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+ 180:sc= 0 (180deg=0) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 88:sc= 1.2 USER MOD Single : A 556 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.095) USER MOD Single : A 558 CYS SG : rot 57:sc= 0.18 USER MOD Single : A 564 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -131:sc= -2.84 (180deg=-4.42!) USER MOD Single : A 575 GLN : amide:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.037) USER MOD Single : A 581 GLN : amide:sc= -5.56! C(o=-5.6!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.920 11.827 -5.835 1.00 21.14 N ATOM 107 CA LYS A 548 7.298 11.470 -5.522 1.00 22.33 C ATOM 108 C LYS A 548 7.350 10.304 -4.539 1.00 34.25 C ATOM 109 O LYS A 548 8.122 9.363 -4.718 1.00 42.53 O ATOM 110 CB LYS A 548 8.040 12.674 -4.939 1.00 15.43 C ATOM 111 CG LYS A 548 9.509 12.728 -5.319 1.00 65.51 C ATOM 112 CD LYS A 548 9.697 13.162 -6.763 1.00 41.01 C ATOM 113 CE LYS A 548 9.674 14.676 -6.897 1.00 10.35 C ATOM 114 NZ LYS A 548 9.554 15.107 -8.317 1.00 30.21 N ATOM 0 HA LYS A 548 7.785 11.164 -6.448 1.00 22.33 H new ATOM 0 HB2 LYS A 548 7.553 13.588 -5.277 1.00 15.43 H new ATOM 0 HB3 LYS A 548 7.955 12.650 -3.853 1.00 15.43 H new ATOM 0 HG2 LYS A 548 10.031 13.421 -4.659 1.00 65.51 H new ATOM 0 HG3 LYS A 548 9.960 11.747 -5.172 1.00 65.51 H new ATOM 0 HD2 LYS A 548 10.645 12.777 -7.139 1.00 41.01 H new ATOM 0 HD3 LYS A 548 8.909 12.729 -7.380 1.00 41.01 H new ATOM 0 HE2 LYS A 548 8.839 15.078 -6.324 1.00 10.35 H new ATOM 0 HE3 LYS A 548 10.585 15.092 -6.467 1.00 10.35 H new ATOM 0 HZ1 LYS A 548 9.542 16.146 -8.365 1.00 30.21 H new ATOM 0 HZ2 LYS A 548 10.364 14.745 -8.859 1.00 30.21 H new ATOM 0 HZ3 LYS A 548 8.672 14.732 -8.720 1.00 30.21 H new ATOM 128 N GLU A 549 6.520 10.374 -3.502 1.00 60.45 N ATOM 129 CA GLU A 549 6.472 9.324 -2.492 1.00 33.43 C ATOM 130 C GLU A 549 6.087 7.985 -3.117 1.00 55.01 C ATOM 131 O GLU A 549 6.843 7.016 -3.049 1.00 13.15 O ATOM 132 CB GLU A 549 5.475 9.689 -1.391 1.00 11.43 C ATOM 133 CG GLU A 549 6.132 10.020 -0.061 1.00 15.34 C ATOM 134 CD GLU A 549 7.097 8.944 0.397 1.00 40.41 C ATOM 135 OE1 GLU A 549 6.633 7.937 0.971 1.00 62.33 O ATOM 136 OE2 GLU A 549 8.316 9.109 0.181 1.00 14.55 O ATOM 0 H GLU A 549 5.873 11.146 -3.340 1.00 60.45 H new ATOM 0 HA GLU A 549 7.466 9.230 -2.056 1.00 33.43 H new ATOM 0 HB2 GLU A 549 4.883 10.544 -1.717 1.00 11.43 H new ATOM 0 HB3 GLU A 549 4.784 8.859 -1.249 1.00 11.43 H new ATOM 0 HG2 GLU A 549 6.665 10.967 -0.149 1.00 15.34 H new ATOM 0 HG3 GLU A 549 5.361 10.157 0.697 1.00 15.34 H new ATOM 144 N ARG A 550 4.905 7.941 -3.725 1.00 23.54 N ATOM 145 CA ARG A 550 4.419 6.721 -4.359 1.00 52.41 C ATOM 146 C ARG A 550 5.460 6.158 -5.322 1.00 60.33 C ATOM 147 O ARG A 550 5.583 4.943 -5.474 1.00 64.43 O ATOM 148 CB ARG A 550 3.113 6.998 -5.108 1.00 22.32 C ATOM 149 CG ARG A 550 2.265 5.757 -5.331 1.00 32.41 C ATOM 150 CD ARG A 550 1.079 6.048 -6.238 1.00 21.34 C ATOM 151 NE ARG A 550 1.313 5.596 -7.607 1.00 61.51 N ATOM 152 CZ ARG A 550 0.584 5.987 -8.646 1.00 1.53 C ATOM 153 NH1 ARG A 550 -0.419 6.837 -8.472 1.00 20.44 N ATOM 154 NH2 ARG A 550 0.858 5.532 -9.861 1.00 21.42 N ATOM 0 H ARG A 550 4.268 8.735 -3.792 1.00 23.54 H new ATOM 0 HA ARG A 550 4.234 5.983 -3.579 1.00 52.41 H new ATOM 0 HB2 ARG A 550 2.531 7.730 -4.548 1.00 22.32 H new ATOM 0 HB3 ARG A 550 3.346 7.447 -6.073 1.00 22.32 H new ATOM 0 HG2 ARG A 550 2.878 4.971 -5.772 1.00 32.41 H new ATOM 0 HG3 ARG A 550 1.908 5.382 -4.372 1.00 32.41 H new ATOM 0 HD2 ARG A 550 0.190 5.557 -5.841 1.00 21.34 H new ATOM 0 HD3 ARG A 550 0.878 7.119 -6.239 1.00 21.34 H new ATOM 0 HE ARG A 550 2.079 4.944 -7.774 1.00 61.51 H new ATOM 0 HH11 ARG A 550 -0.631 7.191 -7.539 1.00 20.44 H new ATOM 0 HH12 ARG A 550 -0.978 7.137 -9.271 1.00 20.44 H new ATOM 0 HH21 ARG A 550 1.630 4.880 -9.999 1.00 21.42 H new ATOM 0 HH22 ARG A 550 0.297 5.834 -10.657 1.00 21.42 H new ATOM 168 N ALA A 551 6.205 7.048 -5.969 1.00 32.42 N ATOM 169 CA ALA A 551 7.236 6.639 -6.914 1.00 73.21 C ATOM 170 C ALA A 551 8.243 5.701 -6.257 1.00 34.20 C ATOM 171 O ALA A 551 8.409 4.557 -6.681 1.00 53.40 O ATOM 172 CB ALA A 551 7.943 7.859 -7.486 1.00 34.34 C ATOM 0 H ALA A 551 6.113 8.058 -5.856 1.00 32.42 H new ATOM 0 HA ALA A 551 6.753 6.098 -7.728 1.00 73.21 H new ATOM 0 HB1 ALA A 551 8.710 7.538 -8.190 1.00 34.34 H new ATOM 0 HB2 ALA A 551 7.219 8.491 -8.001 1.00 34.34 H new ATOM 0 HB3 ALA A 551 8.406 8.424 -6.677 1.00 34.34 H new ATOM 178 N GLY A 552 8.913 6.193 -5.219 1.00 73.25 N ATOM 179 CA GLY A 552 9.896 5.384 -4.522 1.00 13.21 C ATOM 180 C GLY A 552 9.261 4.290 -3.687 1.00 54.54 C ATOM 181 O GLY A 552 9.705 3.143 -3.712 1.00 74.15 O ATOM 0 H GLY A 552 8.793 7.136 -4.849 1.00 73.25 H new ATOM 0 HA2 GLY A 552 10.573 4.935 -5.249 1.00 13.21 H new ATOM 0 HA3 GLY A 552 10.498 6.025 -3.878 1.00 13.21 H new ATOM 185 N VAL A 553 8.218 4.646 -2.944 1.00 34.44 N ATOM 186 CA VAL A 553 7.520 3.685 -2.097 1.00 0.22 C ATOM 187 C VAL A 553 7.119 2.444 -2.887 1.00 53.44 C ATOM 188 O VAL A 553 7.484 1.324 -2.532 1.00 3.00 O ATOM 189 CB VAL A 553 6.260 4.305 -1.464 1.00 4.41 C ATOM 190 CG1 VAL A 553 5.499 3.264 -0.658 1.00 14.13 C ATOM 191 CG2 VAL A 553 6.634 5.497 -0.594 1.00 13.20 C ATOM 0 H VAL A 553 7.838 5.592 -2.911 1.00 34.44 H new ATOM 0 HA VAL A 553 8.213 3.400 -1.306 1.00 0.22 H new ATOM 0 HB VAL A 553 5.608 4.657 -2.263 1.00 4.41 H new ATOM 0 HG11 VAL A 553 4.612 3.721 -0.219 1.00 14.13 H new ATOM 0 HG12 VAL A 553 5.199 2.445 -1.312 1.00 14.13 H new ATOM 0 HG13 VAL A 553 6.139 2.879 0.135 1.00 14.13 H new ATOM 0 HG21 VAL A 553 5.732 5.924 -0.154 1.00 13.20 H new ATOM 0 HG22 VAL A 553 7.306 5.171 0.200 1.00 13.20 H new ATOM 0 HG23 VAL A 553 7.132 6.251 -1.204 1.00 13.20 H new ATOM 201 N TYR A 554 6.366 2.653 -3.962 1.00 62.22 N ATOM 202 CA TYR A 554 5.913 1.551 -4.804 1.00 24.42 C ATOM 203 C TYR A 554 7.090 0.689 -5.251 1.00 42.02 C ATOM 204 O TYR A 554 6.997 -0.538 -5.292 1.00 73.20 O ATOM 205 CB TYR A 554 5.166 2.088 -6.025 1.00 5.32 C ATOM 206 CG TYR A 554 4.753 1.012 -7.004 1.00 4.03 C ATOM 207 CD1 TYR A 554 3.599 0.267 -6.801 1.00 74.13 C ATOM 208 CD2 TYR A 554 5.519 0.740 -8.131 1.00 33.12 C ATOM 209 CE1 TYR A 554 3.218 -0.718 -7.692 1.00 44.12 C ATOM 210 CE2 TYR A 554 5.146 -0.242 -9.028 1.00 11.11 C ATOM 211 CZ TYR A 554 3.994 -0.968 -8.804 1.00 30.21 C ATOM 212 OH TYR A 554 3.619 -1.948 -9.695 1.00 44.22 O ATOM 0 H TYR A 554 6.057 3.575 -4.271 1.00 62.22 H new ATOM 0 HA TYR A 554 5.235 0.932 -4.216 1.00 24.42 H new ATOM 0 HB2 TYR A 554 4.277 2.623 -5.690 1.00 5.32 H new ATOM 0 HB3 TYR A 554 5.799 2.811 -6.539 1.00 5.32 H new ATOM 0 HD1 TYR A 554 2.988 0.461 -5.931 1.00 74.13 H new ATOM 0 HD2 TYR A 554 6.421 1.306 -8.309 1.00 33.12 H new ATOM 0 HE1 TYR A 554 2.318 -1.289 -7.518 1.00 44.12 H new ATOM 0 HE2 TYR A 554 5.752 -0.440 -9.899 1.00 11.11 H new ATOM 0 HH TYR A 554 4.273 -1.996 -10.423 1.00 44.22 H new ATOM 222 N THR A 555 8.199 1.341 -5.588 1.00 23.04 N ATOM 223 CA THR A 555 9.395 0.636 -6.033 1.00 13.51 C ATOM 224 C THR A 555 9.835 -0.402 -5.008 1.00 62.53 C ATOM 225 O THR A 555 10.197 -1.524 -5.361 1.00 62.14 O ATOM 226 CB THR A 555 10.558 1.612 -6.291 1.00 72.10 C ATOM 227 OG1 THR A 555 10.128 2.671 -7.155 1.00 34.24 O ATOM 228 CG2 THR A 555 11.741 0.890 -6.917 1.00 44.02 C ATOM 0 H THR A 555 8.293 2.356 -5.561 1.00 23.04 H new ATOM 0 HA THR A 555 9.138 0.134 -6.966 1.00 13.51 H new ATOM 0 HB THR A 555 10.871 2.029 -5.334 1.00 72.10 H new ATOM 0 HG1 THR A 555 9.747 3.397 -6.618 1.00 34.24 H new ATOM 0 HG21 THR A 555 12.550 1.600 -7.090 1.00 44.02 H new ATOM 0 HG22 THR A 555 12.085 0.104 -6.244 1.00 44.02 H new ATOM 0 HG23 THR A 555 11.437 0.448 -7.866 1.00 44.02 H new ATOM 236 N LYS A 556 9.801 -0.022 -3.735 1.00 61.23 N ATOM 237 CA LYS A 556 10.195 -0.921 -2.656 1.00 55.24 C ATOM 238 C LYS A 556 9.093 -1.935 -2.365 1.00 21.23 C ATOM 239 O LYS A 556 9.367 -3.055 -1.930 1.00 73.31 O ATOM 240 CB LYS A 556 10.515 -0.123 -1.391 1.00 4.41 C ATOM 241 CG LYS A 556 11.997 0.169 -1.215 1.00 34.23 C ATOM 242 CD LYS A 556 12.392 1.472 -1.888 1.00 63.24 C ATOM 243 CE LYS A 556 13.798 1.898 -1.494 1.00 0.10 C ATOM 244 NZ LYS A 556 14.802 0.838 -1.785 1.00 34.42 N ATOM 0 H LYS A 556 9.504 0.903 -3.425 1.00 61.23 H new ATOM 0 HA LYS A 556 11.088 -1.460 -2.973 1.00 55.24 H new ATOM 0 HB2 LYS A 556 9.968 0.819 -1.418 1.00 4.41 H new ATOM 0 HB3 LYS A 556 10.156 -0.675 -0.522 1.00 4.41 H new ATOM 0 HG2 LYS A 556 12.235 0.220 -0.153 1.00 34.23 H new ATOM 0 HG3 LYS A 556 12.582 -0.650 -1.633 1.00 34.23 H new ATOM 0 HD2 LYS A 556 12.336 1.356 -2.970 1.00 63.24 H new ATOM 0 HD3 LYS A 556 11.683 2.254 -1.614 1.00 63.24 H new ATOM 0 HE2 LYS A 556 14.065 2.808 -2.031 1.00 0.10 H new ATOM 0 HE3 LYS A 556 13.820 2.137 -0.431 1.00 0.10 H new ATOM 0 HZ1 LYS A 556 15.760 1.229 -1.679 1.00 34.42 H new ATOM 0 HZ2 LYS A 556 14.675 0.048 -1.121 1.00 34.42 H new ATOM 0 HZ3 LYS A 556 14.673 0.496 -2.759 1.00 34.42 H new ATOM 258 N LEU A 557 7.849 -1.538 -2.606 1.00 50.55 N ATOM 259 CA LEU A 557 6.706 -2.413 -2.371 1.00 5.15 C ATOM 260 C LEU A 557 6.853 -3.720 -3.144 1.00 4.12 C ATOM 261 O LEU A 557 6.367 -4.765 -2.711 1.00 63.12 O ATOM 262 CB LEU A 557 5.409 -1.711 -2.775 1.00 45.30 C ATOM 263 CG LEU A 557 4.599 -1.089 -1.637 1.00 50.51 C ATOM 264 CD1 LEU A 557 4.266 -2.136 -0.585 1.00 73.04 C ATOM 265 CD2 LEU A 557 5.359 0.072 -1.014 1.00 2.33 C ATOM 0 H LEU A 557 7.606 -0.615 -2.965 1.00 50.55 H new ATOM 0 HA LEU A 557 6.670 -2.644 -1.306 1.00 5.15 H new ATOM 0 HB2 LEU A 557 5.652 -0.927 -3.492 1.00 45.30 H new ATOM 0 HB3 LEU A 557 4.776 -2.431 -3.293 1.00 45.30 H new ATOM 0 HG LEU A 557 3.665 -0.707 -2.048 1.00 50.51 H new ATOM 0 HD11 LEU A 557 3.689 -1.675 0.217 1.00 73.04 H new ATOM 0 HD12 LEU A 557 3.681 -2.935 -1.040 1.00 73.04 H new ATOM 0 HD13 LEU A 557 5.189 -2.549 -0.178 1.00 73.04 H new ATOM 0 HD21 LEU A 557 4.767 0.502 -0.206 1.00 2.33 H new ATOM 0 HD22 LEU A 557 6.309 -0.286 -0.617 1.00 2.33 H new ATOM 0 HD23 LEU A 557 5.546 0.833 -1.772 1.00 2.33 H new ATOM 277 N CYS A 558 7.527 -3.652 -4.286 1.00 72.25 N ATOM 278 CA CYS A 558 7.739 -4.831 -5.119 1.00 51.03 C ATOM 279 C CYS A 558 8.618 -5.851 -4.403 1.00 52.21 C ATOM 280 O CYS A 558 8.675 -7.018 -4.791 1.00 20.13 O ATOM 281 CB CYS A 558 8.379 -4.432 -6.450 1.00 51.01 C ATOM 282 SG CYS A 558 7.409 -3.246 -7.409 1.00 74.35 S ATOM 0 H CYS A 558 7.936 -2.794 -4.657 1.00 72.25 H new ATOM 0 HA CYS A 558 6.769 -5.288 -5.314 1.00 51.03 H new ATOM 0 HB2 CYS A 558 9.363 -4.006 -6.254 1.00 51.01 H new ATOM 0 HB3 CYS A 558 8.533 -5.329 -7.050 1.00 51.01 H new ATOM 0 HG CYS A 558 7.195 -2.181 -6.694 1.00 74.35 H new ATOM 288 N GLY A 559 9.305 -5.403 -3.357 1.00 53.31 N ATOM 289 CA GLY A 559 10.174 -6.289 -2.604 1.00 74.04 C ATOM 290 C GLY A 559 9.598 -6.655 -1.251 1.00 14.20 C ATOM 291 O GLY A 559 10.214 -7.396 -0.486 1.00 11.04 O ATOM 0 H GLY A 559 9.275 -4.442 -3.017 1.00 53.31 H new ATOM 0 HA2 GLY A 559 10.347 -7.198 -3.180 1.00 74.04 H new ATOM 0 HA3 GLY A 559 11.143 -5.810 -2.465 1.00 74.04 H new ATOM 295 N VAL A 560 8.412 -6.132 -0.954 1.00 51.21 N ATOM 296 CA VAL A 560 7.753 -6.408 0.317 1.00 15.32 C ATOM 297 C VAL A 560 6.419 -7.113 0.103 1.00 75.32 C ATOM 298 O VAL A 560 5.967 -7.881 0.951 1.00 33.55 O ATOM 299 CB VAL A 560 7.513 -5.113 1.117 1.00 54.11 C ATOM 300 CG1 VAL A 560 7.047 -5.436 2.528 1.00 32.04 C ATOM 301 CG2 VAL A 560 8.774 -4.263 1.145 1.00 23.42 C ATOM 0 H VAL A 560 7.889 -5.516 -1.576 1.00 51.21 H new ATOM 0 HA VAL A 560 8.418 -7.060 0.883 1.00 15.32 H new ATOM 0 HB VAL A 560 6.728 -4.541 0.623 1.00 54.11 H new ATOM 0 HG11 VAL A 560 6.883 -4.509 3.078 1.00 32.04 H new ATOM 0 HG12 VAL A 560 6.116 -6.001 2.483 1.00 32.04 H new ATOM 0 HG13 VAL A 560 7.808 -6.029 3.036 1.00 32.04 H new ATOM 0 HG21 VAL A 560 8.586 -3.352 1.714 1.00 23.42 H new ATOM 0 HG22 VAL A 560 9.581 -4.825 1.615 1.00 23.42 H new ATOM 0 HG23 VAL A 560 9.059 -4.002 0.126 1.00 23.42 H new ATOM 311 N PHE A 561 5.792 -6.849 -1.040 1.00 3.13 N ATOM 312 CA PHE A 561 4.508 -7.459 -1.367 1.00 44.21 C ATOM 313 C PHE A 561 4.276 -7.460 -2.875 1.00 35.25 C ATOM 314 O PHE A 561 4.887 -6.697 -3.624 1.00 32.14 O ATOM 315 CB PHE A 561 3.372 -6.713 -0.664 1.00 64.42 C ATOM 316 CG PHE A 561 3.189 -7.114 0.771 1.00 23.43 C ATOM 317 CD1 PHE A 561 2.527 -8.287 1.098 1.00 60.11 C ATOM 318 CD2 PHE A 561 3.681 -6.319 1.795 1.00 70.03 C ATOM 319 CE1 PHE A 561 2.357 -8.658 2.419 1.00 40.43 C ATOM 320 CE2 PHE A 561 3.513 -6.686 3.117 1.00 43.33 C ATOM 321 CZ PHE A 561 2.851 -7.857 3.429 1.00 4.42 C ATOM 0 H PHE A 561 6.153 -6.217 -1.755 1.00 3.13 H new ATOM 0 HA PHE A 561 4.524 -8.492 -1.019 1.00 44.21 H new ATOM 0 HB2 PHE A 561 3.568 -5.642 -0.711 1.00 64.42 H new ATOM 0 HB3 PHE A 561 2.442 -6.891 -1.204 1.00 64.42 H new ATOM 0 HD1 PHE A 561 2.140 -8.918 0.312 1.00 60.11 H new ATOM 0 HD2 PHE A 561 4.201 -5.403 1.557 1.00 70.03 H new ATOM 0 HE1 PHE A 561 1.838 -9.574 2.661 1.00 40.43 H new ATOM 0 HE2 PHE A 561 3.899 -6.057 3.906 1.00 43.33 H new ATOM 0 HZ PHE A 561 2.720 -8.146 4.461 1.00 4.42 H new ATOM 331 N PRO A 562 3.371 -8.338 -3.332 1.00 74.45 N ATOM 332 CA PRO A 562 3.036 -8.461 -4.754 1.00 20.22 C ATOM 333 C PRO A 562 2.269 -7.250 -5.276 1.00 61.43 C ATOM 334 O PRO A 562 1.828 -6.389 -4.514 1.00 43.25 O ATOM 335 CB PRO A 562 2.157 -9.713 -4.804 1.00 53.34 C ATOM 336 CG PRO A 562 1.565 -9.815 -3.441 1.00 63.04 C ATOM 337 CD PRO A 562 2.605 -9.278 -2.497 1.00 43.23 C ATOM 0 HA PRO A 562 3.927 -8.524 -5.379 1.00 20.22 H new ATOM 0 HB2 PRO A 562 1.383 -9.623 -5.566 1.00 53.34 H new ATOM 0 HB3 PRO A 562 2.743 -10.599 -5.048 1.00 53.34 H new ATOM 0 HG2 PRO A 562 0.642 -9.240 -3.373 1.00 63.04 H new ATOM 0 HG3 PRO A 562 1.316 -10.848 -3.200 1.00 63.04 H new ATOM 0 HD2 PRO A 562 2.151 -8.778 -1.642 1.00 43.23 H new ATOM 0 HD3 PRO A 562 3.238 -10.073 -2.102 1.00 43.23 H new ATOM 345 N PRO A 563 2.106 -7.180 -6.605 1.00 32.42 N ATOM 346 CA PRO A 563 1.392 -6.079 -7.258 1.00 33.04 C ATOM 347 C PRO A 563 -0.107 -6.112 -6.977 1.00 64.52 C ATOM 348 O PRO A 563 -0.710 -5.093 -6.642 1.00 44.24 O ATOM 349 CB PRO A 563 1.663 -6.313 -8.746 1.00 74.51 C ATOM 350 CG PRO A 563 1.929 -7.775 -8.857 1.00 4.24 C ATOM 351 CD PRO A 563 2.605 -8.171 -7.574 1.00 4.44 C ATOM 0 HA PRO A 563 1.727 -5.106 -6.898 1.00 33.04 H new ATOM 0 HB2 PRO A 563 0.808 -6.019 -9.355 1.00 74.51 H new ATOM 0 HB3 PRO A 563 2.516 -5.728 -9.090 1.00 74.51 H new ATOM 0 HG2 PRO A 563 1.002 -8.331 -8.997 1.00 4.24 H new ATOM 0 HG3 PRO A 563 2.564 -7.992 -9.716 1.00 4.24 H new ATOM 0 HD2 PRO A 563 2.344 -9.188 -7.280 1.00 4.44 H new ATOM 0 HD3 PRO A 563 3.691 -8.134 -7.664 1.00 4.44 H new ATOM 359 N HIS A 564 -0.703 -7.293 -7.116 1.00 34.25 N ATOM 360 CA HIS A 564 -2.132 -7.459 -6.875 1.00 32.32 C ATOM 361 C HIS A 564 -2.521 -6.912 -5.504 1.00 63.32 C ATOM 362 O HIS A 564 -3.654 -6.479 -5.296 1.00 35.25 O ATOM 363 CB HIS A 564 -2.520 -8.935 -6.976 1.00 64.24 C ATOM 364 CG HIS A 564 -2.448 -9.664 -5.670 1.00 22.01 C ATOM 365 ND1 HIS A 564 -1.291 -10.245 -5.194 1.00 13.32 N ATOM 366 CD2 HIS A 564 -3.398 -9.903 -4.736 1.00 35.14 C ATOM 367 CE1 HIS A 564 -1.533 -10.811 -4.026 1.00 12.15 C ATOM 368 NE2 HIS A 564 -2.804 -10.618 -3.725 1.00 34.32 N ATOM 0 H HIS A 564 -0.219 -8.147 -7.394 1.00 34.25 H new ATOM 0 HA HIS A 564 -2.670 -6.896 -7.637 1.00 32.32 H new ATOM 0 HB2 HIS A 564 -3.534 -9.010 -7.369 1.00 64.24 H new ATOM 0 HB3 HIS A 564 -1.863 -9.427 -7.694 1.00 64.24 H new ATOM 0 HD2 HIS A 564 -4.431 -9.590 -4.778 1.00 35.14 H new ATOM 0 HE1 HIS A 564 -0.814 -11.342 -3.420 1.00 12.15 H new ATOM 0 HE2 HIS A 564 -3.269 -10.947 -2.879 1.00 34.32 H new ATOM 377 N LEU A 565 -1.573 -6.936 -4.574 1.00 5.21 N ATOM 378 CA LEU A 565 -1.816 -6.443 -3.222 1.00 45.03 C ATOM 379 C LEU A 565 -1.633 -4.930 -3.153 1.00 62.03 C ATOM 380 O LEU A 565 -2.565 -4.196 -2.828 1.00 34.24 O ATOM 381 CB LEU A 565 -0.872 -7.127 -2.232 1.00 21.14 C ATOM 382 CG LEU A 565 -1.464 -8.291 -1.436 1.00 24.51 C ATOM 383 CD1 LEU A 565 -0.413 -8.902 -0.522 1.00 31.35 C ATOM 384 CD2 LEU A 565 -2.670 -7.829 -0.631 1.00 65.01 C ATOM 0 H LEU A 565 -0.630 -7.291 -4.731 1.00 5.21 H new ATOM 0 HA LEU A 565 -2.846 -6.679 -2.955 1.00 45.03 H new ATOM 0 HB2 LEU A 565 -0.004 -7.492 -2.781 1.00 21.14 H new ATOM 0 HB3 LEU A 565 -0.511 -6.378 -1.528 1.00 21.14 H new ATOM 0 HG LEU A 565 -1.794 -9.056 -2.139 1.00 24.51 H new ATOM 0 HD11 LEU A 565 -0.853 -9.729 0.036 1.00 31.35 H new ATOM 0 HD12 LEU A 565 0.420 -9.271 -1.121 1.00 31.35 H new ATOM 0 HD13 LEU A 565 -0.052 -8.145 0.174 1.00 31.35 H new ATOM 0 HD21 LEU A 565 -3.078 -8.671 -0.071 1.00 65.01 H new ATOM 0 HD22 LEU A 565 -2.366 -7.045 0.063 1.00 65.01 H new ATOM 0 HD23 LEU A 565 -3.431 -7.440 -1.307 1.00 65.01 H new ATOM 396 N VAL A 566 -0.425 -4.470 -3.465 1.00 75.22 N ATOM 397 CA VAL A 566 -0.121 -3.044 -3.443 1.00 34.44 C ATOM 398 C VAL A 566 -1.154 -2.249 -4.231 1.00 75.32 C ATOM 399 O VAL A 566 -1.705 -1.266 -3.737 1.00 12.14 O ATOM 400 CB VAL A 566 1.279 -2.761 -4.018 1.00 54.52 C ATOM 401 CG1 VAL A 566 1.587 -1.272 -3.963 1.00 43.25 C ATOM 402 CG2 VAL A 566 2.335 -3.560 -3.271 1.00 32.12 C ATOM 0 H VAL A 566 0.359 -5.064 -3.736 1.00 75.22 H new ATOM 0 HA VAL A 566 -0.147 -2.730 -2.399 1.00 34.44 H new ATOM 0 HB VAL A 566 1.293 -3.073 -5.062 1.00 54.52 H new ATOM 0 HG11 VAL A 566 2.580 -1.091 -4.373 1.00 43.25 H new ATOM 0 HG12 VAL A 566 0.847 -0.726 -4.548 1.00 43.25 H new ATOM 0 HG13 VAL A 566 1.554 -0.932 -2.928 1.00 43.25 H new ATOM 0 HG21 VAL A 566 3.318 -3.347 -3.692 1.00 32.12 H new ATOM 0 HG22 VAL A 566 2.323 -3.282 -2.217 1.00 32.12 H new ATOM 0 HG23 VAL A 566 2.122 -4.625 -3.368 1.00 32.12 H new ATOM 412 N GLU A 567 -1.414 -2.682 -5.461 1.00 42.21 N ATOM 413 CA GLU A 567 -2.382 -2.009 -6.320 1.00 30.42 C ATOM 414 C GLU A 567 -3.726 -1.861 -5.612 1.00 42.01 C ATOM 415 O GLU A 567 -4.463 -0.907 -5.853 1.00 12.05 O ATOM 416 CB GLU A 567 -2.563 -2.785 -7.626 1.00 15.41 C ATOM 417 CG GLU A 567 -1.449 -2.552 -8.632 1.00 2.41 C ATOM 418 CD GLU A 567 -1.830 -2.982 -10.036 1.00 22.22 C ATOM 419 OE1 GLU A 567 -1.000 -2.813 -10.954 1.00 12.24 O ATOM 420 OE2 GLU A 567 -2.958 -3.489 -10.216 1.00 4.45 O ATOM 0 H GLU A 567 -0.968 -3.496 -5.885 1.00 42.21 H new ATOM 0 HA GLU A 567 -1.999 -1.014 -6.547 1.00 30.42 H new ATOM 0 HB2 GLU A 567 -2.621 -3.850 -7.401 1.00 15.41 H new ATOM 0 HB3 GLU A 567 -3.514 -2.503 -8.078 1.00 15.41 H new ATOM 0 HG2 GLU A 567 -1.186 -1.494 -8.639 1.00 2.41 H new ATOM 0 HG3 GLU A 567 -0.560 -3.099 -8.317 1.00 2.41 H new ATOM 428 N ALA A 568 -4.036 -2.814 -4.739 1.00 42.11 N ATOM 429 CA ALA A 568 -5.289 -2.790 -3.995 1.00 14.33 C ATOM 430 C ALA A 568 -5.178 -1.901 -2.761 1.00 50.10 C ATOM 431 O ALA A 568 -5.931 -0.939 -2.606 1.00 61.23 O ATOM 432 CB ALA A 568 -5.694 -4.202 -3.597 1.00 11.35 C ATOM 0 H ALA A 568 -3.436 -3.612 -4.530 1.00 42.11 H new ATOM 0 HA ALA A 568 -6.060 -2.372 -4.643 1.00 14.33 H new ATOM 0 HB1 ALA A 568 -6.632 -4.169 -3.042 1.00 11.35 H new ATOM 0 HB2 ALA A 568 -5.824 -4.809 -4.493 1.00 11.35 H new ATOM 0 HB3 ALA A 568 -4.917 -4.641 -2.971 1.00 11.35 H new ATOM 438 N VAL A 569 -4.234 -2.229 -1.884 1.00 12.40 N ATOM 439 CA VAL A 569 -4.025 -1.460 -0.664 1.00 24.23 C ATOM 440 C VAL A 569 -3.850 0.023 -0.971 1.00 73.25 C ATOM 441 O VAL A 569 -4.313 0.881 -0.220 1.00 53.24 O ATOM 442 CB VAL A 569 -2.790 -1.961 0.110 1.00 15.13 C ATOM 443 CG1 VAL A 569 -2.675 -1.249 1.450 1.00 71.23 C ATOM 444 CG2 VAL A 569 -2.858 -3.468 0.302 1.00 42.02 C ATOM 0 H VAL A 569 -3.602 -3.022 -1.996 1.00 12.40 H new ATOM 0 HA VAL A 569 -4.913 -1.598 -0.047 1.00 24.23 H new ATOM 0 HB VAL A 569 -1.899 -1.732 -0.474 1.00 15.13 H new ATOM 0 HG11 VAL A 569 -1.797 -1.615 1.983 1.00 71.23 H new ATOM 0 HG12 VAL A 569 -2.577 -0.176 1.285 1.00 71.23 H new ATOM 0 HG13 VAL A 569 -3.568 -1.445 2.044 1.00 71.23 H new ATOM 0 HG21 VAL A 569 -1.978 -3.805 0.850 1.00 42.02 H new ATOM 0 HG22 VAL A 569 -3.756 -3.723 0.865 1.00 42.02 H new ATOM 0 HG23 VAL A 569 -2.889 -3.958 -0.671 1.00 42.02 H new ATOM 454 N MET A 570 -3.180 0.316 -2.081 1.00 0.45 N ATOM 455 CA MET A 570 -2.946 1.697 -2.489 1.00 61.11 C ATOM 456 C MET A 570 -4.264 2.447 -2.651 1.00 14.12 C ATOM 457 O MET A 570 -4.317 3.669 -2.507 1.00 24.22 O ATOM 458 CB MET A 570 -2.159 1.737 -3.800 1.00 50.42 C ATOM 459 CG MET A 570 -0.657 1.600 -3.612 1.00 72.31 C ATOM 460 SD MET A 570 0.279 2.763 -4.624 1.00 32.45 S ATOM 461 CE MET A 570 1.914 2.588 -3.914 1.00 12.43 C ATOM 0 H MET A 570 -2.790 -0.383 -2.713 1.00 0.45 H new ATOM 0 HA MET A 570 -2.364 2.186 -1.708 1.00 61.11 H new ATOM 0 HB2 MET A 570 -2.510 0.935 -4.450 1.00 50.42 H new ATOM 0 HB3 MET A 570 -2.369 2.676 -4.311 1.00 50.42 H new ATOM 0 HG2 MET A 570 -0.410 1.758 -2.562 1.00 72.31 H new ATOM 0 HG3 MET A 570 -0.355 0.583 -3.861 1.00 72.31 H new ATOM 0 HE1 MET A 570 2.326 3.575 -3.701 1.00 12.43 H new ATOM 0 HE2 MET A 570 1.850 2.014 -2.989 1.00 12.43 H new ATOM 0 HE3 MET A 570 2.563 2.068 -4.619 1.00 12.43 H new ATOM 471 N ARG A 571 -5.328 1.708 -2.950 1.00 72.10 N ATOM 472 CA ARG A 571 -6.646 2.304 -3.132 1.00 74.32 C ATOM 473 C ARG A 571 -7.286 2.630 -1.786 1.00 42.33 C ATOM 474 O ARG A 571 -8.248 3.395 -1.714 1.00 3.14 O ATOM 475 CB ARG A 571 -7.552 1.358 -3.924 1.00 1.12 C ATOM 476 CG ARG A 571 -8.651 2.072 -4.694 1.00 22.42 C ATOM 477 CD ARG A 571 -9.931 2.167 -3.878 1.00 22.43 C ATOM 478 NE ARG A 571 -11.123 2.034 -4.711 1.00 50.04 N ATOM 479 CZ ARG A 571 -11.608 0.867 -5.119 1.00 73.22 C ATOM 480 NH1 ARG A 571 -11.008 -0.263 -4.773 1.00 4.41 N ATOM 481 NH2 ARG A 571 -12.697 0.829 -5.877 1.00 32.33 N ATOM 0 H ARG A 571 -5.303 0.696 -3.071 1.00 72.10 H new ATOM 0 HA ARG A 571 -6.524 3.232 -3.691 1.00 74.32 H new ATOM 0 HB2 ARG A 571 -6.943 0.785 -4.623 1.00 1.12 H new ATOM 0 HB3 ARG A 571 -8.006 0.643 -3.238 1.00 1.12 H new ATOM 0 HG2 ARG A 571 -8.316 3.073 -4.965 1.00 22.42 H new ATOM 0 HG3 ARG A 571 -8.850 1.540 -5.624 1.00 22.42 H new ATOM 0 HD2 ARG A 571 -9.933 1.388 -3.115 1.00 22.43 H new ATOM 0 HD3 ARG A 571 -9.958 3.124 -3.357 1.00 22.43 H new ATOM 0 HE ARG A 571 -11.610 2.884 -4.995 1.00 50.04 H new ATOM 0 HH11 ARG A 571 -10.171 -0.238 -4.191 1.00 4.41 H new ATOM 0 HH12 ARG A 571 -11.384 -1.157 -5.088 1.00 4.41 H new ATOM 0 HH21 ARG A 571 -13.161 1.696 -6.146 1.00 32.33 H new ATOM 0 HH22 ARG A 571 -13.069 -0.067 -6.190 1.00 32.33 H new ATOM 495 N ARG A 572 -6.747 2.044 -0.722 1.00 25.21 N ATOM 496 CA ARG A 572 -7.266 2.270 0.621 1.00 43.24 C ATOM 497 C ARG A 572 -6.664 3.533 1.230 1.00 33.43 C ATOM 498 O ARG A 572 -7.371 4.343 1.830 1.00 13.31 O ATOM 499 CB ARG A 572 -6.968 1.066 1.516 1.00 51.40 C ATOM 500 CG ARG A 572 -7.597 1.163 2.896 1.00 32.23 C ATOM 501 CD ARG A 572 -7.336 -0.091 3.716 1.00 1.13 C ATOM 502 NE ARG A 572 -7.932 -0.008 5.047 1.00 34.24 N ATOM 503 CZ ARG A 572 -9.222 -0.214 5.288 1.00 20.14 C ATOM 504 NH1 ARG A 572 -10.046 -0.513 4.295 1.00 52.23 N ATOM 505 NH2 ARG A 572 -9.689 -0.121 6.527 1.00 72.13 N ATOM 0 H ARG A 572 -5.950 1.409 -0.764 1.00 25.21 H new ATOM 0 HA ARG A 572 -8.346 2.401 0.549 1.00 43.24 H new ATOM 0 HB2 ARG A 572 -7.327 0.161 1.025 1.00 51.40 H new ATOM 0 HB3 ARG A 572 -5.888 0.963 1.624 1.00 51.40 H new ATOM 0 HG2 ARG A 572 -7.197 2.031 3.419 1.00 32.23 H new ATOM 0 HG3 ARG A 572 -8.671 1.318 2.797 1.00 32.23 H new ATOM 0 HD2 ARG A 572 -7.739 -0.957 3.192 1.00 1.13 H new ATOM 0 HD3 ARG A 572 -6.261 -0.246 3.809 1.00 1.13 H new ATOM 0 HE ARG A 572 -7.325 0.221 5.834 1.00 34.24 H new ATOM 0 HH11 ARG A 572 -9.691 -0.586 3.342 1.00 52.23 H new ATOM 0 HH12 ARG A 572 -11.036 -0.671 4.484 1.00 52.23 H new ATOM 0 HH21 ARG A 572 -9.057 0.109 7.294 1.00 72.13 H new ATOM 0 HH22 ARG A 572 -10.680 -0.279 6.712 1.00 72.13 H new ATOM 519 N PHE A 573 -5.354 3.692 1.075 1.00 41.11 N ATOM 520 CA PHE A 573 -4.656 4.856 1.610 1.00 23.51 C ATOM 521 C PHE A 573 -4.092 5.718 0.486 1.00 71.00 C ATOM 522 O PHE A 573 -2.884 5.764 0.251 1.00 51.13 O ATOM 523 CB PHE A 573 -3.527 4.414 2.545 1.00 75.22 C ATOM 524 CG PHE A 573 -4.003 4.018 3.913 1.00 34.34 C ATOM 525 CD1 PHE A 573 -4.804 2.900 4.087 1.00 33.21 C ATOM 526 CD2 PHE A 573 -3.648 4.762 5.026 1.00 12.35 C ATOM 527 CE1 PHE A 573 -5.243 2.535 5.345 1.00 34.31 C ATOM 528 CE2 PHE A 573 -4.084 4.401 6.287 1.00 20.44 C ATOM 529 CZ PHE A 573 -4.882 3.285 6.447 1.00 22.41 C ATOM 0 H PHE A 573 -4.754 3.030 0.583 1.00 41.11 H new ATOM 0 HA PHE A 573 -5.374 5.451 2.173 1.00 23.51 H new ATOM 0 HB2 PHE A 573 -3.001 3.572 2.094 1.00 75.22 H new ATOM 0 HB3 PHE A 573 -2.806 5.226 2.641 1.00 75.22 H new ATOM 0 HD1 PHE A 573 -5.088 2.308 3.230 1.00 33.21 H new ATOM 0 HD2 PHE A 573 -3.023 5.635 4.907 1.00 12.35 H new ATOM 0 HE1 PHE A 573 -5.869 1.663 5.467 1.00 34.31 H new ATOM 0 HE2 PHE A 573 -3.801 4.991 7.146 1.00 20.44 H new ATOM 0 HZ PHE A 573 -5.223 3.000 7.431 1.00 22.41 H new ATOM 539 N PRO A 574 -4.986 6.417 -0.229 1.00 15.42 N ATOM 540 CA PRO A 574 -4.602 7.290 -1.342 1.00 4.44 C ATOM 541 C PRO A 574 -3.858 8.536 -0.870 1.00 54.21 C ATOM 542 O PRO A 574 -3.331 9.298 -1.681 1.00 1.01 O ATOM 543 CB PRO A 574 -5.943 7.675 -1.970 1.00 11.02 C ATOM 544 CG PRO A 574 -6.933 7.541 -0.865 1.00 20.11 C ATOM 545 CD PRO A 574 -6.442 6.409 -0.005 1.00 4.41 C ATOM 0 HA PRO A 574 -3.919 6.794 -2.032 1.00 4.44 H new ATOM 0 HB2 PRO A 574 -5.920 8.693 -2.359 1.00 11.02 H new ATOM 0 HB3 PRO A 574 -6.191 7.020 -2.805 1.00 11.02 H new ATOM 0 HG2 PRO A 574 -7.005 8.465 -0.291 1.00 20.11 H new ATOM 0 HG3 PRO A 574 -7.928 7.331 -1.256 1.00 20.11 H new ATOM 0 HD2 PRO A 574 -6.688 6.566 1.045 1.00 4.41 H new ATOM 0 HD3 PRO A 574 -6.888 5.459 -0.298 1.00 4.41 H new ATOM 553 N GLN A 575 -3.819 8.735 0.443 1.00 24.20 N ATOM 554 CA GLN A 575 -3.139 9.889 1.020 1.00 21.43 C ATOM 555 C GLN A 575 -1.871 9.463 1.752 1.00 31.44 C ATOM 556 O GLN A 575 -1.024 10.293 2.085 1.00 54.21 O ATOM 557 CB GLN A 575 -4.072 10.629 1.980 1.00 31.54 C ATOM 558 CG GLN A 575 -4.282 9.908 3.302 1.00 23.41 C ATOM 559 CD GLN A 575 -5.334 10.572 4.168 1.00 33.34 C ATOM 560 OE1 GLN A 575 -6.235 9.911 4.687 1.00 1.40 O ATOM 561 NE2 GLN A 575 -5.226 11.885 4.330 1.00 23.22 N ATOM 0 H GLN A 575 -4.250 8.113 1.127 1.00 24.20 H new ATOM 0 HA GLN A 575 -2.860 10.559 0.207 1.00 21.43 H new ATOM 0 HB2 GLN A 575 -3.664 11.621 2.177 1.00 31.54 H new ATOM 0 HB3 GLN A 575 -5.038 10.772 1.496 1.00 31.54 H new ATOM 0 HG2 GLN A 575 -4.576 8.877 3.106 1.00 23.41 H new ATOM 0 HG3 GLN A 575 -3.338 9.873 3.846 1.00 23.41 H new ATOM 0 HE21 GLN A 575 -4.464 12.393 3.882 1.00 23.22 H new ATOM 0 HE22 GLN A 575 -5.905 12.386 4.903 1.00 23.22 H new ATOM 570 N LEU A 576 -1.746 8.164 2.002 1.00 43.22 N ATOM 571 CA LEU A 576 -0.580 7.627 2.696 1.00 44.14 C ATOM 572 C LEU A 576 0.008 6.442 1.936 1.00 14.03 C ATOM 573 O LEU A 576 -0.605 5.377 1.854 1.00 12.12 O ATOM 574 CB LEU A 576 -0.959 7.201 4.115 1.00 63.34 C ATOM 575 CG LEU A 576 -0.344 8.022 5.249 1.00 71.13 C ATOM 576 CD1 LEU A 576 -0.733 7.442 6.600 1.00 62.43 C ATOM 577 CD2 LEU A 576 1.170 8.081 5.106 1.00 73.11 C ATOM 0 H LEU A 576 -2.437 7.463 1.735 1.00 43.22 H new ATOM 0 HA LEU A 576 0.175 8.411 2.748 1.00 44.14 H new ATOM 0 HB2 LEU A 576 -2.044 7.245 4.209 1.00 63.34 H new ATOM 0 HB3 LEU A 576 -0.670 6.159 4.250 1.00 63.34 H new ATOM 0 HG LEU A 576 -0.733 9.038 5.188 1.00 71.13 H new ATOM 0 HD11 LEU A 576 -0.286 8.039 7.395 1.00 62.43 H new ATOM 0 HD12 LEU A 576 -1.818 7.455 6.703 1.00 62.43 H new ATOM 0 HD13 LEU A 576 -0.374 6.415 6.672 1.00 62.43 H new ATOM 0 HD21 LEU A 576 1.590 8.669 5.922 1.00 73.11 H new ATOM 0 HD22 LEU A 576 1.578 7.071 5.140 1.00 73.11 H new ATOM 0 HD23 LEU A 576 1.428 8.545 4.154 1.00 73.11 H new ATOM 589 N LEU A 577 1.200 6.633 1.384 1.00 42.32 N ATOM 590 CA LEU A 577 1.873 5.580 0.631 1.00 23.33 C ATOM 591 C LEU A 577 3.247 5.280 1.224 1.00 42.45 C ATOM 592 O LEU A 577 4.224 5.967 0.927 1.00 65.45 O ATOM 593 CB LEU A 577 2.016 5.984 -0.837 1.00 23.11 C ATOM 594 CG LEU A 577 0.748 5.883 -1.687 1.00 5.25 C ATOM 595 CD1 LEU A 577 0.154 4.487 -1.593 1.00 60.34 C ATOM 596 CD2 LEU A 577 -0.269 6.928 -1.253 1.00 51.23 C ATOM 0 H LEU A 577 1.721 7.508 1.443 1.00 42.32 H new ATOM 0 HA LEU A 577 1.264 4.678 0.694 1.00 23.33 H new ATOM 0 HB2 LEU A 577 2.375 7.012 -0.877 1.00 23.11 H new ATOM 0 HB3 LEU A 577 2.785 5.360 -1.292 1.00 23.11 H new ATOM 0 HG LEU A 577 1.013 6.074 -2.727 1.00 5.25 H new ATOM 0 HD11 LEU A 577 -0.747 4.433 -2.204 1.00 60.34 H new ATOM 0 HD12 LEU A 577 0.880 3.758 -1.952 1.00 60.34 H new ATOM 0 HD13 LEU A 577 -0.097 4.268 -0.555 1.00 60.34 H new ATOM 0 HD21 LEU A 577 -1.165 6.842 -1.868 1.00 51.23 H new ATOM 0 HD22 LEU A 577 -0.531 6.769 -0.207 1.00 51.23 H new ATOM 0 HD23 LEU A 577 0.159 7.923 -1.372 1.00 51.23 H new ATOM 608 N ASP A 578 3.313 4.250 2.061 1.00 43.44 N ATOM 609 CA ASP A 578 4.568 3.858 2.693 1.00 73.21 C ATOM 610 C ASP A 578 4.830 2.367 2.501 1.00 14.31 C ATOM 611 O ASP A 578 3.909 1.568 2.330 1.00 21.55 O ATOM 612 CB ASP A 578 4.540 4.196 4.184 1.00 34.22 C ATOM 613 CG ASP A 578 5.452 5.355 4.531 1.00 3.35 C ATOM 614 OD1 ASP A 578 5.441 6.362 3.792 1.00 42.24 O ATOM 615 OD2 ASP A 578 6.176 5.257 5.544 1.00 45.51 O ATOM 0 H ASP A 578 2.513 3.672 2.317 1.00 43.44 H new ATOM 0 HA ASP A 578 5.376 4.415 2.218 1.00 73.21 H new ATOM 0 HB2 ASP A 578 3.519 4.439 4.479 1.00 34.22 H new ATOM 0 HB3 ASP A 578 4.837 3.319 4.758 1.00 34.22 H new ATOM 621 N PRO A 579 6.114 1.984 2.527 1.00 65.05 N ATOM 622 CA PRO A 579 6.527 0.587 2.357 1.00 13.31 C ATOM 623 C PRO A 579 6.142 -0.280 3.550 1.00 41.14 C ATOM 624 O PRO A 579 5.657 -1.399 3.384 1.00 32.30 O ATOM 625 CB PRO A 579 8.049 0.680 2.233 1.00 64.11 C ATOM 626 CG PRO A 579 8.412 1.938 2.944 1.00 41.03 C ATOM 627 CD PRO A 579 7.263 2.883 2.725 1.00 53.15 C ATOM 0 HA PRO A 579 6.043 0.120 1.499 1.00 13.31 H new ATOM 0 HB2 PRO A 579 8.536 -0.184 2.684 1.00 64.11 H new ATOM 0 HB3 PRO A 579 8.360 0.712 1.189 1.00 64.11 H new ATOM 0 HG2 PRO A 579 8.569 1.754 4.007 1.00 41.03 H new ATOM 0 HG3 PRO A 579 9.340 2.354 2.552 1.00 41.03 H new ATOM 0 HD2 PRO A 579 7.115 3.541 3.581 1.00 53.15 H new ATOM 0 HD3 PRO A 579 7.428 3.521 1.857 1.00 53.15 H new ATOM 635 N GLN A 580 6.360 0.244 4.752 1.00 23.51 N ATOM 636 CA GLN A 580 6.035 -0.485 5.972 1.00 24.34 C ATOM 637 C GLN A 580 4.547 -0.384 6.287 1.00 14.12 C ATOM 638 O GLN A 580 3.903 -1.382 6.611 1.00 50.35 O ATOM 639 CB GLN A 580 6.855 0.054 7.146 1.00 13.21 C ATOM 640 CG GLN A 580 8.301 -0.416 7.146 1.00 2.34 C ATOM 641 CD GLN A 580 9.274 0.689 7.507 1.00 53.41 C ATOM 642 OE1 GLN A 580 10.090 0.541 8.415 1.00 5.12 O ATOM 643 NE2 GLN A 580 9.192 1.807 6.794 1.00 73.45 N ATOM 0 H GLN A 580 6.760 1.170 4.907 1.00 23.51 H new ATOM 0 HA GLN A 580 6.283 -1.535 5.815 1.00 24.34 H new ATOM 0 HB2 GLN A 580 6.836 1.144 7.122 1.00 13.21 H new ATOM 0 HB3 GLN A 580 6.382 -0.252 8.079 1.00 13.21 H new ATOM 0 HG2 GLN A 580 8.412 -1.238 7.853 1.00 2.34 H new ATOM 0 HG3 GLN A 580 8.552 -0.808 6.160 1.00 2.34 H new ATOM 0 HE21 GLN A 580 8.500 1.887 6.049 1.00 73.45 H new ATOM 0 HE22 GLN A 580 9.821 2.585 6.991 1.00 73.45 H new ATOM 652 N GLN A 581 4.008 0.827 6.190 1.00 11.34 N ATOM 653 CA GLN A 581 2.594 1.057 6.466 1.00 50.42 C ATOM 654 C GLN A 581 1.721 0.092 5.673 1.00 34.13 C ATOM 655 O GLN A 581 0.902 -0.632 6.243 1.00 52.33 O ATOM 656 CB GLN A 581 2.217 2.501 6.128 1.00 14.23 C ATOM 657 CG GLN A 581 2.731 3.516 7.136 1.00 12.42 C ATOM 658 CD GLN A 581 2.499 4.947 6.692 1.00 2.51 C ATOM 659 OE1 GLN A 581 1.405 5.306 6.259 1.00 55.34 O ATOM 660 NE2 GLN A 581 3.533 5.774 6.798 1.00 63.11 N ATOM 0 H GLN A 581 4.528 1.663 5.923 1.00 11.34 H new ATOM 0 HA GLN A 581 2.423 0.883 7.528 1.00 50.42 H new ATOM 0 HB2 GLN A 581 2.610 2.749 5.142 1.00 14.23 H new ATOM 0 HB3 GLN A 581 1.132 2.580 6.067 1.00 14.23 H new ATOM 0 HG2 GLN A 581 2.238 3.352 8.094 1.00 12.42 H new ATOM 0 HG3 GLN A 581 3.798 3.357 7.295 1.00 12.42 H new ATOM 0 HE21 GLN A 581 4.423 5.434 7.163 1.00 63.11 H new ATOM 0 HE22 GLN A 581 3.437 6.749 6.515 1.00 63.11 H new ATOM 669 N LEU A 582 1.898 0.085 4.356 1.00 24.03 N ATOM 670 CA LEU A 582 1.126 -0.793 3.484 1.00 54.51 C ATOM 671 C LEU A 582 1.192 -2.237 3.969 1.00 71.33 C ATOM 672 O LEU A 582 0.257 -3.012 3.769 1.00 14.23 O ATOM 673 CB LEU A 582 1.642 -0.700 2.048 1.00 43.32 C ATOM 674 CG LEU A 582 1.312 0.591 1.297 1.00 12.33 C ATOM 675 CD1 LEU A 582 2.018 0.621 -0.050 1.00 33.21 C ATOM 676 CD2 LEU A 582 -0.193 0.732 1.116 1.00 42.41 C ATOM 0 H LEU A 582 2.570 0.678 3.869 1.00 24.03 H new ATOM 0 HA LEU A 582 0.086 -0.468 3.511 1.00 54.51 H new ATOM 0 HB2 LEU A 582 2.725 -0.820 2.064 1.00 43.32 H new ATOM 0 HB3 LEU A 582 1.237 -1.539 1.483 1.00 43.32 H new ATOM 0 HG LEU A 582 1.668 1.434 1.889 1.00 12.33 H new ATOM 0 HD11 LEU A 582 1.771 1.547 -0.570 1.00 33.21 H new ATOM 0 HD12 LEU A 582 3.096 0.567 0.103 1.00 33.21 H new ATOM 0 HD13 LEU A 582 1.694 -0.229 -0.650 1.00 33.21 H new ATOM 0 HD21 LEU A 582 -0.410 1.656 0.580 1.00 42.41 H new ATOM 0 HD22 LEU A 582 -0.572 -0.116 0.546 1.00 42.41 H new ATOM 0 HD23 LEU A 582 -0.676 0.757 2.093 1.00 42.41 H new ATOM 688 N ALA A 583 2.301 -2.591 4.608 1.00 44.11 N ATOM 689 CA ALA A 583 2.488 -3.941 5.125 1.00 71.22 C ATOM 690 C ALA A 583 1.483 -4.250 6.230 1.00 4.44 C ATOM 691 O ALA A 583 0.915 -5.340 6.279 1.00 62.24 O ATOM 692 CB ALA A 583 3.909 -4.120 5.636 1.00 4.23 C ATOM 0 H ALA A 583 3.085 -1.961 4.780 1.00 44.11 H new ATOM 0 HA ALA A 583 2.318 -4.642 4.308 1.00 71.22 H new ATOM 0 HB1 ALA A 583 4.033 -5.133 6.019 1.00 4.23 H new ATOM 0 HB2 ALA A 583 4.613 -3.951 4.821 1.00 4.23 H new ATOM 0 HB3 ALA A 583 4.101 -3.404 6.435 1.00 4.23 H new ATOM 698 N ALA A 584 1.270 -3.282 7.115 1.00 25.45 N ATOM 699 CA ALA A 584 0.333 -3.450 8.220 1.00 62.12 C ATOM 700 C ALA A 584 -1.084 -3.681 7.707 1.00 23.52 C ATOM 701 O ALA A 584 -1.805 -4.539 8.216 1.00 61.32 O ATOM 702 CB ALA A 584 0.374 -2.235 9.136 1.00 72.30 C ATOM 0 H ALA A 584 1.733 -2.374 7.089 1.00 25.45 H new ATOM 0 HA ALA A 584 0.633 -4.330 8.789 1.00 62.12 H new ATOM 0 HB1 ALA A 584 -0.330 -2.374 9.956 1.00 72.30 H new ATOM 0 HB2 ALA A 584 1.380 -2.116 9.538 1.00 72.30 H new ATOM 0 HB3 ALA A 584 0.101 -1.344 8.571 1.00 72.30 H new ATOM 708 N GLU A 585 -1.476 -2.910 6.698 1.00 21.20 N ATOM 709 CA GLU A 585 -2.809 -3.031 6.119 1.00 74.53 C ATOM 710 C GLU A 585 -2.986 -4.386 5.438 1.00 23.03 C ATOM 711 O GLU A 585 -3.994 -5.065 5.636 1.00 42.41 O ATOM 712 CB GLU A 585 -3.054 -1.907 5.110 1.00 35.34 C ATOM 713 CG GLU A 585 -3.112 -0.526 5.741 1.00 45.02 C ATOM 714 CD GLU A 585 -2.592 0.559 4.818 1.00 44.21 C ATOM 715 OE1 GLU A 585 -1.726 1.346 5.257 1.00 53.11 O ATOM 716 OE2 GLU A 585 -3.048 0.621 3.657 1.00 13.50 O ATOM 0 H GLU A 585 -0.891 -2.196 6.265 1.00 21.20 H new ATOM 0 HA GLU A 585 -3.536 -2.951 6.927 1.00 74.53 H new ATOM 0 HB2 GLU A 585 -2.262 -1.923 4.362 1.00 35.34 H new ATOM 0 HB3 GLU A 585 -3.991 -2.098 4.586 1.00 35.34 H new ATOM 0 HG2 GLU A 585 -4.142 -0.300 6.018 1.00 45.02 H new ATOM 0 HG3 GLU A 585 -2.528 -0.526 6.661 1.00 45.02 H new ATOM 724 N ILE A 586 -1.999 -4.773 4.637 1.00 5.24 N ATOM 725 CA ILE A 586 -2.044 -6.045 3.929 1.00 32.32 C ATOM 726 C ILE A 586 -2.150 -7.214 4.904 1.00 40.22 C ATOM 727 O ILE A 586 -2.826 -8.207 4.630 1.00 52.42 O ATOM 728 CB ILE A 586 -0.799 -6.242 3.045 1.00 72.15 C ATOM 729 CG1 ILE A 586 -0.715 -5.135 1.992 1.00 72.14 C ATOM 730 CG2 ILE A 586 -0.832 -7.610 2.380 1.00 72.40 C ATOM 731 CD1 ILE A 586 0.698 -4.835 1.543 1.00 42.33 C ATOM 0 H ILE A 586 -1.158 -4.223 4.462 1.00 5.24 H new ATOM 0 HA ILE A 586 -2.930 -6.021 3.295 1.00 32.32 H new ATOM 0 HB ILE A 586 0.088 -6.187 3.676 1.00 72.15 H new ATOM 0 HG12 ILE A 586 -1.310 -5.423 1.125 1.00 72.14 H new ATOM 0 HG13 ILE A 586 -1.160 -4.226 2.396 1.00 72.14 H new ATOM 0 HG21 ILE A 586 0.055 -7.734 1.758 1.00 72.40 H new ATOM 0 HG22 ILE A 586 -0.850 -8.386 3.145 1.00 72.40 H new ATOM 0 HG23 ILE A 586 -1.724 -7.691 1.759 1.00 72.40 H new ATOM 0 HD11 ILE A 586 0.682 -4.041 0.797 1.00 42.33 H new ATOM 0 HD12 ILE A 586 1.292 -4.516 2.399 1.00 42.33 H new ATOM 0 HD13 ILE A 586 1.140 -5.732 1.109 1.00 42.33 H new ATOM 743 N LEU A 587 -1.481 -7.088 6.045 1.00 42.34 N ATOM 744 CA LEU A 587 -1.500 -8.132 7.063 1.00 34.20 C ATOM 745 C LEU A 587 -2.932 -8.483 7.455 1.00 72.13 C ATOM 746 O LEU A 587 -3.248 -9.644 7.715 1.00 34.32 O ATOM 747 CB LEU A 587 -0.717 -7.684 8.297 1.00 12.03 C ATOM 748 CG LEU A 587 0.779 -8.001 8.296 1.00 54.52 C ATOM 749 CD1 LEU A 587 1.519 -7.084 9.256 1.00 64.45 C ATOM 750 CD2 LEU A 587 1.014 -9.460 8.658 1.00 42.11 C ATOM 0 H LEU A 587 -0.918 -6.273 6.288 1.00 42.34 H new ATOM 0 HA LEU A 587 -1.028 -9.021 6.645 1.00 34.20 H new ATOM 0 HB2 LEU A 587 -0.839 -6.607 8.409 1.00 12.03 H new ATOM 0 HB3 LEU A 587 -1.166 -8.148 9.175 1.00 12.03 H new ATOM 0 HG LEU A 587 1.168 -7.830 7.292 1.00 54.52 H new ATOM 0 HD11 LEU A 587 2.582 -7.324 9.242 1.00 64.45 H new ATOM 0 HD12 LEU A 587 1.377 -6.047 8.951 1.00 64.45 H new ATOM 0 HD13 LEU A 587 1.129 -7.222 10.264 1.00 64.45 H new ATOM 0 HD21 LEU A 587 2.084 -9.668 8.653 1.00 42.11 H new ATOM 0 HD22 LEU A 587 0.611 -9.658 9.651 1.00 42.11 H new ATOM 0 HD23 LEU A 587 0.516 -10.100 7.930 1.00 42.11 H new