 0.726 -4.936 1.00 0.00 H new ATOM 0 HG13 ILE A 663 120.958 -0.360 -4.577 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.835 0.138 -7.788 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.549 1.112 -8.541 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.483 1.772 -7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.099 -1.541 -4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.083 -2.170 -5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.432 -1.068 -6.187 1.00 0.00 H new ATOM 392 N GLN A 664 118.121 0.744 -7.887 1.00 0.00 N ATOM 393 CA GLN A 664 117.306 0.884 -9.088 1.00 0.00 C ATOM 394 C GLN A 664 116.447 2.142 -9.018 1.00 0.00 C ATOM 395 O GLN A 664 116.147 2.758 -10.041 1.00 0.00 O ATOM 396 CB GLN A 664 116.417 -0.348 -9.272 1.00 0.00 C ATOM 397 CG GLN A 664 116.381 -0.864 -10.702 1.00 0.00 C ATOM 398 CD GLN A 664 117.666 -1.561 -11.102 1.00 0.00 C ATOM 399 OE1 GLN A 664 118.751 -1.203 -10.641 1.00 0.00 O ATOM 400 NE2 GLN A 664 117.552 -2.563 -11.967 1.00 0.00 N ATOM 0 H GLN A 664 117.838 -0.019 -7.272 1.00 0.00 H new ATOM 0 HA GLN A 664 117.975 0.971 -9.944 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.772 -1.143 -8.616 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.402 -0.104 -8.957 1.00 0.00 H new ATOM 0 HG2 GLN A 664 115.546 -1.556 -10.814 1.00 0.00 H new ATOM 0 HG3 GLN A 664 116.197 -0.031 -11.381 1.00 0.00 H new ATOM 0 HE21 GLN A 664 116.634 -2.827 -12.324 1.00 0.00 H new ATOM 0 HE22 GLN A 664 118.383 -3.069 -12.274 1.00 0.00 H new ATOM 409 N ASP A 665 116.053 2.518 -7.806 1.00 0.00 N ATOM 410 CA ASP A 665 115.229 3.704 -7.604 1.00 0.00 C ATOM 411 C ASP A 665 116.092 4.916 -7.271 1.00 0.00 C ATOM 412 O ASP A 665 116.105 5.903 -8.008 1.00 0.00 O ATOM 413 CB ASP A 665 114.217 3.461 -6.483 1.00 0.00 C ATOM 414 CG ASP A 665 112.903 2.909 -6.998 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.028 3.716 -7.379 1.00 0.00 O ATOM 416 OD2 ASP A 665 112.748 1.670 -7.023 1.00 0.00 O1- ATOM 0 H ASP A 665 116.291 2.019 -6.949 1.00 0.00 H new ATOM 0 HA ASP A 665 114.693 3.906 -8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.641 2.765 -5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.033 4.397 -5.955 1.00 0.00 H new ATOM 421 N VAL A 666 116.812 4.837 -6.158 1.00 0.00 N ATOM 422 CA VAL A 666 117.679 5.928 -5.728 1.00 0.00 C ATOM 423 C VAL A 666 118.990 5.927 -6.506 1.00 0.00 C ATOM 424 O VAL A 666 119.265 6.844 -7.280 1.00 0.00 O ATOM 425 CB VAL A 666 117.990 5.839 -4.222 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.724 7.085 -3.752 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.711 5.633 -3.424 1.00 0.00 C ATOM 0 H VAL A 666 116.813 4.028 -5.536 1.00 0.00 H new ATOM 0 HA VAL A 666 117.142 6.855 -5.926 1.00 0.00 H new ATOM 0 HB VAL A 666 118.639 4.979 -4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.935 7.003 -2.686 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.661 7.184 -4.300 1.00 0.00 H new ATOM 0 HG13 VAL A 666 118.103 7.963 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.950 5.572 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.036 6.471 -3.597 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.230 4.708 -3.741 1.00 0.00 H new ATOM 437 N GLY A 667 119.796 4.892 -6.296 1.00 0.00 N ATOM 438 CA GLY A 667 121.069 4.791 -6.984 1.00 0.00 C ATOM 439 C GLY A 667 122.204 4.413 -6.053 1.00 0.00 C ATOM 440 O GLY A 667 121.975 3.864 -4.976 1.00 0.00 O ATOM 0 H GLY A 667 119.590 4.121 -5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.991 4.048 -7.777 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.297 5.744 -7.461 1.00 0.00 H new ATOM 444 N LEU A 668 123.431 4.708 -6.469 1.00 0.00 N ATOM 445 CA LEU A 668 124.606 4.395 -5.664 1.00 0.00 C ATOM 446 C LEU A 668 125.092 5.628 -4.908 1.00 0.00 C ATOM 447 O LEU A 668 126.288 5.785 -4.658 1.00 0.00 O ATOM 448 CB LEU A 668 125.728 3.849 -6.549 1.00 0.00 C ATOM 449 CG LEU A 668 125.690 2.338 -6.782 1.00 0.00 C ATOM 450 CD1 LEU A 668 126.205 2.000 -8.172 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.506 1.616 -5.720 1.00 0.00 C ATOM 0 H LEU A 668 123.638 5.163 -7.358 1.00 0.00 H new ATOM 0 HA LEU A 668 124.324 3.633 -4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.685 4.352 -7.515 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.685 4.108 -6.097 1.00 0.00 H new ATOM 0 HG LEU A 668 124.655 2.003 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 668 126.171 0.921 -8.320 1.00 0.00 H new ATOM 0 HD12 LEU A 668 125.581 2.489 -8.920 1.00 0.00 H new ATOM 0 HD13 LEU A 668 127.233 2.348 -8.274 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.469 0.542 -5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.541 1.955 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.094 1.833 -4.735 1.00 0.00 H new ATOM 463 N TYR A 669 124.157 6.502 -4.548 1.00 0.00 N ATOM 464 CA TYR A 669 124.490 7.722 -3.821 1.00 0.00 C ATOM 465 C TYR A 669 123.627 7.861 -2.569 1.00 0.00 C ATOM 466 O TYR A 669 122.831 8.793 -2.451 1.00 0.00 O ATOM 467 CB TYR A 669 124.306 8.944 -4.723 1.00 0.00 C ATOM 468 CG TYR A 669 124.884 8.768 -6.109 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.198 8.357 -6.287 1.00 0.00 C ATOM 470 CD2 TYR A 669 124.115 9.016 -7.239 1.00 0.00 C ATOM 471 CE1 TYR A 669 126.730 8.195 -7.552 1.00 0.00 C ATOM 472 CE2 TYR A 669 124.639 8.856 -8.507 1.00 0.00 C ATOM 473 CZ TYR A 669 125.947 8.446 -8.659 1.00 0.00 C ATOM 474 OH TYR A 669 126.472 8.287 -9.921 1.00 0.00 O ATOM 0 H TYR A 669 123.163 6.388 -4.748 1.00 0.00 H new ATOM 0 HA TYR A 669 125.534 7.661 -3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.242 9.165 -4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 669 124.774 9.807 -4.250 1.00 0.00 H new ATOM 0 HD1 TYR A 669 126.815 8.161 -5.422 1.00 0.00 H new ATOM 0 HD2 TYR A 669 123.091 9.339 -7.124 1.00 0.00 H new ATOM 0 HE1 TYR A 669 127.754 7.873 -7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 669 124.027 9.051 -9.375 1.00 0.00 H new ATOM 0 HH TYR A 669 125.789 8.503 -10.589 1.00 0.00 H new ATOM 484 N PRO A 670 123.773 6.928 -1.611 1.00 0.00 N ATOM 485 CA PRO A 670 123.003 6.950 -0.364 1.00 0.00 C ATOM 486 C PRO A 670 123.452 8.064 0.575 1.00 0.00 C ATOM 487 O PRO A 670 124.642 8.366 0.673 1.00 0.00 O ATOM 488 CB PRO A 670 123.294 5.581 0.253 1.00 0.00 C ATOM 489 CG PRO A 670 124.629 5.201 -0.285 1.00 0.00 C ATOM 490 CD PRO A 670 124.699 5.781 -1.670 1.00 0.00 C ATOM 0 HA PRO A 670 121.944 7.138 -0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.305 5.632 1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.533 4.852 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.429 5.594 0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.746 4.118 -0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.712 6.095 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.393 5.056 -2.424 1.00 0.00 H new ATOM 498 N ASP A 671 122.493 8.671 1.267 1.00 0.00 N ATOM 499 CA ASP A 671 122.790 9.751 2.200 1.00 0.00 C ATOM 500 C ASP A 671 122.767 9.246 3.639 1.00 0.00 C ATOM 501 O ASP A 671 122.383 8.107 3.900 1.00 0.00 O ATOM 502 CB ASP A 671 121.783 10.891 2.031 1.00 0.00 C ATOM 503 CG ASP A 671 122.354 12.234 2.439 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.474 12.564 1.992 1.00 0.00 O ATOM 505 OD2 ASP A 671 121.685 12.955 3.208 1.00 0.00 O1- ATOM 0 H ASP A 671 121.504 8.433 1.199 1.00 0.00 H new ATOM 0 HA ASP A 671 123.790 10.124 1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.462 10.937 0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 671 120.896 10.680 2.629 1.00 0.00 H new ATOM 510 N GLU A 672 123.182 10.102 4.569 1.00 0.00 N ATOM 511 CA GLU A 672 123.210 9.743 5.983 1.00 0.00 C ATOM 512 C GLU A 672 121.857 9.202 6.441 1.00 0.00 C ATOM 513 O GLU A 672 121.782 8.409 7.380 1.00 0.00 O ATOM 514 CB GLU A 672 123.599 10.956 6.831 1.00 0.00 C ATOM 515 CG GLU A 672 125.091 11.041 7.120 1.00 0.00 C ATOM 516 CD GLU A 672 125.435 12.166 8.075 1.00 0.00 C ATOM 517 OE1 GLU A 672 124.634 12.432 8.995 1.00 0.00 O ATOM 518 OE2 GLU A 672 126.509 12.783 7.904 1.00 0.00 O1- ATOM 0 H GLU A 672 123.503 11.049 4.368 1.00 0.00 H new ATOM 0 HA GLU A 672 123.956 8.959 6.115 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.284 11.864 6.318 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.056 10.919 7.775 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.430 10.095 7.541 1.00 0.00 H new ATOM 0 HG3 GLU A 672 125.631 11.185 6.184 1.00 0.00 H new ATOM 525 N GLU A 673 120.793 9.633 5.773 1.00 0.00 N ATOM 526 CA GLU A 673 119.446 9.188 6.112 1.00 0.00 C ATOM 527 C GLU A 673 119.176 7.796 5.550 1.00 0.00 C ATOM 528 O GLU A 673 118.472 6.994 6.165 1.00 0.00 O ATOM 529 CB GLU A 673 118.410 10.181 5.578 1.00 0.00 C ATOM 530 CG GLU A 673 117.432 10.666 6.637 1.00 0.00 C ATOM 531 CD GLU A 673 117.285 12.174 6.649 1.00 0.00 C ATOM 532 OE1 GLU A 673 118.308 12.871 6.821 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 116.145 12.662 6.487 1.00 0.00 O ATOM 0 H GLU A 673 120.837 10.290 4.994 1.00 0.00 H new ATOM 0 HA GLU A 673 119.366 9.141 7.198 1.00 0.00 H new ATOM 0 HB2 GLU A 673 118.928 11.040 5.152 1.00 0.00 H new ATOM 0 HB3 GLU A 673 117.852 9.711 4.768 1.00 0.00 H new ATOM 0 HG2 GLU A 673 116.457 10.211 6.461 1.00 0.00 H new ATOM 0 HG3 GLU A 673 117.768 10.330 7.618 1.00 0.00 H new ATOM 540 N ALA A 674 119.739 7.515 4.379 1.00 0.00 N ATOM 541 CA ALA A 674 119.557 6.219 3.736 1.00 0.00 C ATOM 542 C ALA A 674 120.436 5.157 4.387 1.00 0.00 C ATOM 543 O ALA A 674 120.059 3.988 4.468 1.00 0.00 O ATOM 544 CB ALA A 674 119.859 6.320 2.249 1.00 0.00 C ATOM 0 H ALA A 674 120.324 8.167 3.857 1.00 0.00 H new ATOM 0 HA ALA A 674 118.517 5.920 3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.719 5.345 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.185 7.043 1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 674 120.890 6.645 2.108 1.00 0.00 H new ATOM 550 N ILE A 675 121.608 5.571 4.854 1.00 0.00 N ATOM 551 CA ILE A 675 122.537 4.654 5.504 1.00 0.00 C ATOM 552 C ILE A 675 122.087 4.345 6.930 1.00 0.00 C ATOM 553 O ILE A 675 122.446 3.311 7.494 1.00 0.00 O ATOM 554 CB ILE A 675 123.968 5.228 5.538 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.413 5.624 4.129 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.935 4.219 6.138 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.780 6.272 4.087 1.00 0.00 C ATOM 0 H ILE A 675 121.937 6.535 4.795 1.00 0.00 H new ATOM 0 HA ILE A 675 122.541 3.735 4.917 1.00 0.00 H new ATOM 0 HB ILE A 675 123.969 6.118 6.167 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.421 4.736 3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.681 6.311 3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.939 4.642 6.153 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.626 3.980 7.156 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.933 3.311 5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.031 6.526 3.057 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.772 7.178 4.693 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.523 5.579 4.481 1.00 0.00 H new ATOM 569 N GLN A 676 121.298 5.247 7.506 1.00 0.00 N ATOM 570 CA GLN A 676 120.795 5.071 8.863 1.00 0.00 C ATOM 571 C GLN A 676 119.480 4.299 8.862 1.00 0.00 C ATOM 572 O GLN A 676 119.166 3.587 9.817 1.00 0.00 O ATOM 573 CB GLN A 676 120.601 6.430 9.536 1.00 0.00 C ATOM 574 CG GLN A 676 120.483 6.349 11.048 1.00 0.00 C ATOM 575 CD GLN A 676 121.748 6.792 11.758 1.00 0.00 C ATOM 576 OE1 GLN A 676 122.846 6.335 11.436 1.00 0.00 O ATOM 577 NE2 GLN A 676 121.601 7.687 12.728 1.00 0.00 N ATOM 0 H GLN A 676 120.993 6.108 7.053 1.00 0.00 H new ATOM 0 HA GLN A 676 121.531 4.496 9.424 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.441 7.076 9.280 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.703 6.900 9.135 1.00 0.00 H new ATOM 0 HG2 GLN A 676 119.650 6.970 11.377 1.00 0.00 H new ATOM 0 HG3 GLN A 676 120.250 5.324 11.336 1.00 0.00 H new ATOM 0 HE21 GLN A 676 120.672 8.038 12.961 1.00 0.00 H new ATOM 0 HE22 GLN A 676 122.417 8.023 13.240 1.00 0.00 H new ATOM 586 N THR A 677 118.712 4.444 7.786 1.00 0.00 N ATOM 587 CA THR A 677 117.430 3.759 7.666 1.00 0.00 C ATOM 588 C THR A 677 117.624 2.285 7.313 1.00 0.00 C ATOM 589 O THR A 677 116.806 1.438 7.672 1.00 0.00 O ATOM 590 CB THR A 677 116.528 4.428 6.606 1.00 0.00 C ATOM 591 OG1 THR A 677 115.172 3.994 6.773 1.00 0.00 O ATOM 592 CG2 THR A 677 116.995 4.105 5.193 1.00 0.00 C ATOM 0 H THR A 677 118.955 5.029 6.986 1.00 0.00 H new ATOM 0 HA THR A 677 116.940 3.831 8.637 1.00 0.00 H new ATOM 0 HB THR A 677 116.591 5.507 6.748 1.00 0.00 H new ATOM 0 HG1 THR A 677 114.606 4.424 6.098 1.00 0.00 H new ATOM 0 HG21 THR A 677 116.338 4.592 4.472 1.00 0.00 H new ATOM 0 HG22 THR A 677 118.015 4.465 5.055 1.00 0.00 H new ATOM 0 HG23 THR A 677 116.967 3.026 5.038 1.00 0.00 H new ATOM 600 N LEU A 678 118.712 1.987 6.610 1.00 0.00 N ATOM 601 CA LEU A 678 119.016 0.618 6.210 1.00 0.00 C ATOM 602 C LEU A 678 119.681 -0.146 7.351 1.00 0.00 C ATOM 603 O LEU A 678 119.331 -1.291 7.632 1.00 0.00 O ATOM 604 CB LEU A 678 119.923 0.614 4.977 1.00 0.00 C ATOM 605 CG LEU A 678 119.197 0.476 3.637 1.00 0.00 C ATOM 606 CD1 LEU A 678 118.169 1.583 3.471 1.00 0.00 C ATOM 607 CD2 LEU A 678 120.195 0.496 2.489 1.00 0.00 C ATOM 0 H LEU A 678 119.399 2.677 6.305 1.00 0.00 H new ATOM 0 HA LEU A 678 118.078 0.120 5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.500 1.539 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.636 -0.205 5.072 1.00 0.00 H new ATOM 0 HG LEU A 678 118.675 -0.481 3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 678 117.663 1.469 2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 678 117.438 1.524 4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 678 118.668 2.551 3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.663 0.397 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.743 1.438 2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 678 120.894 -0.332 2.601 1.00 0.00 H new ATOM 619 N SER A 679 120.645 0.497 8.003 1.00 0.00 N ATOM 620 CA SER A 679 121.361 -0.120 9.112 1.00 0.00 C ATOM 621 C SER A 679 120.411 -0.445 10.260 1.00 0.00 C ATOM 622 O SER A 679 120.536 -1.485 10.907 1.00 0.00 O ATOM 623 CB SER A 679 122.476 0.803 9.605 1.00 0.00 C ATOM 624 OG SER A 679 121.949 2.017 10.109 1.00 0.00 O ATOM 0 H SER A 679 120.948 1.446 7.782 1.00 0.00 H new ATOM 0 HA SER A 679 121.801 -1.050 8.753 1.00 0.00 H new ATOM 0 HB2 SER A 679 123.050 0.301 10.384 1.00 0.00 H new ATOM 0 HB3 SER A 679 123.165 1.014 8.787 1.00 0.00 H new ATOM 0 HG SER A 679 122.682 2.588 10.419 1.00 0.00 H new ATOM 630 N ALA A 680 119.462 0.452 10.508 1.00 0.00 N ATOM 631 CA ALA A 680 118.492 0.260 11.579 1.00 0.00 C ATOM 632 C ALA A 680 117.452 -0.789 11.194 1.00 0.00 C ATOM 633 O ALA A 680 117.136 -1.680 11.982 1.00 0.00 O ATOM 634 CB ALA A 680 117.813 1.578 11.917 1.00 0.00 C ATOM 0 H ALA A 680 119.344 1.318 9.982 1.00 0.00 H new ATOM 0 HA ALA A 680 119.025 -0.099 12.460 1.00 0.00 H new ATOM 0 HB1 ALA A 680 117.091 1.420 12.718 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.562 2.301 12.240 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.298 1.959 11.035 1.00 0.00 H new ATOM 640 N GLN A 681 116.925 -0.676 9.979 1.00 0.00 N ATOM 641 CA GLN A 681 115.923 -1.615 9.491 1.00 0.00 C ATOM 642 C GLN A 681 116.519 -3.009 9.325 1.00 0.00 C ATOM 643 O GLN A 681 115.941 -4.000 9.769 1.00 0.00 O ATOM 644 CB GLN A 681 115.346 -1.131 8.159 1.00 0.00 C ATOM 645 CG GLN A 681 114.224 -2.006 7.628 1.00 0.00 C ATOM 646 CD GLN A 681 114.110 -1.953 6.117 1.00 0.00 C ATOM 647 OE1 GLN A 681 115.083 -1.667 5.419 1.00 0.00 O ATOM 648 NE2 GLN A 681 112.917 -2.231 5.602 1.00 0.00 N ATOM 0 H GLN A 681 117.176 0.057 9.315 1.00 0.00 H new ATOM 0 HA GLN A 681 115.121 -1.668 10.228 1.00 0.00 H new ATOM 0 HB2 GLN A 681 114.975 -0.114 8.282 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.146 -1.091 7.419 1.00 0.00 H new ATOM 0 HG2 GLN A 681 114.393 -3.037 7.940 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.280 -1.689 8.071 1.00 0.00 H new ATOM 0 HE21 GLN A 681 112.137 -2.463 6.217 1.00 0.00 H new ATOM 0 HE22 GLN A 681 112.781 -2.212 4.591 1.00 0.00 H new ATOM 657 N LEU A 682 117.680 -3.075 8.681 1.00 0.00 N ATOM 658 CA LEU A 682 118.358 -4.347 8.455 1.00 0.00 C ATOM 659 C LEU A 682 119.116 -4.796 9.702 1.00 0.00 C ATOM 660 O LEU A 682 119.448 -5.973 9.846 1.00 0.00 O ATOM 661 CB LEU A 682 119.320 -4.232 7.273 1.00 0.00 C ATOM 662 CG LEU A 682 118.706 -3.671 5.989 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.782 -3.438 4.940 1.00 0.00 C ATOM 664 CD2 LEU A 682 117.634 -4.610 5.457 1.00 0.00 C ATOM 0 H LEU A 682 118.171 -2.263 8.307 1.00 0.00 H new ATOM 0 HA LEU A 682 117.600 -5.096 8.228 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.156 -3.597 7.565 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.729 -5.220 7.060 1.00 0.00 H new ATOM 0 HG LEU A 682 118.240 -2.713 6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.326 -3.039 4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.514 -2.726 5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.278 -4.381 4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.208 -4.195 4.543 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.076 -5.583 5.242 1.00 0.00 H new ATOM 0 HD23 LEU A 682 116.848 -4.726 6.204 1.00 0.00 H new ATOM 676 N ASP A 683 119.392 -3.853 10.601 1.00 0.00 N ATOM 677 CA ASP A 683 120.113 -4.156 11.833 1.00 0.00 C ATOM 678 C ASP A 683 121.559 -4.542 11.533 1.00 0.00 C ATOM 679 O ASP A 683 122.109 -5.459 12.144 1.00 0.00 O ATOM 680 CB ASP A 683 119.417 -5.284 12.597 1.00 0.00 C ATOM 681 CG ASP A 683 119.366 -5.025 14.090 1.00 0.00 C ATOM 682 OD1 ASP A 683 120.415 -5.163 14.754 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 118.277 -4.682 14.597 1.00 0.00 O ATOM 0 H ASP A 683 119.127 -2.873 10.498 1.00 0.00 H new ATOM 0 HA ASP A 683 120.115 -3.260 12.453 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.403 -5.405 12.217 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.940 -6.222 12.411 1.00 0.00 H new ATOM 688 N LEU A 684 122.171 -3.834 10.588 1.00 0.00 N ATOM 689 CA LEU A 684 123.553 -4.099 10.206 1.00 0.00 C ATOM 690 C LEU A 684 124.428 -2.872 10.449 1.00 0.00 C ATOM 691 O LEU A 684 123.948 -1.739 10.409 1.00 0.00 O ATOM 692 CB LEU A 684 123.624 -4.513 8.735 1.00 0.00 C ATOM 693 CG LEU A 684 123.625 -6.023 8.485 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.412 -6.319 7.010 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.927 -6.640 8.974 1.00 0.00 C ATOM 0 H LEU A 684 121.730 -3.072 10.073 1.00 0.00 H new ATOM 0 HA LEU A 684 123.928 -4.916 10.823 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.777 -4.074 8.209 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.527 -4.087 8.297 1.00 0.00 H new ATOM 0 HG LEU A 684 122.802 -6.468 9.045 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.416 -7.397 6.851 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.454 -5.908 6.691 1.00 0.00 H new ATOM 0 HD13 LEU A 684 124.213 -5.864 6.428 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.913 -7.714 8.789 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.765 -6.191 8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 684 125.037 -6.457 10.043 1.00 0.00 H new ATOM 707 N PRO A 685 125.731 -3.082 10.705 1.00 0.00 N ATOM 708 CA PRO A 685 126.674 -1.985 10.955 1.00 0.00 C ATOM 709 C PRO A 685 126.597 -0.899 9.887 1.00 0.00 C ATOM 710 O PRO A 685 125.952 -1.076 8.852 1.00 0.00 O ATOM 711 CB PRO A 685 128.038 -2.675 10.918 1.00 0.00 C ATOM 712 CG PRO A 685 127.756 -4.084 11.311 1.00 0.00 C ATOM 713 CD PRO A 685 126.388 -4.401 10.772 1.00 0.00 C ATOM 0 HA PRO A 685 126.465 -1.474 11.895 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.482 -2.622 9.924 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.740 -2.204 11.607 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.504 -4.761 10.898 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.785 -4.200 12.394 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.442 -4.873 9.791 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.848 -5.086 11.426 1.00 0.00 H new ATOM 721 N LYS A 686 127.257 0.225 10.144 1.00 0.00 N ATOM 722 CA LYS A 686 127.263 1.340 9.205 1.00 0.00 C ATOM 723 C LYS A 686 128.324 1.139 8.126 1.00 0.00 C ATOM 724 O LYS A 686 128.094 1.434 6.954 1.00 0.00 O ATOM 725 CB LYS A 686 127.514 2.656 9.943 1.00 0.00 C ATOM 726 CG LYS A 686 126.246 3.297 10.492 1.00 0.00 C ATOM 727 CD LYS A 686 126.174 4.780 10.157 1.00 0.00 C ATOM 728 CE LYS A 686 126.230 5.640 11.410 1.00 0.00 C ATOM 729 NZ LYS A 686 127.582 6.228 11.620 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.795 0.388 10.995 1.00 0.00 H new ATOM 0 HA LYS A 686 126.285 1.381 8.725 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.206 2.476 10.766 1.00 0.00 H new ATOM 0 HB3 LYS A 686 128.001 3.356 9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.374 2.788 10.081 1.00 0.00 H new ATOM 0 HG3 LYS A 686 126.211 3.166 11.574 1.00 0.00 H new ATOM 0 HD2 LYS A 686 126.999 5.045 9.496 1.00 0.00 H new ATOM 0 HD3 LYS A 686 125.252 4.987 9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.494 6.440 11.334 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.958 5.037 12.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 127.578 6.807 12.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 128.281 5.464 11.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 127.832 6.824 10.805 1.00 0.00 H new ATOM 743 N TYR A 687 129.485 0.636 8.532 1.00 0.00 N ATOM 744 CA TYR A 687 130.580 0.397 7.599 1.00 0.00 C ATOM 745 C TYR A 687 130.177 -0.619 6.535 1.00 0.00 C ATOM 746 O TYR A 687 130.640 -0.558 5.395 1.00 0.00 O ATOM 747 CB TYR A 687 131.820 -0.095 8.349 1.00 0.00 C ATOM 748 CG TYR A 687 131.648 -1.456 8.985 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.665 -2.611 8.214 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.469 -1.585 10.357 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.508 -3.856 8.791 1.00 0.00 C ATOM 752 CE2 TYR A 687 131.311 -2.828 10.942 1.00 0.00 C ATOM 753 CZ TYR A 687 131.332 -3.960 10.154 1.00 0.00 C ATOM 754 OH TYR A 687 131.176 -5.198 10.733 1.00 0.00 O ATOM 0 H TYR A 687 129.692 0.386 9.499 1.00 0.00 H new ATOM 0 HA TYR A 687 130.814 1.340 7.104 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.661 -0.131 7.657 1.00 0.00 H new ATOM 0 HB3 TYR A 687 132.075 0.628 9.124 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.803 -2.534 7.146 1.00 0.00 H new ATOM 0 HD2 TYR A 687 131.453 -0.700 10.976 1.00 0.00 H new ATOM 0 HE1 TYR A 687 131.523 -4.744 8.177 1.00 0.00 H new ATOM 0 HE2 TYR A 687 131.172 -2.912 12.010 1.00 0.00 H new ATOM 0 HH TYR A 687 131.064 -5.095 11.701 1.00 0.00 H new ATOM 764 N THR A 688 129.309 -1.552 6.913 1.00 0.00 N ATOM 765 CA THR A 688 128.843 -2.580 5.991 1.00 0.00 C ATOM 766 C THR A 688 128.068 -1.966 4.830 1.00 0.00 C ATOM 767 O THR A 688 128.191 -2.407 3.688 1.00 0.00 O ATOM 768 CB THR A 688 127.943 -3.608 6.706 1.00 0.00 C ATOM 769 OG1 THR A 688 128.416 -3.831 8.039 1.00 0.00 O ATOM 770 CG2 THR A 688 127.919 -4.925 5.944 1.00 0.00 C ATOM 0 H THR A 688 128.915 -1.617 7.851 1.00 0.00 H new ATOM 0 HA THR A 688 129.729 -3.086 5.607 1.00 0.00 H new ATOM 0 HB THR A 688 126.930 -3.208 6.744 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.396 -3.815 8.045 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.278 -5.636 6.466 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.531 -4.757 4.939 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.930 -5.327 5.880 1.00 0.00 H new ATOM 778 N ILE A 689 127.271 -0.946 5.131 1.00 0.00 N ATOM 779 CA ILE A 689 126.477 -0.270 4.112 1.00 0.00 C ATOM 780 C ILE A 689 127.361 0.558 3.187 1.00 0.00 C ATOM 781 O ILE A 689 127.126 0.621 1.980 1.00 0.00 O ATOM 782 CB ILE A 689 125.416 0.650 4.747 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.628 -0.106 5.818 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.481 1.197 3.680 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.909 -1.329 5.289 1.00 0.00 C ATOM 0 H ILE A 689 127.158 -0.570 6.072 1.00 0.00 H new ATOM 0 HA ILE A 689 125.976 -1.046 3.534 1.00 0.00 H new ATOM 0 HB ILE A 689 125.923 1.490 5.222 1.00 0.00 H new ATOM 0 HG12 ILE A 689 125.310 -0.410 6.612 1.00 0.00 H new ATOM 0 HG13 ILE A 689 123.899 0.569 6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.738 1.845 4.145 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.056 1.769 2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.979 0.370 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.371 -1.815 6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.202 -1.029 4.515 1.00 0.00 H new ATOM 0 HD13 ILE A 689 124.635 -2.024 4.867 1.00 0.00 H new ATOM 797 N ILE A 690 128.376 1.195 3.761 1.00 0.00 N ATOM 798 CA ILE A 690 129.295 2.021 2.986 1.00 0.00 C ATOM 799 C ILE A 690 130.236 1.163 2.145 1.00 0.00 C ATOM 800 O ILE A 690 130.670 1.572 1.071 1.00 0.00 O ATOM 801 CB ILE A 690 130.133 2.937 3.901 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.226 3.691 4.875 1.00 0.00 C ATOM 803 CG2 ILE A 690 130.952 3.912 3.068 1.00 0.00 C ATOM 804 CD1 ILE A 690 129.951 4.207 6.098 1.00 0.00 C ATOM 0 H ILE A 690 128.583 1.155 4.759 1.00 0.00 H new ATOM 0 HA ILE A 690 128.685 2.637 2.325 1.00 0.00 H new ATOM 0 HB ILE A 690 130.819 2.318 4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.765 4.531 4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.419 3.031 5.192 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.538 4.552 3.728 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.622 3.356 2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.283 4.527 2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.247 4.731 6.744 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.389 3.370 6.642 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.741 4.893 5.791 1.00 0.00 H new ATOM 816 N LYS A 691 130.545 -0.029 2.644 1.00 0.00 N ATOM 817 CA LYS A 691 131.436 -0.944 1.939 1.00 0.00 C ATOM 818 C LYS A 691 130.702 -1.660 0.810 1.00 0.00 C ATOM 819 O LYS A 691 131.296 -1.999 -0.214 1.00 0.00 O ATOM 820 CB LYS A 691 132.023 -1.969 2.912 1.00 0.00 C ATOM 821 CG LYS A 691 133.315 -1.516 3.568 1.00 0.00 C ATOM 822 CD LYS A 691 133.924 -2.617 4.420 1.00 0.00 C ATOM 823 CE LYS A 691 134.900 -3.465 3.619 1.00 0.00 C ATOM 824 NZ LYS A 691 134.194 -4.421 2.718 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.192 -0.384 3.533 1.00 0.00 H new ATOM 0 HA LYS A 691 132.247 -0.358 1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.288 -2.184 3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.204 -2.902 2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 691 134.027 -1.213 2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.122 -0.640 4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.439 -2.176 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 691 133.132 -3.251 4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 691 135.544 -2.815 3.026 1.00 0.00 H new ATOM 0 HE3 LYS A 691 135.546 -4.018 4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 134.806 -5.241 2.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 133.314 -4.740 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 133.969 -3.949 1.819 1.00 0.00 H new ATOM 838 N PHE A 692 129.407 -1.887 1.002 1.00 0.00 N ATOM 839 CA PHE A 692 128.593 -2.563 0.000 1.00 0.00 C ATOM 840 C PHE A 692 128.392 -1.682 -1.228 1.00 0.00 C ATOM 841 O PHE A 692 128.724 -2.075 -2.346 1.00 0.00 O ATOM 842 CB PHE A 692 127.234 -2.947 0.591 1.00 0.00 C ATOM 843 CG PHE A 692 126.373 -3.741 -0.350 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.776 -4.992 -0.791 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.163 -3.236 -0.796 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.987 -5.724 -1.656 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.369 -3.963 -1.662 1.00 0.00 C ATOM 848 CZ PHE A 692 124.782 -5.209 -2.094 1.00 0.00 C ATOM 0 H PHE A 692 128.899 -1.612 1.843 1.00 0.00 H new ATOM 0 HA PHE A 692 129.120 -3.467 -0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.393 -3.526 1.501 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.703 -2.040 0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.718 -5.399 -0.454 1.00 0.00 H new ATOM 0 HD2 PHE A 692 124.836 -2.262 -0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 692 126.312 -6.698 -1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.427 -3.558 -2.001 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.164 -5.779 -2.772 1.00 0.00 H new ATOM 858 N PHE A 693 127.849 -0.488 -1.012 1.00 0.00 N ATOM 859 CA PHE A 693 127.603 0.449 -2.102 1.00 0.00 C ATOM 860 C PHE A 693 128.901 0.796 -2.827 1.00 0.00 C ATOM 861 O PHE A 693 128.903 1.034 -4.036 1.00 0.00 O ATOM 862 CB PHE A 693 126.948 1.724 -1.568 1.00 0.00 C ATOM 863 CG PHE A 693 125.477 1.576 -1.302 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.592 1.351 -2.343 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.981 1.663 -0.012 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.237 1.215 -2.103 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.628 1.528 0.236 1.00 0.00 C ATOM 868 CZ PHE A 693 122.755 1.304 -0.811 1.00 0.00 C ATOM 0 H PHE A 693 127.571 -0.147 -0.092 1.00 0.00 H new ATOM 0 HA PHE A 693 126.928 -0.029 -2.812 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.448 2.021 -0.646 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.100 2.529 -2.287 1.00 0.00 H new ATOM 0 HD1 PHE A 693 124.964 1.281 -3.354 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.659 1.838 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.557 1.040 -2.923 1.00 0.00 H new ATOM 0 HE2 PHE A 693 123.254 1.598 1.247 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.697 1.199 -0.620 1.00 0.00 H new ATOM 878 N GLN A 694 130.001 0.825 -2.084 1.00 0.00 N ATOM 879 CA GLN A 694 131.302 1.145 -2.658 1.00 0.00 C ATOM 880 C GLN A 694 131.842 -0.025 -3.475 1.00 0.00 C ATOM 881 O GLN A 694 132.566 0.169 -4.451 1.00 0.00 O ATOM 882 CB GLN A 694 132.296 1.509 -1.552 1.00 0.00 C ATOM 883 CG GLN A 694 133.488 2.312 -2.046 1.00 0.00 C ATOM 884 CD GLN A 694 133.832 3.471 -1.128 1.00 0.00 C ATOM 885 OE1 GLN A 694 133.182 4.515 -1.159 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.860 3.289 -0.307 1.00 0.00 N ATOM 0 H GLN A 694 130.018 0.631 -1.083 1.00 0.00 H new ATOM 0 HA GLN A 694 131.176 2.000 -3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.777 2.081 -0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.655 0.594 -1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.353 1.654 -2.135 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.275 2.695 -3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 694 135.370 2.406 -0.316 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.139 4.033 0.333 1.00 0.00 H new ATOM 895 N ASN A 695 131.483 -1.238 -3.069 1.00 0.00 N ATOM 896 CA ASN A 695 131.931 -2.439 -3.764 1.00 0.00 C ATOM 897 C ASN A 695 131.401 -2.472 -5.195 1.00 0.00 C ATOM 898 O ASN A 695 132.141 -2.761 -6.135 1.00 0.00 O ATOM 899 CB ASN A 695 131.473 -3.690 -3.011 1.00 0.00 C ATOM 900 CG ASN A 695 132.532 -4.212 -2.058 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.402 -3.465 -1.610 1.00 0.00 O ATOM 902 ND2 ASN A 695 132.463 -5.499 -1.745 1.00 0.00 N ATOM 0 H ASN A 695 130.884 -1.415 -2.263 1.00 0.00 H new ATOM 0 HA ASN A 695 133.020 -2.421 -3.800 1.00 0.00 H new ATOM 0 HB2 ASN A 695 130.566 -3.462 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.218 -4.470 -3.729 1.00 0.00 H new ATOM 0 HD21 ASN A 695 133.148 -5.907 -1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 695 131.724 -6.081 -2.140 1.00 0.00 H new ATOM 909 N GLN A 696 130.115 -2.172 -5.352 1.00 0.00 N ATOM 910 CA GLN A 696 129.488 -2.167 -6.668 1.00 0.00 C ATOM 911 C GLN A 696 130.067 -1.062 -7.545 1.00 0.00 C ATOM 912 O GLN A 696 130.136 -1.197 -8.766 1.00 0.00 O ATOM 913 CB GLN A 696 127.974 -1.985 -6.532 1.00 0.00 C ATOM 914 CG GLN A 696 127.318 -3.005 -5.616 1.00 0.00 C ATOM 915 CD GLN A 696 127.011 -4.309 -6.323 1.00 0.00 C ATOM 916 OE1 GLN A 696 127.039 -4.386 -7.552 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.712 -5.346 -5.550 1.00 0.00 N ATOM 0 H GLN A 696 129.488 -1.930 -4.585 1.00 0.00 H new ATOM 0 HA GLN A 696 129.693 -3.126 -7.144 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.770 -0.984 -6.152 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.518 -2.051 -7.520 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.974 -3.201 -4.768 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.395 -2.587 -5.215 1.00 0.00 H new ATOM 0 HE21 GLN A 696 126.700 -5.239 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.494 -6.249 -5.970 1.00 0.00 H new ATOM 926 N ARG A 697 130.482 0.033 -6.915 1.00 0.00 N ATOM 927 CA ARG A 697 131.054 1.161 -7.638 1.00 0.00 C ATOM 928 C ARG A 697 132.422 0.803 -8.214 1.00 0.00 C ATOM 929 O ARG A 697 132.818 1.318 -9.260 1.00 0.00 O ATOM 930 CB ARG A 697 131.178 2.375 -6.716 1.00 0.00 C ATOM 931 CG ARG A 697 129.880 3.147 -6.547 1.00 0.00 C ATOM 932 CD ARG A 697 129.815 4.341 -7.485 1.00 0.00 C ATOM 933 NE ARG A 697 129.351 3.966 -8.819 1.00 0.00 N ATOM 934 CZ ARG A 697 128.922 4.838 -9.728 1.00 0.00 C ATOM 935 NH1 ARG A 697 128.894 6.136 -9.450 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 128.518 4.413 -10.917 1.00 0.00 N ATOM 0 H ARG A 697 130.432 0.162 -5.904 1.00 0.00 H new ATOM 0 HA ARG A 697 130.386 1.407 -8.463 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.523 2.043 -5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.940 3.045 -7.113 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.035 2.486 -6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.790 3.488 -5.516 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.147 5.094 -7.067 1.00 0.00 H new ATOM 0 HD3 ARG A 697 130.802 4.797 -7.560 1.00 0.00 H new ATOM 0 HE ARG A 697 129.356 2.977 -9.068 1.00 0.00 H new ATOM 0 HH11 ARG A 697 129.202 6.469 -8.536 1.00 0.00 H new ATOM 0 HH12 ARG A 697 128.564 6.801 -10.150 1.00 0.00 H new ATOM 0 HH21 ARG A 697 128.536 3.417 -11.136 1.00 0.00 H new ATOM 0 HH22 ARG A 697 128.189 5.082 -11.613 1.00 0.00 H new