USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 260 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 NoAdj-H: A 587 HIS HE2 : A 587 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 591 HIS HE2 : A 591 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.00741 USER MOD Single : A 572 SER OG : rot 180:sc=-0.00071 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= -0.193 USER MOD Single : A 581 SER OG : rot 180:sc= 0 USER MOD Single : A 585 GLN : amide:sc= -0.0368 K(o=-0.037,f=-0.65) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -57:sc= 0.984 USER MOD Single : A 592 THR OG1 : rot 7:sc= 2.01 USER MOD Single : A 595 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -6.554 6.745 -10.247 1.00 0.00 N ATOM 2 CA ARG A 565 -5.743 5.709 -9.553 1.00 0.00 C ATOM 3 C ARG A 565 -6.376 5.317 -8.221 1.00 0.00 C ATOM 4 O ARG A 565 -5.999 5.835 -7.170 1.00 0.00 O ATOM 5 CB ARG A 565 -4.336 6.263 -9.325 1.00 0.00 C ATOM 6 CG ARG A 565 -3.537 6.445 -10.607 1.00 0.00 C ATOM 7 CD ARG A 565 -2.856 7.804 -10.657 1.00 0.00 C ATOM 8 NE ARG A 565 -2.961 8.421 -11.977 1.00 0.00 N ATOM 9 CZ ARG A 565 -2.764 9.717 -12.208 1.00 0.00 C ATOM 10 NH1 ARG A 565 -2.451 10.535 -11.211 1.00 0.00 N ATOM 11 NH2 ARG A 565 -2.880 10.195 -13.439 1.00 0.00 N ATOM 0 HA ARG A 565 -5.698 4.814 -10.173 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -4.411 7.223 -8.814 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -3.793 5.590 -8.661 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -2.786 5.659 -10.683 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -4.199 6.338 -11.467 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -3.305 8.462 -9.913 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -1.805 7.693 -10.392 1.00 0.00 H new ATOM 0 HE ARG A 565 -3.199 7.823 -12.768 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -2.360 10.171 -10.262 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -2.301 11.527 -11.393 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -3.120 9.570 -14.208 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -2.729 11.188 -13.617 1.00 0.00 H new ATOM 27 N PRO A 566 -7.354 4.394 -8.247 1.00 0.00 N ATOM 28 CA PRO A 566 -8.043 3.937 -7.039 1.00 0.00 C ATOM 29 C PRO A 566 -7.259 2.868 -6.279 1.00 0.00 C ATOM 30 O PRO A 566 -7.814 1.842 -5.887 1.00 0.00 O ATOM 31 CB PRO A 566 -9.338 3.353 -7.595 1.00 0.00 C ATOM 32 CG PRO A 566 -8.963 2.827 -8.938 1.00 0.00 C ATOM 33 CD PRO A 566 -7.872 3.729 -9.459 1.00 0.00 C ATOM 0 HA PRO A 566 -8.184 4.741 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.725 2.562 -6.953 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.116 4.112 -7.669 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.615 1.797 -8.868 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.822 2.828 -9.609 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.093 3.161 -9.967 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.260 4.452 -10.177 1.00 0.00 H new ATOM 41 N PHE A 567 -5.970 3.117 -6.068 1.00 0.00 N ATOM 42 CA PHE A 567 -5.118 2.177 -5.349 1.00 0.00 C ATOM 43 C PHE A 567 -4.349 2.887 -4.240 1.00 0.00 C ATOM 44 O PHE A 567 -3.251 3.397 -4.462 1.00 0.00 O ATOM 45 CB PHE A 567 -4.138 1.501 -6.311 1.00 0.00 C ATOM 46 CG PHE A 567 -4.774 1.040 -7.592 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.414 -0.187 -7.661 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.730 1.835 -8.726 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.999 -0.613 -8.839 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.313 1.414 -9.906 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.948 0.189 -9.963 1.00 0.00 C ATOM 0 H PHE A 567 -5.493 3.961 -6.385 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.756 1.416 -4.900 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.333 2.197 -6.545 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.684 0.645 -5.812 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.456 -0.817 -6.785 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.235 2.794 -8.687 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.495 -1.571 -8.881 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.272 2.043 -10.783 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.404 -0.142 -10.885 1.00 0.00 H new ATOM 61 N MET A 568 -4.933 2.921 -3.047 1.00 0.00 N ATOM 62 CA MET A 568 -4.299 3.574 -1.907 1.00 0.00 C ATOM 63 C MET A 568 -4.426 2.722 -0.649 1.00 0.00 C ATOM 64 O MET A 568 -5.514 2.261 -0.307 1.00 0.00 O ATOM 65 CB MET A 568 -4.923 4.951 -1.671 1.00 0.00 C ATOM 66 CG MET A 568 -6.383 4.894 -1.250 1.00 0.00 C ATOM 67 SD MET A 568 -7.339 6.292 -1.870 1.00 0.00 S ATOM 68 CE MET A 568 -8.899 6.034 -1.030 1.00 0.00 C ATOM 0 H MET A 568 -5.842 2.505 -2.844 1.00 0.00 H new ATOM 0 HA MET A 568 -3.240 3.696 -2.133 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.352 5.472 -0.903 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.840 5.540 -2.585 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.826 3.966 -1.613 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.443 4.872 -0.162 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.598 6.821 -1.312 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.309 5.065 -1.314 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.740 6.059 0.048 1.00 0.00 H new ATOM 78 N CYS A 569 -3.306 2.521 0.040 1.00 0.00 N ATOM 79 CA CYS A 569 -3.294 1.729 1.265 1.00 0.00 C ATOM 80 C CYS A 569 -4.255 2.332 2.293 1.00 0.00 C ATOM 81 O CYS A 569 -4.208 3.531 2.569 1.00 0.00 O ATOM 82 CB CYS A 569 -1.858 1.629 1.814 1.00 0.00 C ATOM 83 SG CYS A 569 -1.517 2.633 3.281 1.00 0.00 S ATOM 0 H CYS A 569 -2.396 2.895 -0.229 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.637 0.718 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.650 0.586 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.164 1.921 1.025 1.00 0.00 H new ATOM 88 N THR A 570 -5.141 1.501 2.836 1.00 0.00 N ATOM 89 CA THR A 570 -6.128 1.964 3.809 1.00 0.00 C ATOM 90 C THR A 570 -5.639 1.811 5.249 1.00 0.00 C ATOM 91 O THR A 570 -6.446 1.738 6.176 1.00 0.00 O ATOM 92 CB THR A 570 -7.441 1.202 3.627 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.206 -0.194 3.567 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.194 1.596 2.375 1.00 0.00 C ATOM 0 H THR A 570 -5.196 0.506 2.620 1.00 0.00 H new ATOM 0 HA THR A 570 -6.287 3.027 3.626 1.00 0.00 H new ATOM 0 HB THR A 570 -8.049 1.463 4.493 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.058 -0.665 3.452 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.115 1.018 2.307 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.434 2.658 2.414 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.575 1.396 1.500 1.00 0.00 H new ATOM 102 N TRP A 571 -4.324 1.765 5.439 1.00 0.00 N ATOM 103 CA TRP A 571 -3.755 1.624 6.777 1.00 0.00 C ATOM 104 C TRP A 571 -4.318 2.680 7.725 1.00 0.00 C ATOM 105 O TRP A 571 -5.094 3.544 7.317 1.00 0.00 O ATOM 106 CB TRP A 571 -2.231 1.731 6.723 1.00 0.00 C ATOM 107 CG TRP A 571 -1.551 0.402 6.616 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.532 -0.062 7.395 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.844 -0.636 5.674 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.173 -1.327 6.997 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.964 -1.701 5.942 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.764 -0.769 4.630 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.981 -2.880 5.205 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.779 -1.939 3.901 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.894 -2.980 4.191 1.00 0.00 C ATOM 0 H TRP A 571 -3.635 1.823 4.689 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.029 0.639 7.156 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.946 2.347 5.870 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.877 2.242 7.618 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.074 0.485 8.206 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.562 -1.895 7.418 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.451 0.031 4.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.298 -3.687 5.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.486 -2.052 3.093 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.931 -3.884 3.602 1.00 0.00 H new ATOM 126 N SER A 572 -3.924 2.604 8.993 1.00 0.00 N ATOM 127 CA SER A 572 -4.392 3.553 9.999 1.00 0.00 C ATOM 128 C SER A 572 -4.062 4.986 9.595 1.00 0.00 C ATOM 129 O SER A 572 -4.912 5.874 9.669 1.00 0.00 O ATOM 130 CB SER A 572 -3.766 3.237 11.358 1.00 0.00 C ATOM 131 OG SER A 572 -2.352 3.207 11.274 1.00 0.00 O ATOM 0 H SER A 572 -3.282 1.895 9.348 1.00 0.00 H new ATOM 0 HA SER A 572 -5.475 3.458 10.074 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.074 3.987 12.087 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.133 2.275 11.716 1.00 0.00 H new ATOM 0 HG SER A 572 -1.976 3.005 12.156 1.00 0.00 H new ATOM 137 N TYR A 573 -2.824 5.205 9.167 1.00 0.00 N ATOM 138 CA TYR A 573 -2.383 6.531 8.750 1.00 0.00 C ATOM 139 C TYR A 573 -1.044 6.453 8.022 1.00 0.00 C ATOM 140 O TYR A 573 0.013 6.657 8.619 1.00 0.00 O ATOM 141 CB TYR A 573 -2.273 7.461 9.961 1.00 0.00 C ATOM 142 CG TYR A 573 -3.032 8.759 9.797 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.868 9.542 8.661 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.912 9.201 10.776 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.559 10.729 8.506 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.608 10.386 10.629 1.00 0.00 C ATOM 147 CZ TYR A 573 -4.427 11.146 9.492 1.00 0.00 C ATOM 148 OH TYR A 573 -5.118 12.327 9.342 1.00 0.00 O ATOM 0 H TYR A 573 -2.108 4.482 9.100 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.125 6.936 8.062 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.645 6.941 10.843 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.222 7.685 10.143 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -2.189 9.218 7.886 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.055 8.609 11.668 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -3.420 11.326 7.617 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -5.289 10.715 11.400 1.00 0.00 H new ATOM 0 HH TYR A 573 -5.688 12.474 10.126 1.00 0.00 H new ATOM 158 N CYS A 574 -1.100 6.154 6.729 1.00 0.00 N ATOM 159 CA CYS A 574 0.104 6.044 5.914 1.00 0.00 C ATOM 160 C CYS A 574 0.308 7.299 5.072 1.00 0.00 C ATOM 161 O CYS A 574 1.392 7.882 5.060 1.00 0.00 O ATOM 162 CB CYS A 574 0.011 4.818 5.006 1.00 0.00 C ATOM 163 SG CYS A 574 1.452 4.569 3.942 1.00 0.00 S ATOM 0 H CYS A 574 -1.968 5.983 6.222 1.00 0.00 H new ATOM 0 HA CYS A 574 0.959 5.935 6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.126 3.931 5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.877 4.910 4.380 1.00 0.00 H new ATOM 168 N GLY A 575 -0.743 7.707 4.368 1.00 0.00 N ATOM 169 CA GLY A 575 -0.661 8.889 3.531 1.00 0.00 C ATOM 170 C GLY A 575 0.186 8.665 2.293 1.00 0.00 C ATOM 171 O GLY A 575 1.138 9.404 2.042 1.00 0.00 O ATOM 0 H GLY A 575 -1.650 7.240 4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.665 9.189 3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.242 9.712 4.110 1.00 0.00 H new ATOM 175 N LYS A 576 -0.162 7.644 1.516 1.00 0.00 N ATOM 176 CA LYS A 576 0.569 7.327 0.300 1.00 0.00 C ATOM 177 C LYS A 576 -0.336 6.630 -0.713 1.00 0.00 C ATOM 178 O LYS A 576 -0.794 5.511 -0.484 1.00 0.00 O ATOM 179 CB LYS A 576 1.779 6.446 0.620 1.00 0.00 C ATOM 180 CG LYS A 576 3.105 7.186 0.550 1.00 0.00 C ATOM 181 CD LYS A 576 4.144 6.556 1.464 1.00 0.00 C ATOM 182 CE LYS A 576 4.040 7.096 2.881 1.00 0.00 C ATOM 183 NZ LYS A 576 5.100 6.539 3.767 1.00 0.00 N ATOM 0 H LYS A 576 -0.947 7.023 1.710 1.00 0.00 H new ATOM 0 HA LYS A 576 0.919 8.261 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.659 6.027 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.803 5.608 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.471 7.182 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.956 8.229 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.012 5.474 1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 576 5.142 6.751 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.117 8.183 2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 576 3.060 6.853 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 4.994 6.932 4.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.011 5.504 3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.036 6.792 3.390 1.00 0.00 H new ATOM 197 N ARG A 577 -0.589 7.302 -1.831 1.00 0.00 N ATOM 198 CA ARG A 577 -1.439 6.749 -2.879 1.00 0.00 C ATOM 199 C ARG A 577 -0.615 5.942 -3.877 1.00 0.00 C ATOM 200 O ARG A 577 0.599 6.118 -3.981 1.00 0.00 O ATOM 201 CB ARG A 577 -2.187 7.870 -3.603 1.00 0.00 C ATOM 202 CG ARG A 577 -3.571 8.139 -3.037 1.00 0.00 C ATOM 203 CD ARG A 577 -4.227 9.333 -3.712 1.00 0.00 C ATOM 204 NE ARG A 577 -5.301 9.900 -2.900 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.252 10.698 -3.380 1.00 0.00 C ATOM 206 NH1 ARG A 577 -6.265 11.026 -4.666 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.192 11.170 -2.572 1.00 0.00 N ATOM 0 H ARG A 577 -0.218 8.230 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.164 6.083 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.597 8.785 -3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.278 7.613 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.197 7.256 -3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.498 8.321 -1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.475 10.099 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.626 9.028 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.323 9.671 -1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.544 10.666 -5.291 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.996 11.638 -5.029 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.186 10.921 -1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.921 11.782 -2.940 1.00 0.00 H new ATOM 221 N PHE A 578 -1.283 5.055 -4.608 1.00 0.00 N ATOM 222 CA PHE A 578 -0.612 4.219 -5.596 1.00 0.00 C ATOM 223 C PHE A 578 -1.474 4.037 -6.838 1.00 0.00 C ATOM 224 O PHE A 578 -2.674 4.312 -6.821 1.00 0.00 O ATOM 225 CB PHE A 578 -0.266 2.856 -4.998 1.00 0.00 C ATOM 226 CG PHE A 578 0.905 2.879 -4.054 1.00 0.00 C ATOM 227 CD1 PHE A 578 1.961 3.761 -4.243 1.00 0.00 C ATOM 228 CD2 PHE A 578 0.949 2.011 -2.977 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.035 3.772 -3.374 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.020 2.018 -2.108 1.00 0.00 C ATOM 231 CZ PHE A 578 3.065 2.899 -2.305 1.00 0.00 C ATOM 0 H PHE A 578 -2.288 4.897 -4.534 1.00 0.00 H new ATOM 0 HA PHE A 578 0.309 4.723 -5.888 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.138 2.471 -4.469 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.052 2.159 -5.809 1.00 0.00 H new ATOM 0 HD1 PHE A 578 1.942 4.446 -5.078 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.135 1.320 -2.815 1.00 0.00 H new ATOM 0 HE1 PHE A 578 3.850 4.463 -3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.041 1.334 -1.273 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.904 2.905 -1.624 1.00 0.00 H new ATOM 241 N THR A 579 -0.850 3.582 -7.918 1.00 0.00 N ATOM 242 CA THR A 579 -1.553 3.373 -9.177 1.00 0.00 C ATOM 243 C THR A 579 -1.825 1.891 -9.439 1.00 0.00 C ATOM 244 O THR A 579 -2.527 1.549 -10.391 1.00 0.00 O ATOM 245 CB THR A 579 -0.740 3.957 -10.332 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.463 5.328 -10.107 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.433 3.841 -11.673 1.00 0.00 C ATOM 0 H THR A 579 0.143 3.351 -7.947 1.00 0.00 H new ATOM 0 HA THR A 579 -2.514 3.882 -9.105 1.00 0.00 H new ATOM 0 HB THR A 579 0.177 3.369 -10.365 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.059 5.683 -10.856 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.801 4.275 -12.448 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.615 2.790 -11.899 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.383 4.374 -11.639 1.00 0.00 H new ATOM 255 N ARG A 580 -1.272 1.011 -8.606 1.00 0.00 N ATOM 256 CA ARG A 580 -1.474 -0.421 -8.788 1.00 0.00 C ATOM 257 C ARG A 580 -1.561 -1.143 -7.450 1.00 0.00 C ATOM 258 O ARG A 580 -0.899 -0.766 -6.483 1.00 0.00 O ATOM 259 CB ARG A 580 -0.339 -1.015 -9.625 1.00 0.00 C ATOM 260 CG ARG A 580 -0.411 -0.642 -11.098 1.00 0.00 C ATOM 261 CD ARG A 580 -0.364 -1.870 -11.996 1.00 0.00 C ATOM 262 NE ARG A 580 0.814 -1.872 -12.859 1.00 0.00 N ATOM 263 CZ ARG A 580 2.029 -2.236 -12.454 1.00 0.00 C ATOM 264 NH1 ARG A 580 2.229 -2.625 -11.201 1.00 0.00 N ATOM 265 NH2 ARG A 580 3.046 -2.210 -13.304 1.00 0.00 N ATOM 0 H ARG A 580 -0.688 1.262 -7.808 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.420 -0.559 -9.312 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.615 -0.678 -9.220 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.360 -2.101 -9.532 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -1.330 -0.088 -11.288 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.418 0.021 -11.346 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.364 -2.769 -11.380 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.264 -1.904 -12.610 1.00 0.00 H new ATOM 0 HE ARG A 580 0.699 -1.577 -13.829 1.00 0.00 H new ATOM 0 HH11 ARG A 580 1.450 -2.646 -10.543 1.00 0.00 H new ATOM 0 HH12 ARG A 580 3.162 -2.903 -10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.898 -1.911 -14.268 1.00 0.00 H new ATOM 0 HH22 ARG A 580 3.977 -2.489 -12.994 1.00 0.00 H new ATOM 279 N SER A 581 -2.379 -2.190 -7.404 1.00 0.00 N ATOM 280 CA SER A 581 -2.548 -2.972 -6.188 1.00 0.00 C ATOM 281 C SER A 581 -1.231 -3.624 -5.787 1.00 0.00 C ATOM 282 O SER A 581 -0.947 -3.795 -4.602 1.00 0.00 O ATOM 283 CB SER A 581 -3.623 -4.043 -6.388 1.00 0.00 C ATOM 284 OG SER A 581 -4.919 -3.512 -6.170 1.00 0.00 O ATOM 0 H SER A 581 -2.934 -2.515 -8.195 1.00 0.00 H new ATOM 0 HA SER A 581 -2.864 -2.301 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.557 -4.445 -7.399 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.446 -4.872 -5.703 1.00 0.00 H new ATOM 0 HG SER A 581 -5.588 -4.215 -6.306 1.00 0.00 H new ATOM 290 N ASP A 582 -0.426 -3.980 -6.785 1.00 0.00 N ATOM 291 CA ASP A 582 0.868 -4.610 -6.542 1.00 0.00 C ATOM 292 C ASP A 582 1.709 -3.773 -5.585 1.00 0.00 C ATOM 293 O ASP A 582 2.404 -4.310 -4.723 1.00 0.00 O ATOM 294 CB ASP A 582 1.617 -4.811 -7.862 1.00 0.00 C ATOM 295 CG ASP A 582 1.557 -6.246 -8.347 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.442 -6.807 -8.408 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.625 -6.810 -8.667 1.00 0.00 O ATOM 0 H ASP A 582 -0.648 -3.842 -7.771 1.00 0.00 H new ATOM 0 HA ASP A 582 0.691 -5.583 -6.083 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.191 -4.155 -8.622 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.659 -4.517 -7.734 1.00 0.00 H new ATOM 302 N GLU A 583 1.632 -2.454 -5.735 1.00 0.00 N ATOM 303 CA GLU A 583 2.380 -1.544 -4.874 1.00 0.00 C ATOM 304 C GLU A 583 2.067 -1.808 -3.421 1.00 0.00 C ATOM 305 O GLU A 583 2.961 -2.044 -2.618 1.00 0.00 O ATOM 306 CB GLU A 583 2.046 -0.093 -5.211 1.00 0.00 C ATOM 307 CG GLU A 583 3.217 0.859 -5.032 1.00 0.00 C ATOM 308 CD GLU A 583 4.461 0.403 -5.770 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.243 -0.379 -5.189 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.654 0.829 -6.928 1.00 0.00 O ATOM 0 H GLU A 583 1.061 -1.992 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 583 3.443 -1.716 -5.046 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.699 -0.039 -6.243 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.221 0.237 -4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 583 2.932 1.850 -5.387 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.444 0.954 -3.970 1.00 0.00 H new ATOM 317 N LEU A 584 0.792 -1.765 -3.088 1.00 0.00 N ATOM 318 CA LEU A 584 0.367 -1.996 -1.718 1.00 0.00 C ATOM 319 C LEU A 584 0.898 -3.319 -1.187 1.00 0.00 C ATOM 320 O LEU A 584 1.265 -3.418 -0.022 1.00 0.00 O ATOM 321 CB LEU A 584 -1.158 -1.972 -1.620 1.00 0.00 C ATOM 322 CG LEU A 584 -1.805 -0.608 -1.859 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.020 -0.373 -3.346 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.123 -0.510 -1.107 1.00 0.00 C ATOM 0 H LEU A 584 0.034 -1.573 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 584 0.778 -1.193 -1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.564 -2.680 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.448 -2.325 -0.630 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.134 0.165 -1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.481 0.603 -3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.060 -0.404 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.673 -1.149 -3.746 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.573 0.467 -1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.800 -1.290 -1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.943 -0.636 -0.039 1.00 0.00 H new ATOM 336 N GLN A 585 0.950 -4.333 -2.040 1.00 0.00 N ATOM 337 CA GLN A 585 1.451 -5.633 -1.620 1.00 0.00 C ATOM 338 C GLN A 585 2.899 -5.520 -1.164 1.00 0.00 C ATOM 339 O GLN A 585 3.244 -5.888 -0.042 1.00 0.00 O ATOM 340 CB GLN A 585 1.339 -6.651 -2.759 1.00 0.00 C ATOM 341 CG GLN A 585 0.044 -6.551 -3.552 1.00 0.00 C ATOM 342 CD GLN A 585 -1.181 -6.421 -2.666 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.621 -7.391 -2.049 1.00 0.00 O ATOM 344 NE2 GLN A 585 -1.737 -5.217 -2.599 1.00 0.00 N ATOM 0 H GLN A 585 0.655 -4.282 -3.015 1.00 0.00 H new ATOM 0 HA GLN A 585 0.842 -5.979 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 585 2.181 -6.515 -3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.423 -7.656 -2.344 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.097 -5.690 -4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.061 -7.435 -4.181 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.338 -4.441 -3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.563 -5.068 -2.019 1.00 0.00 H new ATOM 353 N ARG A 586 3.743 -5.011 -2.050 1.00 0.00 N ATOM 354 CA ARG A 586 5.157 -4.846 -1.755 1.00 0.00 C ATOM 355 C ARG A 586 5.416 -3.701 -0.778 1.00 0.00 C ATOM 356 O ARG A 586 6.290 -3.803 0.082 1.00 0.00 O ATOM 357 CB ARG A 586 5.948 -4.613 -3.033 1.00 0.00 C ATOM 358 CG ARG A 586 5.461 -5.435 -4.218 1.00 0.00 C ATOM 359 CD ARG A 586 6.385 -5.290 -5.417 1.00 0.00 C ATOM 360 NE ARG A 586 5.718 -4.643 -6.544 1.00 0.00 N ATOM 361 CZ ARG A 586 6.269 -4.494 -7.746 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.496 -4.943 -7.981 1.00 0.00 N ATOM 363 NH2 ARG A 586 5.592 -3.895 -8.716 1.00 0.00 N ATOM 0 H ARG A 586 3.470 -4.704 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 586 5.488 -5.771 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.898 -3.555 -3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.996 -4.847 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 586 5.397 -6.485 -3.932 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.455 -5.118 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.262 -4.708 -5.131 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.741 -6.274 -5.722 1.00 0.00 H new ATOM 0 HE ARG A 586 4.774 -4.284 -6.401 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.021 -5.405 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.914 -4.826 -8.904 1.00 0.00 H new ATOM 0 HH21 ARG A 586 4.649 -3.548 -8.541 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.014 -3.781 -9.637 1.00 0.00 H new ATOM 377 N HIS A 587 4.670 -2.603 -0.909 1.00 0.00 N ATOM 378 CA HIS A 587 4.864 -1.468 -0.020 1.00 0.00 C ATOM 379 C HIS A 587 4.431 -1.852 1.385 1.00 0.00 C ATOM 380 O HIS A 587 5.193 -1.703 2.341 1.00 0.00 O ATOM 381 CB HIS A 587 4.103 -0.235 -0.523 1.00 0.00 C ATOM 382 CG HIS A 587 3.345 0.491 0.541 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.861 1.524 1.289 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.079 0.305 0.976 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.910 1.926 2.142 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.805 1.218 1.993 1.00 0.00 N ATOM 0 H HIS A 587 3.940 -2.480 -1.610 1.00 0.00 H new ATOM 0 HA HIS A 587 5.921 -1.203 -0.003 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.812 0.453 -0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.407 -0.544 -1.303 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.800 1.914 1.208 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.389 -0.434 0.596 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.031 2.725 2.858 1.00 0.00 H new ATOM 394 N LYS A 588 3.216 -2.379 1.504 1.00 0.00 N ATOM 395 CA LYS A 588 2.720 -2.815 2.799 1.00 0.00 C ATOM 396 C LYS A 588 3.691 -3.836 3.380 1.00 0.00 C ATOM 397 O LYS A 588 3.849 -3.955 4.596 1.00 0.00 O ATOM 398 CB LYS A 588 1.320 -3.426 2.676 1.00 0.00 C ATOM 399 CG LYS A 588 1.310 -4.896 2.278 1.00 0.00 C ATOM 400 CD LYS A 588 -0.107 -5.419 2.113 1.00 0.00 C ATOM 401 CE LYS A 588 -0.119 -6.904 1.785 1.00 0.00 C ATOM 402 NZ LYS A 588 -1.468 -7.504 1.978 1.00 0.00 N ATOM 0 H LYS A 588 2.566 -2.512 0.729 1.00 0.00 H new ATOM 0 HA LYS A 588 2.647 -1.952 3.461 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.804 -3.316 3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.752 -2.858 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.857 -5.025 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.829 -5.483 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.670 -5.243 3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.610 -4.866 1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 588 0.199 -7.050 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.602 -7.421 2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -1.434 -8.517 1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -1.761 -7.387 2.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.152 -7.028 1.356 1.00 0.00 H new ATOM 416 N ARG A 589 4.346 -4.565 2.475 1.00 0.00 N ATOM 417 CA ARG A 589 5.322 -5.583 2.843 1.00 0.00 C ATOM 418 C ARG A 589 6.277 -5.059 3.910 1.00 0.00 C ATOM 419 O ARG A 589 6.787 -5.819 4.733 1.00 0.00 O ATOM 420 CB ARG A 589 6.111 -6.030 1.611 1.00 0.00 C ATOM 421 CG ARG A 589 6.355 -7.529 1.560 1.00 0.00 C ATOM 422 CD ARG A 589 5.048 -8.303 1.474 1.00 0.00 C ATOM 423 NE ARG A 589 4.950 -9.074 0.238 1.00 0.00 N ATOM 424 CZ ARG A 589 3.806 -9.544 -0.255 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.662 -9.324 0.380 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.807 -10.236 -1.386 1.00 0.00 N ATOM 0 H ARG A 589 4.213 -4.464 1.469 1.00 0.00 H new ATOM 0 HA ARG A 589 4.783 -6.438 3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.571 -5.727 0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 589 7.070 -5.513 1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.978 -7.768 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.906 -7.840 2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.968 -8.975 2.328 1.00 0.00 H new ATOM 0 HD3 ARG A 589 4.210 -7.608 1.535 1.00 0.00 H new ATOM 0 HE ARG A 589 5.809 -9.264 -0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 589 2.656 -8.792 1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 589 1.789 -9.686 -0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.684 -10.408 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 589 2.931 -10.596 -1.764 1.00 0.00 H new ATOM 440 N THR A 590 6.509 -3.749 3.888 1.00 0.00 N ATOM 441 CA THR A 590 7.398 -3.112 4.852 1.00 0.00 C ATOM 442 C THR A 590 6.676 -1.989 5.590 1.00 0.00 C ATOM 443 O THR A 590 7.234 -0.914 5.809 1.00 0.00 O ATOM 444 CB THR A 590 8.639 -2.560 4.147 1.00 0.00 C ATOM 445 OG1 THR A 590 9.508 -1.936 5.075 1.00 0.00 O ATOM 446 CG2 THR A 590 8.315 -1.548 3.070 1.00 0.00 C ATOM 0 H THR A 590 6.093 -3.109 3.212 1.00 0.00 H new ATOM 0 HA THR A 590 7.708 -3.863 5.578 1.00 0.00 H new ATOM 0 HB THR A 590 9.114 -3.424 3.681 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.027 -1.222 5.544 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.239 -1.197 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.686 -2.013 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.786 -0.704 3.512 1.00 0.00 H new ATOM 454 N HIS A 591 5.428 -2.248 5.968 1.00 0.00 N ATOM 455 CA HIS A 591 4.622 -1.261 6.679 1.00 0.00 C ATOM 456 C HIS A 591 4.684 -1.484 8.188 1.00 0.00 C ATOM 457 O HIS A 591 3.772 -1.096 8.918 1.00 0.00 O ATOM 458 CB HIS A 591 3.170 -1.326 6.200 1.00 0.00 C ATOM 459 CG HIS A 591 2.565 0.017 5.933 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.691 1.099 6.776 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.814 0.443 4.886 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.027 2.126 6.228 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.477 1.780 5.080 1.00 0.00 N ATOM 0 H HIS A 591 4.953 -3.133 5.794 1.00 0.00 H new ATOM 0 HA HIS A 591 5.029 -0.273 6.464 1.00 0.00 H new ATOM 0 HB2 HIS A 591 3.123 -1.923 5.290 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.571 -1.842 6.951 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.199 1.116 7.660 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.524 -0.159 4.038 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.952 3.109 6.669 1.00 0.00 H new ATOM 471 N THR A 592 5.764 -2.110 8.651 1.00 0.00 N ATOM 472 CA THR A 592 5.941 -2.382 10.075 1.00 0.00 C ATOM 473 C THR A 592 4.733 -3.118 10.648 1.00 0.00 C ATOM 474 O THR A 592 3.718 -2.504 10.974 1.00 0.00 O ATOM 475 CB THR A 592 6.169 -1.078 10.841 1.00 0.00 C ATOM 476 OG1 THR A 592 4.960 -0.351 10.966 1.00 0.00 O ATOM 477 CG2 THR A 592 7.187 -0.169 10.186 1.00 0.00 C ATOM 0 H THR A 592 6.529 -2.438 8.061 1.00 0.00 H new ATOM 0 HA THR A 592 6.817 -3.021 10.188 1.00 0.00 H new ATOM 0 HB THR A 592 6.550 -1.379 11.817 1.00 0.00 H new ATOM 0 HG1 THR A 592 4.216 -0.894 10.632 1.00 0.00 H new ATOM 0 HG21 THR A 592 7.301 0.738 10.780 1.00 0.00 H new ATOM 0 HG22 THR A 592 8.146 -0.683 10.121 1.00 0.00 H new ATOM 0 HG23 THR A 592 6.848 0.094 9.184 1.00 0.00 H new ATOM 485 N GLY A 593 4.851 -4.436 10.767 1.00 0.00 N ATOM 486 CA GLY A 593 3.761 -5.231 11.301 1.00 0.00 C ATOM 487 C GLY A 593 3.890 -6.702 10.957 1.00 0.00 C ATOM 488 O GLY A 593 4.946 -7.152 10.514 1.00 0.00 O ATOM 0 H GLY A 593 5.681 -4.967 10.504 1.00 0.00 H new ATOM 0 HA2 GLY A 593 3.729 -5.116 12.384 1.00 0.00 H new ATOM 0 HA3 GLY A 593 2.816 -4.852 10.913 1.00 0.00 H new ATOM 492 N GLU A 594 2.812 -7.452 11.163 1.00 0.00 N ATOM 493 CA GLU A 594 2.808 -8.881 10.873 1.00 0.00 C ATOM 494 C GLU A 594 3.040 -9.136 9.387 1.00 0.00 C ATOM 495 O GLU A 594 4.125 -9.551 8.980 1.00 0.00 O ATOM 496 CB GLU A 594 1.481 -9.507 11.310 1.00 0.00 C ATOM 497 CG GLU A 594 1.572 -10.271 12.621 1.00 0.00 C ATOM 498 CD GLU A 594 0.653 -11.477 12.658 1.00 0.00 C ATOM 499 OE1 GLU A 594 0.963 -12.480 11.981 1.00 0.00 O ATOM 500 OE2 GLU A 594 -0.376 -11.418 13.363 1.00 0.00 O ATOM 0 H GLU A 594 1.930 -7.094 11.530 1.00 0.00 H new ATOM 0 HA GLU A 594 3.622 -9.343 11.433 1.00 0.00 H new ATOM 0 HB2 GLU A 594 0.733 -8.721 11.408 1.00 0.00 H new ATOM 0 HB3 GLU A 594 1.133 -10.183 10.529 1.00 0.00 H new ATOM 0 HG2 GLU A 594 2.600 -10.597 12.776 1.00 0.00 H new ATOM 0 HG3 GLU A 594 1.322 -9.603 13.445 1.00 0.00 H new ATOM 507 N LYS A 595 2.013 -8.886 8.581 1.00 0.00 N ATOM 508 CA LYS A 595 2.105 -9.090 7.140 1.00 0.00 C ATOM 509 C LYS A 595 3.077 -8.098 6.511 1.00 0.00 C ATOM 510 O LYS A 595 4.161 -8.533 6.068 1.00 0.00 O ATOM 511 CB LYS A 595 0.725 -8.947 6.495 1.00 0.00 C ATOM 512 CG LYS A 595 -0.055 -10.250 6.434 1.00 0.00 C ATOM 513 CD LYS A 595 -0.553 -10.667 7.809 1.00 0.00 C ATOM 514 CE LYS A 595 -2.014 -10.297 8.011 1.00 0.00 C ATOM 515 NZ LYS A 595 -2.238 -9.609 9.312 1.00 0.00 N ATOM 516 OXT LYS A 595 2.747 -6.894 6.465 1.00 0.00 O ATOM 0 H LYS A 595 1.108 -8.542 8.901 1.00 0.00 H new ATOM 0 HA LYS A 595 2.479 -10.099 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 595 0.146 -8.212 7.054 1.00 0.00 H new ATOM 0 HB3 LYS A 595 0.844 -8.557 5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 595 -0.903 -10.136 5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 595 0.578 -11.035 6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 595 -0.429 -11.743 7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 595 0.054 -10.188 8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 595 -2.340 -9.650 7.197 1.00 0.00 H new ATOM 0 HE3 LYS A 595 -2.626 -11.198 7.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 -3.246 -9.374 9.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 -1.951 -10.236 10.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 -1.674 -8.736 9.345 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 0.792 2.422 3.300 1.00 0.00 ZN