USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 465 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 Set 1.1: A 598 ASN : amide:sc= -0.062 X(o=-0.12,f=-0.027) USER MOD Set 1.2: A 602 LYS NZ :NH3+ -168:sc= -0.061 (180deg=0) USER MOD Set 2.1: A 575 CYS SG : rot 178:sc= -4.58! USER MOD Set 2.2: A 578 CYS SG : rot -99:sc= -3.65! USER MOD Set 2.3: A 596 CYS SG : rot 180:sc= -6.66! USER MOD Set 2.4: A 599 CYS SG : rot 114:sc= 0.792 USER MOD Set 3.1: A 549 CYS SG : rot -54:sc= 0.0939 USER MOD Set 3.2: A 552 CYS SG : rot 130:sc= 1.01 USER MOD Set 3.3: A 569 HIS : no HD1:sc= -3.94 K(o=-4.1,f=-9.5!) USER MOD Set 3.4: A 572 HIS : no HD1:sc= -1.27 K(o=-4.1,f=-9.6) USER MOD Single : A 547 SER OG : rot 170:sc= -0.303 USER MOD Single : A 550 SER OG : rot -60:sc= -0.149 USER MOD Single : A 553 GLN : amide:sc= -3.65! C(o=-3.6!,f=-3.3!) USER MOD Single : A 554 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0657) USER MOD Single : A 557 THR OG1 : rot 40:sc= 0.34 USER MOD Single : A 560 CYS SG : rot 26:sc= 0.72 USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD Single : A 564 MET CE :methyl -166:sc= 0 (180deg=-0.00513) USER MOD Single : A 566 LYS NZ :NH3+ -145:sc= -0.044 (180deg=-0.614) USER MOD Single : A 567 LYS NZ :NH3+ -112:sc= 0.035 (180deg=-2.02!) USER MOD Single : A 580 LYS NZ :NH3+ 152:sc= -0.0162 (180deg=-0.299) USER MOD Single : A 581 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 583 ASN : amide:sc= -1.77 K(o=-1.8,f=-5.2!) USER MOD Single : A 584 LYS NZ :NH3+ -118:sc= 0.94 (180deg=-1.07) USER MOD Single : A 586 THR OG1 : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 GLN :FLIP amide:sc= -0.303 F(o=-2.2,f=-0.3) USER MOD Single : A 591 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 595 TYR OH : rot 30:sc= 0 USER MOD Single : A 597 GLN :FLIP amide:sc= -2.25! C(o=-4.2!,f=-2.2!) USER MOD Single : A 605 CYS SG : rot 180:sc= -0.0519 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 547 46.986 1.981 -6.516 1.00 0.00 N ATOM 110 CA SER A 547 47.565 2.229 -5.159 1.00 0.00 C ATOM 111 C SER A 547 48.490 3.449 -5.202 1.00 0.00 C ATOM 112 O SER A 547 49.461 3.478 -5.929 1.00 0.00 O ATOM 113 CB SER A 547 48.357 1.001 -4.704 1.00 0.00 C ATOM 114 OG SER A 547 47.672 0.373 -3.627 1.00 0.00 O ATOM 0 HA SER A 547 46.755 2.418 -4.455 1.00 0.00 H new ATOM 0 HB2 SER A 547 48.474 0.302 -5.532 1.00 0.00 H new ATOM 0 HB3 SER A 547 49.359 1.295 -4.391 1.00 0.00 H new ATOM 0 HG SER A 547 48.084 -0.496 -3.439 1.00 0.00 H new ATOM 120 N LEU A 548 48.196 4.459 -4.425 1.00 0.00 N ATOM 121 CA LEU A 548 49.061 5.673 -4.426 1.00 0.00 C ATOM 122 C LEU A 548 50.393 5.358 -3.749 1.00 0.00 C ATOM 123 O LEU A 548 50.446 4.681 -2.741 1.00 0.00 O ATOM 124 CB LEU A 548 48.367 6.808 -3.665 1.00 0.00 C ATOM 125 CG LEU A 548 47.451 7.592 -4.614 1.00 0.00 C ATOM 126 CD1 LEU A 548 46.477 6.638 -5.309 1.00 0.00 C ATOM 127 CD2 LEU A 548 46.662 8.633 -3.815 1.00 0.00 C ATOM 0 H LEU A 548 47.397 4.495 -3.792 1.00 0.00 H new ATOM 0 HA LEU A 548 49.237 5.980 -5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 548 47.785 6.400 -2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 548 49.112 7.475 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 548 48.060 8.091 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 548 45.831 7.203 -5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 548 47.038 5.899 -5.881 1.00 0.00 H new ATOM 0 HD13 LEU A 548 45.868 6.131 -4.561 1.00 0.00 H new ATOM 0 HD21 LEU A 548 46.011 9.191 -4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 548 46.058 8.131 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 548 47.355 9.320 -3.328 1.00 0.00 H new ATOM 139 N CYS A 549 51.468 5.863 -4.287 1.00 0.00 N ATOM 140 CA CYS A 549 52.800 5.620 -3.676 1.00 0.00 C ATOM 141 C CYS A 549 52.961 6.583 -2.514 1.00 0.00 C ATOM 142 O CYS A 549 53.053 7.780 -2.707 1.00 0.00 O ATOM 143 CB CYS A 549 53.897 5.877 -4.716 1.00 0.00 C ATOM 144 SG CYS A 549 55.374 6.583 -3.925 1.00 0.00 S ATOM 0 H CYS A 549 51.479 6.437 -5.130 1.00 0.00 H new ATOM 0 HA CYS A 549 52.880 4.589 -3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 549 54.157 4.944 -5.217 1.00 0.00 H new ATOM 0 HB3 CYS A 549 53.527 6.558 -5.482 1.00 0.00 H new ATOM 0 HG CYS A 549 55.039 7.638 -3.243 1.00 0.00 H new ATOM 149 N SER A 550 52.989 6.085 -1.310 1.00 0.00 N ATOM 150 CA SER A 550 53.143 6.998 -0.152 1.00 0.00 C ATOM 151 C SER A 550 54.360 7.880 -0.416 1.00 0.00 C ATOM 152 O SER A 550 55.480 7.415 -0.484 1.00 0.00 O ATOM 153 CB SER A 550 53.337 6.200 1.133 1.00 0.00 C ATOM 154 OG SER A 550 52.214 5.353 1.333 1.00 0.00 O ATOM 0 H SER A 550 52.912 5.094 -1.082 1.00 0.00 H new ATOM 0 HA SER A 550 52.249 7.609 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 550 54.249 5.606 1.072 1.00 0.00 H new ATOM 0 HB3 SER A 550 53.453 6.876 1.980 1.00 0.00 H new ATOM 0 HG SER A 550 51.402 5.898 1.406 1.00 0.00 H new ATOM 160 N GLY A 551 54.129 9.140 -0.619 1.00 0.00 N ATOM 161 CA GLY A 551 55.239 10.077 -0.943 1.00 0.00 C ATOM 162 C GLY A 551 54.904 10.742 -2.277 1.00 0.00 C ATOM 163 O GLY A 551 55.259 11.876 -2.531 1.00 0.00 O ATOM 0 H GLY A 551 53.205 9.570 -0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 551 55.350 10.826 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 551 56.186 9.541 -1.009 1.00 0.00 H new ATOM 167 N CYS A 552 54.204 10.029 -3.127 1.00 0.00 N ATOM 168 CA CYS A 552 53.810 10.583 -4.453 1.00 0.00 C ATOM 169 C CYS A 552 52.314 10.889 -4.452 1.00 0.00 C ATOM 170 O CYS A 552 51.850 11.752 -5.172 1.00 0.00 O ATOM 171 CB CYS A 552 54.090 9.545 -5.538 1.00 0.00 C ATOM 172 SG CYS A 552 55.771 9.756 -6.157 1.00 0.00 S ATOM 0 H CYS A 552 53.887 9.075 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 552 54.379 11.493 -4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 552 53.963 8.540 -5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 552 53.375 9.654 -6.353 1.00 0.00 H new ATOM 0 HG CYS A 552 56.382 8.608 -6.155 1.00 0.00 H new ATOM 177 N GLN A 553 51.554 10.172 -3.661 1.00 0.00 N ATOM 178 CA GLN A 553 50.080 10.395 -3.619 1.00 0.00 C ATOM 179 C GLN A 553 49.507 10.190 -5.025 1.00 0.00 C ATOM 180 O GLN A 553 48.504 10.768 -5.397 1.00 0.00 O ATOM 181 CB GLN A 553 49.784 11.816 -3.120 1.00 0.00 C ATOM 182 CG GLN A 553 49.827 11.840 -1.588 1.00 0.00 C ATOM 183 CD GLN A 553 51.144 11.238 -1.090 1.00 0.00 C ATOM 184 OE1 GLN A 553 52.209 11.741 -1.388 1.00 0.00 O ATOM 185 NE2 GLN A 553 51.114 10.174 -0.336 1.00 0.00 N ATOM 0 H GLN A 553 51.896 9.438 -3.040 1.00 0.00 H new ATOM 0 HA GLN A 553 49.615 9.686 -2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 553 50.515 12.515 -3.526 1.00 0.00 H new ATOM 0 HB3 GLN A 553 48.804 12.140 -3.472 1.00 0.00 H new ATOM 0 HG2 GLN A 553 49.728 12.865 -1.230 1.00 0.00 H new ATOM 0 HG3 GLN A 553 48.985 11.278 -1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 553 50.220 9.751 -0.086 1.00 0.00 H new ATOM 0 HE22 GLN A 553 51.984 9.765 0.003 1.00 0.00 H new ATOM 194 N LYS A 554 50.146 9.350 -5.798 1.00 0.00 N ATOM 195 CA LYS A 554 49.673 9.060 -7.181 1.00 0.00 C ATOM 196 C LYS A 554 49.720 7.545 -7.384 1.00 0.00 C ATOM 197 O LYS A 554 50.619 6.887 -6.896 1.00 0.00 O ATOM 198 CB LYS A 554 50.594 9.742 -8.199 1.00 0.00 C ATOM 199 CG LYS A 554 50.436 11.264 -8.108 1.00 0.00 C ATOM 200 CD LYS A 554 49.030 11.666 -8.562 1.00 0.00 C ATOM 201 CE LYS A 554 49.007 13.156 -8.911 1.00 0.00 C ATOM 202 NZ LYS A 554 49.290 13.958 -7.686 1.00 0.00 N ATOM 0 H LYS A 554 50.989 8.846 -5.523 1.00 0.00 H new ATOM 0 HA LYS A 554 48.659 9.435 -7.321 1.00 0.00 H new ATOM 0 HB2 LYS A 554 51.630 9.463 -8.009 1.00 0.00 H new ATOM 0 HB3 LYS A 554 50.352 9.402 -9.206 1.00 0.00 H new ATOM 0 HG2 LYS A 554 50.607 11.596 -7.084 1.00 0.00 H new ATOM 0 HG3 LYS A 554 51.184 11.755 -8.731 1.00 0.00 H new ATOM 0 HD2 LYS A 554 48.734 11.075 -9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 554 48.309 11.456 -7.772 1.00 0.00 H new ATOM 0 HE2 LYS A 554 49.749 13.372 -9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 554 48.035 13.429 -9.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 554 49.093 14.962 -7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 554 48.686 13.627 -6.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 554 50.289 13.846 -7.421 1.00 0.00 H new ATOM 216 N PRO A 555 48.758 6.987 -8.080 1.00 0.00 N ATOM 217 CA PRO A 555 48.714 5.519 -8.308 1.00 0.00 C ATOM 218 C PRO A 555 50.059 4.918 -8.703 1.00 0.00 C ATOM 219 O PRO A 555 50.928 5.582 -9.236 1.00 0.00 O ATOM 220 CB PRO A 555 47.707 5.393 -9.442 1.00 0.00 C ATOM 221 CG PRO A 555 46.909 6.700 -9.514 1.00 0.00 C ATOM 222 CD PRO A 555 47.650 7.768 -8.694 1.00 0.00 C ATOM 0 HA PRO A 555 48.448 4.975 -7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 555 48.218 5.206 -10.386 1.00 0.00 H new ATOM 0 HB3 PRO A 555 47.040 4.548 -9.268 1.00 0.00 H new ATOM 0 HG2 PRO A 555 46.803 7.023 -10.550 1.00 0.00 H new ATOM 0 HG3 PRO A 555 45.903 6.552 -9.122 1.00 0.00 H new ATOM 0 HD2 PRO A 555 48.023 8.577 -9.323 1.00 0.00 H new ATOM 0 HD3 PRO A 555 47.006 8.221 -7.940 1.00 0.00 H new ATOM 230 N ILE A 556 50.224 3.658 -8.428 1.00 0.00 N ATOM 231 CA ILE A 556 51.494 2.966 -8.753 1.00 0.00 C ATOM 232 C ILE A 556 51.256 2.009 -9.926 1.00 0.00 C ATOM 233 O ILE A 556 50.768 0.908 -9.756 1.00 0.00 O ATOM 234 CB ILE A 556 51.945 2.194 -7.511 1.00 0.00 C ATOM 235 CG1 ILE A 556 52.373 3.195 -6.428 1.00 0.00 C ATOM 236 CG2 ILE A 556 53.124 1.283 -7.863 1.00 0.00 C ATOM 237 CD1 ILE A 556 52.299 2.536 -5.047 1.00 0.00 C ATOM 0 H ILE A 556 49.519 3.070 -7.984 1.00 0.00 H new ATOM 0 HA ILE A 556 52.267 3.679 -9.039 1.00 0.00 H new ATOM 0 HB ILE A 556 51.122 1.581 -7.144 1.00 0.00 H new ATOM 0 HG12 ILE A 556 53.389 3.540 -6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 556 51.727 4.073 -6.456 1.00 0.00 H new ATOM 0 HG21 ILE A 556 53.440 0.737 -6.974 1.00 0.00 H new ATOM 0 HG22 ILE A 556 52.820 0.576 -8.635 1.00 0.00 H new ATOM 0 HG23 ILE A 556 53.953 1.887 -8.231 1.00 0.00 H new ATOM 0 HD11 ILE A 556 52.604 3.253 -4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 556 51.276 2.213 -4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 556 52.964 1.673 -5.020 1.00 0.00 H new ATOM 249 N THR A 557 51.592 2.431 -11.116 1.00 0.00 N ATOM 250 CA THR A 557 51.385 1.562 -12.310 1.00 0.00 C ATOM 251 C THR A 557 52.543 0.566 -12.422 1.00 0.00 C ATOM 252 O THR A 557 53.686 0.942 -12.596 1.00 0.00 O ATOM 253 CB THR A 557 51.317 2.434 -13.567 1.00 0.00 C ATOM 254 OG1 THR A 557 52.444 3.300 -13.603 1.00 0.00 O ATOM 255 CG2 THR A 557 50.031 3.267 -13.542 1.00 0.00 C ATOM 0 H THR A 557 52.002 3.344 -11.313 1.00 0.00 H new ATOM 0 HA THR A 557 50.450 1.011 -12.208 1.00 0.00 H new ATOM 0 HB THR A 557 51.319 1.798 -14.452 1.00 0.00 H new ATOM 0 HG1 THR A 557 53.239 2.815 -13.298 1.00 0.00 H new ATOM 0 HG21 THR A 557 49.982 3.888 -14.437 1.00 0.00 H new ATOM 0 HG22 THR A 557 49.167 2.602 -13.514 1.00 0.00 H new ATOM 0 HG23 THR A 557 50.027 3.904 -12.658 1.00 0.00 H new ATOM 263 N GLY A 558 52.246 -0.702 -12.304 1.00 0.00 N ATOM 264 CA GLY A 558 53.308 -1.748 -12.378 1.00 0.00 C ATOM 265 C GLY A 558 53.446 -2.383 -10.997 1.00 0.00 C ATOM 266 O GLY A 558 52.491 -2.448 -10.245 1.00 0.00 O ATOM 0 H GLY A 558 51.302 -1.061 -12.158 1.00 0.00 H new ATOM 0 HA2 GLY A 558 53.047 -2.503 -13.120 1.00 0.00 H new ATOM 0 HA3 GLY A 558 54.255 -1.308 -12.691 1.00 0.00 H new ATOM 270 N ARG A 559 54.617 -2.839 -10.642 1.00 0.00 N ATOM 271 CA ARG A 559 54.796 -3.447 -9.300 1.00 0.00 C ATOM 272 C ARG A 559 54.479 -2.402 -8.236 1.00 0.00 C ATOM 273 O ARG A 559 54.265 -1.244 -8.537 1.00 0.00 O ATOM 274 CB ARG A 559 56.237 -3.913 -9.148 1.00 0.00 C ATOM 275 CG ARG A 559 56.398 -5.262 -9.841 1.00 0.00 C ATOM 276 CD ARG A 559 56.497 -5.052 -11.349 1.00 0.00 C ATOM 277 NE ARG A 559 57.718 -5.735 -11.868 1.00 0.00 N ATOM 278 CZ ARG A 559 57.867 -5.941 -13.150 1.00 0.00 C ATOM 279 NH1 ARG A 559 58.937 -6.540 -13.591 1.00 0.00 N ATOM 280 NH2 ARG A 559 56.950 -5.547 -13.991 1.00 0.00 N ATOM 0 H ARG A 559 55.454 -2.815 -11.225 1.00 0.00 H new ATOM 0 HA ARG A 559 54.127 -4.300 -9.185 1.00 0.00 H new ATOM 0 HB2 ARG A 559 56.917 -3.182 -9.585 1.00 0.00 H new ATOM 0 HB3 ARG A 559 56.496 -3.999 -8.093 1.00 0.00 H new ATOM 0 HG2 ARG A 559 57.292 -5.767 -9.474 1.00 0.00 H new ATOM 0 HG3 ARG A 559 55.550 -5.906 -9.608 1.00 0.00 H new ATOM 0 HD2 ARG A 559 55.609 -5.448 -11.841 1.00 0.00 H new ATOM 0 HD3 ARG A 559 56.539 -3.987 -11.577 1.00 0.00 H new ATOM 0 HE ARG A 559 58.441 -6.043 -11.218 1.00 0.00 H new ATOM 0 HH11 ARG A 559 59.656 -6.847 -12.936 1.00 0.00 H new ATOM 0 HH12 ARG A 559 59.055 -6.702 -14.591 1.00 0.00 H new ATOM 0 HH21 ARG A 559 56.113 -5.076 -13.649 1.00 0.00 H new ATOM 0 HH22 ARG A 559 57.071 -5.710 -14.991 1.00 0.00 H new ATOM 294 N CYS A 560 54.448 -2.795 -6.998 1.00 0.00 N ATOM 295 CA CYS A 560 54.141 -1.814 -5.920 1.00 0.00 C ATOM 296 C CYS A 560 54.555 -2.380 -4.567 1.00 0.00 C ATOM 297 O CYS A 560 54.309 -3.530 -4.256 1.00 0.00 O ATOM 298 CB CYS A 560 52.640 -1.518 -5.913 1.00 0.00 C ATOM 299 SG CYS A 560 51.726 -3.014 -5.461 1.00 0.00 S ATOM 0 H CYS A 560 54.621 -3.750 -6.683 1.00 0.00 H new ATOM 0 HA CYS A 560 54.695 -0.894 -6.106 1.00 0.00 H new ATOM 0 HB2 CYS A 560 52.420 -0.718 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 560 52.323 -1.170 -6.896 1.00 0.00 H new ATOM 0 HG CYS A 560 52.483 -3.783 -4.736 1.00 0.00 H new ATOM 305 N ILE A 561 55.183 -1.572 -3.761 1.00 0.00 N ATOM 306 CA ILE A 561 55.621 -2.040 -2.419 1.00 0.00 C ATOM 307 C ILE A 561 54.534 -1.725 -1.393 1.00 0.00 C ATOM 308 O ILE A 561 53.823 -0.747 -1.511 1.00 0.00 O ATOM 309 CB ILE A 561 56.912 -1.321 -2.021 1.00 0.00 C ATOM 310 CG1 ILE A 561 57.813 -1.156 -3.255 1.00 0.00 C ATOM 311 CG2 ILE A 561 57.641 -2.135 -0.949 1.00 0.00 C ATOM 312 CD1 ILE A 561 58.159 -2.527 -3.844 1.00 0.00 C ATOM 0 H ILE A 561 55.413 -0.602 -3.976 1.00 0.00 H new ATOM 0 HA ILE A 561 55.797 -3.115 -2.451 1.00 0.00 H new ATOM 0 HB ILE A 561 56.671 -0.336 -1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 561 57.308 -0.547 -4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 561 58.727 -0.629 -2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 561 58.560 -1.623 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 561 57.000 -2.241 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 561 57.882 -3.122 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 561 58.798 -2.397 -4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 561 58.683 -3.122 -3.097 1.00 0.00 H new ATOM 0 HD13 ILE A 561 57.242 -3.039 -4.138 1.00 0.00 H new ATOM 324 N THR A 562 54.410 -2.543 -0.383 1.00 0.00 N ATOM 325 CA THR A 562 53.382 -2.296 0.667 1.00 0.00 C ATOM 326 C THR A 562 54.067 -2.308 2.031 1.00 0.00 C ATOM 327 O THR A 562 54.444 -3.347 2.538 1.00 0.00 O ATOM 328 CB THR A 562 52.314 -3.391 0.618 1.00 0.00 C ATOM 329 OG1 THR A 562 51.690 -3.383 -0.657 1.00 0.00 O ATOM 330 CG2 THR A 562 51.266 -3.135 1.705 1.00 0.00 C ATOM 0 H THR A 562 54.980 -3.376 -0.240 1.00 0.00 H new ATOM 0 HA THR A 562 52.904 -1.331 0.497 1.00 0.00 H new ATOM 0 HB THR A 562 52.780 -4.362 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 562 51.007 -4.085 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 562 50.506 -3.916 1.669 1.00 0.00 H new ATOM 0 HG22 THR A 562 51.747 -3.142 2.683 1.00 0.00 H new ATOM 0 HG23 THR A 562 50.798 -2.165 1.538 1.00 0.00 H new ATOM 338 N ALA A 563 54.237 -1.161 2.623 1.00 0.00 N ATOM 339 CA ALA A 563 54.904 -1.097 3.952 1.00 0.00 C ATOM 340 C ALA A 563 53.851 -1.230 5.053 1.00 0.00 C ATOM 341 O ALA A 563 53.033 -2.129 5.028 1.00 0.00 O ATOM 342 CB ALA A 563 55.638 0.240 4.079 1.00 0.00 C ATOM 0 H ALA A 563 53.942 -0.262 2.243 1.00 0.00 H new ATOM 0 HA ALA A 563 55.623 -1.910 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 563 56.129 0.294 5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 563 56.385 0.321 3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 563 54.923 1.058 3.988 1.00 0.00 H new ATOM 348 N MET A 564 53.859 -0.341 6.011 1.00 0.00 N ATOM 349 CA MET A 564 52.850 -0.408 7.105 1.00 0.00 C ATOM 350 C MET A 564 51.500 0.019 6.535 1.00 0.00 C ATOM 351 O MET A 564 50.925 1.012 6.937 1.00 0.00 O ATOM 352 CB MET A 564 53.255 0.545 8.225 1.00 0.00 C ATOM 353 CG MET A 564 54.593 0.100 8.821 1.00 0.00 C ATOM 354 SD MET A 564 54.997 1.142 10.245 1.00 0.00 S ATOM 355 CE MET A 564 54.495 -0.025 11.535 1.00 0.00 C ATOM 0 H MET A 564 54.523 0.430 6.082 1.00 0.00 H new ATOM 0 HA MET A 564 52.788 -1.421 7.503 1.00 0.00 H new ATOM 0 HB2 MET A 564 53.338 1.561 7.839 1.00 0.00 H new ATOM 0 HB3 MET A 564 52.488 0.559 8.999 1.00 0.00 H new ATOM 0 HG2 MET A 564 54.538 -0.945 9.126 1.00 0.00 H new ATOM 0 HG3 MET A 564 55.380 0.172 8.070 1.00 0.00 H new ATOM 0 HE1 MET A 564 54.424 0.496 12.490 1.00 0.00 H new ATOM 0 HE2 MET A 564 53.525 -0.452 11.282 1.00 0.00 H new ATOM 0 HE3 MET A 564 55.234 -0.823 11.611 1.00 0.00 H new ATOM 365 N ALA A 565 51.021 -0.715 5.570 1.00 0.00 N ATOM 366 CA ALA A 565 49.727 -0.373 4.908 1.00 0.00 C ATOM 367 C ALA A 565 49.977 0.772 3.925 1.00 0.00 C ATOM 368 O ALA A 565 49.142 1.093 3.101 1.00 0.00 O ATOM 369 CB ALA A 565 48.683 0.048 5.950 1.00 0.00 C ATOM 0 H ALA A 565 51.477 -1.551 5.205 1.00 0.00 H new ATOM 0 HA ALA A 565 49.343 -1.246 4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 565 47.747 0.293 5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 565 48.516 -0.771 6.649 1.00 0.00 H new ATOM 0 HB3 ALA A 565 49.043 0.921 6.494 1.00 0.00 H new ATOM 375 N LYS A 566 51.135 1.378 4.004 1.00 0.00 N ATOM 376 CA LYS A 566 51.472 2.497 3.078 1.00 0.00 C ATOM 377 C LYS A 566 52.131 1.923 1.824 1.00 0.00 C ATOM 378 O LYS A 566 52.994 1.071 1.903 1.00 0.00 O ATOM 379 CB LYS A 566 52.444 3.453 3.772 1.00 0.00 C ATOM 380 CG LYS A 566 51.678 4.659 4.320 1.00 0.00 C ATOM 381 CD LYS A 566 52.661 5.637 4.969 1.00 0.00 C ATOM 382 CE LYS A 566 53.191 5.043 6.278 1.00 0.00 C ATOM 383 NZ LYS A 566 54.552 4.480 6.053 1.00 0.00 N ATOM 0 H LYS A 566 51.865 1.142 4.676 1.00 0.00 H new ATOM 0 HA LYS A 566 50.566 3.037 2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 566 52.959 2.938 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 566 53.208 3.784 3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 566 51.134 5.154 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 566 50.938 4.332 5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 566 53.488 5.841 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 566 52.167 6.589 5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 566 53.227 5.811 7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 566 52.518 4.264 6.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 566 54.677 3.629 6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 566 54.663 4.230 5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 566 55.268 5.188 6.314 1.00 0.00 H new ATOM 397 N LYS A 567 51.730 2.378 0.668 1.00 0.00 N ATOM 398 CA LYS A 567 52.328 1.853 -0.589 1.00 0.00 C ATOM 399 C LYS A 567 53.474 2.757 -1.029 1.00 0.00 C ATOM 400 O LYS A 567 53.670 3.829 -0.498 1.00 0.00 O ATOM 401 CB LYS A 567 51.259 1.804 -1.680 1.00 0.00 C ATOM 402 CG LYS A 567 50.422 0.535 -1.513 1.00 0.00 C ATOM 403 CD LYS A 567 49.869 0.468 -0.086 1.00 0.00 C ATOM 404 CE LYS A 567 48.682 -0.495 -0.041 1.00 0.00 C ATOM 405 NZ LYS A 567 48.527 -1.030 1.341 1.00 0.00 N ATOM 0 H LYS A 567 51.013 3.092 0.541 1.00 0.00 H new ATOM 0 HA LYS A 567 52.713 0.848 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 567 50.620 2.685 -1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 567 51.727 1.817 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 567 49.603 0.531 -2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 567 51.032 -0.345 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 567 50.647 0.135 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 567 49.558 1.460 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 567 47.771 0.019 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 567 48.838 -1.314 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 48.755 -2.045 1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 49.171 -0.526 1.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 47.546 -0.894 1.658 1.00 0.00 H new ATOM 419 N PHE A 568 54.235 2.322 -1.994 1.00 0.00 N ATOM 420 CA PHE A 568 55.385 3.139 -2.480 1.00 0.00 C ATOM 421 C PHE A 568 55.746 2.694 -3.892 1.00 0.00 C ATOM 422 O PHE A 568 55.795 1.512 -4.175 1.00 0.00 O ATOM 423 CB PHE A 568 56.610 2.885 -1.592 1.00 0.00 C ATOM 424 CG PHE A 568 56.449 3.536 -0.237 1.00 0.00 C ATOM 425 CD1 PHE A 568 56.868 4.857 -0.038 1.00 0.00 C ATOM 426 CD2 PHE A 568 55.898 2.809 0.827 1.00 0.00 C ATOM 427 CE1 PHE A 568 56.736 5.450 1.223 1.00 0.00 C ATOM 428 CE2 PHE A 568 55.763 3.404 2.086 1.00 0.00 C ATOM 429 CZ PHE A 568 56.183 4.724 2.285 1.00 0.00 C ATOM 0 H PHE A 568 54.110 1.429 -2.471 1.00 0.00 H new ATOM 0 HA PHE A 568 55.108 4.193 -2.457 1.00 0.00 H new ATOM 0 HB2 PHE A 568 56.756 1.812 -1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 568 57.503 3.273 -2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 568 57.293 5.418 -0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 568 55.577 1.789 0.675 1.00 0.00 H new ATOM 0 HE1 PHE A 568 57.061 6.468 1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 568 55.335 2.845 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 568 56.081 5.183 3.257 1.00 0.00 H new ATOM 439 N HIS A 569 56.040 3.613 -4.774 1.00 0.00 N ATOM 440 CA HIS A 569 56.446 3.192 -6.141 1.00 0.00 C ATOM 441 C HIS A 569 57.661 2.280 -5.970 1.00 0.00 C ATOM 442 O HIS A 569 58.549 2.587 -5.198 1.00 0.00 O ATOM 443 CB HIS A 569 56.850 4.408 -6.983 1.00 0.00 C ATOM 444 CG HIS A 569 55.635 5.062 -7.582 1.00 0.00 C ATOM 445 ND1 HIS A 569 55.246 6.342 -7.226 1.00 0.00 N ATOM 446 CD2 HIS A 569 54.726 4.640 -8.520 1.00 0.00 C ATOM 447 CE1 HIS A 569 54.146 6.647 -7.940 1.00 0.00 C ATOM 448 NE2 HIS A 569 53.788 5.643 -8.743 1.00 0.00 N ATOM 0 H HIS A 569 56.017 4.619 -4.609 1.00 0.00 H new ATOM 0 HA HIS A 569 55.622 2.689 -6.647 1.00 0.00 H new ATOM 0 HB2 HIS A 569 57.387 5.125 -6.362 1.00 0.00 H new ATOM 0 HB3 HIS A 569 57.532 4.099 -7.775 1.00 0.00 H new ATOM 0 HD2 HIS A 569 54.737 3.677 -9.010 1.00 0.00 H new ATOM 0 HE1 HIS A 569 53.619 7.587 -7.871 1.00 0.00 H new ATOM 0 HE2 HIS A 569 52.995 5.617 -9.384 1.00 0.00 H new ATOM 456 N PRO A 570 57.709 1.170 -6.657 1.00 0.00 N ATOM 457 CA PRO A 570 58.862 0.234 -6.528 1.00 0.00 C ATOM 458 C PRO A 570 60.213 0.943 -6.682 1.00 0.00 C ATOM 459 O PRO A 570 61.259 0.366 -6.452 1.00 0.00 O ATOM 460 CB PRO A 570 58.606 -0.745 -7.672 1.00 0.00 C ATOM 461 CG PRO A 570 57.143 -0.591 -8.105 1.00 0.00 C ATOM 462 CD PRO A 570 56.634 0.762 -7.600 1.00 0.00 C ATOM 0 HA PRO A 570 58.925 -0.237 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 570 59.275 -0.539 -8.508 1.00 0.00 H new ATOM 0 HB3 PRO A 570 58.803 -1.768 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 570 57.060 -0.647 -9.190 1.00 0.00 H new ATOM 0 HG3 PRO A 570 56.539 -1.401 -7.697 1.00 0.00 H new ATOM 0 HD2 PRO A 570 56.510 1.479 -8.411 1.00 0.00 H new ATOM 0 HD3 PRO A 570 55.668 0.674 -7.103 1.00 0.00 H new ATOM 470 N GLU A 571 60.187 2.193 -7.059 1.00 0.00 N ATOM 471 CA GLU A 571 61.445 2.971 -7.225 1.00 0.00 C ATOM 472 C GLU A 571 61.506 4.086 -6.169 1.00 0.00 C ATOM 473 O GLU A 571 62.544 4.680 -5.947 1.00 0.00 O ATOM 474 CB GLU A 571 61.465 3.585 -8.624 1.00 0.00 C ATOM 475 CG GLU A 571 60.382 4.662 -8.719 1.00 0.00 C ATOM 476 CD GLU A 571 59.787 4.680 -10.129 1.00 0.00 C ATOM 477 OE1 GLU A 571 58.692 4.167 -10.294 1.00 0.00 O ATOM 478 OE2 GLU A 571 60.434 5.208 -11.017 1.00 0.00 O ATOM 0 H GLU A 571 59.334 2.714 -7.262 1.00 0.00 H new ATOM 0 HA GLU A 571 62.306 2.314 -7.098 1.00 0.00 H new ATOM 0 HB2 GLU A 571 62.444 4.018 -8.830 1.00 0.00 H new ATOM 0 HB3 GLU A 571 61.294 2.814 -9.375 1.00 0.00 H new ATOM 0 HG2 GLU A 571 59.598 4.468 -7.987 1.00 0.00 H new ATOM 0 HG3 GLU A 571 60.805 5.638 -8.481 1.00 0.00 H new ATOM 485 N HIS A 572 60.403 4.374 -5.514 1.00 0.00 N ATOM 486 CA HIS A 572 60.404 5.450 -4.473 1.00 0.00 C ATOM 487 C HIS A 572 60.479 4.814 -3.088 1.00 0.00 C ATOM 488 O HIS A 572 60.759 5.475 -2.107 1.00 0.00 O ATOM 489 CB HIS A 572 59.132 6.300 -4.600 1.00 0.00 C ATOM 490 CG HIS A 572 59.179 7.034 -5.914 1.00 0.00 C ATOM 491 ND1 HIS A 572 58.050 7.555 -6.540 1.00 0.00 N ATOM 492 CD2 HIS A 572 60.234 7.333 -6.745 1.00 0.00 C ATOM 493 CE1 HIS A 572 58.457 8.128 -7.690 1.00 0.00 C ATOM 494 NE2 HIS A 572 59.773 8.020 -7.859 1.00 0.00 N ATOM 0 H HIS A 572 59.506 3.911 -5.656 1.00 0.00 H new ATOM 0 HA HIS A 572 61.270 6.096 -4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 572 58.246 5.667 -4.551 1.00 0.00 H new ATOM 0 HB3 HIS A 572 59.064 7.007 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 572 61.265 7.072 -6.558 1.00 0.00 H new ATOM 0 HE1 HIS A 572 57.795 8.616 -8.390 1.00 0.00 H new ATOM 0 HE2 HIS A 572 60.326 8.369 -8.642 1.00 0.00 H new ATOM 502 N PHE A 573 60.261 3.529 -3.005 1.00 0.00 N ATOM 503 CA PHE A 573 60.352 2.841 -1.692 1.00 0.00 C ATOM 504 C PHE A 573 61.830 2.662 -1.366 1.00 0.00 C ATOM 505 O PHE A 573 62.432 1.661 -1.699 1.00 0.00 O ATOM 506 CB PHE A 573 59.678 1.472 -1.777 1.00 0.00 C ATOM 507 CG PHE A 573 59.688 0.811 -0.416 1.00 0.00 C ATOM 508 CD1 PHE A 573 60.332 -0.419 -0.240 1.00 0.00 C ATOM 509 CD2 PHE A 573 59.055 1.429 0.670 1.00 0.00 C ATOM 510 CE1 PHE A 573 60.341 -1.033 1.018 1.00 0.00 C ATOM 511 CE2 PHE A 573 59.064 0.816 1.928 1.00 0.00 C ATOM 512 CZ PHE A 573 59.707 -0.415 2.102 1.00 0.00 C ATOM 0 H PHE A 573 60.023 2.928 -3.794 1.00 0.00 H new ATOM 0 HA PHE A 573 59.854 3.427 -0.919 1.00 0.00 H new ATOM 0 HB2 PHE A 573 58.653 1.582 -2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 573 60.199 0.844 -2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 573 60.823 -0.895 -1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 573 58.560 2.379 0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 573 60.837 -1.983 1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 573 58.575 1.293 2.765 1.00 0.00 H new ATOM 0 HZ PHE A 573 59.714 -0.888 3.073 1.00 0.00 H new ATOM 522 N VAL A 574 62.422 3.638 -0.745 1.00 0.00 N ATOM 523 CA VAL A 574 63.873 3.544 -0.420 1.00 0.00 C ATOM 524 C VAL A 574 64.069 3.304 1.079 1.00 0.00 C ATOM 525 O VAL A 574 63.137 3.353 1.859 1.00 0.00 O ATOM 526 CB VAL A 574 64.574 4.844 -0.826 1.00 0.00 C ATOM 527 CG1 VAL A 574 64.401 5.075 -2.331 1.00 0.00 C ATOM 528 CG2 VAL A 574 63.964 6.021 -0.056 1.00 0.00 C ATOM 0 H VAL A 574 61.965 4.500 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 574 64.303 2.707 -0.970 1.00 0.00 H new ATOM 0 HB VAL A 574 65.636 4.768 -0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 574 64.901 6.001 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 574 64.839 4.241 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 574 63.340 5.148 -2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 574 64.465 6.945 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 574 62.901 6.096 -0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 574 64.092 5.861 1.015 1.00 0.00 H new ATOM 538 N CYS A 575 65.285 3.041 1.475 1.00 0.00 N ATOM 539 CA CYS A 575 65.582 2.789 2.914 1.00 0.00 C ATOM 540 C CYS A 575 65.610 4.112 3.678 1.00 0.00 C ATOM 541 O CYS A 575 66.259 5.055 3.271 1.00 0.00 O ATOM 542 CB CYS A 575 66.953 2.120 3.023 1.00 0.00 C ATOM 543 SG CYS A 575 67.502 2.122 4.749 1.00 0.00 S ATOM 0 H CYS A 575 66.094 2.990 0.856 1.00 0.00 H new ATOM 0 HA CYS A 575 64.811 2.146 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 575 66.899 1.097 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 575 67.676 2.648 2.401 1.00 0.00 H new ATOM 0 HG CYS A 575 68.642 1.504 4.842 1.00 0.00 H new ATOM 548 N ALA A 576 64.922 4.184 4.788 1.00 0.00 N ATOM 549 CA ALA A 576 64.922 5.445 5.590 1.00 0.00 C ATOM 550 C ALA A 576 66.289 5.618 6.273 1.00 0.00 C ATOM 551 O ALA A 576 66.380 6.004 7.423 1.00 0.00 O ATOM 552 CB ALA A 576 63.819 5.375 6.650 1.00 0.00 C ATOM 0 H ALA A 576 64.360 3.425 5.174 1.00 0.00 H new ATOM 0 HA ALA A 576 64.737 6.295 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 576 63.818 6.294 7.236 1.00 0.00 H new ATOM 0 HB2 ALA A 576 62.852 5.255 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 576 64.001 4.526 7.309 1.00 0.00 H new ATOM 558 N PHE A 577 67.350 5.338 5.560 1.00 0.00 N ATOM 559 CA PHE A 577 68.722 5.482 6.131 1.00 0.00 C ATOM 560 C PHE A 577 69.665 5.912 5.012 1.00 0.00 C ATOM 561 O PHE A 577 70.242 6.982 5.043 1.00 0.00 O ATOM 562 CB PHE A 577 69.189 4.136 6.696 1.00 0.00 C ATOM 563 CG PHE A 577 70.259 4.361 7.741 1.00 0.00 C ATOM 564 CD1 PHE A 577 69.943 5.010 8.942 1.00 0.00 C ATOM 565 CD2 PHE A 577 71.567 3.918 7.509 1.00 0.00 C ATOM 566 CE1 PHE A 577 70.935 5.216 9.908 1.00 0.00 C ATOM 567 CE2 PHE A 577 72.558 4.124 8.476 1.00 0.00 C ATOM 568 CZ PHE A 577 72.242 4.773 9.675 1.00 0.00 C ATOM 0 H PHE A 577 67.323 5.012 4.594 1.00 0.00 H new ATOM 0 HA PHE A 577 68.718 6.223 6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 577 68.345 3.604 7.135 1.00 0.00 H new ATOM 0 HB3 PHE A 577 69.578 3.510 5.893 1.00 0.00 H new ATOM 0 HD1 PHE A 577 68.934 5.351 9.122 1.00 0.00 H new ATOM 0 HD2 PHE A 577 71.811 3.417 6.584 1.00 0.00 H new ATOM 0 HE1 PHE A 577 70.692 5.717 10.833 1.00 0.00 H new ATOM 0 HE2 PHE A 577 73.567 3.782 8.297 1.00 0.00 H new ATOM 0 HZ PHE A 577 73.007 4.932 10.421 1.00 0.00 H new ATOM 578 N CYS A 578 69.810 5.081 4.015 1.00 0.00 N ATOM 579 CA CYS A 578 70.700 5.422 2.868 1.00 0.00 C ATOM 580 C CYS A 578 69.845 5.998 1.736 1.00 0.00 C ATOM 581 O CYS A 578 70.338 6.676 0.855 1.00 0.00 O ATOM 582 CB CYS A 578 71.418 4.160 2.384 1.00 0.00 C ATOM 583 SG CYS A 578 70.252 2.776 2.343 1.00 0.00 S ATOM 0 H CYS A 578 69.347 4.175 3.946 1.00 0.00 H new ATOM 0 HA CYS A 578 71.444 6.156 3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 578 71.836 4.326 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 578 72.252 3.927 3.047 1.00 0.00 H new ATOM 0 HG CYS A 578 70.404 2.049 3.410 1.00 0.00 H new ATOM 588 N LEU A 579 68.562 5.734 1.769 1.00 0.00 N ATOM 589 CA LEU A 579 67.638 6.259 0.717 1.00 0.00 C ATOM 590 C LEU A 579 68.132 5.863 -0.679 1.00 0.00 C ATOM 591 O LEU A 579 67.756 6.459 -1.670 1.00 0.00 O ATOM 592 CB LEU A 579 67.555 7.788 0.820 1.00 0.00 C ATOM 593 CG LEU A 579 67.038 8.184 2.208 1.00 0.00 C ATOM 594 CD1 LEU A 579 68.208 8.649 3.080 1.00 0.00 C ATOM 595 CD2 LEU A 579 66.023 9.323 2.071 1.00 0.00 C ATOM 0 H LEU A 579 68.111 5.170 2.489 1.00 0.00 H new ATOM 0 HA LEU A 579 66.649 5.827 0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 579 68.537 8.228 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 579 66.891 8.179 0.049 1.00 0.00 H new ATOM 0 HG LEU A 579 66.559 7.322 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 579 67.838 8.930 4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 579 68.931 7.839 3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 579 68.689 9.509 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 579 65.656 9.604 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 579 66.502 10.183 1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 579 65.187 8.993 1.453 1.00 0.00 H new ATOM 607 N LYS A 580 68.964 4.859 -0.768 1.00 0.00 N ATOM 608 CA LYS A 580 69.470 4.425 -2.104 1.00 0.00 C ATOM 609 C LYS A 580 68.334 3.740 -2.871 1.00 0.00 C ATOM 610 O LYS A 580 68.012 4.106 -3.985 1.00 0.00 O ATOM 611 CB LYS A 580 70.641 3.449 -1.918 1.00 0.00 C ATOM 612 CG LYS A 580 70.175 2.208 -1.144 1.00 0.00 C ATOM 613 CD LYS A 580 71.386 1.479 -0.551 1.00 0.00 C ATOM 614 CE LYS A 580 71.368 0.012 -0.986 1.00 0.00 C ATOM 615 NZ LYS A 580 71.571 -0.074 -2.460 1.00 0.00 N ATOM 0 H LYS A 580 69.315 4.321 0.025 1.00 0.00 H new ATOM 0 HA LYS A 580 69.817 5.291 -2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 580 71.036 3.154 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 580 71.452 3.940 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 580 69.490 2.501 -0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 580 69.626 1.540 -1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 580 72.308 1.956 -0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 580 71.366 1.546 0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 580 72.151 -0.541 -0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 580 70.418 -0.448 -0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 580 72.021 -0.982 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 580 70.652 -0.007 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 580 72.183 0.707 -2.772 1.00 0.00 H new ATOM 629 N GLN A 581 67.725 2.755 -2.268 1.00 0.00 N ATOM 630 CA GLN A 581 66.603 2.025 -2.919 1.00 0.00 C ATOM 631 C GLN A 581 66.125 0.949 -1.951 1.00 0.00 C ATOM 632 O GLN A 581 66.838 0.575 -1.039 1.00 0.00 O ATOM 633 CB GLN A 581 67.079 1.369 -4.221 1.00 0.00 C ATOM 634 CG GLN A 581 66.081 1.666 -5.345 1.00 0.00 C ATOM 635 CD GLN A 581 65.439 0.364 -5.824 1.00 0.00 C ATOM 636 OE1 GLN A 581 64.333 -0.041 -5.268 1.00 0.00 O flip ATOM 637 NE2 GLN A 581 65.949 -0.291 -6.711 1.00 0.00 N flip ATOM 0 H GLN A 581 67.964 2.421 -1.334 1.00 0.00 H new ATOM 0 HA GLN A 581 65.796 2.717 -3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 581 68.066 1.746 -4.489 1.00 0.00 H new ATOM 0 HB3 GLN A 581 67.175 0.292 -4.083 1.00 0.00 H new ATOM 0 HG2 GLN A 581 65.312 2.352 -4.989 1.00 0.00 H new ATOM 0 HG3 GLN A 581 66.589 2.158 -6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 581 66.815 0.027 -7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 581 65.511 -1.159 -7.021 1.00 0.00 H new ATOM 646 N LEU A 582 64.933 0.451 -2.120 1.00 0.00 N ATOM 647 CA LEU A 582 64.444 -0.591 -1.177 1.00 0.00 C ATOM 648 C LEU A 582 63.283 -1.373 -1.793 1.00 0.00 C ATOM 649 O LEU A 582 62.657 -0.943 -2.742 1.00 0.00 O ATOM 650 CB LEU A 582 63.987 0.088 0.118 1.00 0.00 C ATOM 651 CG LEU A 582 64.176 -0.865 1.294 1.00 0.00 C ATOM 652 CD1 LEU A 582 65.667 -1.043 1.584 1.00 0.00 C ATOM 653 CD2 LEU A 582 63.478 -0.289 2.528 1.00 0.00 C ATOM 0 H LEU A 582 64.283 0.716 -2.860 1.00 0.00 H new ATOM 0 HA LEU A 582 65.252 -1.292 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 582 64.559 1.001 0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 582 62.939 0.378 0.038 1.00 0.00 H new ATOM 0 HG LEU A 582 63.743 -1.835 1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 582 65.795 -1.725 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 582 66.162 -1.455 0.704 1.00 0.00 H new ATOM 0 HD13 LEU A 582 66.108 -0.077 1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 582 63.611 -0.967 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 582 63.911 0.681 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 582 62.414 -0.170 2.322 1.00 0.00 H new ATOM 665 N ASN A 583 62.999 -2.527 -1.247 1.00 0.00 N ATOM 666 CA ASN A 583 61.885 -3.366 -1.772 1.00 0.00 C ATOM 667 C ASN A 583 61.380 -4.282 -0.653 1.00 0.00 C ATOM 668 O ASN A 583 62.151 -4.954 0.005 1.00 0.00 O ATOM 669 CB ASN A 583 62.393 -4.214 -2.943 1.00 0.00 C ATOM 670 CG ASN A 583 61.301 -5.192 -3.386 1.00 0.00 C ATOM 671 OD1 ASN A 583 60.155 -4.817 -3.532 1.00 0.00 O ATOM 672 ND2 ASN A 583 61.609 -6.440 -3.605 1.00 0.00 N ATOM 0 H ASN A 583 63.498 -2.926 -0.452 1.00 0.00 H new ATOM 0 HA ASN A 583 61.072 -2.728 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 583 62.676 -3.569 -3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 583 63.287 -4.763 -2.646 1.00 0.00 H new ATOM 0 HD21 ASN A 583 60.888 -7.099 -3.898 1.00 0.00 H new ATOM 0 HD22 ASN A 583 62.571 -6.757 -3.483 1.00 0.00 H new ATOM 679 N LYS A 584 60.090 -4.312 -0.439 1.00 0.00 N ATOM 680 CA LYS A 584 59.513 -5.181 0.633 1.00 0.00 C ATOM 681 C LYS A 584 60.037 -6.613 0.472 1.00 0.00 C ATOM 682 O LYS A 584 60.111 -7.369 1.422 1.00 0.00 O ATOM 683 CB LYS A 584 57.982 -5.167 0.505 1.00 0.00 C ATOM 684 CG LYS A 584 57.363 -6.387 1.204 1.00 0.00 C ATOM 685 CD LYS A 584 57.616 -6.314 2.715 1.00 0.00 C ATOM 686 CE LYS A 584 56.672 -5.288 3.353 1.00 0.00 C ATOM 687 NZ LYS A 584 55.264 -5.764 3.238 1.00 0.00 N ATOM 0 H LYS A 584 59.406 -3.768 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 584 59.805 -4.808 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 584 57.585 -4.251 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 584 57.701 -5.165 -0.548 1.00 0.00 H new ATOM 0 HG2 LYS A 584 56.291 -6.423 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 584 57.792 -7.304 0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 584 57.461 -7.294 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 584 58.652 -6.036 2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 584 56.933 -5.142 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 584 56.781 -4.322 2.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 584 54.716 -5.091 2.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 584 55.250 -6.698 2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 584 54.843 -5.835 4.186 1.00 0.00 H new ATOM 701 N GLY A 585 60.390 -6.985 -0.728 1.00 0.00 N ATOM 702 CA GLY A 585 60.900 -8.364 -0.981 1.00 0.00 C ATOM 703 C GLY A 585 62.028 -8.721 -0.009 1.00 0.00 C ATOM 704 O GLY A 585 62.151 -9.858 0.404 1.00 0.00 O ATOM 0 H GLY A 585 60.347 -6.387 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 585 60.086 -9.081 -0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 585 61.262 -8.439 -2.006 1.00 0.00 H new ATOM 708 N THR A 586 62.860 -7.776 0.354 1.00 0.00 N ATOM 709 CA THR A 586 63.982 -8.101 1.290 1.00 0.00 C ATOM 710 C THR A 586 64.345 -6.886 2.151 1.00 0.00 C ATOM 711 O THR A 586 65.497 -6.685 2.487 1.00 0.00 O ATOM 712 CB THR A 586 65.215 -8.526 0.480 1.00 0.00 C ATOM 713 OG1 THR A 586 65.544 -7.502 -0.449 1.00 0.00 O ATOM 714 CG2 THR A 586 64.922 -9.825 -0.273 1.00 0.00 C ATOM 0 H THR A 586 62.813 -6.804 0.047 1.00 0.00 H new ATOM 0 HA THR A 586 63.661 -8.912 1.944 1.00 0.00 H new ATOM 0 HB THR A 586 66.052 -8.689 1.158 1.00 0.00 H new ATOM 0 HG1 THR A 586 66.332 -7.770 -0.966 1.00 0.00 H new ATOM 0 HG21 THR A 586 65.801 -10.120 -0.845 1.00 0.00 H new ATOM 0 HG22 THR A 586 64.673 -10.611 0.440 1.00 0.00 H new ATOM 0 HG23 THR A 586 64.083 -9.671 -0.951 1.00 0.00 H new ATOM 722 N PHE A 587 63.387 -6.081 2.528 1.00 0.00 N ATOM 723 CA PHE A 587 63.716 -4.901 3.380 1.00 0.00 C ATOM 724 C PHE A 587 63.442 -5.235 4.846 1.00 0.00 C ATOM 725 O PHE A 587 62.986 -6.310 5.183 1.00 0.00 O ATOM 726 CB PHE A 587 62.866 -3.682 2.970 1.00 0.00 C ATOM 727 CG PHE A 587 61.649 -3.557 3.866 1.00 0.00 C ATOM 728 CD1 PHE A 587 60.758 -4.631 3.999 1.00 0.00 C ATOM 729 CD2 PHE A 587 61.418 -2.368 4.570 1.00 0.00 C ATOM 730 CE1 PHE A 587 59.641 -4.514 4.833 1.00 0.00 C ATOM 731 CE2 PHE A 587 60.299 -2.253 5.403 1.00 0.00 C ATOM 732 CZ PHE A 587 59.410 -3.325 5.534 1.00 0.00 C ATOM 0 H PHE A 587 62.402 -6.187 2.286 1.00 0.00 H new ATOM 0 HA PHE A 587 64.770 -4.659 3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 587 63.467 -2.775 3.034 1.00 0.00 H new ATOM 0 HB3 PHE A 587 62.551 -3.784 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 587 60.934 -5.549 3.458 1.00 0.00 H new ATOM 0 HD2 PHE A 587 62.104 -1.540 4.470 1.00 0.00 H new ATOM 0 HE1 PHE A 587 58.956 -5.342 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 587 60.122 -1.336 5.945 1.00 0.00 H new ATOM 0 HZ PHE A 587 58.546 -3.235 6.176 1.00 0.00 H new ATOM 742 N LYS A 588 63.699 -4.294 5.702 1.00 0.00 N ATOM 743 CA LYS A 588 63.450 -4.473 7.155 1.00 0.00 C ATOM 744 C LYS A 588 62.931 -3.138 7.688 1.00 0.00 C ATOM 745 O LYS A 588 62.996 -2.136 7.004 1.00 0.00 O ATOM 746 CB LYS A 588 64.757 -4.843 7.866 1.00 0.00 C ATOM 747 CG LYS A 588 65.051 -6.338 7.695 1.00 0.00 C ATOM 748 CD LYS A 588 64.093 -7.160 8.565 1.00 0.00 C ATOM 749 CE LYS A 588 63.156 -7.977 7.673 1.00 0.00 C ATOM 750 NZ LYS A 588 62.390 -8.943 8.511 1.00 0.00 N ATOM 0 H LYS A 588 64.082 -3.383 5.449 1.00 0.00 H new ATOM 0 HA LYS A 588 62.729 -5.271 7.331 1.00 0.00 H new ATOM 0 HB2 LYS A 588 65.579 -4.255 7.459 1.00 0.00 H new ATOM 0 HB3 LYS A 588 64.684 -4.599 8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 588 64.940 -6.622 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 588 66.083 -6.549 7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 588 64.659 -7.824 9.218 1.00 0.00 H new ATOM 0 HD3 LYS A 588 63.513 -6.499 9.208 1.00 0.00 H new ATOM 0 HE2 LYS A 588 62.471 -7.315 7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 588 63.731 -8.511 6.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 61.753 -9.499 7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 63.051 -9.582 8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 61.831 -8.423 9.217 1.00 0.00 H new ATOM 764 N GLU A 589 62.415 -3.097 8.883 1.00 0.00 N ATOM 765 CA GLU A 589 61.904 -1.801 9.409 1.00 0.00 C ATOM 766 C GLU A 589 62.280 -1.641 10.881 1.00 0.00 C ATOM 767 O GLU A 589 62.409 -2.601 11.617 1.00 0.00 O ATOM 768 CB GLU A 589 60.379 -1.734 9.245 1.00 0.00 C ATOM 769 CG GLU A 589 59.687 -2.345 10.467 1.00 0.00 C ATOM 770 CD GLU A 589 58.244 -2.707 10.107 1.00 0.00 C ATOM 771 OE1 GLU A 589 58.040 -3.786 9.575 1.00 0.00 O ATOM 772 OE2 GLU A 589 57.368 -1.898 10.366 1.00 0.00 O ATOM 0 H GLU A 589 62.325 -3.894 9.513 1.00 0.00 H new ATOM 0 HA GLU A 589 62.359 -0.988 8.842 1.00 0.00 H new ATOM 0 HB2 GLU A 589 60.065 -0.698 9.121 1.00 0.00 H new ATOM 0 HB3 GLU A 589 60.079 -2.268 8.343 1.00 0.00 H new ATOM 0 HG2 GLU A 589 60.225 -3.234 10.797 1.00 0.00 H new ATOM 0 HG3 GLU A 589 59.700 -1.639 11.297 1.00 0.00 H new ATOM 779 N GLN A 590 62.449 -0.422 11.303 1.00 0.00 N ATOM 780 CA GLN A 590 62.809 -0.143 12.716 1.00 0.00 C ATOM 781 C GLN A 590 62.298 1.251 13.068 1.00 0.00 C ATOM 782 O GLN A 590 62.249 2.125 12.229 1.00 0.00 O ATOM 783 CB GLN A 590 64.331 -0.183 12.872 1.00 0.00 C ATOM 784 CG GLN A 590 64.701 -0.215 14.358 1.00 0.00 C ATOM 785 CD GLN A 590 64.407 -1.601 14.935 1.00 0.00 C ATOM 786 OE1 GLN A 590 64.656 -2.659 14.215 1.00 0.00 O flip ATOM 787 NE2 GLN A 590 63.946 -1.723 16.052 1.00 0.00 N flip ATOM 0 H GLN A 590 62.351 0.407 10.717 1.00 0.00 H new ATOM 0 HA GLN A 590 62.365 -0.888 13.376 1.00 0.00 H new ATOM 0 HB2 GLN A 590 64.734 -1.062 12.369 1.00 0.00 H new ATOM 0 HB3 GLN A 590 64.777 0.690 12.396 1.00 0.00 H new ATOM 0 HG2 GLN A 590 65.757 0.025 14.485 1.00 0.00 H new ATOM 0 HG3 GLN A 590 64.134 0.542 14.900 1.00 0.00 H new ATOM 0 HE21 GLN A 590 63.751 -0.896 16.616 1.00 0.00 H new ATOM 0 HE22 GLN A 590 63.754 -2.652 16.426 1.00 0.00 H new ATOM 796 N ASN A 591 61.918 1.469 14.294 1.00 0.00 N ATOM 797 CA ASN A 591 61.415 2.816 14.694 1.00 0.00 C ATOM 798 C ASN A 591 60.256 3.251 13.781 1.00 0.00 C ATOM 799 O ASN A 591 59.939 4.422 13.694 1.00 0.00 O ATOM 800 CB ASN A 591 62.557 3.832 14.595 1.00 0.00 C ATOM 801 CG ASN A 591 63.532 3.624 15.754 1.00 0.00 C ATOM 802 OD1 ASN A 591 63.174 3.786 16.904 1.00 0.00 O ATOM 803 ND2 ASN A 591 64.760 3.269 15.498 1.00 0.00 N ATOM 0 H ASN A 591 61.933 0.773 15.040 1.00 0.00 H new ATOM 0 HA ASN A 591 61.050 2.768 15.720 1.00 0.00 H new ATOM 0 HB2 ASN A 591 63.077 3.718 13.644 1.00 0.00 H new ATOM 0 HB3 ASN A 591 62.158 4.846 14.620 1.00 0.00 H new ATOM 0 HD21 ASN A 591 65.420 3.127 16.263 1.00 0.00 H new ATOM 0 HD22 ASN A 591 65.061 3.133 14.533 1.00 0.00 H new ATOM 810 N ASP A 592 59.620 2.316 13.112 1.00 0.00 N ATOM 811 CA ASP A 592 58.466 2.655 12.213 1.00 0.00 C ATOM 812 C ASP A 592 58.960 3.189 10.861 1.00 0.00 C ATOM 813 O ASP A 592 58.289 3.974 10.218 1.00 0.00 O ATOM 814 CB ASP A 592 57.577 3.714 12.878 1.00 0.00 C ATOM 815 CG ASP A 592 56.115 3.480 12.486 1.00 0.00 C ATOM 816 OD1 ASP A 592 55.442 2.751 13.196 1.00 0.00 O ATOM 817 OD2 ASP A 592 55.694 4.034 11.484 1.00 0.00 O ATOM 0 H ASP A 592 59.853 1.324 13.150 1.00 0.00 H new ATOM 0 HA ASP A 592 57.893 1.744 12.043 1.00 0.00 H new ATOM 0 HB2 ASP A 592 57.685 3.665 13.962 1.00 0.00 H new ATOM 0 HB3 ASP A 592 57.891 4.712 12.571 1.00 0.00 H new ATOM 822 N LYS A 593 60.111 2.765 10.410 1.00 0.00 N ATOM 823 CA LYS A 593 60.614 3.249 9.088 1.00 0.00 C ATOM 824 C LYS A 593 61.346 2.103 8.379 1.00 0.00 C ATOM 825 O LYS A 593 61.818 1.181 9.012 1.00 0.00 O ATOM 826 CB LYS A 593 61.560 4.449 9.267 1.00 0.00 C ATOM 827 CG LYS A 593 61.843 4.715 10.750 1.00 0.00 C ATOM 828 CD LYS A 593 62.452 6.112 10.905 1.00 0.00 C ATOM 829 CE LYS A 593 62.800 6.363 12.373 1.00 0.00 C ATOM 830 NZ LYS A 593 63.301 7.757 12.532 1.00 0.00 N ATOM 0 H LYS A 593 60.722 2.108 10.895 1.00 0.00 H new ATOM 0 HA LYS A 593 59.767 3.575 8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 593 62.497 4.258 8.744 1.00 0.00 H new ATOM 0 HB3 LYS A 593 61.117 5.336 8.814 1.00 0.00 H new ATOM 0 HG2 LYS A 593 60.921 4.641 11.327 1.00 0.00 H new ATOM 0 HG3 LYS A 593 62.526 3.962 11.143 1.00 0.00 H new ATOM 0 HD2 LYS A 593 63.347 6.199 10.289 1.00 0.00 H new ATOM 0 HD3 LYS A 593 61.748 6.867 10.554 1.00 0.00 H new ATOM 0 HE2 LYS A 593 61.921 6.207 12.998 1.00 0.00 H new ATOM 0 HE3 LYS A 593 63.557 5.653 12.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 593 63.538 7.929 13.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 593 64.150 7.890 11.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 593 62.565 8.427 12.231 1.00 0.00 H new ATOM 844 N PRO A 594 61.421 2.153 7.068 1.00 0.00 N ATOM 845 CA PRO A 594 62.089 1.080 6.272 1.00 0.00 C ATOM 846 C PRO A 594 63.605 1.067 6.425 1.00 0.00 C ATOM 847 O PRO A 594 64.228 2.068 6.721 1.00 0.00 O ATOM 848 CB PRO A 594 61.716 1.465 4.847 1.00 0.00 C ATOM 849 CG PRO A 594 61.333 2.942 4.862 1.00 0.00 C ATOM 850 CD PRO A 594 60.852 3.279 6.277 1.00 0.00 C ATOM 0 HA PRO A 594 61.776 0.084 6.585 1.00 0.00 H new ATOM 0 HB2 PRO A 594 62.553 1.292 4.170 1.00 0.00 H new ATOM 0 HB3 PRO A 594 60.886 0.856 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 594 62.187 3.562 4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 594 60.548 3.142 4.133 1.00 0.00 H new ATOM 0 HD2 PRO A 594 61.224 4.246 6.616 1.00 0.00 H new ATOM 0 HD3 PRO A 594 59.765 3.316 6.341 1.00 0.00 H new ATOM 858 N TYR A 595 64.187 -0.073 6.204 1.00 0.00 N ATOM 859 CA TYR A 595 65.662 -0.224 6.306 1.00 0.00 C ATOM 860 C TYR A 595 66.057 -1.486 5.544 1.00 0.00 C ATOM 861 O TYR A 595 65.552 -2.555 5.822 1.00 0.00 O ATOM 862 CB TYR A 595 66.066 -0.388 7.777 1.00 0.00 C ATOM 863 CG TYR A 595 65.889 0.919 8.512 1.00 0.00 C ATOM 864 CD1 TYR A 595 66.794 1.966 8.308 1.00 0.00 C ATOM 865 CD2 TYR A 595 64.817 1.084 9.396 1.00 0.00 C ATOM 866 CE1 TYR A 595 66.626 3.178 8.987 1.00 0.00 C ATOM 867 CE2 TYR A 595 64.651 2.295 10.074 1.00 0.00 C ATOM 868 CZ TYR A 595 65.555 3.342 9.870 1.00 0.00 C ATOM 869 OH TYR A 595 65.390 4.538 10.539 1.00 0.00 O ATOM 0 H TYR A 595 63.691 -0.928 5.951 1.00 0.00 H new ATOM 0 HA TYR A 595 66.158 0.654 5.893 1.00 0.00 H new ATOM 0 HB2 TYR A 595 65.458 -1.163 8.245 1.00 0.00 H new ATOM 0 HB3 TYR A 595 67.104 -0.714 7.843 1.00 0.00 H new ATOM 0 HD1 TYR A 595 67.622 1.839 7.627 1.00 0.00 H new ATOM 0 HD2 TYR A 595 64.118 0.276 9.554 1.00 0.00 H new ATOM 0 HE1 TYR A 595 67.324 3.987 8.829 1.00 0.00 H new ATOM 0 HE2 TYR A 595 63.823 2.422 10.756 1.00 0.00 H new ATOM 0 HH TYR A 595 65.743 5.270 9.992 1.00 0.00 H new ATOM 879 N CYS A 596 66.946 -1.389 4.592 1.00 0.00 N ATOM 880 CA CYS A 596 67.345 -2.614 3.841 1.00 0.00 C ATOM 881 C CYS A 596 67.752 -3.684 4.846 1.00 0.00 C ATOM 882 O CYS A 596 68.327 -3.388 5.874 1.00 0.00 O ATOM 883 CB CYS A 596 68.530 -2.317 2.913 1.00 0.00 C ATOM 884 SG CYS A 596 68.531 -0.570 2.445 1.00 0.00 S ATOM 0 H CYS A 596 67.408 -0.526 4.305 1.00 0.00 H new ATOM 0 HA CYS A 596 66.506 -2.954 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 596 69.465 -2.568 3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 596 68.468 -2.940 2.021 1.00 0.00 H new ATOM 0 HG CYS A 596 69.540 -0.331 1.661 1.00 0.00 H new ATOM 889 N GLN A 597 67.464 -4.920 4.561 1.00 0.00 N ATOM 890 CA GLN A 597 67.847 -6.006 5.503 1.00 0.00 C ATOM 891 C GLN A 597 69.323 -5.827 5.857 1.00 0.00 C ATOM 892 O GLN A 597 69.731 -6.017 6.984 1.00 0.00 O ATOM 893 CB GLN A 597 67.598 -7.355 4.817 1.00 0.00 C ATOM 894 CG GLN A 597 68.742 -8.342 5.093 1.00 0.00 C ATOM 895 CD GLN A 597 68.839 -8.644 6.595 1.00 0.00 C ATOM 896 OE1 GLN A 597 67.865 -8.294 7.390 1.00 0.00 O flip ATOM 897 NE2 GLN A 597 69.816 -9.206 7.048 1.00 0.00 N flip ATOM 0 H GLN A 597 66.980 -5.226 3.717 1.00 0.00 H new ATOM 0 HA GLN A 597 67.258 -5.971 6.419 1.00 0.00 H new ATOM 0 HB2 GLN A 597 66.658 -7.777 5.171 1.00 0.00 H new ATOM 0 HB3 GLN A 597 67.496 -7.205 3.742 1.00 0.00 H new ATOM 0 HG2 GLN A 597 68.574 -9.266 4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 597 69.684 -7.925 4.738 1.00 0.00 H new ATOM 0 HE21 GLN A 597 70.579 -9.481 6.429 1.00 0.00 H new ATOM 0 HE22 GLN A 597 69.873 -9.403 8.047 1.00 0.00 H new ATOM 906 N ASN A 598 70.116 -5.424 4.898 1.00 0.00 N ATOM 907 CA ASN A 598 71.560 -5.189 5.165 1.00 0.00 C ATOM 908 C ASN A 598 71.681 -4.008 6.128 1.00 0.00 C ATOM 909 O ASN A 598 72.489 -4.014 7.035 1.00 0.00 O ATOM 910 CB ASN A 598 72.278 -4.865 3.852 1.00 0.00 C ATOM 911 CG ASN A 598 73.748 -4.544 4.133 1.00 0.00 C ATOM 912 OD1 ASN A 598 74.143 -3.395 4.130 1.00 0.00 O ATOM 913 ND2 ASN A 598 74.579 -5.518 4.381 1.00 0.00 N ATOM 0 H ASN A 598 69.821 -5.248 3.938 1.00 0.00 H new ATOM 0 HA ASN A 598 72.015 -6.078 5.603 1.00 0.00 H new ATOM 0 HB2 ASN A 598 72.205 -5.711 3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 598 71.798 -4.017 3.363 1.00 0.00 H new ATOM 0 HD21 ASN A 598 75.560 -5.315 4.572 1.00 0.00 H new ATOM 0 HD22 ASN A 598 74.248 -6.483 4.384 1.00 0.00 H new ATOM 920 N CYS A 599 70.855 -3.008 5.950 1.00 0.00 N ATOM 921 CA CYS A 599 70.887 -1.834 6.868 1.00 0.00 C ATOM 922 C CYS A 599 70.401 -2.300 8.237 1.00 0.00 C ATOM 923 O CYS A 599 71.121 -2.239 9.204 1.00 0.00 O ATOM 924 CB CYS A 599 69.963 -0.729 6.343 1.00 0.00 C ATOM 925 SG CYS A 599 70.869 0.333 5.189 1.00 0.00 S ATOM 0 H CYS A 599 70.159 -2.956 5.206 1.00 0.00 H new ATOM 0 HA CYS A 599 71.899 -1.434 6.933 1.00 0.00 H new ATOM 0 HB2 CYS A 599 69.100 -1.170 5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 599 69.582 -0.136 7.174 1.00 0.00 H new ATOM 0 HG CYS A 599 70.374 0.197 3.995 1.00 0.00 H new ATOM 930 N PHE A 600 69.191 -2.801 8.312 1.00 0.00 N ATOM 931 CA PHE A 600 68.659 -3.314 9.613 1.00 0.00 C ATOM 932 C PHE A 600 69.715 -4.230 10.228 1.00 0.00 C ATOM 933 O PHE A 600 70.038 -4.141 11.395 1.00 0.00 O ATOM 934 CB PHE A 600 67.373 -4.102 9.335 1.00 0.00 C ATOM 935 CG PHE A 600 66.985 -4.937 10.536 1.00 0.00 C ATOM 936 CD1 PHE A 600 67.548 -6.207 10.717 1.00 0.00 C ATOM 937 CD2 PHE A 600 66.052 -4.447 11.459 1.00 0.00 C ATOM 938 CE1 PHE A 600 67.180 -6.985 11.821 1.00 0.00 C ATOM 939 CE2 PHE A 600 65.686 -5.226 12.563 1.00 0.00 C ATOM 940 CZ PHE A 600 66.249 -6.495 12.743 1.00 0.00 C ATOM 0 H PHE A 600 68.547 -2.877 7.525 1.00 0.00 H new ATOM 0 HA PHE A 600 68.438 -2.497 10.300 1.00 0.00 H new ATOM 0 HB2 PHE A 600 66.565 -3.413 9.089 1.00 0.00 H new ATOM 0 HB3 PHE A 600 67.517 -4.748 8.469 1.00 0.00 H new ATOM 0 HD1 PHE A 600 68.266 -6.586 10.005 1.00 0.00 H new ATOM 0 HD2 PHE A 600 65.615 -3.469 11.319 1.00 0.00 H new ATOM 0 HE1 PHE A 600 67.615 -7.964 11.961 1.00 0.00 H new ATOM 0 HE2 PHE A 600 64.969 -4.848 13.276 1.00 0.00 H new ATOM 0 HZ PHE A 600 65.964 -7.096 13.594 1.00 0.00 H new ATOM 950 N LEU A 601 70.273 -5.088 9.422 1.00 0.00 N ATOM 951 CA LEU A 601 71.340 -6.005 9.900 1.00 0.00 C ATOM 952 C LEU A 601 72.508 -5.153 10.413 1.00 0.00 C ATOM 953 O LEU A 601 73.273 -5.561 11.262 1.00 0.00 O ATOM 954 CB LEU A 601 71.785 -6.862 8.713 1.00 0.00 C ATOM 955 CG LEU A 601 72.967 -7.750 9.098 1.00 0.00 C ATOM 956 CD1 LEU A 601 72.468 -8.939 9.923 1.00 0.00 C ATOM 957 CD2 LEU A 601 73.635 -8.257 7.818 1.00 0.00 C ATOM 0 H LEU A 601 70.030 -5.193 8.437 1.00 0.00 H new ATOM 0 HA LEU A 601 70.988 -6.651 10.704 1.00 0.00 H new ATOM 0 HB2 LEU A 601 70.954 -7.481 8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 601 72.064 -6.219 7.879 1.00 0.00 H new ATOM 0 HG LEU A 601 73.683 -7.181 9.691 1.00 0.00 H new ATOM 0 HD11 LEU A 601 73.312 -9.572 10.197 1.00 0.00 H new ATOM 0 HD12 LEU A 601 71.979 -8.575 10.827 1.00 0.00 H new ATOM 0 HD13 LEU A 601 71.757 -9.518 9.334 1.00 0.00 H new ATOM 0 HD21 LEU A 601 74.482 -8.893 8.077 1.00 0.00 H new ATOM 0 HD22 LEU A 601 72.915 -8.831 7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 601 73.985 -7.409 7.230 1.00 0.00 H new ATOM 969 N LYS A 602 72.627 -3.962 9.893 1.00 0.00 N ATOM 970 CA LYS A 602 73.713 -3.032 10.312 1.00 0.00 C ATOM 971 C LYS A 602 73.244 -2.188 11.504 1.00 0.00 C ATOM 972 O LYS A 602 74.008 -1.884 12.398 1.00 0.00 O ATOM 973 CB LYS A 602 74.034 -2.098 9.141 1.00 0.00 C ATOM 974 CG LYS A 602 75.546 -1.918 9.014 1.00 0.00 C ATOM 975 CD LYS A 602 76.171 -3.170 8.385 1.00 0.00 C ATOM 976 CE LYS A 602 75.883 -3.194 6.881 1.00 0.00 C ATOM 977 NZ LYS A 602 76.906 -4.031 6.193 1.00 0.00 N ATOM 0 H LYS A 602 72.002 -3.587 9.179 1.00 0.00 H new ATOM 0 HA LYS A 602 74.595 -3.605 10.599 1.00 0.00 H new ATOM 0 HB2 LYS A 602 73.630 -2.509 8.216 1.00 0.00 H new ATOM 0 HB3 LYS A 602 73.556 -1.131 9.295 1.00 0.00 H new ATOM 0 HG2 LYS A 602 75.767 -1.044 8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 602 75.983 -1.737 9.996 1.00 0.00 H new ATOM 0 HD2 LYS A 602 77.247 -3.177 8.559 1.00 0.00 H new ATOM 0 HD3 LYS A 602 75.766 -4.066 8.856 1.00 0.00 H new ATOM 0 HE2 LYS A 602 74.886 -3.595 6.697 1.00 0.00 H new ATOM 0 HE3 LYS A 602 75.898 -2.180 6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 602 76.838 -3.887 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 602 77.855 -3.757 6.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 602 76.740 -5.034 6.414 1.00 0.00 H new ATOM 991 N LEU A 603 71.997 -1.792 11.510 1.00 0.00 N ATOM 992 CA LEU A 603 71.477 -0.953 12.628 1.00 0.00 C ATOM 993 C LEU A 603 71.042 -1.850 13.788 1.00 0.00 C ATOM 994 O LEU A 603 71.494 -1.702 14.906 1.00 0.00 O ATOM 995 CB LEU A 603 70.264 -0.137 12.153 1.00 0.00 C ATOM 996 CG LEU A 603 70.444 0.317 10.699 1.00 0.00 C ATOM 997 CD1 LEU A 603 69.302 1.263 10.319 1.00 0.00 C ATOM 998 CD2 LEU A 603 71.781 1.046 10.530 1.00 0.00 C ATOM 0 H LEU A 603 71.315 -2.015 10.785 1.00 0.00 H new ATOM 0 HA LEU A 603 72.268 -0.278 12.956 1.00 0.00 H new ATOM 0 HB2 LEU A 603 69.359 -0.739 12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 603 70.132 0.733 12.796 1.00 0.00 H new ATOM 0 HG LEU A 603 70.434 -0.560 10.051 1.00 0.00 H new ATOM 0 HD11 LEU A 603 69.427 1.588 9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 603 68.349 0.744 10.424 1.00 0.00 H new ATOM 0 HD13 LEU A 603 69.315 2.132 10.977 1.00 0.00 H new ATOM 0 HD21 LEU A 603 71.895 1.362 9.493 1.00 0.00 H new ATOM 0 HD22 LEU A 603 71.803 1.920 11.180 1.00 0.00 H new ATOM 0 HD23 LEU A 603 72.598 0.375 10.796 1.00 0.00 H new ATOM 1010 N PHE A 604 70.156 -2.771 13.525 1.00 0.00 N ATOM 1011 CA PHE A 604 69.664 -3.680 14.598 1.00 0.00 C ATOM 1012 C PHE A 604 70.756 -4.682 14.980 1.00 0.00 C ATOM 1013 O PHE A 604 70.719 -5.272 16.042 1.00 0.00 O ATOM 1014 CB PHE A 604 68.434 -4.436 14.093 1.00 0.00 C ATOM 1015 CG PHE A 604 67.599 -4.887 15.269 1.00 0.00 C ATOM 1016 CD1 PHE A 604 67.635 -6.224 15.684 1.00 0.00 C ATOM 1017 CD2 PHE A 604 66.786 -3.968 15.944 1.00 0.00 C ATOM 1018 CE1 PHE A 604 66.860 -6.641 16.772 1.00 0.00 C ATOM 1019 CE2 PHE A 604 66.011 -4.385 17.032 1.00 0.00 C ATOM 1020 CZ PHE A 604 66.048 -5.721 17.446 1.00 0.00 C ATOM 0 H PHE A 604 69.748 -2.934 12.604 1.00 0.00 H new ATOM 0 HA PHE A 604 69.401 -3.089 15.476 1.00 0.00 H new ATOM 0 HB2 PHE A 604 67.843 -3.794 13.439 1.00 0.00 H new ATOM 0 HB3 PHE A 604 68.742 -5.298 13.501 1.00 0.00 H new ATOM 0 HD1 PHE A 604 68.261 -6.934 15.164 1.00 0.00 H new ATOM 0 HD2 PHE A 604 66.757 -2.937 15.625 1.00 0.00 H new ATOM 0 HE1 PHE A 604 66.888 -7.672 17.092 1.00 0.00 H new ATOM 0 HE2 PHE A 604 65.384 -3.676 17.552 1.00 0.00 H new ATOM 0 HZ PHE A 604 65.450 -6.043 18.286 1.00 0.00 H new ATOM 1030 N CYS A 605 71.723 -4.882 14.124 1.00 0.00 N ATOM 1031 CA CYS A 605 72.813 -5.853 14.443 1.00 0.00 C ATOM 1032 C CYS A 605 74.147 -5.338 13.887 1.00 0.00 C ATOM 1033 O CYS A 605 74.293 -4.133 13.778 1.00 0.00 O ATOM 1034 CB CYS A 605 72.474 -7.215 13.823 1.00 0.00 C ATOM 1035 SG CYS A 605 73.319 -8.524 14.745 1.00 0.00 S ATOM 1036 OXT CYS A 605 75.003 -6.156 13.587 1.00 0.00 O ATOM 0 H CYS A 605 71.806 -4.417 13.220 1.00 0.00 H new ATOM 0 HA CYS A 605 72.902 -5.961 15.524 1.00 0.00 H new ATOM 0 HB2 CYS A 605 71.396 -7.378 13.844 1.00 0.00 H new ATOM 0 HB3 CYS A 605 72.780 -7.237 12.777 1.00 0.00 H new ATOM 0 HG CYS A 605 73.031 -9.679 14.222 1.00 0.00 H new