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 159:sc= 1.54 USER MOD Set 1.2: A 604 CYS SG : rot -52:sc= 1.49 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.956 K(o=4,f=-1.8) USER MOD Set 2.1: A 573 CYS SG : rot 157:sc= 1.71 USER MOD Set 2.2: A 576 CYS SG : rot -53:sc= 3.17 USER MOD Set 2.3: A 578 SER OG : rot 88:sc= 1.45 USER MOD Set 2.4: A 591 CYS SG : rot 179:sc= 1.61 USER MOD Set 2.5: A 596 CYS SG : rot 172:sc= 1.48 USER MOD Single : A 571 LYS NZ :NH3+ -177:sc= 1.06 (180deg=1.05) USER MOD Single : A 577 GLN : amide:sc= 0.931 K(o=0.93,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=-0.47) USER MOD Single : A 585 HIS : no HD1:sc= 0.213 K(o=0.21,f=-2.6!) 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 -30:sc= 0.0579 USER MOD Single : A 606 CYS SG : rot 59:sc= 0.102 USER MOD Single : A 608 TYR OH : rot -2:sc= 0.677 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.518 -5.877 -8.128 1.00 0.00 N ATOM 53 CA LEU A 570 -0.475 -4.439 -7.852 1.00 0.00 C ATOM 54 C LEU A 570 -1.835 -3.987 -7.300 1.00 0.00 C ATOM 55 O LEU A 570 -2.872 -4.234 -7.921 1.00 0.00 O ATOM 56 CB LEU A 570 -0.110 -3.661 -9.133 1.00 0.00 C ATOM 57 CG LEU A 570 1.314 -3.926 -9.659 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.504 -3.288 -11.018 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.398 -3.344 -8.757 1.00 0.00 C ATOM 0 HA LEU A 570 0.292 -4.232 -7.106 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -0.826 -3.917 -9.914 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.219 -2.594 -8.938 1.00 0.00 H new ATOM 0 HG LEU A 570 1.412 -5.011 -9.697 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.515 -3.485 -11.374 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.784 -3.707 -11.721 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.350 -2.212 -10.939 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.379 -3.563 -9.179 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.268 -2.264 -8.682 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.323 -3.789 -7.765 1.00 0.00 H new ATOM 71 N LYS A 571 -1.834 -3.335 -6.131 1.00 0.00 N ATOM 72 CA LYS A 571 -3.051 -2.864 -5.444 1.00 0.00 C ATOM 73 C LYS A 571 -3.391 -1.406 -5.804 1.00 0.00 C ATOM 74 O LYS A 571 -2.479 -0.619 -6.075 1.00 0.00 O ATOM 75 CB LYS A 571 -2.945 -3.046 -3.917 1.00 0.00 C ATOM 76 CG LYS A 571 -2.602 -4.485 -3.496 1.00 0.00 C ATOM 77 CD LYS A 571 -3.021 -4.756 -2.043 1.00 0.00 C ATOM 78 CE LYS A 571 -2.565 -6.156 -1.613 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.284 -6.632 -0.402 1.00 0.00 N ATOM 0 H LYS A 571 -0.976 -3.115 -5.625 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.873 -3.486 -5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.182 -2.370 -3.530 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.890 -2.756 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.104 -5.190 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.531 -4.653 -3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.584 -4.005 -1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.104 -4.673 -1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.730 -6.857 -2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.493 -6.143 -1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -2.909 -7.559 -0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.148 -5.951 0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.299 -6.719 -0.612 1.00 0.00 H new ATOM 93 N PRO A 572 -4.678 -1.016 -5.780 1.00 0.00 N ATOM 94 CA PRO A 572 -5.093 0.368 -5.963 1.00 0.00 C ATOM 95 C PRO A 572 -4.744 1.230 -4.740 1.00 0.00 C ATOM 96 O PRO A 572 -4.984 0.844 -3.594 1.00 0.00 O ATOM 97 CB PRO A 572 -6.601 0.321 -6.209 1.00 0.00 C ATOM 98 CG PRO A 572 -7.047 -0.945 -5.477 1.00 0.00 C ATOM 99 CD PRO A 572 -5.835 -1.874 -5.571 1.00 0.00 C ATOM 0 HA PRO A 572 -4.571 0.830 -6.801 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.099 1.207 -5.816 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.832 0.271 -7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.309 -0.735 -4.440 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.926 -1.388 -5.945 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.724 -2.462 -4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -5.949 -2.580 -6.394 1.00 0.00 H new ATOM 107 N CYS A 573 -4.226 2.426 -5.005 1.00 0.00 N ATOM 108 CA CYS A 573 -3.979 3.481 -4.030 1.00 0.00 C ATOM 109 C CYS A 573 -5.269 3.872 -3.270 1.00 0.00 C ATOM 110 O CYS A 573 -6.306 4.134 -3.894 1.00 0.00 O ATOM 111 CB CYS A 573 -3.376 4.637 -4.827 1.00 0.00 C ATOM 112 SG CYS A 573 -3.354 6.239 -3.950 1.00 0.00 S ATOM 0 H CYS A 573 -3.955 2.697 -5.950 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.295 3.160 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.355 4.376 -5.104 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -3.938 4.753 -5.754 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.427 6.998 -4.456 1.00 0.00 H new ATOM 117 N PRO A 574 -5.240 3.942 -1.930 1.00 0.00 N ATOM 118 CA PRO A 574 -6.404 4.261 -1.102 1.00 0.00 C ATOM 119 C PRO A 574 -6.866 5.727 -1.228 1.00 0.00 C ATOM 120 O PRO A 574 -7.963 6.055 -0.766 1.00 0.00 O ATOM 121 CB PRO A 574 -5.972 3.898 0.325 1.00 0.00 C ATOM 122 CG PRO A 574 -4.469 4.128 0.291 1.00 0.00 C ATOM 123 CD PRO A 574 -4.080 3.681 -1.102 1.00 0.00 C ATOM 0 HA PRO A 574 -7.282 3.700 -1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.461 4.528 1.068 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.218 2.865 0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.218 5.175 0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.956 3.548 1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.210 4.230 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.818 2.623 -1.116 1.00 0.00 H new ATOM 131 N ARG A 575 -6.074 6.604 -1.867 1.00 0.00 N ATOM 132 CA ARG A 575 -6.449 7.995 -2.183 1.00 0.00 C ATOM 133 C ARG A 575 -7.057 8.165 -3.577 1.00 0.00 C ATOM 134 O ARG A 575 -8.099 8.813 -3.702 1.00 0.00 O ATOM 135 CB ARG A 575 -5.219 8.909 -2.093 1.00 0.00 C ATOM 136 CG ARG A 575 -4.822 9.319 -0.670 1.00 0.00 C ATOM 137 CD ARG A 575 -3.753 10.416 -0.762 1.00 0.00 C ATOM 138 NE ARG A 575 -3.463 11.030 0.546 1.00 0.00 N ATOM 139 CZ ARG A 575 -2.510 11.911 0.796 1.00 0.00 C ATOM 140 NH1 ARG A 575 -1.652 12.285 -0.112 1.00 0.00 N ATOM 141 NH2 ARG A 575 -2.393 12.432 1.982 1.00 0.00 N ATOM 0 H ARG A 575 -5.136 6.362 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.207 8.267 -1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.373 8.403 -2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.411 9.810 -2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.692 9.682 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.437 8.459 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.836 9.993 -1.173 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.087 11.187 -1.456 1.00 0.00 H new ATOM 0 HE ARG A 575 -4.052 10.749 1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -1.703 11.895 -1.053 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -0.930 12.968 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -3.038 12.161 2.724 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -1.656 13.111 2.170 1.00 0.00 H new ATOM 155 N CYS A 576 -6.402 7.615 -4.606 1.00 0.00 N ATOM 156 CA CYS A 576 -6.696 7.911 -6.015 1.00 0.00 C ATOM 157 C CYS A 576 -6.888 6.681 -6.932 1.00 0.00 C ATOM 158 O CYS A 576 -7.155 6.827 -8.129 1.00 0.00 O ATOM 159 CB CYS A 576 -5.623 8.888 -6.516 1.00 0.00 C ATOM 160 SG CYS A 576 -4.089 8.014 -6.940 1.00 0.00 S ATOM 0 H CYS A 576 -5.644 6.944 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.683 8.370 -6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -5.994 9.423 -7.390 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.419 9.634 -5.748 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.717 7.278 -5.935 1.00 0.00 H new ATOM 165 N GLN A 577 -6.787 5.472 -6.367 1.00 0.00 N ATOM 166 CA GLN A 577 -7.002 4.174 -7.024 1.00 0.00 C ATOM 167 C GLN A 577 -6.027 3.844 -8.177 1.00 0.00 C ATOM 168 O GLN A 577 -6.246 2.878 -8.912 1.00 0.00 O ATOM 169 CB GLN A 577 -8.491 3.979 -7.395 1.00 0.00 C ATOM 170 CG GLN A 577 -9.493 4.137 -6.235 1.00 0.00 C ATOM 171 CD GLN A 577 -9.587 2.903 -5.337 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.430 2.035 -5.520 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.746 2.761 -4.336 1.00 0.00 N ATOM 0 H GLN A 577 -6.539 5.366 -5.383 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.745 3.422 -6.278 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.749 4.696 -8.175 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.613 2.984 -7.823 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.203 4.996 -5.630 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.479 4.354 -6.645 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.034 3.471 -4.163 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.805 1.941 -3.733 1.00 0.00 H new ATOM 182 N SER A 578 -4.921 4.586 -8.315 1.00 0.00 N ATOM 183 CA SER A 578 -3.815 4.239 -9.226 1.00 0.00 C ATOM 184 C SER A 578 -3.178 2.891 -8.845 1.00 0.00 C ATOM 185 O SER A 578 -3.115 2.588 -7.650 1.00 0.00 O ATOM 186 CB SER A 578 -2.707 5.300 -9.180 1.00 0.00 C ATOM 187 OG SER A 578 -3.199 6.566 -9.565 1.00 0.00 O ATOM 0 H SER A 578 -4.764 5.450 -7.796 1.00 0.00 H new ATOM 0 HA SER A 578 -4.246 4.182 -10.226 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.296 5.357 -8.172 1.00 0.00 H new ATOM 0 HB3 SER A 578 -1.891 5.007 -9.841 1.00 0.00 H new ATOM 0 HG SER A 578 -3.552 7.033 -8.779 1.00 0.00 H new ATOM 193 N PRO A 579 -2.652 2.093 -9.795 1.00 0.00 N ATOM 194 CA PRO A 579 -1.861 0.902 -9.480 1.00 0.00 C ATOM 195 C PRO A 579 -0.551 1.314 -8.793 1.00 0.00 C ATOM 196 O PRO A 579 0.391 1.805 -9.420 1.00 0.00 O ATOM 197 CB PRO A 579 -1.627 0.187 -10.815 1.00 0.00 C ATOM 198 CG PRO A 579 -1.671 1.333 -11.825 1.00 0.00 C ATOM 199 CD PRO A 579 -2.707 2.290 -11.236 1.00 0.00 C ATOM 0 HA PRO A 579 -2.368 0.233 -8.785 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.669 -0.332 -10.833 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.397 -0.558 -11.015 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.697 1.812 -11.931 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -1.964 0.984 -12.815 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.479 3.323 -11.499 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.703 2.075 -11.623 1.00 0.00 H new ATOM 207 N ALA A 580 -0.510 1.135 -7.480 1.00 0.00 N ATOM 208 CA ALA A 580 0.631 1.467 -6.638 1.00 0.00 C ATOM 209 C ALA A 580 1.718 0.385 -6.725 1.00 0.00 C ATOM 210 O ALA A 580 1.405 -0.806 -6.819 1.00 0.00 O ATOM 211 CB ALA A 580 0.115 1.653 -5.210 1.00 0.00 C ATOM 0 H ALA A 580 -1.293 0.743 -6.956 1.00 0.00 H new ATOM 0 HA ALA A 580 1.101 2.390 -6.978 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.947 1.903 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.618 2.459 -5.190 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.352 0.729 -4.869 1.00 0.00 H new ATOM 217 N LYS A 581 2.995 0.784 -6.648 1.00 0.00 N ATOM 218 CA LYS A 581 4.145 -0.131 -6.620 1.00 0.00 C ATOM 219 C LYS A 581 4.060 -1.001 -5.369 1.00 0.00 C ATOM 220 O LYS A 581 4.211 -0.511 -4.248 1.00 0.00 O ATOM 221 CB LYS A 581 5.468 0.655 -6.677 1.00 0.00 C ATOM 222 CG LYS A 581 6.633 -0.275 -7.053 1.00 0.00 C ATOM 223 CD LYS A 581 7.963 0.492 -7.104 1.00 0.00 C ATOM 224 CE LYS A 581 9.142 -0.426 -7.461 1.00 0.00 C ATOM 225 NZ LYS A 581 9.133 -0.840 -8.891 1.00 0.00 N ATOM 0 H LYS A 581 3.262 1.767 -6.603 1.00 0.00 H new ATOM 0 HA LYS A 581 4.121 -0.778 -7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.388 1.460 -7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.663 1.119 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.705 -1.084 -6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.437 -0.733 -8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.892 1.293 -7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.148 0.961 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 581 10.078 0.088 -7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 581 9.111 -1.314 -6.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 9.948 -1.458 -9.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 8.254 -1.355 -9.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 9.191 0.003 -9.497 1.00 0.00 H new ATOM 239 N TYR A 582 3.770 -2.281 -5.574 1.00 0.00 N ATOM 240 CA TYR A 582 3.474 -3.230 -4.508 1.00 0.00 C ATOM 241 C TYR A 582 4.757 -3.836 -3.926 1.00 0.00 C ATOM 242 O TYR A 582 5.663 -4.231 -4.663 1.00 0.00 O ATOM 243 CB TYR A 582 2.536 -4.304 -5.070 1.00 0.00 C ATOM 244 CG TYR A 582 1.991 -5.320 -4.096 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.593 -4.946 -2.802 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.841 -6.648 -4.527 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.078 -5.915 -1.923 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.302 -7.617 -3.657 1.00 0.00 C ATOM 249 CZ TYR A 582 0.915 -7.248 -2.350 1.00 0.00 C ATOM 250 OH TYR A 582 0.368 -8.159 -1.499 1.00 0.00 O ATOM 0 H TYR A 582 3.733 -2.696 -6.505 1.00 0.00 H new ATOM 0 HA TYR A 582 2.982 -2.718 -3.681 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.692 -3.802 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 582 3.068 -4.840 -5.856 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.682 -3.918 -2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 582 2.139 -6.927 -5.527 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.806 -5.636 -0.916 1.00 0.00 H new ATOM 0 HE2 TYR A 582 1.185 -8.638 -3.989 1.00 0.00 H new ATOM 0 HH TYR A 582 0.322 -9.033 -1.941 1.00 0.00 H new ATOM 260 N GLN A 583 4.824 -3.912 -2.597 1.00 0.00 N ATOM 261 CA GLN A 583 5.979 -4.386 -1.837 1.00 0.00 C ATOM 262 C GLN A 583 5.524 -5.463 -0.826 1.00 0.00 C ATOM 263 O GLN A 583 5.479 -5.200 0.379 1.00 0.00 O ATOM 264 CB GLN A 583 6.677 -3.185 -1.160 1.00 0.00 C ATOM 265 CG GLN A 583 6.836 -1.918 -2.032 1.00 0.00 C ATOM 266 CD GLN A 583 7.736 -0.845 -1.416 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.240 -0.941 -0.305 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.970 0.238 -2.125 1.00 0.00 N ATOM 0 H GLN A 583 4.046 -3.635 -1.998 1.00 0.00 H new ATOM 0 HA GLN A 583 6.710 -4.853 -2.497 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.114 -2.919 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.666 -3.503 -0.831 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.243 -2.206 -3.001 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.851 -1.490 -2.215 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.560 0.338 -3.053 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.562 0.977 -1.746 1.00 0.00 H new ATOM 277 N PRO A 584 5.131 -6.671 -1.281 1.00 0.00 N ATOM 278 CA PRO A 584 4.566 -7.719 -0.418 1.00 0.00 C ATOM 279 C PRO A 584 5.537 -8.210 0.669 1.00 0.00 C ATOM 280 O PRO A 584 5.107 -8.593 1.759 1.00 0.00 O ATOM 281 CB PRO A 584 4.171 -8.857 -1.370 1.00 0.00 C ATOM 282 CG PRO A 584 5.048 -8.639 -2.602 1.00 0.00 C ATOM 283 CD PRO A 584 5.186 -7.123 -2.662 1.00 0.00 C ATOM 0 HA PRO A 584 3.716 -7.329 0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.352 -9.833 -0.920 1.00 0.00 H new ATOM 0 HB3 PRO A 584 3.112 -8.814 -1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 584 6.017 -9.128 -2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.583 -9.038 -3.504 1.00 0.00 H new ATOM 0 HD2 PRO A 584 6.126 -6.833 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.384 -6.679 -3.252 1.00 0.00 H new ATOM 291 N HIS A 585 6.846 -8.132 0.414 1.00 0.00 N ATOM 292 CA HIS A 585 7.929 -8.421 1.365 1.00 0.00 C ATOM 293 C HIS A 585 8.059 -7.385 2.497 1.00 0.00 C ATOM 294 O HIS A 585 8.647 -7.686 3.538 1.00 0.00 O ATOM 295 CB HIS A 585 9.246 -8.543 0.577 1.00 0.00 C ATOM 296 CG HIS A 585 9.685 -7.293 -0.158 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.869 -6.459 -0.936 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.969 -6.836 -0.234 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.683 -5.526 -1.458 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.947 -5.727 -1.051 1.00 0.00 N ATOM 0 H HIS A 585 7.198 -7.853 -0.502 1.00 0.00 H new ATOM 0 HA HIS A 585 7.688 -9.358 1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.037 -8.834 1.268 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.142 -9.351 -0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.834 -7.261 0.252 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.366 -4.727 -2.112 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.753 -5.156 -1.304 1.00 0.00 H new ATOM 308 N LYS A 586 7.486 -6.186 2.315 1.00 0.00 N ATOM 309 CA LYS A 586 7.436 -5.077 3.292 1.00 0.00 C ATOM 310 C LYS A 586 6.004 -4.700 3.710 1.00 0.00 C ATOM 311 O LYS A 586 5.822 -3.739 4.459 1.00 0.00 O ATOM 312 CB LYS A 586 8.193 -3.865 2.712 1.00 0.00 C ATOM 313 CG LYS A 586 9.687 -4.157 2.497 1.00 0.00 C ATOM 314 CD LYS A 586 10.424 -2.921 1.969 1.00 0.00 C ATOM 315 CE LYS A 586 11.916 -3.238 1.804 1.00 0.00 C ATOM 316 NZ LYS A 586 12.675 -2.062 1.303 1.00 0.00 N ATOM 0 H LYS A 586 7.020 -5.947 1.440 1.00 0.00 H new ATOM 0 HA LYS A 586 7.922 -5.413 4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.741 -3.578 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.085 -3.015 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.136 -4.477 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.801 -4.980 1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.000 -2.614 1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.294 -2.087 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.329 -3.557 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.037 -4.071 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.679 -2.314 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.297 -1.774 0.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.580 -1.275 1.976 1.00 0.00 H new ATOM 330 N LYS A 587 4.991 -5.418 3.198 1.00 0.00 N ATOM 331 CA LYS A 587 3.546 -5.113 3.289 1.00 0.00 C ATOM 332 C LYS A 587 3.214 -3.633 3.028 1.00 0.00 C ATOM 333 O LYS A 587 2.394 -3.020 3.714 1.00 0.00 O ATOM 334 CB LYS A 587 2.959 -5.694 4.591 1.00 0.00 C ATOM 335 CG LYS A 587 2.773 -7.212 4.453 1.00 0.00 C ATOM 336 CD LYS A 587 2.189 -7.825 5.732 1.00 0.00 C ATOM 337 CE LYS A 587 1.608 -9.225 5.478 1.00 0.00 C ATOM 338 NZ LYS A 587 2.650 -10.212 5.082 1.00 0.00 N ATOM 0 H LYS A 587 5.165 -6.278 2.678 1.00 0.00 H new ATOM 0 HA LYS A 587 3.038 -5.619 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.622 -5.475 5.428 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.002 -5.221 4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.112 -7.424 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.733 -7.678 4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 587 2.966 -7.886 6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.409 -7.173 6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.105 -9.575 6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 587 0.853 -9.165 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.207 -11.139 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.114 -9.895 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.358 -10.292 5.840 1.00 0.00 H new ATOM 352 N ARG A 588 3.864 -3.064 2.010 1.00 0.00 N ATOM 353 CA ARG A 588 3.836 -1.634 1.667 1.00 0.00 C ATOM 354 C ARG A 588 3.372 -1.417 0.225 1.00 0.00 C ATOM 355 O ARG A 588 3.588 -2.269 -0.636 1.00 0.00 O ATOM 356 CB ARG A 588 5.235 -1.062 1.956 1.00 0.00 C ATOM 357 CG ARG A 588 5.318 0.464 1.957 1.00 0.00 C ATOM 358 CD ARG A 588 6.720 0.882 2.404 1.00 0.00 C ATOM 359 NE ARG A 588 6.905 2.336 2.290 1.00 0.00 N ATOM 360 CZ ARG A 588 8.021 2.984 2.025 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.119 2.373 1.671 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.052 4.279 2.117 1.00 0.00 N ATOM 0 H ARG A 588 4.449 -3.606 1.374 1.00 0.00 H new ATOM 0 HA ARG A 588 3.107 -1.099 2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.569 -1.430 2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 588 5.931 -1.449 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.108 0.854 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.568 0.882 2.628 1.00 0.00 H new ATOM 0 HD2 ARG A 588 6.882 0.572 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.466 0.369 1.796 1.00 0.00 H new ATOM 0 HE ARG A 588 6.073 2.909 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.134 1.356 1.591 1.00 0.00 H new ATOM 0 HH12 ARG A 588 9.962 2.912 1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.214 4.791 2.394 1.00 0.00 H new ATOM 0 HH22 ARG A 588 8.914 4.784 1.913 1.00 0.00 H new ATOM 376 N GLY A 589 2.734 -0.283 -0.045 1.00 0.00 N ATOM 377 CA GLY A 589 2.339 0.136 -1.390 1.00 0.00 C ATOM 378 C GLY A 589 2.578 1.635 -1.590 1.00 0.00 C ATOM 379 O GLY A 589 2.231 2.433 -0.715 1.00 0.00 O ATOM 0 H GLY A 589 2.470 0.386 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.905 -0.428 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.286 -0.093 -1.551 1.00 0.00 H new ATOM 383 N LEU A 590 3.194 2.012 -2.719 1.00 0.00 N ATOM 384 CA LEU A 590 3.531 3.403 -3.061 1.00 0.00 C ATOM 385 C LEU A 590 2.837 3.871 -4.346 1.00 0.00 C ATOM 386 O LEU A 590 3.022 3.265 -5.403 1.00 0.00 O ATOM 387 CB LEU A 590 5.055 3.583 -3.194 1.00 0.00 C ATOM 388 CG LEU A 590 5.862 3.395 -1.899 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.324 3.771 -2.147 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.319 4.262 -0.766 1.00 0.00 C ATOM 0 H LEU A 590 3.478 1.345 -3.436 1.00 0.00 H new ATOM 0 HA LEU A 590 3.166 4.023 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.423 2.875 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.252 4.582 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 590 5.778 2.349 -1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.895 3.637 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.737 3.131 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.383 4.813 -2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 590 5.915 4.102 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.372 5.312 -1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.282 3.992 -0.566 1.00 0.00 H new ATOM 402 N CYS A 591 2.065 4.957 -4.270 1.00 0.00 N ATOM 403 CA CYS A 591 1.284 5.468 -5.396 1.00 0.00 C ATOM 404 C CYS A 591 2.155 5.863 -6.612 1.00 0.00 C ATOM 405 O CYS A 591 3.271 6.374 -6.472 1.00 0.00 O ATOM 406 CB CYS A 591 0.438 6.643 -4.905 1.00 0.00 C ATOM 407 SG CYS A 591 -0.737 7.095 -6.202 1.00 0.00 S ATOM 0 H CYS A 591 1.964 5.510 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 591 0.639 4.668 -5.758 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.093 6.371 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.076 7.492 -4.661 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.478 8.082 -5.792 1.00 0.00 H new ATOM 412 N SER A 592 1.610 5.644 -7.812 1.00 0.00 N ATOM 413 CA SER A 592 2.230 5.998 -9.098 1.00 0.00 C ATOM 414 C SER A 592 1.881 7.422 -9.573 1.00 0.00 C ATOM 415 O SER A 592 2.526 7.938 -10.492 1.00 0.00 O ATOM 416 CB SER A 592 1.834 4.952 -10.150 1.00 0.00 C ATOM 417 OG SER A 592 2.660 5.027 -11.302 1.00 0.00 O ATOM 0 H SER A 592 0.697 5.202 -7.922 1.00 0.00 H new ATOM 0 HA SER A 592 3.311 5.996 -8.956 1.00 0.00 H new ATOM 0 HB2 SER A 592 1.905 3.955 -9.716 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.793 5.101 -10.438 1.00 0.00 H new ATOM 0 HG SER A 592 2.965 5.950 -11.426 1.00 0.00 H new ATOM 423 N ARG A 593 0.880 8.084 -8.968 1.00 0.00 N ATOM 424 CA ARG A 593 0.439 9.443 -9.315 1.00 0.00 C ATOM 425 C ARG A 593 1.248 10.485 -8.536 1.00 0.00 C ATOM 426 O ARG A 593 1.204 10.528 -7.306 1.00 0.00 O ATOM 427 CB ARG A 593 -1.083 9.519 -9.092 1.00 0.00 C ATOM 428 CG ARG A 593 -1.660 10.929 -9.267 1.00 0.00 C ATOM 429 CD ARG A 593 -3.196 10.924 -9.288 1.00 0.00 C ATOM 430 NE ARG A 593 -3.735 10.376 -10.553 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.683 9.465 -10.707 1.00 0.00 C ATOM 432 NH1 ARG A 593 -5.229 8.826 -9.714 1.00 0.00 N ATOM 433 NH2 ARG A 593 -5.122 9.180 -11.900 1.00 0.00 N ATOM 0 H ARG A 593 0.342 7.676 -8.204 1.00 0.00 H new ATOM 0 HA ARG A 593 0.628 9.673 -10.364 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.578 8.844 -9.790 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.313 9.164 -8.087 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.311 11.567 -8.455 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.286 11.361 -10.195 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.567 10.333 -8.451 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.563 11.941 -9.149 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.326 10.746 -11.411 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.930 9.018 -8.758 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.956 8.133 -9.892 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.735 9.659 -12.714 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.852 8.478 -12.021 1.00 0.00 H new ATOM 447 N LEU A 594 1.964 11.359 -9.247 1.00 0.00 N ATOM 448 CA LEU A 594 2.909 12.321 -8.650 1.00 0.00 C ATOM 449 C LEU A 594 2.225 13.432 -7.828 1.00 0.00 C ATOM 450 O LEU A 594 2.818 13.950 -6.880 1.00 0.00 O ATOM 451 CB LEU A 594 3.796 12.925 -9.759 1.00 0.00 C ATOM 452 CG LEU A 594 4.651 11.912 -10.550 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.471 12.653 -11.608 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.619 11.129 -9.660 1.00 0.00 C ATOM 0 H LEU A 594 1.908 11.424 -10.263 1.00 0.00 H new ATOM 0 HA LEU A 594 3.523 11.768 -7.939 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.156 13.461 -10.461 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.461 13.661 -9.308 1.00 0.00 H new ATOM 0 HG LEU A 594 3.958 11.203 -11.004 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.075 11.938 -12.167 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.799 13.173 -12.291 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.124 13.377 -11.121 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.193 10.433 -10.271 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.299 11.822 -9.164 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.056 10.574 -8.910 1.00 0.00 H new ATOM 466 N ALA A 595 0.968 13.763 -8.146 1.00 0.00 N ATOM 467 CA ALA A 595 0.137 14.700 -7.379 1.00 0.00 C ATOM 468 C ALA A 595 -0.456 14.095 -6.081 1.00 0.00 C ATOM 469 O ALA A 595 -1.012 14.825 -5.256 1.00 0.00 O ATOM 470 CB ALA A 595 -0.964 15.219 -8.315 1.00 0.00 C ATOM 0 H ALA A 595 0.490 13.379 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 595 0.769 15.517 -7.031 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.601 15.919 -7.775 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.509 15.725 -9.167 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.565 14.382 -8.669 1.00 0.00 H new ATOM 476 N CYS A 596 -0.344 12.772 -5.906 1.00 0.00 N ATOM 477 CA CYS A 596 -0.906 11.982 -4.810 1.00 0.00 C ATOM 478 C CYS A 596 0.197 11.488 -3.852 1.00 0.00 C ATOM 479 O CYS A 596 0.213 11.863 -2.675 1.00 0.00 O ATOM 480 CB CYS A 596 -1.683 10.850 -5.483 1.00 0.00 C ATOM 481 SG CYS A 596 -2.343 9.635 -4.299 1.00 0.00 S ATOM 0 H CYS A 596 0.173 12.192 -6.567 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.569 12.566 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.507 11.274 -6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.030 10.340 -6.192 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.120 8.800 -4.922 1.00 0.00 H new ATOM 486 N GLY A 597 1.149 10.710 -4.386 1.00 0.00 N ATOM 487 CA GLY A 597 2.396 10.299 -3.726 1.00 0.00 C ATOM 488 C GLY A 597 2.201 9.696 -2.329 1.00 0.00 C ATOM 489 O GLY A 597 2.756 10.205 -1.351 1.00 0.00 O ATOM 0 H GLY A 597 1.067 10.334 -5.331 1.00 0.00 H new ATOM 0 HA2 GLY A 597 2.904 9.569 -4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.054 11.164 -3.647 1.00 0.00 H new ATOM 493 N PHE A 598 1.383 8.644 -2.224 1.00 0.00 N ATOM 494 CA PHE A 598 0.907 8.078 -0.961 1.00 0.00 C ATOM 495 C PHE A 598 1.645 6.790 -0.585 1.00 0.00 C ATOM 496 O PHE A 598 2.149 6.076 -1.453 1.00 0.00 O ATOM 497 CB PHE A 598 -0.618 7.891 -1.019 1.00 0.00 C ATOM 498 CG PHE A 598 -1.253 7.701 0.349 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.230 8.749 1.291 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.853 6.478 0.697 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.832 8.590 2.554 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.448 6.320 1.964 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.455 7.373 2.885 1.00 0.00 C ATOM 0 H PHE A 598 1.024 8.149 -3.041 1.00 0.00 H new ATOM 0 HA PHE A 598 1.133 8.782 -0.160 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -1.065 8.760 -1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.848 7.026 -1.642 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.746 9.682 1.042 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.858 5.659 -0.007 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.815 9.401 3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.903 5.377 2.227 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.936 7.252 3.844 1.00 0.00 H new ATOM 513 N ASP A 599 1.700 6.505 0.716 1.00 0.00 N ATOM 514 CA ASP A 599 2.457 5.406 1.319 1.00 0.00 C ATOM 515 C ASP A 599 1.555 4.652 2.305 1.00 0.00 C ATOM 516 O ASP A 599 1.238 5.166 3.383 1.00 0.00 O ATOM 517 CB ASP A 599 3.708 6.006 1.982 1.00 0.00 C ATOM 518 CG ASP A 599 4.678 4.976 2.574 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.457 3.751 2.459 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.728 5.398 3.110 1.00 0.00 O ATOM 0 H ASP A 599 1.196 7.058 1.410 1.00 0.00 H new ATOM 0 HA ASP A 599 2.784 4.678 0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.242 6.605 1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.392 6.684 2.775 1.00 0.00 H new ATOM 525 N PHE A 600 1.101 3.456 1.917 1.00 0.00 N ATOM 526 CA PHE A 600 0.048 2.723 2.623 1.00 0.00 C ATOM 527 C PHE A 600 0.390 1.281 3.012 1.00 0.00 C ATOM 528 O PHE A 600 1.218 0.609 2.391 1.00 0.00 O ATOM 529 CB PHE A 600 -1.251 2.795 1.814 1.00 0.00 C ATOM 530 CG PHE A 600 -1.262 2.082 0.475 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.875 2.770 -0.689 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.741 0.762 0.379 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.988 2.148 -1.943 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.849 0.138 -0.876 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.483 0.835 -2.040 1.00 0.00 C ATOM 0 H PHE A 600 1.458 2.966 1.097 1.00 0.00 H new ATOM 0 HA PHE A 600 -0.072 3.223 3.584 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -2.055 2.384 2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.487 3.845 1.642 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.491 3.777 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -2.027 0.227 1.273 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.694 2.680 -2.836 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.213 -0.876 -0.946 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.582 0.364 -3.007 1.00 0.00 H new ATOM 545 N CYS A 601 -0.308 0.818 4.050 1.00 0.00 N ATOM 546 CA CYS A 601 -0.352 -0.561 4.511 1.00 0.00 C ATOM 547 C CYS A 601 -1.263 -1.397 3.599 1.00 0.00 C ATOM 548 O CYS A 601 -2.443 -1.080 3.411 1.00 0.00 O ATOM 549 CB CYS A 601 -0.864 -0.528 5.950 1.00 0.00 C ATOM 550 SG CYS A 601 -1.081 -2.223 6.606 1.00 0.00 S ATOM 0 H CYS A 601 -0.888 1.433 4.620 1.00 0.00 H new ATOM 0 HA CYS A 601 0.633 -1.028 4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 601 -0.162 0.022 6.577 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.813 0.006 5.990 1.00 0.00 H new ATOM 0 HG CYS A 601 -1.071 -2.190 7.906 1.00 0.00 H new ATOM 555 N VAL A 602 -0.729 -2.483 3.041 1.00 0.00 N ATOM 556 CA VAL A 602 -1.443 -3.322 2.056 1.00 0.00 C ATOM 557 C VAL A 602 -2.447 -4.299 2.682 1.00 0.00 C ATOM 558 O VAL A 602 -3.126 -5.016 1.944 1.00 0.00 O ATOM 559 CB VAL A 602 -0.468 -4.039 1.104 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.427 -3.024 0.385 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.373 -5.099 1.825 1.00 0.00 C ATOM 0 H VAL A 602 0.212 -2.814 3.254 1.00 0.00 H new ATOM 0 HA VAL A 602 -2.042 -2.629 1.465 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.068 -4.563 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.109 -3.550 -0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.192 -2.339 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.002 -2.461 1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.045 -5.577 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 602 0.958 -4.625 2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.285 -5.850 2.263 1.00 0.00 H new ATOM 571 N LEU A 603 -2.561 -4.334 4.016 1.00 0.00 N ATOM 572 CA LEU A 603 -3.544 -5.149 4.741 1.00 0.00 C ATOM 573 C LEU A 603 -4.811 -4.367 5.144 1.00 0.00 C ATOM 574 O LEU A 603 -5.904 -4.936 5.089 1.00 0.00 O ATOM 575 CB LEU A 603 -2.895 -5.766 5.991 1.00 0.00 C ATOM 576 CG LEU A 603 -1.781 -6.802 5.754 1.00 0.00 C ATOM 577 CD1 LEU A 603 -1.376 -7.392 7.106 1.00 0.00 C ATOM 578 CD2 LEU A 603 -2.216 -7.956 4.845 1.00 0.00 C ATOM 0 H LEU A 603 -1.961 -3.786 4.633 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.864 -5.932 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.484 -4.957 6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.679 -6.239 6.583 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.957 -6.285 5.261 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.587 -8.129 6.959 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -1.013 -6.596 7.756 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -2.239 -7.872 7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.386 -8.651 4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -3.060 -8.477 5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.512 -7.562 3.873 1.00 0.00 H new ATOM 590 N CYS A 604 -4.680 -3.088 5.534 1.00 0.00 N ATOM 591 CA CYS A 604 -5.783 -2.252 6.045 1.00 0.00 C ATOM 592 C CYS A 604 -6.065 -0.961 5.243 1.00 0.00 C ATOM 593 O CYS A 604 -7.029 -0.245 5.536 1.00 0.00 O ATOM 594 CB CYS A 604 -5.605 -2.005 7.553 1.00 0.00 C ATOM 595 SG CYS A 604 -4.131 -1.035 7.989 1.00 0.00 S ATOM 0 H CYS A 604 -3.787 -2.595 5.503 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.696 -2.827 5.891 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.488 -1.490 7.931 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.555 -2.967 8.063 1.00 0.00 H new ATOM 0 HG CYS A 604 -3.083 -1.563 7.430 1.00 0.00 H new ATOM 600 N LEU A 605 -5.272 -0.694 4.199 1.00 0.00 N ATOM 601 CA LEU A 605 -5.421 0.432 3.258 1.00 0.00 C ATOM 602 C LEU A 605 -5.435 1.823 3.933 1.00 0.00 C ATOM 603 O LEU A 605 -6.044 2.773 3.437 1.00 0.00 O ATOM 604 CB LEU A 605 -6.600 0.170 2.292 1.00 0.00 C ATOM 605 CG LEU A 605 -6.375 -0.982 1.294 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.651 -1.211 0.481 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.242 -0.676 0.310 1.00 0.00 C ATOM 0 H LEU A 605 -4.470 -1.282 3.973 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.517 0.477 2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.492 -0.047 2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.802 1.083 1.732 1.00 0.00 H new ATOM 0 HG LEU A 605 -6.109 -1.865 1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.491 -2.026 -0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.469 -1.468 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.902 -0.302 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.118 -1.515 -0.375 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.485 0.222 -0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.315 -0.517 0.861 1.00 0.00 H new ATOM 619 N CYS A 606 -4.724 1.946 5.055 1.00 0.00 N ATOM 620 CA CYS A 606 -4.454 3.204 5.757 1.00 0.00 C ATOM 621 C CYS A 606 -2.982 3.612 5.577 1.00 0.00 C ATOM 622 O CYS A 606 -2.180 2.851 5.027 1.00 0.00 O ATOM 623 CB CYS A 606 -4.842 3.041 7.237 1.00 0.00 C ATOM 624 SG CYS A 606 -6.623 2.709 7.395 1.00 0.00 S ATOM 0 H CYS A 606 -4.303 1.141 5.519 1.00 0.00 H new ATOM 0 HA CYS A 606 -5.054 4.010 5.335 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -4.273 2.224 7.680 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.584 3.945 7.788 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.922 1.625 6.742 1.00 0.00 H new ATOM 630 N ALA A 607 -2.610 4.805 6.052 1.00 0.00 N ATOM 631 CA ALA A 607 -1.222 5.273 6.033 1.00 0.00 C ATOM 632 C ALA A 607 -0.278 4.246 6.693 1.00 0.00 C ATOM 633 O ALA A 607 -0.591 3.679 7.746 1.00 0.00 O ATOM 634 CB ALA A 607 -1.142 6.646 6.711 1.00 0.00 C ATOM 0 H ALA A 607 -3.264 5.473 6.460 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.890 5.378 5.000 1.00 0.00 H new ATOM 0 HB1 ALA A 607 -0.111 6.998 6.699 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.773 7.354 6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.485 6.563 7.742 1.00 0.00 H new ATOM 640 N TYR A 608 0.861 3.985 6.051 1.00 0.00 N ATOM 641 CA TYR A 608 1.773 2.893 6.395 1.00 0.00 C ATOM 642 C TYR A 608 2.271 2.931 7.851 1.00 0.00 C ATOM 643 O TYR A 608 2.689 3.978 8.355 1.00 0.00 O ATOM 644 CB TYR A 608 2.946 2.920 5.415 1.00 0.00 C ATOM 645 CG TYR A 608 3.943 1.797 5.589 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.572 0.479 5.265 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.256 2.078 6.015 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.533 -0.546 5.288 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.221 1.054 6.039 1.00 0.00 C ATOM 650 CZ TYR A 608 5.870 -0.249 5.628 1.00 0.00 C ATOM 651 OH TYR A 608 6.837 -1.184 5.457 1.00 0.00 O ATOM 0 H TYR A 608 1.183 4.540 5.258 1.00 0.00 H new ATOM 0 HA TYR A 608 1.218 1.958 6.312 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.553 2.884 4.399 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.468 3.871 5.521 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.549 0.255 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.522 3.078 6.323 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.249 -1.559 5.046 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.227 1.265 6.371 1.00 0.00 H new ATOM 0 HH TYR A 608 6.435 -2.013 5.123 1.00 0.00 H new ATOM 661 N HIS A 609 2.247 1.766 8.508 1.00 0.00 N ATOM 662 CA HIS A 609 2.609 1.584 9.921 1.00 0.00 C ATOM 663 C HIS A 609 3.662 0.477 10.157 1.00 0.00 C ATOM 664 O HIS A 609 3.768 -0.075 11.256 1.00 0.00 O ATOM 665 CB HIS A 609 1.325 1.449 10.760 1.00 0.00 C ATOM 666 CG HIS A 609 0.467 0.253 10.428 1.00 0.00 C ATOM 667 ND1 HIS A 609 0.705 -1.040 10.820 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.721 0.252 9.744 1.00 0.00 C ATOM 669 CE1 HIS A 609 -0.310 -1.805 10.404 1.00 0.00 C ATOM 670 NE2 HIS A 609 -1.213 -1.070 9.713 1.00 0.00 N ATOM 0 H HIS A 609 1.966 0.895 8.058 1.00 0.00 H new ATOM 0 HA HIS A 609 3.132 2.476 10.267 1.00 0.00 H new ATOM 0 HB2 HIS A 609 1.601 1.397 11.813 1.00 0.00 H new ATOM 0 HB3 HIS A 609 0.728 2.352 10.631 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -1.198 1.115 9.304 1.00 0.00 H new ATOM 0 HE1 HIS A 609 -0.397 -2.865 10.593 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -2.067 -1.402 9.265 1.00 0.00 H new