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 152:sc= 1.35 USER MOD Set 1.2: A 604 CYS SG : rot -49:sc= 1.52 USER MOD Set 1.3: A 609 HIS : no HD1:sc= 0.916 K(o=3.8,f=-2.1!) USER MOD Set 2.1: A 573 CYS SG : rot 160:sc= 1.59 USER MOD Set 2.2: A 576 CYS SG : rot -50:sc= 2.8 USER MOD Set 2.3: A 591 CYS SG : rot 176:sc= 1.66 USER MOD Set 2.4: A 596 CYS SG : rot 170:sc= 2.34 USER MOD Single : A 571 LYS NZ :NH3+ -178:sc= 1.11 (180deg=1.11) USER MOD Single : A 577 GLN : amide:sc= 0.899 K(o=0.9,f=0) USER MOD Single : A 578 SER OG : rot 180:sc=-0.00857 USER MOD Single : A 581 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 582 TYR OH : rot 180:sc= 0 USER MOD Single : A 583 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 585 HIS : no HD1:sc= 0.239 K(o=0.24,f=-2.5!) USER MOD Single : A 586 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 592 SER OG : rot 141:sc= 1.25 USER MOD Single : A 606 CYS SG : rot 60:sc= 0.21 USER MOD Single : A 608 TYR OH : rot -1:sc= 0.476 USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 570 -1.077 -5.915 -7.904 1.00 0.00 N ATOM 53 CA LEU A 570 -0.969 -4.481 -7.625 1.00 0.00 C ATOM 54 C LEU A 570 -2.263 -4.022 -6.938 1.00 0.00 C ATOM 55 O LEU A 570 -3.359 -4.353 -7.402 1.00 0.00 O ATOM 56 CB LEU A 570 -0.750 -3.687 -8.929 1.00 0.00 C ATOM 57 CG LEU A 570 0.604 -3.933 -9.619 1.00 0.00 C ATOM 58 CD1 LEU A 570 0.643 -3.215 -10.954 1.00 0.00 C ATOM 59 CD2 LEU A 570 1.780 -3.396 -8.811 1.00 0.00 C ATOM 0 HA LEU A 570 -0.113 -4.299 -6.975 1.00 0.00 H new ATOM 0 HB2 LEU A 570 -1.548 -3.937 -9.628 1.00 0.00 H new ATOM 0 HB3 LEU A 570 -0.841 -2.623 -8.709 1.00 0.00 H new ATOM 0 HG LEU A 570 0.694 -5.014 -9.726 1.00 0.00 H new ATOM 0 HD11 LEU A 570 1.604 -3.394 -11.436 1.00 0.00 H new ATOM 0 HD12 LEU A 570 -0.158 -3.589 -11.592 1.00 0.00 H new ATOM 0 HD13 LEU A 570 0.511 -2.145 -10.796 1.00 0.00 H new ATOM 0 HD21 LEU A 570 2.709 -3.597 -9.344 1.00 0.00 H new ATOM 0 HD22 LEU A 570 1.666 -2.321 -8.673 1.00 0.00 H new ATOM 0 HD23 LEU A 570 1.807 -3.886 -7.838 1.00 0.00 H new ATOM 71 N LYS A 571 -2.147 -3.266 -5.841 1.00 0.00 N ATOM 72 CA LYS A 571 -3.297 -2.756 -5.071 1.00 0.00 C ATOM 73 C LYS A 571 -3.629 -1.295 -5.419 1.00 0.00 C ATOM 74 O LYS A 571 -2.715 -0.520 -5.719 1.00 0.00 O ATOM 75 CB LYS A 571 -3.096 -2.930 -3.553 1.00 0.00 C ATOM 76 CG LYS A 571 -2.743 -4.371 -3.149 1.00 0.00 C ATOM 77 CD LYS A 571 -3.089 -4.635 -1.676 1.00 0.00 C ATOM 78 CE LYS A 571 -2.643 -6.047 -1.277 1.00 0.00 C ATOM 79 NZ LYS A 571 -3.325 -6.517 -0.042 1.00 0.00 N ATOM 0 H LYS A 571 -1.245 -2.986 -5.455 1.00 0.00 H new ATOM 0 HA LYS A 571 -4.154 -3.362 -5.363 1.00 0.00 H new ATOM 0 HB2 LYS A 571 -2.302 -2.261 -3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 571 -4.006 -2.627 -3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 571 -3.284 -5.072 -3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 571 -1.680 -4.548 -3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 571 -2.599 -3.897 -1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 571 -4.162 -4.526 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 571 -2.854 -6.738 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 571 -1.564 -6.056 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 571 -2.971 -7.461 0.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 571 -3.132 -5.854 0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 571 -4.350 -6.565 -0.209 1.00 0.00 H new ATOM 93 N PRO A 572 -4.910 -0.891 -5.347 1.00 0.00 N ATOM 94 CA PRO A 572 -5.312 0.502 -5.498 1.00 0.00 C ATOM 95 C PRO A 572 -4.894 1.335 -4.279 1.00 0.00 C ATOM 96 O PRO A 572 -5.111 0.942 -3.128 1.00 0.00 O ATOM 97 CB PRO A 572 -6.832 0.471 -5.673 1.00 0.00 C ATOM 98 CG PRO A 572 -7.258 -0.783 -4.909 1.00 0.00 C ATOM 99 CD PRO A 572 -6.067 -1.729 -5.072 1.00 0.00 C ATOM 0 HA PRO A 572 -4.827 0.974 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 572 -7.301 1.367 -5.266 1.00 0.00 H new ATOM 0 HB3 PRO A 572 -7.113 0.414 -6.725 1.00 0.00 H new ATOM 0 HG2 PRO A 572 -7.455 -0.565 -3.859 1.00 0.00 H new ATOM 0 HG3 PRO A 572 -8.170 -1.213 -5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 572 -5.913 -2.319 -4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 572 -6.239 -2.433 -5.886 1.00 0.00 H new ATOM 107 N CYS A 573 -4.336 2.515 -4.541 1.00 0.00 N ATOM 108 CA CYS A 573 -4.003 3.529 -3.549 1.00 0.00 C ATOM 109 C CYS A 573 -5.238 3.953 -2.720 1.00 0.00 C ATOM 110 O CYS A 573 -6.298 4.249 -3.288 1.00 0.00 O ATOM 111 CB CYS A 573 -3.391 4.685 -4.336 1.00 0.00 C ATOM 112 SG CYS A 573 -3.202 6.260 -3.414 1.00 0.00 S ATOM 0 H CYS A 573 -4.095 2.800 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 573 -3.299 3.152 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 573 -2.410 4.376 -4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 573 -4.010 4.871 -5.214 1.00 0.00 H new ATOM 0 HG CYS A 573 -2.316 7.005 -4.005 1.00 0.00 H new ATOM 117 N PRO A 574 -5.130 4.022 -1.384 1.00 0.00 N ATOM 118 CA PRO A 574 -6.229 4.387 -0.490 1.00 0.00 C ATOM 119 C PRO A 574 -6.665 5.860 -0.618 1.00 0.00 C ATOM 120 O PRO A 574 -7.721 6.228 -0.096 1.00 0.00 O ATOM 121 CB PRO A 574 -5.711 4.049 0.913 1.00 0.00 C ATOM 122 CG PRO A 574 -4.207 4.229 0.774 1.00 0.00 C ATOM 123 CD PRO A 574 -3.927 3.736 -0.628 1.00 0.00 C ATOM 0 HA PRO A 574 -7.138 3.839 -0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 574 -6.129 4.714 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 574 -5.971 3.031 1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 574 -3.913 5.271 0.900 1.00 0.00 H new ATOM 0 HG3 PRO A 574 -3.662 3.651 1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 574 -3.063 4.243 -1.058 1.00 0.00 H new ATOM 0 HD3 PRO A 574 -3.705 2.669 -0.632 1.00 0.00 H new ATOM 131 N ARG A 575 -5.891 6.704 -1.322 1.00 0.00 N ATOM 132 CA ARG A 575 -6.229 8.110 -1.607 1.00 0.00 C ATOM 133 C ARG A 575 -6.915 8.322 -2.958 1.00 0.00 C ATOM 134 O ARG A 575 -7.918 9.035 -3.020 1.00 0.00 O ATOM 135 CB ARG A 575 -4.978 8.972 -1.553 1.00 0.00 C ATOM 136 CG ARG A 575 -4.433 9.124 -0.130 1.00 0.00 C ATOM 137 CD ARG A 575 -3.322 10.168 -0.165 1.00 0.00 C ATOM 138 NE ARG A 575 -3.838 11.551 -0.200 1.00 0.00 N ATOM 139 CZ ARG A 575 -3.825 12.402 -1.213 1.00 0.00 C ATOM 140 NH1 ARG A 575 -3.353 12.116 -2.393 1.00 0.00 N ATOM 141 NH2 ARG A 575 -4.313 13.600 -1.053 1.00 0.00 N ATOM 0 H ARG A 575 -4.994 6.422 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 575 -6.941 8.403 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 575 -4.209 8.532 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 575 -5.202 9.958 -1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 575 -5.226 9.433 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 575 -4.050 8.171 0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 575 -2.686 10.044 0.711 1.00 0.00 H new ATOM 0 HD3 ARG A 575 -2.696 9.996 -1.040 1.00 0.00 H new ATOM 0 HE ARG A 575 -4.257 11.893 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 575 -2.965 11.191 -2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 575 -3.372 12.817 -3.134 1.00 0.00 H new ATOM 0 HH21 ARG A 575 -4.702 13.876 -0.151 1.00 0.00 H new ATOM 0 HH22 ARG A 575 -4.306 14.261 -1.830 1.00 0.00 H new ATOM 155 N CYS A 576 -6.362 7.728 -4.020 1.00 0.00 N ATOM 156 CA CYS A 576 -6.728 8.017 -5.414 1.00 0.00 C ATOM 157 C CYS A 576 -6.960 6.782 -6.310 1.00 0.00 C ATOM 158 O CYS A 576 -7.229 6.927 -7.506 1.00 0.00 O ATOM 159 CB CYS A 576 -5.664 8.966 -5.985 1.00 0.00 C ATOM 160 SG CYS A 576 -4.141 8.050 -6.335 1.00 0.00 S ATOM 0 H CYS A 576 -5.633 7.019 -3.935 1.00 0.00 H new ATOM 0 HA CYS A 576 -7.711 8.488 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 576 -6.034 9.434 -6.897 1.00 0.00 H new ATOM 0 HB3 CYS A 576 -5.461 9.768 -5.275 1.00 0.00 H new ATOM 0 HG CYS A 576 -3.802 7.355 -5.290 1.00 0.00 H new ATOM 165 N GLN A 577 -6.865 5.573 -5.747 1.00 0.00 N ATOM 166 CA GLN A 577 -7.122 4.282 -6.403 1.00 0.00 C ATOM 167 C GLN A 577 -6.201 3.950 -7.600 1.00 0.00 C ATOM 168 O GLN A 577 -6.458 2.987 -8.326 1.00 0.00 O ATOM 169 CB GLN A 577 -8.627 4.114 -6.716 1.00 0.00 C ATOM 170 CG GLN A 577 -9.582 4.288 -5.519 1.00 0.00 C ATOM 171 CD GLN A 577 -9.655 3.062 -4.608 1.00 0.00 C ATOM 172 OE1 GLN A 577 -10.509 2.198 -4.756 1.00 0.00 O ATOM 173 NE2 GLN A 577 -8.780 2.920 -3.636 1.00 0.00 N ATOM 0 H GLN A 577 -6.593 5.460 -4.771 1.00 0.00 H new ATOM 0 HA GLN A 577 -6.843 3.521 -5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 577 -8.902 4.836 -7.485 1.00 0.00 H new ATOM 0 HB3 GLN A 577 -8.783 3.122 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 577 -9.261 5.148 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 577 -10.581 4.512 -5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 577 -8.058 3.626 -3.492 1.00 0.00 H new ATOM 0 HE22 GLN A 577 -8.823 2.103 -3.026 1.00 0.00 H new ATOM 182 N SER A 578 -5.099 4.688 -7.790 1.00 0.00 N ATOM 183 CA SER A 578 -4.040 4.349 -8.751 1.00 0.00 C ATOM 184 C SER A 578 -3.407 2.982 -8.418 1.00 0.00 C ATOM 185 O SER A 578 -3.267 2.677 -7.229 1.00 0.00 O ATOM 186 CB SER A 578 -2.965 5.441 -8.703 1.00 0.00 C ATOM 187 OG SER A 578 -2.113 5.369 -9.825 1.00 0.00 O ATOM 0 H SER A 578 -4.915 5.548 -7.274 1.00 0.00 H new ATOM 0 HA SER A 578 -4.473 4.286 -9.749 1.00 0.00 H new ATOM 0 HB2 SER A 578 -3.440 6.421 -8.667 1.00 0.00 H new ATOM 0 HB3 SER A 578 -2.378 5.337 -7.790 1.00 0.00 H new ATOM 0 HG SER A 578 -1.438 6.078 -9.769 1.00 0.00 H new ATOM 193 N PRO A 579 -3.010 2.150 -9.406 1.00 0.00 N ATOM 194 CA PRO A 579 -2.302 0.887 -9.172 1.00 0.00 C ATOM 195 C PRO A 579 -0.884 1.155 -8.647 1.00 0.00 C ATOM 196 O PRO A 579 0.080 1.297 -9.405 1.00 0.00 O ATOM 197 CB PRO A 579 -2.309 0.148 -10.516 1.00 0.00 C ATOM 198 CG PRO A 579 -2.371 1.289 -11.533 1.00 0.00 C ATOM 199 CD PRO A 579 -3.222 2.346 -10.832 1.00 0.00 C ATOM 0 HA PRO A 579 -2.783 0.277 -8.407 1.00 0.00 H new ATOM 0 HB2 PRO A 579 -1.415 -0.461 -10.647 1.00 0.00 H new ATOM 0 HB3 PRO A 579 -3.166 -0.520 -10.605 1.00 0.00 H new ATOM 0 HG2 PRO A 579 -1.377 1.668 -11.772 1.00 0.00 H new ATOM 0 HG3 PRO A 579 -2.824 0.967 -12.471 1.00 0.00 H new ATOM 0 HD2 PRO A 579 -2.926 3.350 -11.136 1.00 0.00 H new ATOM 0 HD3 PRO A 579 -4.275 2.233 -11.089 1.00 0.00 H new ATOM 207 N ALA A 580 -0.774 1.256 -7.326 1.00 0.00 N ATOM 208 CA ALA A 580 0.442 1.583 -6.595 1.00 0.00 C ATOM 209 C ALA A 580 1.511 0.485 -6.729 1.00 0.00 C ATOM 210 O ALA A 580 1.181 -0.703 -6.809 1.00 0.00 O ATOM 211 CB ALA A 580 0.031 1.785 -5.134 1.00 0.00 C ATOM 0 H ALA A 580 -1.571 1.104 -6.707 1.00 0.00 H new ATOM 0 HA ALA A 580 0.899 2.485 -7.003 1.00 0.00 H new ATOM 0 HB1 ALA A 580 0.910 2.033 -4.540 1.00 0.00 H new ATOM 0 HB2 ALA A 580 -0.693 2.598 -5.069 1.00 0.00 H new ATOM 0 HB3 ALA A 580 -0.418 0.868 -4.752 1.00 0.00 H new ATOM 217 N LYS A 581 2.795 0.868 -6.689 1.00 0.00 N ATOM 218 CA LYS A 581 3.942 -0.051 -6.673 1.00 0.00 C ATOM 219 C LYS A 581 3.862 -0.939 -5.433 1.00 0.00 C ATOM 220 O LYS A 581 4.064 -0.472 -4.310 1.00 0.00 O ATOM 221 CB LYS A 581 5.261 0.744 -6.719 1.00 0.00 C ATOM 222 CG LYS A 581 6.464 -0.168 -7.006 1.00 0.00 C ATOM 223 CD LYS A 581 7.757 0.651 -7.117 1.00 0.00 C ATOM 224 CE LYS A 581 8.948 -0.275 -7.392 1.00 0.00 C ATOM 225 NZ LYS A 581 10.213 0.489 -7.557 1.00 0.00 N ATOM 0 H LYS A 581 3.072 1.850 -6.666 1.00 0.00 H new ATOM 0 HA LYS A 581 3.915 -0.691 -7.555 1.00 0.00 H new ATOM 0 HB2 LYS A 581 5.196 1.513 -7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 581 5.411 1.256 -5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 581 6.564 -0.907 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 581 6.296 -0.718 -7.932 1.00 0.00 H new ATOM 0 HD2 LYS A 581 7.664 1.384 -7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 581 7.924 1.207 -6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 581 9.055 -0.983 -6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 581 8.755 -0.858 -8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 581 10.995 -0.171 -7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 581 10.119 1.147 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 581 10.410 1.026 -6.688 1.00 0.00 H new ATOM 239 N TYR A 582 3.529 -2.207 -5.645 1.00 0.00 N ATOM 240 CA TYR A 582 3.255 -3.168 -4.580 1.00 0.00 C ATOM 241 C TYR A 582 4.549 -3.829 -4.086 1.00 0.00 C ATOM 242 O TYR A 582 5.387 -4.252 -4.886 1.00 0.00 O ATOM 243 CB TYR A 582 2.243 -4.195 -5.104 1.00 0.00 C ATOM 244 CG TYR A 582 1.771 -5.236 -4.118 1.00 0.00 C ATOM 245 CD1 TYR A 582 1.480 -4.894 -2.785 1.00 0.00 C ATOM 246 CD2 TYR A 582 1.609 -6.559 -4.560 1.00 0.00 C ATOM 247 CE1 TYR A 582 1.075 -5.888 -1.877 1.00 0.00 C ATOM 248 CE2 TYR A 582 1.189 -7.556 -3.656 1.00 0.00 C ATOM 249 CZ TYR A 582 0.922 -7.223 -2.311 1.00 0.00 C ATOM 250 OH TYR A 582 0.513 -8.187 -1.442 1.00 0.00 O ATOM 0 H TYR A 582 3.440 -2.605 -6.580 1.00 0.00 H new ATOM 0 HA TYR A 582 2.827 -2.658 -3.717 1.00 0.00 H new ATOM 0 HB2 TYR A 582 1.371 -3.657 -5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 582 2.688 -4.709 -5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 582 1.568 -3.868 -2.459 1.00 0.00 H new ATOM 0 HD2 TYR A 582 1.806 -6.812 -5.591 1.00 0.00 H new ATOM 0 HE1 TYR A 582 0.881 -5.630 -0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 582 1.072 -8.575 -3.993 1.00 0.00 H new ATOM 0 HH TYR A 582 0.460 -9.047 -1.909 1.00 0.00 H new ATOM 260 N GLN A 583 4.711 -3.914 -2.764 1.00 0.00 N ATOM 261 CA GLN A 583 5.913 -4.413 -2.094 1.00 0.00 C ATOM 262 C GLN A 583 5.529 -5.513 -1.078 1.00 0.00 C ATOM 263 O GLN A 583 5.554 -5.274 0.134 1.00 0.00 O ATOM 264 CB GLN A 583 6.670 -3.234 -1.442 1.00 0.00 C ATOM 265 CG GLN A 583 6.774 -1.949 -2.296 1.00 0.00 C ATOM 266 CD GLN A 583 7.729 -0.903 -1.721 1.00 0.00 C ATOM 267 OE1 GLN A 583 8.298 -1.028 -0.644 1.00 0.00 O ATOM 268 NE2 GLN A 583 7.943 0.186 -2.426 1.00 0.00 N ATOM 0 H GLN A 583 3.984 -3.627 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 583 6.588 -4.870 -2.818 1.00 0.00 H new ATOM 0 HB2 GLN A 583 6.177 -2.985 -0.502 1.00 0.00 H new ATOM 0 HB3 GLN A 583 7.678 -3.566 -1.194 1.00 0.00 H new ATOM 0 HG2 GLN A 583 7.104 -2.216 -3.300 1.00 0.00 H new ATOM 0 HG3 GLN A 583 5.782 -1.507 -2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 583 7.479 0.310 -3.326 1.00 0.00 H new ATOM 0 HE22 GLN A 583 8.573 0.906 -2.073 1.00 0.00 H new ATOM 277 N PRO A 584 5.126 -6.720 -1.530 1.00 0.00 N ATOM 278 CA PRO A 584 4.631 -7.793 -0.655 1.00 0.00 C ATOM 279 C PRO A 584 5.674 -8.284 0.365 1.00 0.00 C ATOM 280 O PRO A 584 5.318 -8.688 1.473 1.00 0.00 O ATOM 281 CB PRO A 584 4.204 -8.924 -1.601 1.00 0.00 C ATOM 282 CG PRO A 584 5.003 -8.670 -2.878 1.00 0.00 C ATOM 283 CD PRO A 584 5.102 -7.150 -2.921 1.00 0.00 C ATOM 0 HA PRO A 584 3.807 -7.428 -0.041 1.00 0.00 H new ATOM 0 HB2 PRO A 584 4.430 -9.903 -1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 584 3.131 -8.899 -1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 584 5.987 -9.138 -2.839 1.00 0.00 H new ATOM 0 HG3 PRO A 584 4.496 -9.067 -3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 584 6.002 -6.830 -3.446 1.00 0.00 H new ATOM 0 HD3 PRO A 584 4.254 -6.717 -3.451 1.00 0.00 H new ATOM 291 N HIS A 585 6.963 -8.182 0.030 1.00 0.00 N ATOM 292 CA HIS A 585 8.108 -8.482 0.903 1.00 0.00 C ATOM 293 C HIS A 585 8.310 -7.468 2.043 1.00 0.00 C ATOM 294 O HIS A 585 8.981 -7.782 3.029 1.00 0.00 O ATOM 295 CB HIS A 585 9.369 -8.585 0.028 1.00 0.00 C ATOM 296 CG HIS A 585 9.754 -7.322 -0.714 1.00 0.00 C ATOM 297 ND1 HIS A 585 8.888 -6.491 -1.439 1.00 0.00 N ATOM 298 CD2 HIS A 585 11.027 -6.847 -0.852 1.00 0.00 C ATOM 299 CE1 HIS A 585 9.662 -5.542 -1.992 1.00 0.00 C ATOM 300 NE2 HIS A 585 10.949 -5.730 -1.655 1.00 0.00 N ATOM 0 H HIS A 585 7.253 -7.874 -0.898 1.00 0.00 H new ATOM 0 HA HIS A 585 7.903 -9.428 1.404 1.00 0.00 H new ATOM 0 HB2 HIS A 585 10.205 -8.883 0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 585 9.220 -9.382 -0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 585 11.922 -7.266 -0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 585 9.300 -4.741 -2.619 1.00 0.00 H new ATOM 0 HE2 HIS A 585 11.734 -5.146 -1.944 1.00 0.00 H new ATOM 308 N LYS A 586 7.709 -6.273 1.934 1.00 0.00 N ATOM 309 CA LYS A 586 7.732 -5.186 2.934 1.00 0.00 C ATOM 310 C LYS A 586 6.336 -4.814 3.467 1.00 0.00 C ATOM 311 O LYS A 586 6.218 -3.878 4.260 1.00 0.00 O ATOM 312 CB LYS A 586 8.446 -3.960 2.327 1.00 0.00 C ATOM 313 CG LYS A 586 9.923 -4.240 2.011 1.00 0.00 C ATOM 314 CD LYS A 586 10.616 -2.989 1.459 1.00 0.00 C ATOM 315 CE LYS A 586 12.096 -3.290 1.193 1.00 0.00 C ATOM 316 NZ LYS A 586 12.811 -2.102 0.659 1.00 0.00 N ATOM 0 H LYS A 586 7.167 -6.023 1.107 1.00 0.00 H new ATOM 0 HA LYS A 586 8.283 -5.546 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 586 7.933 -3.659 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 586 8.378 -3.123 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 586 10.434 -4.574 2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 586 9.996 -5.050 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 586 10.129 -2.669 0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 586 10.524 -2.168 2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 586 12.573 -3.617 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 586 12.178 -4.113 0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 586 13.809 -2.344 0.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 586 12.372 -1.806 -0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 586 12.754 -1.324 1.347 1.00 0.00 H new ATOM 330 N LYS A 587 5.282 -5.507 3.006 1.00 0.00 N ATOM 331 CA LYS A 587 3.852 -5.188 3.213 1.00 0.00 C ATOM 332 C LYS A 587 3.527 -3.699 2.996 1.00 0.00 C ATOM 333 O LYS A 587 2.771 -3.081 3.750 1.00 0.00 O ATOM 334 CB LYS A 587 3.356 -5.773 4.549 1.00 0.00 C ATOM 335 CG LYS A 587 3.136 -7.287 4.418 1.00 0.00 C ATOM 336 CD LYS A 587 2.633 -7.895 5.734 1.00 0.00 C ATOM 337 CE LYS A 587 2.012 -9.283 5.523 1.00 0.00 C ATOM 338 NZ LYS A 587 3.010 -10.292 5.072 1.00 0.00 N ATOM 0 H LYS A 587 5.407 -6.352 2.448 1.00 0.00 H new ATOM 0 HA LYS A 587 3.275 -5.683 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 587 4.084 -5.571 5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 587 2.426 -5.287 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 587 2.415 -7.484 3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 587 4.070 -7.768 4.126 1.00 0.00 H new ATOM 0 HD2 LYS A 587 3.461 -7.971 6.439 1.00 0.00 H new ATOM 0 HD3 LYS A 587 1.894 -7.231 6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 587 1.556 -9.619 6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 587 1.213 -9.212 4.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 587 2.541 -11.211 4.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 587 3.428 -9.988 4.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 587 3.760 -10.382 5.787 1.00 0.00 H new ATOM 352 N ARG A 588 4.113 -3.127 1.943 1.00 0.00 N ATOM 353 CA ARG A 588 4.095 -1.690 1.630 1.00 0.00 C ATOM 354 C ARG A 588 3.548 -1.443 0.225 1.00 0.00 C ATOM 355 O ARG A 588 3.688 -2.289 -0.659 1.00 0.00 O ATOM 356 CB ARG A 588 5.519 -1.150 1.844 1.00 0.00 C ATOM 357 CG ARG A 588 5.635 0.372 1.937 1.00 0.00 C ATOM 358 CD ARG A 588 7.049 0.719 2.418 1.00 0.00 C ATOM 359 NE ARG A 588 7.213 2.163 2.635 1.00 0.00 N ATOM 360 CZ ARG A 588 8.320 2.781 2.994 1.00 0.00 C ATOM 361 NH1 ARG A 588 9.471 2.170 3.060 1.00 0.00 N ATOM 362 NH2 ARG A 588 8.293 4.041 3.308 1.00 0.00 N ATOM 0 H ARG A 588 4.635 -3.670 1.255 1.00 0.00 H new ATOM 0 HA ARG A 588 3.419 -1.149 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 588 5.921 -1.585 2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 588 6.148 -1.496 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 588 5.442 0.827 0.966 1.00 0.00 H new ATOM 0 HG3 ARG A 588 4.891 0.768 2.628 1.00 0.00 H new ATOM 0 HD2 ARG A 588 7.258 0.186 3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 588 7.777 0.377 1.683 1.00 0.00 H new ATOM 0 HE ARG A 588 6.387 2.745 2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 588 9.536 1.179 2.829 1.00 0.00 H new ATOM 0 HH12 ARG A 588 10.306 2.684 3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 588 7.413 4.556 3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 588 9.152 4.516 3.585 1.00 0.00 H new ATOM 376 N GLY A 589 2.919 -0.295 0.012 1.00 0.00 N ATOM 377 CA GLY A 589 2.447 0.144 -1.300 1.00 0.00 C ATOM 378 C GLY A 589 2.715 1.638 -1.494 1.00 0.00 C ATOM 379 O GLY A 589 2.416 2.436 -0.603 1.00 0.00 O ATOM 0 H GLY A 589 2.718 0.371 0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 589 2.948 -0.426 -2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 589 1.380 -0.055 -1.394 1.00 0.00 H new ATOM 383 N LEU A 590 3.313 2.005 -2.634 1.00 0.00 N ATOM 384 CA LEU A 590 3.665 3.390 -2.977 1.00 0.00 C ATOM 385 C LEU A 590 2.910 3.875 -4.216 1.00 0.00 C ATOM 386 O LEU A 590 3.016 3.261 -5.279 1.00 0.00 O ATOM 387 CB LEU A 590 5.183 3.542 -3.184 1.00 0.00 C ATOM 388 CG LEU A 590 6.046 3.345 -1.929 1.00 0.00 C ATOM 389 CD1 LEU A 590 7.499 3.708 -2.244 1.00 0.00 C ATOM 390 CD2 LEU A 590 5.564 4.212 -0.768 1.00 0.00 C ATOM 0 H LEU A 590 3.571 1.335 -3.359 1.00 0.00 H new ATOM 0 HA LEU A 590 3.365 4.014 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 590 5.502 2.824 -3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 590 5.379 4.536 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 590 5.965 2.299 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 590 8.110 3.568 -1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 590 7.869 3.066 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 590 7.553 4.749 -2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 590 6.201 4.043 0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 590 5.611 5.263 -1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 590 4.535 3.950 -0.520 1.00 0.00 H new ATOM 402 N CYS A 591 2.167 4.977 -4.091 1.00 0.00 N ATOM 403 CA CYS A 591 1.288 5.469 -5.148 1.00 0.00 C ATOM 404 C CYS A 591 2.034 5.757 -6.468 1.00 0.00 C ATOM 405 O CYS A 591 3.147 6.296 -6.487 1.00 0.00 O ATOM 406 CB CYS A 591 0.538 6.705 -4.655 1.00 0.00 C ATOM 407 SG CYS A 591 -0.755 7.084 -5.857 1.00 0.00 S ATOM 0 H CYS A 591 2.160 5.554 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 591 0.574 4.678 -5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 591 0.104 6.521 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 591 1.220 7.549 -4.549 1.00 0.00 H new ATOM 0 HG CYS A 591 -1.469 8.081 -5.426 1.00 0.00 H new ATOM 412 N SER A 592 1.372 5.416 -7.573 1.00 0.00 N ATOM 413 CA SER A 592 1.848 5.623 -8.944 1.00 0.00 C ATOM 414 C SER A 592 1.430 6.982 -9.533 1.00 0.00 C ATOM 415 O SER A 592 1.896 7.346 -10.617 1.00 0.00 O ATOM 416 CB SER A 592 1.388 4.451 -9.817 1.00 0.00 C ATOM 417 OG SER A 592 2.019 3.258 -9.381 1.00 0.00 O ATOM 0 H SER A 592 0.455 4.971 -7.539 1.00 0.00 H new ATOM 0 HA SER A 592 2.937 5.651 -8.923 1.00 0.00 H new ATOM 0 HB2 SER A 592 0.305 4.344 -9.759 1.00 0.00 H new ATOM 0 HB3 SER A 592 1.634 4.644 -10.861 1.00 0.00 H new ATOM 0 HG SER A 592 1.383 2.514 -9.432 1.00 0.00 H new ATOM 423 N ARG A 593 0.603 7.767 -8.822 1.00 0.00 N ATOM 424 CA ARG A 593 0.252 9.155 -9.153 1.00 0.00 C ATOM 425 C ARG A 593 1.221 10.127 -8.474 1.00 0.00 C ATOM 426 O ARG A 593 1.277 10.198 -7.247 1.00 0.00 O ATOM 427 CB ARG A 593 -1.215 9.388 -8.754 1.00 0.00 C ATOM 428 CG ARG A 593 -1.684 10.821 -9.049 1.00 0.00 C ATOM 429 CD ARG A 593 -3.151 11.135 -8.695 1.00 0.00 C ATOM 430 NE ARG A 593 -4.039 9.957 -8.716 1.00 0.00 N ATOM 431 CZ ARG A 593 -4.740 9.455 -9.711 1.00 0.00 C ATOM 432 NH1 ARG A 593 -4.722 9.961 -10.912 1.00 0.00 N ATOM 433 NH2 ARG A 593 -5.484 8.411 -9.492 1.00 0.00 N ATOM 0 H ARG A 593 0.145 7.439 -7.971 1.00 0.00 H new ATOM 0 HA ARG A 593 0.347 9.338 -10.223 1.00 0.00 H new ATOM 0 HB2 ARG A 593 -1.850 8.683 -9.291 1.00 0.00 H new ATOM 0 HB3 ARG A 593 -1.336 9.181 -7.691 1.00 0.00 H new ATOM 0 HG2 ARG A 593 -1.043 11.512 -8.503 1.00 0.00 H new ATOM 0 HG3 ARG A 593 -1.536 11.020 -10.110 1.00 0.00 H new ATOM 0 HD2 ARG A 593 -3.186 11.586 -7.703 1.00 0.00 H new ATOM 0 HD3 ARG A 593 -3.532 11.877 -9.396 1.00 0.00 H new ATOM 0 HE ARG A 593 -4.122 9.459 -7.830 1.00 0.00 H new ATOM 0 HH11 ARG A 593 -4.148 10.780 -11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 593 -5.282 9.538 -11.652 1.00 0.00 H new ATOM 0 HH21 ARG A 593 -5.518 7.995 -8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 593 -6.034 8.008 -10.251 1.00 0.00 H new ATOM 447 N LEU A 594 1.941 10.927 -9.264 1.00 0.00 N ATOM 448 CA LEU A 594 2.993 11.834 -8.769 1.00 0.00 C ATOM 449 C LEU A 594 2.451 12.993 -7.905 1.00 0.00 C ATOM 450 O LEU A 594 3.140 13.454 -6.993 1.00 0.00 O ATOM 451 CB LEU A 594 3.805 12.375 -9.963 1.00 0.00 C ATOM 452 CG LEU A 594 4.523 11.309 -10.817 1.00 0.00 C ATOM 453 CD1 LEU A 594 5.271 11.991 -11.963 1.00 0.00 C ATOM 454 CD2 LEU A 594 5.531 10.485 -10.012 1.00 0.00 C ATOM 0 H LEU A 594 1.813 10.968 -10.275 1.00 0.00 H new ATOM 0 HA LEU A 594 3.637 11.252 -8.110 1.00 0.00 H new ATOM 0 HB2 LEU A 594 3.134 12.941 -10.609 1.00 0.00 H new ATOM 0 HB3 LEU A 594 4.550 13.075 -9.585 1.00 0.00 H new ATOM 0 HG LEU A 594 3.753 10.633 -11.189 1.00 0.00 H new ATOM 0 HD11 LEU A 594 5.778 11.238 -12.566 1.00 0.00 H new ATOM 0 HD12 LEU A 594 4.563 12.538 -12.586 1.00 0.00 H new ATOM 0 HD13 LEU A 594 6.006 12.685 -11.556 1.00 0.00 H new ATOM 0 HD21 LEU A 594 6.005 9.752 -10.664 1.00 0.00 H new ATOM 0 HD22 LEU A 594 6.292 11.146 -9.596 1.00 0.00 H new ATOM 0 HD23 LEU A 594 5.015 9.970 -9.202 1.00 0.00 H new ATOM 466 N ALA A 595 1.214 13.436 -8.155 1.00 0.00 N ATOM 467 CA ALA A 595 0.529 14.463 -7.357 1.00 0.00 C ATOM 468 C ALA A 595 0.013 13.951 -5.990 1.00 0.00 C ATOM 469 O ALA A 595 -0.246 14.752 -5.088 1.00 0.00 O ATOM 470 CB ALA A 595 -0.613 15.032 -8.209 1.00 0.00 C ATOM 0 H ALA A 595 0.650 13.086 -8.930 1.00 0.00 H new ATOM 0 HA ALA A 595 1.250 15.240 -7.103 1.00 0.00 H new ATOM 0 HB1 ALA A 595 -1.142 15.799 -7.643 1.00 0.00 H new ATOM 0 HB2 ALA A 595 -0.204 15.470 -9.119 1.00 0.00 H new ATOM 0 HB3 ALA A 595 -1.305 14.232 -8.471 1.00 0.00 H new ATOM 476 N CYS A 596 -0.133 12.629 -5.839 1.00 0.00 N ATOM 477 CA CYS A 596 -0.610 11.941 -4.637 1.00 0.00 C ATOM 478 C CYS A 596 0.565 11.430 -3.783 1.00 0.00 C ATOM 479 O CYS A 596 0.756 11.882 -2.650 1.00 0.00 O ATOM 480 CB CYS A 596 -1.533 10.835 -5.147 1.00 0.00 C ATOM 481 SG CYS A 596 -2.159 9.679 -3.872 1.00 0.00 S ATOM 0 H CYS A 596 0.090 11.978 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 596 -1.156 12.600 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 596 -2.386 11.298 -5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 596 -0.999 10.260 -5.903 1.00 0.00 H new ATOM 0 HG CYS A 596 -3.086 8.926 -4.386 1.00 0.00 H new ATOM 486 N GLY A 597 1.392 10.552 -4.364 1.00 0.00 N ATOM 487 CA GLY A 597 2.671 10.091 -3.802 1.00 0.00 C ATOM 488 C GLY A 597 2.567 9.552 -2.365 1.00 0.00 C ATOM 489 O GLY A 597 3.270 10.027 -1.471 1.00 0.00 O ATOM 0 H GLY A 597 1.184 10.128 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 597 3.077 9.309 -4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 597 3.382 10.917 -3.818 1.00 0.00 H new ATOM 493 N PHE A 598 1.658 8.600 -2.134 1.00 0.00 N ATOM 494 CA PHE A 598 1.260 8.113 -0.812 1.00 0.00 C ATOM 495 C PHE A 598 1.964 6.800 -0.450 1.00 0.00 C ATOM 496 O PHE A 598 2.405 6.061 -1.331 1.00 0.00 O ATOM 497 CB PHE A 598 -0.273 8.000 -0.745 1.00 0.00 C ATOM 498 CG PHE A 598 -0.813 7.787 0.661 1.00 0.00 C ATOM 499 CD1 PHE A 598 -0.654 8.786 1.643 1.00 0.00 C ATOM 500 CD2 PHE A 598 -1.485 6.597 0.991 1.00 0.00 C ATOM 501 CE1 PHE A 598 -1.199 8.613 2.931 1.00 0.00 C ATOM 502 CE2 PHE A 598 -2.019 6.424 2.281 1.00 0.00 C ATOM 503 CZ PHE A 598 -1.894 7.432 3.245 1.00 0.00 C ATOM 0 H PHE A 598 1.161 8.131 -2.891 1.00 0.00 H new ATOM 0 HA PHE A 598 1.580 8.834 -0.060 1.00 0.00 H new ATOM 0 HB2 PHE A 598 -0.713 8.907 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 598 -0.595 7.172 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 598 -0.111 9.689 1.407 1.00 0.00 H new ATOM 0 HD2 PHE A 598 -1.591 5.815 0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 598 -1.083 9.387 3.676 1.00 0.00 H new ATOM 0 HE2 PHE A 598 -2.530 5.506 2.530 1.00 0.00 H new ATOM 0 HZ PHE A 598 -2.329 7.303 4.225 1.00 0.00 H new ATOM 513 N ASP A 599 2.065 6.519 0.847 1.00 0.00 N ATOM 514 CA ASP A 599 2.809 5.395 1.419 1.00 0.00 C ATOM 515 C ASP A 599 1.934 4.656 2.438 1.00 0.00 C ATOM 516 O ASP A 599 1.679 5.173 3.532 1.00 0.00 O ATOM 517 CB ASP A 599 4.099 5.956 2.038 1.00 0.00 C ATOM 518 CG ASP A 599 4.977 4.904 2.727 1.00 0.00 C ATOM 519 OD1 ASP A 599 4.861 3.694 2.434 1.00 0.00 O ATOM 520 OD2 ASP A 599 5.850 5.300 3.532 1.00 0.00 O ATOM 0 H ASP A 599 1.612 7.091 1.560 1.00 0.00 H new ATOM 0 HA ASP A 599 3.078 4.663 0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 599 4.682 6.443 1.256 1.00 0.00 H new ATOM 0 HB3 ASP A 599 3.835 6.725 2.764 1.00 0.00 H new ATOM 525 N PHE A 600 1.441 3.471 2.069 1.00 0.00 N ATOM 526 CA PHE A 600 0.412 2.750 2.820 1.00 0.00 C ATOM 527 C PHE A 600 0.754 1.300 3.184 1.00 0.00 C ATOM 528 O PHE A 600 1.538 0.620 2.515 1.00 0.00 O ATOM 529 CB PHE A 600 -0.923 2.849 2.072 1.00 0.00 C ATOM 530 CG PHE A 600 -1.002 2.160 0.723 1.00 0.00 C ATOM 531 CD1 PHE A 600 -0.680 2.866 -0.452 1.00 0.00 C ATOM 532 CD2 PHE A 600 -1.477 0.839 0.633 1.00 0.00 C ATOM 533 CE1 PHE A 600 -0.848 2.256 -1.708 1.00 0.00 C ATOM 534 CE2 PHE A 600 -1.644 0.228 -0.623 1.00 0.00 C ATOM 535 CZ PHE A 600 -1.338 0.941 -1.794 1.00 0.00 C ATOM 0 H PHE A 600 1.749 2.980 1.230 1.00 0.00 H new ATOM 0 HA PHE A 600 0.342 3.243 3.790 1.00 0.00 H new ATOM 0 HB2 PHE A 600 -1.703 2.435 2.711 1.00 0.00 H new ATOM 0 HB3 PHE A 600 -1.155 3.904 1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 600 -0.304 3.876 -0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 600 -1.715 0.291 1.533 1.00 0.00 H new ATOM 0 HE1 PHE A 600 -0.600 2.799 -2.608 1.00 0.00 H new ATOM 0 HE2 PHE A 600 -2.007 -0.787 -0.687 1.00 0.00 H new ATOM 0 HZ PHE A 600 -1.479 0.479 -2.760 1.00 0.00 H new ATOM 545 N CYS A 601 0.114 0.838 4.261 1.00 0.00 N ATOM 546 CA CYS A 601 0.081 -0.547 4.710 1.00 0.00 C ATOM 547 C CYS A 601 -0.889 -1.359 3.836 1.00 0.00 C ATOM 548 O CYS A 601 -2.069 -1.019 3.706 1.00 0.00 O ATOM 549 CB CYS A 601 -0.347 -0.532 6.180 1.00 0.00 C ATOM 550 SG CYS A 601 -0.546 -2.236 6.807 1.00 0.00 S ATOM 0 H CYS A 601 -0.421 1.455 4.871 1.00 0.00 H new ATOM 0 HA CYS A 601 1.057 -1.023 4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 601 0.397 -0.004 6.776 1.00 0.00 H new ATOM 0 HB3 CYS A 601 -1.285 0.013 6.286 1.00 0.00 H new ATOM 0 HG CYS A 601 -0.315 -2.257 8.086 1.00 0.00 H new ATOM 555 N VAL A 602 -0.403 -2.449 3.240 1.00 0.00 N ATOM 556 CA VAL A 602 -1.186 -3.266 2.290 1.00 0.00 C ATOM 557 C VAL A 602 -2.172 -4.229 2.964 1.00 0.00 C ATOM 558 O VAL A 602 -2.935 -4.895 2.262 1.00 0.00 O ATOM 559 CB VAL A 602 -0.282 -4.003 1.283 1.00 0.00 C ATOM 560 CG1 VAL A 602 0.592 -3.007 0.516 1.00 0.00 C ATOM 561 CG2 VAL A 602 0.575 -5.083 1.955 1.00 0.00 C ATOM 0 H VAL A 602 0.543 -2.796 3.397 1.00 0.00 H new ATOM 0 HA VAL A 602 -1.797 -2.553 1.737 1.00 0.00 H new ATOM 0 HB VAL A 602 -0.934 -4.513 0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 602 1.224 -3.546 -0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 602 -0.044 -2.307 -0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 602 1.220 -2.458 1.218 1.00 0.00 H new ATOM 0 HG21 VAL A 602 1.195 -5.574 1.205 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.214 -4.624 2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 602 -0.074 -5.820 2.429 1.00 0.00 H new ATOM 571 N LEU A 603 -2.176 -4.310 4.300 1.00 0.00 N ATOM 572 CA LEU A 603 -3.128 -5.123 5.070 1.00 0.00 C ATOM 573 C LEU A 603 -4.370 -4.332 5.525 1.00 0.00 C ATOM 574 O LEU A 603 -5.467 -4.897 5.536 1.00 0.00 O ATOM 575 CB LEU A 603 -2.426 -5.737 6.291 1.00 0.00 C ATOM 576 CG LEU A 603 -1.317 -6.767 6.005 1.00 0.00 C ATOM 577 CD1 LEU A 603 -0.852 -7.360 7.337 1.00 0.00 C ATOM 578 CD2 LEU A 603 -1.787 -7.919 5.113 1.00 0.00 C ATOM 0 H LEU A 603 -1.510 -3.806 4.885 1.00 0.00 H new ATOM 0 HA LEU A 603 -3.480 -5.909 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 603 -1.995 -4.927 6.879 1.00 0.00 H new ATOM 0 HB3 LEU A 603 -3.182 -6.215 6.914 1.00 0.00 H new ATOM 0 HG LEU A 603 -0.516 -6.245 5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 603 -0.066 -8.093 7.154 1.00 0.00 H new ATOM 0 HD12 LEU A 603 -0.466 -6.565 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 603 -1.693 -7.846 7.832 1.00 0.00 H new ATOM 0 HD21 LEU A 603 -0.961 -8.611 4.948 1.00 0.00 H new ATOM 0 HD22 LEU A 603 -2.609 -8.444 5.600 1.00 0.00 H new ATOM 0 HD23 LEU A 603 -2.126 -7.523 4.156 1.00 0.00 H new ATOM 590 N CYS A 604 -4.211 -3.050 5.892 1.00 0.00 N ATOM 591 CA CYS A 604 -5.273 -2.212 6.474 1.00 0.00 C ATOM 592 C CYS A 604 -5.544 -0.871 5.757 1.00 0.00 C ATOM 593 O CYS A 604 -6.444 -0.123 6.158 1.00 0.00 O ATOM 594 CB CYS A 604 -5.042 -2.056 7.983 1.00 0.00 C ATOM 595 SG CYS A 604 -3.525 -1.158 8.421 1.00 0.00 S ATOM 0 H CYS A 604 -3.324 -2.557 5.791 1.00 0.00 H new ATOM 0 HA CYS A 604 -6.207 -2.749 6.308 1.00 0.00 H new ATOM 0 HB2 CYS A 604 -5.896 -1.536 8.417 1.00 0.00 H new ATOM 0 HB3 CYS A 604 -5.008 -3.046 8.437 1.00 0.00 H new ATOM 0 HG CYS A 604 -2.521 -1.656 7.762 1.00 0.00 H new ATOM 600 N LEU A 605 -4.821 -0.597 4.667 1.00 0.00 N ATOM 601 CA LEU A 605 -5.022 0.541 3.751 1.00 0.00 C ATOM 602 C LEU A 605 -4.984 1.925 4.435 1.00 0.00 C ATOM 603 O LEU A 605 -5.628 2.878 3.992 1.00 0.00 O ATOM 604 CB LEU A 605 -6.262 0.289 2.861 1.00 0.00 C ATOM 605 CG LEU A 605 -6.094 -0.841 1.828 1.00 0.00 C ATOM 606 CD1 LEU A 605 -7.421 -1.075 1.106 1.00 0.00 C ATOM 607 CD2 LEU A 605 -5.039 -0.502 0.771 1.00 0.00 C ATOM 0 H LEU A 605 -4.041 -1.189 4.381 1.00 0.00 H new ATOM 0 HA LEU A 605 -4.156 0.593 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 605 -7.111 0.053 3.503 1.00 0.00 H new ATOM 0 HB3 LEU A 605 -6.507 1.211 2.334 1.00 0.00 H new ATOM 0 HG LEU A 605 -5.775 -1.729 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 605 -7.301 -1.875 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 605 -8.185 -1.357 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 605 -7.724 -0.160 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 605 -4.954 -1.327 0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 605 -5.334 0.403 0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 605 -4.077 -0.340 1.256 1.00 0.00 H new ATOM 619 N CYS A 606 -4.195 2.040 5.504 1.00 0.00 N ATOM 620 CA CYS A 606 -3.868 3.296 6.185 1.00 0.00 C ATOM 621 C CYS A 606 -2.403 3.680 5.922 1.00 0.00 C ATOM 622 O CYS A 606 -1.646 2.899 5.338 1.00 0.00 O ATOM 623 CB CYS A 606 -4.175 3.138 7.683 1.00 0.00 C ATOM 624 SG CYS A 606 -5.943 2.789 7.916 1.00 0.00 S ATOM 0 H CYS A 606 -3.749 1.231 5.937 1.00 0.00 H new ATOM 0 HA CYS A 606 -4.477 4.112 5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 606 -3.577 2.329 8.103 1.00 0.00 H new ATOM 0 HB3 CYS A 606 -3.901 4.048 8.218 1.00 0.00 H new ATOM 0 HG CYS A 606 -6.256 1.696 7.286 1.00 0.00 H new ATOM 630 N ALA A 607 -1.987 4.871 6.363 1.00 0.00 N ATOM 631 CA ALA A 607 -0.594 5.314 6.260 1.00 0.00 C ATOM 632 C ALA A 607 0.364 4.272 6.876 1.00 0.00 C ATOM 633 O ALA A 607 0.098 3.723 7.951 1.00 0.00 O ATOM 634 CB ALA A 607 -0.449 6.688 6.926 1.00 0.00 C ATOM 0 H ALA A 607 -2.605 5.554 6.801 1.00 0.00 H new ATOM 0 HA ALA A 607 -0.320 5.409 5.209 1.00 0.00 H new ATOM 0 HB1 ALA A 607 0.586 7.021 6.851 1.00 0.00 H new ATOM 0 HB2 ALA A 607 -1.098 7.406 6.424 1.00 0.00 H new ATOM 0 HB3 ALA A 607 -0.732 6.615 7.976 1.00 0.00 H new ATOM 640 N TYR A 608 1.460 3.976 6.175 1.00 0.00 N ATOM 641 CA TYR A 608 2.363 2.868 6.490 1.00 0.00 C ATOM 642 C TYR A 608 2.935 2.946 7.914 1.00 0.00 C ATOM 643 O TYR A 608 3.436 3.992 8.340 1.00 0.00 O ATOM 644 CB TYR A 608 3.483 2.835 5.449 1.00 0.00 C ATOM 645 CG TYR A 608 4.459 1.688 5.611 1.00 0.00 C ATOM 646 CD1 TYR A 608 4.067 0.383 5.255 1.00 0.00 C ATOM 647 CD2 TYR A 608 5.773 1.935 6.056 1.00 0.00 C ATOM 648 CE1 TYR A 608 5.012 -0.657 5.257 1.00 0.00 C ATOM 649 CE2 TYR A 608 6.719 0.893 6.067 1.00 0.00 C ATOM 650 CZ TYR A 608 6.349 -0.394 5.621 1.00 0.00 C ATOM 651 OH TYR A 608 7.304 -1.334 5.413 1.00 0.00 O ATOM 0 H TYR A 608 1.750 4.511 5.356 1.00 0.00 H new ATOM 0 HA TYR A 608 1.789 1.942 6.454 1.00 0.00 H new ATOM 0 HB2 TYR A 608 3.037 2.778 4.456 1.00 0.00 H new ATOM 0 HB3 TYR A 608 4.034 3.774 5.498 1.00 0.00 H new ATOM 0 HD1 TYR A 608 3.042 0.182 4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 608 6.054 2.923 6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 608 4.715 -1.658 4.980 1.00 0.00 H new ATOM 0 HE2 TYR A 608 7.724 1.078 6.415 1.00 0.00 H new ATOM 0 HH TYR A 608 6.896 -2.134 5.022 1.00 0.00 H new ATOM 661 N HIS A 609 2.862 1.825 8.640 1.00 0.00 N ATOM 662 CA HIS A 609 3.190 1.736 10.069 1.00 0.00 C ATOM 663 C HIS A 609 4.250 0.666 10.408 1.00 0.00 C ATOM 664 O HIS A 609 4.373 0.241 11.560 1.00 0.00 O ATOM 665 CB HIS A 609 1.885 1.626 10.876 1.00 0.00 C ATOM 666 CG HIS A 609 1.079 0.381 10.600 1.00 0.00 C ATOM 667 ND1 HIS A 609 1.360 -0.878 11.066 1.00 0.00 N ATOM 668 CD2 HIS A 609 -0.085 0.294 9.881 1.00 0.00 C ATOM 669 CE1 HIS A 609 0.394 -1.708 10.657 1.00 0.00 C ATOM 670 NE2 HIS A 609 -0.518 -1.048 9.904 1.00 0.00 N ATOM 0 H HIS A 609 2.567 0.933 8.242 1.00 0.00 H new ATOM 0 HA HIS A 609 3.693 2.656 10.368 1.00 0.00 H new ATOM 0 HB2 HIS A 609 2.126 1.659 11.938 1.00 0.00 H new ATOM 0 HB3 HIS A 609 1.267 2.498 10.663 1.00 0.00 H new ATOM 0 HD2 HIS A 609 -0.584 1.112 9.383 1.00 0.00 H new ATOM 0 HE1 HIS A 609 0.348 -2.760 10.895 1.00 0.00 H new ATOM 0 HE2 HIS A 609 -1.343 -1.439 9.450 1.00 0.00 H new