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 79:sc= 1.15 USER MOD Single : A 556 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0155) USER MOD Single : A 558 CYS SG : rot 53:sc= 0.747 USER MOD Single : A 564 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -118:sc= -3.7! (180deg=-10.4!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.545 X(o=-0.55,f=-0.05) USER MOD Single : A 581 GLN : amide:sc= -1.64 K(o=-1.6,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.742 11.927 -5.613 1.00 33.41 N ATOM 107 CA LYS A 548 7.132 11.555 -5.380 1.00 31.30 C ATOM 108 C LYS A 548 7.227 10.403 -4.383 1.00 45.31 C ATOM 109 O LYS A 548 8.111 9.553 -4.488 1.00 20.45 O ATOM 110 CB LYS A 548 7.924 12.758 -4.863 1.00 33.52 C ATOM 111 CG LYS A 548 9.428 12.602 -5.004 1.00 30.41 C ATOM 112 CD LYS A 548 10.167 13.816 -4.466 1.00 61.21 C ATOM 113 CE LYS A 548 11.665 13.566 -4.386 1.00 44.02 C ATOM 114 NZ LYS A 548 12.440 14.838 -4.375 1.00 62.12 N ATOM 0 HA LYS A 548 7.558 11.228 -6.328 1.00 31.30 H new ATOM 0 HB2 LYS A 548 7.607 13.650 -5.403 1.00 33.52 H new ATOM 0 HB3 LYS A 548 7.681 12.918 -3.813 1.00 33.52 H new ATOM 0 HG2 LYS A 548 9.754 11.710 -4.469 1.00 30.41 H new ATOM 0 HG3 LYS A 548 9.683 12.455 -6.054 1.00 30.41 H new ATOM 0 HD2 LYS A 548 9.974 14.675 -5.109 1.00 61.21 H new ATOM 0 HD3 LYS A 548 9.785 14.066 -3.476 1.00 61.21 H new ATOM 0 HE2 LYS A 548 11.890 12.996 -3.485 1.00 44.02 H new ATOM 0 HE3 LYS A 548 11.977 12.958 -5.235 1.00 44.02 H new ATOM 0 HZ1 LYS A 548 13.456 14.625 -4.320 1.00 62.12 H new ATOM 0 HZ2 LYS A 548 12.245 15.371 -5.246 1.00 62.12 H new ATOM 0 HZ3 LYS A 548 12.161 15.408 -3.551 1.00 62.12 H new ATOM 128 N GLU A 549 6.312 10.383 -3.420 1.00 11.31 N ATOM 129 CA GLU A 549 6.294 9.336 -2.405 1.00 64.03 C ATOM 130 C GLU A 549 6.002 7.976 -3.033 1.00 52.21 C ATOM 131 O GLU A 549 6.815 7.055 -2.953 1.00 60.12 O ATOM 132 CB GLU A 549 5.249 9.651 -1.333 1.00 64.45 C ATOM 133 CG GLU A 549 5.844 10.189 -0.043 1.00 73.40 C ATOM 134 CD GLU A 549 4.844 10.985 0.772 1.00 55.52 C ATOM 135 OE1 GLU A 549 5.064 12.201 0.956 1.00 33.24 O ATOM 136 OE2 GLU A 549 3.841 10.394 1.226 1.00 4.52 O ATOM 0 H GLU A 549 5.573 11.079 -3.321 1.00 11.31 H new ATOM 0 HA GLU A 549 7.279 9.299 -1.940 1.00 64.03 H new ATOM 0 HB2 GLU A 549 4.543 10.380 -1.729 1.00 64.45 H new ATOM 0 HB3 GLU A 549 4.683 8.746 -1.112 1.00 64.45 H new ATOM 0 HG2 GLU A 549 6.216 9.358 0.556 1.00 73.40 H new ATOM 0 HG3 GLU A 549 6.701 10.821 -0.278 1.00 73.40 H new ATOM 144 N ARG A 550 4.834 7.858 -3.658 1.00 21.11 N ATOM 145 CA ARG A 550 4.433 6.611 -4.297 1.00 63.12 C ATOM 146 C ARG A 550 5.520 6.111 -5.245 1.00 43.12 C ATOM 147 O ARG A 550 5.757 4.909 -5.354 1.00 73.51 O ATOM 148 CB ARG A 550 3.124 6.805 -5.063 1.00 73.13 C ATOM 149 CG ARG A 550 2.621 5.540 -5.740 1.00 74.12 C ATOM 150 CD ARG A 550 1.143 5.642 -6.083 1.00 54.12 C ATOM 151 NE ARG A 550 0.850 6.817 -6.900 1.00 61.44 N ATOM 152 CZ ARG A 550 1.068 6.873 -8.209 1.00 15.22 C ATOM 153 NH1 ARG A 550 1.577 5.829 -8.846 1.00 22.10 N ATOM 154 NH2 ARG A 550 0.775 7.978 -8.884 1.00 44.24 N ATOM 0 H ARG A 550 4.150 8.611 -3.735 1.00 21.11 H new ATOM 0 HA ARG A 550 4.283 5.864 -3.517 1.00 63.12 H new ATOM 0 HB2 ARG A 550 2.360 7.167 -4.375 1.00 73.13 H new ATOM 0 HB3 ARG A 550 3.266 7.579 -5.817 1.00 73.13 H new ATOM 0 HG2 ARG A 550 3.195 5.360 -6.649 1.00 74.12 H new ATOM 0 HG3 ARG A 550 2.785 4.685 -5.084 1.00 74.12 H new ATOM 0 HD2 ARG A 550 0.832 4.743 -6.616 1.00 54.12 H new ATOM 0 HD3 ARG A 550 0.560 5.685 -5.163 1.00 54.12 H new ATOM 0 HE ARG A 550 0.457 7.638 -6.441 1.00 61.44 H new ATOM 0 HH11 ARG A 550 1.803 4.978 -8.331 1.00 22.10 H new ATOM 0 HH12 ARG A 550 1.743 5.876 -9.851 1.00 22.10 H new ATOM 0 HH21 ARG A 550 0.383 8.784 -8.397 1.00 44.24 H new ATOM 0 HH22 ARG A 550 0.942 8.021 -9.889 1.00 44.24 H new ATOM 168 N ALA A 551 6.177 7.043 -5.927 1.00 50.32 N ATOM 169 CA ALA A 551 7.239 6.698 -6.864 1.00 1.44 C ATOM 170 C ALA A 551 8.276 5.792 -6.209 1.00 13.02 C ATOM 171 O ALA A 551 8.500 4.667 -6.653 1.00 40.10 O ATOM 172 CB ALA A 551 7.901 7.959 -7.400 1.00 15.13 C ATOM 0 H ALA A 551 5.993 8.043 -5.848 1.00 50.32 H new ATOM 0 HA ALA A 551 6.792 6.154 -7.696 1.00 1.44 H new ATOM 0 HB1 ALA A 551 8.692 7.686 -8.098 1.00 15.13 H new ATOM 0 HB2 ALA A 551 7.158 8.570 -7.914 1.00 15.13 H new ATOM 0 HB3 ALA A 551 8.327 8.526 -6.572 1.00 15.13 H new ATOM 178 N GLY A 552 8.906 6.291 -5.150 1.00 31.42 N ATOM 179 CA GLY A 552 9.912 5.512 -4.451 1.00 31.14 C ATOM 180 C GLY A 552 9.309 4.398 -3.619 1.00 10.04 C ATOM 181 O GLY A 552 9.781 3.262 -3.654 1.00 2.11 O ATOM 0 H GLY A 552 8.738 7.220 -4.764 1.00 31.42 H new ATOM 0 HA2 GLY A 552 10.605 5.085 -5.176 1.00 31.14 H new ATOM 0 HA3 GLY A 552 10.492 6.170 -3.805 1.00 31.14 H new ATOM 185 N VAL A 553 8.263 4.724 -2.865 1.00 63.44 N ATOM 186 CA VAL A 553 7.594 3.742 -2.020 1.00 3.31 C ATOM 187 C VAL A 553 7.219 2.498 -2.815 1.00 73.43 C ATOM 188 O VAL A 553 7.617 1.385 -2.471 1.00 74.34 O ATOM 189 CB VAL A 553 6.325 4.329 -1.375 1.00 15.11 C ATOM 190 CG1 VAL A 553 5.592 3.264 -0.573 1.00 65.33 C ATOM 191 CG2 VAL A 553 6.676 5.521 -0.498 1.00 31.44 C ATOM 0 H VAL A 553 7.861 5.661 -2.822 1.00 63.44 H new ATOM 0 HA VAL A 553 8.298 3.468 -1.234 1.00 3.31 H new ATOM 0 HB VAL A 553 5.661 4.673 -2.168 1.00 15.11 H new ATOM 0 HG11 VAL A 553 4.698 3.697 -0.125 1.00 65.33 H new ATOM 0 HG12 VAL A 553 5.307 2.444 -1.232 1.00 65.33 H new ATOM 0 HG13 VAL A 553 6.246 2.886 0.213 1.00 65.33 H new ATOM 0 HG21 VAL A 553 5.767 5.923 -0.050 1.00 31.44 H new ATOM 0 HG22 VAL A 553 7.359 5.204 0.290 1.00 31.44 H new ATOM 0 HG23 VAL A 553 7.153 6.291 -1.104 1.00 31.44 H new ATOM 201 N TYR A 554 6.450 2.692 -3.881 1.00 15.44 N ATOM 202 CA TYR A 554 6.017 1.585 -4.725 1.00 22.32 C ATOM 203 C TYR A 554 7.207 0.730 -5.154 1.00 13.45 C ATOM 204 O TYR A 554 7.134 -0.499 -5.158 1.00 64.23 O ATOM 205 CB TYR A 554 5.283 2.113 -5.958 1.00 32.10 C ATOM 206 CG TYR A 554 4.855 1.026 -6.918 1.00 40.11 C ATOM 207 CD1 TYR A 554 3.680 0.312 -6.712 1.00 42.41 C ATOM 208 CD2 TYR A 554 5.625 0.713 -8.032 1.00 32.11 C ATOM 209 CE1 TYR A 554 3.285 -0.681 -7.587 1.00 63.11 C ATOM 210 CE2 TYR A 554 5.237 -0.279 -8.912 1.00 53.22 C ATOM 211 CZ TYR A 554 4.067 -0.973 -8.686 1.00 4.13 C ATOM 212 OH TYR A 554 3.678 -1.962 -9.559 1.00 54.13 O ATOM 0 H TYR A 554 6.113 3.607 -4.181 1.00 15.44 H new ATOM 0 HA TYR A 554 5.336 0.963 -4.144 1.00 22.32 H new ATOM 0 HB2 TYR A 554 4.403 2.669 -5.636 1.00 32.10 H new ATOM 0 HB3 TYR A 554 5.930 2.816 -6.483 1.00 32.10 H new ATOM 0 HD1 TYR A 554 3.066 0.538 -5.853 1.00 42.41 H new ATOM 0 HD2 TYR A 554 6.542 1.254 -8.213 1.00 32.11 H new ATOM 0 HE1 TYR A 554 2.369 -1.226 -7.412 1.00 63.11 H new ATOM 0 HE2 TYR A 554 5.847 -0.510 -9.773 1.00 53.22 H new ATOM 0 HH TYR A 554 4.338 -2.041 -10.279 1.00 54.13 H new ATOM 222 N THR A 555 8.302 1.391 -5.513 1.00 10.44 N ATOM 223 CA THR A 555 9.508 0.695 -5.944 1.00 72.13 C ATOM 224 C THR A 555 9.916 -0.374 -4.937 1.00 53.41 C ATOM 225 O THR A 555 10.287 -1.486 -5.312 1.00 42.43 O ATOM 226 CB THR A 555 10.682 1.673 -6.140 1.00 53.24 C ATOM 227 OG1 THR A 555 10.265 2.783 -6.944 1.00 10.52 O ATOM 228 CG2 THR A 555 11.862 0.977 -6.802 1.00 72.12 C ATOM 0 H THR A 555 8.379 2.408 -5.514 1.00 10.44 H new ATOM 0 HA THR A 555 9.275 0.222 -6.898 1.00 72.13 H new ATOM 0 HB THR A 555 10.995 2.031 -5.159 1.00 53.24 H new ATOM 0 HG1 THR A 555 9.754 3.412 -6.393 1.00 10.52 H new ATOM 0 HG21 THR A 555 12.679 1.688 -6.930 1.00 72.12 H new ATOM 0 HG22 THR A 555 12.195 0.150 -6.175 1.00 72.12 H new ATOM 0 HG23 THR A 555 11.559 0.594 -7.776 1.00 72.12 H new ATOM 236 N LYS A 556 9.842 -0.031 -3.655 1.00 61.41 N ATOM 237 CA LYS A 556 10.202 -0.962 -2.592 1.00 30.50 C ATOM 238 C LYS A 556 9.090 -1.982 -2.363 1.00 44.24 C ATOM 239 O LYS A 556 9.351 -3.128 -1.995 1.00 61.22 O ATOM 240 CB LYS A 556 10.486 -0.202 -1.295 1.00 2.12 C ATOM 241 CG LYS A 556 11.961 0.085 -1.070 1.00 13.44 C ATOM 242 CD LYS A 556 12.388 1.375 -1.749 1.00 51.42 C ATOM 243 CE LYS A 556 13.786 1.793 -1.323 1.00 1.30 C ATOM 244 NZ LYS A 556 14.811 0.788 -1.718 1.00 12.13 N ATOM 0 H LYS A 556 9.536 0.885 -3.327 1.00 61.41 H new ATOM 0 HA LYS A 556 11.102 -1.494 -2.898 1.00 30.50 H new ATOM 0 HB2 LYS A 556 9.939 0.741 -1.309 1.00 2.12 H new ATOM 0 HB3 LYS A 556 10.104 -0.780 -0.454 1.00 2.12 H new ATOM 0 HG2 LYS A 556 12.160 0.152 -0.001 1.00 13.44 H new ATOM 0 HG3 LYS A 556 12.556 -0.743 -1.454 1.00 13.44 H new ATOM 0 HD2 LYS A 556 12.360 1.244 -2.831 1.00 51.42 H new ATOM 0 HD3 LYS A 556 11.680 2.167 -1.505 1.00 51.42 H new ATOM 0 HE2 LYS A 556 14.030 2.756 -1.772 1.00 1.30 H new ATOM 0 HE3 LYS A 556 13.810 1.930 -0.242 1.00 1.30 H new ATOM 0 HZ1 LYS A 556 15.754 1.126 -1.439 1.00 12.13 H new ATOM 0 HZ2 LYS A 556 14.613 -0.115 -1.242 1.00 12.13 H new ATOM 0 HZ3 LYS A 556 14.783 0.650 -2.748 1.00 12.13 H new ATOM 258 N LEU A 557 7.851 -1.557 -2.583 1.00 72.53 N ATOM 259 CA LEU A 557 6.698 -2.435 -2.402 1.00 3.44 C ATOM 260 C LEU A 557 6.825 -3.685 -3.266 1.00 52.03 C ATOM 261 O LEU A 557 6.347 -4.757 -2.896 1.00 34.53 O ATOM 262 CB LEU A 557 5.408 -1.690 -2.747 1.00 54.13 C ATOM 263 CG LEU A 557 4.670 -1.044 -1.573 1.00 61.43 C ATOM 264 CD1 LEU A 557 4.339 -2.084 -0.515 1.00 23.25 C ATOM 265 CD2 LEU A 557 5.502 0.082 -0.977 1.00 21.02 C ATOM 0 H LEU A 557 7.618 -0.611 -2.887 1.00 72.53 H new ATOM 0 HA LEU A 557 6.665 -2.742 -1.357 1.00 3.44 H new ATOM 0 HB2 LEU A 557 5.645 -0.912 -3.473 1.00 54.13 H new ATOM 0 HB3 LEU A 557 4.729 -2.388 -3.237 1.00 54.13 H new ATOM 0 HG LEU A 557 3.735 -0.622 -1.942 1.00 61.43 H new ATOM 0 HD11 LEU A 557 3.814 -1.607 0.313 1.00 23.25 H new ATOM 0 HD12 LEU A 557 3.705 -2.856 -0.950 1.00 23.25 H new ATOM 0 HD13 LEU A 557 5.261 -2.536 -0.148 1.00 23.25 H new ATOM 0 HD21 LEU A 557 4.962 0.531 -0.143 1.00 21.02 H new ATOM 0 HD22 LEU A 557 6.452 -0.316 -0.622 1.00 21.02 H new ATOM 0 HD23 LEU A 557 5.688 0.839 -1.739 1.00 21.02 H new ATOM 277 N CYS A 558 7.472 -3.539 -4.417 1.00 20.31 N ATOM 278 CA CYS A 558 7.663 -4.658 -5.334 1.00 4.23 C ATOM 279 C CYS A 558 8.561 -5.723 -4.711 1.00 74.43 C ATOM 280 O CYS A 558 8.590 -6.866 -5.166 1.00 63.21 O ATOM 281 CB CYS A 558 8.269 -4.169 -6.649 1.00 50.23 C ATOM 282 SG CYS A 558 7.374 -2.793 -7.407 1.00 55.15 S ATOM 0 H CYS A 558 7.873 -2.658 -4.738 1.00 20.31 H new ATOM 0 HA CYS A 558 6.688 -5.102 -5.535 1.00 4.23 H new ATOM 0 HB2 CYS A 558 9.300 -3.863 -6.470 1.00 50.23 H new ATOM 0 HB3 CYS A 558 8.300 -5.000 -7.354 1.00 50.23 H new ATOM 0 HG CYS A 558 7.240 -1.833 -6.541 1.00 55.15 H new ATOM 288 N GLY A 559 9.292 -5.340 -3.669 1.00 72.15 N ATOM 289 CA GLY A 559 10.181 -6.273 -3.004 1.00 23.21 C ATOM 290 C GLY A 559 9.682 -6.667 -1.627 1.00 61.41 C ATOM 291 O GLY A 559 10.329 -7.444 -0.924 1.00 40.12 O ATOM 0 H GLY A 559 9.284 -4.400 -3.274 1.00 72.15 H new ATOM 0 HA2 GLY A 559 10.289 -7.167 -3.618 1.00 23.21 H new ATOM 0 HA3 GLY A 559 11.171 -5.826 -2.914 1.00 23.21 H new ATOM 295 N VAL A 560 8.529 -6.131 -1.241 1.00 4.51 N ATOM 296 CA VAL A 560 7.945 -6.431 0.060 1.00 33.35 C ATOM 297 C VAL A 560 6.594 -7.122 -0.090 1.00 2.22 C ATOM 298 O VAL A 560 6.166 -7.869 0.790 1.00 32.15 O ATOM 299 CB VAL A 560 7.764 -5.154 0.903 1.00 41.21 C ATOM 300 CG1 VAL A 560 7.343 -5.505 2.321 1.00 10.30 C ATOM 301 CG2 VAL A 560 9.046 -4.334 0.906 1.00 55.51 C ATOM 0 H VAL A 560 7.981 -5.487 -1.811 1.00 4.51 H new ATOM 0 HA VAL A 560 8.638 -7.100 0.571 1.00 33.35 H new ATOM 0 HB VAL A 560 6.974 -4.552 0.455 1.00 41.21 H new ATOM 0 HG11 VAL A 560 7.220 -4.590 2.901 1.00 10.30 H new ATOM 0 HG12 VAL A 560 6.399 -6.049 2.296 1.00 10.30 H new ATOM 0 HG13 VAL A 560 8.108 -6.128 2.784 1.00 10.30 H new ATOM 0 HG21 VAL A 560 8.902 -3.435 1.506 1.00 55.51 H new ATOM 0 HG22 VAL A 560 9.856 -4.927 1.330 1.00 55.51 H new ATOM 0 HG23 VAL A 560 9.300 -4.051 -0.116 1.00 55.51 H new ATOM 311 N PHE A 561 5.929 -6.870 -1.211 1.00 55.42 N ATOM 312 CA PHE A 561 4.625 -7.467 -1.478 1.00 72.14 C ATOM 313 C PHE A 561 4.333 -7.488 -2.975 1.00 34.21 C ATOM 314 O PHE A 561 4.924 -6.746 -3.759 1.00 55.43 O ATOM 315 CB PHE A 561 3.527 -6.696 -0.744 1.00 20.15 C ATOM 316 CG PHE A 561 3.396 -7.072 0.705 1.00 21.43 C ATOM 317 CD1 PHE A 561 2.770 -8.252 1.074 1.00 13.55 C ATOM 318 CD2 PHE A 561 3.899 -6.246 1.698 1.00 64.54 C ATOM 319 CE1 PHE A 561 2.647 -8.601 2.406 1.00 44.22 C ATOM 320 CE2 PHE A 561 3.782 -6.591 3.030 1.00 12.15 C ATOM 321 CZ PHE A 561 3.153 -7.769 3.386 1.00 45.33 C ATOM 0 H PHE A 561 6.271 -6.256 -1.950 1.00 55.42 H new ATOM 0 HA PHE A 561 4.643 -8.494 -1.114 1.00 72.14 H new ATOM 0 HB2 PHE A 561 3.733 -5.628 -0.817 1.00 20.15 H new ATOM 0 HB3 PHE A 561 2.575 -6.871 -1.244 1.00 20.15 H new ATOM 0 HD1 PHE A 561 2.374 -8.907 0.312 1.00 13.55 H new ATOM 0 HD2 PHE A 561 4.388 -5.322 1.427 1.00 64.54 H new ATOM 0 HE1 PHE A 561 2.156 -9.523 2.680 1.00 44.22 H new ATOM 0 HE2 PHE A 561 4.182 -5.940 3.794 1.00 12.15 H new ATOM 0 HZ PHE A 561 3.057 -8.038 4.427 1.00 45.33 H new ATOM 331 N PRO A 562 3.398 -8.360 -3.382 1.00 61.44 N ATOM 332 CA PRO A 562 3.005 -8.501 -4.788 1.00 4.40 C ATOM 333 C PRO A 562 2.235 -7.287 -5.299 1.00 21.13 C ATOM 334 O PRO A 562 1.822 -6.416 -4.532 1.00 65.12 O ATOM 335 CB PRO A 562 2.107 -9.741 -4.783 1.00 42.34 C ATOM 336 CG PRO A 562 1.569 -9.813 -3.396 1.00 72.35 C ATOM 337 CD PRO A 562 2.653 -9.277 -2.503 1.00 10.21 C ATOM 0 HA PRO A 562 3.869 -8.587 -5.446 1.00 4.40 H new ATOM 0 HB2 PRO A 562 1.304 -9.651 -5.515 1.00 42.34 H new ATOM 0 HB3 PRO A 562 2.671 -10.639 -5.036 1.00 42.34 H new ATOM 0 HG2 PRO A 562 0.657 -9.223 -3.300 1.00 72.35 H new ATOM 0 HG3 PRO A 562 1.315 -10.839 -3.129 1.00 72.35 H new ATOM 0 HD2 PRO A 562 2.241 -8.758 -1.638 1.00 10.21 H new ATOM 0 HD3 PRO A 562 3.291 -10.075 -2.122 1.00 10.21 H new ATOM 345 N PRO A 563 2.035 -7.227 -6.623 1.00 65.21 N ATOM 346 CA PRO A 563 1.313 -6.125 -7.265 1.00 54.40 C ATOM 347 C PRO A 563 -0.178 -6.143 -6.943 1.00 22.25 C ATOM 348 O PRO A 563 -0.764 -5.111 -6.613 1.00 72.43 O ATOM 349 CB PRO A 563 1.540 -6.374 -8.758 1.00 62.03 C ATOM 350 CG PRO A 563 1.791 -7.839 -8.864 1.00 50.43 C ATOM 351 CD PRO A 563 2.500 -8.229 -7.597 1.00 34.33 C ATOM 0 HA PRO A 563 1.666 -5.152 -6.922 1.00 54.40 H new ATOM 0 HB2 PRO A 563 0.671 -6.078 -9.345 1.00 62.03 H new ATOM 0 HB3 PRO A 563 2.388 -5.799 -9.131 1.00 62.03 H new ATOM 0 HG2 PRO A 563 0.856 -8.388 -8.973 1.00 50.43 H new ATOM 0 HG3 PRO A 563 2.400 -8.069 -9.739 1.00 50.43 H new ATOM 0 HD2 PRO A 563 2.241 -9.241 -7.287 1.00 34.33 H new ATOM 0 HD3 PRO A 563 3.583 -8.200 -7.717 1.00 34.33 H new ATOM 359 N HIS A 564 -0.784 -7.321 -7.039 1.00 32.53 N ATOM 360 CA HIS A 564 -2.207 -7.473 -6.756 1.00 30.41 C ATOM 361 C HIS A 564 -2.544 -6.947 -5.364 1.00 42.32 C ATOM 362 O HIS A 564 -3.678 -6.547 -5.098 1.00 32.03 O ATOM 363 CB HIS A 564 -2.617 -8.942 -6.871 1.00 33.21 C ATOM 364 CG HIS A 564 -2.440 -9.714 -5.600 1.00 65.53 C ATOM 365 ND1 HIS A 564 -1.263 -10.348 -5.263 1.00 3.20 N ATOM 366 CD2 HIS A 564 -3.298 -9.952 -4.581 1.00 21.01 C ATOM 367 CE1 HIS A 564 -1.405 -10.943 -4.092 1.00 63.24 C ATOM 368 NE2 HIS A 564 -2.632 -10.719 -3.657 1.00 43.41 N ATOM 0 H HIS A 564 -0.313 -8.184 -7.310 1.00 32.53 H new ATOM 0 HA HIS A 564 -2.762 -6.889 -7.490 1.00 30.41 H new ATOM 0 HB2 HIS A 564 -3.662 -8.996 -7.177 1.00 33.21 H new ATOM 0 HB3 HIS A 564 -2.029 -9.414 -7.658 1.00 33.21 H new ATOM 0 HD2 HIS A 564 -4.318 -9.603 -4.508 1.00 21.01 H new ATOM 0 HE1 HIS A 564 -0.647 -11.515 -3.578 1.00 63.24 H new ATOM 0 HE2 HIS A 564 -3.021 -11.060 -2.778 1.00 43.41 H new ATOM 377 N LEU A 565 -1.553 -6.948 -4.481 1.00 23.13 N ATOM 378 CA LEU A 565 -1.743 -6.470 -3.116 1.00 12.22 C ATOM 379 C LEU A 565 -1.601 -4.953 -3.044 1.00 61.45 C ATOM 380 O LEU A 565 -2.540 -4.249 -2.673 1.00 4.55 O ATOM 381 CB LEU A 565 -0.734 -7.133 -2.176 1.00 41.43 C ATOM 382 CG LEU A 565 -1.220 -8.383 -1.442 1.00 10.22 C ATOM 383 CD1 LEU A 565 -0.115 -8.950 -0.564 1.00 53.11 C ATOM 384 CD2 LEU A 565 -2.455 -8.065 -0.610 1.00 3.10 C ATOM 0 H LEU A 565 -0.609 -7.275 -4.685 1.00 23.13 H new ATOM 0 HA LEU A 565 -2.752 -6.737 -2.802 1.00 12.22 H new ATOM 0 HB2 LEU A 565 0.152 -7.397 -2.754 1.00 41.43 H new ATOM 0 HB3 LEU A 565 -0.423 -6.398 -1.433 1.00 41.43 H new ATOM 0 HG LEU A 565 -1.489 -9.136 -2.183 1.00 10.22 H new ATOM 0 HD11 LEU A 565 -0.479 -9.839 -0.049 1.00 53.11 H new ATOM 0 HD12 LEU A 565 0.742 -9.215 -1.183 1.00 53.11 H new ATOM 0 HD13 LEU A 565 0.185 -8.203 0.171 1.00 53.11 H new ATOM 0 HD21 LEU A 565 -2.788 -8.966 -0.094 1.00 3.10 H new ATOM 0 HD22 LEU A 565 -2.212 -7.296 0.123 1.00 3.10 H new ATOM 0 HD23 LEU A 565 -3.251 -7.706 -1.263 1.00 3.10 H new ATOM 396 N VAL A 566 -0.422 -4.457 -3.406 1.00 15.34 N ATOM 397 CA VAL A 566 -0.159 -3.023 -3.386 1.00 25.30 C ATOM 398 C VAL A 566 -1.192 -2.263 -4.209 1.00 51.12 C ATOM 399 O VAL A 566 -1.822 -1.325 -3.720 1.00 25.14 O ATOM 400 CB VAL A 566 1.249 -2.704 -3.928 1.00 34.14 C ATOM 401 CG1 VAL A 566 1.512 -1.207 -3.880 1.00 0.31 C ATOM 402 CG2 VAL A 566 2.306 -3.466 -3.143 1.00 43.23 C ATOM 0 H VAL A 566 0.365 -5.026 -3.716 1.00 15.34 H new ATOM 0 HA VAL A 566 -0.222 -2.704 -2.346 1.00 25.30 H new ATOM 0 HB VAL A 566 1.301 -3.024 -4.969 1.00 34.14 H new ATOM 0 HG11 VAL A 566 2.510 -1.000 -4.266 1.00 0.31 H new ATOM 0 HG12 VAL A 566 0.772 -0.688 -4.490 1.00 0.31 H new ATOM 0 HG13 VAL A 566 1.442 -0.858 -2.850 1.00 0.31 H new ATOM 0 HG21 VAL A 566 3.294 -3.229 -3.538 1.00 43.23 H new ATOM 0 HG22 VAL A 566 2.257 -3.178 -2.093 1.00 43.23 H new ATOM 0 HG23 VAL A 566 2.125 -4.537 -3.235 1.00 43.23 H new ATOM 412 N GLU A 567 -1.362 -2.674 -5.462 1.00 10.32 N ATOM 413 CA GLU A 567 -2.320 -2.031 -6.353 1.00 1.35 C ATOM 414 C GLU A 567 -3.697 -1.945 -5.700 1.00 52.54 C ATOM 415 O GLU A 567 -4.474 -1.033 -5.983 1.00 42.10 O ATOM 416 CB GLU A 567 -2.416 -2.796 -7.674 1.00 13.12 C ATOM 417 CG GLU A 567 -1.209 -2.605 -8.577 1.00 74.02 C ATOM 418 CD GLU A 567 -1.375 -3.283 -9.923 1.00 74.44 C ATOM 419 OE1 GLU A 567 -1.576 -2.566 -10.927 1.00 71.23 O ATOM 420 OE2 GLU A 567 -1.304 -4.528 -9.975 1.00 32.55 O ATOM 0 H GLU A 567 -0.849 -3.449 -5.882 1.00 10.32 H new ATOM 0 HA GLU A 567 -1.968 -1.019 -6.554 1.00 1.35 H new ATOM 0 HB2 GLU A 567 -2.535 -3.858 -7.461 1.00 13.12 H new ATOM 0 HB3 GLU A 567 -3.312 -2.475 -8.206 1.00 13.12 H new ATOM 0 HG2 GLU A 567 -1.039 -1.539 -8.730 1.00 74.02 H new ATOM 0 HG3 GLU A 567 -0.323 -3.001 -8.081 1.00 74.02 H new ATOM 428 N ALA A 568 -3.992 -2.902 -4.828 1.00 34.30 N ATOM 429 CA ALA A 568 -5.274 -2.936 -4.135 1.00 34.11 C ATOM 430 C ALA A 568 -5.261 -2.022 -2.914 1.00 35.32 C ATOM 431 O ALA A 568 -6.070 -1.100 -2.808 1.00 4.34 O ATOM 432 CB ALA A 568 -5.617 -4.361 -3.727 1.00 55.33 C ATOM 0 H ALA A 568 -3.360 -3.665 -4.584 1.00 34.30 H new ATOM 0 HA ALA A 568 -6.040 -2.573 -4.821 1.00 34.11 H new ATOM 0 HB1 ALA A 568 -6.577 -4.371 -3.211 1.00 55.33 H new ATOM 0 HB2 ALA A 568 -5.677 -4.990 -4.616 1.00 55.33 H new ATOM 0 HB3 ALA A 568 -4.843 -4.745 -3.062 1.00 55.33 H new ATOM 438 N VAL A 569 -4.340 -2.287 -1.992 1.00 41.33 N ATOM 439 CA VAL A 569 -4.222 -1.488 -0.779 1.00 2.23 C ATOM 440 C VAL A 569 -4.101 -0.004 -1.106 1.00 41.42 C ATOM 441 O VAL A 569 -4.631 0.845 -0.391 1.00 14.41 O ATOM 442 CB VAL A 569 -3.004 -1.918 0.060 1.00 54.15 C ATOM 443 CG1 VAL A 569 -2.987 -1.185 1.392 1.00 11.31 C ATOM 444 CG2 VAL A 569 -3.009 -3.425 0.271 1.00 3.55 C ATOM 0 H VAL A 569 -3.665 -3.049 -2.063 1.00 41.33 H new ATOM 0 HA VAL A 569 -5.131 -1.656 -0.201 1.00 2.23 H new ATOM 0 HB VAL A 569 -2.098 -1.653 -0.484 1.00 54.15 H new ATOM 0 HG11 VAL A 569 -2.119 -1.502 1.971 1.00 11.31 H new ATOM 0 HG12 VAL A 569 -2.933 -0.111 1.215 1.00 11.31 H new ATOM 0 HG13 VAL A 569 -3.897 -1.416 1.946 1.00 11.31 H new ATOM 0 HG21 VAL A 569 -2.142 -3.712 0.866 1.00 3.55 H new ATOM 0 HG22 VAL A 569 -3.920 -3.716 0.794 1.00 3.55 H new ATOM 0 HG23 VAL A 569 -2.969 -3.928 -0.695 1.00 3.55 H new ATOM 454 N MET A 570 -3.400 0.301 -2.194 1.00 4.23 N ATOM 455 CA MET A 570 -3.211 1.684 -2.618 1.00 24.32 C ATOM 456 C MET A 570 -4.553 2.367 -2.861 1.00 73.41 C ATOM 457 O MET A 570 -4.669 3.586 -2.746 1.00 0.51 O ATOM 458 CB MET A 570 -2.360 1.738 -3.888 1.00 62.51 C ATOM 459 CG MET A 570 -0.868 1.602 -3.627 1.00 74.20 C ATOM 460 SD MET A 570 0.117 2.740 -4.620 1.00 62.21 S ATOM 461 CE MET A 570 1.675 2.696 -3.737 1.00 11.23 C ATOM 0 H MET A 570 -2.954 -0.390 -2.797 1.00 4.23 H new ATOM 0 HA MET A 570 -2.693 2.215 -1.819 1.00 24.32 H new ATOM 0 HB2 MET A 570 -2.677 0.942 -4.562 1.00 62.51 H new ATOM 0 HB3 MET A 570 -2.546 2.682 -4.400 1.00 62.51 H new ATOM 0 HG2 MET A 570 -0.670 1.783 -2.571 1.00 74.20 H new ATOM 0 HG3 MET A 570 -0.558 0.579 -3.839 1.00 74.20 H new ATOM 0 HE1 MET A 570 1.904 3.690 -3.354 1.00 11.23 H new ATOM 0 HE2 MET A 570 1.602 1.995 -2.906 1.00 11.23 H new ATOM 0 HE3 MET A 570 2.468 2.376 -4.413 1.00 11.23 H new ATOM 471 N ARG A 571 -5.564 1.571 -3.197 1.00 42.14 N ATOM 472 CA ARG A 571 -6.897 2.099 -3.459 1.00 0.42 C ATOM 473 C ARG A 571 -7.605 2.457 -2.155 1.00 64.05 C ATOM 474 O ARG A 571 -8.681 3.054 -2.165 1.00 20.11 O ATOM 475 CB ARG A 571 -7.728 1.081 -4.241 1.00 11.22 C ATOM 476 CG ARG A 571 -8.837 1.708 -5.070 1.00 2.30 C ATOM 477 CD ARG A 571 -10.151 1.747 -4.305 1.00 44.42 C ATOM 478 NE ARG A 571 -11.302 1.552 -5.183 1.00 43.32 N ATOM 479 CZ ARG A 571 -12.561 1.644 -4.775 1.00 13.45 C ATOM 480 NH1 ARG A 571 -12.832 1.929 -3.507 1.00 74.24 N ATOM 481 NH2 ARG A 571 -13.555 1.454 -5.633 1.00 70.41 N ATOM 0 H ARG A 571 -5.485 0.559 -3.294 1.00 42.14 H new ATOM 0 HA ARG A 571 -6.791 3.005 -4.056 1.00 0.42 H new ATOM 0 HB2 ARG A 571 -7.069 0.516 -4.900 1.00 11.22 H new ATOM 0 HB3 ARG A 571 -8.167 0.369 -3.542 1.00 11.22 H new ATOM 0 HG2 ARG A 571 -8.551 2.720 -5.356 1.00 2.30 H new ATOM 0 HG3 ARG A 571 -8.968 1.141 -5.992 1.00 2.30 H new ATOM 0 HD2 ARG A 571 -10.146 0.974 -3.537 1.00 44.42 H new ATOM 0 HD3 ARG A 571 -10.244 2.705 -3.793 1.00 44.42 H new ATOM 0 HE ARG A 571 -11.128 1.333 -6.164 1.00 43.32 H new ATOM 0 HH11 ARG A 571 -12.071 2.078 -2.844 1.00 74.24 H new ATOM 0 HH12 ARG A 571 -13.801 1.999 -3.196 1.00 74.24 H new ATOM 0 HH21 ARG A 571 -13.352 1.237 -6.609 1.00 70.41 H new ATOM 0 HH22 ARG A 571 -14.522 1.525 -5.317 1.00 70.41 H new ATOM 495 N ARG A 572 -6.994 2.086 -1.034 1.00 71.54 N ATOM 496 CA ARG A 572 -7.567 2.365 0.277 1.00 63.32 C ATOM 497 C ARG A 572 -6.893 3.576 0.917 1.00 35.11 C ATOM 498 O ARG A 572 -7.554 4.409 1.538 1.00 43.55 O ATOM 499 CB ARG A 572 -7.422 1.146 1.190 1.00 62.14 C ATOM 500 CG ARG A 572 -8.443 1.104 2.315 1.00 20.11 C ATOM 501 CD ARG A 572 -8.740 -0.324 2.744 1.00 71.20 C ATOM 502 NE ARG A 572 -7.616 -0.928 3.455 1.00 12.22 N ATOM 503 CZ ARG A 572 -7.484 -2.236 3.644 1.00 53.31 C ATOM 504 NH1 ARG A 572 -8.400 -3.073 3.176 1.00 20.32 N ATOM 505 NH2 ARG A 572 -6.433 -2.709 4.301 1.00 73.40 N ATOM 0 H ARG A 572 -6.102 1.592 -1.008 1.00 71.54 H new ATOM 0 HA ARG A 572 -8.626 2.587 0.144 1.00 63.32 H new ATOM 0 HB2 ARG A 572 -7.516 0.240 0.591 1.00 62.14 H new ATOM 0 HB3 ARG A 572 -6.420 1.141 1.619 1.00 62.14 H new ATOM 0 HG2 ARG A 572 -8.070 1.671 3.168 1.00 20.11 H new ATOM 0 HG3 ARG A 572 -9.365 1.587 1.990 1.00 20.11 H new ATOM 0 HD2 ARG A 572 -9.622 -0.334 3.385 1.00 71.20 H new ATOM 0 HD3 ARG A 572 -8.978 -0.924 1.866 1.00 71.20 H new ATOM 0 HE ARG A 572 -6.893 -0.312 3.827 1.00 12.22 H new ATOM 0 HH11 ARG A 572 -9.209 -2.713 2.669 1.00 20.32 H new ATOM 0 HH12 ARG A 572 -8.296 -4.077 3.323 1.00 20.32 H new ATOM 0 HH21 ARG A 572 -5.726 -2.068 4.661 1.00 73.40 H new ATOM 0 HH22 ARG A 572 -6.332 -3.714 4.446 1.00 73.40 H new ATOM 519 N PHE A 573 -5.577 3.666 0.761 1.00 60.11 N ATOM 520 CA PHE A 573 -4.815 4.774 1.325 1.00 42.42 C ATOM 521 C PHE A 573 -4.184 5.618 0.221 1.00 13.10 C ATOM 522 O PHE A 573 -2.970 5.610 0.016 1.00 41.44 O ATOM 523 CB PHE A 573 -3.728 4.248 2.264 1.00 31.10 C ATOM 524 CG PHE A 573 -4.245 3.855 3.619 1.00 70.23 C ATOM 525 CD1 PHE A 573 -4.749 2.583 3.840 1.00 73.12 C ATOM 526 CD2 PHE A 573 -4.226 4.757 4.670 1.00 64.50 C ATOM 527 CE1 PHE A 573 -5.226 2.219 5.085 1.00 12.52 C ATOM 528 CE2 PHE A 573 -4.701 4.398 5.918 1.00 13.40 C ATOM 529 CZ PHE A 573 -5.201 3.127 6.125 1.00 1.23 C ATOM 0 H PHE A 573 -5.016 2.985 0.249 1.00 60.11 H new ATOM 0 HA PHE A 573 -5.502 5.403 1.892 1.00 42.42 H new ATOM 0 HB2 PHE A 573 -3.247 3.385 1.803 1.00 31.10 H new ATOM 0 HB3 PHE A 573 -2.961 5.013 2.384 1.00 31.10 H new ATOM 0 HD1 PHE A 573 -4.769 1.868 3.030 1.00 73.12 H new ATOM 0 HD2 PHE A 573 -3.836 5.752 4.513 1.00 64.50 H new ATOM 0 HE1 PHE A 573 -5.618 1.225 5.244 1.00 12.52 H new ATOM 0 HE2 PHE A 573 -4.681 5.110 6.730 1.00 13.40 H new ATOM 0 HZ PHE A 573 -5.572 2.844 7.099 1.00 1.23 H new ATOM 539 N PRO A 574 -5.028 6.363 -0.508 1.00 65.25 N ATOM 540 CA PRO A 574 -4.576 7.227 -1.604 1.00 65.52 C ATOM 541 C PRO A 574 -3.787 8.432 -1.104 1.00 44.23 C ATOM 542 O PRO A 574 -3.206 9.175 -1.895 1.00 62.22 O ATOM 543 CB PRO A 574 -5.882 7.677 -2.262 1.00 12.41 C ATOM 544 CG PRO A 574 -6.903 7.581 -1.181 1.00 1.02 C ATOM 545 CD PRO A 574 -6.486 6.421 -0.320 1.00 32.23 C ATOM 0 HA PRO A 574 -3.899 6.706 -2.282 1.00 65.52 H new ATOM 0 HB2 PRO A 574 -5.803 8.695 -2.643 1.00 12.41 H new ATOM 0 HB3 PRO A 574 -6.140 7.039 -3.108 1.00 12.41 H new ATOM 0 HG2 PRO A 574 -6.945 8.503 -0.601 1.00 1.02 H new ATOM 0 HG3 PRO A 574 -7.898 7.421 -1.597 1.00 1.02 H new ATOM 0 HD2 PRO A 574 -6.750 6.581 0.725 1.00 32.23 H new ATOM 0 HD3 PRO A 574 -6.969 5.495 -0.632 1.00 32.23 H new ATOM 553 N GLN A 575 -3.772 8.620 0.211 1.00 24.43 N ATOM 554 CA GLN A 575 -3.053 9.735 0.814 1.00 5.53 C ATOM 555 C GLN A 575 -1.851 9.242 1.613 1.00 21.31 C ATOM 556 O GLN A 575 -0.974 10.025 1.982 1.00 62.51 O ATOM 557 CB GLN A 575 -3.987 10.540 1.721 1.00 64.13 C ATOM 558 CG GLN A 575 -4.314 9.842 3.030 1.00 1.13 C ATOM 559 CD GLN A 575 -5.557 10.399 3.694 1.00 32.10 C ATOM 560 OE1 GLN A 575 -6.658 9.877 3.514 1.00 41.42 O ATOM 561 NE2 GLN A 575 -5.389 11.465 4.469 1.00 71.24 N ATOM 0 H GLN A 575 -4.249 8.015 0.879 1.00 24.43 H new ATOM 0 HA GLN A 575 -2.692 10.378 0.011 1.00 5.53 H new ATOM 0 HB2 GLN A 575 -3.527 11.504 1.938 1.00 64.13 H new ATOM 0 HB3 GLN A 575 -4.914 10.743 1.185 1.00 64.13 H new ATOM 0 HG2 GLN A 575 -4.452 8.777 2.845 1.00 1.13 H new ATOM 0 HG3 GLN A 575 -3.468 9.940 3.711 1.00 1.13 H new ATOM 0 HE21 GLN A 575 -4.459 11.866 4.591 1.00 71.24 H new ATOM 0 HE22 GLN A 575 -6.190 11.883 4.942 1.00 71.24 H new ATOM 570 N LEU A 576 -1.817 7.941 1.876 1.00 21.24 N ATOM 571 CA LEU A 576 -0.722 7.342 2.632 1.00 24.13 C ATOM 572 C LEU A 576 -0.093 6.188 1.857 1.00 24.03 C ATOM 573 O LEU A 576 -0.721 5.149 1.650 1.00 12.21 O ATOM 574 CB LEU A 576 -1.224 6.846 3.989 1.00 34.43 C ATOM 575 CG LEU A 576 -0.649 7.554 5.218 1.00 64.44 C ATOM 576 CD1 LEU A 576 -1.127 6.879 6.494 1.00 10.33 C ATOM 577 CD2 LEU A 576 0.872 7.571 5.159 1.00 61.42 C ATOM 0 H LEU A 576 -2.534 7.280 1.577 1.00 21.24 H new ATOM 0 HA LEU A 576 0.038 8.107 2.790 1.00 24.13 H new ATOM 0 HB2 LEU A 576 -2.309 6.946 4.011 1.00 34.43 H new ATOM 0 HB3 LEU A 576 -1.001 5.782 4.070 1.00 34.43 H new ATOM 0 HG LEU A 576 -1.005 8.584 5.221 1.00 64.44 H new ATOM 0 HD11 LEU A 576 -0.708 7.396 7.358 1.00 10.33 H new ATOM 0 HD12 LEU A 576 -2.215 6.918 6.540 1.00 10.33 H new ATOM 0 HD13 LEU A 576 -0.800 5.839 6.500 1.00 10.33 H new ATOM 0 HD21 LEU A 576 1.265 8.078 6.040 1.00 61.42 H new ATOM 0 HD22 LEU A 576 1.247 6.548 5.132 1.00 61.42 H new ATOM 0 HD23 LEU A 576 1.195 8.099 4.262 1.00 61.42 H new ATOM 589 N LEU A 577 1.152 6.377 1.434 1.00 23.42 N ATOM 590 CA LEU A 577 1.869 5.351 0.684 1.00 74.51 C ATOM 591 C LEU A 577 3.240 5.088 1.296 1.00 65.54 C ATOM 592 O LEU A 577 4.203 5.802 1.018 1.00 42.44 O ATOM 593 CB LEU A 577 2.021 5.773 -0.778 1.00 2.10 C ATOM 594 CG LEU A 577 0.748 5.739 -1.623 1.00 51.04 C ATOM 595 CD1 LEU A 577 0.062 4.388 -1.503 1.00 33.33 C ATOM 596 CD2 LEU A 577 -0.197 6.857 -1.208 1.00 51.40 C ATOM 0 H LEU A 577 1.686 7.231 1.597 1.00 23.42 H new ATOM 0 HA LEU A 577 1.289 4.429 0.730 1.00 74.51 H new ATOM 0 HB2 LEU A 577 2.422 6.786 -0.803 1.00 2.10 H new ATOM 0 HB3 LEU A 577 2.762 5.125 -1.247 1.00 2.10 H new ATOM 0 HG LEU A 577 1.024 5.891 -2.666 1.00 51.04 H new ATOM 0 HD11 LEU A 577 -0.842 4.384 -2.112 1.00 33.33 H new ATOM 0 HD12 LEU A 577 0.737 3.605 -1.850 1.00 33.33 H new ATOM 0 HD13 LEU A 577 -0.201 4.205 -0.461 1.00 33.33 H new ATOM 0 HD21 LEU A 577 -1.098 6.818 -1.820 1.00 51.40 H new ATOM 0 HD22 LEU A 577 -0.466 6.736 -0.159 1.00 51.40 H new ATOM 0 HD23 LEU A 577 0.295 7.820 -1.348 1.00 51.40 H new ATOM 608 N ASP A 578 3.323 4.055 2.127 1.00 3.35 N ATOM 609 CA ASP A 578 4.579 3.695 2.776 1.00 74.50 C ATOM 610 C ASP A 578 4.886 2.213 2.581 1.00 63.34 C ATOM 611 O ASP A 578 3.990 1.383 2.424 1.00 12.52 O ATOM 612 CB ASP A 578 4.519 4.023 4.269 1.00 44.41 C ATOM 613 CG ASP A 578 5.158 5.359 4.594 1.00 45.03 C ATOM 614 OD1 ASP A 578 4.570 6.401 4.236 1.00 43.10 O ATOM 615 OD2 ASP A 578 6.246 5.362 5.206 1.00 0.34 O ATOM 0 H ASP A 578 2.536 3.452 2.367 1.00 3.35 H new ATOM 0 HA ASP A 578 5.377 4.277 2.316 1.00 74.50 H new ATOM 0 HB2 ASP A 578 3.479 4.032 4.595 1.00 44.41 H new ATOM 0 HB3 ASP A 578 5.022 3.236 4.831 1.00 44.41 H new ATOM 621 N PRO A 579 6.183 1.872 2.588 1.00 20.40 N ATOM 622 CA PRO A 579 6.638 0.489 2.412 1.00 3.03 C ATOM 623 C PRO A 579 6.299 -0.390 3.612 1.00 55.01 C ATOM 624 O PRO A 579 5.756 -1.484 3.456 1.00 21.01 O ATOM 625 CB PRO A 579 8.156 0.631 2.267 1.00 74.32 C ATOM 626 CG PRO A 579 8.487 1.900 2.973 1.00 33.13 C ATOM 627 CD PRO A 579 7.305 2.807 2.770 1.00 51.35 C ATOM 0 HA PRO A 579 6.157 0.007 1.561 1.00 3.03 H new ATOM 0 HB2 PRO A 579 8.677 -0.217 2.712 1.00 74.32 H new ATOM 0 HB3 PRO A 579 8.451 0.673 1.219 1.00 74.32 H new ATOM 0 HG2 PRO A 579 8.665 1.722 4.034 1.00 33.13 H new ATOM 0 HG3 PRO A 579 9.395 2.346 2.568 1.00 33.13 H new ATOM 0 HD2 PRO A 579 7.148 3.460 3.628 1.00 51.35 H new ATOM 0 HD3 PRO A 579 7.437 3.450 1.900 1.00 51.35 H new ATOM 635 N GLN A 580 6.620 0.095 4.806 1.00 42.44 N ATOM 636 CA GLN A 580 6.348 -0.648 6.030 1.00 2.33 C ATOM 637 C GLN A 580 4.894 -0.480 6.458 1.00 53.44 C ATOM 638 O GLN A 580 4.203 -1.459 6.737 1.00 31.44 O ATOM 639 CB GLN A 580 7.279 -0.181 7.152 1.00 34.13 C ATOM 640 CG GLN A 580 8.696 -0.717 7.030 1.00 34.43 C ATOM 641 CD GLN A 580 9.745 0.334 7.331 1.00 60.44 C ATOM 642 OE1 GLN A 580 10.627 0.126 8.165 1.00 62.01 O ATOM 643 NE2 GLN A 580 9.657 1.471 6.652 1.00 32.40 N ATOM 0 H GLN A 580 7.069 0.999 4.952 1.00 42.44 H new ATOM 0 HA GLN A 580 6.529 -1.704 5.832 1.00 2.33 H new ATOM 0 HB2 GLN A 580 7.311 0.909 7.156 1.00 34.13 H new ATOM 0 HB3 GLN A 580 6.863 -0.492 8.111 1.00 34.13 H new ATOM 0 HG2 GLN A 580 8.823 -1.557 7.713 1.00 34.43 H new ATOM 0 HG3 GLN A 580 8.850 -1.100 6.021 1.00 34.43 H new ATOM 0 HE21 GLN A 580 8.910 1.601 5.970 1.00 32.40 H new ATOM 0 HE22 GLN A 580 10.337 2.215 6.812 1.00 32.40 H new ATOM 652 N GLN A 581 4.437 0.767 6.506 1.00 74.24 N ATOM 653 CA GLN A 581 3.064 1.062 6.900 1.00 75.21 C ATOM 654 C GLN A 581 2.076 0.203 6.118 1.00 71.15 C ATOM 655 O GLN A 581 1.024 -0.177 6.632 1.00 33.22 O ATOM 656 CB GLN A 581 2.755 2.544 6.680 1.00 11.43 C ATOM 657 CG GLN A 581 2.050 3.200 7.857 1.00 43.03 C ATOM 658 CD GLN A 581 1.937 4.704 7.705 1.00 73.45 C ATOM 659 OE1 GLN A 581 0.857 5.275 7.860 1.00 55.22 O ATOM 660 NE2 GLN A 581 3.054 5.354 7.400 1.00 53.23 N ATOM 0 H GLN A 581 4.996 1.589 6.277 1.00 74.24 H new ATOM 0 HA GLN A 581 2.959 0.830 7.960 1.00 75.21 H new ATOM 0 HB2 GLN A 581 3.686 3.075 6.483 1.00 11.43 H new ATOM 0 HB3 GLN A 581 2.134 2.649 5.791 1.00 11.43 H new ATOM 0 HG2 GLN A 581 1.052 2.773 7.962 1.00 43.03 H new ATOM 0 HG3 GLN A 581 2.593 2.971 8.774 1.00 43.03 H new ATOM 0 HE21 GLN A 581 3.927 4.840 7.281 1.00 53.23 H new ATOM 0 HE22 GLN A 581 3.039 6.367 7.285 1.00 53.23 H new ATOM 669 N LEU A 582 2.421 -0.099 4.871 1.00 63.42 N ATOM 670 CA LEU A 582 1.565 -0.914 4.016 1.00 54.02 C ATOM 671 C LEU A 582 1.529 -2.360 4.501 1.00 74.33 C ATOM 672 O LEU A 582 0.481 -3.005 4.480 1.00 74.31 O ATOM 673 CB LEU A 582 2.058 -0.863 2.569 1.00 41.41 C ATOM 674 CG LEU A 582 1.455 0.236 1.693 1.00 15.42 C ATOM 675 CD1 LEU A 582 2.106 0.242 0.319 1.00 61.11 C ATOM 676 CD2 LEU A 582 -0.052 0.054 1.570 1.00 62.23 C ATOM 0 H LEU A 582 3.288 0.208 4.430 1.00 63.42 H new ATOM 0 HA LEU A 582 0.555 -0.508 4.064 1.00 54.02 H new ATOM 0 HB2 LEU A 582 3.141 -0.739 2.579 1.00 41.41 H new ATOM 0 HB3 LEU A 582 1.852 -1.826 2.102 1.00 41.41 H new ATOM 0 HG LEU A 582 1.648 1.198 2.168 1.00 15.42 H new ATOM 0 HD11 LEU A 582 1.664 1.031 -0.290 1.00 61.11 H new ATOM 0 HD12 LEU A 582 3.176 0.422 0.424 1.00 61.11 H new ATOM 0 HD13 LEU A 582 1.946 -0.722 -0.164 1.00 61.11 H new ATOM 0 HD21 LEU A 582 -0.464 0.845 0.943 1.00 62.23 H new ATOM 0 HD22 LEU A 582 -0.266 -0.915 1.119 1.00 62.23 H new ATOM 0 HD23 LEU A 582 -0.506 0.102 2.560 1.00 62.23 H new ATOM 688 N ALA A 583 2.679 -2.861 4.939 1.00 32.31 N ATOM 689 CA ALA A 583 2.777 -4.229 5.434 1.00 73.03 C ATOM 690 C ALA A 583 1.742 -4.495 6.522 1.00 51.23 C ATOM 691 O ALA A 583 1.223 -5.605 6.640 1.00 54.05 O ATOM 692 CB ALA A 583 4.179 -4.500 5.958 1.00 21.43 C ATOM 0 H ALA A 583 3.556 -2.340 4.961 1.00 32.31 H new ATOM 0 HA ALA A 583 2.574 -4.906 4.604 1.00 73.03 H new ATOM 0 HB1 ALA A 583 4.239 -5.525 6.325 1.00 21.43 H new ATOM 0 HB2 ALA A 583 4.901 -4.360 5.154 1.00 21.43 H new ATOM 0 HB3 ALA A 583 4.403 -3.810 6.772 1.00 21.43 H new ATOM 698 N ALA A 584 1.447 -3.470 7.314 1.00 25.31 N ATOM 699 CA ALA A 584 0.473 -3.594 8.392 1.00 42.41 C ATOM 700 C ALA A 584 -0.938 -3.764 7.840 1.00 72.15 C ATOM 701 O ALA A 584 -1.690 -4.628 8.289 1.00 1.24 O ATOM 702 CB ALA A 584 0.541 -2.379 9.307 1.00 22.50 C ATOM 0 H ALA A 584 1.868 -2.545 7.230 1.00 25.31 H new ATOM 0 HA ALA A 584 0.719 -4.485 8.970 1.00 42.41 H new ATOM 0 HB1 ALA A 584 -0.191 -2.485 10.107 1.00 22.50 H new ATOM 0 HB2 ALA A 584 1.540 -2.303 9.737 1.00 22.50 H new ATOM 0 HB3 ALA A 584 0.323 -1.478 8.733 1.00 22.50 H new ATOM 708 N GLU A 585 -1.290 -2.933 6.864 1.00 72.45 N ATOM 709 CA GLU A 585 -2.613 -2.992 6.251 1.00 62.31 C ATOM 710 C GLU A 585 -2.793 -4.290 5.469 1.00 22.32 C ATOM 711 O GLU A 585 -3.832 -4.946 5.564 1.00 4.34 O ATOM 712 CB GLU A 585 -2.825 -1.793 5.326 1.00 43.30 C ATOM 713 CG GLU A 585 -2.656 -0.451 6.020 1.00 73.33 C ATOM 714 CD GLU A 585 -3.772 -0.159 7.002 1.00 31.25 C ATOM 715 OE1 GLU A 585 -4.797 -0.873 6.966 1.00 11.11 O ATOM 716 OE2 GLU A 585 -3.623 0.783 7.809 1.00 32.30 O ATOM 0 H GLU A 585 -0.679 -2.212 6.481 1.00 72.45 H new ATOM 0 HA GLU A 585 -3.356 -2.962 7.048 1.00 62.31 H new ATOM 0 HB2 GLU A 585 -2.120 -1.855 4.497 1.00 43.30 H new ATOM 0 HB3 GLU A 585 -3.826 -1.848 4.898 1.00 43.30 H new ATOM 0 HG2 GLU A 585 -1.701 -0.435 6.546 1.00 73.33 H new ATOM 0 HG3 GLU A 585 -2.620 0.340 5.271 1.00 73.33 H new ATOM 724 N ILE A 586 -1.775 -4.655 4.697 1.00 52.24 N ATOM 725 CA ILE A 586 -1.820 -5.874 3.899 1.00 53.53 C ATOM 726 C ILE A 586 -1.977 -7.106 4.784 1.00 41.52 C ATOM 727 O ILE A 586 -2.635 -8.075 4.406 1.00 75.41 O ATOM 728 CB ILE A 586 -0.552 -6.032 3.039 1.00 15.22 C ATOM 729 CG1 ILE A 586 -0.383 -4.825 2.113 1.00 15.32 C ATOM 730 CG2 ILE A 586 -0.617 -7.319 2.232 1.00 42.15 C ATOM 731 CD1 ILE A 586 1.008 -4.696 1.535 1.00 61.32 C ATOM 0 H ILE A 586 -0.909 -4.124 4.607 1.00 52.24 H new ATOM 0 HA ILE A 586 -2.686 -5.788 3.243 1.00 53.53 H new ATOM 0 HB ILE A 586 0.313 -6.083 3.700 1.00 15.22 H new ATOM 0 HG12 ILE A 586 -1.101 -4.901 1.297 1.00 15.32 H new ATOM 0 HG13 ILE A 586 -0.623 -3.917 2.666 1.00 15.32 H new ATOM 0 HG21 ILE A 586 0.286 -7.417 1.629 1.00 42.15 H new ATOM 0 HG22 ILE A 586 -0.695 -8.170 2.909 1.00 42.15 H new ATOM 0 HG23 ILE A 586 -1.489 -7.295 1.578 1.00 42.15 H new ATOM 0 HD11 ILE A 586 1.054 -3.819 0.889 1.00 61.32 H new ATOM 0 HD12 ILE A 586 1.730 -4.588 2.345 1.00 61.32 H new ATOM 0 HD13 ILE A 586 1.245 -5.587 0.954 1.00 61.32 H new ATOM 743 N LEU A 587 -1.370 -7.059 5.965 1.00 41.44 N ATOM 744 CA LEU A 587 -1.443 -8.170 6.907 1.00 51.32 C ATOM 745 C LEU A 587 -2.889 -8.454 7.303 1.00 31.35 C ATOM 746 O LEU A 587 -3.348 -9.594 7.240 1.00 24.23 O ATOM 747 CB LEU A 587 -0.612 -7.863 8.154 1.00 62.54 C ATOM 748 CG LEU A 587 0.866 -8.250 8.086 1.00 62.41 C ATOM 749 CD1 LEU A 587 1.638 -7.614 9.232 1.00 52.43 C ATOM 750 CD2 LEU A 587 1.023 -9.764 8.113 1.00 11.42 C ATOM 0 H LEU A 587 -0.822 -6.264 6.293 1.00 41.44 H new ATOM 0 HA LEU A 587 -1.039 -9.056 6.418 1.00 51.32 H new ATOM 0 HB2 LEU A 587 -0.678 -6.794 8.357 1.00 62.54 H new ATOM 0 HB3 LEU A 587 -1.063 -8.377 9.003 1.00 62.54 H new ATOM 0 HG LEU A 587 1.276 -7.878 7.147 1.00 62.41 H new ATOM 0 HD11 LEU A 587 2.688 -7.901 9.167 1.00 52.43 H new ATOM 0 HD12 LEU A 587 1.554 -6.529 9.170 1.00 52.43 H new ATOM 0 HD13 LEU A 587 1.227 -7.956 10.182 1.00 52.43 H new ATOM 0 HD21 LEU A 587 2.081 -10.021 8.064 1.00 11.42 H new ATOM 0 HD22 LEU A 587 0.596 -10.158 9.036 1.00 11.42 H new ATOM 0 HD23 LEU A 587 0.504 -10.199 7.259 1.00 11.42 H new