USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=5 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+ -160:sc= -0.0664 (180deg=-0.414) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 78:sc= 1.03 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 180:sc= 0 USER MOD Single : A 564 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-2.5!) USER MOD Single : A 570 MET CE :methyl -107:sc= -4.28! (180deg=-10.6!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.483 X(o=-0.48,f=-0.052) USER MOD Single : A 581 GLN : amide:sc= -2.25! C(o=-2.3!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.897 11.851 -5.613 1.00 2.12 N ATOM 107 CA LYS A 548 7.289 11.600 -5.263 1.00 22.35 C ATOM 108 C LYS A 548 7.402 10.435 -4.282 1.00 3.30 C ATOM 109 O LYS A 548 8.322 9.623 -4.374 1.00 5.22 O ATOM 110 CB LYS A 548 7.919 12.855 -4.654 1.00 21.11 C ATOM 111 CG LYS A 548 9.426 12.923 -4.824 1.00 70.32 C ATOM 112 CD LYS A 548 9.970 14.287 -4.431 1.00 43.14 C ATOM 113 CE LYS A 548 11.481 14.254 -4.255 1.00 63.21 C ATOM 114 NZ LYS A 548 11.885 13.411 -3.096 1.00 64.33 N ATOM 0 HA LYS A 548 7.825 11.338 -6.175 1.00 22.35 H new ATOM 0 HB2 LYS A 548 7.470 13.736 -5.113 1.00 21.11 H new ATOM 0 HB3 LYS A 548 7.680 12.892 -3.591 1.00 21.11 H new ATOM 0 HG2 LYS A 548 9.897 12.153 -4.214 1.00 70.32 H new ATOM 0 HG3 LYS A 548 9.686 12.711 -5.861 1.00 70.32 H new ATOM 0 HD2 LYS A 548 9.707 15.019 -5.195 1.00 43.14 H new ATOM 0 HD3 LYS A 548 9.501 14.613 -3.503 1.00 43.14 H new ATOM 0 HE2 LYS A 548 11.944 13.869 -5.163 1.00 63.21 H new ATOM 0 HE3 LYS A 548 11.853 15.269 -4.113 1.00 63.21 H new ATOM 0 HZ1 LYS A 548 12.847 13.670 -2.797 1.00 64.33 H new ATOM 0 HZ2 LYS A 548 11.224 13.565 -2.308 1.00 64.33 H new ATOM 0 HZ3 LYS A 548 11.866 12.409 -3.373 1.00 64.33 H new ATOM 128 N GLU A 549 6.461 10.361 -3.347 1.00 55.21 N ATOM 129 CA GLU A 549 6.455 9.296 -2.352 1.00 31.30 C ATOM 130 C GLU A 549 6.152 7.948 -2.999 1.00 65.34 C ATOM 131 O GLU A 549 6.966 7.025 -2.947 1.00 43.22 O ATOM 132 CB GLU A 549 5.425 9.593 -1.261 1.00 24.24 C ATOM 133 CG GLU A 549 6.044 9.901 0.093 1.00 51.42 C ATOM 134 CD GLU A 549 7.045 8.850 0.530 1.00 64.11 C ATOM 135 OE1 GLU A 549 6.620 7.837 1.123 1.00 24.42 O ATOM 136 OE2 GLU A 549 8.254 9.039 0.278 1.00 2.20 O ATOM 0 H GLU A 549 5.693 11.026 -3.258 1.00 55.21 H new ATOM 0 HA GLU A 549 7.447 9.249 -1.902 1.00 31.30 H new ATOM 0 HB2 GLU A 549 4.812 10.439 -1.572 1.00 24.24 H new ATOM 0 HB3 GLU A 549 4.758 8.737 -1.160 1.00 24.24 H new ATOM 0 HG2 GLU A 549 6.538 10.872 0.050 1.00 51.42 H new ATOM 0 HG3 GLU A 549 5.254 9.978 0.840 1.00 51.42 H new ATOM 144 N ARG A 550 4.976 7.842 -3.609 1.00 44.15 N ATOM 145 CA ARG A 550 4.564 6.607 -4.266 1.00 32.15 C ATOM 146 C ARG A 550 5.638 6.122 -5.235 1.00 3.22 C ATOM 147 O ARG A 550 5.862 4.921 -5.379 1.00 22.23 O ATOM 148 CB ARG A 550 3.245 6.816 -5.011 1.00 63.32 C ATOM 149 CG ARG A 550 2.743 5.570 -5.723 1.00 22.34 C ATOM 150 CD ARG A 550 1.225 5.560 -5.823 1.00 63.55 C ATOM 151 NE ARG A 550 0.717 6.731 -6.531 1.00 73.14 N ATOM 152 CZ ARG A 550 -0.576 7.015 -6.651 1.00 62.42 C ATOM 153 NH1 ARG A 550 -1.485 6.214 -6.111 1.00 22.12 N ATOM 154 NH2 ARG A 550 -0.960 8.099 -7.310 1.00 14.51 N ATOM 0 H ARG A 550 4.292 8.596 -3.662 1.00 44.15 H new ATOM 0 HA ARG A 550 4.422 5.846 -3.498 1.00 32.15 H new ATOM 0 HB2 ARG A 550 2.487 7.150 -4.303 1.00 63.32 H new ATOM 0 HB3 ARG A 550 3.373 7.615 -5.741 1.00 63.32 H new ATOM 0 HG2 ARG A 550 3.175 5.522 -6.723 1.00 22.34 H new ATOM 0 HG3 ARG A 550 3.079 4.683 -5.187 1.00 22.34 H new ATOM 0 HD2 ARG A 550 0.901 4.656 -6.339 1.00 63.55 H new ATOM 0 HD3 ARG A 550 0.796 5.527 -4.822 1.00 63.55 H new ATOM 0 HE ARG A 550 1.391 7.366 -6.957 1.00 73.14 H new ATOM 0 HH11 ARG A 550 -1.192 5.379 -5.603 1.00 22.12 H new ATOM 0 HH12 ARG A 550 -2.477 6.433 -6.204 1.00 22.12 H new ATOM 0 HH21 ARG A 550 -0.263 8.717 -7.726 1.00 14.51 H new ATOM 0 HH22 ARG A 550 -1.953 8.316 -7.401 1.00 14.51 H new ATOM 168 N ALA A 551 6.298 7.065 -5.898 1.00 41.32 N ATOM 169 CA ALA A 551 7.349 6.735 -6.853 1.00 24.20 C ATOM 170 C ALA A 551 8.392 5.816 -6.225 1.00 34.11 C ATOM 171 O ALA A 551 8.628 4.709 -6.707 1.00 40.21 O ATOM 172 CB ALA A 551 8.007 8.004 -7.374 1.00 71.23 C ATOM 0 H ALA A 551 6.124 8.064 -5.792 1.00 41.32 H new ATOM 0 HA ALA A 551 6.892 6.206 -7.690 1.00 24.20 H new ATOM 0 HB1 ALA A 551 8.790 7.742 -8.086 1.00 71.23 H new ATOM 0 HB2 ALA A 551 7.260 8.625 -7.868 1.00 71.23 H new ATOM 0 HB3 ALA A 551 8.444 8.556 -6.541 1.00 71.23 H new ATOM 178 N GLY A 552 9.014 6.283 -5.147 1.00 1.51 N ATOM 179 CA GLY A 552 10.025 5.490 -4.472 1.00 0.44 C ATOM 180 C GLY A 552 9.427 4.363 -3.655 1.00 72.13 C ATOM 181 O GLY A 552 9.896 3.226 -3.716 1.00 32.05 O ATOM 0 H GLY A 552 8.836 7.196 -4.729 1.00 1.51 H new ATOM 0 HA2 GLY A 552 10.710 5.075 -5.211 1.00 0.44 H new ATOM 0 HA3 GLY A 552 10.613 6.135 -3.819 1.00 0.44 H new ATOM 185 N VAL A 553 8.388 4.676 -2.887 1.00 4.32 N ATOM 186 CA VAL A 553 7.726 3.681 -2.053 1.00 34.33 C ATOM 187 C VAL A 553 7.339 2.451 -2.868 1.00 31.00 C ATOM 188 O VAL A 553 7.730 1.330 -2.543 1.00 12.35 O ATOM 189 CB VAL A 553 6.464 4.258 -1.384 1.00 63.15 C ATOM 190 CG1 VAL A 553 5.756 3.188 -0.566 1.00 4.42 C ATOM 191 CG2 VAL A 553 6.822 5.455 -0.516 1.00 73.04 C ATOM 0 H VAL A 553 7.987 5.612 -2.826 1.00 4.32 H new ATOM 0 HA VAL A 553 8.438 3.392 -1.280 1.00 34.33 H new ATOM 0 HB VAL A 553 5.782 4.595 -2.164 1.00 63.15 H new ATOM 0 HG11 VAL A 553 4.867 3.614 -0.101 1.00 4.42 H new ATOM 0 HG12 VAL A 553 5.465 2.365 -1.218 1.00 4.42 H new ATOM 0 HG13 VAL A 553 6.428 2.818 0.208 1.00 4.42 H new ATOM 0 HG21 VAL A 553 5.919 5.850 -0.051 1.00 73.04 H new ATOM 0 HG22 VAL A 553 7.524 5.146 0.259 1.00 73.04 H new ATOM 0 HG23 VAL A 553 7.280 6.228 -1.133 1.00 73.04 H new ATOM 201 N TYR A 554 6.569 2.670 -3.928 1.00 41.11 N ATOM 202 CA TYR A 554 6.127 1.580 -4.789 1.00 24.30 C ATOM 203 C TYR A 554 7.309 0.726 -5.237 1.00 25.10 C ATOM 204 O TYR A 554 7.214 -0.500 -5.310 1.00 1.32 O ATOM 205 CB TYR A 554 5.391 2.133 -6.011 1.00 71.31 C ATOM 206 CG TYR A 554 4.973 1.068 -6.999 1.00 73.11 C ATOM 207 CD1 TYR A 554 3.746 0.427 -6.881 1.00 54.25 C ATOM 208 CD2 TYR A 554 5.805 0.702 -8.050 1.00 0.12 C ATOM 209 CE1 TYR A 554 3.360 -0.547 -7.782 1.00 51.51 C ATOM 210 CE2 TYR A 554 5.427 -0.269 -8.956 1.00 74.31 C ATOM 211 CZ TYR A 554 4.203 -0.892 -8.817 1.00 45.21 C ATOM 212 OH TYR A 554 3.823 -1.861 -9.717 1.00 13.23 O ATOM 0 H TYR A 554 6.238 3.592 -4.211 1.00 41.11 H new ATOM 0 HA TYR A 554 5.445 0.952 -4.216 1.00 24.30 H new ATOM 0 HB2 TYR A 554 4.506 2.675 -5.677 1.00 71.31 H new ATOM 0 HB3 TYR A 554 6.034 2.854 -6.517 1.00 71.31 H new ATOM 0 HD1 TYR A 554 3.083 0.694 -6.072 1.00 54.25 H new ATOM 0 HD2 TYR A 554 6.764 1.186 -8.160 1.00 0.12 H new ATOM 0 HE1 TYR A 554 2.403 -1.036 -7.676 1.00 51.51 H new ATOM 0 HE2 TYR A 554 6.085 -0.539 -9.769 1.00 74.31 H new ATOM 0 HH TYR A 554 4.530 -1.983 -10.384 1.00 13.23 H new ATOM 222 N THR A 555 8.426 1.383 -5.537 1.00 71.40 N ATOM 223 CA THR A 555 9.627 0.687 -5.979 1.00 63.41 C ATOM 224 C THR A 555 10.047 -0.378 -4.972 1.00 1.33 C ATOM 225 O THR A 555 10.387 -1.501 -5.344 1.00 64.34 O ATOM 226 CB THR A 555 10.798 1.665 -6.193 1.00 13.21 C ATOM 227 OG1 THR A 555 10.362 2.786 -6.969 1.00 51.31 O ATOM 228 CG2 THR A 555 11.958 0.976 -6.894 1.00 51.42 C ATOM 0 H THR A 555 8.523 2.397 -5.481 1.00 71.40 H new ATOM 0 HA THR A 555 9.384 0.210 -6.929 1.00 63.41 H new ATOM 0 HB THR A 555 11.139 2.009 -5.217 1.00 13.21 H new ATOM 0 HG1 THR A 555 9.863 3.406 -6.397 1.00 51.31 H new ATOM 0 HG21 THR A 555 12.772 1.687 -7.034 1.00 51.42 H new ATOM 0 HG22 THR A 555 12.306 0.140 -6.286 1.00 51.42 H new ATOM 0 HG23 THR A 555 11.628 0.606 -7.865 1.00 51.42 H new ATOM 236 N LYS A 556 10.022 -0.018 -3.693 1.00 12.02 N ATOM 237 CA LYS A 556 10.398 -0.943 -2.630 1.00 51.31 C ATOM 238 C LYS A 556 9.278 -1.940 -2.354 1.00 73.50 C ATOM 239 O LYS A 556 9.531 -3.107 -2.053 1.00 2.03 O ATOM 240 CB LYS A 556 10.734 -0.172 -1.351 1.00 62.45 C ATOM 241 CG LYS A 556 12.218 0.103 -1.180 1.00 22.32 C ATOM 242 CD LYS A 556 12.649 1.339 -1.950 1.00 53.54 C ATOM 243 CE LYS A 556 14.118 1.657 -1.718 1.00 4.42 C ATOM 244 NZ LYS A 556 14.666 2.554 -2.774 1.00 32.41 N ATOM 0 H LYS A 556 9.745 0.908 -3.367 1.00 12.02 H new ATOM 0 HA LYS A 556 11.279 -1.495 -2.958 1.00 51.31 H new ATOM 0 HB2 LYS A 556 10.195 0.776 -1.356 1.00 62.45 H new ATOM 0 HB3 LYS A 556 10.376 -0.738 -0.491 1.00 62.45 H new ATOM 0 HG2 LYS A 556 12.445 0.235 -0.122 1.00 22.32 H new ATOM 0 HG3 LYS A 556 12.790 -0.759 -1.524 1.00 22.32 H new ATOM 0 HD2 LYS A 556 12.473 1.185 -3.015 1.00 53.54 H new ATOM 0 HD3 LYS A 556 12.039 2.190 -1.645 1.00 53.54 H new ATOM 0 HE2 LYS A 556 14.238 2.129 -0.743 1.00 4.42 H new ATOM 0 HE3 LYS A 556 14.691 0.730 -1.696 1.00 4.42 H new ATOM 0 HZ1 LYS A 556 15.669 2.747 -2.580 1.00 32.41 H new ATOM 0 HZ2 LYS A 556 14.575 2.093 -3.702 1.00 32.41 H new ATOM 0 HZ3 LYS A 556 14.136 3.449 -2.779 1.00 32.41 H new ATOM 258 N LEU A 557 8.038 -1.476 -2.462 1.00 10.43 N ATOM 259 CA LEU A 557 6.877 -2.327 -2.225 1.00 62.43 C ATOM 260 C LEU A 557 6.912 -3.556 -3.129 1.00 11.12 C ATOM 261 O LEU A 557 6.354 -4.602 -2.792 1.00 63.25 O ATOM 262 CB LEU A 557 5.586 -1.542 -2.463 1.00 22.54 C ATOM 263 CG LEU A 557 5.017 -0.804 -1.250 1.00 24.52 C ATOM 264 CD1 LEU A 557 3.902 0.138 -1.674 1.00 40.40 C ATOM 265 CD2 LEU A 557 4.514 -1.796 -0.211 1.00 12.23 C ATOM 0 H LEU A 557 7.810 -0.514 -2.713 1.00 10.43 H new ATOM 0 HA LEU A 557 6.906 -2.659 -1.187 1.00 62.43 H new ATOM 0 HB2 LEU A 557 5.767 -0.814 -3.254 1.00 22.54 H new ATOM 0 HB3 LEU A 557 4.827 -2.232 -2.832 1.00 22.54 H new ATOM 0 HG LEU A 557 5.814 -0.211 -0.801 1.00 24.52 H new ATOM 0 HD11 LEU A 557 3.509 0.654 -0.798 1.00 40.40 H new ATOM 0 HD12 LEU A 557 4.293 0.869 -2.381 1.00 40.40 H new ATOM 0 HD13 LEU A 557 3.103 -0.433 -2.147 1.00 40.40 H new ATOM 0 HD21 LEU A 557 4.113 -1.254 0.645 1.00 12.23 H new ATOM 0 HD22 LEU A 557 3.731 -2.415 -0.648 1.00 12.23 H new ATOM 0 HD23 LEU A 557 5.338 -2.430 0.115 1.00 12.23 H new ATOM 277 N CYS A 558 7.570 -3.423 -4.274 1.00 43.11 N ATOM 278 CA CYS A 558 7.679 -4.524 -5.226 1.00 43.42 C ATOM 279 C CYS A 558 8.560 -5.638 -4.670 1.00 33.10 C ATOM 280 O CYS A 558 8.467 -6.788 -5.098 1.00 11.01 O ATOM 281 CB CYS A 558 8.248 -4.022 -6.554 1.00 62.51 C ATOM 282 SG CYS A 558 7.028 -3.227 -7.627 1.00 12.03 S ATOM 0 H CYS A 558 8.036 -2.564 -4.567 1.00 43.11 H new ATOM 0 HA CYS A 558 6.680 -4.926 -5.396 1.00 43.42 H new ATOM 0 HB2 CYS A 558 9.051 -3.314 -6.348 1.00 62.51 H new ATOM 0 HB3 CYS A 558 8.692 -4.862 -7.087 1.00 62.51 H new ATOM 0 HG CYS A 558 7.605 -2.835 -8.724 1.00 12.03 H new ATOM 288 N GLY A 559 9.415 -5.288 -3.715 1.00 70.50 N ATOM 289 CA GLY A 559 10.302 -6.271 -3.117 1.00 12.22 C ATOM 290 C GLY A 559 9.803 -6.758 -1.771 1.00 24.21 C ATOM 291 O GLY A 559 10.400 -7.649 -1.166 1.00 2.20 O ATOM 0 H GLY A 559 9.510 -4.343 -3.344 1.00 70.50 H new ATOM 0 HA2 GLY A 559 10.406 -7.121 -3.792 1.00 12.22 H new ATOM 0 HA3 GLY A 559 11.294 -5.836 -2.998 1.00 12.22 H new ATOM 295 N VAL A 560 8.707 -6.173 -1.300 1.00 35.11 N ATOM 296 CA VAL A 560 8.129 -6.553 -0.016 1.00 50.52 C ATOM 297 C VAL A 560 6.769 -7.217 -0.202 1.00 31.31 C ATOM 298 O VAL A 560 6.335 -8.010 0.634 1.00 3.13 O ATOM 299 CB VAL A 560 7.969 -5.333 0.910 1.00 45.53 C ATOM 300 CG1 VAL A 560 7.579 -5.775 2.312 1.00 1.44 C ATOM 301 CG2 VAL A 560 9.251 -4.514 0.937 1.00 3.53 C ATOM 0 H VAL A 560 8.201 -5.434 -1.788 1.00 35.11 H new ATOM 0 HA VAL A 560 8.817 -7.262 0.444 1.00 50.52 H new ATOM 0 HB VAL A 560 7.170 -4.703 0.519 1.00 45.53 H new ATOM 0 HG11 VAL A 560 7.470 -4.900 2.952 1.00 1.44 H new ATOM 0 HG12 VAL A 560 6.633 -6.316 2.273 1.00 1.44 H new ATOM 0 HG13 VAL A 560 8.353 -6.427 2.717 1.00 1.44 H new ATOM 0 HG21 VAL A 560 9.121 -3.656 1.596 1.00 3.53 H new ATOM 0 HG22 VAL A 560 10.070 -5.132 1.304 1.00 3.53 H new ATOM 0 HG23 VAL A 560 9.482 -4.166 -0.070 1.00 3.53 H new ATOM 311 N PHE A 561 6.101 -6.890 -1.303 1.00 4.41 N ATOM 312 CA PHE A 561 4.790 -7.455 -1.598 1.00 21.34 C ATOM 313 C PHE A 561 4.495 -7.392 -3.094 1.00 13.13 C ATOM 314 O PHE A 561 5.092 -6.613 -3.838 1.00 31.11 O ATOM 315 CB PHE A 561 3.703 -6.711 -0.820 1.00 1.52 C ATOM 316 CG PHE A 561 3.571 -7.160 0.607 1.00 24.41 C ATOM 317 CD1 PHE A 561 2.906 -8.336 0.918 1.00 51.32 C ATOM 318 CD2 PHE A 561 4.114 -6.410 1.637 1.00 51.33 C ATOM 319 CE1 PHE A 561 2.783 -8.753 2.230 1.00 44.25 C ATOM 320 CE2 PHE A 561 3.995 -6.822 2.950 1.00 12.04 C ATOM 321 CZ PHE A 561 3.328 -7.995 3.247 1.00 2.14 C ATOM 0 H PHE A 561 6.446 -6.236 -2.006 1.00 4.41 H new ATOM 0 HA PHE A 561 4.795 -8.501 -1.290 1.00 21.34 H new ATOM 0 HB2 PHE A 561 3.922 -5.643 -0.837 1.00 1.52 H new ATOM 0 HB3 PHE A 561 2.747 -6.849 -1.325 1.00 1.52 H new ATOM 0 HD1 PHE A 561 2.479 -8.933 0.126 1.00 51.32 H new ATOM 0 HD2 PHE A 561 4.637 -5.492 1.411 1.00 51.33 H new ATOM 0 HE1 PHE A 561 2.261 -9.670 2.459 1.00 44.25 H new ATOM 0 HE2 PHE A 561 4.423 -6.228 3.744 1.00 12.04 H new ATOM 0 HZ PHE A 561 3.233 -8.318 4.273 1.00 2.14 H new ATOM 331 N PRO A 562 3.551 -8.231 -3.546 1.00 61.25 N ATOM 332 CA PRO A 562 3.154 -8.290 -4.956 1.00 25.33 C ATOM 333 C PRO A 562 2.396 -7.044 -5.397 1.00 61.14 C ATOM 334 O PRO A 562 1.980 -6.220 -4.583 1.00 44.31 O ATOM 335 CB PRO A 562 2.245 -9.520 -5.017 1.00 11.33 C ATOM 336 CG PRO A 562 1.708 -9.663 -3.634 1.00 44.13 C ATOM 337 CD PRO A 562 2.799 -9.187 -2.715 1.00 54.34 C ATOM 0 HA PRO A 562 4.016 -8.347 -5.621 1.00 25.33 H new ATOM 0 HB2 PRO A 562 1.442 -9.383 -5.741 1.00 11.33 H new ATOM 0 HB3 PRO A 562 2.800 -10.408 -5.320 1.00 11.33 H new ATOM 0 HG2 PRO A 562 0.802 -9.071 -3.504 1.00 44.13 H new ATOM 0 HG3 PRO A 562 1.444 -10.699 -3.423 1.00 44.13 H new ATOM 0 HD2 PRO A 562 2.393 -8.711 -1.822 1.00 54.34 H new ATOM 0 HD3 PRO A 562 3.429 -10.010 -2.379 1.00 54.34 H new ATOM 345 N PRO A 563 2.210 -6.901 -6.718 1.00 55.32 N ATOM 346 CA PRO A 563 1.498 -5.757 -7.297 1.00 71.12 C ATOM 347 C PRO A 563 0.005 -5.787 -6.991 1.00 11.24 C ATOM 348 O PRO A 563 -0.583 -4.771 -6.616 1.00 45.44 O ATOM 349 CB PRO A 563 1.738 -5.914 -8.801 1.00 63.10 C ATOM 350 CG PRO A 563 1.983 -7.371 -8.994 1.00 54.45 C ATOM 351 CD PRO A 563 2.677 -7.844 -7.747 1.00 11.31 C ATOM 0 HA PRO A 563 1.852 -4.810 -6.891 1.00 71.12 H new ATOM 0 HB2 PRO A 563 0.876 -5.578 -9.377 1.00 63.10 H new ATOM 0 HB3 PRO A 563 2.592 -5.322 -9.130 1.00 63.10 H new ATOM 0 HG2 PRO A 563 1.046 -7.907 -9.146 1.00 54.45 H new ATOM 0 HG3 PRO A 563 2.599 -7.550 -9.875 1.00 54.45 H new ATOM 0 HD2 PRO A 563 2.408 -8.871 -7.502 1.00 11.31 H new ATOM 0 HD3 PRO A 563 3.761 -7.816 -7.855 1.00 11.31 H new ATOM 359 N HIS A 564 -0.604 -6.957 -7.150 1.00 32.12 N ATOM 360 CA HIS A 564 -2.030 -7.119 -6.888 1.00 23.32 C ATOM 361 C HIS A 564 -2.377 -6.668 -5.473 1.00 1.53 C ATOM 362 O HIS A 564 -3.514 -6.281 -5.194 1.00 65.45 O ATOM 363 CB HIS A 564 -2.445 -8.577 -7.087 1.00 42.44 C ATOM 364 CG HIS A 564 -2.280 -9.419 -5.860 1.00 61.12 C ATOM 365 ND1 HIS A 564 -1.114 -10.091 -5.560 1.00 23.23 N ATOM 366 CD2 HIS A 564 -3.142 -9.696 -4.854 1.00 43.51 C ATOM 367 CE1 HIS A 564 -1.266 -10.746 -4.423 1.00 14.34 C ATOM 368 NE2 HIS A 564 -2.489 -10.522 -3.973 1.00 45.05 N ATOM 0 H HIS A 564 -0.133 -7.807 -7.459 1.00 32.12 H new ATOM 0 HA HIS A 564 -2.577 -6.494 -7.594 1.00 23.32 H new ATOM 0 HB2 HIS A 564 -3.488 -8.610 -7.403 1.00 42.44 H new ATOM 0 HB3 HIS A 564 -1.854 -9.007 -7.895 1.00 42.44 H new ATOM 0 HD2 HIS A 564 -4.155 -9.334 -4.761 1.00 43.51 H new ATOM 0 HE1 HIS A 564 -0.519 -11.360 -3.943 1.00 14.34 H new ATOM 0 HE2 HIS A 564 -2.883 -10.901 -3.112 1.00 45.05 H new ATOM 377 N LEU A 565 -1.393 -6.720 -4.582 1.00 13.53 N ATOM 378 CA LEU A 565 -1.594 -6.317 -3.195 1.00 32.45 C ATOM 379 C LEU A 565 -1.461 -4.806 -3.041 1.00 43.13 C ATOM 380 O LEU A 565 -2.403 -4.126 -2.635 1.00 34.42 O ATOM 381 CB LEU A 565 -0.587 -7.024 -2.287 1.00 21.42 C ATOM 382 CG LEU A 565 -1.070 -8.314 -1.624 1.00 35.34 C ATOM 383 CD1 LEU A 565 0.031 -8.920 -0.767 1.00 14.34 C ATOM 384 CD2 LEU A 565 -2.314 -8.050 -0.788 1.00 71.10 C ATOM 0 H LEU A 565 -0.448 -7.038 -4.796 1.00 13.53 H new ATOM 0 HA LEU A 565 -2.604 -6.605 -2.902 1.00 32.45 H new ATOM 0 HB2 LEU A 565 0.303 -7.252 -2.874 1.00 21.42 H new ATOM 0 HB3 LEU A 565 -0.283 -6.329 -1.504 1.00 21.42 H new ATOM 0 HG LEU A 565 -1.326 -9.028 -2.407 1.00 35.34 H new ATOM 0 HD11 LEU A 565 -0.332 -9.837 -0.304 1.00 14.34 H new ATOM 0 HD12 LEU A 565 0.895 -9.146 -1.392 1.00 14.34 H new ATOM 0 HD13 LEU A 565 0.320 -8.211 0.009 1.00 14.34 H new ATOM 0 HD21 LEU A 565 -2.644 -8.979 -0.323 1.00 71.10 H new ATOM 0 HD22 LEU A 565 -2.083 -7.319 -0.013 1.00 71.10 H new ATOM 0 HD23 LEU A 565 -3.107 -7.663 -1.428 1.00 71.10 H new ATOM 396 N VAL A 566 -0.283 -4.284 -3.372 1.00 53.04 N ATOM 397 CA VAL A 566 -0.028 -2.852 -3.275 1.00 3.33 C ATOM 398 C VAL A 566 -1.058 -2.054 -4.064 1.00 53.11 C ATOM 399 O VAL A 566 -1.630 -1.089 -3.558 1.00 72.42 O ATOM 400 CB VAL A 566 1.381 -2.498 -3.786 1.00 43.22 C ATOM 401 CG1 VAL A 566 1.618 -0.997 -3.705 1.00 74.20 C ATOM 402 CG2 VAL A 566 2.440 -3.256 -3.001 1.00 33.53 C ATOM 0 H VAL A 566 0.509 -4.832 -3.709 1.00 53.04 H new ATOM 0 HA VAL A 566 -0.101 -2.589 -2.220 1.00 3.33 H new ATOM 0 HB VAL A 566 1.454 -2.797 -4.832 1.00 43.22 H new ATOM 0 HG11 VAL A 566 2.619 -0.766 -4.070 1.00 74.20 H new ATOM 0 HG12 VAL A 566 0.880 -0.479 -4.317 1.00 74.20 H new ATOM 0 HG13 VAL A 566 1.525 -0.669 -2.670 1.00 74.20 H new ATOM 0 HG21 VAL A 566 3.429 -2.993 -3.376 1.00 33.53 H new ATOM 0 HG22 VAL A 566 2.370 -2.991 -1.946 1.00 33.53 H new ATOM 0 HG23 VAL A 566 2.281 -4.328 -3.117 1.00 33.53 H new ATOM 412 N GLU A 567 -1.292 -2.464 -5.307 1.00 61.42 N ATOM 413 CA GLU A 567 -2.254 -1.787 -6.167 1.00 14.15 C ATOM 414 C GLU A 567 -3.619 -1.695 -5.489 1.00 53.41 C ATOM 415 O GLU A 567 -4.373 -0.749 -5.715 1.00 33.23 O ATOM 416 CB GLU A 567 -2.386 -2.522 -7.502 1.00 64.24 C ATOM 417 CG GLU A 567 -1.195 -2.325 -8.425 1.00 42.41 C ATOM 418 CD GLU A 567 -1.379 -3.002 -9.769 1.00 53.44 C ATOM 419 OE1 GLU A 567 -0.380 -3.512 -10.318 1.00 31.51 O ATOM 420 OE2 GLU A 567 -2.522 -3.021 -10.273 1.00 1.40 O ATOM 0 H GLU A 567 -0.828 -3.262 -5.740 1.00 61.42 H new ATOM 0 HA GLU A 567 -1.889 -0.777 -6.351 1.00 14.15 H new ATOM 0 HB2 GLU A 567 -2.514 -3.587 -7.310 1.00 64.24 H new ATOM 0 HB3 GLU A 567 -3.288 -2.179 -8.008 1.00 64.24 H new ATOM 0 HG2 GLU A 567 -1.032 -1.258 -8.579 1.00 42.41 H new ATOM 0 HG3 GLU A 567 -0.299 -2.718 -7.944 1.00 42.41 H new ATOM 428 N ALA A 568 -3.928 -2.685 -4.657 1.00 1.23 N ATOM 429 CA ALA A 568 -5.199 -2.715 -3.945 1.00 60.44 C ATOM 430 C ALA A 568 -5.140 -1.869 -2.678 1.00 44.31 C ATOM 431 O ALA A 568 -5.916 -0.928 -2.511 1.00 71.42 O ATOM 432 CB ALA A 568 -5.580 -4.149 -3.606 1.00 51.04 C ATOM 0 H ALA A 568 -3.315 -3.476 -4.460 1.00 1.23 H new ATOM 0 HA ALA A 568 -5.962 -2.291 -4.598 1.00 60.44 H new ATOM 0 HB1 ALA A 568 -6.531 -4.157 -3.074 1.00 51.04 H new ATOM 0 HB2 ALA A 568 -5.673 -4.728 -4.525 1.00 51.04 H new ATOM 0 HB3 ALA A 568 -4.809 -4.591 -2.976 1.00 51.04 H new ATOM 438 N VAL A 569 -4.213 -2.208 -1.788 1.00 23.31 N ATOM 439 CA VAL A 569 -4.052 -1.479 -0.536 1.00 61.51 C ATOM 440 C VAL A 569 -3.902 0.017 -0.787 1.00 33.31 C ATOM 441 O VAL A 569 -4.452 0.838 -0.053 1.00 23.24 O ATOM 442 CB VAL A 569 -2.828 -1.981 0.253 1.00 1.13 C ATOM 443 CG1 VAL A 569 -2.760 -1.312 1.617 1.00 32.04 C ATOM 444 CG2 VAL A 569 -2.870 -3.495 0.394 1.00 60.41 C ATOM 0 H VAL A 569 -3.562 -2.983 -1.911 1.00 23.31 H new ATOM 0 HA VAL A 569 -4.952 -1.658 0.052 1.00 61.51 H new ATOM 0 HB VAL A 569 -1.927 -1.715 -0.300 1.00 1.13 H new ATOM 0 HG11 VAL A 569 -1.889 -1.679 2.159 1.00 32.04 H new ATOM 0 HG12 VAL A 569 -2.679 -0.233 1.489 1.00 32.04 H new ATOM 0 HG13 VAL A 569 -3.663 -1.544 2.181 1.00 32.04 H new ATOM 0 HG21 VAL A 569 -1.998 -3.833 0.954 1.00 60.41 H new ATOM 0 HG22 VAL A 569 -3.777 -3.786 0.924 1.00 60.41 H new ATOM 0 HG23 VAL A 569 -2.866 -3.953 -0.595 1.00 60.41 H new ATOM 454 N MET A 570 -3.154 0.365 -1.829 1.00 35.11 N ATOM 455 CA MET A 570 -2.934 1.763 -2.178 1.00 50.33 C ATOM 456 C MET A 570 -4.260 2.484 -2.400 1.00 54.21 C ATOM 457 O MET A 570 -4.356 3.697 -2.219 1.00 2.50 O ATOM 458 CB MET A 570 -2.067 1.867 -3.434 1.00 32.22 C ATOM 459 CG MET A 570 -0.577 1.766 -3.154 1.00 0.45 C ATOM 460 SD MET A 570 0.424 2.570 -4.420 1.00 65.13 S ATOM 461 CE MET A 570 1.918 2.925 -3.497 1.00 74.42 C ATOM 0 H MET A 570 -2.690 -0.302 -2.446 1.00 35.11 H new ATOM 0 HA MET A 570 -2.416 2.241 -1.347 1.00 50.33 H new ATOM 0 HB2 MET A 570 -2.352 1.077 -4.129 1.00 32.22 H new ATOM 0 HB3 MET A 570 -2.272 2.816 -3.929 1.00 32.22 H new ATOM 0 HG2 MET A 570 -0.362 2.217 -2.185 1.00 0.45 H new ATOM 0 HG3 MET A 570 -0.294 0.715 -3.086 1.00 0.45 H new ATOM 0 HE1 MET A 570 1.974 3.994 -3.292 1.00 74.42 H new ATOM 0 HE2 MET A 570 1.903 2.375 -2.556 1.00 74.42 H new ATOM 0 HE3 MET A 570 2.787 2.622 -4.081 1.00 74.42 H new ATOM 471 N ARG A 571 -5.280 1.728 -2.796 1.00 31.05 N ATOM 472 CA ARG A 571 -6.600 2.296 -3.044 1.00 23.03 C ATOM 473 C ARG A 571 -7.252 2.746 -1.740 1.00 33.13 C ATOM 474 O ARG A 571 -8.204 3.527 -1.748 1.00 31.11 O ATOM 475 CB ARG A 571 -7.494 1.273 -3.748 1.00 43.33 C ATOM 476 CG ARG A 571 -8.738 1.881 -4.375 1.00 51.44 C ATOM 477 CD ARG A 571 -9.936 1.782 -3.444 1.00 13.31 C ATOM 478 NE ARG A 571 -10.868 2.892 -3.631 1.00 4.12 N ATOM 479 CZ ARG A 571 -11.767 2.939 -4.607 1.00 33.15 C ATOM 480 NH1 ARG A 571 -11.858 1.944 -5.478 1.00 52.14 N ATOM 481 NH2 ARG A 571 -12.580 3.983 -4.711 1.00 2.21 N ATOM 0 H ARG A 571 -5.217 0.722 -2.952 1.00 31.05 H new ATOM 0 HA ARG A 571 -6.479 3.167 -3.688 1.00 23.03 H new ATOM 0 HB2 ARG A 571 -6.916 0.770 -4.523 1.00 43.33 H new ATOM 0 HB3 ARG A 571 -7.795 0.511 -3.029 1.00 43.33 H new ATOM 0 HG2 ARG A 571 -8.550 2.927 -4.618 1.00 51.44 H new ATOM 0 HG3 ARG A 571 -8.961 1.371 -5.312 1.00 51.44 H new ATOM 0 HD2 ARG A 571 -10.455 0.840 -3.620 1.00 13.31 H new ATOM 0 HD3 ARG A 571 -9.591 1.768 -2.410 1.00 13.31 H new ATOM 0 HE ARG A 571 -10.826 3.673 -2.976 1.00 4.12 H new ATOM 0 HH11 ARG A 571 -11.236 1.139 -5.400 1.00 52.14 H new ATOM 0 HH12 ARG A 571 -12.550 1.983 -6.227 1.00 52.14 H new ATOM 0 HH21 ARG A 571 -12.514 4.749 -4.041 1.00 2.21 H new ATOM 0 HH22 ARG A 571 -13.271 4.019 -5.461 1.00 2.21 H new ATOM 495 N ARG A 572 -6.736 2.246 -0.622 1.00 2.11 N ATOM 496 CA ARG A 572 -7.269 2.595 0.689 1.00 4.12 C ATOM 497 C ARG A 572 -6.577 3.837 1.244 1.00 33.23 C ATOM 498 O ARG A 572 -7.209 4.676 1.888 1.00 3.35 O ATOM 499 CB ARG A 572 -7.098 1.426 1.661 1.00 43.41 C ATOM 500 CG ARG A 572 -7.827 1.619 2.980 1.00 43.21 C ATOM 501 CD ARG A 572 -7.715 0.386 3.864 1.00 73.13 C ATOM 502 NE ARG A 572 -8.473 -0.741 3.327 1.00 25.34 N ATOM 503 CZ ARG A 572 -9.798 -0.821 3.365 1.00 52.12 C ATOM 504 NH1 ARG A 572 -10.509 0.157 3.910 1.00 61.14 N ATOM 505 NH2 ARG A 572 -10.416 -1.879 2.856 1.00 44.01 N ATOM 0 H ARG A 572 -5.949 1.598 -0.598 1.00 2.11 H new ATOM 0 HA ARG A 572 -8.331 2.812 0.575 1.00 4.12 H new ATOM 0 HB2 ARG A 572 -7.459 0.514 1.186 1.00 43.41 H new ATOM 0 HB3 ARG A 572 -6.036 1.283 1.860 1.00 43.41 H new ATOM 0 HG2 ARG A 572 -7.414 2.482 3.503 1.00 43.21 H new ATOM 0 HG3 ARG A 572 -8.878 1.836 2.788 1.00 43.21 H new ATOM 0 HD2 ARG A 572 -6.667 0.104 3.962 1.00 73.13 H new ATOM 0 HD3 ARG A 572 -8.077 0.623 4.865 1.00 73.13 H new ATOM 0 HE ARG A 572 -7.956 -1.509 2.899 1.00 25.34 H new ATOM 0 HH11 ARG A 572 -10.038 0.973 4.301 1.00 61.14 H new ATOM 0 HH12 ARG A 572 -11.527 0.093 3.938 1.00 61.14 H new ATOM 0 HH21 ARG A 572 -9.873 -2.633 2.435 1.00 44.01 H new ATOM 0 HH22 ARG A 572 -11.434 -1.939 2.886 1.00 44.01 H new ATOM 519 N PHE A 573 -5.278 3.948 0.991 1.00 31.21 N ATOM 520 CA PHE A 573 -4.500 5.086 1.466 1.00 31.24 C ATOM 521 C PHE A 573 -4.014 5.939 0.298 1.00 62.43 C ATOM 522 O PHE A 573 -2.840 5.915 -0.074 1.00 42.24 O ATOM 523 CB PHE A 573 -3.306 4.605 2.293 1.00 21.32 C ATOM 524 CG PHE A 573 -3.699 3.910 3.566 1.00 40.54 C ATOM 525 CD1 PHE A 573 -4.237 2.634 3.536 1.00 22.12 C ATOM 526 CD2 PHE A 573 -3.532 4.535 4.792 1.00 71.32 C ATOM 527 CE1 PHE A 573 -4.600 1.991 4.705 1.00 45.02 C ATOM 528 CE2 PHE A 573 -3.893 3.897 5.964 1.00 45.41 C ATOM 529 CZ PHE A 573 -4.427 2.625 5.920 1.00 35.53 C ATOM 0 H PHE A 573 -4.741 3.263 0.459 1.00 31.21 H new ATOM 0 HA PHE A 573 -5.146 5.698 2.095 1.00 31.24 H new ATOM 0 HB2 PHE A 573 -2.705 3.926 1.688 1.00 21.32 H new ATOM 0 HB3 PHE A 573 -2.674 5.460 2.535 1.00 21.32 H new ATOM 0 HD1 PHE A 573 -4.375 2.135 2.588 1.00 22.12 H new ATOM 0 HD2 PHE A 573 -3.116 5.531 4.832 1.00 71.32 H new ATOM 0 HE1 PHE A 573 -5.018 0.996 4.668 1.00 45.02 H new ATOM 0 HE2 PHE A 573 -3.757 4.394 6.913 1.00 45.41 H new ATOM 0 HZ PHE A 573 -4.709 2.126 6.835 1.00 35.53 H new ATOM 539 N PRO A 574 -4.937 6.709 -0.296 1.00 2.42 N ATOM 540 CA PRO A 574 -4.626 7.584 -1.430 1.00 52.50 C ATOM 541 C PRO A 574 -3.754 8.768 -1.028 1.00 24.13 C ATOM 542 O PRO A 574 -3.201 9.461 -1.881 1.00 43.44 O ATOM 543 CB PRO A 574 -6.003 8.067 -1.892 1.00 55.13 C ATOM 544 CG PRO A 574 -6.866 7.968 -0.682 1.00 3.44 C ATOM 545 CD PRO A 574 -6.354 6.788 0.095 1.00 22.44 C ATOM 0 HA PRO A 574 -4.059 7.064 -2.202 1.00 52.50 H new ATOM 0 HB2 PRO A 574 -5.959 9.091 -2.264 1.00 55.13 H new ATOM 0 HB3 PRO A 574 -6.387 7.449 -2.704 1.00 55.13 H new ATOM 0 HG2 PRO A 574 -6.811 8.880 -0.088 1.00 3.44 H new ATOM 0 HG3 PRO A 574 -7.911 7.830 -0.958 1.00 3.44 H new ATOM 0 HD2 PRO A 574 -6.467 6.935 1.169 1.00 22.44 H new ATOM 0 HD3 PRO A 574 -6.892 5.875 -0.160 1.00 22.44 H new ATOM 553 N GLN A 575 -3.635 8.993 0.277 1.00 41.05 N ATOM 554 CA GLN A 575 -2.829 10.095 0.791 1.00 65.21 C ATOM 555 C GLN A 575 -1.597 9.572 1.522 1.00 3.55 C ATOM 556 O GLN A 575 -0.662 10.324 1.802 1.00 0.30 O ATOM 557 CB GLN A 575 -3.662 10.968 1.731 1.00 71.12 C ATOM 558 CG GLN A 575 -3.952 10.314 3.072 1.00 72.32 C ATOM 559 CD GLN A 575 -4.820 11.177 3.967 1.00 64.02 C ATOM 560 OE1 GLN A 575 -4.316 11.942 4.789 1.00 62.22 O ATOM 561 NE2 GLN A 575 -6.133 11.058 3.810 1.00 11.34 N ATOM 0 H GLN A 575 -4.086 8.428 0.997 1.00 41.05 H new ATOM 0 HA GLN A 575 -2.499 10.697 -0.055 1.00 65.21 H new ATOM 0 HB2 GLN A 575 -3.137 11.908 1.901 1.00 71.12 H new ATOM 0 HB3 GLN A 575 -4.606 11.213 1.244 1.00 71.12 H new ATOM 0 HG2 GLN A 575 -4.447 9.357 2.906 1.00 72.32 H new ATOM 0 HG3 GLN A 575 -3.011 10.102 3.580 1.00 72.32 H new ATOM 0 HE21 GLN A 575 -6.507 10.411 3.116 1.00 11.34 H new ATOM 0 HE22 GLN A 575 -6.768 11.614 4.383 1.00 11.34 H new ATOM 570 N LEU A 576 -1.601 8.280 1.830 1.00 63.45 N ATOM 571 CA LEU A 576 -0.482 7.656 2.528 1.00 14.14 C ATOM 572 C LEU A 576 0.059 6.469 1.739 1.00 20.01 C ATOM 573 O LEU A 576 -0.651 5.491 1.501 1.00 11.32 O ATOM 574 CB LEU A 576 -0.917 7.201 3.923 1.00 74.50 C ATOM 575 CG LEU A 576 -0.248 7.910 5.100 1.00 30.12 C ATOM 576 CD1 LEU A 576 -0.692 7.293 6.417 1.00 23.04 C ATOM 577 CD2 LEU A 576 1.268 7.851 4.966 1.00 74.31 C ATOM 0 H LEU A 576 -2.367 7.644 1.608 1.00 63.45 H new ATOM 0 HA LEU A 576 0.313 8.396 2.624 1.00 14.14 H new ATOM 0 HB2 LEU A 576 -1.995 7.338 4.008 1.00 74.50 H new ATOM 0 HB3 LEU A 576 -0.723 6.132 4.011 1.00 74.50 H new ATOM 0 HG LEU A 576 -0.554 8.956 5.091 1.00 30.12 H new ATOM 0 HD11 LEU A 576 -0.205 7.811 7.244 1.00 23.04 H new ATOM 0 HD12 LEU A 576 -1.773 7.387 6.516 1.00 23.04 H new ATOM 0 HD13 LEU A 576 -0.416 6.239 6.436 1.00 23.04 H new ATOM 0 HD21 LEU A 576 1.728 8.361 5.813 1.00 74.31 H new ATOM 0 HD22 LEU A 576 1.592 6.810 4.949 1.00 74.31 H new ATOM 0 HD23 LEU A 576 1.571 8.340 4.040 1.00 74.31 H new ATOM 589 N LEU A 577 1.322 6.559 1.337 1.00 42.20 N ATOM 590 CA LEU A 577 1.961 5.491 0.576 1.00 51.41 C ATOM 591 C LEU A 577 3.310 5.120 1.184 1.00 2.42 C ATOM 592 O LEU A 577 4.322 5.769 0.917 1.00 51.24 O ATOM 593 CB LEU A 577 2.146 5.917 -0.882 1.00 41.11 C ATOM 594 CG LEU A 577 0.871 6.008 -1.721 1.00 41.42 C ATOM 595 CD1 LEU A 577 0.066 4.722 -1.610 1.00 55.10 C ATOM 596 CD2 LEU A 577 0.033 7.203 -1.291 1.00 1.11 C ATOM 0 H LEU A 577 1.924 7.361 1.525 1.00 42.20 H new ATOM 0 HA LEU A 577 1.313 4.615 0.613 1.00 51.41 H new ATOM 0 HB2 LEU A 577 2.636 6.890 -0.896 1.00 41.11 H new ATOM 0 HB3 LEU A 577 2.824 5.212 -1.363 1.00 41.11 H new ATOM 0 HG LEU A 577 1.155 6.146 -2.764 1.00 41.42 H new ATOM 0 HD11 LEU A 577 -0.838 4.805 -2.214 1.00 55.10 H new ATOM 0 HD12 LEU A 577 0.666 3.885 -1.968 1.00 55.10 H new ATOM 0 HD13 LEU A 577 -0.208 4.553 -0.569 1.00 55.10 H new ATOM 0 HD21 LEU A 577 -0.870 7.252 -1.899 1.00 1.11 H new ATOM 0 HD22 LEU A 577 -0.241 7.096 -0.242 1.00 1.11 H new ATOM 0 HD23 LEU A 577 0.610 8.118 -1.424 1.00 1.11 H new ATOM 608 N ASP A 578 3.317 4.074 2.001 1.00 34.24 N ATOM 609 CA ASP A 578 4.543 3.615 2.645 1.00 75.54 C ATOM 610 C ASP A 578 4.743 2.118 2.426 1.00 35.44 C ATOM 611 O ASP A 578 3.790 1.356 2.264 1.00 73.10 O ATOM 612 CB ASP A 578 4.503 3.922 4.142 1.00 0.31 C ATOM 613 CG ASP A 578 5.328 5.142 4.504 1.00 15.44 C ATOM 614 OD1 ASP A 578 6.266 5.005 5.316 1.00 25.42 O ATOM 615 OD2 ASP A 578 5.034 6.234 3.975 1.00 2.43 O ATOM 0 H ASP A 578 2.488 3.527 2.234 1.00 34.24 H new ATOM 0 HA ASP A 578 5.382 4.146 2.195 1.00 75.54 H new ATOM 0 HB2 ASP A 578 3.470 4.081 4.450 1.00 0.31 H new ATOM 0 HB3 ASP A 578 4.872 3.059 4.697 1.00 0.31 H new ATOM 621 N PRO A 579 6.013 1.686 2.419 1.00 55.02 N ATOM 622 CA PRO A 579 6.369 0.278 2.220 1.00 34.21 C ATOM 623 C PRO A 579 5.976 -0.593 3.409 1.00 52.42 C ATOM 624 O PRO A 579 5.360 -1.645 3.242 1.00 73.05 O ATOM 625 CB PRO A 579 7.891 0.316 2.064 1.00 24.53 C ATOM 626 CG PRO A 579 8.315 1.547 2.786 1.00 3.14 C ATOM 627 CD PRO A 579 7.199 2.539 2.605 1.00 30.23 C ATOM 0 HA PRO A 579 5.850 -0.157 1.366 1.00 34.21 H new ATOM 0 HB2 PRO A 579 8.355 -0.573 2.491 1.00 24.53 H new ATOM 0 HB3 PRO A 579 8.181 0.353 1.014 1.00 24.53 H new ATOM 0 HG2 PRO A 579 8.486 1.340 3.843 1.00 3.14 H new ATOM 0 HG3 PRO A 579 9.250 1.934 2.382 1.00 3.14 H new ATOM 0 HD2 PRO A 579 7.094 3.189 3.473 1.00 30.23 H new ATOM 0 HD3 PRO A 579 7.370 3.184 1.743 1.00 30.23 H new ATOM 635 N GLN A 580 6.335 -0.147 4.608 1.00 10.24 N ATOM 636 CA GLN A 580 6.019 -0.887 5.824 1.00 41.40 C ATOM 637 C GLN A 580 4.578 -0.636 6.255 1.00 64.14 C ATOM 638 O GLN A 580 3.819 -1.576 6.489 1.00 24.24 O ATOM 639 CB GLN A 580 6.977 -0.490 6.950 1.00 31.32 C ATOM 640 CG GLN A 580 8.317 -1.204 6.888 1.00 42.15 C ATOM 641 CD GLN A 580 9.461 -0.269 6.549 1.00 62.20 C ATOM 642 OE1 GLN A 580 10.019 0.391 7.427 1.00 1.02 O ATOM 643 NE2 GLN A 580 9.818 -0.207 5.272 1.00 72.20 N ATOM 0 H GLN A 580 6.845 0.723 4.764 1.00 10.24 H new ATOM 0 HA GLN A 580 6.136 -1.950 5.614 1.00 41.40 H new ATOM 0 HB2 GLN A 580 7.146 0.586 6.910 1.00 31.32 H new ATOM 0 HB3 GLN A 580 6.505 -0.703 7.909 1.00 31.32 H new ATOM 0 HG2 GLN A 580 8.515 -1.681 7.848 1.00 42.15 H new ATOM 0 HG3 GLN A 580 8.268 -1.997 6.142 1.00 42.15 H new ATOM 0 HE21 GLN A 580 9.328 -0.771 4.578 1.00 72.20 H new ATOM 0 HE22 GLN A 580 10.582 0.405 4.985 1.00 72.20 H new ATOM 652 N GLN A 581 4.209 0.636 6.356 1.00 34.54 N ATOM 653 CA GLN A 581 2.857 1.009 6.760 1.00 23.21 C ATOM 654 C GLN A 581 1.817 0.202 5.989 1.00 31.12 C ATOM 655 O GLN A 581 0.970 -0.465 6.583 1.00 74.52 O ATOM 656 CB GLN A 581 2.629 2.504 6.535 1.00 22.33 C ATOM 657 CG GLN A 581 2.009 3.211 7.729 1.00 14.15 C ATOM 658 CD GLN A 581 2.017 4.720 7.583 1.00 73.22 C ATOM 659 OE1 GLN A 581 0.991 5.379 7.763 1.00 64.23 O ATOM 660 NE2 GLN A 581 3.176 5.277 7.255 1.00 61.24 N ATOM 0 H GLN A 581 4.825 1.426 6.164 1.00 34.54 H new ATOM 0 HA GLN A 581 2.748 0.788 7.822 1.00 23.21 H new ATOM 0 HB2 GLN A 581 3.582 2.977 6.298 1.00 22.33 H new ATOM 0 HB3 GLN A 581 1.982 2.638 5.668 1.00 22.33 H new ATOM 0 HG2 GLN A 581 0.982 2.868 7.857 1.00 14.15 H new ATOM 0 HG3 GLN A 581 2.552 2.934 8.633 1.00 14.15 H new ATOM 0 HE21 GLN A 581 4.001 4.693 7.115 1.00 61.24 H new ATOM 0 HE22 GLN A 581 3.242 6.289 7.142 1.00 61.24 H new ATOM 669 N LEU A 582 1.887 0.269 4.665 1.00 71.42 N ATOM 670 CA LEU A 582 0.951 -0.455 3.811 1.00 13.00 C ATOM 671 C LEU A 582 0.897 -1.932 4.192 1.00 15.33 C ATOM 672 O LEU A 582 -0.169 -2.546 4.187 1.00 13.23 O ATOM 673 CB LEU A 582 1.351 -0.310 2.342 1.00 3.13 C ATOM 674 CG LEU A 582 0.999 1.022 1.679 1.00 50.41 C ATOM 675 CD1 LEU A 582 1.529 1.066 0.254 1.00 31.34 C ATOM 676 CD2 LEU A 582 -0.506 1.245 1.698 1.00 40.35 C ATOM 0 H LEU A 582 2.582 0.817 4.158 1.00 71.42 H new ATOM 0 HA LEU A 582 -0.040 -0.025 3.955 1.00 13.00 H new ATOM 0 HB2 LEU A 582 2.428 -0.459 2.263 1.00 3.13 H new ATOM 0 HB3 LEU A 582 0.876 -1.111 1.776 1.00 3.13 H new ATOM 0 HG LEU A 582 1.472 1.824 2.245 1.00 50.41 H new ATOM 0 HD11 LEU A 582 1.269 2.021 -0.202 1.00 31.34 H new ATOM 0 HD12 LEU A 582 2.613 0.953 0.265 1.00 31.34 H new ATOM 0 HD13 LEU A 582 1.085 0.255 -0.324 1.00 31.34 H new ATOM 0 HD21 LEU A 582 -0.739 2.198 1.222 1.00 40.35 H new ATOM 0 HD22 LEU A 582 -1.000 0.438 1.156 1.00 40.35 H new ATOM 0 HD23 LEU A 582 -0.859 1.259 2.729 1.00 40.35 H new ATOM 688 N ALA A 583 2.054 -2.494 4.523 1.00 23.01 N ATOM 689 CA ALA A 583 2.139 -3.897 4.911 1.00 20.34 C ATOM 690 C ALA A 583 1.134 -4.224 6.011 1.00 44.23 C ATOM 691 O ALA A 583 0.383 -5.194 5.910 1.00 24.11 O ATOM 692 CB ALA A 583 3.550 -4.235 5.366 1.00 2.03 C ATOM 0 H ALA A 583 2.946 -2.000 4.530 1.00 23.01 H new ATOM 0 HA ALA A 583 1.895 -4.504 4.039 1.00 20.34 H new ATOM 0 HB1 ALA A 583 3.598 -5.286 5.653 1.00 2.03 H new ATOM 0 HB2 ALA A 583 4.250 -4.049 4.551 1.00 2.03 H new ATOM 0 HB3 ALA A 583 3.815 -3.613 6.221 1.00 2.03 H new ATOM 698 N ALA A 584 1.126 -3.408 7.060 1.00 53.14 N ATOM 699 CA ALA A 584 0.213 -3.611 8.178 1.00 75.00 C ATOM 700 C ALA A 584 -1.226 -3.753 7.692 1.00 44.11 C ATOM 701 O ALA A 584 -2.021 -4.481 8.286 1.00 53.22 O ATOM 702 CB ALA A 584 0.327 -2.460 9.168 1.00 72.44 C ATOM 0 H ALA A 584 1.741 -2.601 7.159 1.00 53.14 H new ATOM 0 HA ALA A 584 0.492 -4.537 8.681 1.00 75.00 H new ATOM 0 HB1 ALA A 584 -0.360 -2.624 9.998 1.00 72.44 H new ATOM 0 HB2 ALA A 584 1.347 -2.406 9.547 1.00 72.44 H new ATOM 0 HB3 ALA A 584 0.076 -1.524 8.669 1.00 72.44 H new ATOM 708 N GLU A 585 -1.553 -3.053 6.610 1.00 3.35 N ATOM 709 CA GLU A 585 -2.897 -3.101 6.048 1.00 54.41 C ATOM 710 C GLU A 585 -3.119 -4.400 5.279 1.00 64.22 C ATOM 711 O GLU A 585 -4.230 -4.929 5.241 1.00 42.11 O ATOM 712 CB GLU A 585 -3.130 -1.903 5.125 1.00 60.34 C ATOM 713 CG GLU A 585 -2.659 -0.582 5.710 1.00 64.45 C ATOM 714 CD GLU A 585 -3.463 -0.161 6.924 1.00 20.54 C ATOM 715 OE1 GLU A 585 -4.701 -0.324 6.900 1.00 11.33 O ATOM 716 OE2 GLU A 585 -2.854 0.329 7.898 1.00 33.12 O ATOM 0 H GLU A 585 -0.906 -2.447 6.106 1.00 3.35 H new ATOM 0 HA GLU A 585 -3.610 -3.060 6.872 1.00 54.41 H new ATOM 0 HB2 GLU A 585 -2.614 -2.077 4.181 1.00 60.34 H new ATOM 0 HB3 GLU A 585 -4.194 -1.831 4.898 1.00 60.34 H new ATOM 0 HG2 GLU A 585 -1.608 -0.666 5.986 1.00 64.45 H new ATOM 0 HG3 GLU A 585 -2.727 0.194 4.947 1.00 64.45 H new ATOM 724 N ILE A 586 -2.054 -4.908 4.668 1.00 24.11 N ATOM 725 CA ILE A 586 -2.131 -6.145 3.901 1.00 25.32 C ATOM 726 C ILE A 586 -2.367 -7.344 4.814 1.00 64.32 C ATOM 727 O ILE A 586 -3.224 -8.185 4.544 1.00 62.03 O ATOM 728 CB ILE A 586 -0.849 -6.381 3.082 1.00 24.13 C ATOM 729 CG1 ILE A 586 -0.606 -5.214 2.125 1.00 52.35 C ATOM 730 CG2 ILE A 586 -0.943 -7.692 2.316 1.00 63.42 C ATOM 731 CD1 ILE A 586 0.822 -5.117 1.637 1.00 21.21 C ATOM 0 H ILE A 586 -1.128 -4.482 4.689 1.00 24.11 H new ATOM 0 HA ILE A 586 -2.974 -6.041 3.218 1.00 25.32 H new ATOM 0 HB ILE A 586 -0.004 -6.444 3.768 1.00 24.13 H new ATOM 0 HG12 ILE A 586 -1.268 -5.316 1.265 1.00 52.35 H new ATOM 0 HG13 ILE A 586 -0.874 -4.283 2.625 1.00 52.35 H new ATOM 0 HG21 ILE A 586 -0.029 -7.844 1.742 1.00 63.42 H new ATOM 0 HG22 ILE A 586 -1.072 -8.515 3.018 1.00 63.42 H new ATOM 0 HG23 ILE A 586 -1.796 -7.657 1.638 1.00 63.42 H new ATOM 0 HD11 ILE A 586 0.919 -4.266 0.963 1.00 21.21 H new ATOM 0 HD12 ILE A 586 1.489 -4.983 2.488 1.00 21.21 H new ATOM 0 HD13 ILE A 586 1.089 -6.032 1.108 1.00 21.21 H new ATOM 743 N LEU A 587 -1.600 -7.416 5.897 1.00 1.21 N ATOM 744 CA LEU A 587 -1.726 -8.511 6.852 1.00 44.10 C ATOM 745 C LEU A 587 -3.171 -8.670 7.311 1.00 74.13 C ATOM 746 O LEU A 587 -3.638 -9.784 7.553 1.00 45.11 O ATOM 747 CB LEU A 587 -0.820 -8.266 8.060 1.00 65.41 C ATOM 748 CG LEU A 587 0.676 -8.484 7.833 1.00 63.25 C ATOM 749 CD1 LEU A 587 1.492 -7.632 8.791 1.00 21.04 C ATOM 750 CD2 LEU A 587 1.032 -9.955 7.990 1.00 75.44 C ATOM 0 H LEU A 587 -0.885 -6.729 6.135 1.00 1.21 H new ATOM 0 HA LEU A 587 -1.419 -9.431 6.355 1.00 44.10 H new ATOM 0 HB2 LEU A 587 -0.970 -7.241 8.399 1.00 65.41 H new ATOM 0 HB3 LEU A 587 -1.143 -8.920 8.870 1.00 65.41 H new ATOM 0 HG LEU A 587 0.916 -8.180 6.814 1.00 63.25 H new ATOM 0 HD11 LEU A 587 2.554 -7.801 8.614 1.00 21.04 H new ATOM 0 HD12 LEU A 587 1.260 -6.579 8.629 1.00 21.04 H new ATOM 0 HD13 LEU A 587 1.248 -7.904 9.818 1.00 21.04 H new ATOM 0 HD21 LEU A 587 2.101 -10.090 7.825 1.00 75.44 H new ATOM 0 HD22 LEU A 587 0.776 -10.286 8.996 1.00 75.44 H new ATOM 0 HD23 LEU A 587 0.475 -10.544 7.261 1.00 75.44 H new