USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 150:sc= 1.38 USER MOD Set 1.2: A 604 CYS SG : rot -46:sc= 1.55 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.972 K(o=3.9,f=-2.4!) USER MOD Set 2.1: A 573 CYS SG : rot 160:sc= 1.54 USER MOD Set 2.2: A 576 CYS SG : rot -46:sc= 2.83 USER MOD Set 2.3: A 578 SER OG : rot 103:sc= 1.43 USER MOD Set 2.4: A 591 CYS SG : rot -179:sc= 1.38 USER MOD Set 2.5: A 596 CYS SG : rot 170:sc= 1.5 USER MOD Single : A 571 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 577 GLN : amide:sc= 0.934 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=-0.44) USER MOD Single : A 585 HIS : no HD1:sc= 0.215 K(o=0.21,f=-2.5!) 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 180:sc= 0 USER MOD Single : A 606 CYS SG : rot 61:sc= 0.198 USER MOD Single : A 608 TYR OH : rot 0:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.739 -5.975 -8.205 1.00 0.00 N ATOM 53 CA LEU A 570 -0.632 -4.550 -7.888 1.00 0.00 C ATOM 54 C LEU A 570 -1.960 -4.086 -7.274 1.00 0.00 C ATOM 55 O LEU A 570 -3.031 -4.360 -7.826 1.00 0.00 O ATOM 56 CB LEU A 570 -0.297 -3.728 -9.147 1.00 0.00 C ATOM 57 CG LEU A 570 1.105 -3.983 -9.727 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.266 -3.224 -11.031 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.224 -3.495 -8.811 1.00 0.00 C ATOM 0 HA LEU A 570 0.178 -4.395 -7.176 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.039 -3.947 -9.915 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.389 -2.669 -8.908 1.00 0.00 H new ATOM 0 HG LEU A 570 1.184 -5.062 -9.856 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.260 -3.407 -11.438 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.514 -3.562 -11.744 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.140 -2.157 -10.849 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.189 -3.702 -9.273 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.121 -2.422 -8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.162 -4.012 -7.853 1.00 0.00 H new ATOM 71 N LYS A 571 -1.896 -3.403 -6.127 1.00 0.00 N ATOM 72 CA LYS A 571 -3.075 -2.963 -5.359 1.00 0.00 C ATOM 73 C LYS A 571 -3.469 -1.510 -5.673 1.00 0.00 C ATOM 74 O LYS A 571 -2.599 -0.699 -6.010 1.00 0.00 O ATOM 75 CB LYS A 571 -2.851 -3.163 -3.850 1.00 0.00 C ATOM 76 CG LYS A 571 -2.680 -4.643 -3.471 1.00 0.00 C ATOM 77 CD LYS A 571 -2.516 -4.796 -1.952 1.00 0.00 C ATOM 78 CE LYS A 571 -2.398 -6.265 -1.519 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.692 -6.994 -1.612 1.00 0.00 N ATOM 0 H LYS A 571 -1.012 -3.134 -5.695 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.911 -3.590 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -1.966 -2.608 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.696 -2.746 -3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.546 -5.213 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.809 -5.056 -3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -1.628 -4.253 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -3.369 -4.340 -1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -1.657 -6.766 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -2.033 -6.309 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.558 -7.980 -1.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -4.394 -6.535 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.030 -6.977 -2.595 1.00 0.00 H new ATOM 93 N PRO A 572 -4.758 -1.155 -5.533 1.00 0.00 N ATOM 94 CA PRO A 572 -5.229 0.217 -5.651 1.00 0.00 C ATOM 95 C PRO A 572 -4.815 1.059 -4.435 1.00 0.00 C ATOM 96 O PRO A 572 -4.986 0.655 -3.282 1.00 0.00 O ATOM 97 CB PRO A 572 -6.750 0.119 -5.776 1.00 0.00 C ATOM 98 CG PRO A 572 -7.091 -1.160 -5.008 1.00 0.00 C ATOM 99 CD PRO A 572 -5.862 -2.047 -5.215 1.00 0.00 C ATOM 0 HA PRO A 572 -4.791 0.718 -6.514 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.245 0.990 -5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -7.064 0.057 -6.818 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.265 -0.958 -3.951 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.994 -1.631 -5.396 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.646 -2.627 -4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.030 -2.760 -6.022 1.00 0.00 H new ATOM 107 N CYS A 573 -4.321 2.262 -4.710 1.00 0.00 N ATOM 108 CA CYS A 573 -4.032 3.308 -3.739 1.00 0.00 C ATOM 109 C CYS A 573 -5.286 3.703 -2.925 1.00 0.00 C ATOM 110 O CYS A 573 -6.349 3.958 -3.501 1.00 0.00 O ATOM 111 CB CYS A 573 -3.486 4.462 -4.574 1.00 0.00 C ATOM 112 SG CYS A 573 -3.307 6.056 -3.691 1.00 0.00 S ATOM 0 H CYS A 573 -4.101 2.547 -5.664 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.316 2.985 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.512 4.173 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.144 4.612 -5.430 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.464 6.813 -4.328 1.00 0.00 H new ATOM 117 N PRO A 574 -5.196 3.795 -1.589 1.00 0.00 N ATOM 118 CA PRO A 574 -6.319 4.139 -0.716 1.00 0.00 C ATOM 119 C PRO A 574 -6.775 5.608 -0.848 1.00 0.00 C ATOM 120 O PRO A 574 -7.844 5.953 -0.335 1.00 0.00 O ATOM 121 CB PRO A 574 -5.833 3.788 0.695 1.00 0.00 C ATOM 122 CG PRO A 574 -4.329 4.001 0.593 1.00 0.00 C ATOM 123 CD PRO A 574 -4.003 3.535 -0.810 1.00 0.00 C ATOM 0 HA PRO A 574 -7.217 3.584 -0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.283 4.432 1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.079 2.761 0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.060 5.047 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.790 3.424 1.344 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.145 4.073 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.749 2.475 -0.823 1.00 0.00 H new ATOM 131 N ARG A 575 -6.015 6.468 -1.548 1.00 0.00 N ATOM 132 CA ARG A 575 -6.406 7.853 -1.877 1.00 0.00 C ATOM 133 C ARG A 575 -7.104 7.989 -3.232 1.00 0.00 C ATOM 134 O ARG A 575 -8.166 8.611 -3.300 1.00 0.00 O ATOM 135 CB ARG A 575 -5.174 8.770 -1.876 1.00 0.00 C ATOM 136 CG ARG A 575 -4.704 9.213 -0.487 1.00 0.00 C ATOM 137 CD ARG A 575 -3.652 10.318 -0.655 1.00 0.00 C ATOM 138 NE ARG A 575 -3.298 10.953 0.627 1.00 0.00 N ATOM 139 CZ ARG A 575 -2.331 11.833 0.817 1.00 0.00 C ATOM 140 NH1 ARG A 575 -1.511 12.184 -0.133 1.00 0.00 N ATOM 141 NH2 ARG A 575 -2.158 12.377 1.988 1.00 0.00 N ATOM 0 H ARG A 575 -5.094 6.217 -1.908 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.118 8.147 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.354 8.253 -2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.398 9.657 -2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.547 9.579 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.282 8.368 0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.755 9.897 -1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.031 11.076 -1.341 1.00 0.00 H new ATOM 0 HE ARG A 575 -3.850 10.689 1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -1.603 11.776 -1.063 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -0.777 12.867 0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -2.771 12.124 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -1.410 13.056 2.129 1.00 0.00 H new ATOM 155 N CYS A 576 -6.504 7.441 -4.295 1.00 0.00 N ATOM 156 CA CYS A 576 -6.904 7.689 -5.690 1.00 0.00 C ATOM 157 C CYS A 576 -7.218 6.429 -6.523 1.00 0.00 C ATOM 158 O CYS A 576 -7.638 6.535 -7.679 1.00 0.00 O ATOM 159 CB CYS A 576 -5.852 8.603 -6.339 1.00 0.00 C ATOM 160 SG CYS A 576 -4.291 7.743 -6.657 1.00 0.00 S ATOM 0 H CYS A 576 -5.714 6.802 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.871 8.191 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.245 8.995 -7.277 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.667 9.458 -5.689 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.955 7.051 -5.609 1.00 0.00 H new ATOM 165 N GLN A 577 -7.057 5.240 -5.930 1.00 0.00 N ATOM 166 CA GLN A 577 -7.275 3.921 -6.543 1.00 0.00 C ATOM 167 C GLN A 577 -6.376 3.622 -7.764 1.00 0.00 C ATOM 168 O GLN A 577 -6.606 2.642 -8.478 1.00 0.00 O ATOM 169 CB GLN A 577 -8.777 3.661 -6.799 1.00 0.00 C ATOM 170 CG GLN A 577 -9.699 3.813 -5.573 1.00 0.00 C ATOM 171 CD GLN A 577 -9.689 2.598 -4.645 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.517 1.702 -4.746 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.769 2.504 -3.709 1.00 0.00 N ATOM 0 H GLN A 577 -6.755 5.166 -4.958 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.944 3.189 -5.806 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -9.119 4.346 -7.575 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.890 2.651 -7.193 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.395 4.694 -5.008 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.719 3.990 -5.915 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.069 3.239 -3.606 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.756 1.696 -3.086 1.00 0.00 H new ATOM 182 N SER A 578 -5.319 4.413 -7.984 1.00 0.00 N ATOM 183 CA SER A 578 -4.278 4.131 -8.986 1.00 0.00 C ATOM 184 C SER A 578 -3.500 2.852 -8.625 1.00 0.00 C ATOM 185 O SER A 578 -3.352 2.565 -7.433 1.00 0.00 O ATOM 186 CB SER A 578 -3.290 5.303 -9.089 1.00 0.00 C ATOM 187 OG SER A 578 -3.952 6.517 -9.402 1.00 0.00 O ATOM 0 H SER A 578 -5.159 5.277 -7.467 1.00 0.00 H new ATOM 0 HA SER A 578 -4.777 3.991 -9.945 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.755 5.412 -8.146 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.545 5.086 -9.855 1.00 0.00 H new ATOM 0 HG SER A 578 -4.025 7.068 -8.595 1.00 0.00 H new ATOM 193 N PRO A 579 -2.968 2.082 -9.598 1.00 0.00 N ATOM 194 CA PRO A 579 -2.100 0.940 -9.318 1.00 0.00 C ATOM 195 C PRO A 579 -0.799 1.417 -8.662 1.00 0.00 C ATOM 196 O PRO A 579 0.060 2.044 -9.288 1.00 0.00 O ATOM 197 CB PRO A 579 -1.854 0.249 -10.663 1.00 0.00 C ATOM 198 CG PRO A 579 -2.022 1.390 -11.665 1.00 0.00 C ATOM 199 CD PRO A 579 -3.107 2.262 -11.033 1.00 0.00 C ATOM 0 HA PRO A 579 -2.554 0.239 -8.617 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.859 -0.192 -10.715 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.568 -0.555 -10.842 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -1.093 1.943 -11.804 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.323 1.022 -12.646 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.980 3.308 -11.311 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -4.098 1.961 -11.371 1.00 0.00 H new ATOM 207 N ALA A 580 -0.671 1.121 -7.377 1.00 0.00 N ATOM 208 CA ALA A 580 0.500 1.425 -6.568 1.00 0.00 C ATOM 209 C ALA A 580 1.584 0.346 -6.734 1.00 0.00 C ATOM 210 O ALA A 580 1.266 -0.839 -6.871 1.00 0.00 O ATOM 211 CB ALA A 580 0.039 1.569 -5.116 1.00 0.00 C ATOM 0 H ALA A 580 -1.405 0.646 -6.851 1.00 0.00 H new ATOM 0 HA ALA A 580 0.959 2.358 -6.894 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.896 1.798 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.690 2.376 -5.044 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.418 0.636 -4.785 1.00 0.00 H new ATOM 217 N LYS A 581 2.863 0.741 -6.675 1.00 0.00 N ATOM 218 CA LYS A 581 4.020 -0.166 -6.662 1.00 0.00 C ATOM 219 C LYS A 581 3.938 -1.049 -5.419 1.00 0.00 C ATOM 220 O LYS A 581 4.125 -0.574 -4.296 1.00 0.00 O ATOM 221 CB LYS A 581 5.330 0.643 -6.699 1.00 0.00 C ATOM 222 CG LYS A 581 6.545 -0.257 -6.974 1.00 0.00 C ATOM 223 CD LYS A 581 7.832 0.575 -7.070 1.00 0.00 C ATOM 224 CE LYS A 581 9.034 -0.341 -7.333 1.00 0.00 C ATOM 225 NZ LYS A 581 10.294 0.436 -7.478 1.00 0.00 N ATOM 0 H LYS A 581 3.129 1.725 -6.634 1.00 0.00 H new ATOM 0 HA LYS A 581 4.009 -0.804 -7.546 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.263 1.410 -7.471 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.467 1.159 -5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.643 -0.996 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.393 -0.807 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.741 1.308 -7.872 1.00 0.00 H new ATOM 0 HD3 LYS A 581 7.984 1.131 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.137 -1.052 -6.513 1.00 0.00 H new ATOM 0 HE3 LYS A 581 8.858 -0.922 -8.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 11.085 -0.215 -7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.205 1.097 -8.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.475 0.971 -6.605 1.00 0.00 H new ATOM 239 N TYR A 582 3.605 -2.317 -5.627 1.00 0.00 N ATOM 240 CA TYR A 582 3.310 -3.265 -4.560 1.00 0.00 C ATOM 241 C TYR A 582 4.594 -3.912 -4.027 1.00 0.00 C ATOM 242 O TYR A 582 5.457 -4.334 -4.801 1.00 0.00 O ATOM 243 CB TYR A 582 2.322 -4.306 -5.102 1.00 0.00 C ATOM 244 CG TYR A 582 1.810 -5.338 -4.128 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.526 -5.004 -2.792 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.603 -6.647 -4.592 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.078 -5.997 -1.904 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.143 -7.644 -3.708 1.00 0.00 C ATOM 249 CZ TYR A 582 0.876 -7.317 -2.360 1.00 0.00 C ATOM 250 OH TYR A 582 0.403 -8.257 -1.497 1.00 0.00 O ATOM 0 H TYR A 582 3.531 -2.723 -6.560 1.00 0.00 H new ATOM 0 HA TYR A 582 2.856 -2.749 -3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.464 -3.776 -5.515 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.802 -4.830 -5.929 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.652 -3.988 -2.449 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.796 -6.890 -5.626 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.888 -5.749 -0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.995 -8.654 -4.060 1.00 0.00 H new ATOM 0 HH TYR A 582 0.317 -9.115 -1.963 1.00 0.00 H new ATOM 260 N GLN A 583 4.719 -3.986 -2.702 1.00 0.00 N ATOM 261 CA GLN A 583 5.905 -4.470 -1.994 1.00 0.00 C ATOM 262 C GLN A 583 5.497 -5.554 -0.970 1.00 0.00 C ATOM 263 O GLN A 583 5.517 -5.302 0.239 1.00 0.00 O ATOM 264 CB GLN A 583 6.639 -3.277 -1.342 1.00 0.00 C ATOM 265 CG GLN A 583 6.752 -2.000 -2.209 1.00 0.00 C ATOM 266 CD GLN A 583 7.686 -0.937 -1.629 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.241 -1.043 -0.544 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.893 0.149 -2.341 1.00 0.00 N ATOM 0 H GLN A 583 3.971 -3.701 -2.070 1.00 0.00 H new ATOM 0 HA GLN A 583 6.601 -4.936 -2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.124 -3.020 -0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.644 -3.598 -1.069 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.106 -2.277 -3.202 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.759 -1.568 -2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.440 0.258 -3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.506 0.882 -1.986 1.00 0.00 H new ATOM 277 N PRO A 584 5.082 -6.758 -1.414 1.00 0.00 N ATOM 278 CA PRO A 584 4.570 -7.817 -0.532 1.00 0.00 C ATOM 279 C PRO A 584 5.602 -8.315 0.496 1.00 0.00 C ATOM 280 O PRO A 584 5.234 -8.715 1.602 1.00 0.00 O ATOM 281 CB PRO A 584 4.126 -8.947 -1.471 1.00 0.00 C ATOM 282 CG PRO A 584 4.924 -8.712 -2.751 1.00 0.00 C ATOM 283 CD PRO A 584 5.059 -7.196 -2.802 1.00 0.00 C ATOM 0 HA PRO A 584 3.751 -7.436 0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.340 -9.926 -1.043 1.00 0.00 H new ATOM 0 HB3 PRO A 584 3.053 -8.909 -1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.897 -9.202 -2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.404 -9.100 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.971 -6.901 -3.321 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.225 -6.746 -3.341 1.00 0.00 H new ATOM 291 N HIS A 585 6.895 -8.221 0.173 1.00 0.00 N ATOM 292 CA HIS A 585 8.029 -8.516 1.061 1.00 0.00 C ATOM 293 C HIS A 585 8.221 -7.492 2.195 1.00 0.00 C ATOM 294 O HIS A 585 8.873 -7.801 3.195 1.00 0.00 O ATOM 295 CB HIS A 585 9.301 -8.630 0.201 1.00 0.00 C ATOM 296 CG HIS A 585 9.702 -7.370 -0.538 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.848 -6.528 -1.264 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.980 -6.908 -0.668 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.634 -5.585 -1.811 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.917 -5.788 -1.468 1.00 0.00 N ATOM 0 H HIS A 585 7.196 -7.924 -0.755 1.00 0.00 H new ATOM 0 HA HIS A 585 7.816 -9.457 1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.128 -8.932 0.844 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.156 -9.427 -0.528 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.868 -7.337 -0.229 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.284 -4.778 -2.438 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.709 -5.211 -1.751 1.00 0.00 H new ATOM 308 N LYS A 586 7.634 -6.294 2.061 1.00 0.00 N ATOM 309 CA LYS A 586 7.642 -5.193 3.049 1.00 0.00 C ATOM 310 C LYS A 586 6.237 -4.814 3.549 1.00 0.00 C ATOM 311 O LYS A 586 6.101 -3.861 4.319 1.00 0.00 O ATOM 312 CB LYS A 586 8.371 -3.980 2.440 1.00 0.00 C ATOM 313 CG LYS A 586 9.853 -4.272 2.156 1.00 0.00 C ATOM 314 CD LYS A 586 10.559 -3.030 1.596 1.00 0.00 C ATOM 315 CE LYS A 586 12.037 -3.293 1.271 1.00 0.00 C ATOM 316 NZ LYS A 586 12.866 -3.486 2.491 1.00 0.00 N ATOM 0 H LYS A 586 7.113 -6.049 1.219 1.00 0.00 H new ATOM 0 HA LYS A 586 8.176 -5.540 3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.876 -3.689 1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.294 -3.133 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.347 -4.593 3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.936 -5.094 1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.045 -2.699 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.488 -2.218 2.319 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.114 -4.178 0.640 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.433 -2.456 0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.854 -3.660 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.817 -2.632 3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.508 -4.301 3.029 1.00 0.00 H new ATOM 330 N LYS A 587 5.194 -5.520 3.084 1.00 0.00 N ATOM 331 CA LYS A 587 3.757 -5.210 3.256 1.00 0.00 C ATOM 332 C LYS A 587 3.423 -3.725 3.020 1.00 0.00 C ATOM 333 O LYS A 587 2.637 -3.112 3.747 1.00 0.00 O ATOM 334 CB LYS A 587 3.239 -5.792 4.586 1.00 0.00 C ATOM 335 CG LYS A 587 3.030 -7.307 4.445 1.00 0.00 C ATOM 336 CD LYS A 587 2.528 -7.931 5.752 1.00 0.00 C ATOM 337 CE LYS A 587 1.930 -9.328 5.522 1.00 0.00 C ATOM 338 NZ LYS A 587 2.942 -10.312 5.054 1.00 0.00 N ATOM 0 H LYS A 587 5.335 -6.374 2.545 1.00 0.00 H new ATOM 0 HA LYS A 587 3.200 -5.712 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.951 -5.587 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.301 -5.311 4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.313 -7.503 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.968 -7.779 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.352 -8.000 6.462 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.775 -7.282 6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.483 -9.685 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.128 -9.260 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.488 -11.237 4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.352 -9.988 4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.695 -10.400 5.766 1.00 0.00 H new ATOM 352 N ARG A 588 4.031 -3.154 1.978 1.00 0.00 N ATOM 353 CA ARG A 588 3.991 -1.724 1.640 1.00 0.00 C ATOM 354 C ARG A 588 3.461 -1.508 0.221 1.00 0.00 C ATOM 355 O ARG A 588 3.614 -2.372 -0.642 1.00 0.00 O ATOM 356 CB ARG A 588 5.403 -1.156 1.865 1.00 0.00 C ATOM 357 CG ARG A 588 5.491 0.369 1.872 1.00 0.00 C ATOM 358 CD ARG A 588 6.907 0.785 2.278 1.00 0.00 C ATOM 359 NE ARG A 588 7.082 2.242 2.195 1.00 0.00 N ATOM 360 CZ ARG A 588 8.200 2.902 1.971 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.312 2.304 1.642 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.219 4.195 2.082 1.00 0.00 N ATOM 0 H ARG A 588 4.589 -3.695 1.317 1.00 0.00 H new ATOM 0 HA ARG A 588 3.294 -1.185 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.782 -1.531 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.061 -1.539 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.251 0.764 0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.762 0.785 2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.109 0.450 3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.632 0.292 1.631 1.00 0.00 H new ATOM 0 HE ARG A 588 6.242 2.806 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.337 1.288 1.550 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.156 2.852 1.477 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.370 4.697 2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.083 4.709 1.909 1.00 0.00 H new ATOM 376 N GLY A 589 2.838 -0.363 -0.028 1.00 0.00 N ATOM 377 CA GLY A 589 2.400 0.052 -1.360 1.00 0.00 C ATOM 378 C GLY A 589 2.628 1.552 -1.566 1.00 0.00 C ATOM 379 O GLY A 589 2.320 2.349 -0.677 1.00 0.00 O ATOM 0 H GLY A 589 2.618 0.316 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.945 -0.510 -2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.343 -0.181 -1.489 1.00 0.00 H new ATOM 383 N LEU A 590 3.203 1.930 -2.717 1.00 0.00 N ATOM 384 CA LEU A 590 3.536 3.320 -3.066 1.00 0.00 C ATOM 385 C LEU A 590 2.806 3.789 -4.329 1.00 0.00 C ATOM 386 O LEU A 590 2.971 3.190 -5.392 1.00 0.00 O ATOM 387 CB LEU A 590 5.057 3.488 -3.247 1.00 0.00 C ATOM 388 CG LEU A 590 5.906 3.303 -1.980 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.362 3.664 -2.280 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.408 4.181 -0.836 1.00 0.00 C ATOM 0 H LEU A 590 3.455 1.264 -3.447 1.00 0.00 H new ATOM 0 HA LEU A 590 3.201 3.943 -2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.396 2.772 -3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.248 4.484 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 590 5.825 2.259 -1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.962 3.532 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.743 3.015 -3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.420 4.703 -2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.033 4.023 0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.458 5.229 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.377 3.920 -0.599 1.00 0.00 H new ATOM 402 N CYS A 591 2.026 4.868 -4.235 1.00 0.00 N ATOM 403 CA CYS A 591 1.230 5.373 -5.354 1.00 0.00 C ATOM 404 C CYS A 591 2.100 5.786 -6.562 1.00 0.00 C ATOM 405 O CYS A 591 3.159 6.408 -6.413 1.00 0.00 O ATOM 406 CB CYS A 591 0.356 6.528 -4.866 1.00 0.00 C ATOM 407 SG CYS A 591 -0.874 6.908 -6.140 1.00 0.00 S ATOM 0 H CYS A 591 1.929 5.416 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 591 0.592 4.566 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.138 6.259 -3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 591 0.970 7.405 -4.660 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.619 7.897 -5.743 1.00 0.00 H new ATOM 412 N SER A 592 1.627 5.455 -7.767 1.00 0.00 N ATOM 413 CA SER A 592 2.271 5.805 -9.041 1.00 0.00 C ATOM 414 C SER A 592 1.963 7.246 -9.491 1.00 0.00 C ATOM 415 O SER A 592 2.716 7.837 -10.271 1.00 0.00 O ATOM 416 CB SER A 592 1.840 4.782 -10.101 1.00 0.00 C ATOM 417 OG SER A 592 2.594 4.918 -11.294 1.00 0.00 O ATOM 0 H SER A 592 0.765 4.923 -7.889 1.00 0.00 H new ATOM 0 HA SER A 592 3.352 5.769 -8.905 1.00 0.00 H new ATOM 0 HB2 SER A 592 1.962 3.774 -9.705 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.781 4.911 -10.323 1.00 0.00 H new ATOM 0 HG SER A 592 2.296 4.251 -11.947 1.00 0.00 H new ATOM 423 N ARG A 593 0.876 7.849 -8.982 1.00 0.00 N ATOM 424 CA ARG A 593 0.422 9.202 -9.331 1.00 0.00 C ATOM 425 C ARG A 593 1.212 10.262 -8.557 1.00 0.00 C ATOM 426 O ARG A 593 1.150 10.323 -7.329 1.00 0.00 O ATOM 427 CB ARG A 593 -1.100 9.254 -9.102 1.00 0.00 C ATOM 428 CG ARG A 593 -1.712 10.648 -9.274 1.00 0.00 C ATOM 429 CD ARG A 593 -3.241 10.543 -9.326 1.00 0.00 C ATOM 430 NE ARG A 593 -3.872 11.877 -9.273 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.602 12.376 -8.291 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.890 11.698 -7.217 1.00 0.00 N ATOM 433 NH2 ARG A 593 -5.064 13.592 -8.371 1.00 0.00 N ATOM 0 H ARG A 593 0.273 7.394 -8.297 1.00 0.00 H new ATOM 0 HA ARG A 593 0.614 9.431 -10.379 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.585 8.568 -9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.318 8.895 -8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.411 11.292 -8.448 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.339 11.108 -10.189 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.542 10.032 -10.241 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.595 9.937 -8.492 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.729 12.480 -10.083 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.548 10.743 -7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.457 12.122 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.862 14.161 -9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.627 13.975 -7.612 1.00 0.00 H new ATOM 447 N LEU A 594 1.923 11.135 -9.274 1.00 0.00 N ATOM 448 CA LEU A 594 2.834 12.133 -8.684 1.00 0.00 C ATOM 449 C LEU A 594 2.107 13.243 -7.897 1.00 0.00 C ATOM 450 O LEU A 594 2.674 13.809 -6.961 1.00 0.00 O ATOM 451 CB LEU A 594 3.719 12.738 -9.792 1.00 0.00 C ATOM 452 CG LEU A 594 4.613 11.734 -10.551 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.426 12.475 -11.614 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.589 10.996 -9.632 1.00 0.00 C ATOM 0 H LEU A 594 1.886 11.174 -10.293 1.00 0.00 H new ATOM 0 HA LEU A 594 3.452 11.611 -7.954 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.075 13.241 -10.513 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.357 13.502 -9.347 1.00 0.00 H new ATOM 0 HG LEU A 594 3.947 10.997 -11.000 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.057 11.766 -12.149 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.749 12.961 -12.317 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.052 13.227 -11.134 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.191 10.304 -10.221 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.242 11.717 -9.140 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.030 10.440 -8.879 1.00 0.00 H new ATOM 466 N ALA A 595 0.841 13.518 -8.229 1.00 0.00 N ATOM 467 CA ALA A 595 -0.032 14.441 -7.491 1.00 0.00 C ATOM 468 C ALA A 595 -0.583 13.856 -6.165 1.00 0.00 C ATOM 469 O ALA A 595 -1.172 14.589 -5.365 1.00 0.00 O ATOM 470 CB ALA A 595 -1.166 14.863 -8.434 1.00 0.00 C ATOM 0 H ALA A 595 0.383 13.096 -9.037 1.00 0.00 H new ATOM 0 HA ALA A 595 0.559 15.303 -7.182 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.834 15.550 -7.915 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.746 15.357 -9.310 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.725 13.982 -8.748 1.00 0.00 H new ATOM 476 N CYS A 596 -0.402 12.549 -5.939 1.00 0.00 N ATOM 477 CA CYS A 596 -0.924 11.776 -4.811 1.00 0.00 C ATOM 478 C CYS A 596 0.208 11.310 -3.874 1.00 0.00 C ATOM 479 O CYS A 596 0.247 11.702 -2.703 1.00 0.00 O ATOM 480 CB CYS A 596 -1.708 10.624 -5.438 1.00 0.00 C ATOM 481 SG CYS A 596 -2.390 9.474 -4.200 1.00 0.00 S ATOM 0 H CYS A 596 0.145 11.971 -6.577 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.573 12.369 -4.167 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.523 11.030 -6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.056 10.074 -6.117 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.208 8.647 -4.780 1.00 0.00 H new ATOM 486 N GLY A 597 1.158 10.537 -4.417 1.00 0.00 N ATOM 487 CA GLY A 597 2.425 10.153 -3.777 1.00 0.00 C ATOM 488 C GLY A 597 2.267 9.563 -2.368 1.00 0.00 C ATOM 489 O GLY A 597 2.869 10.067 -1.415 1.00 0.00 O ATOM 0 H GLY A 597 1.061 10.145 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 597 2.932 9.424 -4.409 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.071 11.029 -3.721 1.00 0.00 H new ATOM 493 N PHE A 598 1.429 8.533 -2.224 1.00 0.00 N ATOM 494 CA PHE A 598 0.990 7.986 -0.939 1.00 0.00 C ATOM 495 C PHE A 598 1.740 6.704 -0.569 1.00 0.00 C ATOM 496 O PHE A 598 2.217 5.980 -1.444 1.00 0.00 O ATOM 497 CB PHE A 598 -0.536 7.798 -0.946 1.00 0.00 C ATOM 498 CG PHE A 598 -1.122 7.626 0.447 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.057 8.683 1.375 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.711 6.410 0.831 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.604 8.539 2.665 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.250 6.264 2.125 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.212 7.327 3.035 1.00 0.00 C ATOM 0 H PHE A 598 1.026 8.043 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 598 1.238 8.703 -0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -1.000 8.660 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.786 6.925 -1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.583 9.612 1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.751 5.586 0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.556 9.358 3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.696 5.325 2.417 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.648 7.216 4.017 1.00 0.00 H new ATOM 513 N ASP A 599 1.839 6.432 0.732 1.00 0.00 N ATOM 514 CA ASP A 599 2.613 5.336 1.317 1.00 0.00 C ATOM 515 C ASP A 599 1.750 4.592 2.343 1.00 0.00 C ATOM 516 O ASP A 599 1.465 5.122 3.423 1.00 0.00 O ATOM 517 CB ASP A 599 3.889 5.936 1.930 1.00 0.00 C ATOM 518 CG ASP A 599 4.863 4.908 2.520 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.653 3.682 2.389 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.903 5.332 3.073 1.00 0.00 O ATOM 0 H ASP A 599 1.362 6.993 1.438 1.00 0.00 H new ATOM 0 HA ASP A 599 2.907 4.602 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.409 6.510 1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.604 6.637 2.714 1.00 0.00 H new ATOM 525 N PHE A 600 1.293 3.386 1.990 1.00 0.00 N ATOM 526 CA PHE A 600 0.269 2.658 2.743 1.00 0.00 C ATOM 527 C PHE A 600 0.627 1.216 3.122 1.00 0.00 C ATOM 528 O PHE A 600 1.424 0.542 2.462 1.00 0.00 O ATOM 529 CB PHE A 600 -1.062 2.728 1.987 1.00 0.00 C ATOM 530 CG PHE A 600 -1.124 2.009 0.653 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.771 2.686 -0.528 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.611 0.691 0.581 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.922 2.054 -1.774 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.759 0.056 -0.665 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.422 0.742 -1.845 1.00 0.00 C ATOM 0 H PHE A 600 1.627 2.885 1.167 1.00 0.00 H new ATOM 0 HA PHE A 600 0.188 3.162 3.706 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.841 2.320 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.304 3.778 1.820 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.383 3.693 -0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.872 0.164 1.487 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.653 2.578 -2.680 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.131 -0.957 -0.715 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.547 0.262 -2.804 1.00 0.00 H new ATOM 545 N CYS A 601 -0.018 0.755 4.195 1.00 0.00 N ATOM 546 CA CYS A 601 -0.036 -0.627 4.651 1.00 0.00 C ATOM 547 C CYS A 601 -0.994 -1.458 3.782 1.00 0.00 C ATOM 548 O CYS A 601 -2.177 -1.128 3.645 1.00 0.00 O ATOM 549 CB CYS A 601 -0.468 -0.613 6.117 1.00 0.00 C ATOM 550 SG CYS A 601 -0.631 -2.322 6.744 1.00 0.00 S ATOM 0 H CYS A 601 -0.568 1.369 4.796 1.00 0.00 H new ATOM 0 HA CYS A 601 0.948 -1.088 4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.263 -0.067 6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.418 -0.089 6.219 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.369 -2.344 8.017 1.00 0.00 H new ATOM 555 N VAL A 602 -0.499 -2.551 3.202 1.00 0.00 N ATOM 556 CA VAL A 602 -1.270 -3.380 2.253 1.00 0.00 C ATOM 557 C VAL A 602 -2.268 -4.331 2.929 1.00 0.00 C ATOM 558 O VAL A 602 -3.053 -4.977 2.231 1.00 0.00 O ATOM 559 CB VAL A 602 -0.350 -4.122 1.266 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.538 -3.129 0.507 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.502 -5.196 1.952 1.00 0.00 C ATOM 0 H VAL A 602 0.447 -2.893 3.371 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.878 -2.680 1.680 1.00 0.00 H new ATOM 0 HB VAL A 602 -0.995 -4.637 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.181 -3.672 -0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.089 -2.432 -0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.154 -2.576 1.216 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.132 -5.689 1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.130 -4.731 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.150 -5.933 2.421 1.00 0.00 H new ATOM 571 N LEU A 603 -2.266 -4.413 4.267 1.00 0.00 N ATOM 572 CA LEU A 603 -3.218 -5.219 5.043 1.00 0.00 C ATOM 573 C LEU A 603 -4.453 -4.424 5.515 1.00 0.00 C ATOM 574 O LEU A 603 -5.557 -4.976 5.500 1.00 0.00 O ATOM 575 CB LEU A 603 -2.513 -5.854 6.252 1.00 0.00 C ATOM 576 CG LEU A 603 -1.430 -6.906 5.948 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.969 -7.518 7.273 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.929 -8.045 5.053 1.00 0.00 C ATOM 0 H LEU A 603 -1.593 -3.914 4.849 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.583 -5.995 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.057 -5.056 6.838 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.271 -6.319 6.882 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.625 -6.397 5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.201 -8.267 7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.561 -6.736 7.913 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.817 -7.988 7.771 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.118 -8.752 4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.757 -8.557 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.268 -7.637 4.101 1.00 0.00 H new ATOM 590 N CYS A 604 -4.283 -3.155 5.922 1.00 0.00 N ATOM 591 CA CYS A 604 -5.349 -2.311 6.493 1.00 0.00 C ATOM 592 C CYS A 604 -5.658 -1.010 5.714 1.00 0.00 C ATOM 593 O CYS A 604 -6.582 -0.274 6.074 1.00 0.00 O ATOM 594 CB CYS A 604 -5.111 -2.094 7.999 1.00 0.00 C ATOM 595 SG CYS A 604 -3.571 -1.230 8.417 1.00 0.00 S ATOM 0 H CYS A 604 -3.384 -2.677 5.863 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.276 -2.871 6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -5.949 -1.528 8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.111 -3.065 8.495 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.589 -1.737 7.732 1.00 0.00 H new ATOM 600 N LEU A 605 -4.938 -0.761 4.614 1.00 0.00 N ATOM 601 CA LEU A 605 -5.150 0.344 3.661 1.00 0.00 C ATOM 602 C LEU A 605 -5.143 1.748 4.306 1.00 0.00 C ATOM 603 O LEU A 605 -5.804 2.677 3.834 1.00 0.00 O ATOM 604 CB LEU A 605 -6.376 0.052 2.765 1.00 0.00 C ATOM 605 CG LEU A 605 -6.184 -1.111 1.772 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.501 -1.383 1.044 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.122 -0.794 0.715 1.00 0.00 C ATOM 0 H LEU A 605 -4.151 -1.353 4.347 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.279 0.384 3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.231 -0.170 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.623 0.954 2.205 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.861 -1.977 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.365 -2.205 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.270 -1.649 1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.808 -0.489 0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.020 -1.641 0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.423 0.089 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.167 -0.604 1.205 1.00 0.00 H new ATOM 619 N CYS A 606 -4.360 1.905 5.373 1.00 0.00 N ATOM 620 CA CYS A 606 -4.074 3.181 6.035 1.00 0.00 C ATOM 621 C CYS A 606 -2.607 3.581 5.807 1.00 0.00 C ATOM 622 O CYS A 606 -1.824 2.804 5.250 1.00 0.00 O ATOM 623 CB CYS A 606 -4.427 3.054 7.527 1.00 0.00 C ATOM 624 SG CYS A 606 -6.205 2.725 7.718 1.00 0.00 S ATOM 0 H CYS A 606 -3.889 1.118 5.818 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.683 3.978 5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.849 2.248 7.979 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.160 3.971 8.052 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.504 1.603 7.134 1.00 0.00 H new ATOM 630 N ALA A 607 -2.219 4.784 6.241 1.00 0.00 N ATOM 631 CA ALA A 607 -0.834 5.254 6.155 1.00 0.00 C ATOM 632 C ALA A 607 0.138 4.236 6.788 1.00 0.00 C ATOM 633 O ALA A 607 -0.120 3.699 7.871 1.00 0.00 O ATOM 634 CB ALA A 607 -0.728 6.635 6.811 1.00 0.00 C ATOM 0 H ALA A 607 -2.857 5.459 6.662 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.546 5.347 5.108 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.301 6.989 6.749 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.384 7.335 6.294 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.026 6.565 7.857 1.00 0.00 H new ATOM 640 N TYR A 608 1.237 3.945 6.088 1.00 0.00 N ATOM 641 CA TYR A 608 2.157 2.853 6.411 1.00 0.00 C ATOM 642 C TYR A 608 2.729 2.936 7.836 1.00 0.00 C ATOM 643 O TYR A 608 3.188 3.994 8.278 1.00 0.00 O ATOM 644 CB TYR A 608 3.278 2.839 5.373 1.00 0.00 C ATOM 645 CG TYR A 608 4.272 1.709 5.534 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.886 0.391 5.226 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.596 1.984 5.931 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.843 -0.638 5.229 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.556 0.955 5.938 1.00 0.00 C ATOM 650 CZ TYR A 608 6.187 -0.347 5.538 1.00 0.00 C ATOM 651 OH TYR A 608 7.147 -1.285 5.333 1.00 0.00 O ATOM 0 H TYR A 608 1.518 4.474 5.262 1.00 0.00 H new ATOM 0 HA TYR A 608 1.594 1.920 6.380 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.834 2.776 4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.814 3.787 5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.856 0.171 4.988 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.874 2.984 6.230 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.549 -1.650 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.570 1.161 6.248 1.00 0.00 H new ATOM 0 HH TYR A 608 6.738 -2.098 4.971 1.00 0.00 H new ATOM 661 N HIS A 609 2.716 1.797 8.539 1.00 0.00 N ATOM 662 CA HIS A 609 3.095 1.682 9.954 1.00 0.00 C ATOM 663 C HIS A 609 4.180 0.618 10.232 1.00 0.00 C ATOM 664 O HIS A 609 4.333 0.153 11.364 1.00 0.00 O ATOM 665 CB HIS A 609 1.820 1.533 10.803 1.00 0.00 C ATOM 666 CG HIS A 609 1.026 0.281 10.526 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.348 -0.984 10.949 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.160 0.188 9.847 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.385 -1.824 10.555 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.565 -1.163 9.850 1.00 0.00 N ATOM 0 H HIS A 609 2.434 0.906 8.129 1.00 0.00 H new ATOM 0 HA HIS A 609 3.595 2.603 10.255 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.097 1.546 11.857 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.181 2.399 10.631 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.693 1.008 9.388 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.367 -2.882 10.769 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.397 -1.559 9.414 1.00 0.00 H new