USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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 154:sc= 1.49 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= 0.866 K(o=3.8,f=-1.5) USER MOD Set 2.1: A 573 CYS SG : rot 160:sc= 1.53 USER MOD Set 2.2: A 576 CYS SG : rot -46:sc= 2.84 USER MOD Set 2.3: A 578 SER OG : rot 102:sc= 1.36 USER MOD Set 2.4: A 591 CYS SG : rot -180:sc= 1.43 USER MOD Set 2.5: A 596 CYS SG : rot 170:sc= 1.5 USER MOD Single : A 571 LYS NZ :NH3+ 178:sc= 1.05 (180deg=1.04) USER MOD Single : A 577 GLN : amide:sc= 0.962 K(o=0.96,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=-0.00348 USER MOD Single : A 583 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 585 HIS : no HD1:sc= 0.244 K(o=0.24,f=-2.8!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ -153:sc= 0.902 (180deg=0.463) USER MOD Single : A 592 SER OG : rot 180:sc= 0 USER MOD Single : A 606 CYS SG : rot 57:sc= 0.253 USER MOD Single : A 608 TYR OH : rot -2:sc= 0.627 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -0.531 -5.980 -8.206 1.00 0.00 N ATOM 53 CA LEU A 570 -0.463 -4.568 -7.821 1.00 0.00 C ATOM 54 C LEU A 570 -1.801 -4.158 -7.187 1.00 0.00 C ATOM 55 O LEU A 570 -2.861 -4.398 -7.773 1.00 0.00 O ATOM 56 CB LEU A 570 -0.158 -3.683 -9.046 1.00 0.00 C ATOM 57 CG LEU A 570 1.225 -3.907 -9.685 1.00 0.00 C ATOM 58 CD1 LEU A 570 1.327 -3.102 -10.966 1.00 0.00 C ATOM 59 CD2 LEU A 570 2.380 -3.453 -8.794 1.00 0.00 C ATOM 0 HA LEU A 570 0.342 -4.431 -7.099 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -0.923 -3.859 -9.802 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.239 -2.637 -8.749 1.00 0.00 H new ATOM 0 HG LEU A 570 1.308 -4.981 -9.854 1.00 0.00 H new ATOM 0 HD11 LEU A 570 2.306 -3.261 -11.418 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.550 -3.423 -11.660 1.00 0.00 H new ATOM 0 HD13 LEU A 570 1.198 -2.043 -10.742 1.00 0.00 H new ATOM 0 HD21 LEU A 570 3.326 -3.638 -9.302 1.00 0.00 H new ATOM 0 HD22 LEU A 570 2.282 -2.387 -8.586 1.00 0.00 H new ATOM 0 HD23 LEU A 570 2.357 -4.009 -7.857 1.00 0.00 H new ATOM 71 N LYS A 571 -1.764 -3.544 -5.999 1.00 0.00 N ATOM 72 CA LYS A 571 -2.965 -3.063 -5.290 1.00 0.00 C ATOM 73 C LYS A 571 -3.337 -1.623 -5.685 1.00 0.00 C ATOM 74 O LYS A 571 -2.448 -0.828 -6.008 1.00 0.00 O ATOM 75 CB LYS A 571 -2.822 -3.188 -3.761 1.00 0.00 C ATOM 76 CG LYS A 571 -2.535 -4.622 -3.285 1.00 0.00 C ATOM 77 CD LYS A 571 -2.995 -4.819 -1.832 1.00 0.00 C ATOM 78 CE LYS A 571 -2.608 -6.217 -1.336 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.362 -6.609 -0.115 1.00 0.00 N ATOM 0 H LYS A 571 -0.896 -3.364 -5.495 1.00 0.00 H new ATOM 0 HA LYS A 571 -3.782 -3.713 -5.603 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.017 -2.535 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.738 -2.834 -3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.047 -5.334 -3.933 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.468 -4.829 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.541 -4.061 -1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.075 -4.688 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.794 -6.945 -2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.539 -6.243 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.093 -7.574 0.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.139 -5.950 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.383 -6.578 -0.312 1.00 0.00 H new ATOM 93 N PRO A 572 -4.630 -1.255 -5.623 1.00 0.00 N ATOM 94 CA PRO A 572 -5.076 0.122 -5.777 1.00 0.00 C ATOM 95 C PRO A 572 -4.721 0.968 -4.546 1.00 0.00 C ATOM 96 O PRO A 572 -4.931 0.560 -3.401 1.00 0.00 O ATOM 97 CB PRO A 572 -6.589 0.042 -5.991 1.00 0.00 C ATOM 98 CG PRO A 572 -6.992 -1.233 -5.248 1.00 0.00 C ATOM 99 CD PRO A 572 -5.761 -2.133 -5.367 1.00 0.00 C ATOM 0 HA PRO A 572 -4.583 0.611 -6.617 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.097 0.918 -5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -6.841 -0.015 -7.050 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.237 -1.028 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -7.871 -1.696 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.609 -2.705 -4.452 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -5.884 -2.853 -6.176 1.00 0.00 H new ATOM 107 N CYS A 573 -4.228 2.177 -4.800 1.00 0.00 N ATOM 108 CA CYS A 573 -3.968 3.221 -3.817 1.00 0.00 C ATOM 109 C CYS A 573 -5.240 3.601 -3.023 1.00 0.00 C ATOM 110 O CYS A 573 -6.296 3.846 -3.618 1.00 0.00 O ATOM 111 CB CYS A 573 -3.414 4.383 -4.635 1.00 0.00 C ATOM 112 SG CYS A 573 -3.263 5.974 -3.739 1.00 0.00 S ATOM 0 H CYS A 573 -3.987 2.469 -5.747 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.265 2.900 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.430 4.103 -5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.057 4.534 -5.502 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.421 6.744 -4.361 1.00 0.00 H new ATOM 117 N PRO A 574 -5.172 3.693 -1.686 1.00 0.00 N ATOM 118 CA PRO A 574 -6.315 4.019 -0.832 1.00 0.00 C ATOM 119 C PRO A 574 -6.788 5.481 -0.967 1.00 0.00 C ATOM 120 O PRO A 574 -7.874 5.810 -0.480 1.00 0.00 O ATOM 121 CB PRO A 574 -5.845 3.675 0.588 1.00 0.00 C ATOM 122 CG PRO A 574 -4.344 3.914 0.509 1.00 0.00 C ATOM 123 CD PRO A 574 -3.988 3.452 -0.888 1.00 0.00 C ATOM 0 HA PRO A 574 -7.200 3.451 -1.120 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.318 4.311 1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -6.078 2.644 0.853 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -4.096 4.965 0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.806 3.347 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.132 4.003 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.717 2.396 -0.896 1.00 0.00 H new ATOM 131 N ARG A 575 -6.022 6.355 -1.645 1.00 0.00 N ATOM 132 CA ARG A 575 -6.420 7.739 -1.972 1.00 0.00 C ATOM 133 C ARG A 575 -7.097 7.878 -3.337 1.00 0.00 C ATOM 134 O ARG A 575 -8.163 8.493 -3.417 1.00 0.00 O ATOM 135 CB ARG A 575 -5.195 8.665 -1.944 1.00 0.00 C ATOM 136 CG ARG A 575 -4.759 9.109 -0.543 1.00 0.00 C ATOM 137 CD ARG A 575 -3.715 10.226 -0.687 1.00 0.00 C ATOM 138 NE ARG A 575 -3.394 10.861 0.605 1.00 0.00 N ATOM 139 CZ ARG A 575 -2.443 11.753 0.818 1.00 0.00 C ATOM 140 NH1 ARG A 575 -1.608 12.119 -0.115 1.00 0.00 N ATOM 141 NH2 ARG A 575 -2.302 12.294 1.993 1.00 0.00 N ATOM 0 H ARG A 575 -5.092 6.116 -1.988 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.148 8.023 -1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.360 8.155 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.413 9.551 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.618 9.465 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.339 8.267 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.805 9.815 -1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.088 10.982 -1.378 1.00 0.00 H new ATOM 0 HE ARG A 575 -3.959 10.586 1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -1.676 11.713 -1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -0.887 12.811 0.089 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -2.927 12.030 2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -1.566 12.982 2.153 1.00 0.00 H new ATOM 155 N CYS A 576 -6.478 7.338 -4.392 1.00 0.00 N ATOM 156 CA CYS A 576 -6.858 7.590 -5.792 1.00 0.00 C ATOM 157 C CYS A 576 -7.142 6.332 -6.638 1.00 0.00 C ATOM 158 O CYS A 576 -7.548 6.442 -7.799 1.00 0.00 O ATOM 159 CB CYS A 576 -5.801 8.515 -6.418 1.00 0.00 C ATOM 160 SG CYS A 576 -4.231 7.662 -6.711 1.00 0.00 S ATOM 0 H CYS A 576 -5.685 6.703 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.831 8.082 -5.786 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.179 8.910 -7.361 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.632 9.368 -5.760 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.908 6.973 -5.657 1.00 0.00 H new ATOM 165 N GLN A 577 -6.969 5.141 -6.053 1.00 0.00 N ATOM 166 CA GLN A 577 -7.159 3.825 -6.682 1.00 0.00 C ATOM 167 C GLN A 577 -6.236 3.550 -7.889 1.00 0.00 C ATOM 168 O GLN A 577 -6.443 2.578 -8.619 1.00 0.00 O ATOM 169 CB GLN A 577 -8.653 3.545 -6.963 1.00 0.00 C ATOM 170 CG GLN A 577 -9.593 3.666 -5.746 1.00 0.00 C ATOM 171 CD GLN A 577 -9.580 2.435 -4.841 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.395 1.530 -4.969 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.672 2.334 -3.894 1.00 0.00 N ATOM 0 H GLN A 577 -6.678 5.063 -5.079 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.830 3.090 -5.947 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.995 4.235 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.745 2.539 -7.372 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.307 4.540 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.610 3.837 -6.098 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -7.982 3.075 -3.768 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.658 1.515 -3.286 1.00 0.00 H new ATOM 182 N SER A 578 -5.180 4.352 -8.079 1.00 0.00 N ATOM 183 CA SER A 578 -4.114 4.082 -9.058 1.00 0.00 C ATOM 184 C SER A 578 -3.336 2.807 -8.682 1.00 0.00 C ATOM 185 O SER A 578 -3.203 2.524 -7.487 1.00 0.00 O ATOM 186 CB SER A 578 -3.133 5.262 -9.135 1.00 0.00 C ATOM 187 OG SER A 578 -3.797 6.473 -9.457 1.00 0.00 O ATOM 0 H SER A 578 -5.039 5.215 -7.554 1.00 0.00 H new ATOM 0 HA SER A 578 -4.588 3.942 -10.029 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.619 5.371 -8.180 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.371 5.054 -9.886 1.00 0.00 H new ATOM 0 HG SER A 578 -3.915 7.008 -8.644 1.00 0.00 H new ATOM 193 N PRO A 579 -2.791 2.035 -9.644 1.00 0.00 N ATOM 194 CA PRO A 579 -1.939 0.885 -9.349 1.00 0.00 C ATOM 195 C PRO A 579 -0.644 1.349 -8.673 1.00 0.00 C ATOM 196 O PRO A 579 0.222 1.982 -9.282 1.00 0.00 O ATOM 197 CB PRO A 579 -1.682 0.186 -10.688 1.00 0.00 C ATOM 198 CG PRO A 579 -1.820 1.327 -11.694 1.00 0.00 C ATOM 199 CD PRO A 579 -2.905 2.213 -11.081 1.00 0.00 C ATOM 0 HA PRO A 579 -2.410 0.191 -8.653 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.692 -0.268 -10.724 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.404 -0.609 -10.875 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -0.882 1.868 -11.818 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.110 0.961 -12.679 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.761 3.257 -11.359 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -3.894 1.922 -11.434 1.00 0.00 H new ATOM 207 N ALA A 580 -0.532 1.038 -7.391 1.00 0.00 N ATOM 208 CA ALA A 580 0.619 1.353 -6.555 1.00 0.00 C ATOM 209 C ALA A 580 1.706 0.272 -6.673 1.00 0.00 C ATOM 210 O ALA A 580 1.391 -0.917 -6.781 1.00 0.00 O ATOM 211 CB ALA A 580 0.119 1.518 -5.119 1.00 0.00 C ATOM 0 H ALA A 580 -1.265 0.542 -6.885 1.00 0.00 H new ATOM 0 HA ALA A 580 1.087 2.280 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.959 1.755 -4.466 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.611 2.326 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.348 0.590 -4.787 1.00 0.00 H new ATOM 217 N LYS A 581 2.986 0.668 -6.603 1.00 0.00 N ATOM 218 CA LYS A 581 4.141 -0.242 -6.575 1.00 0.00 C ATOM 219 C LYS A 581 4.048 -1.120 -5.330 1.00 0.00 C ATOM 220 O LYS A 581 4.197 -0.636 -4.207 1.00 0.00 O ATOM 221 CB LYS A 581 5.457 0.557 -6.609 1.00 0.00 C ATOM 222 CG LYS A 581 6.657 -0.358 -6.913 1.00 0.00 C ATOM 223 CD LYS A 581 7.997 0.395 -6.950 1.00 0.00 C ATOM 224 CE LYS A 581 8.077 1.383 -8.122 1.00 0.00 C ATOM 225 NZ LYS A 581 9.411 2.038 -8.196 1.00 0.00 N ATOM 0 H LYS A 581 3.253 1.652 -6.563 1.00 0.00 H new ATOM 0 HA LYS A 581 4.132 -0.882 -7.457 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.391 1.338 -7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.609 1.054 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.709 -1.142 -6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.497 -0.850 -7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 581 8.134 0.934 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 581 8.813 -0.323 -7.027 1.00 0.00 H new ATOM 0 HE2 LYS A 581 7.877 0.858 -9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 581 7.303 2.143 -8.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 9.429 2.699 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 9.591 2.560 -7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.146 1.314 -8.326 1.00 0.00 H new ATOM 239 N TYR A 582 3.747 -2.396 -5.540 1.00 0.00 N ATOM 240 CA TYR A 582 3.406 -3.335 -4.478 1.00 0.00 C ATOM 241 C TYR A 582 4.658 -4.005 -3.900 1.00 0.00 C ATOM 242 O TYR A 582 5.521 -4.480 -4.643 1.00 0.00 O ATOM 243 CB TYR A 582 2.406 -4.353 -5.042 1.00 0.00 C ATOM 244 CG TYR A 582 1.807 -5.353 -4.080 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.585 -5.036 -2.728 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.442 -6.614 -4.579 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.032 -5.999 -1.866 1.00 0.00 C ATOM 248 CE2 TYR A 582 0.880 -7.579 -3.720 1.00 0.00 C ATOM 249 CZ TYR A 582 0.662 -7.266 -2.361 1.00 0.00 C ATOM 250 OH TYR A 582 0.089 -8.171 -1.520 1.00 0.00 O ATOM 0 H TYR A 582 3.733 -2.815 -6.470 1.00 0.00 H new ATOM 0 HA TYR A 582 2.944 -2.806 -3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.588 -3.800 -5.504 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.904 -4.908 -5.837 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.839 -4.055 -2.353 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.592 -6.844 -5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.890 -5.767 -0.821 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.617 -8.555 -4.100 1.00 0.00 H new ATOM 0 HH TYR A 582 -0.109 -8.995 -2.012 1.00 0.00 H new ATOM 260 N GLN A 583 4.751 -4.045 -2.571 1.00 0.00 N ATOM 261 CA GLN A 583 5.890 -4.567 -1.817 1.00 0.00 C ATOM 262 C GLN A 583 5.402 -5.603 -0.775 1.00 0.00 C ATOM 263 O GLN A 583 5.424 -5.332 0.428 1.00 0.00 O ATOM 264 CB GLN A 583 6.673 -3.390 -1.184 1.00 0.00 C ATOM 265 CG GLN A 583 6.806 -2.111 -2.044 1.00 0.00 C ATOM 266 CD GLN A 583 7.763 -1.070 -1.465 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.335 -1.199 -0.390 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.974 0.025 -2.163 1.00 0.00 N ATOM 0 H GLN A 583 4.005 -3.701 -1.966 1.00 0.00 H new ATOM 0 HA GLN A 583 6.579 -5.091 -2.480 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.187 -3.122 -0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.675 -3.740 -0.936 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.148 -2.390 -3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.821 -1.659 -2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.509 0.155 -3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.603 0.744 -1.806 1.00 0.00 H new ATOM 277 N PRO A 584 4.908 -6.784 -1.202 1.00 0.00 N ATOM 278 CA PRO A 584 4.297 -7.788 -0.314 1.00 0.00 C ATOM 279 C PRO A 584 5.255 -8.363 0.743 1.00 0.00 C ATOM 280 O PRO A 584 4.812 -8.790 1.811 1.00 0.00 O ATOM 281 CB PRO A 584 3.776 -8.891 -1.246 1.00 0.00 C ATOM 282 CG PRO A 584 4.596 -8.731 -2.524 1.00 0.00 C ATOM 283 CD PRO A 584 4.861 -7.234 -2.586 1.00 0.00 C ATOM 0 HA PRO A 584 3.508 -7.324 0.277 1.00 0.00 H new ATOM 0 HB2 PRO A 584 3.914 -9.879 -0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.710 -8.775 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.523 -9.302 -2.481 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.048 -9.079 -3.400 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.800 -7.024 -3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.074 -6.720 -3.138 1.00 0.00 H new ATOM 291 N HIS A 585 6.564 -8.326 0.484 1.00 0.00 N ATOM 292 CA HIS A 585 7.640 -8.691 1.416 1.00 0.00 C ATOM 293 C HIS A 585 7.869 -7.654 2.532 1.00 0.00 C ATOM 294 O HIS A 585 8.381 -8.002 3.598 1.00 0.00 O ATOM 295 CB HIS A 585 8.928 -8.917 0.605 1.00 0.00 C ATOM 296 CG HIS A 585 9.444 -7.710 -0.155 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.673 -6.811 -0.906 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.758 -7.365 -0.278 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.545 -5.952 -1.462 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.802 -6.259 -1.100 1.00 0.00 N ATOM 0 H HIS A 585 6.922 -8.027 -0.423 1.00 0.00 H new ATOM 0 HA HIS A 585 7.341 -9.604 1.931 1.00 0.00 H new ATOM 0 HB2 HIS A 585 9.709 -9.257 1.285 1.00 0.00 H new ATOM 0 HB3 HIS A 585 8.751 -9.724 -0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.601 -7.862 0.180 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.273 -5.131 -2.109 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.644 -5.759 -1.385 1.00 0.00 H new ATOM 308 N LYS A 586 7.454 -6.399 2.309 1.00 0.00 N ATOM 309 CA LYS A 586 7.491 -5.275 3.268 1.00 0.00 C ATOM 310 C LYS A 586 6.093 -4.834 3.740 1.00 0.00 C ATOM 311 O LYS A 586 5.976 -3.860 4.484 1.00 0.00 O ATOM 312 CB LYS A 586 8.268 -4.102 2.640 1.00 0.00 C ATOM 313 CG LYS A 586 9.742 -4.450 2.381 1.00 0.00 C ATOM 314 CD LYS A 586 10.496 -3.249 1.799 1.00 0.00 C ATOM 315 CE LYS A 586 11.973 -3.611 1.596 1.00 0.00 C ATOM 316 NZ LYS A 586 12.744 -2.471 1.035 1.00 0.00 N ATOM 0 H LYS A 586 7.062 -6.121 1.409 1.00 0.00 H new ATOM 0 HA LYS A 586 8.004 -5.619 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.794 -3.817 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.212 -3.237 3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.214 -4.764 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.805 -5.292 1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.051 -2.954 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.411 -2.394 2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.409 -3.912 2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.049 -4.467 0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.738 -2.752 0.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.343 -2.200 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.691 -1.662 1.687 1.00 0.00 H new ATOM 330 N LYS A 587 5.036 -5.515 3.269 1.00 0.00 N ATOM 331 CA LYS A 587 3.608 -5.159 3.408 1.00 0.00 C ATOM 332 C LYS A 587 3.310 -3.680 3.115 1.00 0.00 C ATOM 333 O LYS A 587 2.485 -3.046 3.777 1.00 0.00 O ATOM 334 CB LYS A 587 3.055 -5.670 4.757 1.00 0.00 C ATOM 335 CG LYS A 587 3.027 -7.204 4.868 1.00 0.00 C ATOM 336 CD LYS A 587 2.098 -7.855 3.825 1.00 0.00 C ATOM 337 CE LYS A 587 1.912 -9.360 4.032 1.00 0.00 C ATOM 338 NZ LYS A 587 3.183 -10.108 3.832 1.00 0.00 N ATOM 0 H LYS A 587 5.160 -6.383 2.748 1.00 0.00 H new ATOM 0 HA LYS A 587 3.057 -5.679 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.663 -5.266 5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.045 -5.285 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 587 4.038 -7.593 4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 587 2.699 -7.487 5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 587 1.124 -7.367 3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 587 2.504 -7.680 2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.536 -9.545 5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.159 -9.732 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.970 -11.079 3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.754 -9.634 3.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.715 -10.134 4.725 1.00 0.00 H new ATOM 352 N ARG A 588 3.979 -3.140 2.093 1.00 0.00 N ATOM 353 CA ARG A 588 3.970 -1.717 1.722 1.00 0.00 C ATOM 354 C ARG A 588 3.464 -1.519 0.292 1.00 0.00 C ATOM 355 O ARG A 588 3.642 -2.389 -0.559 1.00 0.00 O ATOM 356 CB ARG A 588 5.386 -1.167 1.954 1.00 0.00 C ATOM 357 CG ARG A 588 5.481 0.358 1.950 1.00 0.00 C ATOM 358 CD ARG A 588 6.895 0.771 2.367 1.00 0.00 C ATOM 359 NE ARG A 588 7.073 2.228 2.272 1.00 0.00 N ATOM 360 CZ ARG A 588 8.195 2.883 2.054 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.311 2.282 1.748 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.214 4.179 2.145 1.00 0.00 N ATOM 0 H ARG A 588 4.565 -3.701 1.475 1.00 0.00 H new ATOM 0 HA ARG A 588 3.272 -1.156 2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.755 -1.539 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.047 -1.562 1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.253 0.747 0.958 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.747 0.783 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.085 0.445 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.625 0.270 1.731 1.00 0.00 H new ATOM 0 HE ARG A 588 6.233 2.795 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.338 1.265 1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.157 2.828 1.587 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.362 4.686 2.385 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.081 4.689 1.977 1.00 0.00 H new ATOM 376 N GLY A 589 2.839 -0.380 0.021 1.00 0.00 N ATOM 377 CA GLY A 589 2.418 0.024 -1.320 1.00 0.00 C ATOM 378 C GLY A 589 2.646 1.523 -1.535 1.00 0.00 C ATOM 379 O GLY A 589 2.331 2.323 -0.652 1.00 0.00 O ATOM 0 H GLY A 589 2.605 0.304 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.974 -0.543 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.363 -0.212 -1.461 1.00 0.00 H new ATOM 383 N LEU A 590 3.228 1.895 -2.684 1.00 0.00 N ATOM 384 CA LEU A 590 3.565 3.284 -3.035 1.00 0.00 C ATOM 385 C LEU A 590 2.850 3.752 -4.308 1.00 0.00 C ATOM 386 O LEU A 590 3.032 3.155 -5.370 1.00 0.00 O ATOM 387 CB LEU A 590 5.088 3.452 -3.199 1.00 0.00 C ATOM 388 CG LEU A 590 5.920 3.260 -1.921 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.381 3.616 -2.199 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.409 4.138 -0.783 1.00 0.00 C ATOM 0 H LEU A 590 3.483 1.226 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 590 3.219 3.909 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.435 2.740 -3.947 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.285 4.449 -3.593 1.00 0.00 H new ATOM 0 HG LEU A 590 5.831 2.216 -1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 590 7.968 3.479 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.770 2.968 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.447 4.655 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.021 3.976 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.467 5.186 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.373 3.880 -0.562 1.00 0.00 H new ATOM 402 N CYS A 591 2.066 4.828 -4.220 1.00 0.00 N ATOM 403 CA CYS A 591 1.283 5.339 -5.347 1.00 0.00 C ATOM 404 C CYS A 591 2.166 5.764 -6.541 1.00 0.00 C ATOM 405 O CYS A 591 3.230 6.371 -6.376 1.00 0.00 O ATOM 406 CB CYS A 591 0.401 6.489 -4.859 1.00 0.00 C ATOM 407 SG CYS A 591 -0.809 6.880 -6.148 1.00 0.00 S ATOM 0 H CYS A 591 1.956 5.371 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 591 0.653 4.532 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.107 6.210 -3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.011 7.364 -4.635 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.569 7.856 -5.748 1.00 0.00 H new ATOM 412 N SER A 592 1.697 5.457 -7.754 1.00 0.00 N ATOM 413 CA SER A 592 2.348 5.823 -9.020 1.00 0.00 C ATOM 414 C SER A 592 2.039 7.269 -9.456 1.00 0.00 C ATOM 415 O SER A 592 2.798 7.871 -10.224 1.00 0.00 O ATOM 416 CB SER A 592 1.924 4.813 -10.094 1.00 0.00 C ATOM 417 OG SER A 592 2.685 4.962 -11.281 1.00 0.00 O ATOM 0 H SER A 592 0.832 4.934 -7.888 1.00 0.00 H new ATOM 0 HA SER A 592 3.428 5.787 -8.877 1.00 0.00 H new ATOM 0 HB2 SER A 592 2.044 3.800 -9.709 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.866 4.945 -10.321 1.00 0.00 H new ATOM 0 HG SER A 592 2.390 4.303 -11.943 1.00 0.00 H new ATOM 423 N ARG A 593 0.946 7.863 -8.952 1.00 0.00 N ATOM 424 CA ARG A 593 0.481 9.213 -9.303 1.00 0.00 C ATOM 425 C ARG A 593 1.243 10.278 -8.507 1.00 0.00 C ATOM 426 O ARG A 593 1.160 10.330 -7.281 1.00 0.00 O ATOM 427 CB ARG A 593 -1.045 9.244 -9.101 1.00 0.00 C ATOM 428 CG ARG A 593 -1.672 10.630 -9.274 1.00 0.00 C ATOM 429 CD ARG A 593 -3.198 10.506 -9.353 1.00 0.00 C ATOM 430 NE ARG A 593 -3.848 11.831 -9.313 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.601 12.325 -8.344 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.895 11.645 -7.273 1.00 0.00 N ATOM 433 NH2 ARG A 593 -5.077 13.533 -8.436 1.00 0.00 N ATOM 0 H ARG A 593 0.344 7.403 -8.269 1.00 0.00 H new ATOM 0 HA ARG A 593 0.689 9.451 -10.346 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.508 8.557 -9.809 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.276 8.875 -8.102 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.393 11.272 -8.438 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.289 11.101 -10.179 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.476 9.990 -10.272 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.559 9.897 -8.524 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.700 12.433 -10.123 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.541 10.695 -7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.479 12.062 -6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.870 14.102 -9.257 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.657 13.911 -7.687 1.00 0.00 H new ATOM 447 N LEU A 594 1.953 11.168 -9.206 1.00 0.00 N ATOM 448 CA LEU A 594 2.837 12.176 -8.591 1.00 0.00 C ATOM 449 C LEU A 594 2.079 13.270 -7.813 1.00 0.00 C ATOM 450 O LEU A 594 2.619 13.837 -6.862 1.00 0.00 O ATOM 451 CB LEU A 594 3.736 12.801 -9.679 1.00 0.00 C ATOM 452 CG LEU A 594 4.666 11.815 -10.418 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.489 12.575 -11.460 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.637 11.095 -9.478 1.00 0.00 C ATOM 0 H LEU A 594 1.934 11.214 -10.225 1.00 0.00 H new ATOM 0 HA LEU A 594 3.447 11.659 -7.851 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.099 13.293 -10.414 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.349 13.576 -9.219 1.00 0.00 H new ATOM 0 HG LEU A 594 4.024 11.066 -10.882 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.146 11.880 -11.982 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.819 13.050 -12.177 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.089 13.338 -10.964 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.265 10.415 -10.054 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.265 11.828 -8.972 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.073 10.528 -8.737 1.00 0.00 H new ATOM 466 N ALA A 595 0.816 13.531 -8.169 1.00 0.00 N ATOM 467 CA ALA A 595 -0.083 14.437 -7.442 1.00 0.00 C ATOM 468 C ALA A 595 -0.651 13.836 -6.131 1.00 0.00 C ATOM 469 O ALA A 595 -1.270 14.554 -5.341 1.00 0.00 O ATOM 470 CB ALA A 595 -1.204 14.852 -8.405 1.00 0.00 C ATOM 0 H ALA A 595 0.380 13.109 -8.989 1.00 0.00 H new ATOM 0 HA ALA A 595 0.490 15.305 -7.115 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.891 15.527 -7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.773 15.358 -9.269 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.745 13.966 -8.737 1.00 0.00 H new ATOM 476 N CYS A 596 -0.450 12.530 -5.908 1.00 0.00 N ATOM 477 CA CYS A 596 -0.976 11.743 -4.792 1.00 0.00 C ATOM 478 C CYS A 596 0.151 11.288 -3.843 1.00 0.00 C ATOM 479 O CYS A 596 0.170 11.677 -2.670 1.00 0.00 O ATOM 480 CB CYS A 596 -1.734 10.583 -5.436 1.00 0.00 C ATOM 481 SG CYS A 596 -2.398 9.407 -4.214 1.00 0.00 S ATOM 0 H CYS A 596 0.117 11.965 -6.540 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.643 12.323 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.554 10.979 -6.035 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -1.068 10.054 -6.118 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.208 8.579 -4.804 1.00 0.00 H new ATOM 486 N GLY A 597 1.116 10.528 -4.376 1.00 0.00 N ATOM 487 CA GLY A 597 2.380 10.155 -3.725 1.00 0.00 C ATOM 488 C GLY A 597 2.211 9.565 -2.318 1.00 0.00 C ATOM 489 O GLY A 597 2.772 10.093 -1.353 1.00 0.00 O ATOM 0 H GLY A 597 1.034 10.138 -5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 597 2.898 9.429 -4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.018 11.036 -3.663 1.00 0.00 H new ATOM 493 N PHE A 598 1.409 8.504 -2.190 1.00 0.00 N ATOM 494 CA PHE A 598 0.960 7.947 -0.913 1.00 0.00 C ATOM 495 C PHE A 598 1.719 6.669 -0.544 1.00 0.00 C ATOM 496 O PHE A 598 2.191 5.942 -1.418 1.00 0.00 O ATOM 497 CB PHE A 598 -0.564 7.744 -0.938 1.00 0.00 C ATOM 498 CG PHE A 598 -1.168 7.559 0.446 1.00 0.00 C ATOM 499 CD1 PHE A 598 -1.135 8.614 1.379 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.750 6.335 0.817 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.707 8.461 2.656 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.317 6.180 2.096 1.00 0.00 C ATOM 503 CZ PHE A 598 -2.313 7.242 3.011 1.00 0.00 C ATOM 0 H PHE A 598 1.044 7.995 -2.995 1.00 0.00 H new ATOM 0 HA PHE A 598 1.190 8.662 -0.123 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -1.030 8.604 -1.419 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.798 6.872 -1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.666 9.550 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.762 5.511 0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.681 9.278 3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.759 5.235 2.375 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.772 7.125 3.982 1.00 0.00 H new ATOM 513 N ASP A 599 1.826 6.407 0.758 1.00 0.00 N ATOM 514 CA ASP A 599 2.601 5.313 1.346 1.00 0.00 C ATOM 515 C ASP A 599 1.727 4.565 2.359 1.00 0.00 C ATOM 516 O ASP A 599 1.430 5.089 3.439 1.00 0.00 O ATOM 517 CB ASP A 599 3.867 5.918 1.975 1.00 0.00 C ATOM 518 CG ASP A 599 4.845 4.893 2.563 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.637 3.666 2.439 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.889 5.321 3.108 1.00 0.00 O ATOM 0 H ASP A 599 1.355 6.975 1.463 1.00 0.00 H new ATOM 0 HA ASP A 599 2.910 4.583 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.388 6.504 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.569 6.609 2.763 1.00 0.00 H new ATOM 525 N PHE A 600 1.271 3.364 1.990 1.00 0.00 N ATOM 526 CA PHE A 600 0.240 2.632 2.729 1.00 0.00 C ATOM 527 C PHE A 600 0.601 1.198 3.122 1.00 0.00 C ATOM 528 O PHE A 600 1.406 0.520 2.478 1.00 0.00 O ATOM 529 CB PHE A 600 -1.079 2.679 1.951 1.00 0.00 C ATOM 530 CG PHE A 600 -1.119 1.955 0.619 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.753 2.632 -0.559 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.608 0.638 0.543 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.892 2.000 -1.806 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.746 0.004 -0.705 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.396 0.689 -1.881 1.00 0.00 C ATOM 0 H PHE A 600 1.610 2.870 1.164 1.00 0.00 H new ATOM 0 HA PHE A 600 0.140 3.146 3.685 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.862 2.264 2.586 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.332 3.725 1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.365 3.638 -0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.878 0.112 1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.611 2.522 -2.709 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.120 -1.008 -0.759 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.514 0.209 -2.841 1.00 0.00 H new ATOM 545 N CYS A 601 -0.054 0.746 4.193 1.00 0.00 N ATOM 546 CA CYS A 601 -0.081 -0.629 4.659 1.00 0.00 C ATOM 547 C CYS A 601 -1.033 -1.450 3.778 1.00 0.00 C ATOM 548 O CYS A 601 -2.220 -1.134 3.655 1.00 0.00 O ATOM 549 CB CYS A 601 -0.539 -0.597 6.117 1.00 0.00 C ATOM 550 SG CYS A 601 -0.750 -2.293 6.768 1.00 0.00 S ATOM 0 H CYS A 601 -0.606 1.367 4.785 1.00 0.00 H new ATOM 0 HA CYS A 601 0.900 -1.100 4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.192 -0.059 6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.480 -0.053 6.196 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.595 -2.285 8.059 1.00 0.00 H new ATOM 555 N VAL A 602 -0.529 -2.521 3.169 1.00 0.00 N ATOM 556 CA VAL A 602 -1.305 -3.354 2.227 1.00 0.00 C ATOM 557 C VAL A 602 -2.274 -4.321 2.921 1.00 0.00 C ATOM 558 O VAL A 602 -3.016 -5.029 2.237 1.00 0.00 O ATOM 559 CB VAL A 602 -0.391 -4.095 1.235 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.507 -3.103 0.489 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.443 -5.181 1.924 1.00 0.00 C ATOM 0 H VAL A 602 0.429 -2.844 3.309 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.925 -2.658 1.661 1.00 0.00 H new ATOM 0 HB VAL A 602 -1.032 -4.597 0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.147 -3.644 -0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.112 -2.395 -0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.126 -2.563 1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.073 -5.678 1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.071 -4.726 2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.221 -5.912 2.386 1.00 0.00 H new ATOM 571 N LEU A 603 -2.270 -4.363 4.259 1.00 0.00 N ATOM 572 CA LEU A 603 -3.127 -5.232 5.074 1.00 0.00 C ATOM 573 C LEU A 603 -4.380 -4.511 5.616 1.00 0.00 C ATOM 574 O LEU A 603 -5.426 -5.151 5.747 1.00 0.00 O ATOM 575 CB LEU A 603 -2.296 -5.817 6.228 1.00 0.00 C ATOM 576 CG LEU A 603 -1.149 -6.752 5.802 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.389 -7.231 7.038 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.652 -7.986 5.046 1.00 0.00 C ATOM 0 H LEU A 603 -1.653 -3.776 4.820 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.495 -6.031 4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -1.876 -4.994 6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -2.963 -6.366 6.893 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.503 -6.178 5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 603 0.422 -7.892 6.733 1.00 0.00 H new ATOM 0 HD12 LEU A 603 0.023 -6.372 7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.069 -7.771 7.697 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -0.805 -8.613 4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.329 -8.553 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.181 -7.671 4.146 1.00 0.00 H new ATOM 590 N CYS A 604 -4.291 -3.200 5.903 1.00 0.00 N ATOM 591 CA CYS A 604 -5.398 -2.376 6.422 1.00 0.00 C ATOM 592 C CYS A 604 -5.739 -1.112 5.597 1.00 0.00 C ATOM 593 O CYS A 604 -6.706 -0.411 5.907 1.00 0.00 O ATOM 594 CB CYS A 604 -5.191 -2.081 7.918 1.00 0.00 C ATOM 595 SG CYS A 604 -3.719 -1.087 8.307 1.00 0.00 S ATOM 0 H CYS A 604 -3.428 -2.672 5.778 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.296 -2.983 6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -6.072 -1.562 8.296 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.124 -3.028 8.454 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.686 -1.582 7.692 1.00 0.00 H new ATOM 600 N LEU A 605 -4.991 -0.852 4.519 1.00 0.00 N ATOM 601 CA LEU A 605 -5.189 0.258 3.567 1.00 0.00 C ATOM 602 C LEU A 605 -5.196 1.657 4.223 1.00 0.00 C ATOM 603 O LEU A 605 -5.847 2.590 3.747 1.00 0.00 O ATOM 604 CB LEU A 605 -6.396 -0.032 2.644 1.00 0.00 C ATOM 605 CG LEU A 605 -6.188 -1.199 1.659 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.484 -1.455 0.889 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.087 -0.900 0.636 1.00 0.00 C ATOM 0 H LEU A 605 -4.192 -1.435 4.271 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.308 0.304 2.927 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.266 -0.248 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.626 0.869 2.075 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.896 -2.068 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.336 -2.280 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.279 -1.709 1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.761 -0.558 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -4.975 -1.750 -0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.356 -0.014 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.146 -0.723 1.156 1.00 0.00 H new ATOM 619 N CYS A 606 -4.434 1.806 5.307 1.00 0.00 N ATOM 620 CA CYS A 606 -4.164 3.072 5.995 1.00 0.00 C ATOM 621 C CYS A 606 -2.708 3.510 5.756 1.00 0.00 C ATOM 622 O CYS A 606 -1.913 2.758 5.186 1.00 0.00 O ATOM 623 CB CYS A 606 -4.482 2.896 7.490 1.00 0.00 C ATOM 624 SG CYS A 606 -6.231 2.449 7.720 1.00 0.00 S ATOM 0 H CYS A 606 -3.967 1.014 5.750 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.798 3.865 5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.843 2.122 7.915 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -4.263 3.820 8.026 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.493 1.364 7.054 1.00 0.00 H new ATOM 630 N ALA A 607 -2.342 4.715 6.203 1.00 0.00 N ATOM 631 CA ALA A 607 -0.961 5.201 6.132 1.00 0.00 C ATOM 632 C ALA A 607 0.015 4.194 6.780 1.00 0.00 C ATOM 633 O ALA A 607 -0.259 3.644 7.852 1.00 0.00 O ATOM 634 CB ALA A 607 -0.877 6.584 6.787 1.00 0.00 C ATOM 0 H ALA A 607 -2.992 5.379 6.623 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.663 5.295 5.088 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.149 6.949 6.736 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.535 7.276 6.261 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -1.185 6.512 7.830 1.00 0.00 H new ATOM 640 N TYR A 608 1.137 3.930 6.106 1.00 0.00 N ATOM 641 CA TYR A 608 2.065 2.850 6.445 1.00 0.00 C ATOM 642 C TYR A 608 2.611 2.934 7.881 1.00 0.00 C ATOM 643 O TYR A 608 3.039 3.998 8.340 1.00 0.00 O ATOM 644 CB TYR A 608 3.204 2.849 5.425 1.00 0.00 C ATOM 645 CG TYR A 608 4.198 1.719 5.589 1.00 0.00 C ATOM 646 CD1 TYR A 608 3.807 0.401 5.289 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.524 1.993 5.980 1.00 0.00 C ATOM 648 CE1 TYR A 608 4.758 -0.635 5.300 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.478 0.959 5.993 1.00 0.00 C ATOM 650 CZ TYR A 608 6.105 -0.346 5.606 1.00 0.00 C ATOM 651 OH TYR A 608 7.063 -1.289 5.418 1.00 0.00 O ATOM 0 H TYR A 608 1.431 4.472 5.293 1.00 0.00 H new ATOM 0 HA TYR A 608 1.513 1.911 6.404 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.777 2.797 4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.737 3.797 5.495 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.776 0.185 5.050 1.00 0.00 H new ATOM 0 HD2 TYR A 608 5.807 2.994 6.269 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.459 -1.648 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.494 1.163 6.298 1.00 0.00 H new ATOM 0 HH TYR A 608 6.648 -2.117 5.098 1.00 0.00 H new ATOM 661 N HIS A 609 2.614 1.790 8.573 1.00 0.00 N ATOM 662 CA HIS A 609 3.001 1.661 9.985 1.00 0.00 C ATOM 663 C HIS A 609 4.091 0.596 10.240 1.00 0.00 C ATOM 664 O HIS A 609 4.242 0.100 11.359 1.00 0.00 O ATOM 665 CB HIS A 609 1.733 1.497 10.842 1.00 0.00 C ATOM 666 CG HIS A 609 0.918 0.262 10.543 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.236 -1.021 10.912 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.293 0.209 9.902 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.246 -1.832 10.522 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.719 -1.135 9.875 1.00 0.00 N ATOM 0 H HIS A 609 2.339 0.901 8.155 1.00 0.00 H new ATOM 0 HA HIS A 609 3.497 2.581 10.295 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.022 1.478 11.893 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.101 2.374 10.701 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.828 1.051 9.489 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.220 -2.897 10.699 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.573 -1.504 9.457 1.00 0.00 H new