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 156:sc= 1.48 USER MOD Set 1.2: A 604 CYS SG : rot -48:sc= 1.46 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.961 K(o=3.9,f=-2!) USER MOD Set 2.1: A 573 CYS SG : rot -140:sc= 1.83 USER MOD Set 2.2: A 576 CYS SG : rot -113:sc= 2.61 USER MOD Set 2.3: A 578 SER OG : rot 80:sc= 1.48 USER MOD Set 2.4: A 591 CYS SG : rot 121:sc= 1.13 USER MOD Set 2.5: A 596 CYS SG : rot -129:sc= 1.38 USER MOD Single : A 571 LYS NZ :NH3+ -177:sc= 1.09 (180deg=1.09) USER MOD Single : A 577 GLN : amide:sc= 0.975 K(o=0.97,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 K(o=0,f=-0.61) USER MOD Single : A 585 HIS : no HD1:sc= 0.235 K(o=0.24,f=-2.7!) 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 -36:sc= 0.0913 USER MOD Single : A 606 CYS SG : rot 59:sc= 0.113 USER MOD Single : A 608 TYR OH : rot 3:sc= 0.0129 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.718 -6.100 -8.067 1.00 0.00 N ATOM 53 CA LEU A 570 -0.598 -4.665 -7.794 1.00 0.00 C ATOM 54 C LEU A 570 -1.924 -4.171 -7.195 1.00 0.00 C ATOM 55 O LEU A 570 -2.991 -4.433 -7.760 1.00 0.00 O ATOM 56 CB LEU A 570 -0.267 -3.880 -9.079 1.00 0.00 C ATOM 57 CG LEU A 570 1.115 -4.178 -9.688 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.255 -3.460 -11.018 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.267 -3.692 -8.812 1.00 0.00 C ATOM 0 HA LEU A 570 0.218 -4.499 -7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.031 -4.097 -9.826 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.329 -2.814 -8.861 1.00 0.00 H new ATOM 0 HG LEU A 570 1.171 -5.262 -9.791 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.235 -3.674 -11.445 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.478 -3.804 -11.701 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.153 -2.386 -10.864 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.216 -3.930 -9.293 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.190 -2.613 -8.675 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.219 -4.185 -7.841 1.00 0.00 H new ATOM 71 N LYS A 571 -1.869 -3.467 -6.059 1.00 0.00 N ATOM 72 CA LYS A 571 -3.061 -2.949 -5.361 1.00 0.00 C ATOM 73 C LYS A 571 -3.400 -1.507 -5.783 1.00 0.00 C ATOM 74 O LYS A 571 -2.488 -0.738 -6.106 1.00 0.00 O ATOM 75 CB LYS A 571 -2.923 -3.062 -3.831 1.00 0.00 C ATOM 76 CG LYS A 571 -2.592 -4.486 -3.353 1.00 0.00 C ATOM 77 CD LYS A 571 -3.004 -4.694 -1.887 1.00 0.00 C ATOM 78 CE LYS A 571 -2.576 -6.088 -1.411 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.312 -6.512 -0.190 1.00 0.00 N ATOM 0 H LYS A 571 -0.992 -3.237 -5.591 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.896 -3.580 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.141 -2.382 -3.493 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.853 -2.737 -3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.105 -5.212 -3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.523 -4.669 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.544 -3.930 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.083 -4.582 -1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.749 -6.812 -2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.505 -6.088 -1.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -2.956 -7.437 0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.168 -5.810 0.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.327 -6.587 -0.405 1.00 0.00 H new ATOM 93 N PRO A 572 -4.685 -1.111 -5.751 1.00 0.00 N ATOM 94 CA PRO A 572 -5.096 0.272 -5.950 1.00 0.00 C ATOM 95 C PRO A 572 -4.734 1.144 -4.740 1.00 0.00 C ATOM 96 O PRO A 572 -4.935 0.758 -3.585 1.00 0.00 O ATOM 97 CB PRO A 572 -6.609 0.227 -6.173 1.00 0.00 C ATOM 98 CG PRO A 572 -7.050 -1.022 -5.405 1.00 0.00 C ATOM 99 CD PRO A 572 -5.840 -1.955 -5.490 1.00 0.00 C ATOM 0 HA PRO A 572 -4.582 0.720 -6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.097 1.124 -5.793 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.856 0.154 -7.232 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.301 -0.787 -4.371 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.935 -1.474 -5.853 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.712 -2.510 -4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -5.971 -2.689 -6.285 1.00 0.00 H new ATOM 107 N CYS A 573 -4.254 2.351 -5.022 1.00 0.00 N ATOM 108 CA CYS A 573 -4.011 3.414 -4.055 1.00 0.00 C ATOM 109 C CYS A 573 -5.297 3.796 -3.286 1.00 0.00 C ATOM 110 O CYS A 573 -6.344 4.030 -3.902 1.00 0.00 O ATOM 111 CB CYS A 573 -3.437 4.566 -4.876 1.00 0.00 C ATOM 112 SG CYS A 573 -3.347 6.203 -4.050 1.00 0.00 S ATOM 0 H CYS A 573 -4.013 2.626 -5.974 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.318 3.111 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.432 4.290 -5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.038 4.673 -5.779 1.00 0.00 H new ATOM 0 HG CYS A 573 -3.675 7.134 -4.896 1.00 0.00 H new ATOM 117 N PRO A 574 -5.248 3.899 -1.948 1.00 0.00 N ATOM 118 CA PRO A 574 -6.394 4.242 -1.098 1.00 0.00 C ATOM 119 C PRO A 574 -6.923 5.673 -1.312 1.00 0.00 C ATOM 120 O PRO A 574 -7.996 6.002 -0.800 1.00 0.00 O ATOM 121 CB PRO A 574 -5.897 4.018 0.338 1.00 0.00 C ATOM 122 CG PRO A 574 -4.400 4.230 0.218 1.00 0.00 C ATOM 123 CD PRO A 574 -4.066 3.670 -1.144 1.00 0.00 C ATOM 0 HA PRO A 574 -7.255 3.620 -1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.350 4.722 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.135 3.016 0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.138 5.285 0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.858 3.711 1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.196 4.168 -1.572 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.829 2.608 -1.086 1.00 0.00 H new ATOM 131 N ARG A 575 -6.204 6.523 -2.066 1.00 0.00 N ATOM 132 CA ARG A 575 -6.581 7.919 -2.355 1.00 0.00 C ATOM 133 C ARG A 575 -7.118 8.138 -3.769 1.00 0.00 C ATOM 134 O ARG A 575 -8.132 8.824 -3.920 1.00 0.00 O ATOM 135 CB ARG A 575 -5.375 8.831 -2.106 1.00 0.00 C ATOM 136 CG ARG A 575 -5.012 8.885 -0.616 1.00 0.00 C ATOM 137 CD ARG A 575 -3.961 9.964 -0.342 1.00 0.00 C ATOM 138 NE ARG A 575 -3.720 10.099 1.106 1.00 0.00 N ATOM 139 CZ ARG A 575 -4.329 10.913 1.951 1.00 0.00 C ATOM 140 NH1 ARG A 575 -5.247 11.757 1.572 1.00 0.00 N ATOM 141 NH2 ARG A 575 -4.026 10.892 3.217 1.00 0.00 N ATOM 0 H ARG A 575 -5.323 6.252 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.402 8.166 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.520 8.470 -2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.597 9.836 -2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.907 9.088 -0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.633 7.914 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -3.030 9.709 -0.849 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.296 10.917 -0.751 1.00 0.00 H new ATOM 0 HE ARG A 575 -3.000 9.494 1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -5.520 11.807 0.591 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -5.692 12.368 2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -3.316 10.246 3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -4.499 11.522 3.865 1.00 0.00 H new ATOM 155 N CYS A 576 -6.455 7.571 -4.782 1.00 0.00 N ATOM 156 CA CYS A 576 -6.764 7.806 -6.201 1.00 0.00 C ATOM 157 C CYS A 576 -7.023 6.528 -7.028 1.00 0.00 C ATOM 158 O CYS A 576 -7.372 6.613 -8.209 1.00 0.00 O ATOM 159 CB CYS A 576 -5.692 8.730 -6.799 1.00 0.00 C ATOM 160 SG CYS A 576 -4.119 7.886 -7.081 1.00 0.00 S ATOM 0 H CYS A 576 -5.677 6.926 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.729 8.310 -6.253 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.055 9.137 -7.743 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.531 9.574 -6.128 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.219 8.366 -6.275 1.00 0.00 H new ATOM 165 N GLN A 577 -6.907 5.349 -6.401 1.00 0.00 N ATOM 166 CA GLN A 577 -7.126 4.022 -7.000 1.00 0.00 C ATOM 167 C GLN A 577 -6.184 3.684 -8.177 1.00 0.00 C ATOM 168 O GLN A 577 -6.402 2.696 -8.883 1.00 0.00 O ATOM 169 CB GLN A 577 -8.621 3.788 -7.313 1.00 0.00 C ATOM 170 CG GLN A 577 -9.584 3.959 -6.122 1.00 0.00 C ATOM 171 CD GLN A 577 -9.645 2.735 -5.207 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.493 1.864 -5.351 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.765 2.603 -4.237 1.00 0.00 N ATOM 0 H GLN A 577 -6.646 5.290 -5.417 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.840 3.296 -6.238 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.921 4.478 -8.102 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.737 2.779 -7.710 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.275 4.825 -5.537 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.584 4.170 -6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.049 3.316 -4.098 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.799 1.788 -3.625 1.00 0.00 H new ATOM 182 N SER A 578 -5.104 4.452 -8.366 1.00 0.00 N ATOM 183 CA SER A 578 -4.029 4.137 -9.319 1.00 0.00 C ATOM 184 C SER A 578 -3.287 2.853 -8.901 1.00 0.00 C ATOM 185 O SER A 578 -3.178 2.597 -7.698 1.00 0.00 O ATOM 186 CB SER A 578 -3.024 5.296 -9.402 1.00 0.00 C ATOM 187 OG SER A 578 -3.658 6.509 -9.773 1.00 0.00 O ATOM 0 H SER A 578 -4.949 5.321 -7.855 1.00 0.00 H new ATOM 0 HA SER A 578 -4.486 3.984 -10.297 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.532 5.422 -8.438 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.247 5.054 -10.127 1.00 0.00 H new ATOM 0 HG SER A 578 -4.093 6.904 -8.989 1.00 0.00 H new ATOM 193 N PRO A 579 -2.747 2.044 -9.837 1.00 0.00 N ATOM 194 CA PRO A 579 -1.919 0.887 -9.503 1.00 0.00 C ATOM 195 C PRO A 579 -0.633 1.351 -8.811 1.00 0.00 C ATOM 196 O PRO A 579 0.245 1.976 -9.411 1.00 0.00 O ATOM 197 CB PRO A 579 -1.641 0.161 -10.822 1.00 0.00 C ATOM 198 CG PRO A 579 -1.746 1.284 -11.854 1.00 0.00 C ATOM 199 CD PRO A 579 -2.832 2.193 -11.278 1.00 0.00 C ATOM 0 HA PRO A 579 -2.414 0.210 -8.807 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.655 -0.303 -10.828 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.367 -0.630 -11.009 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.800 1.812 -11.971 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.021 0.902 -12.837 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.672 3.230 -11.574 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.818 1.905 -11.644 1.00 0.00 H new ATOM 207 N ALA A 580 -0.540 1.047 -7.525 1.00 0.00 N ATOM 208 CA ALA A 580 0.614 1.343 -6.688 1.00 0.00 C ATOM 209 C ALA A 580 1.703 0.269 -6.842 1.00 0.00 C ATOM 210 O ALA A 580 1.393 -0.917 -6.993 1.00 0.00 O ATOM 211 CB ALA A 580 0.125 1.470 -5.243 1.00 0.00 C ATOM 0 H ALA A 580 -1.288 0.573 -7.019 1.00 0.00 H new ATOM 0 HA ALA A 580 1.076 2.281 -6.996 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.970 1.692 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.607 2.275 -5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.337 0.533 -4.932 1.00 0.00 H new ATOM 217 N LYS A 581 2.979 0.666 -6.750 1.00 0.00 N ATOM 218 CA LYS A 581 4.133 -0.241 -6.682 1.00 0.00 C ATOM 219 C LYS A 581 4.014 -1.086 -5.415 1.00 0.00 C ATOM 220 O LYS A 581 4.172 -0.579 -4.301 1.00 0.00 O ATOM 221 CB LYS A 581 5.446 0.562 -6.717 1.00 0.00 C ATOM 222 CG LYS A 581 6.662 -0.357 -6.926 1.00 0.00 C ATOM 223 CD LYS A 581 7.996 0.404 -6.961 1.00 0.00 C ATOM 224 CE LYS A 581 8.108 1.328 -8.184 1.00 0.00 C ATOM 225 NZ LYS A 581 9.437 1.992 -8.248 1.00 0.00 N ATOM 0 H LYS A 581 3.244 1.650 -6.720 1.00 0.00 H new ATOM 0 HA LYS A 581 4.145 -0.906 -7.545 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.402 1.298 -7.520 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.561 1.114 -5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.693 -1.096 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.539 -0.905 -7.860 1.00 0.00 H new ATOM 0 HD2 LYS A 581 8.099 0.995 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.819 -0.310 -6.971 1.00 0.00 H new ATOM 0 HE2 LYS A 581 7.945 0.750 -9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 581 7.324 2.084 -8.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 9.478 2.608 -9.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 9.581 2.563 -7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.183 1.270 -8.313 1.00 0.00 H new ATOM 239 N TYR A 582 3.679 -2.357 -5.596 1.00 0.00 N ATOM 240 CA TYR A 582 3.354 -3.277 -4.511 1.00 0.00 C ATOM 241 C TYR A 582 4.623 -3.918 -3.937 1.00 0.00 C ATOM 242 O TYR A 582 5.487 -4.382 -4.686 1.00 0.00 O ATOM 243 CB TYR A 582 2.367 -4.322 -5.045 1.00 0.00 C ATOM 244 CG TYR A 582 1.815 -5.314 -4.049 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.516 -4.934 -2.729 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.579 -6.632 -4.476 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.017 -5.885 -1.824 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.065 -7.586 -3.574 1.00 0.00 C ATOM 249 CZ TYR A 582 0.775 -7.209 -2.244 1.00 0.00 C ATOM 250 OH TYR A 582 0.251 -8.104 -1.363 1.00 0.00 O ATOM 0 H TYR A 582 3.624 -2.787 -6.519 1.00 0.00 H new ATOM 0 HA TYR A 582 2.887 -2.738 -3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.528 -3.795 -5.499 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.861 -4.880 -5.841 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.670 -3.913 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.792 -6.914 -5.496 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.818 -5.601 -0.801 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.894 -8.602 -3.899 1.00 0.00 H new ATOM 0 HH TYR A 582 0.142 -8.972 -1.804 1.00 0.00 H new ATOM 260 N GLN A 583 4.734 -3.944 -2.608 1.00 0.00 N ATOM 261 CA GLN A 583 5.904 -4.434 -1.876 1.00 0.00 C ATOM 262 C GLN A 583 5.474 -5.503 -0.846 1.00 0.00 C ATOM 263 O GLN A 583 5.501 -5.249 0.362 1.00 0.00 O ATOM 264 CB GLN A 583 6.652 -3.241 -1.237 1.00 0.00 C ATOM 265 CG GLN A 583 6.774 -1.974 -2.117 1.00 0.00 C ATOM 266 CD GLN A 583 7.753 -0.933 -1.577 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.382 -1.073 -0.537 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.917 0.173 -2.271 1.00 0.00 N ATOM 0 H GLN A 583 3.990 -3.615 -1.992 1.00 0.00 H new ATOM 0 HA GLN A 583 6.601 -4.921 -2.558 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.143 -2.970 -0.312 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.655 -3.569 -0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.089 -2.269 -3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.790 -1.516 -2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.402 0.310 -3.141 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.559 0.893 -1.939 1.00 0.00 H new ATOM 277 N PRO A 584 5.030 -6.701 -1.284 1.00 0.00 N ATOM 278 CA PRO A 584 4.480 -7.741 -0.402 1.00 0.00 C ATOM 279 C PRO A 584 5.483 -8.272 0.638 1.00 0.00 C ATOM 280 O PRO A 584 5.084 -8.696 1.723 1.00 0.00 O ATOM 281 CB PRO A 584 4.010 -8.860 -1.340 1.00 0.00 C ATOM 282 CG PRO A 584 4.832 -8.658 -2.611 1.00 0.00 C ATOM 283 CD PRO A 584 5.008 -7.147 -2.669 1.00 0.00 C ATOM 0 HA PRO A 584 3.671 -7.328 0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.186 -9.844 -0.905 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.941 -8.787 -1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.791 -9.174 -2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.314 -9.038 -3.491 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.932 -6.880 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.192 -6.678 -3.219 1.00 0.00 H new ATOM 291 N HIS A 585 6.784 -8.189 0.346 1.00 0.00 N ATOM 292 CA HIS A 585 7.892 -8.522 1.255 1.00 0.00 C ATOM 293 C HIS A 585 8.078 -7.514 2.404 1.00 0.00 C ATOM 294 O HIS A 585 8.669 -7.859 3.430 1.00 0.00 O ATOM 295 CB HIS A 585 9.179 -8.655 0.423 1.00 0.00 C ATOM 296 CG HIS A 585 9.624 -7.399 -0.297 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.807 -6.541 -1.047 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.913 -6.959 -0.386 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.626 -5.611 -1.567 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.894 -5.836 -1.184 1.00 0.00 N ATOM 0 H HIS A 585 7.111 -7.875 -0.568 1.00 0.00 H new ATOM 0 HA HIS A 585 7.649 -9.465 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 585 9.984 -8.980 1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.033 -9.444 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.780 -7.405 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.310 -4.798 -2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.704 -5.272 -1.440 1.00 0.00 H new ATOM 308 N LYS A 586 7.551 -6.291 2.255 1.00 0.00 N ATOM 309 CA LYS A 586 7.560 -5.206 3.260 1.00 0.00 C ATOM 310 C LYS A 586 6.158 -4.823 3.765 1.00 0.00 C ATOM 311 O LYS A 586 6.038 -4.022 4.692 1.00 0.00 O ATOM 312 CB LYS A 586 8.283 -3.982 2.666 1.00 0.00 C ATOM 313 CG LYS A 586 9.771 -4.264 2.399 1.00 0.00 C ATOM 314 CD LYS A 586 10.474 -3.016 1.848 1.00 0.00 C ATOM 315 CE LYS A 586 11.957 -3.268 1.535 1.00 0.00 C ATOM 316 NZ LYS A 586 12.776 -3.459 2.762 1.00 0.00 N ATOM 0 H LYS A 586 7.084 -6.013 1.392 1.00 0.00 H new ATOM 0 HA LYS A 586 8.093 -5.574 4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.797 -3.690 1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.191 -3.139 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.256 -4.582 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.868 -5.085 1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 586 9.965 -2.686 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.391 -2.206 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.046 -4.151 0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.353 -2.427 0.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.767 -3.625 2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.715 -2.607 3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.419 -4.278 3.294 1.00 0.00 H new ATOM 330 N LYS A 587 5.102 -5.384 3.159 1.00 0.00 N ATOM 331 CA LYS A 587 3.685 -5.000 3.327 1.00 0.00 C ATOM 332 C LYS A 587 3.445 -3.493 3.121 1.00 0.00 C ATOM 333 O LYS A 587 2.710 -2.846 3.868 1.00 0.00 O ATOM 334 CB LYS A 587 3.106 -5.594 4.627 1.00 0.00 C ATOM 335 CG LYS A 587 2.829 -7.093 4.443 1.00 0.00 C ATOM 336 CD LYS A 587 2.251 -7.718 5.718 1.00 0.00 C ATOM 337 CE LYS A 587 1.630 -9.097 5.446 1.00 0.00 C ATOM 338 NZ LYS A 587 2.641 -10.104 5.019 1.00 0.00 N ATOM 0 H LYS A 587 5.214 -6.158 2.504 1.00 0.00 H new ATOM 0 HA LYS A 587 3.106 -5.451 2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.806 -5.444 5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.185 -5.076 4.894 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.132 -7.237 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 587 3.753 -7.604 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.039 -7.815 6.465 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.494 -7.055 6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.128 -9.450 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 587 0.867 -9.002 4.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.172 -11.016 4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.103 -9.783 4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.356 -10.217 5.766 1.00 0.00 H new ATOM 352 N ARG A 588 4.063 -2.951 2.067 1.00 0.00 N ATOM 353 CA ARG A 588 4.033 -1.529 1.681 1.00 0.00 C ATOM 354 C ARG A 588 3.483 -1.361 0.264 1.00 0.00 C ATOM 355 O ARG A 588 3.640 -2.249 -0.575 1.00 0.00 O ATOM 356 CB ARG A 588 5.452 -0.954 1.852 1.00 0.00 C ATOM 357 CG ARG A 588 5.531 0.575 1.839 1.00 0.00 C ATOM 358 CD ARG A 588 6.980 1.032 2.035 1.00 0.00 C ATOM 359 NE ARG A 588 7.062 2.488 2.223 1.00 0.00 N ATOM 360 CZ ARG A 588 8.159 3.210 2.321 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.347 2.704 2.133 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.085 4.471 2.621 1.00 0.00 N ATOM 0 H ARG A 588 4.624 -3.514 1.428 1.00 0.00 H new ATOM 0 HA ARG A 588 3.356 -0.968 2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.865 -1.317 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.085 -1.343 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.146 0.958 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.903 0.986 2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.409 0.527 2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.575 0.741 1.169 1.00 0.00 H new ATOM 0 HE ARG A 588 6.177 2.991 2.284 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.450 1.716 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.173 3.296 2.218 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.176 4.905 2.781 1.00 0.00 H new ATOM 0 HH22 ARG A 588 8.936 5.028 2.696 1.00 0.00 H new ATOM 376 N GLY A 589 2.847 -0.231 -0.014 1.00 0.00 N ATOM 377 CA GLY A 589 2.390 0.146 -1.352 1.00 0.00 C ATOM 378 C GLY A 589 2.633 1.633 -1.613 1.00 0.00 C ATOM 379 O GLY A 589 2.297 2.465 -0.767 1.00 0.00 O ATOM 0 H GLY A 589 2.628 0.467 0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.913 -0.449 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.328 -0.076 -1.454 1.00 0.00 H new ATOM 383 N LEU A 590 3.240 1.963 -2.762 1.00 0.00 N ATOM 384 CA LEU A 590 3.559 3.341 -3.166 1.00 0.00 C ATOM 385 C LEU A 590 2.842 3.745 -4.457 1.00 0.00 C ATOM 386 O LEU A 590 3.058 3.127 -5.499 1.00 0.00 O ATOM 387 CB LEU A 590 5.079 3.531 -3.331 1.00 0.00 C ATOM 388 CG LEU A 590 5.910 3.408 -2.044 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.362 3.792 -2.329 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.369 4.311 -0.941 1.00 0.00 C ATOM 0 H LEU A 590 3.529 1.267 -3.450 1.00 0.00 H new ATOM 0 HA LEU A 590 3.203 3.991 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.443 2.795 -4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.259 4.515 -3.765 1.00 0.00 H new ATOM 0 HG LEU A 590 5.849 2.373 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.948 3.704 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.772 3.126 -3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.403 4.820 -2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 590 5.981 4.198 -0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.399 5.349 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.340 4.032 -0.715 1.00 0.00 H new ATOM 402 N CYS A 591 2.023 4.795 -4.408 1.00 0.00 N ATOM 403 CA CYS A 591 1.262 5.270 -5.563 1.00 0.00 C ATOM 404 C CYS A 591 2.177 5.664 -6.744 1.00 0.00 C ATOM 405 O CYS A 591 3.203 6.330 -6.566 1.00 0.00 O ATOM 406 CB CYS A 591 0.388 6.440 -5.119 1.00 0.00 C ATOM 407 SG CYS A 591 -0.788 6.834 -6.435 1.00 0.00 S ATOM 0 H CYS A 591 1.868 5.343 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 591 0.634 4.459 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.145 6.185 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.008 7.309 -4.896 1.00 0.00 H new ATOM 0 HG CYS A 591 -2.001 6.724 -5.980 1.00 0.00 H new ATOM 412 N SER A 592 1.785 5.265 -7.959 1.00 0.00 N ATOM 413 CA SER A 592 2.517 5.563 -9.201 1.00 0.00 C ATOM 414 C SER A 592 2.170 6.943 -9.795 1.00 0.00 C ATOM 415 O SER A 592 2.853 7.408 -10.713 1.00 0.00 O ATOM 416 CB SER A 592 2.272 4.438 -10.217 1.00 0.00 C ATOM 417 OG SER A 592 3.207 4.483 -11.285 1.00 0.00 O ATOM 0 H SER A 592 0.938 4.718 -8.112 1.00 0.00 H new ATOM 0 HA SER A 592 3.578 5.611 -8.956 1.00 0.00 H new ATOM 0 HB2 SER A 592 2.339 3.473 -9.715 1.00 0.00 H new ATOM 0 HB3 SER A 592 1.261 4.521 -10.615 1.00 0.00 H new ATOM 0 HG SER A 592 3.416 5.417 -11.498 1.00 0.00 H new ATOM 423 N ARG A 593 1.129 7.620 -9.286 1.00 0.00 N ATOM 424 CA ARG A 593 0.693 8.949 -9.732 1.00 0.00 C ATOM 425 C ARG A 593 1.488 10.045 -9.014 1.00 0.00 C ATOM 426 O ARG A 593 1.426 10.168 -7.792 1.00 0.00 O ATOM 427 CB ARG A 593 -0.831 9.036 -9.533 1.00 0.00 C ATOM 428 CG ARG A 593 -1.411 10.435 -9.760 1.00 0.00 C ATOM 429 CD ARG A 593 -2.933 10.355 -9.919 1.00 0.00 C ATOM 430 NE ARG A 593 -3.548 11.697 -9.887 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.238 12.232 -8.896 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.509 11.581 -7.800 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.676 13.455 -8.987 1.00 0.00 N ATOM 0 H ARG A 593 0.553 7.246 -8.532 1.00 0.00 H new ATOM 0 HA ARG A 593 0.898 9.106 -10.791 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.316 8.338 -10.215 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.074 8.713 -8.521 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.159 11.082 -8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -0.968 10.881 -10.650 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.177 9.863 -10.861 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.352 9.742 -9.121 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.427 12.273 -10.720 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.185 10.621 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.045 12.032 -7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.487 14.003 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.209 13.864 -8.219 1.00 0.00 H new ATOM 447 N LEU A 594 2.208 10.872 -9.776 1.00 0.00 N ATOM 448 CA LEU A 594 3.137 11.885 -9.240 1.00 0.00 C ATOM 449 C LEU A 594 2.433 13.039 -8.498 1.00 0.00 C ATOM 450 O LEU A 594 3.021 13.644 -7.600 1.00 0.00 O ATOM 451 CB LEU A 594 4.018 12.428 -10.384 1.00 0.00 C ATOM 452 CG LEU A 594 4.894 11.380 -11.103 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.701 12.062 -12.209 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.873 10.676 -10.160 1.00 0.00 C ATOM 0 H LEU A 594 2.166 10.861 -10.795 1.00 0.00 H new ATOM 0 HA LEU A 594 3.755 11.389 -8.492 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.372 12.904 -11.122 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.668 13.205 -9.981 1.00 0.00 H new ATOM 0 HG LEU A 594 4.216 10.629 -11.508 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.320 11.322 -12.717 1.00 0.00 H new ATOM 0 HD12 LEU A 594 5.020 12.520 -12.927 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.339 12.831 -11.773 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.462 9.951 -10.722 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.538 11.413 -9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.317 10.162 -9.376 1.00 0.00 H new ATOM 466 N ALA A 595 1.165 13.311 -8.825 1.00 0.00 N ATOM 467 CA ALA A 595 0.312 14.274 -8.118 1.00 0.00 C ATOM 468 C ALA A 595 -0.229 13.757 -6.760 1.00 0.00 C ATOM 469 O ALA A 595 -0.830 14.525 -6.004 1.00 0.00 O ATOM 470 CB ALA A 595 -0.828 14.668 -9.067 1.00 0.00 C ATOM 0 H ALA A 595 0.692 12.857 -9.607 1.00 0.00 H new ATOM 0 HA ALA A 595 0.916 15.141 -7.853 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.483 15.385 -8.571 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.412 15.119 -9.968 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.400 13.780 -9.337 1.00 0.00 H new ATOM 476 N CYS A 596 -0.026 12.467 -6.460 1.00 0.00 N ATOM 477 CA CYS A 596 -0.556 11.747 -5.301 1.00 0.00 C ATOM 478 C CYS A 596 0.582 11.260 -4.379 1.00 0.00 C ATOM 479 O CYS A 596 0.727 11.754 -3.256 1.00 0.00 O ATOM 480 CB CYS A 596 -1.419 10.624 -5.882 1.00 0.00 C ATOM 481 SG CYS A 596 -2.177 9.553 -4.612 1.00 0.00 S ATOM 0 H CYS A 596 0.545 11.867 -7.055 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.162 12.378 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.208 11.062 -6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -0.806 10.011 -6.543 1.00 0.00 H new ATOM 0 HG CYS A 596 -1.932 8.307 -4.893 1.00 0.00 H new ATOM 486 N GLY A 597 1.435 10.358 -4.883 1.00 0.00 N ATOM 487 CA GLY A 597 2.679 9.913 -4.236 1.00 0.00 C ATOM 488 C GLY A 597 2.495 9.399 -2.799 1.00 0.00 C ATOM 489 O GLY A 597 3.218 9.825 -1.893 1.00 0.00 O ATOM 0 H GLY A 597 1.274 9.903 -5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.125 9.122 -4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.386 10.742 -4.225 1.00 0.00 H new ATOM 493 N PHE A 598 1.502 8.535 -2.574 1.00 0.00 N ATOM 494 CA PHE A 598 1.046 8.105 -1.252 1.00 0.00 C ATOM 495 C PHE A 598 1.715 6.801 -0.810 1.00 0.00 C ATOM 496 O PHE A 598 2.093 5.976 -1.641 1.00 0.00 O ATOM 497 CB PHE A 598 -0.491 8.019 -1.221 1.00 0.00 C ATOM 498 CG PHE A 598 -1.054 7.818 0.180 1.00 0.00 C ATOM 499 CD1 PHE A 598 -0.784 8.749 1.206 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.836 6.687 0.469 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.310 8.560 2.501 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.373 6.512 1.759 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.131 7.449 2.767 1.00 0.00 C ATOM 0 H PHE A 598 0.976 8.102 -3.333 1.00 0.00 H new ATOM 0 HA PHE A 598 1.351 8.856 -0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.908 8.932 -1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.815 7.195 -1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.170 9.613 0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -2.025 5.951 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.083 9.266 3.286 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.979 5.644 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.572 7.321 3.745 1.00 0.00 H new ATOM 513 N ASP A 599 1.852 6.626 0.505 1.00 0.00 N ATOM 514 CA ASP A 599 2.577 5.529 1.147 1.00 0.00 C ATOM 515 C ASP A 599 1.669 4.824 2.162 1.00 0.00 C ATOM 516 O ASP A 599 1.368 5.376 3.226 1.00 0.00 O ATOM 517 CB ASP A 599 3.843 6.117 1.791 1.00 0.00 C ATOM 518 CG ASP A 599 4.723 5.085 2.506 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.604 3.867 2.250 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.609 5.504 3.286 1.00 0.00 O ATOM 0 H ASP A 599 1.443 7.272 1.180 1.00 0.00 H new ATOM 0 HA ASP A 599 2.875 4.771 0.423 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.434 6.609 1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.550 6.885 2.506 1.00 0.00 H new ATOM 525 N PHE A 600 1.199 3.622 1.815 1.00 0.00 N ATOM 526 CA PHE A 600 0.149 2.918 2.552 1.00 0.00 C ATOM 527 C PHE A 600 0.489 1.479 2.958 1.00 0.00 C ATOM 528 O PHE A 600 1.308 0.792 2.338 1.00 0.00 O ATOM 529 CB PHE A 600 -1.165 2.993 1.767 1.00 0.00 C ATOM 530 CG PHE A 600 -1.198 2.265 0.439 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.819 2.929 -0.742 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.683 0.945 0.374 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.938 2.277 -1.982 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.804 0.294 -0.865 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.438 0.963 -2.046 1.00 0.00 C ATOM 0 H PHE A 600 1.542 3.106 1.005 1.00 0.00 H new ATOM 0 HA PHE A 600 0.045 3.436 3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.962 2.594 2.395 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.396 4.043 1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.437 3.938 -0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.963 0.430 1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.645 2.786 -2.888 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.177 -0.718 -0.910 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.540 0.469 -3.001 1.00 0.00 H new ATOM 545 N CYS A 601 -0.195 1.033 4.012 1.00 0.00 N ATOM 546 CA CYS A 601 -0.225 -0.339 4.494 1.00 0.00 C ATOM 547 C CYS A 601 -1.162 -1.191 3.623 1.00 0.00 C ATOM 548 O CYS A 601 -2.338 -0.865 3.436 1.00 0.00 O ATOM 549 CB CYS A 601 -0.693 -0.287 5.946 1.00 0.00 C ATOM 550 SG CYS A 601 -0.848 -1.975 6.634 1.00 0.00 S ATOM 0 H CYS A 601 -0.771 1.655 4.579 1.00 0.00 H new ATOM 0 HA CYS A 601 0.759 -0.804 4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.014 0.290 6.541 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.653 0.226 6.006 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.731 -1.929 7.928 1.00 0.00 H new ATOM 555 N VAL A 602 -0.648 -2.303 3.099 1.00 0.00 N ATOM 556 CA VAL A 602 -1.374 -3.163 2.144 1.00 0.00 C ATOM 557 C VAL A 602 -2.389 -4.107 2.801 1.00 0.00 C ATOM 558 O VAL A 602 -3.098 -4.816 2.086 1.00 0.00 O ATOM 559 CB VAL A 602 -0.404 -3.926 1.223 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.495 -2.947 0.459 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.444 -4.943 1.991 1.00 0.00 C ATOM 0 H VAL A 602 0.288 -2.641 3.321 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.966 -2.484 1.530 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.010 -4.484 0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.174 -3.504 -0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.122 -2.285 -0.148 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.073 -2.355 1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.112 -5.456 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.033 -4.427 2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.209 -5.671 2.472 1.00 0.00 H new ATOM 571 N LEU A 603 -2.476 -4.124 4.138 1.00 0.00 N ATOM 572 CA LEU A 603 -3.459 -4.915 4.890 1.00 0.00 C ATOM 573 C LEU A 603 -4.697 -4.107 5.318 1.00 0.00 C ATOM 574 O LEU A 603 -5.797 -4.665 5.322 1.00 0.00 O ATOM 575 CB LEU A 603 -2.796 -5.539 6.129 1.00 0.00 C ATOM 576 CG LEU A 603 -1.707 -6.597 5.872 1.00 0.00 C ATOM 577 CD1 LEU A 603 -1.277 -7.185 7.217 1.00 0.00 C ATOM 578 CD2 LEU A 603 -2.190 -7.748 4.986 1.00 0.00 C ATOM 0 H LEU A 603 -1.855 -3.580 4.737 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.810 -5.694 4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -2.357 -4.736 6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.576 -5.995 6.739 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.886 -6.100 5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.505 -7.937 7.055 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.883 -6.391 7.852 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -2.136 -7.646 7.704 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -1.378 -8.461 4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -3.031 -8.248 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.505 -7.355 4.019 1.00 0.00 H new ATOM 590 N CYS A 604 -4.535 -2.829 5.690 1.00 0.00 N ATOM 591 CA CYS A 604 -5.608 -1.973 6.227 1.00 0.00 C ATOM 592 C CYS A 604 -5.884 -0.679 5.428 1.00 0.00 C ATOM 593 O CYS A 604 -6.820 0.061 5.748 1.00 0.00 O ATOM 594 CB CYS A 604 -5.387 -1.732 7.729 1.00 0.00 C ATOM 595 SG CYS A 604 -3.860 -0.840 8.141 1.00 0.00 S ATOM 0 H CYS A 604 -3.637 -2.350 5.625 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.538 -2.527 6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.236 -1.172 8.121 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.378 -2.695 8.240 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.859 -1.380 7.512 1.00 0.00 H new ATOM 600 N LEU A 605 -5.119 -0.437 4.357 1.00 0.00 N ATOM 601 CA LEU A 605 -5.287 0.673 3.401 1.00 0.00 C ATOM 602 C LEU A 605 -5.268 2.077 4.044 1.00 0.00 C ATOM 603 O LEU A 605 -5.845 3.033 3.520 1.00 0.00 O ATOM 604 CB LEU A 605 -6.496 0.397 2.476 1.00 0.00 C ATOM 605 CG LEU A 605 -6.306 -0.780 1.502 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.598 -1.003 0.714 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.181 -0.521 0.495 1.00 0.00 C ATOM 0 H LEU A 605 -4.328 -1.035 4.119 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.400 0.703 2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.372 0.201 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.708 1.297 1.899 1.00 0.00 H new ATOM 0 HG LEU A 605 -6.047 -1.653 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.464 -1.836 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.411 -1.230 1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.841 -0.102 0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.084 -1.378 -0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.414 0.368 -0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.243 -0.368 1.029 1.00 0.00 H new ATOM 619 N CYS A 606 -4.560 2.208 5.168 1.00 0.00 N ATOM 620 CA CYS A 606 -4.251 3.474 5.837 1.00 0.00 C ATOM 621 C CYS A 606 -2.786 3.869 5.585 1.00 0.00 C ATOM 622 O CYS A 606 -2.017 3.097 5.004 1.00 0.00 O ATOM 623 CB CYS A 606 -4.572 3.331 7.334 1.00 0.00 C ATOM 624 SG CYS A 606 -6.347 3.010 7.575 1.00 0.00 S ATOM 0 H CYS A 606 -4.170 1.402 5.657 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.863 4.279 5.431 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.987 2.516 7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.285 4.240 7.862 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.682 1.925 6.941 1.00 0.00 H new ATOM 630 N ALA A 607 -2.382 5.062 6.036 1.00 0.00 N ATOM 631 CA ALA A 607 -0.991 5.513 5.955 1.00 0.00 C ATOM 632 C ALA A 607 -0.033 4.476 6.582 1.00 0.00 C ATOM 633 O ALA A 607 -0.308 3.918 7.650 1.00 0.00 O ATOM 634 CB ALA A 607 -0.865 6.886 6.624 1.00 0.00 C ATOM 0 H ALA A 607 -3.011 5.740 6.467 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.703 5.610 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.169 7.225 6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.511 7.600 6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.164 6.810 7.670 1.00 0.00 H new ATOM 640 N TYR A 608 1.074 4.195 5.893 1.00 0.00 N ATOM 641 CA TYR A 608 1.983 3.093 6.207 1.00 0.00 C ATOM 642 C TYR A 608 2.569 3.174 7.627 1.00 0.00 C ATOM 643 O TYR A 608 3.063 4.222 8.054 1.00 0.00 O ATOM 644 CB TYR A 608 3.088 3.070 5.150 1.00 0.00 C ATOM 645 CG TYR A 608 4.142 1.996 5.318 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.781 0.632 5.331 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.498 2.368 5.375 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.781 -0.359 5.351 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.499 1.382 5.375 1.00 0.00 C ATOM 650 CZ TYR A 608 6.140 0.018 5.327 1.00 0.00 C ATOM 651 OH TYR A 608 7.108 -0.920 5.161 1.00 0.00 O ATOM 0 H TYR A 608 1.370 4.740 5.083 1.00 0.00 H new ATOM 0 HA TYR A 608 1.416 2.162 6.187 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.625 2.947 4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.583 4.041 5.149 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.739 0.348 5.326 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.770 3.412 5.419 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.509 -1.404 5.385 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.540 1.667 5.412 1.00 0.00 H new ATOM 0 HH TYR A 608 6.693 -1.798 5.031 1.00 0.00 H new ATOM 661 N HIS A 609 2.520 2.047 8.346 1.00 0.00 N ATOM 662 CA HIS A 609 2.912 1.932 9.757 1.00 0.00 C ATOM 663 C HIS A 609 3.970 0.840 10.031 1.00 0.00 C ATOM 664 O HIS A 609 4.136 0.392 11.168 1.00 0.00 O ATOM 665 CB HIS A 609 1.644 1.826 10.623 1.00 0.00 C ATOM 666 CG HIS A 609 0.795 0.604 10.361 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.061 -0.669 10.801 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.403 0.556 9.696 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.052 -1.466 10.434 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.874 -0.774 9.726 1.00 0.00 N ATOM 0 H HIS A 609 2.197 1.163 7.952 1.00 0.00 H new ATOM 0 HA HIS A 609 3.441 2.841 10.044 1.00 0.00 H new ATOM 0 HB2 HIS A 609 1.937 1.828 11.673 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.035 2.715 10.460 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.901 1.393 9.229 1.00 0.00 H new ATOM 0 HE1 HIS A 609 -0.016 -2.518 10.670 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.729 -1.137 9.305 1.00 0.00 H new