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 X(o=0,f=0) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= -0.201 K(o=-0.2,f=-0.79) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : A 677 THR OG1 : rot 80:sc= 0.477 USER MOD Single : A 679 SER OG : rot -67:sc= 0.763 USER MOD Single : A 681 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.6!) USER MOD Single : A 686 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 687 TYR OH : rot 180:sc= -0.991 USER MOD Single : A 688 THR OG1 : rot 0:sc= 0.145 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 GLN : amide:sc= -0.0539 K(o=-0.054,f=-1.4!) USER MOD Single : A 695 ASN :FLIP amide:sc= 0.758 F(o=-0.9,f=0.76) USER MOD Single : A 696 GLN : amide:sc= -0.0141 X(o=-0.014,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 126.283 -11.470 3.986 1.00 0.00 N ATOM 191 CA ILE A 651 125.020 -10.791 4.247 1.00 0.00 C ATOM 192 C ILE A 651 123.835 -11.640 3.796 1.00 0.00 C ATOM 193 O ILE A 651 123.874 -12.266 2.737 1.00 0.00 O ATOM 194 CB ILE A 651 124.958 -9.425 3.538 1.00 0.00 C ATOM 195 CG1 ILE A 651 126.224 -8.618 3.829 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.720 -8.656 3.973 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.453 -7.482 2.857 1.00 0.00 C ATOM 0 HA ILE A 651 124.963 -10.635 5.324 1.00 0.00 H new ATOM 0 HB ILE A 651 124.896 -9.593 2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 651 126.163 -8.214 4.840 1.00 0.00 H new ATOM 0 HG13 ILE A 651 127.085 -9.286 3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.692 -7.693 3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.828 -9.228 3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.752 -8.495 5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 651 127.368 -6.953 3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.546 -7.881 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.610 -6.792 2.899 1.00 0.00 H new ATOM 209 N SER A 652 122.782 -11.655 4.607 1.00 0.00 N ATOM 210 CA SER A 652 121.585 -12.425 4.293 1.00 0.00 C ATOM 211 C SER A 652 120.887 -11.865 3.058 1.00 0.00 C ATOM 212 O SER A 652 121.030 -10.687 2.732 1.00 0.00 O ATOM 213 CB SER A 652 120.623 -12.419 5.483 1.00 0.00 C ATOM 214 OG SER A 652 120.961 -13.428 6.418 1.00 0.00 O ATOM 0 H SER A 652 122.734 -11.142 5.487 1.00 0.00 H new ATOM 0 HA SER A 652 121.887 -13.451 4.084 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.649 -11.444 5.970 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.603 -12.573 5.131 1.00 0.00 H new ATOM 0 HG SER A 652 120.332 -13.402 7.169 1.00 0.00 H new ATOM 220 N VAL A 653 120.131 -12.719 2.374 1.00 0.00 N ATOM 221 CA VAL A 653 119.410 -12.308 1.174 1.00 0.00 C ATOM 222 C VAL A 653 118.430 -11.180 1.479 1.00 0.00 C ATOM 223 O VAL A 653 118.128 -10.358 0.615 1.00 0.00 O ATOM 224 CB VAL A 653 118.639 -13.487 0.552 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.058 -13.093 -0.797 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.541 -14.704 0.417 1.00 0.00 C ATOM 0 H VAL A 653 120.002 -13.698 2.630 1.00 0.00 H new ATOM 0 HA VAL A 653 120.156 -11.954 0.463 1.00 0.00 H new ATOM 0 HB VAL A 653 117.814 -13.747 1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.517 -13.939 -1.221 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.375 -12.253 -0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.865 -12.804 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.978 -15.527 -0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.389 -14.459 -0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.903 -14.999 1.402 1.00 0.00 H new ATOM 236 N GLU A 654 117.938 -11.146 2.714 1.00 0.00 N ATOM 237 CA GLU A 654 116.992 -10.118 3.133 1.00 0.00 C ATOM 238 C GLU A 654 117.577 -8.722 2.936 1.00 0.00 C ATOM 239 O GLU A 654 116.923 -7.837 2.388 1.00 0.00 O ATOM 240 CB GLU A 654 116.606 -10.319 4.599 1.00 0.00 C ATOM 241 CG GLU A 654 115.539 -11.382 4.809 1.00 0.00 C ATOM 242 CD GLU A 654 114.175 -10.944 4.315 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.961 -9.722 4.170 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 113.321 -11.822 4.074 1.00 0.00 O ATOM 0 H GLU A 654 118.179 -11.819 3.442 1.00 0.00 H new ATOM 0 HA GLU A 654 116.100 -10.208 2.513 1.00 0.00 H new ATOM 0 HB2 GLU A 654 117.496 -10.593 5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 654 116.248 -9.373 5.005 1.00 0.00 H new ATOM 0 HG2 GLU A 654 115.833 -12.294 4.290 1.00 0.00 H new ATOM 0 HG3 GLU A 654 115.477 -11.624 5.870 1.00 0.00 H new ATOM 251 N ALA A 655 118.811 -8.535 3.390 1.00 0.00 N ATOM 252 CA ALA A 655 119.484 -7.248 3.265 1.00 0.00 C ATOM 253 C ALA A 655 119.846 -6.956 1.813 1.00 0.00 C ATOM 254 O ALA A 655 119.722 -5.823 1.348 1.00 0.00 O ATOM 255 CB ALA A 655 120.728 -7.217 4.138 1.00 0.00 C ATOM 0 H ALA A 655 119.366 -9.258 3.848 1.00 0.00 H new ATOM 0 HA ALA A 655 118.797 -6.472 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 655 121.221 -6.250 4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 655 120.446 -7.371 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 655 121.411 -8.007 3.826 1.00 0.00 H new ATOM 261 N LEU A 656 120.295 -7.984 1.100 1.00 0.00 N ATOM 262 CA LEU A 656 120.676 -7.837 -0.300 1.00 0.00 C ATOM 263 C LEU A 656 119.486 -7.391 -1.144 1.00 0.00 C ATOM 264 O LEU A 656 119.627 -6.574 -2.053 1.00 0.00 O ATOM 265 CB LEU A 656 121.235 -9.154 -0.839 1.00 0.00 C ATOM 266 CG LEU A 656 121.866 -9.067 -2.231 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.243 -8.428 -2.151 1.00 0.00 C ATOM 268 CD2 LEU A 656 121.953 -10.448 -2.862 1.00 0.00 C ATOM 0 H LEU A 656 120.404 -8.929 1.469 1.00 0.00 H new ATOM 0 HA LEU A 656 121.449 -7.071 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.983 -9.527 -0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.430 -9.889 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 656 121.233 -8.441 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.678 -8.374 -3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 656 123.154 -7.423 -1.739 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.886 -9.029 -1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.404 -10.368 -3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.565 -11.096 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 656 120.952 -10.870 -2.952 1.00 0.00 H new ATOM 280 N GLY A 657 118.312 -7.935 -0.837 1.00 0.00 N ATOM 281 CA GLY A 657 117.116 -7.581 -1.579 1.00 0.00 C ATOM 282 C GLY A 657 116.795 -6.103 -1.490 1.00 0.00 C ATOM 283 O GLY A 657 116.729 -5.412 -2.507 1.00 0.00 O ATOM 0 H GLY A 657 118.168 -8.613 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.245 -7.859 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.272 -8.156 -1.198 1.00 0.00 H new ATOM 287 N ILE A 658 116.594 -5.614 -0.270 1.00 0.00 N ATOM 288 CA ILE A 658 116.280 -4.207 -0.052 1.00 0.00 C ATOM 289 C ILE A 658 117.402 -3.309 -0.564 1.00 0.00 C ATOM 290 O ILE A 658 117.158 -2.186 -1.006 1.00 0.00 O ATOM 291 CB ILE A 658 116.039 -3.909 1.442 1.00 0.00 C ATOM 292 CG1 ILE A 658 115.035 -4.903 2.031 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.547 -2.480 1.625 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.450 -5.454 3.378 1.00 0.00 C ATOM 0 H ILE A 658 116.643 -6.172 0.582 1.00 0.00 H new ATOM 0 HA ILE A 658 115.366 -3.996 -0.608 1.00 0.00 H new ATOM 0 HB ILE A 658 116.984 -4.019 1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 658 114.066 -4.413 2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 658 114.903 -5.730 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.381 -2.285 2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 658 116.294 -1.786 1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.612 -2.345 1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.692 -6.151 3.735 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.404 -5.973 3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.554 -4.635 4.090 1.00 0.00 H new ATOM 306 N LEU A 659 118.630 -3.812 -0.503 1.00 0.00 N ATOM 307 CA LEU A 659 119.790 -3.057 -0.961 1.00 0.00 C ATOM 308 C LEU A 659 119.684 -2.755 -2.453 1.00 0.00 C ATOM 309 O LEU A 659 119.920 -1.626 -2.886 1.00 0.00 O ATOM 310 CB LEU A 659 121.077 -3.836 -0.672 1.00 0.00 C ATOM 311 CG LEU A 659 121.993 -3.206 0.379 1.00 0.00 C ATOM 312 CD1 LEU A 659 121.221 -2.924 1.660 1.00 0.00 C ATOM 313 CD2 LEU A 659 123.181 -4.113 0.659 1.00 0.00 C ATOM 0 H LEU A 659 118.848 -4.740 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 659 119.819 -2.112 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.810 -4.840 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.636 -3.943 -1.602 1.00 0.00 H new ATOM 0 HG LEU A 659 122.367 -2.259 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 659 121.889 -2.476 2.396 1.00 0.00 H new ATOM 0 HD12 LEU A 659 120.402 -2.237 1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 659 120.819 -3.857 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 659 123.823 -3.651 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.825 -5.075 1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 659 123.747 -4.265 -0.260 1.00 0.00 H new ATOM 325 N GLN A 660 119.330 -3.769 -3.234 1.00 0.00 N ATOM 326 CA GLN A 660 119.195 -3.613 -4.678 1.00 0.00 C ATOM 327 C GLN A 660 118.065 -2.647 -5.020 1.00 0.00 C ATOM 328 O GLN A 660 118.147 -1.901 -5.995 1.00 0.00 O ATOM 329 CB GLN A 660 118.938 -4.970 -5.337 1.00 0.00 C ATOM 330 CG GLN A 660 120.101 -5.940 -5.208 1.00 0.00 C ATOM 331 CD GLN A 660 119.852 -7.250 -5.928 1.00 0.00 C ATOM 332 OE1 GLN A 660 120.542 -7.584 -6.890 1.00 0.00 O ATOM 333 NE2 GLN A 660 118.859 -8.000 -5.464 1.00 0.00 N ATOM 0 H GLN A 660 119.131 -4.709 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 660 120.128 -3.201 -5.061 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.051 -5.419 -4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.720 -4.816 -6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 660 121.002 -5.476 -5.608 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.287 -6.140 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 660 118.312 -7.684 -4.663 1.00 0.00 H new ATOM 0 HE22 GLN A 660 118.643 -8.892 -5.909 1.00 0.00 H new ATOM 342 N SER A 661 117.010 -2.669 -4.211 1.00 0.00 N ATOM 343 CA SER A 661 115.863 -1.796 -4.428 1.00 0.00 C ATOM 344 C SER A 661 116.261 -0.329 -4.301 1.00 0.00 C ATOM 345 O SER A 661 115.817 0.515 -5.080 1.00 0.00 O ATOM 346 CB SER A 661 114.751 -2.123 -3.430 1.00 0.00 C ATOM 347 OG SER A 661 114.165 -3.383 -3.711 1.00 0.00 O ATOM 0 H SER A 661 116.926 -3.282 -3.400 1.00 0.00 H new ATOM 0 HA SER A 661 115.496 -1.967 -5.440 1.00 0.00 H new ATOM 0 HB2 SER A 661 115.156 -2.125 -2.418 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.986 -1.347 -3.466 1.00 0.00 H new ATOM 0 HG SER A 661 113.459 -3.568 -3.057 1.00 0.00 H new ATOM 353 N PHE A 662 117.100 -0.032 -3.314 1.00 0.00 N ATOM 354 CA PHE A 662 117.557 1.334 -3.086 1.00 0.00 C ATOM 355 C PHE A 662 118.410 1.824 -4.252 1.00 0.00 C ATOM 356 O PHE A 662 118.344 2.991 -4.633 1.00 0.00 O ATOM 357 CB PHE A 662 118.355 1.415 -1.783 1.00 0.00 C ATOM 358 CG PHE A 662 118.789 2.810 -1.432 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.896 3.380 -2.040 1.00 0.00 C ATOM 360 CD2 PHE A 662 118.089 3.550 -0.492 1.00 0.00 C ATOM 361 CE1 PHE A 662 120.297 4.662 -1.719 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.486 4.834 -0.166 1.00 0.00 C ATOM 363 CZ PHE A 662 119.591 5.390 -0.780 1.00 0.00 C ATOM 0 H PHE A 662 117.477 -0.718 -2.660 1.00 0.00 H new ATOM 0 HA PHE A 662 116.680 1.977 -3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.749 1.016 -0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.236 0.779 -1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.452 2.815 -2.774 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.224 3.119 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 662 121.161 5.095 -2.201 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.933 5.401 0.568 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.903 6.392 -0.527 1.00 0.00 H new ATOM 373 N ILE A 663 119.210 0.923 -4.813 1.00 0.00 N ATOM 374 CA ILE A 663 120.076 1.264 -5.935 1.00 0.00 C ATOM 375 C ILE A 663 119.276 1.390 -7.226 1.00 0.00 C ATOM 376 O ILE A 663 119.623 2.174 -8.108 1.00 0.00 O ATOM 377 CB ILE A 663 121.183 0.209 -6.131 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.895 -0.067 -4.806 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.177 0.672 -7.186 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.701 -1.349 -4.808 1.00 0.00 C ATOM 0 H ILE A 663 119.276 -0.048 -4.509 1.00 0.00 H new ATOM 0 HA ILE A 663 120.536 2.224 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 663 120.723 -0.718 -6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.557 0.768 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.154 -0.114 -4.008 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.952 -0.084 -7.312 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.659 0.822 -8.133 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.633 1.610 -6.869 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.178 -1.480 -3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.041 -2.194 -5.005 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.465 -1.297 -5.584 1.00 0.00 H new ATOM 392 N GLN A 664 118.203 0.612 -7.330 1.00 0.00 N ATOM 393 CA GLN A 664 117.353 0.638 -8.515 1.00 0.00 C ATOM 394 C GLN A 664 116.346 1.782 -8.439 1.00 0.00 C ATOM 395 O GLN A 664 115.928 2.322 -9.463 1.00 0.00 O ATOM 396 CB GLN A 664 116.617 -0.695 -8.668 1.00 0.00 C ATOM 397 CG GLN A 664 117.487 -1.811 -9.224 1.00 0.00 C ATOM 398 CD GLN A 664 117.185 -2.116 -10.679 1.00 0.00 C ATOM 399 OE1 GLN A 664 116.030 -2.091 -11.105 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.227 -2.404 -11.451 1.00 0.00 N ATOM 0 H GLN A 664 117.902 -0.043 -6.609 1.00 0.00 H new ATOM 0 HA GLN A 664 117.990 0.797 -9.385 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.228 -0.999 -7.696 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.759 -0.553 -9.325 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.536 -1.532 -9.125 1.00 0.00 H new ATOM 0 HG3 GLN A 664 117.339 -2.712 -8.629 1.00 0.00 H new ATOM 0 HE21 GLN A 664 119.167 -2.413 -11.056 1.00 0.00 H new ATOM 0 HE22 GLN A 664 118.087 -2.616 -12.439 1.00 0.00 H new ATOM 409 N ASP A 665 115.961 2.145 -7.221 1.00 0.00 N ATOM 410 CA ASP A 665 115.002 3.224 -7.013 1.00 0.00 C ATOM 411 C ASP A 665 115.709 4.572 -6.912 1.00 0.00 C ATOM 412 O ASP A 665 115.201 5.588 -7.387 1.00 0.00 O ATOM 413 CB ASP A 665 114.182 2.969 -5.746 1.00 0.00 C ATOM 414 CG ASP A 665 113.024 2.024 -5.988 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.013 2.462 -6.578 1.00 0.00 O ATOM 416 OD2 ASP A 665 113.126 0.844 -5.589 1.00 0.00 O1- ATOM 0 H ASP A 665 116.298 1.708 -6.363 1.00 0.00 H new ATOM 0 HA ASP A 665 114.332 3.250 -7.873 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.830 2.554 -4.974 1.00 0.00 H new ATOM 0 HB3 ASP A 665 113.801 3.917 -5.366 1.00 0.00 H new ATOM 421 N VAL A 666 116.884 4.574 -6.290 1.00 0.00 N ATOM 422 CA VAL A 666 117.659 5.798 -6.128 1.00 0.00 C ATOM 423 C VAL A 666 118.954 5.743 -6.931 1.00 0.00 C ATOM 424 O VAL A 666 119.123 6.475 -7.907 1.00 0.00 O ATOM 425 CB VAL A 666 117.997 6.059 -4.647 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.631 7.431 -4.476 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.749 5.927 -3.785 1.00 0.00 C ATOM 0 H VAL A 666 117.319 3.743 -5.891 1.00 0.00 H new ATOM 0 HA VAL A 666 117.039 6.613 -6.501 1.00 0.00 H new ATOM 0 HB VAL A 666 118.718 5.310 -4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.862 7.596 -3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.549 7.483 -5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.937 8.198 -4.820 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.006 6.114 -2.742 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.003 6.652 -4.111 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.344 4.920 -3.884 1.00 0.00 H new ATOM 437 N GLY A 667 119.868 4.873 -6.515 1.00 0.00 N ATOM 438 CA GLY A 667 121.136 4.741 -7.210 1.00 0.00 C ATOM 439 C GLY A 667 122.274 4.376 -6.275 1.00 0.00 C ATOM 440 O GLY A 667 122.052 3.812 -5.204 1.00 0.00 O ATOM 0 H GLY A 667 119.754 4.257 -5.710 1.00 0.00 H new ATOM 0 HA2 GLY A 667 121.046 3.978 -7.983 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.370 5.679 -7.714 1.00 0.00 H new ATOM 444 N LEU A 668 123.497 4.700 -6.682 1.00 0.00 N ATOM 445 CA LEU A 668 124.675 4.403 -5.876 1.00 0.00 C ATOM 446 C LEU A 668 125.193 5.661 -5.186 1.00 0.00 C ATOM 447 O LEU A 668 126.400 5.848 -5.039 1.00 0.00 O ATOM 448 CB LEU A 668 125.778 3.795 -6.747 1.00 0.00 C ATOM 449 CG LEU A 668 125.293 2.812 -7.815 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.030 3.537 -9.126 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.309 1.697 -8.014 1.00 0.00 C ATOM 0 H LEU A 668 123.698 5.168 -7.566 1.00 0.00 H new ATOM 0 HA LEU A 668 124.387 3.682 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 668 126.319 4.604 -7.238 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.490 3.283 -6.100 1.00 0.00 H new ATOM 0 HG LEU A 668 124.358 2.367 -7.475 1.00 0.00 H new ATOM 0 HD11 LEU A 668 124.686 2.823 -9.874 1.00 0.00 H new ATOM 0 HD12 LEU A 668 124.266 4.299 -8.973 1.00 0.00 H new ATOM 0 HD13 LEU A 668 125.950 4.009 -9.471 1.00 0.00 H new ATOM 0 HD21 LEU A 668 125.948 1.007 -8.777 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.260 2.124 -8.332 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.448 1.160 -7.076 1.00 0.00 H new ATOM 463 N TYR A 669 124.271 6.521 -4.765 1.00 0.00 N ATOM 464 CA TYR A 669 124.633 7.761 -4.090 1.00 0.00 C ATOM 465 C TYR A 669 123.706 8.029 -2.906 1.00 0.00 C ATOM 466 O TYR A 669 122.915 8.973 -2.926 1.00 0.00 O ATOM 467 CB TYR A 669 124.581 8.935 -5.071 1.00 0.00 C ATOM 468 CG TYR A 669 125.562 8.816 -6.216 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.864 8.381 -5.998 1.00 0.00 C ATOM 470 CD2 TYR A 669 125.187 9.143 -7.512 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.764 8.274 -7.041 1.00 0.00 C ATOM 472 CE2 TYR A 669 126.081 9.037 -8.562 1.00 0.00 C ATOM 473 CZ TYR A 669 127.367 8.603 -8.321 1.00 0.00 C ATOM 474 OH TYR A 669 128.260 8.499 -9.361 1.00 0.00 O ATOM 0 H TYR A 669 123.267 6.381 -4.880 1.00 0.00 H new ATOM 0 HA TYR A 669 125.651 7.656 -3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.572 9.014 -5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 669 124.780 9.859 -4.528 1.00 0.00 H new ATOM 0 HD1 TYR A 669 127.177 8.122 -4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 669 124.181 9.486 -7.703 1.00 0.00 H new ATOM 0 HE1 TYR A 669 128.772 7.935 -6.855 1.00 0.00 H new ATOM 0 HE2 TYR A 669 125.773 9.293 -9.565 1.00 0.00 H new ATOM 0 HH TYR A 669 127.822 8.767 -10.196 1.00 0.00 H new ATOM 484 N PRO A 670 123.789 7.197 -1.853 1.00 0.00 N ATOM 485 CA PRO A 670 122.953 7.349 -0.659 1.00 0.00 C ATOM 486 C PRO A 670 123.361 8.552 0.186 1.00 0.00 C ATOM 487 O PRO A 670 124.246 9.318 -0.194 1.00 0.00 O ATOM 488 CB PRO A 670 123.193 6.049 0.110 1.00 0.00 C ATOM 489 CG PRO A 670 124.552 5.607 -0.314 1.00 0.00 C ATOM 490 CD PRO A 670 124.705 6.045 -1.745 1.00 0.00 C ATOM 0 HA PRO A 670 121.907 7.523 -0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.147 6.211 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.439 5.300 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.321 6.055 0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.656 4.526 -0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.733 6.327 -1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.433 5.250 -2.439 1.00 0.00 H new ATOM 498 N ASP A 671 122.712 8.708 1.336 1.00 0.00 N ATOM 499 CA ASP A 671 123.009 9.816 2.236 1.00 0.00 C ATOM 500 C ASP A 671 122.978 9.359 3.691 1.00 0.00 C ATOM 501 O ASP A 671 122.637 8.213 3.984 1.00 0.00 O ATOM 502 CB ASP A 671 122.008 10.953 2.025 1.00 0.00 C ATOM 503 CG ASP A 671 122.609 12.314 2.316 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.595 12.685 1.644 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 122.097 13.010 3.217 1.00 0.00 O ATOM 0 H ASP A 671 121.978 8.081 1.666 1.00 0.00 H new ATOM 0 HA ASP A 671 124.012 10.177 2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.648 10.930 0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.143 10.796 2.669 1.00 0.00 H new ATOM 510 N GLU A 672 123.334 10.263 4.599 1.00 0.00 N ATOM 511 CA GLU A 672 123.347 9.952 6.024 1.00 0.00 C ATOM 512 C GLU A 672 121.972 9.485 6.494 1.00 0.00 C ATOM 513 O GLU A 672 121.862 8.584 7.325 1.00 0.00 O ATOM 514 CB GLU A 672 123.785 11.176 6.831 1.00 0.00 C ATOM 515 CG GLU A 672 125.231 11.579 6.586 1.00 0.00 C ATOM 516 CD GLU A 672 126.198 10.870 7.514 1.00 0.00 C ATOM 517 OE1 GLU A 672 125.757 10.397 8.583 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 127.395 10.787 7.171 1.00 0.00 O ATOM 0 H GLU A 672 123.617 11.216 4.373 1.00 0.00 H new ATOM 0 HA GLU A 672 124.060 9.143 6.186 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.135 12.016 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.649 10.969 7.892 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.496 11.357 5.552 1.00 0.00 H new ATOM 0 HG3 GLU A 672 125.331 12.656 6.717 1.00 0.00 H new ATOM 525 N GLU A 673 120.927 10.103 5.955 1.00 0.00 N ATOM 526 CA GLU A 673 119.560 9.751 6.320 1.00 0.00 C ATOM 527 C GLU A 673 119.170 8.396 5.734 1.00 0.00 C ATOM 528 O GLU A 673 118.353 7.675 6.304 1.00 0.00 O ATOM 529 CB GLU A 673 118.586 10.828 5.836 1.00 0.00 C ATOM 530 CG GLU A 673 117.407 11.047 6.770 1.00 0.00 C ATOM 531 CD GLU A 673 116.094 11.197 6.026 1.00 0.00 C ATOM 532 OE1 GLU A 673 115.476 10.165 5.696 1.00 0.00 O ATOM 533 OE2 GLU A 673 115.684 12.351 5.774 1.00 0.00 O1- ATOM 0 H GLU A 673 121.000 10.850 5.264 1.00 0.00 H new ATOM 0 HA GLU A 673 119.508 9.685 7.407 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.126 11.768 5.719 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.211 10.551 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.335 10.207 7.461 1.00 0.00 H new ATOM 0 HG3 GLU A 673 117.584 11.939 7.370 1.00 0.00 H new ATOM 540 N ALA A 674 119.763 8.059 4.592 1.00 0.00 N ATOM 541 CA ALA A 674 119.478 6.792 3.929 1.00 0.00 C ATOM 542 C ALA A 674 120.150 5.630 4.652 1.00 0.00 C ATOM 543 O ALA A 674 119.507 4.626 4.966 1.00 0.00 O ATOM 544 CB ALA A 674 119.930 6.845 2.477 1.00 0.00 C ATOM 0 H ALA A 674 120.443 8.645 4.108 1.00 0.00 H new ATOM 0 HA ALA A 674 118.401 6.629 3.958 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.712 5.893 1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.400 7.645 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.003 7.035 2.437 1.00 0.00 H new ATOM 550 N ILE A 675 121.446 5.769 4.913 1.00 0.00 N ATOM 551 CA ILE A 675 122.203 4.728 5.598 1.00 0.00 C ATOM 552 C ILE A 675 121.681 4.514 7.015 1.00 0.00 C ATOM 553 O ILE A 675 121.688 3.393 7.527 1.00 0.00 O ATOM 554 CB ILE A 675 123.706 5.071 5.661 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.234 5.404 4.263 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.492 3.917 6.268 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.704 5.766 4.244 1.00 0.00 C ATOM 0 H ILE A 675 121.993 6.592 4.661 1.00 0.00 H new ATOM 0 HA ILE A 675 122.073 3.812 5.022 1.00 0.00 H new ATOM 0 HB ILE A 675 123.836 5.946 6.298 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.070 4.548 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.658 6.234 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.550 4.177 6.304 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.131 3.722 7.278 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.358 3.024 5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.010 5.990 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.872 6.640 4.873 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.290 4.929 4.623 1.00 0.00 H new ATOM 569 N GLN A 676 121.228 5.593 7.644 1.00 0.00 N ATOM 570 CA GLN A 676 120.702 5.518 9.003 1.00 0.00 C ATOM 571 C GLN A 676 119.457 4.639 9.057 1.00 0.00 C ATOM 572 O GLN A 676 119.327 3.782 9.930 1.00 0.00 O ATOM 573 CB GLN A 676 120.374 6.919 9.524 1.00 0.00 C ATOM 574 CG GLN A 676 120.256 6.991 11.039 1.00 0.00 C ATOM 575 CD GLN A 676 121.203 8.004 11.653 1.00 0.00 C ATOM 576 OE1 GLN A 676 120.793 8.859 12.437 1.00 0.00 O ATOM 577 NE2 GLN A 676 122.479 7.912 11.297 1.00 0.00 N ATOM 0 H GLN A 676 121.214 6.528 7.236 1.00 0.00 H new ATOM 0 HA GLN A 676 121.468 5.072 9.638 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.149 7.611 9.195 1.00 0.00 H new ATOM 0 HB3 GLN A 676 119.437 7.254 9.078 1.00 0.00 H new ATOM 0 HG2 GLN A 676 119.231 7.248 11.308 1.00 0.00 H new ATOM 0 HG3 GLN A 676 120.459 6.007 11.462 1.00 0.00 H new ATOM 0 HE21 GLN A 676 122.775 7.187 10.644 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.163 8.566 11.677 1.00 0.00 H new ATOM 586 N THR A 677 118.544 4.858 8.116 1.00 0.00 N ATOM 587 CA THR A 677 117.309 4.086 8.055 1.00 0.00 C ATOM 588 C THR A 677 117.562 2.689 7.498 1.00 0.00 C ATOM 589 O THR A 677 116.878 1.731 7.861 1.00 0.00 O ATOM 590 CB THR A 677 116.250 4.787 7.185 1.00 0.00 C ATOM 591 OG1 THR A 677 116.109 6.154 7.591 1.00 0.00 O ATOM 592 CG2 THR A 677 114.906 4.080 7.295 1.00 0.00 C ATOM 0 H THR A 677 118.637 5.564 7.386 1.00 0.00 H new ATOM 0 HA THR A 677 116.935 4.007 9.076 1.00 0.00 H new ATOM 0 HB THR A 677 116.581 4.748 6.147 1.00 0.00 H new ATOM 0 HG1 THR A 677 116.836 6.686 7.205 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.173 4.593 6.672 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.009 3.048 6.959 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.572 4.092 8.333 1.00 0.00 H new ATOM 600 N LEU A 678 118.550 2.579 6.616 1.00 0.00 N ATOM 601 CA LEU A 678 118.894 1.299 6.008 1.00 0.00 C ATOM 602 C LEU A 678 119.531 0.365 7.032 1.00 0.00 C ATOM 603 O LEU A 678 119.252 -0.834 7.052 1.00 0.00 O ATOM 604 CB LEU A 678 119.847 1.512 4.829 1.00 0.00 C ATOM 605 CG LEU A 678 119.171 1.572 3.456 1.00 0.00 C ATOM 606 CD1 LEU A 678 119.800 2.661 2.597 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.261 0.222 2.759 1.00 0.00 C ATOM 0 H LEU A 678 119.127 3.361 6.306 1.00 0.00 H new ATOM 0 HA LEU A 678 117.976 0.837 5.645 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.397 2.440 4.988 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.579 0.705 4.822 1.00 0.00 H new ATOM 0 HG LEU A 678 118.118 1.815 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 678 119.307 2.688 1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 678 119.684 3.626 3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.860 2.449 2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 678 118.776 0.282 1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.308 -0.050 2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 678 118.764 -0.535 3.366 1.00 0.00 H new ATOM 619 N SER A 679 120.388 0.922 7.881 1.00 0.00 N ATOM 620 CA SER A 679 121.065 0.138 8.909 1.00 0.00 C ATOM 621 C SER A 679 120.061 -0.433 9.906 1.00 0.00 C ATOM 622 O SER A 679 120.164 -1.590 10.311 1.00 0.00 O ATOM 623 CB SER A 679 122.099 1.000 9.638 1.00 0.00 C ATOM 624 OG SER A 679 123.403 0.462 9.495 1.00 0.00 O ATOM 0 H SER A 679 120.631 1.913 7.878 1.00 0.00 H new ATOM 0 HA SER A 679 121.576 -0.693 8.422 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.075 2.015 9.242 1.00 0.00 H new ATOM 0 HB3 SER A 679 121.843 1.065 10.695 1.00 0.00 H new ATOM 0 HG SER A 679 123.457 -0.394 9.968 1.00 0.00 H new ATOM 630 N ALA A 680 119.091 0.387 10.297 1.00 0.00 N ATOM 631 CA ALA A 680 118.070 -0.038 11.246 1.00 0.00 C ATOM 632 C ALA A 680 117.143 -1.078 10.626 1.00 0.00 C ATOM 633 O ALA A 680 116.904 -2.136 11.209 1.00 0.00 O ATOM 634 CB ALA A 680 117.270 1.163 11.732 1.00 0.00 C ATOM 0 H ALA A 680 118.991 1.348 9.971 1.00 0.00 H new ATOM 0 HA ALA A 680 118.569 -0.498 12.099 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.511 0.832 12.440 1.00 0.00 H new ATOM 0 HB2 ALA A 680 117.938 1.871 12.221 1.00 0.00 H new ATOM 0 HB3 ALA A 680 116.788 1.647 10.883 1.00 0.00 H new ATOM 640 N GLN A 681 116.623 -0.770 9.443 1.00 0.00 N ATOM 641 CA GLN A 681 115.722 -1.677 8.743 1.00 0.00 C ATOM 642 C GLN A 681 116.425 -2.987 8.402 1.00 0.00 C ATOM 643 O GLN A 681 115.801 -4.048 8.370 1.00 0.00 O ATOM 644 CB GLN A 681 115.194 -1.021 7.468 1.00 0.00 C ATOM 645 CG GLN A 681 113.927 -1.667 6.931 1.00 0.00 C ATOM 646 CD GLN A 681 112.886 -0.648 6.512 1.00 0.00 C ATOM 647 OE1 GLN A 681 112.808 0.445 7.073 1.00 0.00 O ATOM 648 NE2 GLN A 681 112.076 -1.002 5.519 1.00 0.00 N ATOM 0 H GLN A 681 116.811 0.102 8.948 1.00 0.00 H new ATOM 0 HA GLN A 681 114.883 -1.897 9.404 1.00 0.00 H new ATOM 0 HB2 GLN A 681 114.999 0.033 7.666 1.00 0.00 H new ATOM 0 HB3 GLN A 681 115.967 -1.064 6.701 1.00 0.00 H new ATOM 0 HG2 GLN A 681 114.178 -2.296 6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.504 -2.320 7.695 1.00 0.00 H new ATOM 0 HE21 GLN A 681 112.175 -1.918 5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 681 111.355 -0.357 5.194 1.00 0.00 H new ATOM 657 N LEU A 682 117.725 -2.905 8.147 1.00 0.00 N ATOM 658 CA LEU A 682 118.514 -4.084 7.807 1.00 0.00 C ATOM 659 C LEU A 682 119.094 -4.741 9.059 1.00 0.00 C ATOM 660 O LEU A 682 119.478 -5.910 9.034 1.00 0.00 O ATOM 661 CB LEU A 682 119.644 -3.706 6.846 1.00 0.00 C ATOM 662 CG LEU A 682 119.190 -3.277 5.449 1.00 0.00 C ATOM 663 CD1 LEU A 682 120.391 -2.995 4.561 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.304 -4.346 4.827 1.00 0.00 C ATOM 0 H LEU A 682 118.256 -2.034 8.169 1.00 0.00 H new ATOM 0 HA LEU A 682 117.853 -4.801 7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.221 -2.894 7.289 1.00 0.00 H new ATOM 0 HB3 LEU A 682 120.317 -4.558 6.747 1.00 0.00 H new ATOM 0 HG LEU A 682 118.609 -2.359 5.541 1.00 0.00 H new ATOM 0 HD11 LEU A 682 120.049 -2.691 3.572 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.988 -2.195 5.000 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.999 -3.896 4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.990 -4.025 3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.861 -5.279 4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.425 -4.500 5.453 1.00 0.00 H new ATOM 676 N ASP A 683 119.154 -3.984 10.153 1.00 0.00 N ATOM 677 CA ASP A 683 119.688 -4.499 11.410 1.00 0.00 C ATOM 678 C ASP A 683 121.161 -4.864 11.264 1.00 0.00 C ATOM 679 O ASP A 683 121.653 -5.781 11.925 1.00 0.00 O ATOM 680 CB ASP A 683 118.887 -5.718 11.870 1.00 0.00 C ATOM 681 CG ASP A 683 117.780 -5.350 12.838 1.00 0.00 C ATOM 682 OD1 ASP A 683 116.969 -4.461 12.503 1.00 0.00 O ATOM 683 OD2 ASP A 683 117.724 -5.952 13.931 1.00 0.00 O1- ATOM 0 H ASP A 683 118.840 -3.014 10.193 1.00 0.00 H new ATOM 0 HA ASP A 683 119.600 -3.715 12.162 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.456 -6.215 11.001 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.559 -6.433 12.345 1.00 0.00 H new ATOM 688 N LEU A 684 121.862 -4.144 10.396 1.00 0.00 N ATOM 689 CA LEU A 684 123.278 -4.391 10.162 1.00 0.00 C ATOM 690 C LEU A 684 124.083 -3.103 10.303 1.00 0.00 C ATOM 691 O LEU A 684 123.590 -2.017 9.995 1.00 0.00 O ATOM 692 CB LEU A 684 123.488 -4.989 8.769 1.00 0.00 C ATOM 693 CG LEU A 684 123.396 -6.514 8.698 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.210 -6.970 7.259 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.637 -7.151 9.304 1.00 0.00 C ATOM 0 H LEU A 684 121.471 -3.382 9.842 1.00 0.00 H new ATOM 0 HA LEU A 684 123.628 -5.101 10.911 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.747 -4.564 8.092 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.468 -4.682 8.402 1.00 0.00 H new ATOM 0 HG LEU A 684 122.528 -6.834 9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.147 -8.058 7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.292 -6.541 6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 684 124.058 -6.638 6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.555 -8.236 9.245 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.519 -6.824 8.754 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.728 -6.850 10.348 1.00 0.00 H new ATOM 707 N PRO A 685 125.341 -3.203 10.771 1.00 0.00 N ATOM 708 CA PRO A 685 126.216 -2.042 10.951 1.00 0.00 C ATOM 709 C PRO A 685 126.230 -1.132 9.725 1.00 0.00 C ATOM 710 O PRO A 685 125.763 -1.515 8.653 1.00 0.00 O ATOM 711 CB PRO A 685 127.607 -2.655 11.186 1.00 0.00 C ATOM 712 CG PRO A 685 127.458 -4.123 10.930 1.00 0.00 C ATOM 713 CD PRO A 685 126.012 -4.447 11.161 1.00 0.00 C ATOM 0 HA PRO A 685 125.880 -1.409 11.773 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.346 -2.215 10.516 1.00 0.00 H new ATOM 0 HB3 PRO A 685 127.949 -2.469 12.204 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.754 -4.372 9.911 1.00 0.00 H new ATOM 0 HG3 PRO A 685 128.097 -4.701 11.598 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.684 -5.292 10.556 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.815 -4.705 12.202 1.00 0.00 H new ATOM 721 N LYS A 686 126.762 0.074 9.894 1.00 0.00 N ATOM 722 CA LYS A 686 126.828 1.040 8.804 1.00 0.00 C ATOM 723 C LYS A 686 128.025 0.770 7.896 1.00 0.00 C ATOM 724 O LYS A 686 127.939 0.930 6.679 1.00 0.00 O ATOM 725 CB LYS A 686 126.909 2.462 9.363 1.00 0.00 C ATOM 726 CG LYS A 686 125.554 3.134 9.514 1.00 0.00 C ATOM 727 CD LYS A 686 124.859 2.706 10.795 1.00 0.00 C ATOM 728 CE LYS A 686 125.013 3.749 11.889 1.00 0.00 C ATOM 729 NZ LYS A 686 125.139 3.130 13.237 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.154 0.406 10.776 1.00 0.00 H new ATOM 0 HA LYS A 686 125.920 0.937 8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.402 2.434 10.335 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.534 3.067 8.706 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.682 4.217 9.512 1.00 0.00 H new ATOM 0 HG3 LYS A 686 124.926 2.886 8.658 1.00 0.00 H new ATOM 0 HD2 LYS A 686 123.800 2.539 10.597 1.00 0.00 H new ATOM 0 HD3 LYS A 686 125.273 1.757 11.135 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.893 4.359 11.687 1.00 0.00 H new ATOM 0 HE3 LYS A 686 124.152 4.417 11.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 125.242 3.877 13.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 124.288 2.568 13.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 125.975 2.512 13.258 1.00 0.00 H new ATOM 743 N TYR A 687 129.142 0.366 8.493 1.00 0.00 N ATOM 744 CA TYR A 687 130.354 0.082 7.730 1.00 0.00 C ATOM 745 C TYR A 687 130.104 -0.988 6.671 1.00 0.00 C ATOM 746 O TYR A 687 130.841 -1.085 5.690 1.00 0.00 O ATOM 747 CB TYR A 687 131.484 -0.355 8.663 1.00 0.00 C ATOM 748 CG TYR A 687 131.165 -1.586 9.484 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.054 -2.833 8.885 1.00 0.00 C ATOM 750 CD2 TYR A 687 130.979 -1.497 10.857 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.767 -3.960 9.633 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.690 -2.620 11.612 1.00 0.00 C ATOM 753 CZ TYR A 687 130.586 -3.847 10.995 1.00 0.00 C ATOM 754 OH TYR A 687 130.301 -4.967 11.743 1.00 0.00 O ATOM 0 H TYR A 687 129.234 0.228 9.499 1.00 0.00 H new ATOM 0 HA TYR A 687 130.649 1.000 7.222 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.377 -0.549 8.069 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.722 0.467 9.338 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.194 -2.925 7.818 1.00 0.00 H new ATOM 0 HD2 TYR A 687 131.061 -0.536 11.343 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.685 -4.924 9.153 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.547 -2.535 12.679 1.00 0.00 H new ATOM 0 HH TYR A 687 130.204 -4.715 12.685 1.00 0.00 H new ATOM 764 N THR A 688 129.061 -1.789 6.869 1.00 0.00 N ATOM 765 CA THR A 688 128.721 -2.847 5.925 1.00 0.00 C ATOM 766 C THR A 688 128.007 -2.284 4.699 1.00 0.00 C ATOM 767 O THR A 688 128.268 -2.699 3.572 1.00 0.00 O ATOM 768 CB THR A 688 127.827 -3.918 6.575 1.00 0.00 C ATOM 769 OG1 THR A 688 128.420 -4.374 7.797 1.00 0.00 O ATOM 770 CG2 THR A 688 127.621 -5.097 5.635 1.00 0.00 C ATOM 0 H THR A 688 128.438 -1.725 7.674 1.00 0.00 H new ATOM 0 HA THR A 688 129.661 -3.306 5.618 1.00 0.00 H new ATOM 0 HB THR A 688 126.856 -3.469 6.786 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.264 -3.899 7.948 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.986 -5.840 6.117 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.144 -4.752 4.718 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.586 -5.544 5.396 1.00 0.00 H new ATOM 778 N ILE A 689 127.106 -1.334 4.932 1.00 0.00 N ATOM 779 CA ILE A 689 126.357 -0.712 3.845 1.00 0.00 C ATOM 780 C ILE A 689 127.279 0.085 2.930 1.00 0.00 C ATOM 781 O ILE A 689 127.063 0.154 1.720 1.00 0.00 O ATOM 782 CB ILE A 689 125.252 0.218 4.383 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.386 -0.520 5.406 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.398 0.745 3.239 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.292 0.338 6.004 1.00 0.00 C ATOM 0 H ILE A 689 126.877 -0.979 5.861 1.00 0.00 H new ATOM 0 HA ILE A 689 125.895 -1.519 3.276 1.00 0.00 H new ATOM 0 HB ILE A 689 125.723 1.067 4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 689 123.934 -1.389 4.928 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.023 -0.893 6.208 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.622 1.400 3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.025 1.304 2.545 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.934 -0.091 2.716 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.719 -0.251 6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.737 1.194 6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.631 0.690 5.212 1.00 0.00 H new ATOM 797 N ILE A 690 128.309 0.687 3.517 1.00 0.00 N ATOM 798 CA ILE A 690 129.265 1.479 2.754 1.00 0.00 C ATOM 799 C ILE A 690 130.147 0.587 1.887 1.00 0.00 C ATOM 800 O ILE A 690 130.411 0.900 0.727 1.00 0.00 O ATOM 801 CB ILE A 690 130.162 2.323 3.682 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.306 3.117 4.671 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.041 3.257 2.866 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.034 3.472 5.950 1.00 0.00 C ATOM 0 H ILE A 690 128.502 0.641 4.518 1.00 0.00 H new ATOM 0 HA ILE A 690 128.687 2.146 2.115 1.00 0.00 H new ATOM 0 HB ILE A 690 130.808 1.651 4.247 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.965 4.034 4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.417 2.537 4.917 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.668 3.845 3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.673 2.671 2.199 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.413 3.925 2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.367 4.034 6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.351 2.559 6.453 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.908 4.079 5.715 1.00 0.00 H new ATOM 816 N LYS A 691 130.596 -0.527 2.456 1.00 0.00 N ATOM 817 CA LYS A 691 131.445 -1.465 1.732 1.00 0.00 C ATOM 818 C LYS A 691 130.702 -2.067 0.545 1.00 0.00 C ATOM 819 O LYS A 691 131.303 -2.391 -0.478 1.00 0.00 O ATOM 820 CB LYS A 691 131.923 -2.578 2.668 1.00 0.00 C ATOM 821 CG LYS A 691 132.858 -2.093 3.763 1.00 0.00 C ATOM 822 CD LYS A 691 132.806 -3.000 4.982 1.00 0.00 C ATOM 823 CE LYS A 691 133.831 -4.120 4.887 1.00 0.00 C ATOM 824 NZ LYS A 691 134.964 -3.918 5.831 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.386 -0.802 3.416 1.00 0.00 H new ATOM 0 HA LYS A 691 132.310 -0.919 1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.056 -3.053 3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.431 -3.342 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.878 -2.053 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 691 132.586 -1.078 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 691 132.989 -2.413 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 691 131.807 -3.426 5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 691 133.347 -5.073 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 691 134.213 -4.176 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 135.640 -4.702 5.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.442 -3.020 5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 134.603 -3.890 6.806 1.00 0.00 H new ATOM 838 N PHE A 692 129.387 -2.216 0.690 1.00 0.00 N ATOM 839 CA PHE A 692 128.560 -2.778 -0.370 1.00 0.00 C ATOM 840 C PHE A 692 128.318 -1.753 -1.473 1.00 0.00 C ATOM 841 O PHE A 692 128.380 -2.076 -2.659 1.00 0.00 O ATOM 842 CB PHE A 692 127.224 -3.260 0.201 1.00 0.00 C ATOM 843 CG PHE A 692 126.327 -3.894 -0.824 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.514 -5.213 -1.206 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.296 -3.172 -1.403 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.690 -5.799 -2.148 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.468 -3.753 -2.346 1.00 0.00 C ATOM 848 CZ PHE A 692 124.666 -5.068 -2.718 1.00 0.00 C ATOM 0 H PHE A 692 128.873 -1.955 1.532 1.00 0.00 H new ATOM 0 HA PHE A 692 129.090 -3.627 -0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.417 -3.979 0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.705 -2.415 0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.313 -5.789 -0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 692 125.137 -2.143 -1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 692 125.847 -6.827 -2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.668 -3.179 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.021 -5.525 -3.454 1.00 0.00 H new ATOM 858 N PHE A 693 128.043 -0.515 -1.073 1.00 0.00 N ATOM 859 CA PHE A 693 127.792 0.558 -2.028 1.00 0.00 C ATOM 860 C PHE A 693 129.080 0.969 -2.735 1.00 0.00 C ATOM 861 O PHE A 693 129.057 1.384 -3.893 1.00 0.00 O ATOM 862 CB PHE A 693 127.176 1.767 -1.319 1.00 0.00 C ATOM 863 CG PHE A 693 125.675 1.794 -1.373 1.00 0.00 C ATOM 864 CD1 PHE A 693 125.018 2.104 -2.553 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.922 1.511 -0.245 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.638 2.130 -2.608 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.541 1.535 -0.293 1.00 0.00 C ATOM 868 CZ PHE A 693 122.898 1.845 -1.475 1.00 0.00 C ATOM 0 H PHE A 693 127.988 -0.231 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 693 127.090 0.189 -2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.494 1.767 -0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.564 2.680 -1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.592 2.328 -3.440 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.420 1.269 0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 693 123.138 2.372 -3.534 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.965 1.312 0.593 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.819 1.865 -1.515 1.00 0.00 H new ATOM 878 N GLN A 694 130.198 0.852 -2.028 1.00 0.00 N ATOM 879 CA GLN A 694 131.496 1.212 -2.589 1.00 0.00 C ATOM 880 C GLN A 694 132.020 0.107 -3.503 1.00 0.00 C ATOM 881 O GLN A 694 132.723 0.376 -4.477 1.00 0.00 O ATOM 882 CB GLN A 694 132.502 1.482 -1.469 1.00 0.00 C ATOM 883 CG GLN A 694 132.288 2.813 -0.767 1.00 0.00 C ATOM 884 CD GLN A 694 133.583 3.422 -0.263 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.625 2.769 -0.249 1.00 0.00 O ATOM 886 NE2 GLN A 694 133.519 4.681 0.155 1.00 0.00 N ATOM 0 H GLN A 694 130.233 0.511 -1.067 1.00 0.00 H new ATOM 0 HA GLN A 694 131.369 2.119 -3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.439 0.679 -0.734 1.00 0.00 H new ATOM 0 HB3 GLN A 694 133.510 1.457 -1.883 1.00 0.00 H new ATOM 0 HG2 GLN A 694 131.807 3.509 -1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 694 131.607 2.672 0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 694 132.632 5.184 0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 694 134.357 5.145 0.506 1.00 0.00 H new ATOM 895 N ASN A 695 131.670 -1.134 -3.181 1.00 0.00 N ATOM 896 CA ASN A 695 132.104 -2.279 -3.974 1.00 0.00 C ATOM 897 C ASN A 695 131.221 -2.454 -5.207 1.00 0.00 C ATOM 898 O ASN A 695 131.670 -2.955 -6.237 1.00 0.00 O ATOM 899 CB ASN A 695 132.077 -3.553 -3.127 1.00 0.00 C ATOM 900 CG ASN A 695 133.357 -3.750 -2.340 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.445 -4.035 -3.045 1.00 0.00 O flip ATOM 902 ND2 ASN A 695 133.368 -3.648 -1.113 1.00 0.00 N flip ATOM 0 H ASN A 695 131.088 -1.372 -2.378 1.00 0.00 H new ATOM 0 HA ASN A 695 133.126 -2.093 -4.305 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.233 -3.511 -2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.916 -4.414 -3.776 1.00 0.00 H new ATOM 0 HD21 ASN A 695 132.507 -3.427 -0.612 1.00 0.00 H new ATOM 0 HD22 ASN A 695 134.238 -3.784 -0.598 1.00 0.00 H new ATOM 909 N GLN A 696 129.963 -2.040 -5.091 1.00 0.00 N ATOM 910 CA GLN A 696 129.017 -2.153 -6.195 1.00 0.00 C ATOM 911 C GLN A 696 129.523 -1.407 -7.426 1.00 0.00 C ATOM 912 O GLN A 696 129.363 -1.871 -8.555 1.00 0.00 O ATOM 913 CB GLN A 696 127.651 -1.605 -5.781 1.00 0.00 C ATOM 914 CG GLN A 696 126.745 -2.648 -5.145 1.00 0.00 C ATOM 915 CD GLN A 696 126.148 -3.600 -6.161 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.365 -3.197 -7.023 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.514 -4.874 -6.067 1.00 0.00 N ATOM 0 H GLN A 696 129.576 -1.624 -4.244 1.00 0.00 H new ATOM 0 HA GLN A 696 128.918 -3.209 -6.447 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.796 -0.784 -5.078 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.154 -1.190 -6.658 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.313 -3.217 -4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 696 125.941 -2.146 -4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 696 127.165 -5.165 -5.338 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.144 -5.561 -6.724 1.00 0.00 H new ATOM 926 N ARG A 697 130.134 -0.248 -7.200 1.00 0.00 N ATOM 927 CA ARG A 697 130.664 0.561 -8.292 1.00 0.00 C ATOM 928 C ARG A 697 131.810 -0.158 -8.997 1.00 0.00 C ATOM 929 O ARG A 697 131.982 -0.033 -10.209 1.00 0.00 O ATOM 930 CB ARG A 697 131.143 1.915 -7.765 1.00 0.00 C ATOM 931 CG ARG A 697 130.080 3.001 -7.830 1.00 0.00 C ATOM 932 CD ARG A 697 130.631 4.286 -8.427 1.00 0.00 C ATOM 933 NE ARG A 697 130.875 4.163 -9.863 1.00 0.00 N ATOM 934 CZ ARG A 697 131.662 4.984 -10.555 1.00 0.00 C ATOM 935 NH1 ARG A 697 132.282 5.988 -9.947 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 131.828 4.801 -11.858 1.00 0.00 N ATOM 0 H ARG A 697 130.274 0.151 -6.272 1.00 0.00 H new ATOM 0 HA ARG A 697 129.863 0.722 -9.013 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.470 1.799 -6.732 1.00 0.00 H new ATOM 0 HB3 ARG A 697 132.012 2.233 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.238 2.652 -8.429 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.699 3.198 -6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.928 5.100 -8.247 1.00 0.00 H new ATOM 0 HD3 ARG A 697 131.561 4.550 -7.923 1.00 0.00 H new ATOM 0 HE ARG A 697 130.415 3.403 -10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 697 132.156 6.133 -8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 697 132.884 6.614 -10.482 1.00 0.00 H new ATOM 0 HH21 ARG A 697 131.353 4.031 -12.330 1.00 0.00 H new ATOM 0 HH22 ARG A 697 132.431 5.430 -12.389 1.00 0.00 H new