USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 216 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 569 CYS SG : rot -116:sc= -1.69 USER MOD Set 1.2: A 574 CYS SG : rot 108:sc= 0.58 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -3.5 K(o=-5.1,f=-6.5!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -0.461! C(o=-5.1!,f=-18!) USER MOD Single : A 568 MET CE :methyl 165:sc= -0.334 (180deg=-0.344) USER MOD Single : A 570 THR OG1 : rot 180:sc=0.000336 USER MOD Single : A 572 SER OG : rot 180:sc= 0 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 USER MOD Single : A 581 SER OG : rot 77:sc= 0.295 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.06 F(o=-3!,f=-2.1) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -49:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.454 5.013 -8.647 1.00 0.00 N ATOM 28 CA PRO A 566 -7.159 4.856 -7.368 1.00 0.00 C ATOM 29 C PRO A 566 -6.671 3.649 -6.569 1.00 0.00 C ATOM 30 O PRO A 566 -7.444 2.743 -6.260 1.00 0.00 O ATOM 31 CB PRO A 566 -8.618 4.665 -7.788 1.00 0.00 C ATOM 32 CG PRO A 566 -8.544 4.101 -9.164 1.00 0.00 C ATOM 33 CD PRO A 566 -7.328 4.718 -9.798 1.00 0.00 C ATOM 0 HA PRO A 566 -6.996 5.710 -6.711 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.140 3.989 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.161 5.610 -7.776 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.461 3.014 -9.137 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.443 4.338 -9.732 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.851 4.035 -10.500 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.579 5.622 -10.354 1.00 0.00 H new ATOM 41 N PHE A 567 -5.385 3.647 -6.230 1.00 0.00 N ATOM 42 CA PHE A 567 -4.798 2.556 -5.459 1.00 0.00 C ATOM 43 C PHE A 567 -4.027 3.101 -4.263 1.00 0.00 C ATOM 44 O PHE A 567 -2.838 3.395 -4.365 1.00 0.00 O ATOM 45 CB PHE A 567 -3.864 1.722 -6.336 1.00 0.00 C ATOM 46 CG PHE A 567 -4.542 1.106 -7.525 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.383 0.016 -7.371 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.334 1.615 -8.796 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.006 -0.555 -8.465 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.954 1.048 -9.894 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.792 -0.038 -9.728 1.00 0.00 C ATOM 0 H PHE A 567 -4.730 4.389 -6.477 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.608 1.921 -5.100 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.046 2.353 -6.682 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.422 0.931 -5.731 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.554 -0.392 -6.386 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.680 2.464 -8.931 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.659 -1.405 -8.332 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.784 1.453 -10.880 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.279 -0.482 -10.584 1.00 0.00 H new ATOM 61 N MET A 568 -4.708 3.236 -3.131 1.00 0.00 N ATOM 62 CA MET A 568 -4.074 3.752 -1.923 1.00 0.00 C ATOM 63 C MET A 568 -4.372 2.866 -0.719 1.00 0.00 C ATOM 64 O MET A 568 -5.509 2.441 -0.512 1.00 0.00 O ATOM 65 CB MET A 568 -4.546 5.181 -1.647 1.00 0.00 C ATOM 66 CG MET A 568 -6.034 5.283 -1.350 1.00 0.00 C ATOM 67 SD MET A 568 -6.505 6.904 -0.717 1.00 0.00 S ATOM 68 CE MET A 568 -8.012 7.201 -1.637 1.00 0.00 C ATOM 0 H MET A 568 -5.694 2.997 -3.024 1.00 0.00 H new ATOM 0 HA MET A 568 -2.996 3.753 -2.086 1.00 0.00 H new ATOM 0 HB2 MET A 568 -3.987 5.583 -0.802 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.312 5.805 -2.510 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.597 5.074 -2.260 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.309 4.519 -0.623 1.00 0.00 H new ATOM 0 HE1 MET A 568 -8.563 8.022 -1.178 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.765 7.461 -2.666 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.627 6.301 -1.628 1.00 0.00 H new ATOM 78 N CYS A 569 -3.340 2.598 0.074 1.00 0.00 N ATOM 79 CA CYS A 569 -3.483 1.770 1.265 1.00 0.00 C ATOM 80 C CYS A 569 -4.481 2.412 2.235 1.00 0.00 C ATOM 81 O CYS A 569 -4.481 3.629 2.419 1.00 0.00 O ATOM 82 CB CYS A 569 -2.102 1.559 1.912 1.00 0.00 C ATOM 83 SG CYS A 569 -1.819 2.462 3.454 1.00 0.00 S ATOM 0 H CYS A 569 -2.394 2.943 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.879 0.792 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.969 0.494 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.335 1.851 1.194 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.859 3.322 3.283 1.00 0.00 H new ATOM 88 N THR A 570 -5.347 1.594 2.830 1.00 0.00 N ATOM 89 CA THR A 570 -6.366 2.098 3.752 1.00 0.00 C ATOM 90 C THR A 570 -5.959 1.934 5.215 1.00 0.00 C ATOM 91 O THR A 570 -6.816 1.846 6.095 1.00 0.00 O ATOM 92 CB THR A 570 -7.694 1.381 3.505 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.514 -0.024 3.511 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.341 1.755 2.189 1.00 0.00 C ATOM 0 H THR A 570 -5.365 0.584 2.692 1.00 0.00 H new ATOM 0 HA THR A 570 -6.475 3.165 3.559 1.00 0.00 H new ATOM 0 HB THR A 570 -8.349 1.699 4.316 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.375 -0.465 3.353 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.279 1.211 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.539 2.827 2.173 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.672 1.497 1.368 1.00 0.00 H new ATOM 102 N TRP A 571 -4.658 1.894 5.477 1.00 0.00 N ATOM 103 CA TRP A 571 -4.160 1.742 6.842 1.00 0.00 C ATOM 104 C TRP A 571 -4.747 2.806 7.765 1.00 0.00 C ATOM 105 O TRP A 571 -5.589 3.605 7.354 1.00 0.00 O ATOM 106 CB TRP A 571 -2.633 1.816 6.866 1.00 0.00 C ATOM 107 CG TRP A 571 -1.976 0.475 6.757 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.935 0.009 7.507 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.320 -0.577 5.848 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.610 -1.269 7.119 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.446 -1.649 6.102 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.282 -0.717 4.842 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.508 -2.842 5.388 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.341 -1.899 4.137 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.461 -2.947 4.412 1.00 0.00 C ATOM 0 H TRP A 571 -3.930 1.964 4.766 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.475 0.763 7.204 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.293 2.448 6.045 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.313 2.296 7.791 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.439 0.563 8.290 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.132 -1.841 7.522 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.967 0.088 4.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.829 -3.655 5.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.080 -2.017 3.359 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.534 -3.861 3.842 1.00 0.00 H new ATOM 126 N SER A 572 -4.301 2.807 9.017 1.00 0.00 N ATOM 127 CA SER A 572 -4.785 3.767 10.003 1.00 0.00 C ATOM 128 C SER A 572 -4.371 5.190 9.641 1.00 0.00 C ATOM 129 O SER A 572 -5.186 6.111 9.682 1.00 0.00 O ATOM 130 CB SER A 572 -4.258 3.410 11.394 1.00 0.00 C ATOM 131 OG SER A 572 -4.749 4.310 12.372 1.00 0.00 O ATOM 0 H SER A 572 -3.604 2.153 9.373 1.00 0.00 H new ATOM 0 HA SER A 572 -5.874 3.720 10.007 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.556 2.393 11.649 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.168 3.432 11.390 1.00 0.00 H new ATOM 0 HG SER A 572 -4.399 4.059 13.252 1.00 0.00 H new ATOM 137 N TYR A 573 -3.100 5.366 9.290 1.00 0.00 N ATOM 138 CA TYR A 573 -2.589 6.684 8.928 1.00 0.00 C ATOM 139 C TYR A 573 -1.319 6.571 8.087 1.00 0.00 C ATOM 140 O TYR A 573 -0.213 6.797 8.577 1.00 0.00 O ATOM 141 CB TYR A 573 -2.316 7.508 10.190 1.00 0.00 C ATOM 142 CG TYR A 573 -2.956 8.878 10.169 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.475 9.878 9.332 1.00 0.00 C ATOM 144 CD2 TYR A 573 -4.040 9.171 10.987 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.058 11.131 9.311 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.627 10.422 10.971 1.00 0.00 C ATOM 147 CZ TYR A 573 -4.133 11.397 10.132 1.00 0.00 C ATOM 148 OH TYR A 573 -4.715 12.644 10.114 1.00 0.00 O ATOM 0 H TYR A 573 -2.409 4.617 9.249 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.347 7.189 8.329 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.681 6.959 11.058 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.239 7.621 10.314 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.633 9.673 8.688 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.430 8.409 11.646 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -2.673 11.898 8.655 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -5.469 10.634 11.613 1.00 0.00 H new ATOM 0 HH TYR A 573 -5.460 12.666 10.750 1.00 0.00 H new ATOM 158 N CYS A 574 -1.488 6.224 6.816 1.00 0.00 N ATOM 159 CA CYS A 574 -0.359 6.086 5.903 1.00 0.00 C ATOM 160 C CYS A 574 -0.242 7.310 4.999 1.00 0.00 C ATOM 161 O CYS A 574 0.831 7.898 4.868 1.00 0.00 O ATOM 162 CB CYS A 574 -0.517 4.824 5.053 1.00 0.00 C ATOM 163 SG CYS A 574 0.798 4.576 3.835 1.00 0.00 S ATOM 0 H CYS A 574 -2.397 6.033 6.394 1.00 0.00 H new ATOM 0 HA CYS A 574 0.552 6.005 6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.552 3.958 5.713 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.474 4.868 4.533 1.00 0.00 H new ATOM 0 HG CYS A 574 1.560 3.593 4.213 1.00 0.00 H new ATOM 168 N GLY A 575 -1.355 7.685 4.378 1.00 0.00 N ATOM 169 CA GLY A 575 -1.359 8.835 3.494 1.00 0.00 C ATOM 170 C GLY A 575 -0.392 8.680 2.337 1.00 0.00 C ATOM 171 O GLY A 575 0.534 9.476 2.183 1.00 0.00 O ATOM 0 H GLY A 575 -2.254 7.213 4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.366 8.986 3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.100 9.728 4.063 1.00 0.00 H new ATOM 175 N LYS A 576 -0.606 7.653 1.521 1.00 0.00 N ATOM 176 CA LYS A 576 0.251 7.399 0.375 1.00 0.00 C ATOM 177 C LYS A 576 -0.494 6.619 -0.703 1.00 0.00 C ATOM 178 O LYS A 576 -0.750 5.424 -0.555 1.00 0.00 O ATOM 179 CB LYS A 576 1.505 6.634 0.807 1.00 0.00 C ATOM 180 CG LYS A 576 2.761 7.490 0.834 1.00 0.00 C ATOM 181 CD LYS A 576 3.971 6.691 1.289 1.00 0.00 C ATOM 182 CE LYS A 576 5.209 7.040 0.477 1.00 0.00 C ATOM 183 NZ LYS A 576 6.425 7.135 1.331 1.00 0.00 N ATOM 0 H LYS A 576 -1.367 6.984 1.635 1.00 0.00 H new ATOM 0 HA LYS A 576 0.549 8.360 -0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.340 6.214 1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.661 5.796 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.946 7.898 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.611 8.337 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.161 6.886 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.761 5.626 1.194 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.364 6.283 -0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.051 7.988 -0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.247 7.374 0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.288 7.875 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.591 6.222 1.801 1.00 0.00 H new ATOM 197 N ARG A 577 -0.839 7.304 -1.789 1.00 0.00 N ATOM 198 CA ARG A 577 -1.552 6.676 -2.894 1.00 0.00 C ATOM 199 C ARG A 577 -0.572 6.093 -3.906 1.00 0.00 C ATOM 200 O ARG A 577 0.593 6.489 -3.955 1.00 0.00 O ATOM 201 CB ARG A 577 -2.469 7.690 -3.581 1.00 0.00 C ATOM 202 CG ARG A 577 -3.532 8.270 -2.662 1.00 0.00 C ATOM 203 CD ARG A 577 -4.834 8.520 -3.406 1.00 0.00 C ATOM 204 NE ARG A 577 -5.689 9.475 -2.707 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.473 10.788 -2.689 1.00 0.00 C ATOM 206 NH1 ARG A 577 -4.433 11.306 -3.331 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.300 11.587 -2.027 1.00 0.00 N ATOM 0 H ARG A 577 -0.636 8.294 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.159 5.866 -2.490 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.863 8.503 -3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.957 7.210 -4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.711 7.585 -1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.172 9.205 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.614 8.895 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.368 7.578 -3.529 1.00 0.00 H new ATOM 0 HE ARG A 577 -6.499 9.115 -2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -3.794 10.697 -3.842 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -4.273 12.313 -3.313 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.101 11.195 -1.532 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.135 12.593 -2.013 1.00 0.00 H new ATOM 221 N PHE A 578 -1.048 5.151 -4.712 1.00 0.00 N ATOM 222 CA PHE A 578 -0.210 4.515 -5.719 1.00 0.00 C ATOM 223 C PHE A 578 -0.933 4.435 -7.056 1.00 0.00 C ATOM 224 O PHE A 578 -2.153 4.588 -7.126 1.00 0.00 O ATOM 225 CB PHE A 578 0.194 3.112 -5.270 1.00 0.00 C ATOM 226 CG PHE A 578 1.289 3.094 -4.241 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.373 3.953 -4.339 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.233 2.212 -3.177 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.380 3.929 -3.393 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.235 2.183 -2.229 1.00 0.00 C ATOM 231 CZ PHE A 578 3.311 3.042 -2.337 1.00 0.00 C ATOM 0 H PHE A 578 -2.010 4.812 -4.687 1.00 0.00 H new ATOM 0 HA PHE A 578 0.686 5.124 -5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.681 2.605 -4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.517 2.542 -6.141 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.431 4.648 -5.163 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.394 1.537 -3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.220 4.603 -3.479 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.178 1.489 -1.403 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.097 3.020 -1.597 1.00 0.00 H new ATOM 241 N THR A 579 -0.172 4.191 -8.115 1.00 0.00 N ATOM 242 CA THR A 579 -0.737 4.086 -9.452 1.00 0.00 C ATOM 243 C THR A 579 -1.021 2.631 -9.822 1.00 0.00 C ATOM 244 O THR A 579 -1.629 2.357 -10.856 1.00 0.00 O ATOM 245 CB THR A 579 0.213 4.705 -10.477 1.00 0.00 C ATOM 246 OG1 THR A 579 0.662 5.976 -10.042 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.414 4.882 -11.844 1.00 0.00 C ATOM 0 H THR A 579 0.839 4.062 -8.073 1.00 0.00 H new ATOM 0 HA THR A 579 -1.681 4.631 -9.459 1.00 0.00 H new ATOM 0 HB THR A 579 1.042 4.002 -10.563 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.270 6.355 -10.711 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.314 5.326 -12.523 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.726 3.911 -12.230 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.282 5.536 -11.764 1.00 0.00 H new ATOM 255 N ARG A 580 -0.578 1.696 -8.979 1.00 0.00 N ATOM 256 CA ARG A 580 -0.795 0.282 -9.242 1.00 0.00 C ATOM 257 C ARG A 580 -1.227 -0.445 -7.978 1.00 0.00 C ATOM 258 O ARG A 580 -0.673 -0.222 -6.901 1.00 0.00 O ATOM 259 CB ARG A 580 0.476 -0.358 -9.800 1.00 0.00 C ATOM 260 CG ARG A 580 1.089 0.419 -10.950 1.00 0.00 C ATOM 261 CD ARG A 580 2.007 1.517 -10.446 1.00 0.00 C ATOM 262 NE ARG A 580 2.730 2.171 -11.534 1.00 0.00 N ATOM 263 CZ ARG A 580 3.813 1.662 -12.116 1.00 0.00 C ATOM 264 NH1 ARG A 580 4.303 0.495 -11.717 1.00 0.00 N ATOM 265 NH2 ARG A 580 4.409 2.321 -13.100 1.00 0.00 N ATOM 0 H ARG A 580 -0.071 1.895 -8.116 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.591 0.196 -9.981 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.210 -0.447 -8.999 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.247 -1.369 -10.136 1.00 0.00 H new ATOM 0 HG2 ARG A 580 1.649 -0.260 -11.593 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.298 0.855 -11.560 1.00 0.00 H new ATOM 0 HD2 ARG A 580 1.421 2.259 -9.904 1.00 0.00 H new ATOM 0 HD3 ARG A 580 2.721 1.096 -9.738 1.00 0.00 H new ATOM 0 HE ARG A 580 2.384 3.071 -11.867 1.00 0.00 H new ATOM 0 HH11 ARG A 580 3.849 -0.017 -10.960 1.00 0.00 H new ATOM 0 HH12 ARG A 580 5.133 0.110 -12.167 1.00 0.00 H new ATOM 0 HH21 ARG A 580 4.037 3.219 -13.411 1.00 0.00 H new ATOM 0 HH22 ARG A 580 5.239 1.931 -13.546 1.00 0.00 H new ATOM 279 N SER A 581 -2.214 -1.323 -8.113 1.00 0.00 N ATOM 280 CA SER A 581 -2.708 -2.088 -6.977 1.00 0.00 C ATOM 281 C SER A 581 -1.582 -2.914 -6.367 1.00 0.00 C ATOM 282 O SER A 581 -1.468 -3.027 -5.148 1.00 0.00 O ATOM 283 CB SER A 581 -3.854 -3.005 -7.410 1.00 0.00 C ATOM 284 OG SER A 581 -4.857 -3.075 -6.412 1.00 0.00 O ATOM 0 H SER A 581 -2.686 -1.522 -8.995 1.00 0.00 H new ATOM 0 HA SER A 581 -3.081 -1.391 -6.227 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.287 -2.636 -8.340 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.468 -4.004 -7.612 1.00 0.00 H new ATOM 0 HG SER A 581 -5.401 -2.260 -6.437 1.00 0.00 H new ATOM 290 N ASP A 582 -0.747 -3.482 -7.233 1.00 0.00 N ATOM 291 CA ASP A 582 0.381 -4.299 -6.800 1.00 0.00 C ATOM 292 C ASP A 582 1.248 -3.558 -5.788 1.00 0.00 C ATOM 293 O ASP A 582 1.812 -4.165 -4.879 1.00 0.00 O ATOM 294 CB ASP A 582 1.229 -4.701 -8.004 1.00 0.00 C ATOM 295 CG ASP A 582 0.587 -5.804 -8.823 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.280 -5.490 -9.665 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.951 -6.982 -8.622 1.00 0.00 O ATOM 0 H ASP A 582 -0.832 -3.390 -8.245 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.019 -5.192 -6.319 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.391 -3.829 -8.638 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.209 -5.031 -7.660 1.00 0.00 H new ATOM 302 N GLU A 583 1.355 -2.243 -5.952 1.00 0.00 N ATOM 303 CA GLU A 583 2.160 -1.429 -5.048 1.00 0.00 C ATOM 304 C GLU A 583 1.729 -1.622 -3.616 1.00 0.00 C ATOM 305 O GLU A 583 2.531 -1.977 -2.760 1.00 0.00 O ATOM 306 CB GLU A 583 2.023 0.047 -5.397 1.00 0.00 C ATOM 307 CG GLU A 583 3.272 0.859 -5.099 1.00 0.00 C ATOM 308 CD GLU A 583 4.508 0.295 -5.771 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.398 -0.167 -6.926 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.587 0.315 -5.142 1.00 0.00 O ATOM 0 H GLU A 583 0.897 -1.720 -6.699 1.00 0.00 H new ATOM 0 HA GLU A 583 3.197 -1.746 -5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.782 0.141 -6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.185 0.467 -4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.120 1.887 -5.429 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.432 0.891 -4.021 1.00 0.00 H new ATOM 317 N LEU A 584 0.459 -1.380 -3.363 1.00 0.00 N ATOM 318 CA LEU A 584 -0.068 -1.518 -2.017 1.00 0.00 C ATOM 319 C LEU A 584 0.115 -2.936 -1.500 1.00 0.00 C ATOM 320 O LEU A 584 0.339 -3.140 -0.311 1.00 0.00 O ATOM 321 CB LEU A 584 -1.541 -1.106 -1.959 1.00 0.00 C ATOM 322 CG LEU A 584 -2.522 -2.085 -2.609 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.516 -2.607 -1.583 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.250 -1.419 -3.767 1.00 0.00 C ATOM 0 H LEU A 584 -0.223 -1.089 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 584 0.497 -0.848 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.823 -0.975 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.649 -0.135 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.956 -2.931 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -4.205 -3.301 -2.064 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.980 -3.122 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.077 -1.772 -1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.943 -2.129 -4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.803 -0.555 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.526 -1.095 -4.514 1.00 0.00 H new ATOM 336 N GLN A 585 0.040 -3.914 -2.393 1.00 0.00 N ATOM 337 CA GLN A 585 0.219 -5.301 -1.996 1.00 0.00 C ATOM 338 C GLN A 585 1.611 -5.500 -1.412 1.00 0.00 C ATOM 339 O GLN A 585 1.764 -5.955 -0.280 1.00 0.00 O ATOM 340 CB GLN A 585 0.009 -6.233 -3.192 1.00 0.00 C ATOM 341 CG GLN A 585 -1.380 -6.850 -3.244 1.00 0.00 C ATOM 342 CD GLN A 585 -2.047 -6.680 -4.595 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.972 -5.473 -5.145 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.624 -7.622 -5.138 1.00 0.00 N flip ATOM 0 H GLN A 585 -0.142 -3.774 -3.387 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.523 -5.544 -1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.185 -5.676 -4.112 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.751 -7.031 -3.156 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.310 -7.912 -3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.004 -6.394 -2.476 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.657 -8.532 -4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.069 -7.492 -6.047 1.00 0.00 H new ATOM 353 N ARG A 586 2.625 -5.154 -2.194 1.00 0.00 N ATOM 354 CA ARG A 586 4.004 -5.286 -1.755 1.00 0.00 C ATOM 355 C ARG A 586 4.379 -4.233 -0.715 1.00 0.00 C ATOM 356 O ARG A 586 5.065 -4.535 0.260 1.00 0.00 O ATOM 357 CB ARG A 586 4.956 -5.215 -2.941 1.00 0.00 C ATOM 358 CG ARG A 586 5.030 -3.846 -3.600 1.00 0.00 C ATOM 359 CD ARG A 586 6.206 -3.755 -4.560 1.00 0.00 C ATOM 360 NE ARG A 586 5.909 -2.907 -5.712 1.00 0.00 N ATOM 361 CZ ARG A 586 6.842 -2.343 -6.478 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.130 -2.533 -6.217 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.486 -1.588 -7.508 1.00 0.00 N ATOM 0 H ARG A 586 2.516 -4.780 -3.136 1.00 0.00 H new ATOM 0 HA ARG A 586 4.096 -6.264 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.954 -5.500 -2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 586 4.646 -5.948 -3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.103 -3.649 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.123 -3.076 -2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.074 -3.359 -4.033 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.471 -4.755 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 586 4.930 -2.737 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.410 -3.113 -5.426 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.839 -2.099 -6.807 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.498 -1.439 -7.714 1.00 0.00 H new ATOM 0 HH22 ARG A 586 7.200 -1.156 -8.095 1.00 0.00 H new ATOM 377 N HIS A 587 3.937 -2.992 -0.924 1.00 0.00 N ATOM 378 CA HIS A 587 4.253 -1.922 0.012 1.00 0.00 C ATOM 379 C HIS A 587 3.651 -2.239 1.372 1.00 0.00 C ATOM 380 O HIS A 587 4.322 -2.131 2.398 1.00 0.00 O ATOM 381 CB HIS A 587 3.766 -0.564 -0.517 1.00 0.00 C ATOM 382 CG HIS A 587 3.017 0.254 0.485 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.589 1.224 1.277 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.705 0.229 0.809 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.624 1.748 2.045 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.458 1.179 1.799 1.00 0.00 N ATOM 0 H HIS A 587 3.368 -2.709 -1.722 1.00 0.00 H new ATOM 0 HA HIS A 587 5.335 -1.853 0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.627 0.007 -0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.125 -0.733 -1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.965 -0.424 0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.780 2.533 2.770 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.563 1.390 2.241 1.00 0.00 H new ATOM 394 N LYS A 588 2.389 -2.665 1.376 1.00 0.00 N ATOM 395 CA LYS A 588 1.735 -3.029 2.622 1.00 0.00 C ATOM 396 C LYS A 588 2.493 -4.190 3.257 1.00 0.00 C ATOM 397 O LYS A 588 2.561 -4.323 4.479 1.00 0.00 O ATOM 398 CB LYS A 588 0.268 -3.414 2.390 1.00 0.00 C ATOM 399 CG LYS A 588 0.065 -4.805 1.799 1.00 0.00 C ATOM 400 CD LYS A 588 -0.615 -5.745 2.783 1.00 0.00 C ATOM 401 CE LYS A 588 0.248 -5.995 4.008 1.00 0.00 C ATOM 402 NZ LYS A 588 -0.321 -7.058 4.882 1.00 0.00 N ATOM 0 H LYS A 588 1.810 -2.764 0.542 1.00 0.00 H new ATOM 0 HA LYS A 588 1.745 -2.168 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.264 -3.355 3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.186 -2.680 1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.537 -4.730 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.030 -5.220 1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.570 -5.320 3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.832 -6.693 2.291 1.00 0.00 H new ATOM 0 HE2 LYS A 588 1.251 -6.283 3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.346 -5.071 4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 0.298 -7.198 5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -1.268 -6.773 5.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -0.391 -7.947 4.347 1.00 0.00 H new ATOM 416 N ARG A 589 3.064 -5.025 2.389 1.00 0.00 N ATOM 417 CA ARG A 589 3.834 -6.190 2.808 1.00 0.00 C ATOM 418 C ARG A 589 4.895 -5.806 3.836 1.00 0.00 C ATOM 419 O ARG A 589 5.278 -6.616 4.680 1.00 0.00 O ATOM 420 CB ARG A 589 4.496 -6.848 1.595 1.00 0.00 C ATOM 421 CG ARG A 589 4.338 -8.359 1.563 1.00 0.00 C ATOM 422 CD ARG A 589 2.983 -8.764 1.005 1.00 0.00 C ATOM 423 NE ARG A 589 2.464 -9.969 1.646 1.00 0.00 N ATOM 424 CZ ARG A 589 1.181 -10.325 1.629 1.00 0.00 C ATOM 425 NH1 ARG A 589 0.284 -9.573 1.003 1.00 0.00 N ATOM 426 NH2 ARG A 589 0.794 -11.437 2.238 1.00 0.00 N ATOM 0 H ARG A 589 3.004 -4.911 1.377 1.00 0.00 H new ATOM 0 HA ARG A 589 3.149 -6.899 3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.069 -6.427 0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.558 -6.602 1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.129 -8.796 0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.453 -8.760 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 589 2.275 -7.947 1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.069 -8.933 -0.068 1.00 0.00 H new ATOM 0 HE ARG A 589 3.123 -10.574 2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 589 0.576 -8.717 0.531 1.00 0.00 H new ATOM 0 HH12 ARG A 589 -0.697 -9.851 0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 589 1.479 -12.020 2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 589 -0.189 -11.710 2.225 1.00 0.00 H new ATOM 440 N THR A 590 5.366 -4.565 3.756 1.00 0.00 N ATOM 441 CA THR A 590 6.384 -4.073 4.678 1.00 0.00 C ATOM 442 C THR A 590 5.909 -2.807 5.383 1.00 0.00 C ATOM 443 O THR A 590 6.707 -1.928 5.709 1.00 0.00 O ATOM 444 CB THR A 590 7.688 -3.794 3.929 1.00 0.00 C ATOM 445 OG1 THR A 590 8.690 -3.337 4.820 1.00 0.00 O ATOM 446 CG2 THR A 590 7.540 -2.759 2.835 1.00 0.00 C ATOM 0 H THR A 590 5.059 -3.882 3.063 1.00 0.00 H new ATOM 0 HA THR A 590 6.562 -4.842 5.429 1.00 0.00 H new ATOM 0 HB THR A 590 7.968 -4.744 3.473 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.327 -2.620 5.381 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.501 -2.609 2.344 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.809 -3.104 2.104 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.203 -1.817 3.268 1.00 0.00 H new ATOM 454 N HIS A 591 4.604 -2.722 5.615 1.00 0.00 N ATOM 455 CA HIS A 591 4.019 -1.565 6.281 1.00 0.00 C ATOM 456 C HIS A 591 4.238 -1.636 7.789 1.00 0.00 C ATOM 457 O HIS A 591 4.701 -0.675 8.404 1.00 0.00 O ATOM 458 CB HIS A 591 2.524 -1.477 5.971 1.00 0.00 C ATOM 459 CG HIS A 591 2.054 -0.087 5.684 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.327 0.998 6.486 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.313 0.389 4.651 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.757 2.075 5.930 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.129 1.758 4.813 1.00 0.00 N ATOM 0 H HIS A 591 3.931 -3.441 5.351 1.00 0.00 H new ATOM 0 HA HIS A 591 4.514 -0.670 5.905 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.301 -2.111 5.113 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.962 -1.875 6.816 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.928 -0.202 3.833 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.805 3.072 6.342 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.615 2.387 4.196 1.00 0.00 H new