USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 601 CYS SG : rot 155:sc= 1.54 USER MOD Set 1.2: A 604 CYS SG : rot -49:sc= 1.51 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.961 K(o=4,f=-2!) USER MOD Set 2.1: A 573 CYS SG : rot -136:sc= 1.91 USER MOD Set 2.2: A 576 CYS SG : rot -116:sc= 1.98 USER MOD Set 2.3: A 578 SER OG : rot -152:sc= 1.34 USER MOD Set 2.4: A 591 CYS SG : rot 110:sc= 2.61 USER MOD Set 2.5: A 596 CYS SG : rot -122:sc= 1.39 USER MOD Single : A 571 LYS NZ :NH3+ -178:sc= 1.11 (180deg=1.11) USER MOD Single : A 577 GLN : amide:sc= 0.894 K(o=0.89,f=0) USER MOD Single : A 581 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 582 TYR OH : rot 180:sc= 0 USER MOD Single : A 583 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 585 HIS : no HD1:sc= 0.237 K(o=0.24,f=-2.4!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 SER OG : rot 138:sc= 1.05 USER MOD Single : A 606 CYS SG : rot 56:sc= 0.074 USER MOD Single : A 608 TYR OH : rot 0:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.646 -6.185 -8.028 1.00 0.00 N ATOM 53 CA LEU A 570 -0.728 -4.773 -7.670 1.00 0.00 C ATOM 54 C LEU A 570 -2.023 -4.536 -6.877 1.00 0.00 C ATOM 55 O LEU A 570 -3.036 -5.201 -7.111 1.00 0.00 O ATOM 56 CB LEU A 570 -0.703 -3.881 -8.926 1.00 0.00 C ATOM 57 CG LEU A 570 0.610 -3.923 -9.730 1.00 0.00 C ATOM 58 CD1 LEU A 570 0.436 -3.140 -11.017 1.00 0.00 C ATOM 59 CD2 LEU A 570 1.783 -3.291 -8.986 1.00 0.00 C ATOM 0 HA LEU A 570 0.136 -4.510 -7.059 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.522 -4.179 -9.581 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.894 -2.851 -8.625 1.00 0.00 H new ATOM 0 HG LEU A 570 0.828 -4.976 -9.907 1.00 0.00 H new ATOM 0 HD11 LEU A 570 1.364 -3.168 -11.588 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -0.367 -3.583 -11.607 1.00 0.00 H new ATOM 0 HD13 LEU A 570 0.185 -2.105 -10.782 1.00 0.00 H new ATOM 0 HD21 LEU A 570 2.680 -3.351 -9.603 1.00 0.00 H new ATOM 0 HD22 LEU A 570 1.558 -2.246 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 570 1.950 -3.824 -8.050 1.00 0.00 H new ATOM 71 N LYS A 571 -1.989 -3.556 -5.973 1.00 0.00 N ATOM 72 CA LYS A 571 -3.162 -3.023 -5.250 1.00 0.00 C ATOM 73 C LYS A 571 -3.400 -1.541 -5.589 1.00 0.00 C ATOM 74 O LYS A 571 -2.429 -0.824 -5.845 1.00 0.00 O ATOM 75 CB LYS A 571 -3.031 -3.215 -3.726 1.00 0.00 C ATOM 76 CG LYS A 571 -2.694 -4.653 -3.303 1.00 0.00 C ATOM 77 CD LYS A 571 -3.065 -4.894 -1.832 1.00 0.00 C ATOM 78 CE LYS A 571 -2.555 -6.264 -1.374 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.247 -6.734 -0.145 1.00 0.00 N ATOM 0 H LYS A 571 -1.120 -3.091 -5.710 1.00 0.00 H new ATOM 0 HA LYS A 571 -4.028 -3.594 -5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.256 -2.546 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.966 -2.917 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.231 -5.358 -3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.630 -4.839 -3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.635 -4.111 -1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.147 -4.841 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.702 -6.991 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.483 -6.208 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -2.848 -7.648 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.115 -6.037 0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.263 -6.846 -0.340 1.00 0.00 H new ATOM 93 N PRO A 572 -4.655 -1.055 -5.575 1.00 0.00 N ATOM 94 CA PRO A 572 -4.960 0.353 -5.802 1.00 0.00 C ATOM 95 C PRO A 572 -4.537 1.237 -4.618 1.00 0.00 C ATOM 96 O PRO A 572 -4.661 0.837 -3.457 1.00 0.00 O ATOM 97 CB PRO A 572 -6.472 0.413 -6.031 1.00 0.00 C ATOM 98 CG PRO A 572 -6.999 -0.775 -5.226 1.00 0.00 C ATOM 99 CD PRO A 572 -5.879 -1.809 -5.340 1.00 0.00 C ATOM 0 HA PRO A 572 -4.405 0.740 -6.657 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -6.894 1.355 -5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.722 0.325 -7.088 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.190 -0.503 -4.188 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.937 -1.152 -5.634 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.802 -2.402 -4.429 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.072 -2.504 -6.158 1.00 0.00 H new ATOM 107 N CYS A 573 -4.104 2.467 -4.909 1.00 0.00 N ATOM 108 CA CYS A 573 -3.867 3.503 -3.901 1.00 0.00 C ATOM 109 C CYS A 573 -5.165 3.842 -3.128 1.00 0.00 C ATOM 110 O CYS A 573 -6.206 4.100 -3.746 1.00 0.00 O ATOM 111 CB CYS A 573 -3.253 4.712 -4.612 1.00 0.00 C ATOM 112 SG CYS A 573 -3.282 6.290 -3.667 1.00 0.00 S ATOM 0 H CYS A 573 -3.906 2.774 -5.861 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.169 3.152 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.218 4.477 -4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -3.781 4.864 -5.554 1.00 0.00 H new ATOM 0 HG CYS A 573 -3.638 7.261 -4.455 1.00 0.00 H new ATOM 117 N PRO A 574 -5.130 3.876 -1.783 1.00 0.00 N ATOM 118 CA PRO A 574 -6.284 4.152 -0.921 1.00 0.00 C ATOM 119 C PRO A 574 -6.851 5.575 -1.073 1.00 0.00 C ATOM 120 O PRO A 574 -7.950 5.843 -0.578 1.00 0.00 O ATOM 121 CB PRO A 574 -5.782 3.890 0.509 1.00 0.00 C ATOM 122 CG PRO A 574 -4.289 4.128 0.397 1.00 0.00 C ATOM 123 CD PRO A 574 -3.948 3.625 -0.985 1.00 0.00 C ATOM 0 HA PRO A 574 -7.124 3.514 -1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.245 4.565 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.005 2.874 0.835 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.042 5.184 0.511 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.739 3.587 1.167 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.081 4.146 -1.391 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.703 2.563 -0.968 1.00 0.00 H new ATOM 131 N ARG A 575 -6.136 6.487 -1.753 1.00 0.00 N ATOM 132 CA ARG A 575 -6.540 7.889 -1.961 1.00 0.00 C ATOM 133 C ARG A 575 -7.083 8.173 -3.361 1.00 0.00 C ATOM 134 O ARG A 575 -8.092 8.870 -3.482 1.00 0.00 O ATOM 135 CB ARG A 575 -5.345 8.805 -1.667 1.00 0.00 C ATOM 136 CG ARG A 575 -4.956 8.775 -0.184 1.00 0.00 C ATOM 137 CD ARG A 575 -3.885 9.823 0.122 1.00 0.00 C ATOM 138 NE ARG A 575 -3.607 9.879 1.569 1.00 0.00 N ATOM 139 CZ ARG A 575 -4.190 10.650 2.470 1.00 0.00 C ATOM 140 NH1 ARG A 575 -5.114 11.516 2.158 1.00 0.00 N ATOM 141 NH2 ARG A 575 -3.856 10.563 3.725 1.00 0.00 N ATOM 0 H ARG A 575 -5.239 6.265 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.362 8.087 -1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.493 8.496 -2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.590 9.827 -1.958 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.837 8.960 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.586 7.784 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.970 9.584 -0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.216 10.801 -0.228 1.00 0.00 H new ATOM 0 HE ARG A 575 -2.881 9.251 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -5.412 11.617 1.188 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -5.539 12.092 2.884 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -3.141 9.897 4.017 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -4.309 11.161 4.416 1.00 0.00 H new ATOM 155 N CYS A 576 -6.422 7.648 -4.397 1.00 0.00 N ATOM 156 CA CYS A 576 -6.687 7.984 -5.804 1.00 0.00 C ATOM 157 C CYS A 576 -6.804 6.767 -6.751 1.00 0.00 C ATOM 158 O CYS A 576 -7.054 6.929 -7.950 1.00 0.00 O ATOM 159 CB CYS A 576 -5.638 9.010 -6.252 1.00 0.00 C ATOM 160 SG CYS A 576 -4.062 8.190 -6.565 1.00 0.00 S ATOM 0 H CYS A 576 -5.673 6.965 -4.282 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.683 8.422 -5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -5.978 9.518 -7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.513 9.773 -5.484 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.172 8.626 -5.724 1.00 0.00 H new ATOM 165 N GLN A 577 -6.664 5.546 -6.215 1.00 0.00 N ATOM 166 CA GLN A 577 -6.847 4.273 -6.927 1.00 0.00 C ATOM 167 C GLN A 577 -5.875 4.052 -8.109 1.00 0.00 C ATOM 168 O GLN A 577 -6.158 3.262 -9.013 1.00 0.00 O ATOM 169 CB GLN A 577 -8.334 4.051 -7.296 1.00 0.00 C ATOM 170 CG GLN A 577 -9.349 4.179 -6.141 1.00 0.00 C ATOM 171 CD GLN A 577 -9.459 2.924 -5.277 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.289 2.054 -5.505 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.649 2.767 -4.252 1.00 0.00 N ATOM 0 H GLN A 577 -6.410 5.413 -5.236 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.566 3.488 -6.225 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.605 4.767 -8.071 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.434 3.057 -7.732 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.063 5.020 -5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.330 4.411 -6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -7.949 3.478 -4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.721 1.934 -3.668 1.00 0.00 H new ATOM 182 N SER A 578 -4.709 4.716 -8.103 1.00 0.00 N ATOM 183 CA SER A 578 -3.607 4.441 -9.043 1.00 0.00 C ATOM 184 C SER A 578 -3.095 2.988 -8.911 1.00 0.00 C ATOM 185 O SER A 578 -3.251 2.389 -7.840 1.00 0.00 O ATOM 186 CB SER A 578 -2.453 5.437 -8.828 1.00 0.00 C ATOM 187 OG SER A 578 -1.618 5.035 -7.756 1.00 0.00 O ATOM 0 H SER A 578 -4.501 5.464 -7.442 1.00 0.00 H new ATOM 0 HA SER A 578 -3.997 4.565 -10.053 1.00 0.00 H new ATOM 0 HB2 SER A 578 -1.863 5.516 -9.741 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.859 6.428 -8.624 1.00 0.00 H new ATOM 0 HG SER A 578 -1.207 5.825 -7.347 1.00 0.00 H new ATOM 193 N PRO A 579 -2.460 2.405 -9.951 1.00 0.00 N ATOM 194 CA PRO A 579 -1.783 1.105 -9.873 1.00 0.00 C ATOM 195 C PRO A 579 -0.461 1.226 -9.092 1.00 0.00 C ATOM 196 O PRO A 579 0.634 1.146 -9.656 1.00 0.00 O ATOM 197 CB PRO A 579 -1.607 0.657 -11.329 1.00 0.00 C ATOM 198 CG PRO A 579 -1.461 1.981 -12.082 1.00 0.00 C ATOM 199 CD PRO A 579 -2.371 2.934 -11.307 1.00 0.00 C ATOM 0 HA PRO A 579 -2.353 0.357 -9.322 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.729 0.023 -11.453 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.465 0.085 -11.682 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.428 2.328 -12.087 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -1.771 1.887 -13.123 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -1.963 3.945 -11.304 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.357 2.990 -11.768 1.00 0.00 H new ATOM 207 N ALA A 580 -0.573 1.472 -7.786 1.00 0.00 N ATOM 208 CA ALA A 580 0.531 1.713 -6.863 1.00 0.00 C ATOM 209 C ALA A 580 1.565 0.573 -6.870 1.00 0.00 C ATOM 210 O ALA A 580 1.200 -0.608 -6.896 1.00 0.00 O ATOM 211 CB ALA A 580 -0.071 1.905 -5.466 1.00 0.00 C ATOM 0 H ALA A 580 -1.481 1.510 -7.323 1.00 0.00 H new ATOM 0 HA ALA A 580 1.076 2.604 -7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.728 2.088 -4.748 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.751 2.757 -5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.618 1.007 -5.179 1.00 0.00 H new ATOM 217 N LYS A 581 2.857 0.922 -6.798 1.00 0.00 N ATOM 218 CA LYS A 581 3.985 -0.018 -6.739 1.00 0.00 C ATOM 219 C LYS A 581 3.857 -0.896 -5.496 1.00 0.00 C ATOM 220 O LYS A 581 4.048 -0.430 -4.369 1.00 0.00 O ATOM 221 CB LYS A 581 5.316 0.757 -6.754 1.00 0.00 C ATOM 222 CG LYS A 581 6.516 -0.177 -6.971 1.00 0.00 C ATOM 223 CD LYS A 581 7.823 0.622 -7.064 1.00 0.00 C ATOM 224 CE LYS A 581 9.010 -0.328 -7.267 1.00 0.00 C ATOM 225 NZ LYS A 581 10.289 0.415 -7.415 1.00 0.00 N ATOM 0 H LYS A 581 3.155 1.897 -6.779 1.00 0.00 H new ATOM 0 HA LYS A 581 3.970 -0.668 -7.614 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.291 1.507 -7.545 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.437 1.291 -5.812 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.579 -0.891 -6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.372 -0.754 -7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.768 1.329 -7.892 1.00 0.00 H new ATOM 0 HD3 LYS A 581 7.966 1.206 -6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.081 -1.009 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 581 8.840 -0.939 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 11.069 -0.260 -7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.230 1.046 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.464 0.979 -6.559 1.00 0.00 H new ATOM 239 N TYR A 582 3.504 -2.159 -5.712 1.00 0.00 N ATOM 240 CA TYR A 582 3.226 -3.122 -4.652 1.00 0.00 C ATOM 241 C TYR A 582 4.520 -3.768 -4.139 1.00 0.00 C ATOM 242 O TYR A 582 5.376 -4.178 -4.926 1.00 0.00 O ATOM 243 CB TYR A 582 2.233 -4.162 -5.186 1.00 0.00 C ATOM 244 CG TYR A 582 1.730 -5.194 -4.204 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.477 -4.864 -2.860 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.485 -6.497 -4.667 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.024 -5.853 -1.970 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.023 -7.489 -3.779 1.00 0.00 C ATOM 249 CZ TYR A 582 0.783 -7.165 -2.426 1.00 0.00 C ATOM 250 OH TYR A 582 0.306 -8.097 -1.558 1.00 0.00 O ATOM 0 H TYR A 582 3.401 -2.550 -6.648 1.00 0.00 H new ATOM 0 HA TYR A 582 2.780 -2.615 -3.797 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.372 -3.632 -5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.705 -4.686 -6.017 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.631 -3.853 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.651 -6.739 -5.706 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.860 -5.607 -0.931 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.853 -8.495 -4.133 1.00 0.00 H new ATOM 0 HH TYR A 582 0.192 -8.951 -2.025 1.00 0.00 H new ATOM 260 N GLN A 583 4.657 -3.861 -2.815 1.00 0.00 N ATOM 261 CA GLN A 583 5.844 -4.369 -2.125 1.00 0.00 C ATOM 262 C GLN A 583 5.432 -5.460 -1.110 1.00 0.00 C ATOM 263 O GLN A 583 5.460 -5.226 0.102 1.00 0.00 O ATOM 264 CB GLN A 583 6.602 -3.195 -1.465 1.00 0.00 C ATOM 265 CG GLN A 583 6.723 -1.908 -2.314 1.00 0.00 C ATOM 266 CD GLN A 583 7.666 -0.864 -1.720 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.225 -0.997 -0.638 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.881 0.233 -2.412 1.00 0.00 N ATOM 0 H GLN A 583 3.919 -3.575 -2.172 1.00 0.00 H new ATOM 0 HA GLN A 583 6.526 -4.835 -2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.102 -2.945 -0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.606 -3.534 -1.209 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.072 -2.174 -3.312 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.733 -1.466 -2.430 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.426 0.364 -3.315 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.503 0.953 -2.046 1.00 0.00 H new ATOM 277 N PRO A 584 5.003 -6.656 -1.569 1.00 0.00 N ATOM 278 CA PRO A 584 4.499 -7.725 -0.695 1.00 0.00 C ATOM 279 C PRO A 584 5.545 -8.241 0.307 1.00 0.00 C ATOM 280 O PRO A 584 5.195 -8.658 1.411 1.00 0.00 O ATOM 281 CB PRO A 584 4.035 -8.839 -1.643 1.00 0.00 C ATOM 282 CG PRO A 584 4.817 -8.591 -2.932 1.00 0.00 C ATOM 283 CD PRO A 584 4.964 -7.075 -2.962 1.00 0.00 C ATOM 0 HA PRO A 584 3.691 -7.350 -0.067 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.249 -9.826 -1.232 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.960 -8.792 -1.815 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.786 -9.090 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.281 -8.961 -3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.874 -6.780 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.129 -6.611 -3.487 1.00 0.00 H new ATOM 291 N HIS A 585 6.834 -8.146 -0.033 1.00 0.00 N ATOM 292 CA HIS A 585 7.978 -8.458 0.835 1.00 0.00 C ATOM 293 C HIS A 585 8.186 -7.453 1.986 1.00 0.00 C ATOM 294 O HIS A 585 8.868 -7.773 2.962 1.00 0.00 O ATOM 295 CB HIS A 585 9.239 -8.561 -0.040 1.00 0.00 C ATOM 296 CG HIS A 585 9.629 -7.293 -0.772 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.770 -6.467 -1.510 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.900 -6.810 -0.884 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.548 -5.511 -2.048 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.829 -5.691 -1.686 1.00 0.00 N ATOM 0 H HIS A 585 7.123 -7.836 -0.961 1.00 0.00 H new ATOM 0 HA HIS A 585 7.768 -9.408 1.327 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.074 -8.867 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.087 -9.352 -0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.789 -7.224 -0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.193 -4.712 -2.682 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.615 -5.101 -1.958 1.00 0.00 H new ATOM 308 N LYS A 586 7.578 -6.261 1.893 1.00 0.00 N ATOM 309 CA LYS A 586 7.602 -5.182 2.904 1.00 0.00 C ATOM 310 C LYS A 586 6.206 -4.809 3.436 1.00 0.00 C ATOM 311 O LYS A 586 6.088 -3.869 4.224 1.00 0.00 O ATOM 312 CB LYS A 586 8.324 -3.954 2.313 1.00 0.00 C ATOM 313 CG LYS A 586 9.801 -4.237 1.999 1.00 0.00 C ATOM 314 CD LYS A 586 10.503 -2.982 1.467 1.00 0.00 C ATOM 315 CE LYS A 586 11.984 -3.285 1.206 1.00 0.00 C ATOM 316 NZ LYS A 586 12.707 -2.092 0.692 1.00 0.00 N ATOM 0 H LYS A 586 7.028 -6.006 1.072 1.00 0.00 H new ATOM 0 HA LYS A 586 8.148 -5.553 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.815 -3.641 1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.258 -3.124 3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.307 -4.586 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.872 -5.037 1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.023 -2.648 0.547 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.410 -2.169 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.454 -3.626 2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.068 -4.099 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.705 -2.335 0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.274 -1.782 -0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.649 -1.323 1.390 1.00 0.00 H new ATOM 330 N LYS A 587 5.151 -5.507 2.981 1.00 0.00 N ATOM 331 CA LYS A 587 3.722 -5.187 3.192 1.00 0.00 C ATOM 332 C LYS A 587 3.392 -3.699 2.964 1.00 0.00 C ATOM 333 O LYS A 587 2.624 -3.082 3.704 1.00 0.00 O ATOM 334 CB LYS A 587 3.240 -5.771 4.537 1.00 0.00 C ATOM 335 CG LYS A 587 2.923 -7.265 4.384 1.00 0.00 C ATOM 336 CD LYS A 587 2.648 -7.932 5.736 1.00 0.00 C ATOM 337 CE LYS A 587 1.972 -9.290 5.505 1.00 0.00 C ATOM 338 NZ LYS A 587 1.965 -10.123 6.738 1.00 0.00 N ATOM 0 H LYS A 587 5.275 -6.354 2.427 1.00 0.00 H new ATOM 0 HA LYS A 587 3.136 -5.682 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 587 4.007 -5.631 5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.353 -5.237 4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.055 -7.388 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.759 -7.765 3.896 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.580 -8.066 6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 587 2.008 -7.294 6.346 1.00 0.00 H new ATOM 0 HE2 LYS A 587 0.948 -9.133 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 587 2.492 -9.824 4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 1.500 -11.032 6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 2.943 -10.295 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 1.447 -9.625 7.490 1.00 0.00 H new ATOM 352 N ARG A 588 3.989 -3.126 1.914 1.00 0.00 N ATOM 353 CA ARG A 588 3.968 -1.691 1.592 1.00 0.00 C ATOM 354 C ARG A 588 3.442 -1.449 0.178 1.00 0.00 C ATOM 355 O ARG A 588 3.593 -2.299 -0.700 1.00 0.00 O ATOM 356 CB ARG A 588 5.387 -1.141 1.819 1.00 0.00 C ATOM 357 CG ARG A 588 5.500 0.384 1.877 1.00 0.00 C ATOM 358 CD ARG A 588 6.913 0.742 2.350 1.00 0.00 C ATOM 359 NE ARG A 588 7.076 2.190 2.541 1.00 0.00 N ATOM 360 CZ ARG A 588 8.191 2.820 2.850 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.350 2.222 2.866 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.165 4.080 3.163 1.00 0.00 N ATOM 0 H ARG A 588 4.523 -3.670 1.236 1.00 0.00 H new ATOM 0 HA ARG A 588 3.278 -1.155 2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.773 -1.552 2.752 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.032 -1.506 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.307 0.817 0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.755 0.795 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.124 0.226 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.641 0.388 1.620 1.00 0.00 H new ATOM 0 HE ARG A 588 6.242 2.765 2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.416 1.231 2.634 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.191 2.745 3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.279 4.586 3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.030 4.564 3.402 1.00 0.00 H new ATOM 376 N GLY A 589 2.826 -0.298 -0.050 1.00 0.00 N ATOM 377 CA GLY A 589 2.395 0.147 -1.374 1.00 0.00 C ATOM 378 C GLY A 589 2.665 1.642 -1.552 1.00 0.00 C ATOM 379 O GLY A 589 2.373 2.432 -0.650 1.00 0.00 O ATOM 0 H GLY A 589 2.606 0.367 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.922 -0.418 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.332 -0.054 -1.503 1.00 0.00 H new ATOM 383 N LEU A 590 3.253 2.022 -2.694 1.00 0.00 N ATOM 384 CA LEU A 590 3.597 3.412 -3.025 1.00 0.00 C ATOM 385 C LEU A 590 2.862 3.894 -4.277 1.00 0.00 C ATOM 386 O LEU A 590 2.983 3.280 -5.338 1.00 0.00 O ATOM 387 CB LEU A 590 5.117 3.581 -3.207 1.00 0.00 C ATOM 388 CG LEU A 590 5.962 3.388 -1.937 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.416 3.762 -2.231 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.456 4.249 -0.782 1.00 0.00 C ATOM 0 H LEU A 590 3.508 1.360 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 590 3.275 4.027 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.456 2.869 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.309 4.579 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 590 5.884 2.341 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 590 8.016 3.626 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.803 3.123 -3.025 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.467 4.804 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.080 4.083 0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.501 5.301 -1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.426 3.979 -0.551 1.00 0.00 H new ATOM 402 N CYS A 591 2.125 4.999 -4.165 1.00 0.00 N ATOM 403 CA CYS A 591 1.284 5.514 -5.242 1.00 0.00 C ATOM 404 C CYS A 591 2.072 5.821 -6.533 1.00 0.00 C ATOM 405 O CYS A 591 3.172 6.388 -6.502 1.00 0.00 O ATOM 406 CB CYS A 591 0.543 6.750 -4.741 1.00 0.00 C ATOM 407 SG CYS A 591 -0.715 7.173 -5.960 1.00 0.00 S ATOM 0 H CYS A 591 2.096 5.565 -3.317 1.00 0.00 H new ATOM 0 HA CYS A 591 0.571 4.735 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 591 0.084 6.553 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.235 7.580 -4.603 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.894 6.926 -5.471 1.00 0.00 H new ATOM 412 N SER A 592 1.469 5.475 -7.671 1.00 0.00 N ATOM 413 CA SER A 592 1.997 5.728 -9.018 1.00 0.00 C ATOM 414 C SER A 592 1.543 7.072 -9.615 1.00 0.00 C ATOM 415 O SER A 592 1.979 7.431 -10.713 1.00 0.00 O ATOM 416 CB SER A 592 1.645 4.549 -9.933 1.00 0.00 C ATOM 417 OG SER A 592 2.327 3.389 -9.483 1.00 0.00 O ATOM 0 H SER A 592 0.569 4.995 -7.684 1.00 0.00 H new ATOM 0 HA SER A 592 3.081 5.811 -8.935 1.00 0.00 H new ATOM 0 HB2 SER A 592 0.569 4.378 -9.927 1.00 0.00 H new ATOM 0 HB3 SER A 592 1.926 4.775 -10.962 1.00 0.00 H new ATOM 0 HG SER A 592 1.725 2.617 -9.530 1.00 0.00 H new ATOM 423 N ARG A 593 0.700 7.845 -8.908 1.00 0.00 N ATOM 424 CA ARG A 593 0.274 9.203 -9.274 1.00 0.00 C ATOM 425 C ARG A 593 1.151 10.241 -8.565 1.00 0.00 C ATOM 426 O ARG A 593 1.141 10.341 -7.339 1.00 0.00 O ATOM 427 CB ARG A 593 -1.228 9.335 -8.965 1.00 0.00 C ATOM 428 CG ARG A 593 -1.756 10.759 -9.167 1.00 0.00 C ATOM 429 CD ARG A 593 -3.290 10.825 -9.166 1.00 0.00 C ATOM 430 NE ARG A 593 -3.882 10.216 -10.379 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.699 9.178 -10.454 1.00 0.00 C ATOM 432 NH1 ARG A 593 -5.011 8.442 -9.429 1.00 0.00 N ATOM 433 NH2 ARG A 593 -5.236 8.851 -11.594 1.00 0.00 N ATOM 0 H ARG A 593 0.282 7.527 -8.033 1.00 0.00 H new ATOM 0 HA ARG A 593 0.407 9.391 -10.339 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.787 8.652 -9.605 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.410 9.028 -7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.368 11.402 -8.377 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.380 11.152 -10.112 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.672 10.314 -8.283 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.606 11.866 -9.094 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.629 10.650 -11.266 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.620 8.654 -8.511 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.647 7.652 -9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -5.027 9.395 -12.431 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.866 8.050 -11.650 1.00 0.00 H new ATOM 447 N LEU A 594 1.883 11.049 -9.336 1.00 0.00 N ATOM 448 CA LEU A 594 2.896 11.985 -8.815 1.00 0.00 C ATOM 449 C LEU A 594 2.303 13.155 -8.002 1.00 0.00 C ATOM 450 O LEU A 594 2.971 13.686 -7.113 1.00 0.00 O ATOM 451 CB LEU A 594 3.756 12.511 -9.981 1.00 0.00 C ATOM 452 CG LEU A 594 4.532 11.439 -10.774 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.328 12.106 -11.895 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.508 10.647 -9.901 1.00 0.00 C ATOM 0 H LEU A 594 1.792 11.076 -10.352 1.00 0.00 H new ATOM 0 HA LEU A 594 3.514 11.426 -8.113 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.108 13.050 -10.672 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.471 13.233 -9.585 1.00 0.00 H new ATOM 0 HG LEU A 594 3.791 10.745 -11.171 1.00 0.00 H new ATOM 0 HD11 LEU A 594 5.875 11.347 -12.454 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.645 12.628 -12.565 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.032 12.819 -11.467 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.025 9.908 -10.512 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.237 11.328 -9.460 1.00 0.00 H new ATOM 0 HD23 LEU A 594 4.958 10.141 -9.108 1.00 0.00 H new ATOM 466 N ALA A 595 1.046 13.528 -8.263 1.00 0.00 N ATOM 467 CA ALA A 595 0.305 14.539 -7.495 1.00 0.00 C ATOM 468 C ALA A 595 -0.196 14.036 -6.117 1.00 0.00 C ATOM 469 O ALA A 595 -0.623 14.842 -5.284 1.00 0.00 O ATOM 470 CB ALA A 595 -0.853 15.032 -8.371 1.00 0.00 C ATOM 0 H ALA A 595 0.503 13.129 -9.029 1.00 0.00 H new ATOM 0 HA ALA A 595 0.984 15.356 -7.253 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.424 15.785 -7.829 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.456 15.468 -9.288 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.503 14.193 -8.620 1.00 0.00 H new ATOM 476 N CYS A 596 -0.149 12.720 -5.884 1.00 0.00 N ATOM 477 CA CYS A 596 -0.639 12.020 -4.694 1.00 0.00 C ATOM 478 C CYS A 596 0.533 11.492 -3.844 1.00 0.00 C ATOM 479 O CYS A 596 0.753 11.964 -2.723 1.00 0.00 O ATOM 480 CB CYS A 596 -1.572 10.931 -5.230 1.00 0.00 C ATOM 481 SG CYS A 596 -2.177 9.734 -3.978 1.00 0.00 S ATOM 0 H CYS A 596 0.257 12.077 -6.563 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.185 12.667 -4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.433 11.410 -5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.050 10.381 -6.013 1.00 0.00 H new ATOM 0 HG CYS A 596 -1.835 8.530 -4.328 1.00 0.00 H new ATOM 486 N GLY A 597 1.335 10.583 -4.415 1.00 0.00 N ATOM 487 CA GLY A 597 2.611 10.111 -3.854 1.00 0.00 C ATOM 488 C GLY A 597 2.500 9.568 -2.420 1.00 0.00 C ATOM 489 O GLY A 597 3.208 10.032 -1.523 1.00 0.00 O ATOM 0 H GLY A 597 1.108 10.142 -5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.012 9.328 -4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.328 10.932 -3.866 1.00 0.00 H new ATOM 493 N PHE A 598 1.580 8.627 -2.193 1.00 0.00 N ATOM 494 CA PHE A 598 1.175 8.139 -0.874 1.00 0.00 C ATOM 495 C PHE A 598 1.880 6.829 -0.505 1.00 0.00 C ATOM 496 O PHE A 598 2.329 6.087 -1.379 1.00 0.00 O ATOM 497 CB PHE A 598 -0.359 8.019 -0.822 1.00 0.00 C ATOM 498 CG PHE A 598 -0.919 7.734 0.565 1.00 0.00 C ATOM 499 CD1 PHE A 598 -0.628 8.586 1.653 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.735 6.610 0.773 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.164 8.322 2.930 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.278 6.359 2.045 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.015 7.217 3.118 1.00 0.00 C ATOM 0 H PHE A 598 1.078 8.167 -2.953 1.00 0.00 H new ATOM 0 HA PHE A 598 1.488 8.861 -0.119 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.797 8.945 -1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.673 7.224 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 598 0.009 9.445 1.506 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.946 5.938 -0.045 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -0.922 8.966 3.762 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.906 5.493 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.462 7.033 4.084 1.00 0.00 H new ATOM 513 N ASP A 599 1.969 6.553 0.796 1.00 0.00 N ATOM 514 CA ASP A 599 2.695 5.427 1.383 1.00 0.00 C ATOM 515 C ASP A 599 1.789 4.682 2.371 1.00 0.00 C ATOM 516 O ASP A 599 1.494 5.191 3.458 1.00 0.00 O ATOM 517 CB ASP A 599 3.966 5.984 2.043 1.00 0.00 C ATOM 518 CG ASP A 599 4.839 4.921 2.720 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.719 3.715 2.415 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.718 5.306 3.526 1.00 0.00 O ATOM 0 H ASP A 599 1.516 7.135 1.501 1.00 0.00 H new ATOM 0 HA ASP A 599 2.988 4.699 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.559 6.498 1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.680 6.730 2.785 1.00 0.00 H new ATOM 525 N PHE A 600 1.316 3.497 1.977 1.00 0.00 N ATOM 526 CA PHE A 600 0.262 2.766 2.685 1.00 0.00 C ATOM 527 C PHE A 600 0.603 1.315 3.049 1.00 0.00 C ATOM 528 O PHE A 600 1.419 0.648 2.406 1.00 0.00 O ATOM 529 CB PHE A 600 -1.045 2.864 1.888 1.00 0.00 C ATOM 530 CG PHE A 600 -1.073 2.176 0.538 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.707 2.878 -0.627 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.543 0.854 0.436 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.815 2.257 -1.885 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.657 0.235 -0.820 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.295 0.938 -1.983 1.00 0.00 C ATOM 0 H PHE A 600 1.658 3.012 1.147 1.00 0.00 H new ATOM 0 HA PHE A 600 0.149 3.251 3.655 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.847 2.449 2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.273 3.919 1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.344 3.892 -0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.818 0.312 1.329 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.529 2.794 -2.777 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.022 -0.779 -0.892 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.385 0.466 -2.950 1.00 0.00 H new ATOM 545 N CYS A 601 -0.076 0.836 4.094 1.00 0.00 N ATOM 546 CA CYS A 601 -0.109 -0.552 4.535 1.00 0.00 C ATOM 547 C CYS A 601 -1.051 -1.374 3.641 1.00 0.00 C ATOM 548 O CYS A 601 -2.223 -1.029 3.462 1.00 0.00 O ATOM 549 CB CYS A 601 -0.574 -0.546 5.992 1.00 0.00 C ATOM 550 SG CYS A 601 -0.783 -2.252 6.617 1.00 0.00 S ATOM 0 H CYS A 601 -0.647 1.442 4.684 1.00 0.00 H new ATOM 0 HA CYS A 601 0.874 -1.016 4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.152 -0.015 6.608 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.517 -0.006 6.075 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.643 -2.261 7.909 1.00 0.00 H new ATOM 555 N VAL A 602 -0.554 -2.481 3.091 1.00 0.00 N ATOM 556 CA VAL A 602 -1.306 -3.318 2.134 1.00 0.00 C ATOM 557 C VAL A 602 -2.286 -4.291 2.800 1.00 0.00 C ATOM 558 O VAL A 602 -3.015 -4.990 2.093 1.00 0.00 O ATOM 559 CB VAL A 602 -0.369 -4.047 1.155 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.505 -3.035 0.408 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.487 -5.110 1.852 1.00 0.00 C ATOM 0 H VAL A 602 0.383 -2.831 3.292 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.920 -2.623 1.562 1.00 0.00 H new ATOM 0 HB VAL A 602 -0.992 -4.575 0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.164 -3.562 -0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.130 -2.348 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.105 -2.473 1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.131 -5.596 1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.101 -4.637 2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.162 -5.854 2.315 1.00 0.00 H new ATOM 571 N LEU A 603 -2.320 -4.344 4.136 1.00 0.00 N ATOM 572 CA LEU A 603 -3.260 -5.171 4.905 1.00 0.00 C ATOM 573 C LEU A 603 -4.519 -4.402 5.351 1.00 0.00 C ATOM 574 O LEU A 603 -5.602 -4.994 5.374 1.00 0.00 O ATOM 575 CB LEU A 603 -2.546 -5.763 6.128 1.00 0.00 C ATOM 576 CG LEU A 603 -1.439 -6.792 5.841 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.932 -7.335 7.178 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.927 -7.977 5.002 1.00 0.00 C ATOM 0 H LEU A 603 -1.685 -3.805 4.724 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.599 -5.967 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.111 -4.943 6.700 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.294 -6.234 6.765 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.658 -6.284 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.145 -8.068 6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.535 -6.515 7.777 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.754 -7.810 7.713 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.101 -8.668 4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.729 -8.492 5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.299 -7.615 4.043 1.00 0.00 H new ATOM 590 N CYS A 604 -4.391 -3.109 5.691 1.00 0.00 N ATOM 591 CA CYS A 604 -5.481 -2.272 6.224 1.00 0.00 C ATOM 592 C CYS A 604 -5.769 -0.971 5.439 1.00 0.00 C ATOM 593 O CYS A 604 -6.721 -0.253 5.762 1.00 0.00 O ATOM 594 CB CYS A 604 -5.279 -2.035 7.730 1.00 0.00 C ATOM 595 SG CYS A 604 -3.775 -1.108 8.156 1.00 0.00 S ATOM 0 H CYS A 604 -3.509 -2.605 5.602 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.397 -2.844 6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.144 -1.497 8.119 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.250 -3.000 8.236 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.757 -1.623 7.534 1.00 0.00 H new ATOM 600 N LEU A 605 -4.996 -0.693 4.382 1.00 0.00 N ATOM 601 CA LEU A 605 -5.159 0.453 3.469 1.00 0.00 C ATOM 602 C LEU A 605 -5.143 1.831 4.171 1.00 0.00 C ATOM 603 O LEU A 605 -5.715 2.807 3.681 1.00 0.00 O ATOM 604 CB LEU A 605 -6.362 0.214 2.527 1.00 0.00 C ATOM 605 CG LEU A 605 -6.168 -0.928 1.510 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.453 -1.114 0.702 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.032 -0.642 0.524 1.00 0.00 C ATOM 0 H LEU A 605 -4.205 -1.284 4.126 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.270 0.508 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.242 -0.003 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.568 1.136 1.983 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.919 -1.823 2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.317 -1.921 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.273 -1.363 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.686 -0.191 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -4.935 -1.476 -0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.253 0.270 -0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.098 -0.516 1.072 1.00 0.00 H new ATOM 619 N CYS A 606 -4.445 1.913 5.305 1.00 0.00 N ATOM 620 CA CYS A 606 -4.133 3.151 6.025 1.00 0.00 C ATOM 621 C CYS A 606 -2.682 3.580 5.748 1.00 0.00 C ATOM 622 O CYS A 606 -1.918 2.844 5.116 1.00 0.00 O ATOM 623 CB CYS A 606 -4.399 2.933 7.525 1.00 0.00 C ATOM 624 SG CYS A 606 -6.158 2.568 7.818 1.00 0.00 S ATOM 0 H CYS A 606 -4.066 1.086 5.766 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.772 3.962 5.677 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.785 2.111 7.893 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.109 3.822 8.084 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.516 1.549 7.095 1.00 0.00 H new ATOM 630 N ALA A 607 -2.279 4.757 6.237 1.00 0.00 N ATOM 631 CA ALA A 607 -0.888 5.213 6.157 1.00 0.00 C ATOM 632 C ALA A 607 0.075 4.168 6.759 1.00 0.00 C ATOM 633 O ALA A 607 -0.213 3.564 7.799 1.00 0.00 O ATOM 634 CB ALA A 607 -0.761 6.575 6.851 1.00 0.00 C ATOM 0 H ALA A 607 -2.905 5.418 6.697 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.606 5.330 5.111 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.272 6.918 6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.411 7.297 6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.054 6.479 7.897 1.00 0.00 H new ATOM 640 N TYR A 608 1.203 3.932 6.085 1.00 0.00 N ATOM 641 CA TYR A 608 2.120 2.831 6.387 1.00 0.00 C ATOM 642 C TYR A 608 2.662 2.866 7.826 1.00 0.00 C ATOM 643 O TYR A 608 3.109 3.909 8.314 1.00 0.00 O ATOM 644 CB TYR A 608 3.264 2.850 5.373 1.00 0.00 C ATOM 645 CG TYR A 608 4.259 1.720 5.526 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.879 0.407 5.189 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.577 1.987 5.949 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.834 -0.625 5.197 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.534 0.955 5.960 1.00 0.00 C ATOM 650 CZ TYR A 608 6.172 -0.342 5.542 1.00 0.00 C ATOM 651 OH TYR A 608 7.136 -1.279 5.351 1.00 0.00 O ATOM 0 H TYR A 608 1.509 4.510 5.302 1.00 0.00 H new ATOM 0 HA TYR A 608 1.559 1.900 6.309 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.843 2.812 4.368 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.794 3.798 5.461 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.854 0.192 4.924 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.852 2.983 6.264 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.543 -1.633 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.543 1.156 6.288 1.00 0.00 H new ATOM 0 HH TYR A 608 6.735 -2.088 4.970 1.00 0.00 H new ATOM 661 N HIS A 609 2.637 1.706 8.491 1.00 0.00 N ATOM 662 CA HIS A 609 3.018 1.537 9.899 1.00 0.00 C ATOM 663 C HIS A 609 4.070 0.428 10.135 1.00 0.00 C ATOM 664 O HIS A 609 4.199 -0.099 11.243 1.00 0.00 O ATOM 665 CB HIS A 609 1.744 1.413 10.754 1.00 0.00 C ATOM 666 CG HIS A 609 0.884 0.215 10.438 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.134 -1.076 10.828 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.308 0.208 9.761 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.122 -1.847 10.418 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.791 -1.117 9.732 1.00 0.00 N ATOM 0 H HIS A 609 2.343 0.833 8.053 1.00 0.00 H new ATOM 0 HA HIS A 609 3.550 2.430 10.227 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.031 1.369 11.805 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.147 2.316 10.624 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.794 1.069 9.325 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.043 -2.907 10.608 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.646 -1.454 9.289 1.00 0.00 H new