USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 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 -141:sc= -1.76 USER MOD Set 1.2: A 574 CYS SG : rot 111:sc= 1.08 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -2.94 X(o=-4.3,f=-4.2) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -0.678 K(o=-4.3,f=-14!) USER MOD Single : A 568 MET CE :methyl 158:sc= -1.44 (180deg=-2.13) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.024 USER MOD Single : A 572 SER OG : rot 180:sc= 0.0742 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 180:sc= 0 USER MOD Single : A 585 GLN : amide:sc= -0.475 X(o=-0.47,f=-0.76) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -43:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.187 4.487 -8.671 1.00 0.00 N ATOM 28 CA PRO A 566 -7.874 3.869 -7.537 1.00 0.00 C ATOM 29 C PRO A 566 -6.977 2.917 -6.749 1.00 0.00 C ATOM 30 O PRO A 566 -7.372 1.793 -6.439 1.00 0.00 O ATOM 31 CB PRO A 566 -9.000 3.098 -8.217 1.00 0.00 C ATOM 32 CG PRO A 566 -8.426 2.682 -9.529 1.00 0.00 C ATOM 33 CD PRO A 566 -7.443 3.757 -9.928 1.00 0.00 C ATOM 0 HA PRO A 566 -8.205 4.604 -6.803 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.304 2.235 -7.625 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.884 3.721 -8.350 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -7.930 1.715 -9.446 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.210 2.575 -10.279 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.527 3.330 -10.336 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.857 4.413 -10.694 1.00 0.00 H new ATOM 41 N PHE A 567 -5.771 3.371 -6.425 1.00 0.00 N ATOM 42 CA PHE A 567 -4.826 2.554 -5.670 1.00 0.00 C ATOM 43 C PHE A 567 -4.277 3.326 -4.475 1.00 0.00 C ATOM 44 O PHE A 567 -3.327 4.097 -4.605 1.00 0.00 O ATOM 45 CB PHE A 567 -3.677 2.097 -6.571 1.00 0.00 C ATOM 46 CG PHE A 567 -4.121 1.661 -7.939 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.721 0.427 -8.126 1.00 0.00 C ATOM 48 CD2 PHE A 567 -3.940 2.488 -9.036 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.133 0.024 -9.383 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.349 2.091 -10.295 1.00 0.00 C ATOM 51 CZ PHE A 567 -4.947 0.858 -10.468 1.00 0.00 C ATOM 0 H PHE A 567 -5.425 4.298 -6.672 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.356 1.676 -5.301 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -2.961 2.912 -6.673 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.154 1.272 -6.088 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.869 -0.228 -7.280 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.474 3.454 -8.906 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.599 -0.941 -9.516 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.201 2.744 -11.142 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.269 0.546 -11.451 1.00 0.00 H new ATOM 61 N MET A 568 -4.882 3.114 -3.311 1.00 0.00 N ATOM 62 CA MET A 568 -4.454 3.793 -2.093 1.00 0.00 C ATOM 63 C MET A 568 -4.658 2.903 -0.872 1.00 0.00 C ATOM 64 O MET A 568 -5.782 2.504 -0.565 1.00 0.00 O ATOM 65 CB MET A 568 -5.228 5.102 -1.913 1.00 0.00 C ATOM 66 CG MET A 568 -5.416 5.885 -3.203 1.00 0.00 C ATOM 67 SD MET A 568 -6.550 7.274 -3.016 1.00 0.00 S ATOM 68 CE MET A 568 -6.031 7.930 -1.432 1.00 0.00 C ATOM 0 H MET A 568 -5.669 2.478 -3.185 1.00 0.00 H new ATOM 0 HA MET A 568 -3.391 4.015 -2.188 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.207 4.879 -1.488 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.702 5.728 -1.192 1.00 0.00 H new ATOM 0 HG2 MET A 568 -4.449 6.255 -3.543 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.792 5.216 -3.977 1.00 0.00 H new ATOM 0 HE1 MET A 568 -6.338 8.973 -1.352 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.493 7.353 -0.630 1.00 0.00 H new ATOM 0 HE3 MET A 568 -4.946 7.863 -1.348 1.00 0.00 H new ATOM 78 N CYS A 569 -3.568 2.598 -0.172 1.00 0.00 N ATOM 79 CA CYS A 569 -3.643 1.761 1.019 1.00 0.00 C ATOM 80 C CYS A 569 -4.519 2.438 2.077 1.00 0.00 C ATOM 81 O CYS A 569 -4.276 3.584 2.456 1.00 0.00 O ATOM 82 CB CYS A 569 -2.225 1.458 1.551 1.00 0.00 C ATOM 83 SG CYS A 569 -1.759 2.326 3.072 1.00 0.00 S ATOM 0 H CYS A 569 -2.628 2.917 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.105 0.807 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.143 0.385 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.503 1.710 0.774 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.516 2.698 2.996 1.00 0.00 H new ATOM 88 N THR A 570 -5.553 1.734 2.528 1.00 0.00 N ATOM 89 CA THR A 570 -6.477 2.282 3.518 1.00 0.00 C ATOM 90 C THR A 570 -6.088 1.883 4.939 1.00 0.00 C ATOM 91 O THR A 570 -6.952 1.628 5.778 1.00 0.00 O ATOM 92 CB THR A 570 -7.903 1.815 3.221 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.924 0.433 2.912 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.545 2.554 2.067 1.00 0.00 C ATOM 0 H THR A 570 -5.773 0.785 2.225 1.00 0.00 H new ATOM 0 HA THR A 570 -6.425 3.369 3.450 1.00 0.00 H new ATOM 0 HB THR A 570 -8.471 2.025 4.127 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.845 0.153 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.555 2.175 1.909 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.589 3.619 2.296 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.954 2.401 1.164 1.00 0.00 H new ATOM 102 N TRP A 571 -4.789 1.832 5.207 1.00 0.00 N ATOM 103 CA TRP A 571 -4.302 1.466 6.531 1.00 0.00 C ATOM 104 C TRP A 571 -4.741 2.487 7.577 1.00 0.00 C ATOM 105 O TRP A 571 -5.243 3.559 7.240 1.00 0.00 O ATOM 106 CB TRP A 571 -2.779 1.336 6.518 1.00 0.00 C ATOM 107 CG TRP A 571 -2.323 -0.052 6.196 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.540 -0.859 6.969 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.633 -0.800 5.016 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.347 -2.066 6.342 1.00 0.00 N ATOM 111 CE2 TRP A 571 -2.008 -2.053 5.141 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.380 -0.532 3.864 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -2.109 -3.035 4.160 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.477 -1.505 2.893 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.847 -2.742 3.046 1.00 0.00 C ATOM 0 H TRP A 571 -4.056 2.039 4.528 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.734 0.502 6.798 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.365 2.029 5.786 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.385 1.627 7.492 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -1.132 -0.589 7.932 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.801 -2.845 6.710 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.872 0.421 3.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.623 -3.993 4.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.050 -1.308 1.999 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.945 -3.484 2.267 1.00 0.00 H new ATOM 126 N SER A 572 -4.559 2.140 8.848 1.00 0.00 N ATOM 127 CA SER A 572 -4.947 3.018 9.949 1.00 0.00 C ATOM 128 C SER A 572 -4.385 4.426 9.768 1.00 0.00 C ATOM 129 O SER A 572 -5.102 5.414 9.926 1.00 0.00 O ATOM 130 CB SER A 572 -4.470 2.438 11.282 1.00 0.00 C ATOM 131 OG SER A 572 -4.396 1.024 11.225 1.00 0.00 O ATOM 0 H SER A 572 -4.145 1.256 9.142 1.00 0.00 H new ATOM 0 HA SER A 572 -6.035 3.085 9.950 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.491 2.847 11.531 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.152 2.738 12.078 1.00 0.00 H new ATOM 0 HG SER A 572 -4.087 0.678 12.088 1.00 0.00 H new ATOM 137 N TYR A 573 -3.101 4.512 9.439 1.00 0.00 N ATOM 138 CA TYR A 573 -2.452 5.803 9.241 1.00 0.00 C ATOM 139 C TYR A 573 -1.146 5.645 8.470 1.00 0.00 C ATOM 140 O TYR A 573 -0.059 5.727 9.043 1.00 0.00 O ATOM 141 CB TYR A 573 -2.188 6.476 10.590 1.00 0.00 C ATOM 142 CG TYR A 573 -2.383 7.976 10.567 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.656 8.531 10.542 1.00 0.00 C ATOM 144 CD2 TYR A 573 -1.292 8.837 10.568 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.838 9.901 10.520 1.00 0.00 C ATOM 146 CE2 TYR A 573 -1.466 10.208 10.547 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.740 10.734 10.523 1.00 0.00 C ATOM 148 OH TYR A 573 -2.916 12.099 10.501 1.00 0.00 O ATOM 0 H TYR A 573 -2.490 3.706 9.304 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.121 6.432 8.655 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.852 6.043 11.339 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.167 6.255 10.903 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -4.518 7.881 10.540 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.292 8.428 10.585 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.835 10.316 10.501 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -0.608 10.864 10.549 1.00 0.00 H new ATOM 0 HH TYR A 573 -2.042 12.542 10.508 1.00 0.00 H new ATOM 158 N CYS A 574 -1.263 5.422 7.167 1.00 0.00 N ATOM 159 CA CYS A 574 -0.095 5.255 6.311 1.00 0.00 C ATOM 160 C CYS A 574 0.193 6.538 5.538 1.00 0.00 C ATOM 161 O CYS A 574 1.330 7.010 5.498 1.00 0.00 O ATOM 162 CB CYS A 574 -0.316 4.094 5.339 1.00 0.00 C ATOM 163 SG CYS A 574 1.029 3.849 4.155 1.00 0.00 S ATOM 0 H CYS A 574 -2.156 5.353 6.679 1.00 0.00 H new ATOM 0 HA CYS A 574 0.765 5.031 6.942 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.452 3.177 5.912 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.241 4.267 4.789 1.00 0.00 H new ATOM 0 HG CYS A 574 1.658 2.746 4.435 1.00 0.00 H new ATOM 168 N GLY A 575 -0.846 7.099 4.928 1.00 0.00 N ATOM 169 CA GLY A 575 -0.688 8.323 4.166 1.00 0.00 C ATOM 170 C GLY A 575 0.230 8.152 2.972 1.00 0.00 C ATOM 171 O GLY A 575 1.249 8.834 2.861 1.00 0.00 O ATOM 0 H GLY A 575 -1.796 6.727 4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.666 8.661 3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.291 9.103 4.816 1.00 0.00 H new ATOM 175 N LYS A 576 -0.132 7.241 2.073 1.00 0.00 N ATOM 176 CA LYS A 576 0.662 6.988 0.883 1.00 0.00 C ATOM 177 C LYS A 576 -0.215 6.480 -0.257 1.00 0.00 C ATOM 178 O LYS A 576 -0.889 5.458 -0.128 1.00 0.00 O ATOM 179 CB LYS A 576 1.771 5.978 1.188 1.00 0.00 C ATOM 180 CG LYS A 576 3.163 6.477 0.835 1.00 0.00 C ATOM 181 CD LYS A 576 4.115 5.324 0.561 1.00 0.00 C ATOM 182 CE LYS A 576 5.567 5.751 0.709 1.00 0.00 C ATOM 183 NZ LYS A 576 6.167 5.253 1.977 1.00 0.00 N ATOM 0 H LYS A 576 -0.972 6.667 2.150 1.00 0.00 H new ATOM 0 HA LYS A 576 1.118 7.928 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.742 5.728 2.249 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.574 5.058 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.108 7.121 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.551 7.084 1.653 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.904 4.505 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.947 4.944 -0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 576 6.143 5.376 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.630 6.839 0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.157 5.566 2.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.633 5.631 2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.131 4.214 1.994 1.00 0.00 H new ATOM 197 N ARG A 577 -0.202 7.201 -1.373 1.00 0.00 N ATOM 198 CA ARG A 577 -0.997 6.822 -2.536 1.00 0.00 C ATOM 199 C ARG A 577 -0.207 5.894 -3.452 1.00 0.00 C ATOM 200 O ARG A 577 1.014 5.789 -3.340 1.00 0.00 O ATOM 201 CB ARG A 577 -1.444 8.066 -3.304 1.00 0.00 C ATOM 202 CG ARG A 577 -2.866 8.494 -2.983 1.00 0.00 C ATOM 203 CD ARG A 577 -3.595 8.985 -4.223 1.00 0.00 C ATOM 204 NE ARG A 577 -4.667 9.922 -3.894 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.249 10.725 -4.781 1.00 0.00 C ATOM 206 NH1 ARG A 577 -4.869 10.706 -6.053 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.214 11.548 -4.397 1.00 0.00 N ATOM 0 H ARG A 577 0.349 8.050 -1.497 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.881 6.289 -2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.765 8.888 -3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.363 7.872 -4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.410 7.655 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.848 9.285 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.884 9.468 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.011 8.133 -4.760 1.00 0.00 H new ATOM 0 HE ARG A 577 -4.988 9.963 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.128 10.074 -6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -5.319 11.324 -6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.511 11.566 -3.421 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.660 12.164 -5.077 1.00 0.00 H new ATOM 221 N PHE A 578 -0.911 5.215 -4.351 1.00 0.00 N ATOM 222 CA PHE A 578 -0.271 4.290 -5.275 1.00 0.00 C ATOM 223 C PHE A 578 -0.903 4.362 -6.660 1.00 0.00 C ATOM 224 O PHE A 578 -2.002 4.891 -6.827 1.00 0.00 O ATOM 225 CB PHE A 578 -0.366 2.864 -4.736 1.00 0.00 C ATOM 226 CG PHE A 578 0.193 2.714 -3.351 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.554 3.081 -2.244 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.466 2.209 -3.158 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.040 2.946 -0.969 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.987 2.070 -1.887 1.00 0.00 C ATOM 231 CZ PHE A 578 1.233 2.439 -0.791 1.00 0.00 C ATOM 0 H PHE A 578 -1.923 5.288 -4.458 1.00 0.00 H new ATOM 0 HA PHE A 578 0.777 4.577 -5.365 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.411 2.553 -4.734 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.166 2.192 -5.410 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.550 3.477 -2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.060 1.920 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.632 3.236 -0.113 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.982 1.673 -1.750 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.638 2.332 0.205 1.00 0.00 H new ATOM 241 N THR A 579 -0.198 3.824 -7.649 1.00 0.00 N ATOM 242 CA THR A 579 -0.684 3.818 -9.023 1.00 0.00 C ATOM 243 C THR A 579 -0.981 2.395 -9.495 1.00 0.00 C ATOM 244 O THR A 579 -1.611 2.198 -10.534 1.00 0.00 O ATOM 245 CB THR A 579 0.343 4.470 -9.950 1.00 0.00 C ATOM 246 OG1 THR A 579 0.780 5.709 -9.420 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.188 4.729 -11.343 1.00 0.00 C ATOM 0 H THR A 579 0.714 3.385 -7.524 1.00 0.00 H new ATOM 0 HA THR A 579 -1.611 4.391 -9.055 1.00 0.00 H new ATOM 0 HB THR A 579 1.165 3.757 -10.019 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.438 6.110 -10.026 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.591 5.192 -11.949 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.489 3.786 -11.799 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.049 5.396 -11.286 1.00 0.00 H new ATOM 255 N ARG A 580 -0.528 1.405 -8.727 1.00 0.00 N ATOM 256 CA ARG A 580 -0.752 0.007 -9.074 1.00 0.00 C ATOM 257 C ARG A 580 -1.099 -0.808 -7.833 1.00 0.00 C ATOM 258 O ARG A 580 -0.486 -0.642 -6.778 1.00 0.00 O ATOM 259 CB ARG A 580 0.489 -0.577 -9.752 1.00 0.00 C ATOM 260 CG ARG A 580 0.723 -0.045 -11.156 1.00 0.00 C ATOM 261 CD ARG A 580 -0.234 -0.672 -12.156 1.00 0.00 C ATOM 262 NE ARG A 580 0.376 -1.794 -12.867 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.290 -2.598 -13.693 1.00 0.00 C ATOM 264 NH1 ARG A 580 -1.585 -2.409 -13.914 1.00 0.00 N ATOM 265 NH2 ARG A 580 0.341 -3.595 -14.299 1.00 0.00 N ATOM 0 H ARG A 580 -0.005 1.547 -7.863 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.592 -0.042 -9.767 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.364 -0.359 -9.139 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.392 -1.662 -9.795 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.598 1.038 -11.161 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.751 -0.249 -11.457 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.128 -1.015 -11.636 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.553 0.083 -12.875 1.00 0.00 H new ATOM 0 HE ARG A 580 1.370 -1.971 -12.722 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -2.075 -1.644 -13.450 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -2.090 -3.028 -14.548 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.336 -3.745 -14.132 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -0.169 -4.211 -14.932 1.00 0.00 H new ATOM 279 N SER A 581 -2.087 -1.686 -7.964 1.00 0.00 N ATOM 280 CA SER A 581 -2.516 -2.524 -6.851 1.00 0.00 C ATOM 281 C SER A 581 -1.363 -3.380 -6.334 1.00 0.00 C ATOM 282 O SER A 581 -1.296 -3.693 -5.146 1.00 0.00 O ATOM 283 CB SER A 581 -3.679 -3.420 -7.279 1.00 0.00 C ATOM 284 OG SER A 581 -3.214 -4.559 -7.982 1.00 0.00 O ATOM 0 H SER A 581 -2.606 -1.836 -8.829 1.00 0.00 H new ATOM 0 HA SER A 581 -2.847 -1.870 -6.045 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.241 -3.736 -6.400 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.365 -2.854 -7.910 1.00 0.00 H new ATOM 0 HG SER A 581 -3.977 -5.116 -8.243 1.00 0.00 H new ATOM 290 N ASP A 582 -0.460 -3.758 -7.233 1.00 0.00 N ATOM 291 CA ASP A 582 0.688 -4.582 -6.868 1.00 0.00 C ATOM 292 C ASP A 582 1.518 -3.919 -5.774 1.00 0.00 C ATOM 293 O ASP A 582 2.011 -4.589 -4.867 1.00 0.00 O ATOM 294 CB ASP A 582 1.561 -4.853 -8.095 1.00 0.00 C ATOM 295 CG ASP A 582 1.256 -6.194 -8.735 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.061 -6.510 -8.909 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.213 -6.927 -9.061 1.00 0.00 O ATOM 0 H ASP A 582 -0.501 -3.507 -8.221 1.00 0.00 H new ATOM 0 HA ASP A 582 0.310 -5.529 -6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.409 -4.061 -8.828 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.611 -4.822 -7.805 1.00 0.00 H new ATOM 302 N GLU A 583 1.668 -2.601 -5.859 1.00 0.00 N ATOM 303 CA GLU A 583 2.438 -1.859 -4.866 1.00 0.00 C ATOM 304 C GLU A 583 1.914 -2.118 -3.475 1.00 0.00 C ATOM 305 O GLU A 583 2.662 -2.506 -2.588 1.00 0.00 O ATOM 306 CB GLU A 583 2.400 -0.361 -5.150 1.00 0.00 C ATOM 307 CG GLU A 583 3.692 0.351 -4.784 1.00 0.00 C ATOM 308 CD GLU A 583 4.905 -0.255 -5.461 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.842 -0.501 -6.684 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.919 -0.485 -4.768 1.00 0.00 O ATOM 0 H GLU A 583 1.269 -2.027 -6.601 1.00 0.00 H new ATOM 0 HA GLU A 583 3.470 -2.205 -4.929 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.193 -0.204 -6.209 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.576 0.087 -4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.614 1.402 -5.061 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.828 0.315 -3.703 1.00 0.00 H new ATOM 317 N LEU A 584 0.629 -1.898 -3.285 1.00 0.00 N ATOM 318 CA LEU A 584 0.021 -2.101 -1.983 1.00 0.00 C ATOM 319 C LEU A 584 0.306 -3.497 -1.454 1.00 0.00 C ATOM 320 O LEU A 584 0.459 -3.683 -0.251 1.00 0.00 O ATOM 321 CB LEU A 584 -1.487 -1.859 -2.050 1.00 0.00 C ATOM 322 CG LEU A 584 -1.907 -0.389 -2.095 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.770 0.162 -3.505 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.334 -0.229 -1.594 1.00 0.00 C ATOM 0 H LEU A 584 -0.013 -1.580 -4.011 1.00 0.00 H new ATOM 0 HA LEU A 584 0.462 -1.381 -1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.881 -2.360 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.953 -2.328 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.246 0.179 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.073 1.209 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.732 0.081 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.406 -0.408 -4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.617 0.823 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.008 -0.810 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.401 -0.585 -0.566 1.00 0.00 H new ATOM 336 N GLN A 585 0.395 -4.474 -2.346 1.00 0.00 N ATOM 337 CA GLN A 585 0.681 -5.837 -1.928 1.00 0.00 C ATOM 338 C GLN A 585 2.079 -5.913 -1.326 1.00 0.00 C ATOM 339 O GLN A 585 2.257 -6.339 -0.185 1.00 0.00 O ATOM 340 CB GLN A 585 0.565 -6.803 -3.111 1.00 0.00 C ATOM 341 CG GLN A 585 -0.603 -6.503 -4.039 1.00 0.00 C ATOM 342 CD GLN A 585 -1.900 -6.257 -3.292 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.569 -7.197 -2.862 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.262 -4.989 -3.135 1.00 0.00 N ATOM 0 H GLN A 585 0.275 -4.350 -3.351 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.050 -6.128 -1.174 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.491 -6.771 -3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.462 -7.819 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.365 -5.627 -4.643 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.738 -7.338 -4.727 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.677 -4.242 -3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.125 -4.762 -2.641 1.00 0.00 H new ATOM 353 N ARG A 586 3.068 -5.493 -2.105 1.00 0.00 N ATOM 354 CA ARG A 586 4.452 -5.505 -1.658 1.00 0.00 C ATOM 355 C ARG A 586 4.730 -4.413 -0.628 1.00 0.00 C ATOM 356 O ARG A 586 5.485 -4.628 0.320 1.00 0.00 O ATOM 357 CB ARG A 586 5.406 -5.347 -2.835 1.00 0.00 C ATOM 358 CG ARG A 586 4.920 -6.000 -4.120 1.00 0.00 C ATOM 359 CD ARG A 586 6.015 -6.041 -5.176 1.00 0.00 C ATOM 360 NE ARG A 586 6.391 -7.410 -5.522 1.00 0.00 N ATOM 361 CZ ARG A 586 7.221 -7.722 -6.515 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.762 -6.768 -7.262 1.00 0.00 N ATOM 363 NH2 ARG A 586 7.510 -8.992 -6.763 1.00 0.00 N ATOM 0 H ARG A 586 2.935 -5.139 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 586 4.619 -6.472 -1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.567 -4.285 -3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.372 -5.774 -2.566 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.580 -7.014 -3.908 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.062 -5.450 -4.506 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.675 -5.521 -6.072 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.891 -5.506 -4.810 1.00 0.00 H new ATOM 0 HE ARG A 586 5.994 -8.171 -4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.543 -5.789 -7.077 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.397 -7.013 -8.021 1.00 0.00 H new ATOM 0 HH21 ARG A 586 7.096 -9.730 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.146 -9.231 -7.524 1.00 0.00 H new ATOM 377 N HIS A 587 4.130 -3.235 -0.811 1.00 0.00 N ATOM 378 CA HIS A 587 4.348 -2.141 0.121 1.00 0.00 C ATOM 379 C HIS A 587 3.772 -2.516 1.475 1.00 0.00 C ATOM 380 O HIS A 587 4.418 -2.333 2.507 1.00 0.00 O ATOM 381 CB HIS A 587 3.735 -0.834 -0.404 1.00 0.00 C ATOM 382 CG HIS A 587 2.960 -0.072 0.623 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.503 0.886 1.448 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.653 -0.160 0.956 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.528 1.341 2.246 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.381 0.739 1.988 1.00 0.00 N ATOM 0 H HIS A 587 3.500 -3.021 -1.585 1.00 0.00 H new ATOM 0 HA HIS A 587 5.419 -1.969 0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.533 -0.199 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.079 -1.064 -1.243 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.933 -0.821 0.496 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.662 2.101 3.002 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.484 0.898 2.447 1.00 0.00 H new ATOM 394 N LYS A 588 2.564 -3.074 1.467 1.00 0.00 N ATOM 395 CA LYS A 588 1.940 -3.501 2.704 1.00 0.00 C ATOM 396 C LYS A 588 2.827 -4.548 3.367 1.00 0.00 C ATOM 397 O LYS A 588 2.895 -4.653 4.591 1.00 0.00 O ATOM 398 CB LYS A 588 0.537 -4.068 2.458 1.00 0.00 C ATOM 399 CG LYS A 588 0.505 -5.488 1.899 1.00 0.00 C ATOM 400 CD LYS A 588 -0.774 -6.210 2.293 1.00 0.00 C ATOM 401 CE LYS A 588 -1.840 -6.087 1.216 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.536 -7.381 0.974 1.00 0.00 N ATOM 0 H LYS A 588 2.009 -3.237 0.627 1.00 0.00 H new ATOM 0 HA LYS A 588 1.830 -2.637 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.016 -4.051 3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.011 -3.409 1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.586 -5.455 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.367 -6.045 2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.557 -7.263 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.152 -5.798 3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.569 -5.332 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.382 -5.742 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -3.255 -7.255 0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -1.845 -8.095 0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.995 -7.698 1.852 1.00 0.00 H new ATOM 416 N ARG A 589 3.512 -5.317 2.520 1.00 0.00 N ATOM 417 CA ARG A 589 4.417 -6.366 2.972 1.00 0.00 C ATOM 418 C ARG A 589 5.363 -5.843 4.049 1.00 0.00 C ATOM 419 O ARG A 589 5.831 -6.598 4.901 1.00 0.00 O ATOM 420 CB ARG A 589 5.220 -6.919 1.791 1.00 0.00 C ATOM 421 CG ARG A 589 5.292 -8.437 1.765 1.00 0.00 C ATOM 422 CD ARG A 589 3.914 -9.052 1.579 1.00 0.00 C ATOM 423 NE ARG A 589 3.988 -10.429 1.097 1.00 0.00 N ATOM 424 CZ ARG A 589 2.923 -11.152 0.755 1.00 0.00 C ATOM 425 NH1 ARG A 589 1.705 -10.632 0.839 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.077 -12.397 0.327 1.00 0.00 N ATOM 0 H ARG A 589 3.453 -5.228 1.506 1.00 0.00 H new ATOM 0 HA ARG A 589 3.818 -7.169 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.772 -6.568 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.232 -6.516 1.829 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.948 -8.758 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.731 -8.798 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.376 -9.028 2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.342 -8.451 0.872 1.00 0.00 H new ATOM 0 HE ARG A 589 4.908 -10.862 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 589 1.581 -9.674 1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 589 0.893 -11.190 0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.011 -12.801 0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 589 2.261 -12.951 0.065 1.00 0.00 H new ATOM 440 N THR A 590 5.634 -4.541 4.006 1.00 0.00 N ATOM 441 CA THR A 590 6.518 -3.909 4.978 1.00 0.00 C ATOM 442 C THR A 590 5.749 -2.908 5.835 1.00 0.00 C ATOM 443 O THR A 590 6.313 -1.924 6.314 1.00 0.00 O ATOM 444 CB THR A 590 7.674 -3.207 4.265 1.00 0.00 C ATOM 445 OG1 THR A 590 8.563 -2.629 5.203 1.00 0.00 O ATOM 446 CG2 THR A 590 7.220 -2.111 3.326 1.00 0.00 C ATOM 0 H THR A 590 5.253 -3.903 3.307 1.00 0.00 H new ATOM 0 HA THR A 590 6.921 -4.685 5.628 1.00 0.00 H new ATOM 0 HB THR A 590 8.167 -3.983 3.679 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.049 -2.185 5.910 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.089 -1.654 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.570 -2.534 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.673 -1.354 3.888 1.00 0.00 H new ATOM 454 N HIS A 591 4.458 -3.166 6.022 1.00 0.00 N ATOM 455 CA HIS A 591 3.609 -2.289 6.819 1.00 0.00 C ATOM 456 C HIS A 591 3.516 -2.785 8.258 1.00 0.00 C ATOM 457 O HIS A 591 3.451 -3.989 8.507 1.00 0.00 O ATOM 458 CB HIS A 591 2.210 -2.205 6.202 1.00 0.00 C ATOM 459 CG HIS A 591 1.680 -0.809 6.098 1.00 0.00 C ATOM 460 ND1 HIS A 591 1.674 0.091 7.140 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.127 -0.161 5.041 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.130 1.232 6.694 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.782 1.131 5.426 1.00 0.00 N ATOM 0 H HIS A 591 3.977 -3.976 5.632 1.00 0.00 H new ATOM 0 HA HIS A 591 4.056 -1.295 6.826 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.234 -2.650 5.207 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.522 -2.801 6.801 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.978 -0.581 4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 591 0.994 2.119 7.295 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.349 1.851 4.847 1.00 0.00 H new