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 154:sc= 1.35 USER MOD Set 1.2: A 604 CYS SG : rot -48:sc= 1.56 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.897 K(o=3.8,f=-2.3!) USER MOD Set 2.1: A 573 CYS SG : rot -141:sc= 1.93 USER MOD Set 2.2: A 576 CYS SG : rot -113:sc= 2.71 USER MOD Set 2.3: A 578 SER OG : rot 83:sc= 1.44 USER MOD Set 2.4: A 591 CYS SG : rot 122:sc= 1.03 USER MOD Set 2.5: A 596 CYS SG : rot -128:sc= 1.39 USER MOD Single : A 571 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 577 GLN : amide:sc= 0.949 K(o=0.95,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=-0.59) USER MOD Single : A 585 HIS : no HD1:sc= 0.258 K(o=0.26,f=-2.9!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ -156:sc= 0.953 (180deg=0.573) USER MOD Single : A 592 SER OG : rot 180:sc= 0 USER MOD Single : A 606 CYS SG : rot 58:sc= 0.0222 USER MOD Single : A 608 TYR OH : rot 3:sc= 0.0462 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -1.001 -6.106 -7.943 1.00 0.00 N ATOM 53 CA LEU A 570 -0.870 -4.674 -7.662 1.00 0.00 C ATOM 54 C LEU A 570 -2.184 -4.197 -7.026 1.00 0.00 C ATOM 55 O LEU A 570 -3.267 -4.563 -7.493 1.00 0.00 O ATOM 56 CB LEU A 570 -0.579 -3.872 -8.944 1.00 0.00 C ATOM 57 CG LEU A 570 0.778 -4.173 -9.608 1.00 0.00 C ATOM 58 CD1 LEU A 570 0.866 -3.447 -10.936 1.00 0.00 C ATOM 59 CD2 LEU A 570 1.962 -3.698 -8.771 1.00 0.00 C ATOM 0 HA LEU A 570 -0.031 -4.512 -6.985 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.371 -4.070 -9.666 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.622 -2.809 -8.707 1.00 0.00 H new ATOM 0 HG LEU A 570 0.830 -5.256 -9.722 1.00 0.00 H new ATOM 0 HD11 LEU A 570 1.827 -3.661 -11.405 1.00 0.00 H new ATOM 0 HD12 LEU A 570 0.061 -3.784 -11.589 1.00 0.00 H new ATOM 0 HD13 LEU A 570 0.774 -2.374 -10.771 1.00 0.00 H new ATOM 0 HD21 LEU A 570 2.892 -3.936 -9.288 1.00 0.00 H new ATOM 0 HD22 LEU A 570 1.895 -2.620 -8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 570 1.947 -4.198 -7.802 1.00 0.00 H new ATOM 71 N LYS A 571 -2.095 -3.390 -5.966 1.00 0.00 N ATOM 72 CA LYS A 571 -3.256 -2.886 -5.211 1.00 0.00 C ATOM 73 C LYS A 571 -3.604 -1.432 -5.573 1.00 0.00 C ATOM 74 O LYS A 571 -2.706 -0.661 -5.927 1.00 0.00 O ATOM 75 CB LYS A 571 -3.040 -3.041 -3.695 1.00 0.00 C ATOM 76 CG LYS A 571 -2.869 -4.506 -3.266 1.00 0.00 C ATOM 77 CD LYS A 571 -2.781 -4.610 -1.736 1.00 0.00 C ATOM 78 CE LYS A 571 -2.604 -6.056 -1.251 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.829 -6.880 -1.442 1.00 0.00 N ATOM 0 H LYS A 571 -1.202 -3.060 -5.599 1.00 0.00 H new ATOM 0 HA LYS A 571 -4.111 -3.498 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.157 -2.475 -3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -3.889 -2.609 -3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.709 -5.098 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.968 -4.921 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -1.945 -4.007 -1.382 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -3.685 -4.191 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -1.774 -6.516 -1.788 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -2.336 -6.050 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -3.655 -7.846 -1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -4.617 -6.460 -0.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.073 -6.911 -2.453 1.00 0.00 H new ATOM 93 N PRO A 572 -4.883 -1.034 -5.452 1.00 0.00 N ATOM 94 CA PRO A 572 -5.304 0.353 -5.584 1.00 0.00 C ATOM 95 C PRO A 572 -4.864 1.186 -4.371 1.00 0.00 C ATOM 96 O PRO A 572 -5.022 0.778 -3.217 1.00 0.00 O ATOM 97 CB PRO A 572 -6.827 0.306 -5.712 1.00 0.00 C ATOM 98 CG PRO A 572 -7.215 -0.950 -4.931 1.00 0.00 C ATOM 99 CD PRO A 572 -6.018 -1.882 -5.123 1.00 0.00 C ATOM 0 HA PRO A 572 -4.847 0.833 -6.450 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.292 1.198 -5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -7.140 0.243 -6.754 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.385 -0.729 -3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -8.133 -1.393 -5.316 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.824 -2.456 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.210 -2.600 -5.920 1.00 0.00 H new ATOM 107 N CYS A 573 -4.364 2.388 -4.645 1.00 0.00 N ATOM 108 CA CYS A 573 -4.063 3.425 -3.667 1.00 0.00 C ATOM 109 C CYS A 573 -5.309 3.804 -2.833 1.00 0.00 C ATOM 110 O CYS A 573 -6.378 4.066 -3.396 1.00 0.00 O ATOM 111 CB CYS A 573 -3.508 4.586 -4.490 1.00 0.00 C ATOM 112 SG CYS A 573 -3.386 6.217 -3.654 1.00 0.00 S ATOM 0 H CYS A 573 -4.148 2.677 -5.599 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.340 3.098 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.513 4.309 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.134 4.704 -5.374 1.00 0.00 H new ATOM 0 HG CYS A 573 -3.719 7.158 -4.487 1.00 0.00 H new ATOM 117 N PRO A 574 -5.201 3.869 -1.495 1.00 0.00 N ATOM 118 CA PRO A 574 -6.303 4.204 -0.586 1.00 0.00 C ATOM 119 C PRO A 574 -6.826 5.646 -0.747 1.00 0.00 C ATOM 120 O PRO A 574 -7.866 5.977 -0.171 1.00 0.00 O ATOM 121 CB PRO A 574 -5.747 3.940 0.824 1.00 0.00 C ATOM 122 CG PRO A 574 -4.255 4.146 0.637 1.00 0.00 C ATOM 123 CD PRO A 574 -3.988 3.608 -0.749 1.00 0.00 C ATOM 0 HA PRO A 574 -7.181 3.596 -0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.162 4.630 1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -5.977 2.931 1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -3.983 5.199 0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.679 3.610 1.392 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.130 4.102 -1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.764 2.542 -0.722 1.00 0.00 H new ATOM 131 N ARG A 575 -6.140 6.501 -1.525 1.00 0.00 N ATOM 132 CA ARG A 575 -6.527 7.902 -1.785 1.00 0.00 C ATOM 133 C ARG A 575 -7.123 8.135 -3.174 1.00 0.00 C ATOM 134 O ARG A 575 -8.151 8.808 -3.273 1.00 0.00 O ATOM 135 CB ARG A 575 -5.312 8.813 -1.577 1.00 0.00 C ATOM 136 CG ARG A 575 -4.881 8.851 -0.107 1.00 0.00 C ATOM 137 CD ARG A 575 -3.810 9.919 0.126 1.00 0.00 C ATOM 138 NE ARG A 575 -3.499 10.041 1.562 1.00 0.00 N ATOM 139 CZ ARG A 575 -4.060 10.853 2.442 1.00 0.00 C ATOM 140 NH1 ARG A 575 -4.992 11.703 2.113 1.00 0.00 N ATOM 141 NH2 ARG A 575 -3.696 10.823 3.691 1.00 0.00 N ATOM 0 H ARG A 575 -5.280 6.232 -2.003 1.00 0.00 H new ATOM 0 HA ARG A 575 -7.318 8.143 -1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.483 8.461 -2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.551 9.822 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.746 9.056 0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.496 7.875 0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.906 9.661 -0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -4.156 10.878 -0.259 1.00 0.00 H new ATOM 0 HE ARG A 575 -2.766 9.428 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -5.314 11.759 1.147 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -5.400 12.312 2.822 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -2.974 10.170 3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -4.133 11.452 4.365 1.00 0.00 H new ATOM 155 N CYS A 576 -6.492 7.596 -4.222 1.00 0.00 N ATOM 156 CA CYS A 576 -6.856 7.857 -5.625 1.00 0.00 C ATOM 157 C CYS A 576 -7.149 6.595 -6.464 1.00 0.00 C ATOM 158 O CYS A 576 -7.534 6.699 -7.632 1.00 0.00 O ATOM 159 CB CYS A 576 -5.810 8.796 -6.247 1.00 0.00 C ATOM 160 SG CYS A 576 -4.252 7.961 -6.624 1.00 0.00 S ATOM 0 H CYS A 576 -5.703 6.957 -4.122 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.823 8.360 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.215 9.228 -7.162 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.617 9.622 -5.562 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.314 8.423 -5.852 1.00 0.00 H new ATOM 165 N GLN A 577 -7.020 5.407 -5.859 1.00 0.00 N ATOM 166 CA GLN A 577 -7.270 4.089 -6.463 1.00 0.00 C ATOM 167 C GLN A 577 -6.372 3.752 -7.675 1.00 0.00 C ATOM 168 O GLN A 577 -6.620 2.769 -8.378 1.00 0.00 O ATOM 169 CB GLN A 577 -8.777 3.871 -6.728 1.00 0.00 C ATOM 170 CG GLN A 577 -9.701 4.046 -5.507 1.00 0.00 C ATOM 171 CD GLN A 577 -9.742 2.822 -4.591 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.600 1.956 -4.710 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.836 2.686 -3.647 1.00 0.00 N ATOM 0 H GLN A 577 -6.724 5.334 -4.886 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.964 3.355 -5.718 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -9.095 4.567 -7.504 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.916 2.865 -7.125 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.369 4.910 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.711 4.264 -5.854 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.112 3.395 -3.529 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.858 1.872 -3.033 1.00 0.00 H new ATOM 182 N SER A 578 -5.296 4.516 -7.900 1.00 0.00 N ATOM 183 CA SER A 578 -4.265 4.210 -8.903 1.00 0.00 C ATOM 184 C SER A 578 -3.510 2.916 -8.542 1.00 0.00 C ATOM 185 O SER A 578 -3.349 2.637 -7.349 1.00 0.00 O ATOM 186 CB SER A 578 -3.258 5.366 -9.011 1.00 0.00 C ATOM 187 OG SER A 578 -3.900 6.586 -9.345 1.00 0.00 O ATOM 0 H SER A 578 -5.113 5.377 -7.384 1.00 0.00 H new ATOM 0 HA SER A 578 -4.768 4.074 -9.861 1.00 0.00 H new ATOM 0 HB2 SER A 578 -2.730 5.479 -8.064 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.510 5.129 -9.767 1.00 0.00 H new ATOM 0 HG SER A 578 -4.259 7.000 -8.532 1.00 0.00 H new ATOM 193 N PRO A 579 -3.013 2.123 -9.513 1.00 0.00 N ATOM 194 CA PRO A 579 -2.178 0.954 -9.241 1.00 0.00 C ATOM 195 C PRO A 579 -0.860 1.393 -8.594 1.00 0.00 C ATOM 196 O PRO A 579 -0.004 2.027 -9.213 1.00 0.00 O ATOM 197 CB PRO A 579 -1.959 0.259 -10.590 1.00 0.00 C ATOM 198 CG PRO A 579 -2.099 1.406 -11.588 1.00 0.00 C ATOM 199 CD PRO A 579 -3.158 2.304 -10.948 1.00 0.00 C ATOM 0 HA PRO A 579 -2.648 0.265 -8.540 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -0.977 -0.210 -10.648 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -2.697 -0.523 -10.767 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -1.156 1.934 -11.728 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.414 1.049 -12.569 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -3.008 3.347 -11.228 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -4.159 2.026 -11.278 1.00 0.00 H new ATOM 207 N ALA A 580 -0.715 1.056 -7.321 1.00 0.00 N ATOM 208 CA ALA A 580 0.469 1.333 -6.518 1.00 0.00 C ATOM 209 C ALA A 580 1.545 0.250 -6.710 1.00 0.00 C ATOM 210 O ALA A 580 1.221 -0.933 -6.858 1.00 0.00 O ATOM 211 CB ALA A 580 0.026 1.459 -5.059 1.00 0.00 C ATOM 0 H ALA A 580 -1.442 0.566 -6.800 1.00 0.00 H new ATOM 0 HA ALA A 580 0.932 2.266 -6.837 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.893 1.667 -4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.693 2.273 -4.966 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.439 0.527 -4.738 1.00 0.00 H new ATOM 217 N LYS A 581 2.826 0.637 -6.651 1.00 0.00 N ATOM 218 CA LYS A 581 3.977 -0.277 -6.632 1.00 0.00 C ATOM 219 C LYS A 581 3.894 -1.143 -5.376 1.00 0.00 C ATOM 220 O LYS A 581 4.077 -0.651 -4.260 1.00 0.00 O ATOM 221 CB LYS A 581 5.292 0.522 -6.685 1.00 0.00 C ATOM 222 CG LYS A 581 6.501 -0.389 -6.947 1.00 0.00 C ATOM 223 CD LYS A 581 7.795 0.431 -7.052 1.00 0.00 C ATOM 224 CE LYS A 581 8.990 -0.496 -7.307 1.00 0.00 C ATOM 225 NZ LYS A 581 10.255 0.271 -7.456 1.00 0.00 N ATOM 0 H LYS A 581 3.098 1.619 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 581 3.958 -0.926 -7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.228 1.276 -7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.434 1.053 -5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.593 -1.118 -6.142 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.346 -0.950 -7.869 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.710 1.157 -7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 581 7.952 0.995 -6.133 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.087 -1.202 -6.482 1.00 0.00 H new ATOM 0 HE3 LYS A 581 8.811 -1.082 -8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 11.042 -0.387 -7.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.171 0.927 -8.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.438 0.811 -6.586 1.00 0.00 H new ATOM 239 N TYR A 582 3.567 -2.415 -5.567 1.00 0.00 N ATOM 240 CA TYR A 582 3.262 -3.343 -4.485 1.00 0.00 C ATOM 241 C TYR A 582 4.540 -3.998 -3.941 1.00 0.00 C ATOM 242 O TYR A 582 5.379 -4.473 -4.712 1.00 0.00 O ATOM 243 CB TYR A 582 2.254 -4.378 -5.006 1.00 0.00 C ATOM 244 CG TYR A 582 1.713 -5.365 -3.999 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.479 -4.995 -2.662 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.427 -6.670 -4.431 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.012 -5.946 -1.740 1.00 0.00 C ATOM 248 CE2 TYR A 582 0.944 -7.624 -3.513 1.00 0.00 C ATOM 249 CZ TYR A 582 0.731 -7.262 -2.165 1.00 0.00 C ATOM 250 OH TYR A 582 0.251 -8.183 -1.284 1.00 0.00 O ATOM 0 H TYR A 582 3.505 -2.838 -6.493 1.00 0.00 H new ATOM 0 HA TYR A 582 2.818 -2.808 -3.646 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.412 -3.842 -5.444 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.728 -4.939 -5.811 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.659 -3.979 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.577 -6.942 -5.465 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.868 -5.670 -0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 582 0.737 -8.632 -3.841 1.00 0.00 H new ATOM 0 HH TYR A 582 0.112 -9.036 -1.746 1.00 0.00 H new ATOM 260 N GLN A 583 4.687 -4.027 -2.614 1.00 0.00 N ATOM 261 CA GLN A 583 5.862 -4.550 -1.911 1.00 0.00 C ATOM 262 C GLN A 583 5.429 -5.621 -0.879 1.00 0.00 C ATOM 263 O GLN A 583 5.472 -5.372 0.330 1.00 0.00 O ATOM 264 CB GLN A 583 6.663 -3.381 -1.289 1.00 0.00 C ATOM 265 CG GLN A 583 6.762 -2.097 -2.150 1.00 0.00 C ATOM 266 CD GLN A 583 7.773 -1.075 -1.630 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.463 -1.252 -0.636 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.896 0.056 -2.292 1.00 0.00 N ATOM 0 H GLN A 583 3.970 -3.676 -1.979 1.00 0.00 H new ATOM 0 HA GLN A 583 6.532 -5.050 -2.610 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.207 -3.121 -0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.673 -3.731 -1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.033 -2.375 -3.168 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.779 -1.628 -2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.330 0.224 -3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.557 0.764 -1.973 1.00 0.00 H new ATOM 277 N PRO A 584 4.962 -6.811 -1.318 1.00 0.00 N ATOM 278 CA PRO A 584 4.380 -7.843 -0.442 1.00 0.00 C ATOM 279 C PRO A 584 5.350 -8.401 0.612 1.00 0.00 C ATOM 280 O PRO A 584 4.916 -8.840 1.680 1.00 0.00 O ATOM 281 CB PRO A 584 3.907 -8.960 -1.385 1.00 0.00 C ATOM 282 CG PRO A 584 4.727 -8.758 -2.657 1.00 0.00 C ATOM 283 CD PRO A 584 4.918 -7.249 -2.706 1.00 0.00 C ATOM 0 HA PRO A 584 3.573 -7.405 0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.081 -9.945 -0.952 1.00 0.00 H new ATOM 0 HB3 PRO A 584 2.838 -8.884 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.681 -9.284 -2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.202 -9.127 -3.538 1.00 0.00 H new ATOM 0 HD2 PRO A 584 5.838 -6.988 -3.228 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.100 -6.768 -3.242 1.00 0.00 H new ATOM 291 N HIS A 585 6.656 -8.345 0.345 1.00 0.00 N ATOM 292 CA HIS A 585 7.742 -8.721 1.259 1.00 0.00 C ATOM 293 C HIS A 585 7.974 -7.708 2.394 1.00 0.00 C ATOM 294 O HIS A 585 8.480 -8.080 3.455 1.00 0.00 O ATOM 295 CB HIS A 585 9.023 -8.923 0.432 1.00 0.00 C ATOM 296 CG HIS A 585 9.521 -7.700 -0.316 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.734 -6.790 -1.035 1.00 0.00 N ATOM 298 CD2 HIS A 585 10.832 -7.352 -0.463 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.592 -5.921 -1.596 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.856 -6.233 -1.268 1.00 0.00 N ATOM 0 H HIS A 585 7.004 -8.021 -0.557 1.00 0.00 H new ATOM 0 HA HIS A 585 7.454 -9.646 1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 585 9.814 -9.266 1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 585 8.846 -9.721 -0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.685 -7.855 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.305 -5.089 -2.222 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.692 -5.728 -1.564 1.00 0.00 H new ATOM 308 N LYS A 586 7.573 -6.445 2.192 1.00 0.00 N ATOM 309 CA LYS A 586 7.646 -5.341 3.171 1.00 0.00 C ATOM 310 C LYS A 586 6.275 -4.923 3.731 1.00 0.00 C ATOM 311 O LYS A 586 6.213 -4.124 4.663 1.00 0.00 O ATOM 312 CB LYS A 586 8.367 -4.144 2.524 1.00 0.00 C ATOM 313 CG LYS A 586 9.840 -4.459 2.217 1.00 0.00 C ATOM 314 CD LYS A 586 10.547 -3.249 1.596 1.00 0.00 C ATOM 315 CE LYS A 586 12.024 -3.576 1.349 1.00 0.00 C ATOM 316 NZ LYS A 586 12.746 -2.424 0.747 1.00 0.00 N ATOM 0 H LYS A 586 7.170 -6.147 1.303 1.00 0.00 H new ATOM 0 HA LYS A 586 8.211 -5.702 4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.855 -3.867 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.311 -3.283 3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.351 -4.751 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.899 -5.307 1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.064 -2.977 0.657 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.462 -2.388 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.499 -3.852 2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.101 -4.440 0.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.742 -2.680 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.308 -2.177 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.694 -1.608 1.389 1.00 0.00 H new ATOM 330 N LYS A 587 5.182 -5.453 3.164 1.00 0.00 N ATOM 331 CA LYS A 587 3.784 -5.035 3.392 1.00 0.00 C ATOM 332 C LYS A 587 3.560 -3.531 3.161 1.00 0.00 C ATOM 333 O LYS A 587 2.821 -2.870 3.891 1.00 0.00 O ATOM 334 CB LYS A 587 3.262 -5.566 4.746 1.00 0.00 C ATOM 335 CG LYS A 587 3.205 -7.103 4.828 1.00 0.00 C ATOM 336 CD LYS A 587 2.266 -7.722 3.776 1.00 0.00 C ATOM 337 CE LYS A 587 2.040 -9.224 3.974 1.00 0.00 C ATOM 338 NZ LYS A 587 3.290 -10.005 3.773 1.00 0.00 N ATOM 0 H LYS A 587 5.248 -6.224 2.500 1.00 0.00 H new ATOM 0 HA LYS A 587 3.165 -5.505 2.628 1.00 0.00 H new ATOM 0 HB2 LYS A 587 3.903 -5.192 5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.264 -5.164 4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 587 4.209 -7.507 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 587 2.872 -7.397 5.823 1.00 0.00 H new ATOM 0 HD2 LYS A 587 1.305 -7.209 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 587 2.682 -7.552 2.783 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.657 -9.404 4.979 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.279 -9.572 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 3.050 -10.983 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.852 -9.572 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.843 -10.008 4.654 1.00 0.00 H new ATOM 352 N ARG A 588 4.189 -3.009 2.104 1.00 0.00 N ATOM 353 CA ARG A 588 4.190 -1.588 1.716 1.00 0.00 C ATOM 354 C ARG A 588 3.605 -1.408 0.316 1.00 0.00 C ATOM 355 O ARG A 588 3.733 -2.291 -0.532 1.00 0.00 O ATOM 356 CB ARG A 588 5.628 -1.052 1.845 1.00 0.00 C ATOM 357 CG ARG A 588 5.733 0.476 1.853 1.00 0.00 C ATOM 358 CD ARG A 588 7.190 0.908 2.043 1.00 0.00 C ATOM 359 NE ARG A 588 7.290 2.358 2.265 1.00 0.00 N ATOM 360 CZ ARG A 588 8.396 3.059 2.412 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.580 2.538 2.247 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.334 4.314 2.738 1.00 0.00 N ATOM 0 H ARG A 588 4.736 -3.587 1.465 1.00 0.00 H new ATOM 0 HA ARG A 588 3.549 -1.007 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 588 6.066 -1.439 2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.224 -1.441 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.346 0.879 0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 588 5.118 0.885 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.622 0.377 2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.772 0.631 1.164 1.00 0.00 H new ATOM 0 HE ARG A 588 6.412 2.875 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.674 1.554 1.995 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.412 3.114 2.370 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.428 4.760 2.881 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.192 4.854 2.851 1.00 0.00 H new ATOM 376 N GLY A 589 2.964 -0.274 0.066 1.00 0.00 N ATOM 377 CA GLY A 589 2.448 0.102 -1.248 1.00 0.00 C ATOM 378 C GLY A 589 2.680 1.589 -1.516 1.00 0.00 C ATOM 379 O GLY A 589 2.385 2.419 -0.653 1.00 0.00 O ATOM 0 H GLY A 589 2.783 0.427 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.937 -0.492 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.382 -0.120 -1.303 1.00 0.00 H new ATOM 383 N LEU A 590 3.237 1.919 -2.690 1.00 0.00 N ATOM 384 CA LEU A 590 3.554 3.296 -3.097 1.00 0.00 C ATOM 385 C LEU A 590 2.788 3.715 -4.354 1.00 0.00 C ATOM 386 O LEU A 590 2.956 3.106 -5.410 1.00 0.00 O ATOM 387 CB LEU A 590 5.068 3.473 -3.323 1.00 0.00 C ATOM 388 CG LEU A 590 5.948 3.323 -2.072 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.392 3.690 -2.412 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.462 4.216 -0.934 1.00 0.00 C ATOM 0 H LEU A 590 3.484 1.225 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 590 3.239 3.944 -2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.394 2.744 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.240 4.461 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 590 5.887 2.285 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 590 8.014 3.583 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.761 3.028 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.433 4.722 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.108 4.083 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.491 5.258 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.440 3.945 -0.670 1.00 0.00 H new ATOM 402 N CYS A 591 1.978 4.771 -4.262 1.00 0.00 N ATOM 403 CA CYS A 591 1.177 5.263 -5.382 1.00 0.00 C ATOM 404 C CYS A 591 2.051 5.671 -6.589 1.00 0.00 C ATOM 405 O CYS A 591 3.071 6.354 -6.441 1.00 0.00 O ATOM 406 CB CYS A 591 0.320 6.426 -4.887 1.00 0.00 C ATOM 407 SG CYS A 591 -0.920 6.825 -6.141 1.00 0.00 S ATOM 0 H CYS A 591 1.859 5.311 -3.405 1.00 0.00 H new ATOM 0 HA CYS A 591 0.534 4.460 -5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 591 -0.167 6.161 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 591 0.946 7.296 -4.687 1.00 0.00 H new ATOM 0 HG CYS A 591 -2.108 6.721 -5.624 1.00 0.00 H new ATOM 412 N SER A 592 1.637 5.257 -7.790 1.00 0.00 N ATOM 413 CA SER A 592 2.330 5.557 -9.053 1.00 0.00 C ATOM 414 C SER A 592 2.044 6.981 -9.568 1.00 0.00 C ATOM 415 O SER A 592 2.827 7.541 -10.342 1.00 0.00 O ATOM 416 CB SER A 592 1.941 4.496 -10.091 1.00 0.00 C ATOM 417 OG SER A 592 2.737 4.592 -11.261 1.00 0.00 O ATOM 0 H SER A 592 0.796 4.694 -7.917 1.00 0.00 H new ATOM 0 HA SER A 592 3.405 5.523 -8.873 1.00 0.00 H new ATOM 0 HB2 SER A 592 2.052 3.503 -9.656 1.00 0.00 H new ATOM 0 HB3 SER A 592 0.890 4.613 -10.355 1.00 0.00 H new ATOM 0 HG SER A 592 2.464 3.901 -11.900 1.00 0.00 H new ATOM 423 N ARG A 593 0.944 7.604 -9.119 1.00 0.00 N ATOM 424 CA ARG A 593 0.526 8.959 -9.503 1.00 0.00 C ATOM 425 C ARG A 593 1.359 10.012 -8.766 1.00 0.00 C ATOM 426 O ARG A 593 1.296 10.117 -7.541 1.00 0.00 O ATOM 427 CB ARG A 593 -0.989 9.066 -9.256 1.00 0.00 C ATOM 428 CG ARG A 593 -1.558 10.477 -9.426 1.00 0.00 C ATOM 429 CD ARG A 593 -3.088 10.417 -9.500 1.00 0.00 C ATOM 430 NE ARG A 593 -3.682 11.766 -9.404 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.343 12.273 -8.378 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.606 11.584 -7.303 1.00 0.00 N ATOM 433 NH2 ARG A 593 -4.758 13.506 -8.412 1.00 0.00 N ATOM 0 H ARG A 593 0.302 7.165 -8.459 1.00 0.00 H new ATOM 0 HA ARG A 593 0.709 9.152 -10.560 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.505 8.394 -9.942 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.206 8.719 -8.246 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.250 11.106 -8.591 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.159 10.933 -10.332 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.391 9.949 -10.437 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.469 9.791 -8.693 1.00 0.00 H new ATOM 0 HE ARG A 593 -3.570 12.371 -10.217 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.298 10.614 -7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.119 12.015 -6.534 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -4.573 14.084 -9.232 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -5.268 13.895 -7.619 1.00 0.00 H new ATOM 447 N LEU A 594 2.112 10.826 -9.509 1.00 0.00 N ATOM 448 CA LEU A 594 3.073 11.794 -8.950 1.00 0.00 C ATOM 449 C LEU A 594 2.405 12.967 -8.202 1.00 0.00 C ATOM 450 O LEU A 594 3.014 13.551 -7.304 1.00 0.00 O ATOM 451 CB LEU A 594 3.993 12.312 -10.074 1.00 0.00 C ATOM 452 CG LEU A 594 4.839 11.237 -10.788 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.696 11.897 -11.869 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.770 10.483 -9.835 1.00 0.00 C ATOM 0 H LEU A 594 2.075 10.836 -10.528 1.00 0.00 H new ATOM 0 HA LEU A 594 3.661 11.265 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.379 12.819 -10.818 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.666 13.059 -9.653 1.00 0.00 H new ATOM 0 HG LEU A 594 4.139 10.519 -11.215 1.00 0.00 H new ATOM 0 HD11 LEU A 594 6.294 11.138 -12.373 1.00 0.00 H new ATOM 0 HD12 LEU A 594 5.050 12.391 -12.594 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.356 12.633 -11.411 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.339 9.740 -10.394 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.456 11.187 -9.364 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.178 9.984 -9.067 1.00 0.00 H new ATOM 466 N ALA A 595 1.143 13.277 -8.522 1.00 0.00 N ATOM 467 CA ALA A 595 0.319 14.255 -7.799 1.00 0.00 C ATOM 468 C ALA A 595 -0.206 13.743 -6.434 1.00 0.00 C ATOM 469 O ALA A 595 -0.754 14.524 -5.652 1.00 0.00 O ATOM 470 CB ALA A 595 -0.832 14.669 -8.727 1.00 0.00 C ATOM 0 H ALA A 595 0.655 12.846 -9.307 1.00 0.00 H new ATOM 0 HA ALA A 595 0.942 15.113 -7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.465 15.397 -8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.425 15.113 -9.635 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.424 13.791 -8.986 1.00 0.00 H new ATOM 476 N CYS A 596 -0.047 12.442 -6.154 1.00 0.00 N ATOM 477 CA CYS A 596 -0.543 11.732 -4.975 1.00 0.00 C ATOM 478 C CYS A 596 0.622 11.222 -4.104 1.00 0.00 C ATOM 479 O CYS A 596 0.820 11.705 -2.984 1.00 0.00 O ATOM 480 CB CYS A 596 -1.450 10.626 -5.521 1.00 0.00 C ATOM 481 SG CYS A 596 -2.163 9.551 -4.226 1.00 0.00 S ATOM 0 H CYS A 596 0.463 11.823 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.110 12.373 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.261 11.081 -6.089 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -0.879 10.011 -6.217 1.00 0.00 H new ATOM 0 HG CYS A 596 -1.937 8.306 -4.523 1.00 0.00 H new ATOM 486 N GLY A 597 1.442 10.313 -4.650 1.00 0.00 N ATOM 487 CA GLY A 597 2.706 9.846 -4.061 1.00 0.00 C ATOM 488 C GLY A 597 2.572 9.322 -2.623 1.00 0.00 C ATOM 489 O GLY A 597 3.344 9.718 -1.746 1.00 0.00 O ATOM 0 H GLY A 597 1.237 9.867 -5.544 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.116 9.054 -4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.424 10.666 -4.072 1.00 0.00 H new ATOM 493 N PHE A 598 1.567 8.480 -2.365 1.00 0.00 N ATOM 494 CA PHE A 598 1.159 8.049 -1.028 1.00 0.00 C ATOM 495 C PHE A 598 1.832 6.736 -0.624 1.00 0.00 C ATOM 496 O PHE A 598 2.135 5.898 -1.473 1.00 0.00 O ATOM 497 CB PHE A 598 -0.376 7.975 -0.934 1.00 0.00 C ATOM 498 CG PHE A 598 -0.885 7.758 0.484 1.00 0.00 C ATOM 499 CD1 PHE A 598 -0.561 8.668 1.515 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.672 6.635 0.788 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.039 8.467 2.825 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.162 6.448 2.094 1.00 0.00 C ATOM 503 CZ PHE A 598 -1.868 7.364 3.107 1.00 0.00 C ATOM 0 H PHE A 598 0.998 8.068 -3.105 1.00 0.00 H new ATOM 0 HA PHE A 598 1.498 8.795 -0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.802 8.898 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.733 7.164 -1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 598 0.059 9.525 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.902 5.913 0.018 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -0.770 9.157 3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.773 5.586 2.316 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.273 7.227 4.099 1.00 0.00 H new ATOM 513 N ASP A 599 2.057 6.569 0.679 1.00 0.00 N ATOM 514 CA ASP A 599 2.790 5.458 1.282 1.00 0.00 C ATOM 515 C ASP A 599 1.911 4.758 2.322 1.00 0.00 C ATOM 516 O ASP A 599 1.654 5.308 3.398 1.00 0.00 O ATOM 517 CB ASP A 599 4.089 6.022 1.880 1.00 0.00 C ATOM 518 CG ASP A 599 4.969 4.975 2.572 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.846 3.763 2.294 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.861 5.377 3.355 1.00 0.00 O ATOM 0 H ASP A 599 1.718 7.235 1.373 1.00 0.00 H new ATOM 0 HA ASP A 599 3.050 4.701 0.542 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.665 6.497 1.086 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.836 6.801 2.600 1.00 0.00 H new ATOM 525 N PHE A 600 1.413 3.565 1.986 1.00 0.00 N ATOM 526 CA PHE A 600 0.382 2.868 2.757 1.00 0.00 C ATOM 527 C PHE A 600 0.726 1.425 3.146 1.00 0.00 C ATOM 528 O PHE A 600 1.507 0.733 2.486 1.00 0.00 O ATOM 529 CB PHE A 600 -0.957 2.953 2.018 1.00 0.00 C ATOM 530 CG PHE A 600 -1.049 2.226 0.691 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.706 2.888 -0.503 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.556 0.914 0.641 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.882 2.242 -1.739 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.733 0.268 -0.594 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.402 0.935 -1.786 1.00 0.00 C ATOM 0 H PHE A 600 1.719 3.050 1.160 1.00 0.00 H new ATOM 0 HA PHE A 600 0.313 3.386 3.713 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.734 2.562 2.675 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.185 4.005 1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.308 3.891 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.810 0.401 1.557 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.618 2.750 -2.655 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.122 -0.739 -0.627 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.547 0.445 -2.737 1.00 0.00 H new ATOM 545 N CYS A 601 0.090 0.984 4.232 1.00 0.00 N ATOM 546 CA CYS A 601 0.063 -0.396 4.690 1.00 0.00 C ATOM 547 C CYS A 601 -0.915 -1.208 3.827 1.00 0.00 C ATOM 548 O CYS A 601 -2.103 -0.886 3.726 1.00 0.00 O ATOM 549 CB CYS A 601 -0.344 -0.386 6.163 1.00 0.00 C ATOM 550 SG CYS A 601 -0.509 -2.101 6.760 1.00 0.00 S ATOM 0 H CYS A 601 -0.441 1.609 4.838 1.00 0.00 H new ATOM 0 HA CYS A 601 1.041 -0.868 4.594 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.402 0.146 6.754 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.287 0.146 6.287 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.310 -2.134 8.044 1.00 0.00 H new ATOM 555 N VAL A 602 -0.423 -2.277 3.205 1.00 0.00 N ATOM 556 CA VAL A 602 -1.207 -3.104 2.267 1.00 0.00 C ATOM 557 C VAL A 602 -2.202 -4.041 2.963 1.00 0.00 C ATOM 558 O VAL A 602 -3.042 -4.647 2.295 1.00 0.00 O ATOM 559 CB VAL A 602 -0.286 -3.895 1.322 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.648 -2.947 0.562 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.527 -4.959 2.067 1.00 0.00 C ATOM 0 H VAL A 602 0.535 -2.603 3.333 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.802 -2.405 1.679 1.00 0.00 H new ATOM 0 HB VAL A 602 -0.926 -4.413 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.292 -3.525 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 602 0.055 -2.247 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.262 -2.394 1.273 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.163 -5.492 1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.148 -4.479 2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.151 -5.664 2.549 1.00 0.00 H new ATOM 571 N LEU A 603 -2.113 -4.169 4.292 1.00 0.00 N ATOM 572 CA LEU A 603 -2.958 -5.050 5.103 1.00 0.00 C ATOM 573 C LEU A 603 -4.199 -4.335 5.675 1.00 0.00 C ATOM 574 O LEU A 603 -5.244 -4.974 5.821 1.00 0.00 O ATOM 575 CB LEU A 603 -2.113 -5.653 6.237 1.00 0.00 C ATOM 576 CG LEU A 603 -0.974 -6.586 5.784 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.206 -7.091 7.005 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.489 -7.804 5.012 1.00 0.00 C ATOM 0 H LEU A 603 -1.433 -3.649 4.847 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.335 -5.839 4.452 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -1.683 -4.839 6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -2.773 -6.209 6.903 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.332 -6.003 5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 603 0.599 -7.751 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 603 0.215 -6.244 7.546 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -0.883 -7.639 7.660 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -0.647 -8.429 4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.162 -8.379 5.647 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.025 -7.471 4.123 1.00 0.00 H new ATOM 590 N CYS A 604 -4.096 -3.032 5.982 1.00 0.00 N ATOM 591 CA CYS A 604 -5.170 -2.230 6.595 1.00 0.00 C ATOM 592 C CYS A 604 -5.486 -0.877 5.912 1.00 0.00 C ATOM 593 O CYS A 604 -6.392 -0.157 6.347 1.00 0.00 O ATOM 594 CB CYS A 604 -4.924 -2.104 8.104 1.00 0.00 C ATOM 595 SG CYS A 604 -3.437 -1.160 8.545 1.00 0.00 S ATOM 0 H CYS A 604 -3.247 -2.494 5.808 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.093 -2.785 6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -5.791 -1.628 8.563 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -4.845 -3.103 8.532 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.430 -1.582 7.840 1.00 0.00 H new ATOM 600 N LEU A 605 -4.797 -0.566 4.810 1.00 0.00 N ATOM 601 CA LEU A 605 -5.057 0.560 3.893 1.00 0.00 C ATOM 602 C LEU A 605 -5.035 1.959 4.548 1.00 0.00 C ATOM 603 O LEU A 605 -5.704 2.891 4.095 1.00 0.00 O ATOM 604 CB LEU A 605 -6.304 0.267 3.028 1.00 0.00 C ATOM 605 CG LEU A 605 -6.143 -0.905 2.042 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.471 -1.154 1.326 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.081 -0.626 0.974 1.00 0.00 C ATOM 0 H LEU A 605 -3.996 -1.122 4.512 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.203 0.626 3.219 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.145 0.056 3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.558 1.165 2.465 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.832 -1.772 2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.358 -1.983 0.628 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.239 -1.399 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.764 -0.257 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -5.005 -1.482 0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.363 0.258 0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.118 -0.455 1.455 1.00 0.00 H new ATOM 619 N CYS A 606 -4.228 2.114 5.598 1.00 0.00 N ATOM 620 CA CYS A 606 -3.890 3.395 6.229 1.00 0.00 C ATOM 621 C CYS A 606 -2.448 3.803 5.881 1.00 0.00 C ATOM 622 O CYS A 606 -1.706 3.029 5.268 1.00 0.00 O ATOM 623 CB CYS A 606 -4.103 3.274 7.747 1.00 0.00 C ATOM 624 SG CYS A 606 -5.853 2.943 8.100 1.00 0.00 S ATOM 0 H CYS A 606 -3.773 1.322 6.051 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.542 4.182 5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.484 2.471 8.147 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -3.791 4.194 8.241 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.221 1.857 7.488 1.00 0.00 H new ATOM 630 N ALA A 607 -2.030 5.006 6.292 1.00 0.00 N ATOM 631 CA ALA A 607 -0.642 5.453 6.156 1.00 0.00 C ATOM 632 C ALA A 607 0.332 4.422 6.764 1.00 0.00 C ATOM 633 O ALA A 607 0.087 3.875 7.845 1.00 0.00 O ATOM 634 CB ALA A 607 -0.489 6.834 6.804 1.00 0.00 C ATOM 0 H ALA A 607 -2.644 5.694 6.727 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.390 5.537 5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.543 7.170 6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.151 7.544 6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -0.750 6.771 7.860 1.00 0.00 H new ATOM 640 N TYR A 608 1.418 4.131 6.047 1.00 0.00 N ATOM 641 CA TYR A 608 2.334 3.030 6.351 1.00 0.00 C ATOM 642 C TYR A 608 2.956 3.145 7.752 1.00 0.00 C ATOM 643 O TYR A 608 3.476 4.198 8.134 1.00 0.00 O ATOM 644 CB TYR A 608 3.406 2.983 5.262 1.00 0.00 C ATOM 645 CG TYR A 608 4.435 1.881 5.400 1.00 0.00 C ATOM 646 CD1 TYR A 608 4.039 0.527 5.396 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.800 2.218 5.443 1.00 0.00 C ATOM 648 CE1 TYR A 608 5.013 -0.490 5.380 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.775 1.207 5.410 1.00 0.00 C ATOM 650 CZ TYR A 608 6.381 -0.147 5.343 1.00 0.00 C ATOM 651 OH TYR A 608 7.322 -1.104 5.137 1.00 0.00 O ATOM 0 H TYR A 608 1.691 4.665 5.222 1.00 0.00 H new ATOM 0 HA TYR A 608 1.771 2.097 6.361 1.00 0.00 H new ATOM 0 HB2 TYR A 608 2.912 2.875 4.296 1.00 0.00 H new ATOM 0 HB3 TYR A 608 3.926 3.941 5.248 1.00 0.00 H new ATOM 0 HD1 TYR A 608 2.990 0.271 5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 608 6.099 3.254 5.501 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.714 -1.528 5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.823 1.465 5.436 1.00 0.00 H new ATOM 0 HH TYR A 608 6.883 -1.968 4.991 1.00 0.00 H new ATOM 661 N HIS A 609 2.895 2.046 8.511 1.00 0.00 N ATOM 662 CA HIS A 609 3.235 1.998 9.940 1.00 0.00 C ATOM 663 C HIS A 609 4.326 0.964 10.296 1.00 0.00 C ATOM 664 O HIS A 609 4.483 0.588 11.461 1.00 0.00 O ATOM 665 CB HIS A 609 1.937 1.860 10.755 1.00 0.00 C ATOM 666 CG HIS A 609 1.175 0.580 10.505 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.526 -0.666 10.962 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.005 0.438 9.822 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.587 -1.539 10.583 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.375 -0.923 9.858 1.00 0.00 N ATOM 0 H HIS A 609 2.601 1.142 8.141 1.00 0.00 H new ATOM 0 HA HIS A 609 3.712 2.939 10.215 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.180 1.922 11.816 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.288 2.705 10.527 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.556 1.231 9.339 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.595 -2.592 10.823 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.195 -1.352 9.428 1.00 0.00 H new