USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 338 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 548 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 80:sc= 1.16 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 60:sc= 0.218 USER MOD Single : A 564 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-2.7!) USER MOD Single : A 570 MET CE :methyl -117:sc= -3.06! (180deg=-5.5!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.533 K(o=-0.53,f=-0.033) USER MOD Single : A 581 GLN : amide:sc= -1.6 K(o=-1.6,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 6.080 12.000 -5.751 1.00 51.15 N ATOM 107 CA LYS A 548 7.448 11.564 -5.496 1.00 72.42 C ATOM 108 C LYS A 548 7.475 10.433 -4.472 1.00 65.35 C ATOM 109 O LYS A 548 8.379 9.598 -4.482 1.00 74.44 O ATOM 110 CB LYS A 548 8.295 12.737 -4.998 1.00 72.31 C ATOM 111 CG LYS A 548 9.672 12.327 -4.508 1.00 64.50 C ATOM 112 CD LYS A 548 9.683 12.089 -3.008 1.00 14.13 C ATOM 113 CE LYS A 548 10.698 11.024 -2.619 1.00 11.13 C ATOM 114 NZ LYS A 548 10.422 10.462 -1.268 1.00 43.31 N ATOM 0 HA LYS A 548 7.866 11.194 -6.432 1.00 72.42 H new ATOM 0 HB2 LYS A 548 8.406 13.462 -5.804 1.00 72.31 H new ATOM 0 HB3 LYS A 548 7.765 13.239 -4.189 1.00 72.31 H new ATOM 0 HG2 LYS A 548 9.987 11.420 -5.023 1.00 64.50 H new ATOM 0 HG3 LYS A 548 10.394 13.104 -4.759 1.00 64.50 H new ATOM 0 HD2 LYS A 548 9.916 13.021 -2.493 1.00 14.13 H new ATOM 0 HD3 LYS A 548 8.690 11.783 -2.680 1.00 14.13 H new ATOM 0 HE2 LYS A 548 10.683 10.221 -3.356 1.00 11.13 H new ATOM 0 HE3 LYS A 548 11.700 11.453 -2.636 1.00 11.13 H new ATOM 0 HZ1 LYS A 548 11.135 9.740 -1.040 1.00 43.31 H new ATOM 0 HZ2 LYS A 548 10.461 11.223 -0.561 1.00 43.31 H new ATOM 0 HZ3 LYS A 548 9.476 10.029 -1.259 1.00 43.31 H new ATOM 128 N GLU A 549 6.479 10.412 -3.593 1.00 71.20 N ATOM 129 CA GLU A 549 6.390 9.382 -2.564 1.00 61.33 C ATOM 130 C GLU A 549 5.988 8.041 -3.171 1.00 35.34 C ATOM 131 O GLU A 549 6.727 7.060 -3.083 1.00 1.12 O ATOM 132 CB GLU A 549 5.382 9.790 -1.488 1.00 3.14 C ATOM 133 CG GLU A 549 6.024 10.411 -0.258 1.00 32.51 C ATOM 134 CD GLU A 549 5.989 11.926 -0.283 1.00 14.34 C ATOM 135 OE1 GLU A 549 6.910 12.531 -0.872 1.00 73.31 O ATOM 136 OE2 GLU A 549 5.041 12.507 0.286 1.00 2.43 O ATOM 0 H GLU A 549 5.722 11.096 -3.572 1.00 71.20 H new ATOM 0 HA GLU A 549 7.374 9.275 -2.107 1.00 61.33 H new ATOM 0 HB2 GLU A 549 4.674 10.500 -1.916 1.00 3.14 H new ATOM 0 HB3 GLU A 549 4.811 8.912 -1.186 1.00 3.14 H new ATOM 0 HG2 GLU A 549 5.510 10.054 0.635 1.00 32.51 H new ATOM 0 HG3 GLU A 549 7.059 10.077 -0.185 1.00 32.51 H new ATOM 144 N ARG A 550 4.810 8.005 -3.784 1.00 72.15 N ATOM 145 CA ARG A 550 4.307 6.784 -4.404 1.00 2.14 C ATOM 146 C ARG A 550 5.321 6.221 -5.396 1.00 74.20 C ATOM 147 O ARG A 550 5.372 5.014 -5.627 1.00 61.45 O ATOM 148 CB ARG A 550 2.980 7.056 -5.114 1.00 15.33 C ATOM 149 CG ARG A 550 2.132 5.811 -5.320 1.00 2.35 C ATOM 150 CD ARG A 550 0.902 6.107 -6.162 1.00 63.22 C ATOM 151 NE ARG A 550 1.049 5.625 -7.533 1.00 65.03 N ATOM 152 CZ ARG A 550 0.313 6.063 -8.549 1.00 42.20 C ATOM 153 NH1 ARG A 550 -0.615 6.988 -8.349 1.00 65.43 N ATOM 154 NH2 ARG A 550 0.506 5.575 -9.768 1.00 4.41 N ATOM 0 H ARG A 550 4.185 8.807 -3.865 1.00 72.15 H new ATOM 0 HA ARG A 550 4.145 6.047 -3.617 1.00 2.14 H new ATOM 0 HB2 ARG A 550 2.410 7.782 -4.534 1.00 15.33 H new ATOM 0 HB3 ARG A 550 3.183 7.511 -6.083 1.00 15.33 H new ATOM 0 HG2 ARG A 550 2.729 5.039 -5.805 1.00 2.35 H new ATOM 0 HG3 ARG A 550 1.825 5.415 -4.352 1.00 2.35 H new ATOM 0 HD2 ARG A 550 0.029 5.641 -5.705 1.00 63.22 H new ATOM 0 HD3 ARG A 550 0.720 7.182 -6.173 1.00 63.22 H new ATOM 0 HE ARG A 550 1.755 4.913 -7.721 1.00 65.03 H new ATOM 0 HH11 ARG A 550 -0.766 7.365 -7.413 1.00 65.43 H new ATOM 0 HH12 ARG A 550 -1.179 7.322 -9.131 1.00 65.43 H new ATOM 0 HH21 ARG A 550 1.220 4.863 -9.925 1.00 4.41 H new ATOM 0 HH22 ARG A 550 -0.059 5.912 -10.547 1.00 4.41 H new ATOM 168 N ALA A 551 6.123 7.105 -5.980 1.00 24.34 N ATOM 169 CA ALA A 551 7.136 6.695 -6.945 1.00 53.51 C ATOM 170 C ALA A 551 8.184 5.800 -6.295 1.00 63.41 C ATOM 171 O ALA A 551 8.426 4.681 -6.747 1.00 41.02 O ATOM 172 CB ALA A 551 7.796 7.918 -7.567 1.00 33.13 C ATOM 0 H ALA A 551 6.091 8.109 -5.802 1.00 24.34 H new ATOM 0 HA ALA A 551 6.644 6.121 -7.730 1.00 53.51 H new ATOM 0 HB1 ALA A 551 8.550 7.598 -8.286 1.00 33.13 H new ATOM 0 HB2 ALA A 551 7.042 8.519 -8.075 1.00 33.13 H new ATOM 0 HB3 ALA A 551 8.268 8.513 -6.786 1.00 33.13 H new ATOM 178 N GLY A 552 8.805 6.299 -5.230 1.00 43.31 N ATOM 179 CA GLY A 552 9.822 5.530 -4.536 1.00 24.32 C ATOM 180 C GLY A 552 9.231 4.422 -3.686 1.00 11.54 C ATOM 181 O GLY A 552 9.702 3.286 -3.720 1.00 31.50 O ATOM 0 H GLY A 552 8.622 7.222 -4.836 1.00 43.31 H new ATOM 0 HA2 GLY A 552 10.507 5.098 -5.265 1.00 24.32 H new ATOM 0 HA3 GLY A 552 10.408 6.196 -3.903 1.00 24.32 H new ATOM 185 N VAL A 553 8.198 4.755 -2.919 1.00 75.55 N ATOM 186 CA VAL A 553 7.542 3.780 -2.056 1.00 12.21 C ATOM 187 C VAL A 553 7.155 2.528 -2.834 1.00 51.23 C ATOM 188 O VAL A 553 7.555 1.417 -2.485 1.00 3.55 O ATOM 189 CB VAL A 553 6.281 4.371 -1.397 1.00 45.53 C ATOM 190 CG1 VAL A 553 5.580 3.323 -0.546 1.00 65.03 C ATOM 191 CG2 VAL A 553 6.639 5.594 -0.565 1.00 71.13 C ATOM 0 H VAL A 553 7.797 5.692 -2.878 1.00 75.55 H new ATOM 0 HA VAL A 553 8.259 3.514 -1.279 1.00 12.21 H new ATOM 0 HB VAL A 553 5.594 4.683 -2.183 1.00 45.53 H new ATOM 0 HG11 VAL A 553 4.692 3.760 -0.089 1.00 65.03 H new ATOM 0 HG12 VAL A 553 5.288 2.481 -1.173 1.00 65.03 H new ATOM 0 HG13 VAL A 553 6.257 2.977 0.235 1.00 65.03 H new ATOM 0 HG21 VAL A 553 5.737 5.999 -0.107 1.00 71.13 H new ATOM 0 HG22 VAL A 553 7.346 5.310 0.215 1.00 71.13 H new ATOM 0 HG23 VAL A 553 7.091 6.351 -1.206 1.00 71.13 H new ATOM 201 N TYR A 554 6.373 2.715 -3.893 1.00 21.50 N ATOM 202 CA TYR A 554 5.930 1.599 -4.721 1.00 52.30 C ATOM 203 C TYR A 554 7.113 0.739 -5.155 1.00 21.20 C ATOM 204 O TYR A 554 7.040 -0.490 -5.145 1.00 23.14 O ATOM 205 CB TYR A 554 5.184 2.117 -5.952 1.00 52.25 C ATOM 206 CG TYR A 554 4.745 1.022 -6.899 1.00 2.12 C ATOM 207 CD1 TYR A 554 3.583 0.298 -6.665 1.00 22.32 C ATOM 208 CD2 TYR A 554 5.493 0.714 -8.028 1.00 75.43 C ATOM 209 CE1 TYR A 554 3.180 -0.704 -7.527 1.00 13.44 C ATOM 210 CE2 TYR A 554 5.096 -0.285 -8.898 1.00 22.14 C ATOM 211 CZ TYR A 554 3.939 -0.991 -8.641 1.00 65.43 C ATOM 212 OH TYR A 554 3.540 -1.987 -9.504 1.00 22.24 O ATOM 0 H TYR A 554 6.034 3.627 -4.197 1.00 21.50 H new ATOM 0 HA TYR A 554 5.255 0.983 -4.126 1.00 52.30 H new ATOM 0 HB2 TYR A 554 4.308 2.677 -5.626 1.00 52.25 H new ATOM 0 HB3 TYR A 554 5.827 2.814 -6.489 1.00 52.25 H new ATOM 0 HD1 TYR A 554 2.984 0.522 -5.795 1.00 22.32 H new ATOM 0 HD2 TYR A 554 6.400 1.264 -8.230 1.00 75.43 H new ATOM 0 HE1 TYR A 554 2.275 -1.259 -7.329 1.00 13.44 H new ATOM 0 HE2 TYR A 554 5.688 -0.511 -9.773 1.00 22.14 H new ATOM 0 HH TYR A 554 4.185 -2.061 -10.238 1.00 22.24 H new ATOM 222 N THR A 555 8.205 1.394 -5.537 1.00 55.42 N ATOM 223 CA THR A 555 9.405 0.692 -5.975 1.00 33.41 C ATOM 224 C THR A 555 9.826 -0.363 -4.958 1.00 10.20 C ATOM 225 O THR A 555 10.194 -1.480 -5.323 1.00 34.12 O ATOM 226 CB THR A 555 10.575 1.666 -6.203 1.00 3.44 C ATOM 227 OG1 THR A 555 10.151 2.759 -7.025 1.00 10.04 O ATOM 228 CG2 THR A 555 11.750 0.957 -6.859 1.00 51.02 C ATOM 0 H THR A 555 8.283 2.411 -5.552 1.00 55.42 H new ATOM 0 HA THR A 555 9.160 0.205 -6.919 1.00 33.41 H new ATOM 0 HB THR A 555 10.896 2.046 -5.233 1.00 3.44 H new ATOM 0 HG1 THR A 555 9.665 3.411 -6.478 1.00 10.04 H new ATOM 0 HG21 THR A 555 12.564 1.666 -7.010 1.00 51.02 H new ATOM 0 HG22 THR A 555 12.090 0.145 -6.216 1.00 51.02 H new ATOM 0 HG23 THR A 555 11.439 0.551 -7.822 1.00 51.02 H new ATOM 236 N LYS A 556 9.769 -0.002 -3.680 1.00 42.04 N ATOM 237 CA LYS A 556 10.144 -0.917 -2.610 1.00 32.44 C ATOM 238 C LYS A 556 9.037 -1.936 -2.353 1.00 1.03 C ATOM 239 O LYS A 556 9.306 -3.079 -1.982 1.00 33.34 O ATOM 240 CB LYS A 556 10.443 -0.139 -1.326 1.00 72.33 C ATOM 241 CG LYS A 556 11.918 0.169 -1.132 1.00 54.51 C ATOM 242 CD LYS A 556 12.330 1.421 -1.889 1.00 14.23 C ATOM 243 CE LYS A 556 13.776 1.793 -1.604 1.00 62.12 C ATOM 244 NZ LYS A 556 14.261 2.871 -2.510 1.00 74.11 N ATOM 0 H LYS A 556 9.466 0.918 -3.361 1.00 42.04 H new ATOM 0 HA LYS A 556 11.042 -1.451 -2.921 1.00 32.44 H new ATOM 0 HB2 LYS A 556 9.884 0.796 -1.339 1.00 72.33 H new ATOM 0 HB3 LYS A 556 10.085 -0.713 -0.471 1.00 72.33 H new ATOM 0 HG2 LYS A 556 12.127 0.299 -0.070 1.00 54.51 H new ATOM 0 HG3 LYS A 556 12.515 -0.677 -1.473 1.00 54.51 H new ATOM 0 HD2 LYS A 556 12.199 1.260 -2.959 1.00 14.23 H new ATOM 0 HD3 LYS A 556 11.678 2.248 -1.608 1.00 14.23 H new ATOM 0 HE2 LYS A 556 13.869 2.120 -0.568 1.00 62.12 H new ATOM 0 HE3 LYS A 556 14.407 0.912 -1.718 1.00 62.12 H new ATOM 0 HZ1 LYS A 556 15.251 3.096 -2.283 1.00 74.11 H new ATOM 0 HZ2 LYS A 556 14.196 2.550 -3.497 1.00 74.11 H new ATOM 0 HZ3 LYS A 556 13.675 3.721 -2.383 1.00 74.11 H new ATOM 258 N LEU A 557 7.793 -1.514 -2.553 1.00 41.31 N ATOM 259 CA LEU A 557 6.646 -2.390 -2.345 1.00 0.45 C ATOM 260 C LEU A 557 6.766 -3.655 -3.188 1.00 32.45 C ATOM 261 O LEU A 557 6.282 -4.720 -2.801 1.00 52.31 O ATOM 262 CB LEU A 557 5.349 -1.655 -2.690 1.00 1.31 C ATOM 263 CG LEU A 557 4.623 -0.989 -1.520 1.00 62.45 C ATOM 264 CD1 LEU A 557 4.286 -2.014 -0.448 1.00 72.02 C ATOM 265 CD2 LEU A 557 5.468 0.135 -0.939 1.00 44.11 C ATOM 0 H LEU A 557 7.553 -0.571 -2.859 1.00 41.31 H new ATOM 0 HA LEU A 557 6.626 -2.677 -1.294 1.00 0.45 H new ATOM 0 HB2 LEU A 557 5.575 -0.891 -3.434 1.00 1.31 H new ATOM 0 HB3 LEU A 557 4.667 -2.364 -3.159 1.00 1.31 H new ATOM 0 HG LEU A 557 3.691 -0.562 -1.891 1.00 62.45 H new ATOM 0 HD11 LEU A 557 3.770 -1.522 0.376 1.00 72.02 H new ATOM 0 HD12 LEU A 557 3.642 -2.785 -0.871 1.00 72.02 H new ATOM 0 HD13 LEU A 557 5.205 -2.471 -0.080 1.00 72.02 H new ATOM 0 HD21 LEU A 557 4.936 0.598 -0.108 1.00 44.11 H new ATOM 0 HD22 LEU A 557 6.416 -0.269 -0.583 1.00 44.11 H new ATOM 0 HD23 LEU A 557 5.658 0.883 -1.709 1.00 44.11 H new ATOM 277 N CYS A 558 7.417 -3.533 -4.339 1.00 20.20 N ATOM 278 CA CYS A 558 7.603 -4.667 -5.237 1.00 31.45 C ATOM 279 C CYS A 558 8.501 -5.723 -4.600 1.00 53.32 C ATOM 280 O CYS A 558 8.524 -6.875 -5.031 1.00 42.53 O ATOM 281 CB CYS A 558 8.204 -4.202 -6.564 1.00 12.34 C ATOM 282 SG CYS A 558 7.187 -3.000 -7.453 1.00 44.31 S ATOM 0 H CYS A 558 7.825 -2.660 -4.673 1.00 20.20 H new ATOM 0 HA CYS A 558 6.626 -5.112 -5.426 1.00 31.45 H new ATOM 0 HB2 CYS A 558 9.183 -3.763 -6.373 1.00 12.34 H new ATOM 0 HB3 CYS A 558 8.363 -5.071 -7.203 1.00 12.34 H new ATOM 0 HG CYS A 558 7.014 -1.946 -6.712 1.00 44.31 H new ATOM 288 N GLY A 559 9.242 -5.320 -3.572 1.00 21.20 N ATOM 289 CA GLY A 559 10.134 -6.243 -2.894 1.00 34.02 C ATOM 290 C GLY A 559 9.636 -6.620 -1.512 1.00 71.23 C ATOM 291 O GLY A 559 10.285 -7.385 -0.798 1.00 54.20 O ATOM 0 H GLY A 559 9.241 -4.372 -3.197 1.00 21.20 H new ATOM 0 HA2 GLY A 559 10.244 -7.145 -3.496 1.00 34.02 H new ATOM 0 HA3 GLY A 559 11.123 -5.793 -2.810 1.00 34.02 H new ATOM 295 N VAL A 560 8.481 -6.082 -1.134 1.00 14.53 N ATOM 296 CA VAL A 560 7.896 -6.366 0.172 1.00 65.35 C ATOM 297 C VAL A 560 6.546 -7.058 0.030 1.00 73.34 C ATOM 298 O VAL A 560 6.117 -7.794 0.920 1.00 72.44 O ATOM 299 CB VAL A 560 7.717 -5.079 0.999 1.00 75.45 C ATOM 300 CG1 VAL A 560 7.305 -5.413 2.424 1.00 31.05 C ATOM 301 CG2 VAL A 560 8.995 -4.255 0.984 1.00 44.30 C ATOM 0 H VAL A 560 7.932 -5.447 -1.713 1.00 14.53 H new ATOM 0 HA VAL A 560 8.588 -7.029 0.691 1.00 65.35 H new ATOM 0 HB VAL A 560 6.923 -4.485 0.547 1.00 75.45 H new ATOM 0 HG11 VAL A 560 7.183 -4.491 2.993 1.00 31.05 H new ATOM 0 HG12 VAL A 560 6.362 -5.959 2.412 1.00 31.05 H new ATOM 0 HG13 VAL A 560 8.074 -6.028 2.890 1.00 31.05 H new ATOM 0 HG21 VAL A 560 8.851 -3.349 1.573 1.00 44.30 H new ATOM 0 HG22 VAL A 560 9.810 -4.840 1.411 1.00 44.30 H new ATOM 0 HG23 VAL A 560 9.242 -3.985 -0.043 1.00 44.30 H new ATOM 311 N PHE A 561 5.879 -6.818 -1.095 1.00 30.53 N ATOM 312 CA PHE A 561 4.575 -7.419 -1.353 1.00 23.22 C ATOM 313 C PHE A 561 4.283 -7.459 -2.850 1.00 54.51 C ATOM 314 O PHE A 561 4.874 -6.726 -3.644 1.00 62.41 O ATOM 315 CB PHE A 561 3.478 -6.638 -0.627 1.00 61.42 C ATOM 316 CG PHE A 561 3.347 -6.998 0.824 1.00 34.24 C ATOM 317 CD1 PHE A 561 2.716 -8.171 1.208 1.00 43.41 C ATOM 318 CD2 PHE A 561 3.854 -6.163 1.808 1.00 52.12 C ATOM 319 CE1 PHE A 561 2.594 -8.505 2.544 1.00 14.50 C ATOM 320 CE2 PHE A 561 3.735 -6.491 3.145 1.00 74.03 C ATOM 321 CZ PHE A 561 3.103 -7.663 3.513 1.00 33.25 C ATOM 0 H PHE A 561 6.220 -6.212 -1.842 1.00 30.53 H new ATOM 0 HA PHE A 561 4.592 -8.442 -0.977 1.00 23.22 H new ATOM 0 HB2 PHE A 561 3.686 -5.571 -0.711 1.00 61.42 H new ATOM 0 HB3 PHE A 561 2.525 -6.817 -1.125 1.00 61.42 H new ATOM 0 HD1 PHE A 561 2.315 -8.832 0.454 1.00 43.41 H new ATOM 0 HD2 PHE A 561 4.348 -5.245 1.526 1.00 52.12 H new ATOM 0 HE1 PHE A 561 2.101 -9.423 2.829 1.00 14.50 H new ATOM 0 HE2 PHE A 561 4.135 -5.832 3.901 1.00 74.03 H new ATOM 0 HZ PHE A 561 3.007 -7.920 4.557 1.00 33.25 H new ATOM 331 N PRO A 562 3.348 -8.335 -3.247 1.00 1.24 N ATOM 332 CA PRO A 562 2.955 -8.492 -4.649 1.00 73.23 C ATOM 333 C PRO A 562 2.185 -7.284 -5.175 1.00 62.34 C ATOM 334 O PRO A 562 1.774 -6.404 -4.419 1.00 71.02 O ATOM 335 CB PRO A 562 2.056 -9.731 -4.630 1.00 50.31 C ATOM 336 CG PRO A 562 1.517 -9.786 -3.242 1.00 23.43 C ATOM 337 CD PRO A 562 2.603 -9.239 -2.355 1.00 74.20 C ATOM 0 HA PRO A 562 3.820 -8.586 -5.306 1.00 73.23 H new ATOM 0 HB2 PRO A 562 1.254 -9.649 -5.363 1.00 50.31 H new ATOM 0 HB3 PRO A 562 2.619 -10.632 -4.872 1.00 50.31 H new ATOM 0 HG2 PRO A 562 0.606 -9.195 -3.153 1.00 23.43 H new ATOM 0 HG3 PRO A 562 1.262 -10.808 -2.962 1.00 23.43 H new ATOM 0 HD2 PRO A 562 2.192 -8.708 -1.497 1.00 74.20 H new ATOM 0 HD3 PRO A 562 3.240 -10.032 -1.963 1.00 74.20 H new ATOM 345 N PRO A 563 1.984 -7.241 -6.500 1.00 12.22 N ATOM 346 CA PRO A 563 1.262 -6.146 -7.156 1.00 24.12 C ATOM 347 C PRO A 563 -0.228 -6.159 -6.832 1.00 3.04 C ATOM 348 O PRO A 563 -0.813 -5.124 -6.510 1.00 44.22 O ATOM 349 CB PRO A 563 1.487 -6.415 -8.646 1.00 1.00 C ATOM 350 CG PRO A 563 1.736 -7.881 -8.733 1.00 63.52 C ATOM 351 CD PRO A 563 2.446 -8.257 -7.462 1.00 10.43 C ATOM 0 HA PRO A 563 1.616 -5.169 -6.827 1.00 24.12 H new ATOM 0 HB2 PRO A 563 0.618 -6.125 -9.236 1.00 1.00 H new ATOM 0 HB3 PRO A 563 2.335 -5.846 -9.027 1.00 1.00 H new ATOM 0 HG2 PRO A 563 0.800 -8.430 -8.834 1.00 63.52 H new ATOM 0 HG3 PRO A 563 2.343 -8.123 -9.605 1.00 63.52 H new ATOM 0 HD2 PRO A 563 2.185 -9.265 -7.139 1.00 10.43 H new ATOM 0 HD3 PRO A 563 3.529 -8.232 -7.584 1.00 10.43 H new ATOM 359 N HIS A 564 -0.838 -7.337 -6.917 1.00 71.42 N ATOM 360 CA HIS A 564 -2.260 -7.484 -6.632 1.00 34.14 C ATOM 361 C HIS A 564 -2.595 -6.940 -5.246 1.00 74.20 C ATOM 362 O HIS A 564 -3.729 -6.537 -4.983 1.00 40.22 O ATOM 363 CB HIS A 564 -2.673 -8.953 -6.730 1.00 4.35 C ATOM 364 CG HIS A 564 -2.492 -9.712 -5.451 1.00 65.12 C ATOM 365 ND1 HIS A 564 -1.312 -10.340 -5.110 1.00 30.42 N ATOM 366 CD2 HIS A 564 -3.348 -9.941 -4.428 1.00 41.14 C ATOM 367 CE1 HIS A 564 -1.452 -10.925 -3.933 1.00 4.32 C ATOM 368 NE2 HIS A 564 -2.678 -10.697 -3.497 1.00 41.32 N ATOM 0 H HIS A 564 -0.369 -8.204 -7.181 1.00 71.42 H new ATOM 0 HA HIS A 564 -2.815 -6.909 -7.373 1.00 34.14 H new ATOM 0 HB2 HIS A 564 -3.719 -9.009 -7.031 1.00 4.35 H new ATOM 0 HB3 HIS A 564 -2.089 -9.435 -7.515 1.00 4.35 H new ATOM 0 HD2 HIS A 564 -4.368 -9.594 -4.357 1.00 41.14 H new ATOM 0 HE1 HIS A 564 -0.693 -11.493 -3.416 1.00 4.32 H new ATOM 0 HE2 HIS A 564 -3.064 -11.028 -2.613 1.00 41.32 H new ATOM 377 N LEU A 565 -1.603 -6.934 -4.363 1.00 3.44 N ATOM 378 CA LEU A 565 -1.792 -6.441 -3.003 1.00 1.50 C ATOM 379 C LEU A 565 -1.647 -4.923 -2.949 1.00 42.10 C ATOM 380 O LEU A 565 -2.584 -4.212 -2.585 1.00 44.05 O ATOM 381 CB LEU A 565 -0.784 -7.094 -2.057 1.00 22.13 C ATOM 382 CG LEU A 565 -1.270 -8.337 -1.311 1.00 75.21 C ATOM 383 CD1 LEU A 565 -0.167 -8.895 -0.426 1.00 20.41 C ATOM 384 CD2 LEU A 565 -2.507 -8.012 -0.485 1.00 64.14 C ATOM 0 H LEU A 565 -0.659 -7.265 -4.564 1.00 3.44 H new ATOM 0 HA LEU A 565 -2.801 -6.703 -2.686 1.00 1.50 H new ATOM 0 HB2 LEU A 565 0.102 -7.363 -2.632 1.00 22.13 H new ATOM 0 HB3 LEU A 565 -0.473 -6.352 -1.322 1.00 22.13 H new ATOM 0 HG LEU A 565 -1.536 -9.097 -2.045 1.00 75.21 H new ATOM 0 HD11 LEU A 565 -0.532 -9.779 0.097 1.00 20.41 H new ATOM 0 HD12 LEU A 565 0.691 -9.166 -1.041 1.00 20.41 H new ATOM 0 HD13 LEU A 565 0.132 -8.141 0.302 1.00 20.41 H new ATOM 0 HD21 LEU A 565 -2.840 -8.908 0.040 1.00 64.14 H new ATOM 0 HD22 LEU A 565 -2.266 -7.235 0.240 1.00 64.14 H new ATOM 0 HD23 LEU A 565 -3.302 -7.660 -1.143 1.00 64.14 H new ATOM 396 N VAL A 566 -0.467 -4.433 -3.315 1.00 72.15 N ATOM 397 CA VAL A 566 -0.200 -3.000 -3.313 1.00 23.13 C ATOM 398 C VAL A 566 -1.239 -2.246 -4.134 1.00 50.31 C ATOM 399 O VAL A 566 -1.854 -1.295 -3.653 1.00 0.12 O ATOM 400 CB VAL A 566 1.203 -2.689 -3.868 1.00 11.43 C ATOM 401 CG1 VAL A 566 1.463 -1.190 -3.855 1.00 14.22 C ATOM 402 CG2 VAL A 566 2.266 -3.430 -3.073 1.00 25.24 C ATOM 0 H VAL A 566 0.320 -5.008 -3.617 1.00 72.15 H new ATOM 0 HA VAL A 566 -0.253 -2.670 -2.275 1.00 23.13 H new ATOM 0 HB VAL A 566 1.250 -3.032 -4.902 1.00 11.43 H new ATOM 0 HG11 VAL A 566 2.459 -0.990 -4.251 1.00 14.22 H new ATOM 0 HG12 VAL A 566 0.719 -0.686 -4.473 1.00 14.22 H new ATOM 0 HG13 VAL A 566 1.397 -0.818 -2.832 1.00 14.22 H new ATOM 0 HG21 VAL A 566 3.251 -3.199 -3.479 1.00 25.24 H new ATOM 0 HG22 VAL A 566 2.222 -3.120 -2.029 1.00 25.24 H new ATOM 0 HG23 VAL A 566 2.089 -4.503 -3.141 1.00 25.24 H new ATOM 412 N GLU A 567 -1.429 -2.676 -5.378 1.00 34.31 N ATOM 413 CA GLU A 567 -2.394 -2.040 -6.266 1.00 73.41 C ATOM 414 C GLU A 567 -3.761 -1.929 -5.596 1.00 43.04 C ATOM 415 O GLU A 567 -4.530 -1.012 -5.881 1.00 32.41 O ATOM 416 CB GLU A 567 -2.517 -2.831 -7.571 1.00 15.30 C ATOM 417 CG GLU A 567 -1.331 -2.655 -8.504 1.00 4.14 C ATOM 418 CD GLU A 567 -1.528 -3.350 -9.837 1.00 34.15 C ATOM 419 OE1 GLU A 567 -2.021 -2.695 -10.779 1.00 13.21 O ATOM 420 OE2 GLU A 567 -1.190 -4.548 -9.938 1.00 15.41 O ATOM 0 H GLU A 567 -0.928 -3.461 -5.793 1.00 34.31 H new ATOM 0 HA GLU A 567 -2.036 -1.035 -6.490 1.00 73.41 H new ATOM 0 HB2 GLU A 567 -2.629 -3.889 -7.335 1.00 15.30 H new ATOM 0 HB3 GLU A 567 -3.425 -2.522 -8.089 1.00 15.30 H new ATOM 0 HG2 GLU A 567 -1.163 -1.592 -8.675 1.00 4.14 H new ATOM 0 HG3 GLU A 567 -0.434 -3.047 -8.023 1.00 4.14 H new ATOM 428 N ALA A 568 -4.054 -2.870 -4.704 1.00 52.44 N ATOM 429 CA ALA A 568 -5.326 -2.877 -3.992 1.00 30.22 C ATOM 430 C ALA A 568 -5.283 -1.952 -2.782 1.00 2.43 C ATOM 431 O ALA A 568 -6.076 -1.016 -2.674 1.00 21.01 O ATOM 432 CB ALA A 568 -5.683 -4.293 -3.563 1.00 43.15 C ATOM 0 H ALA A 568 -3.428 -3.637 -4.458 1.00 52.44 H new ATOM 0 HA ALA A 568 -6.096 -2.509 -4.671 1.00 30.22 H new ATOM 0 HB1 ALA A 568 -6.635 -4.283 -3.032 1.00 43.15 H new ATOM 0 HB2 ALA A 568 -5.765 -4.930 -4.444 1.00 43.15 H new ATOM 0 HB3 ALA A 568 -4.905 -4.681 -2.905 1.00 43.15 H new ATOM 438 N VAL A 569 -4.351 -2.218 -1.871 1.00 43.21 N ATOM 439 CA VAL A 569 -4.204 -1.408 -0.668 1.00 11.42 C ATOM 440 C VAL A 569 -4.075 0.071 -1.013 1.00 42.23 C ATOM 441 O VAL A 569 -4.603 0.932 -0.310 1.00 13.13 O ATOM 442 CB VAL A 569 -2.975 -1.841 0.153 1.00 3.34 C ATOM 443 CG1 VAL A 569 -2.924 -1.089 1.474 1.00 25.34 C ATOM 444 CG2 VAL A 569 -2.993 -3.344 0.385 1.00 44.20 C ATOM 0 H VAL A 569 -3.687 -2.989 -1.944 1.00 43.21 H new ATOM 0 HA VAL A 569 -5.103 -1.562 -0.072 1.00 11.42 H new ATOM 0 HB VAL A 569 -2.076 -1.595 -0.412 1.00 3.34 H new ATOM 0 HG11 VAL A 569 -2.049 -1.408 2.041 1.00 25.34 H new ATOM 0 HG12 VAL A 569 -2.861 -0.018 1.281 1.00 25.34 H new ATOM 0 HG13 VAL A 569 -3.826 -1.301 2.049 1.00 25.34 H new ATOM 0 HG21 VAL A 569 -2.118 -3.633 0.967 1.00 44.20 H new ATOM 0 HG22 VAL A 569 -3.897 -3.617 0.930 1.00 44.20 H new ATOM 0 HG23 VAL A 569 -2.978 -3.861 -0.575 1.00 44.20 H new ATOM 454 N MET A 570 -3.369 0.360 -2.102 1.00 73.44 N ATOM 455 CA MET A 570 -3.173 1.736 -2.543 1.00 32.44 C ATOM 456 C MET A 570 -4.512 2.429 -2.779 1.00 23.53 C ATOM 457 O MET A 570 -4.616 3.650 -2.675 1.00 1.24 O ATOM 458 CB MET A 570 -2.336 1.770 -3.823 1.00 60.22 C ATOM 459 CG MET A 570 -0.843 1.629 -3.577 1.00 42.14 C ATOM 460 SD MET A 570 0.144 2.643 -4.695 1.00 4.51 S ATOM 461 CE MET A 570 1.729 2.623 -3.860 1.00 73.35 C ATOM 0 H MET A 570 -2.923 -0.340 -2.695 1.00 73.44 H new ATOM 0 HA MET A 570 -2.642 2.270 -1.755 1.00 32.44 H new ATOM 0 HB2 MET A 570 -2.664 0.967 -4.483 1.00 60.22 H new ATOM 0 HB3 MET A 570 -2.523 2.709 -4.345 1.00 60.22 H new ATOM 0 HG2 MET A 570 -0.620 1.908 -2.547 1.00 42.14 H new ATOM 0 HG3 MET A 570 -0.557 0.584 -3.693 1.00 42.14 H new ATOM 0 HE1 MET A 570 1.994 3.636 -3.557 1.00 73.35 H new ATOM 0 HE2 MET A 570 1.668 1.985 -2.978 1.00 73.35 H new ATOM 0 HE3 MET A 570 2.491 2.236 -4.536 1.00 73.35 H new ATOM 471 N ARG A 571 -5.533 1.639 -3.096 1.00 12.03 N ATOM 472 CA ARG A 571 -6.864 2.177 -3.347 1.00 53.31 C ATOM 473 C ARG A 571 -7.551 2.564 -2.041 1.00 22.43 C ATOM 474 O ARG A 571 -8.532 3.307 -2.040 1.00 32.14 O ATOM 475 CB ARG A 571 -7.717 1.154 -4.100 1.00 51.13 C ATOM 476 CG ARG A 571 -8.822 1.780 -4.937 1.00 30.53 C ATOM 477 CD ARG A 571 -10.112 1.915 -4.143 1.00 21.41 C ATOM 478 NE ARG A 571 -11.292 1.706 -4.978 1.00 13.44 N ATOM 479 CZ ARG A 571 -11.743 2.602 -5.849 1.00 54.14 C ATOM 480 NH1 ARG A 571 -11.116 3.760 -6.000 1.00 23.15 N ATOM 481 NH2 ARG A 571 -12.824 2.339 -6.573 1.00 45.44 N ATOM 0 H ARG A 571 -5.464 0.625 -3.185 1.00 12.03 H new ATOM 0 HA ARG A 571 -6.756 3.072 -3.959 1.00 53.31 H new ATOM 0 HB2 ARG A 571 -7.071 0.563 -4.750 1.00 51.13 H new ATOM 0 HB3 ARG A 571 -8.162 0.466 -3.382 1.00 51.13 H new ATOM 0 HG2 ARG A 571 -8.504 2.762 -5.286 1.00 30.53 H new ATOM 0 HG3 ARG A 571 -9.000 1.169 -5.822 1.00 30.53 H new ATOM 0 HD2 ARG A 571 -10.113 1.193 -3.327 1.00 21.41 H new ATOM 0 HD3 ARG A 571 -10.158 2.906 -3.692 1.00 21.41 H new ATOM 0 HE ARG A 571 -11.797 0.824 -4.887 1.00 13.44 H new ATOM 0 HH11 ARG A 571 -10.284 3.966 -5.446 1.00 23.15 H new ATOM 0 HH12 ARG A 571 -11.465 4.445 -6.670 1.00 23.15 H new ATOM 0 HH21 ARG A 571 -13.309 1.449 -6.461 1.00 45.44 H new ATOM 0 HH22 ARG A 571 -13.170 3.027 -7.242 1.00 45.44 H new ATOM 495 N ARG A 572 -7.026 2.055 -0.930 1.00 52.12 N ATOM 496 CA ARG A 572 -7.589 2.346 0.383 1.00 71.23 C ATOM 497 C ARG A 572 -6.922 3.571 1.001 1.00 13.40 C ATOM 498 O ARG A 572 -7.588 4.420 1.596 1.00 61.22 O ATOM 499 CB ARG A 572 -7.424 1.141 1.310 1.00 42.11 C ATOM 500 CG ARG A 572 -8.117 1.306 2.653 1.00 21.25 C ATOM 501 CD ARG A 572 -7.805 0.148 3.587 1.00 3.05 C ATOM 502 NE ARG A 572 -8.425 -1.097 3.142 1.00 2.04 N ATOM 503 CZ ARG A 572 -9.713 -1.378 3.308 1.00 45.42 C ATOM 504 NH1 ARG A 572 -10.513 -0.506 3.906 1.00 5.20 N ATOM 505 NH2 ARG A 572 -10.203 -2.532 2.875 1.00 63.02 N ATOM 0 H ARG A 572 -6.213 1.440 -0.914 1.00 52.12 H new ATOM 0 HA ARG A 572 -8.651 2.557 0.257 1.00 71.23 H new ATOM 0 HB2 ARG A 572 -7.819 0.255 0.813 1.00 42.11 H new ATOM 0 HB3 ARG A 572 -6.361 0.965 1.478 1.00 42.11 H new ATOM 0 HG2 ARG A 572 -7.801 2.242 3.114 1.00 21.25 H new ATOM 0 HG3 ARG A 572 -9.194 1.373 2.502 1.00 21.25 H new ATOM 0 HD2 ARG A 572 -6.725 0.013 3.649 1.00 3.05 H new ATOM 0 HD3 ARG A 572 -8.154 0.388 4.591 1.00 3.05 H new ATOM 0 HE ARG A 572 -7.837 -1.789 2.678 1.00 2.04 H new ATOM 0 HH11 ARG A 572 -10.140 0.383 4.240 1.00 5.20 H new ATOM 0 HH12 ARG A 572 -11.501 -0.724 4.032 1.00 5.20 H new ATOM 0 HH21 ARG A 572 -9.591 -3.205 2.414 1.00 63.02 H new ATOM 0 HH22 ARG A 572 -11.192 -2.746 3.003 1.00 63.02 H new ATOM 519 N PHE A 573 -5.604 3.658 0.856 1.00 75.33 N ATOM 520 CA PHE A 573 -4.847 4.778 1.401 1.00 0.40 C ATOM 521 C PHE A 573 -4.230 5.613 0.282 1.00 64.21 C ATOM 522 O PHE A 573 -3.020 5.593 0.052 1.00 24.32 O ATOM 523 CB PHE A 573 -3.750 4.272 2.339 1.00 3.44 C ATOM 524 CG PHE A 573 -4.272 3.753 3.648 1.00 74.43 C ATOM 525 CD1 PHE A 573 -4.735 2.450 3.757 1.00 40.54 C ATOM 526 CD2 PHE A 573 -4.302 4.566 4.769 1.00 42.33 C ATOM 527 CE1 PHE A 573 -5.217 1.971 4.959 1.00 33.11 C ATOM 528 CE2 PHE A 573 -4.783 4.092 5.975 1.00 73.42 C ATOM 529 CZ PHE A 573 -5.241 2.792 6.070 1.00 24.33 C ATOM 0 H PHE A 573 -5.038 2.966 0.365 1.00 75.33 H new ATOM 0 HA PHE A 573 -5.535 5.409 1.965 1.00 0.40 H new ATOM 0 HB2 PHE A 573 -3.193 3.479 1.839 1.00 3.44 H new ATOM 0 HB3 PHE A 573 -3.047 5.082 2.533 1.00 3.44 H new ATOM 0 HD1 PHE A 573 -4.718 1.803 2.892 1.00 40.54 H new ATOM 0 HD2 PHE A 573 -3.945 5.583 4.700 1.00 42.33 H new ATOM 0 HE1 PHE A 573 -5.575 0.955 5.031 1.00 33.11 H new ATOM 0 HE2 PHE A 573 -4.801 4.737 6.841 1.00 73.42 H new ATOM 0 HZ PHE A 573 -5.617 2.418 7.011 1.00 24.33 H new ATOM 539 N PRO A 574 -5.080 6.366 -0.432 1.00 42.01 N ATOM 540 CA PRO A 574 -4.642 7.222 -1.538 1.00 70.31 C ATOM 541 C PRO A 574 -3.830 8.420 -1.058 1.00 53.25 C ATOM 542 O PRO A 574 -3.254 9.153 -1.862 1.00 11.02 O ATOM 543 CB PRO A 574 -5.957 7.684 -2.171 1.00 5.40 C ATOM 544 CG PRO A 574 -6.956 7.601 -1.070 1.00 12.33 C ATOM 545 CD PRO A 574 -6.534 6.440 -0.214 1.00 73.51 C ATOM 0 HA PRO A 574 -3.985 6.693 -2.228 1.00 70.31 H new ATOM 0 HB2 PRO A 574 -5.876 8.700 -2.556 1.00 5.40 H new ATOM 0 HB3 PRO A 574 -6.238 7.047 -3.010 1.00 5.40 H new ATOM 0 HG2 PRO A 574 -6.977 8.525 -0.492 1.00 12.33 H new ATOM 0 HG3 PRO A 574 -7.960 7.450 -1.465 1.00 12.33 H new ATOM 0 HD2 PRO A 574 -6.775 6.606 0.836 1.00 73.51 H new ATOM 0 HD3 PRO A 574 -7.033 5.518 -0.513 1.00 73.51 H new ATOM 553 N GLN A 575 -3.790 8.613 0.256 1.00 2.30 N ATOM 554 CA GLN A 575 -3.048 9.723 0.843 1.00 51.22 C ATOM 555 C GLN A 575 -1.857 9.217 1.648 1.00 44.12 C ATOM 556 O GLN A 575 -0.963 9.987 2.004 1.00 62.33 O ATOM 557 CB GLN A 575 -3.965 10.561 1.737 1.00 64.44 C ATOM 558 CG GLN A 575 -4.311 9.886 3.054 1.00 14.00 C ATOM 559 CD GLN A 575 -5.308 10.682 3.873 1.00 0.22 C ATOM 560 OE1 GLN A 575 -6.475 10.307 3.986 1.00 13.24 O ATOM 561 NE2 GLN A 575 -4.852 11.788 4.450 1.00 5.00 N ATOM 0 H GLN A 575 -4.262 8.016 0.934 1.00 2.30 H new ATOM 0 HA GLN A 575 -2.675 10.347 0.031 1.00 51.22 H new ATOM 0 HB2 GLN A 575 -3.483 11.517 1.943 1.00 64.44 H new ATOM 0 HB3 GLN A 575 -4.886 10.779 1.196 1.00 64.44 H new ATOM 0 HG2 GLN A 575 -4.719 8.895 2.854 1.00 14.00 H new ATOM 0 HG3 GLN A 575 -3.400 9.744 3.635 1.00 14.00 H new ATOM 0 HE21 GLN A 575 -3.877 12.061 4.330 1.00 5.00 H new ATOM 0 HE22 GLN A 575 -5.477 12.364 5.014 1.00 5.00 H new ATOM 570 N LEU A 576 -1.849 7.920 1.932 1.00 21.15 N ATOM 571 CA LEU A 576 -0.766 7.310 2.697 1.00 12.11 C ATOM 572 C LEU A 576 -0.117 6.176 1.911 1.00 23.54 C ATOM 573 O LEU A 576 -0.731 5.132 1.687 1.00 60.13 O ATOM 574 CB LEU A 576 -1.293 6.785 4.034 1.00 22.24 C ATOM 575 CG LEU A 576 -0.724 7.452 5.287 1.00 35.13 C ATOM 576 CD1 LEU A 576 -1.223 6.746 6.540 1.00 42.14 C ATOM 577 CD2 LEU A 576 0.797 7.457 5.246 1.00 33.24 C ATOM 0 H LEU A 576 -2.580 7.270 1.644 1.00 21.15 H new ATOM 0 HA LEU A 576 -0.012 8.074 2.886 1.00 12.11 H new ATOM 0 HB2 LEU A 576 -2.377 6.900 4.045 1.00 22.24 H new ATOM 0 HB3 LEU A 576 -1.086 5.716 4.089 1.00 22.24 H new ATOM 0 HG LEU A 576 -1.070 8.485 5.314 1.00 35.13 H new ATOM 0 HD11 LEU A 576 -0.808 7.234 7.422 1.00 42.14 H new ATOM 0 HD12 LEU A 576 -2.311 6.795 6.576 1.00 42.14 H new ATOM 0 HD13 LEU A 576 -0.907 5.703 6.520 1.00 42.14 H new ATOM 0 HD21 LEU A 576 1.184 7.936 6.146 1.00 33.24 H new ATOM 0 HD22 LEU A 576 1.163 6.432 5.195 1.00 33.24 H new ATOM 0 HD23 LEU A 576 1.136 8.007 4.368 1.00 33.24 H new ATOM 589 N LEU A 577 1.128 6.385 1.499 1.00 31.23 N ATOM 590 CA LEU A 577 1.863 5.379 0.740 1.00 31.44 C ATOM 591 C LEU A 577 3.238 5.133 1.352 1.00 63.23 C ATOM 592 O LEU A 577 4.188 5.867 1.080 1.00 65.34 O ATOM 593 CB LEU A 577 2.010 5.818 -0.717 1.00 74.05 C ATOM 594 CG LEU A 577 0.739 5.764 -1.566 1.00 45.43 C ATOM 595 CD1 LEU A 577 0.089 4.393 -1.469 1.00 44.43 C ATOM 596 CD2 LEU A 577 -0.236 6.851 -1.135 1.00 22.14 C ATOM 0 H LEU A 577 1.650 7.243 1.678 1.00 31.23 H new ATOM 0 HA LEU A 577 1.299 4.447 0.776 1.00 31.44 H new ATOM 0 HB2 LEU A 577 2.389 6.840 -0.731 1.00 74.05 H new ATOM 0 HB3 LEU A 577 2.766 5.191 -1.190 1.00 74.05 H new ATOM 0 HG LEU A 577 1.012 5.940 -2.606 1.00 45.43 H new ATOM 0 HD11 LEU A 577 -0.814 4.374 -2.080 1.00 44.43 H new ATOM 0 HD12 LEU A 577 0.785 3.634 -1.827 1.00 44.43 H new ATOM 0 HD13 LEU A 577 -0.171 4.186 -0.431 1.00 44.43 H new ATOM 0 HD21 LEU A 577 -1.135 6.798 -1.749 1.00 22.14 H new ATOM 0 HD22 LEU A 577 -0.503 6.706 -0.088 1.00 22.14 H new ATOM 0 HD23 LEU A 577 0.231 7.828 -1.258 1.00 22.14 H new ATOM 608 N ASP A 578 3.337 4.096 2.175 1.00 65.10 N ATOM 609 CA ASP A 578 4.598 3.751 2.822 1.00 44.00 C ATOM 610 C ASP A 578 4.928 2.275 2.617 1.00 1.31 C ATOM 611 O ASP A 578 4.045 1.430 2.476 1.00 53.24 O ATOM 612 CB ASP A 578 4.532 4.069 4.317 1.00 62.44 C ATOM 613 CG ASP A 578 5.102 5.435 4.643 1.00 22.03 C ATOM 614 OD1 ASP A 578 5.837 5.548 5.648 1.00 73.11 O ATOM 615 OD2 ASP A 578 4.814 6.392 3.894 1.00 13.34 O ATOM 0 H ASP A 578 2.560 3.479 2.410 1.00 65.10 H new ATOM 0 HA ASP A 578 5.388 4.348 2.366 1.00 44.00 H new ATOM 0 HB2 ASP A 578 3.495 4.022 4.650 1.00 62.44 H new ATOM 0 HB3 ASP A 578 5.080 3.308 4.872 1.00 62.44 H new ATOM 621 N PRO A 579 6.232 1.958 2.599 1.00 34.02 N ATOM 622 CA PRO A 579 6.709 0.585 2.411 1.00 72.40 C ATOM 623 C PRO A 579 6.408 -0.303 3.614 1.00 70.51 C ATOM 624 O PRO A 579 5.920 -1.423 3.463 1.00 31.42 O ATOM 625 CB PRO A 579 8.220 0.754 2.237 1.00 51.54 C ATOM 626 CG PRO A 579 8.541 2.028 2.938 1.00 12.44 C ATOM 627 CD PRO A 579 7.340 2.914 2.761 1.00 33.33 C ATOM 0 HA PRO A 579 6.221 0.097 1.567 1.00 72.40 H new ATOM 0 HB2 PRO A 579 8.765 -0.085 2.671 1.00 51.54 H new ATOM 0 HB3 PRO A 579 8.494 0.802 1.183 1.00 51.54 H new ATOM 0 HG2 PRO A 579 8.743 1.852 3.994 1.00 12.44 H new ATOM 0 HG3 PRO A 579 9.433 2.491 2.516 1.00 12.44 H new ATOM 0 HD2 PRO A 579 7.188 3.562 3.624 1.00 33.33 H new ATOM 0 HD3 PRO A 579 7.443 3.561 1.890 1.00 33.33 H new ATOM 635 N GLN A 580 6.703 0.205 4.806 1.00 22.53 N ATOM 636 CA GLN A 580 6.464 -0.544 6.035 1.00 21.41 C ATOM 637 C GLN A 580 5.000 -0.454 6.451 1.00 31.33 C ATOM 638 O GLN A 580 4.357 -1.470 6.715 1.00 14.42 O ATOM 639 CB GLN A 580 7.359 -0.020 7.158 1.00 3.53 C ATOM 640 CG GLN A 580 8.810 -0.457 7.035 1.00 13.10 C ATOM 641 CD GLN A 580 9.785 0.666 7.330 1.00 11.42 C ATOM 642 OE1 GLN A 580 10.683 0.522 8.159 1.00 22.45 O ATOM 643 NE2 GLN A 580 9.613 1.793 6.650 1.00 44.33 N ATOM 0 H GLN A 580 7.107 1.131 4.947 1.00 22.53 H new ATOM 0 HA GLN A 580 6.705 -1.590 5.846 1.00 21.41 H new ATOM 0 HB2 GLN A 580 7.316 1.069 7.167 1.00 3.53 H new ATOM 0 HB3 GLN A 580 6.965 -0.363 8.115 1.00 3.53 H new ATOM 0 HG2 GLN A 580 8.996 -1.284 7.721 1.00 13.10 H new ATOM 0 HG3 GLN A 580 8.988 -0.832 6.027 1.00 13.10 H new ATOM 0 HE21 GLN A 580 8.855 1.869 5.972 1.00 44.33 H new ATOM 0 HE22 GLN A 580 10.239 2.583 6.806 1.00 44.33 H new ATOM 652 N GLN A 581 4.480 0.768 6.508 1.00 14.35 N ATOM 653 CA GLN A 581 3.091 0.990 6.894 1.00 43.14 C ATOM 654 C GLN A 581 2.156 0.076 6.109 1.00 15.20 C ATOM 655 O GLN A 581 1.303 -0.599 6.686 1.00 30.11 O ATOM 656 CB GLN A 581 2.704 2.453 6.666 1.00 22.23 C ATOM 657 CG GLN A 581 1.999 3.087 7.854 1.00 10.04 C ATOM 658 CD GLN A 581 1.862 4.591 7.718 1.00 73.44 C ATOM 659 OE1 GLN A 581 0.774 5.144 7.877 1.00 72.34 O ATOM 660 NE2 GLN A 581 2.969 5.261 7.421 1.00 25.31 N ATOM 0 H GLN A 581 4.999 1.619 6.292 1.00 14.35 H new ATOM 0 HA GLN A 581 2.992 0.757 7.954 1.00 43.14 H new ATOM 0 HB2 GLN A 581 3.602 3.027 6.438 1.00 22.23 H new ATOM 0 HB3 GLN A 581 2.055 2.517 5.792 1.00 22.23 H new ATOM 0 HG2 GLN A 581 1.009 2.644 7.962 1.00 10.04 H new ATOM 0 HG3 GLN A 581 2.552 2.857 8.765 1.00 10.04 H new ATOM 0 HE21 GLN A 581 3.850 4.762 7.298 1.00 25.31 H new ATOM 0 HE22 GLN A 581 2.939 6.275 7.316 1.00 25.31 H new ATOM 669 N LEU A 582 2.320 0.060 4.791 1.00 44.54 N ATOM 670 CA LEU A 582 1.490 -0.771 3.926 1.00 3.24 C ATOM 671 C LEU A 582 1.491 -2.220 4.400 1.00 54.23 C ATOM 672 O LEU A 582 0.491 -2.926 4.270 1.00 22.42 O ATOM 673 CB LEU A 582 1.988 -0.693 2.481 1.00 21.54 C ATOM 674 CG LEU A 582 1.457 0.474 1.650 1.00 11.40 C ATOM 675 CD1 LEU A 582 2.066 0.458 0.256 1.00 23.34 C ATOM 676 CD2 LEU A 582 -0.061 0.426 1.570 1.00 12.54 C ATOM 0 H LEU A 582 3.021 0.613 4.298 1.00 44.54 H new ATOM 0 HA LEU A 582 0.468 -0.395 3.972 1.00 3.24 H new ATOM 0 HB2 LEU A 582 3.076 -0.637 2.496 1.00 21.54 H new ATOM 0 HB3 LEU A 582 1.724 -1.622 1.976 1.00 21.54 H new ATOM 0 HG LEU A 582 1.746 1.404 2.140 1.00 11.40 H new ATOM 0 HD11 LEU A 582 1.676 1.296 -0.321 1.00 23.34 H new ATOM 0 HD12 LEU A 582 3.150 0.543 0.332 1.00 23.34 H new ATOM 0 HD13 LEU A 582 1.809 -0.477 -0.243 1.00 23.34 H new ATOM 0 HD21 LEU A 582 -0.421 1.265 0.974 1.00 12.54 H new ATOM 0 HD22 LEU A 582 -0.371 -0.509 1.104 1.00 12.54 H new ATOM 0 HD23 LEU A 582 -0.480 0.488 2.574 1.00 12.54 H new ATOM 688 N ALA A 583 2.619 -2.657 4.951 1.00 34.11 N ATOM 689 CA ALA A 583 2.748 -4.021 5.448 1.00 12.25 C ATOM 690 C ALA A 583 1.723 -4.306 6.540 1.00 33.42 C ATOM 691 O ALA A 583 1.257 -5.436 6.687 1.00 3.45 O ATOM 692 CB ALA A 583 4.158 -4.261 5.968 1.00 71.00 C ATOM 0 H ALA A 583 3.456 -2.086 5.064 1.00 34.11 H new ATOM 0 HA ALA A 583 2.557 -4.704 4.620 1.00 12.25 H new ATOM 0 HB1 ALA A 583 4.241 -5.284 6.336 1.00 71.00 H new ATOM 0 HB2 ALA A 583 4.875 -4.107 5.161 1.00 71.00 H new ATOM 0 HB3 ALA A 583 4.370 -3.565 6.779 1.00 71.00 H new ATOM 698 N ALA A 584 1.377 -3.275 7.305 1.00 32.23 N ATOM 699 CA ALA A 584 0.406 -3.416 8.383 1.00 40.24 C ATOM 700 C ALA A 584 -0.997 -3.645 7.832 1.00 54.44 C ATOM 701 O ALA A 584 -1.703 -4.555 8.264 1.00 60.23 O ATOM 702 CB ALA A 584 0.430 -2.186 9.278 1.00 40.00 C ATOM 0 H ALA A 584 1.755 -2.334 7.198 1.00 32.23 H new ATOM 0 HA ALA A 584 0.681 -4.289 8.975 1.00 40.24 H new ATOM 0 HB1 ALA A 584 -0.300 -2.304 10.079 1.00 40.00 H new ATOM 0 HB2 ALA A 584 1.425 -2.068 9.708 1.00 40.00 H new ATOM 0 HB3 ALA A 584 0.182 -1.303 8.689 1.00 40.00 H new ATOM 708 N GLU A 585 -1.395 -2.811 6.875 1.00 14.02 N ATOM 709 CA GLU A 585 -2.716 -2.922 6.267 1.00 23.41 C ATOM 710 C GLU A 585 -2.842 -4.220 5.474 1.00 64.14 C ATOM 711 O GLU A 585 -3.814 -4.960 5.623 1.00 10.52 O ATOM 712 CB GLU A 585 -2.984 -1.725 5.353 1.00 41.33 C ATOM 713 CG GLU A 585 -2.610 -0.389 5.974 1.00 23.32 C ATOM 714 CD GLU A 585 -3.257 -0.175 7.328 1.00 33.33 C ATOM 715 OE1 GLU A 585 -4.412 0.301 7.365 1.00 63.25 O ATOM 716 OE2 GLU A 585 -2.611 -0.483 8.351 1.00 23.12 O ATOM 0 H GLU A 585 -0.822 -2.052 6.505 1.00 14.02 H new ATOM 0 HA GLU A 585 -3.456 -2.931 7.067 1.00 23.41 H new ATOM 0 HB2 GLU A 585 -2.425 -1.854 4.426 1.00 41.33 H new ATOM 0 HB3 GLU A 585 -4.041 -1.710 5.089 1.00 41.33 H new ATOM 0 HG2 GLU A 585 -1.527 -0.332 6.080 1.00 23.32 H new ATOM 0 HG3 GLU A 585 -2.907 0.416 5.302 1.00 23.32 H new ATOM 724 N ILE A 586 -1.852 -4.488 4.629 1.00 25.41 N ATOM 725 CA ILE A 586 -1.851 -5.696 3.813 1.00 65.21 C ATOM 726 C ILE A 586 -2.039 -6.941 4.672 1.00 64.11 C ATOM 727 O ILE A 586 -2.751 -7.871 4.291 1.00 14.42 O ATOM 728 CB ILE A 586 -0.542 -5.832 3.011 1.00 53.34 C ATOM 729 CG1 ILE A 586 -0.361 -4.630 2.082 1.00 25.12 C ATOM 730 CG2 ILE A 586 -0.543 -7.128 2.214 1.00 63.13 C ATOM 731 CD1 ILE A 586 1.087 -4.320 1.772 1.00 41.41 C ATOM 0 H ILE A 586 -1.041 -3.885 4.492 1.00 25.41 H new ATOM 0 HA ILE A 586 -2.686 -5.608 3.119 1.00 65.21 H new ATOM 0 HB ILE A 586 0.295 -5.857 3.709 1.00 53.34 H new ATOM 0 HG12 ILE A 586 -0.892 -4.819 1.149 1.00 25.12 H new ATOM 0 HG13 ILE A 586 -0.822 -3.755 2.539 1.00 25.12 H new ATOM 0 HG21 ILE A 586 0.388 -7.211 1.653 1.00 63.13 H new ATOM 0 HG22 ILE A 586 -0.632 -7.974 2.895 1.00 63.13 H new ATOM 0 HG23 ILE A 586 -1.385 -7.129 1.522 1.00 63.13 H new ATOM 0 HD11 ILE A 586 1.140 -3.457 1.109 1.00 41.41 H new ATOM 0 HD12 ILE A 586 1.618 -4.099 2.698 1.00 41.41 H new ATOM 0 HD13 ILE A 586 1.547 -5.180 1.286 1.00 41.41 H new ATOM 743 N LEU A 587 -1.396 -6.953 5.835 1.00 74.41 N ATOM 744 CA LEU A 587 -1.494 -8.083 6.751 1.00 23.33 C ATOM 745 C LEU A 587 -2.952 -8.430 7.036 1.00 4.10 C ATOM 746 O LEU A 587 -3.286 -9.585 7.299 1.00 42.32 O ATOM 747 CB LEU A 587 -0.768 -7.768 8.061 1.00 60.33 C ATOM 748 CG LEU A 587 0.719 -8.120 8.105 1.00 4.14 C ATOM 749 CD1 LEU A 587 1.429 -7.306 9.177 1.00 52.41 C ATOM 750 CD2 LEU A 587 0.908 -9.610 8.353 1.00 4.21 C ATOM 0 H LEU A 587 -0.802 -6.193 6.165 1.00 74.41 H new ATOM 0 HA LEU A 587 -1.021 -8.943 6.278 1.00 23.33 H new ATOM 0 HB2 LEU A 587 -0.875 -6.703 8.265 1.00 60.33 H new ATOM 0 HB3 LEU A 587 -1.271 -8.300 8.869 1.00 60.33 H new ATOM 0 HG LEU A 587 1.159 -7.874 7.139 1.00 4.14 H new ATOM 0 HD11 LEU A 587 2.486 -7.570 9.194 1.00 52.41 H new ATOM 0 HD12 LEU A 587 1.324 -6.244 8.957 1.00 52.41 H new ATOM 0 HD13 LEU A 587 0.986 -7.520 10.150 1.00 52.41 H new ATOM 0 HD21 LEU A 587 1.973 -9.842 8.381 1.00 4.21 H new ATOM 0 HD22 LEU A 587 0.452 -9.881 9.305 1.00 4.21 H new ATOM 0 HD23 LEU A 587 0.435 -10.175 7.550 1.00 4.21 H new