USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=11 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 585 GLN :FLIP amide:sc= -3.61! C(o=-8.1!,f=-3.7!) USER MOD Set 1.2: A 588 LYS NZ :NH3+ 134:sc= -0.044 (180deg=-0.094) USER MOD Set 2.1: A 569 CYS SG : rot -137:sc= -3.73 USER MOD Set 2.2: A 574 CYS SG : rot 119:sc= -1.43 USER MOD Set 2.3: A 587 HIS : no HE2:sc= -7.22 K(o=-16,f=-16!) USER MOD Set 2.4: A 591 HIS : no HD1:sc= -3.47 K(o=-16,f=-23!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 590 THR OG1 : rot -43:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.646 4.775 -8.897 1.00 0.00 N ATOM 28 CA PRO A 566 -7.460 4.630 -7.684 1.00 0.00 C ATOM 29 C PRO A 566 -6.932 3.545 -6.748 1.00 0.00 C ATOM 30 O PRO A 566 -7.627 2.570 -6.457 1.00 0.00 O ATOM 31 CB PRO A 566 -8.841 4.248 -8.224 1.00 0.00 C ATOM 32 CG PRO A 566 -8.570 3.615 -9.544 1.00 0.00 C ATOM 33 CD PRO A 566 -7.367 4.322 -10.103 1.00 0.00 C ATOM 0 HA PRO A 566 -7.458 5.541 -7.085 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.352 3.559 -7.552 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.481 5.124 -8.329 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.379 2.548 -9.433 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.427 3.718 -10.209 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.755 3.655 -10.710 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.653 5.160 -10.739 1.00 0.00 H new ATOM 41 N PHE A 567 -5.703 3.723 -6.273 1.00 0.00 N ATOM 42 CA PHE A 567 -5.088 2.762 -5.363 1.00 0.00 C ATOM 43 C PHE A 567 -4.528 3.467 -4.132 1.00 0.00 C ATOM 44 O PHE A 567 -3.654 4.326 -4.243 1.00 0.00 O ATOM 45 CB PHE A 567 -3.973 1.989 -6.070 1.00 0.00 C ATOM 46 CG PHE A 567 -4.446 1.197 -7.254 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.123 0.001 -7.079 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.210 1.648 -8.542 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.558 -0.730 -8.168 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.643 0.922 -9.635 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.317 -0.269 -9.448 1.00 0.00 C ATOM 0 H PHE A 567 -5.114 4.523 -6.503 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.858 2.059 -5.045 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.206 2.692 -6.397 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.502 1.313 -5.356 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.313 -0.364 -6.080 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.682 2.578 -8.694 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.086 -1.660 -8.019 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.455 1.285 -10.634 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.655 -0.839 -10.301 1.00 0.00 H new ATOM 61 N MET A 568 -5.036 3.100 -2.961 1.00 0.00 N ATOM 62 CA MET A 568 -4.582 3.701 -1.713 1.00 0.00 C ATOM 63 C MET A 568 -4.638 2.692 -0.571 1.00 0.00 C ATOM 64 O MET A 568 -5.659 2.038 -0.358 1.00 0.00 O ATOM 65 CB MET A 568 -5.438 4.921 -1.370 1.00 0.00 C ATOM 66 CG MET A 568 -6.926 4.619 -1.294 1.00 0.00 C ATOM 67 SD MET A 568 -7.944 6.097 -1.467 1.00 0.00 S ATOM 68 CE MET A 568 -9.427 5.591 -0.601 1.00 0.00 C ATOM 0 H MET A 568 -5.761 2.391 -2.850 1.00 0.00 H new ATOM 0 HA MET A 568 -3.547 4.016 -1.846 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.109 5.328 -0.414 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.271 5.694 -2.120 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.189 3.908 -2.077 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.147 4.140 -0.340 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.155 6.402 -0.621 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.850 4.712 -1.087 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.180 5.351 0.433 1.00 0.00 H new ATOM 78 N CYS A 569 -3.538 2.574 0.166 1.00 0.00 N ATOM 79 CA CYS A 569 -3.473 1.647 1.290 1.00 0.00 C ATOM 80 C CYS A 569 -4.545 2.000 2.325 1.00 0.00 C ATOM 81 O CYS A 569 -4.816 3.175 2.571 1.00 0.00 O ATOM 82 CB CYS A 569 -2.062 1.655 1.902 1.00 0.00 C ATOM 83 SG CYS A 569 -1.836 2.770 3.307 1.00 0.00 S ATOM 0 H CYS A 569 -2.683 3.106 0.006 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.674 0.635 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.816 0.642 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.348 1.927 1.125 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.698 3.387 3.193 1.00 0.00 H new ATOM 88 N THR A 570 -5.173 0.980 2.904 1.00 0.00 N ATOM 89 CA THR A 570 -6.239 1.194 3.881 1.00 0.00 C ATOM 90 C THR A 570 -5.718 1.285 5.316 1.00 0.00 C ATOM 91 O THR A 570 -6.508 1.388 6.255 1.00 0.00 O ATOM 92 CB THR A 570 -7.272 0.072 3.779 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.709 -1.166 4.177 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.827 -0.104 2.382 1.00 0.00 C ATOM 0 H THR A 570 -4.964 -0.000 2.715 1.00 0.00 H new ATOM 0 HA THR A 570 -6.699 2.153 3.644 1.00 0.00 H new ATOM 0 HB THR A 570 -8.086 0.367 4.442 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.386 -1.871 4.106 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.554 -0.916 2.379 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.312 0.819 2.064 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.015 -0.342 1.695 1.00 0.00 H new ATOM 102 N TRP A 571 -4.399 1.239 5.495 1.00 0.00 N ATOM 103 CA TRP A 571 -3.812 1.313 6.834 1.00 0.00 C ATOM 104 C TRP A 571 -4.440 2.434 7.662 1.00 0.00 C ATOM 105 O TRP A 571 -5.162 3.281 7.136 1.00 0.00 O ATOM 106 CB TRP A 571 -2.298 1.505 6.746 1.00 0.00 C ATOM 107 CG TRP A 571 -1.545 0.221 6.883 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.479 -0.025 7.698 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.810 -1.000 6.186 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.065 -1.327 7.551 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.866 -1.945 6.627 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.755 -1.386 5.230 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.843 -3.251 6.144 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.729 -2.678 4.754 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.781 -3.596 5.210 1.00 0.00 C ATOM 0 H TRP A 571 -3.721 1.152 4.738 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.021 0.369 7.337 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.049 1.967 5.791 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.977 2.195 7.527 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.027 0.697 8.361 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.712 -1.762 8.049 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.492 -0.683 4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.112 -3.965 6.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.454 -2.986 4.015 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.788 -4.602 4.816 1.00 0.00 H new ATOM 126 N SER A 572 -4.169 2.419 8.964 1.00 0.00 N ATOM 127 CA SER A 572 -4.716 3.418 9.878 1.00 0.00 C ATOM 128 C SER A 572 -4.347 4.838 9.456 1.00 0.00 C ATOM 129 O SER A 572 -5.202 5.723 9.425 1.00 0.00 O ATOM 130 CB SER A 572 -4.221 3.156 11.301 1.00 0.00 C ATOM 131 OG SER A 572 -5.038 2.203 11.959 1.00 0.00 O ATOM 0 H SER A 572 -3.572 1.724 9.411 1.00 0.00 H new ATOM 0 HA SER A 572 -5.802 3.332 9.845 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.192 2.798 11.271 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.218 4.088 11.866 1.00 0.00 H new ATOM 0 HG SER A 572 -4.699 2.052 12.866 1.00 0.00 H new ATOM 137 N TYR A 573 -3.075 5.056 9.139 1.00 0.00 N ATOM 138 CA TYR A 573 -2.616 6.379 8.730 1.00 0.00 C ATOM 139 C TYR A 573 -1.259 6.306 8.037 1.00 0.00 C ATOM 140 O TYR A 573 -0.216 6.451 8.675 1.00 0.00 O ATOM 141 CB TYR A 573 -2.535 7.309 9.943 1.00 0.00 C ATOM 142 CG TYR A 573 -3.552 8.428 9.918 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.339 9.569 9.155 1.00 0.00 C ATOM 144 CD2 TYR A 573 -4.725 8.343 10.658 1.00 0.00 C ATOM 145 CE1 TYR A 573 -4.266 10.594 9.130 1.00 0.00 C ATOM 146 CE2 TYR A 573 -5.657 9.363 10.638 1.00 0.00 C ATOM 147 CZ TYR A 573 -5.423 10.486 9.873 1.00 0.00 C ATOM 148 OH TYR A 573 -6.348 11.504 9.850 1.00 0.00 O ATOM 0 H TYR A 573 -2.349 4.340 9.157 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.338 6.778 8.018 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.676 6.722 10.850 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.535 7.739 9.994 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -2.434 9.657 8.572 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.911 7.465 11.259 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.085 11.475 8.532 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -6.564 9.281 11.219 1.00 0.00 H new ATOM 0 HH TYR A 573 -7.106 11.271 10.426 1.00 0.00 H new ATOM 158 N CYS A 574 -1.282 6.087 6.728 1.00 0.00 N ATOM 159 CA CYS A 574 -0.058 6.002 5.942 1.00 0.00 C ATOM 160 C CYS A 574 0.184 7.303 5.185 1.00 0.00 C ATOM 161 O CYS A 574 1.273 7.874 5.238 1.00 0.00 O ATOM 162 CB CYS A 574 -0.148 4.839 4.956 1.00 0.00 C ATOM 163 SG CYS A 574 1.297 4.653 3.886 1.00 0.00 S ATOM 0 H CYS A 574 -2.138 5.965 6.187 1.00 0.00 H new ATOM 0 HA CYS A 574 0.777 5.832 6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.292 3.915 5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.032 4.975 4.332 1.00 0.00 H new ATOM 0 HG CYS A 574 1.843 3.491 4.092 1.00 0.00 H new ATOM 168 N GLY A 575 -0.845 7.766 4.482 1.00 0.00 N ATOM 169 CA GLY A 575 -0.735 8.995 3.723 1.00 0.00 C ATOM 170 C GLY A 575 0.076 8.827 2.452 1.00 0.00 C ATOM 171 O GLY A 575 0.912 9.671 2.129 1.00 0.00 O ATOM 0 H GLY A 575 -1.755 7.309 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.733 9.350 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.273 9.762 4.345 1.00 0.00 H new ATOM 175 N LYS A 576 -0.171 7.740 1.726 1.00 0.00 N ATOM 176 CA LYS A 576 0.542 7.478 0.488 1.00 0.00 C ATOM 177 C LYS A 576 -0.367 6.803 -0.533 1.00 0.00 C ATOM 178 O LYS A 576 -0.932 5.741 -0.270 1.00 0.00 O ATOM 179 CB LYS A 576 1.772 6.608 0.750 1.00 0.00 C ATOM 180 CG LYS A 576 3.024 7.405 1.076 1.00 0.00 C ATOM 181 CD LYS A 576 4.246 6.506 1.177 1.00 0.00 C ATOM 182 CE LYS A 576 5.501 7.303 1.495 1.00 0.00 C ATOM 183 NZ LYS A 576 6.554 6.455 2.120 1.00 0.00 N ATOM 0 H LYS A 576 -0.859 7.030 1.977 1.00 0.00 H new ATOM 0 HA LYS A 576 0.868 8.435 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.558 5.930 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.963 5.990 -0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.188 8.158 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.883 7.937 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.084 5.756 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.383 5.970 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.890 7.749 0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.249 8.124 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.393 7.036 2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.192 6.050 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.813 5.687 1.469 1.00 0.00 H new ATOM 197 N ARG A 577 -0.502 7.426 -1.699 1.00 0.00 N ATOM 198 CA ARG A 577 -1.340 6.884 -2.761 1.00 0.00 C ATOM 199 C ARG A 577 -0.534 5.954 -3.659 1.00 0.00 C ATOM 200 O ARG A 577 0.696 5.963 -3.631 1.00 0.00 O ATOM 201 CB ARG A 577 -1.955 8.016 -3.585 1.00 0.00 C ATOM 202 CG ARG A 577 -3.397 8.318 -3.213 1.00 0.00 C ATOM 203 CD ARG A 577 -4.215 8.717 -4.430 1.00 0.00 C ATOM 204 NE ARG A 577 -5.625 8.917 -4.103 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.488 9.547 -4.896 1.00 0.00 C ATOM 206 NH1 ARG A 577 -6.089 10.039 -6.063 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.752 9.685 -4.523 1.00 0.00 N ATOM 0 H ARG A 577 -0.042 8.306 -1.932 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.145 6.309 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.357 8.918 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.907 7.754 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.844 7.441 -2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.423 9.121 -2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.808 9.635 -4.855 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.127 7.945 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.968 8.552 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.117 9.935 -6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.754 10.521 -6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -8.064 9.308 -3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -8.413 10.168 -5.131 1.00 0.00 H new ATOM 221 N PHE A 578 -1.233 5.142 -4.445 1.00 0.00 N ATOM 222 CA PHE A 578 -0.574 4.198 -5.337 1.00 0.00 C ATOM 223 C PHE A 578 -1.232 4.177 -6.710 1.00 0.00 C ATOM 224 O PHE A 578 -2.354 4.652 -6.885 1.00 0.00 O ATOM 225 CB PHE A 578 -0.603 2.798 -4.728 1.00 0.00 C ATOM 226 CG PHE A 578 0.012 2.733 -3.361 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.715 3.095 -2.240 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.320 2.313 -3.201 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.147 3.036 -0.982 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.895 2.251 -1.948 1.00 0.00 C ATOM 231 CZ PHE A 578 1.160 2.613 -0.836 1.00 0.00 C ATOM 0 H PHE A 578 -2.252 5.119 -4.482 1.00 0.00 H new ATOM 0 HA PHE A 578 0.459 4.521 -5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.636 2.456 -4.671 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.076 2.111 -5.389 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.737 3.427 -2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.899 2.030 -4.068 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.724 3.320 -0.114 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.917 1.920 -1.837 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.606 2.565 0.146 1.00 0.00 H new ATOM 241 N THR A 579 -0.521 3.614 -7.681 1.00 0.00 N ATOM 242 CA THR A 579 -1.025 3.515 -9.043 1.00 0.00 C ATOM 243 C THR A 579 -1.350 2.065 -9.398 1.00 0.00 C ATOM 244 O THR A 579 -2.077 1.800 -10.355 1.00 0.00 O ATOM 245 CB THR A 579 0.001 4.075 -10.030 1.00 0.00 C ATOM 246 OG1 THR A 579 0.677 5.187 -9.472 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.610 4.519 -11.341 1.00 0.00 C ATOM 0 H THR A 579 0.410 3.218 -7.548 1.00 0.00 H new ATOM 0 HA THR A 579 -1.941 4.102 -9.109 1.00 0.00 H new ATOM 0 HB THR A 579 0.689 3.253 -10.229 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.330 5.530 -10.117 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.172 4.905 -11.995 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.098 3.671 -11.821 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.345 5.301 -11.153 1.00 0.00 H new ATOM 255 N ARG A 580 -0.805 1.127 -8.623 1.00 0.00 N ATOM 256 CA ARG A 580 -1.038 -0.289 -8.863 1.00 0.00 C ATOM 257 C ARG A 580 -1.465 -1.001 -7.583 1.00 0.00 C ATOM 258 O ARG A 580 -0.902 -0.769 -6.513 1.00 0.00 O ATOM 259 CB ARG A 580 0.222 -0.945 -9.427 1.00 0.00 C ATOM 260 CG ARG A 580 0.746 -0.261 -10.676 1.00 0.00 C ATOM 261 CD ARG A 580 1.700 0.868 -10.330 1.00 0.00 C ATOM 262 NE ARG A 580 2.998 0.371 -9.880 1.00 0.00 N ATOM 263 CZ ARG A 580 3.910 -0.159 -10.692 1.00 0.00 C ATOM 264 NH1 ARG A 580 3.673 -0.258 -11.994 1.00 0.00 N ATOM 265 NH2 ARG A 580 5.064 -0.590 -10.200 1.00 0.00 N ATOM 0 H ARG A 580 -0.201 1.326 -7.826 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.845 -0.378 -9.590 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.000 -0.938 -8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.009 -1.989 -9.655 1.00 0.00 H new ATOM 0 HG2 ARG A 580 1.256 -0.990 -11.305 1.00 0.00 H new ATOM 0 HG3 ARG A 580 -0.090 0.131 -11.256 1.00 0.00 H new ATOM 0 HD2 ARG A 580 1.839 1.505 -11.203 1.00 0.00 H new ATOM 0 HD3 ARG A 580 1.259 1.488 -9.550 1.00 0.00 H new ATOM 0 HE ARG A 580 3.218 0.434 -8.886 1.00 0.00 H new ATOM 0 HH11 ARG A 580 2.788 0.073 -12.378 1.00 0.00 H new ATOM 0 HH12 ARG A 580 4.376 -0.665 -12.611 1.00 0.00 H new ATOM 0 HH21 ARG A 580 5.252 -0.515 -9.200 1.00 0.00 H new ATOM 0 HH22 ARG A 580 5.763 -0.996 -10.821 1.00 0.00 H new ATOM 279 N SER A 581 -2.461 -1.871 -7.705 1.00 0.00 N ATOM 280 CA SER A 581 -2.966 -2.626 -6.564 1.00 0.00 C ATOM 281 C SER A 581 -1.871 -3.500 -5.956 1.00 0.00 C ATOM 282 O SER A 581 -1.961 -3.905 -4.798 1.00 0.00 O ATOM 283 CB SER A 581 -4.152 -3.495 -6.986 1.00 0.00 C ATOM 284 OG SER A 581 -5.136 -3.545 -5.968 1.00 0.00 O ATOM 0 H SER A 581 -2.936 -2.071 -8.585 1.00 0.00 H new ATOM 0 HA SER A 581 -3.296 -1.913 -5.808 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.591 -3.097 -7.901 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.806 -4.504 -7.211 1.00 0.00 H new ATOM 0 HG SER A 581 -5.884 -4.105 -6.263 1.00 0.00 H new ATOM 290 N ASP A 582 -0.848 -3.801 -6.751 1.00 0.00 N ATOM 291 CA ASP A 582 0.258 -4.640 -6.301 1.00 0.00 C ATOM 292 C ASP A 582 1.171 -3.899 -5.326 1.00 0.00 C ATOM 293 O ASP A 582 1.723 -4.502 -4.406 1.00 0.00 O ATOM 294 CB ASP A 582 1.073 -5.118 -7.501 1.00 0.00 C ATOM 295 CG ASP A 582 0.335 -6.156 -8.324 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.784 -5.858 -8.791 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.877 -7.267 -8.502 1.00 0.00 O ATOM 0 H ASP A 582 -0.762 -3.475 -7.714 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.170 -5.496 -5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.319 -4.265 -8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.016 -5.538 -7.152 1.00 0.00 H new ATOM 302 N GLU A 583 1.338 -2.596 -5.534 1.00 0.00 N ATOM 303 CA GLU A 583 2.198 -1.794 -4.667 1.00 0.00 C ATOM 304 C GLU A 583 1.789 -1.924 -3.220 1.00 0.00 C ATOM 305 O GLU A 583 2.598 -2.273 -2.367 1.00 0.00 O ATOM 306 CB GLU A 583 2.150 -0.322 -5.062 1.00 0.00 C ATOM 307 CG GLU A 583 3.467 0.402 -4.839 1.00 0.00 C ATOM 308 CD GLU A 583 4.630 -0.266 -5.546 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.707 -0.164 -6.788 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.464 -0.891 -4.857 1.00 0.00 O ATOM 0 H GLU A 583 0.893 -2.075 -6.290 1.00 0.00 H new ATOM 0 HA GLU A 583 3.214 -2.170 -4.788 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.874 -0.244 -6.113 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.368 0.176 -4.489 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.376 1.430 -5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.675 0.448 -3.770 1.00 0.00 H new ATOM 317 N LEU A 584 0.534 -1.636 -2.945 1.00 0.00 N ATOM 318 CA LEU A 584 0.031 -1.714 -1.587 1.00 0.00 C ATOM 319 C LEU A 584 0.308 -3.084 -0.981 1.00 0.00 C ATOM 320 O LEU A 584 0.549 -3.195 0.217 1.00 0.00 O ATOM 321 CB LEU A 584 -1.465 -1.380 -1.521 1.00 0.00 C ATOM 322 CG LEU A 584 -2.253 -1.568 -2.824 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.634 -2.146 -2.544 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.372 -0.247 -3.572 1.00 0.00 C ATOM 0 H LEU A 584 -0.155 -1.347 -3.639 1.00 0.00 H new ATOM 0 HA LEU A 584 0.562 -0.967 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.922 -2.001 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.572 -0.344 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.708 -2.274 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -4.174 -2.270 -3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.531 -3.114 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.187 -1.468 -1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.934 -0.400 -4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.891 0.480 -2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.376 0.126 -3.812 1.00 0.00 H new ATOM 336 N GLN A 585 0.297 -4.123 -1.807 1.00 0.00 N ATOM 337 CA GLN A 585 0.572 -5.463 -1.315 1.00 0.00 C ATOM 338 C GLN A 585 1.999 -5.541 -0.790 1.00 0.00 C ATOM 339 O GLN A 585 2.234 -5.905 0.362 1.00 0.00 O ATOM 340 CB GLN A 585 0.370 -6.504 -2.421 1.00 0.00 C ATOM 341 CG GLN A 585 -0.848 -6.247 -3.293 1.00 0.00 C ATOM 342 CD GLN A 585 -2.101 -5.975 -2.484 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.426 -4.700 -2.313 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.769 -6.899 -2.020 1.00 0.00 N flip ATOM 0 H GLN A 585 0.103 -4.064 -2.807 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.125 -5.679 -0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.258 -6.526 -3.052 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.277 -7.490 -1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.650 -5.396 -3.945 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.017 -7.110 -3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.481 -7.865 -2.177 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.610 -6.699 -1.479 1.00 0.00 H new ATOM 353 N ARG A 586 2.949 -5.198 -1.651 1.00 0.00 N ATOM 354 CA ARG A 586 4.357 -5.227 -1.291 1.00 0.00 C ATOM 355 C ARG A 586 4.739 -4.094 -0.340 1.00 0.00 C ATOM 356 O ARG A 586 5.527 -4.298 0.584 1.00 0.00 O ATOM 357 CB ARG A 586 5.225 -5.178 -2.541 1.00 0.00 C ATOM 358 CG ARG A 586 5.005 -3.948 -3.409 1.00 0.00 C ATOM 359 CD ARG A 586 6.307 -3.458 -4.021 1.00 0.00 C ATOM 360 NE ARG A 586 6.946 -2.432 -3.200 1.00 0.00 N ATOM 361 CZ ARG A 586 7.959 -1.675 -3.613 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.453 -1.825 -4.836 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.481 -0.765 -2.802 1.00 0.00 N ATOM 0 H ARG A 586 2.766 -4.895 -2.608 1.00 0.00 H new ATOM 0 HA ARG A 586 4.532 -6.165 -0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.273 -5.215 -2.243 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.032 -6.069 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.295 -4.183 -4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.562 -3.153 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.989 -4.300 -4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.112 -3.057 -5.016 1.00 0.00 H new ATOM 0 HE ARG A 586 6.594 -2.288 -2.254 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.056 -2.523 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.230 -1.242 -5.147 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.106 -0.645 -1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 586 9.258 -0.185 -3.119 1.00 0.00 H new ATOM 377 N HIS A 587 4.188 -2.901 -0.561 1.00 0.00 N ATOM 378 CA HIS A 587 4.501 -1.766 0.297 1.00 0.00 C ATOM 379 C HIS A 587 3.980 -2.033 1.699 1.00 0.00 C ATOM 380 O HIS A 587 4.726 -1.954 2.675 1.00 0.00 O ATOM 381 CB HIS A 587 3.919 -0.464 -0.277 1.00 0.00 C ATOM 382 CG HIS A 587 3.142 0.350 0.712 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.670 1.392 1.442 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.848 0.245 1.088 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.697 1.877 2.226 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.568 1.217 2.049 1.00 0.00 N ATOM 0 H HIS A 587 3.532 -2.700 -1.316 1.00 0.00 H new ATOM 0 HA HIS A 587 5.583 -1.641 0.343 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.735 0.143 -0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.271 -0.709 -1.118 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.630 1.734 1.394 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.142 -0.477 0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.821 2.701 2.913 1.00 0.00 H new ATOM 394 N LYS A 588 2.700 -2.383 1.793 1.00 0.00 N ATOM 395 CA LYS A 588 2.107 -2.695 3.082 1.00 0.00 C ATOM 396 C LYS A 588 2.856 -3.869 3.704 1.00 0.00 C ATOM 397 O LYS A 588 2.978 -3.979 4.924 1.00 0.00 O ATOM 398 CB LYS A 588 0.618 -3.025 2.935 1.00 0.00 C ATOM 399 CG LYS A 588 0.330 -4.475 2.572 1.00 0.00 C ATOM 400 CD LYS A 588 -1.105 -4.659 2.105 1.00 0.00 C ATOM 401 CE LYS A 588 -1.497 -6.128 2.076 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.467 -6.423 0.985 1.00 0.00 N ATOM 0 H LYS A 588 2.063 -2.456 1.000 1.00 0.00 H new ATOM 0 HA LYS A 588 2.189 -1.824 3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.112 -2.790 3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.189 -2.379 2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.013 -4.797 1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.516 -5.111 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.777 -4.115 2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.223 -4.230 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.604 -6.739 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.934 -6.406 3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.169 -7.281 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -3.412 -6.572 1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.498 -5.622 0.322 1.00 0.00 H new ATOM 416 N ARG A 589 3.366 -4.738 2.831 1.00 0.00 N ATOM 417 CA ARG A 589 4.124 -5.913 3.246 1.00 0.00 C ATOM 418 C ARG A 589 5.169 -5.541 4.292 1.00 0.00 C ATOM 419 O ARG A 589 5.485 -6.330 5.182 1.00 0.00 O ATOM 420 CB ARG A 589 4.805 -6.555 2.035 1.00 0.00 C ATOM 421 CG ARG A 589 4.645 -8.065 1.978 1.00 0.00 C ATOM 422 CD ARG A 589 3.247 -8.460 1.531 1.00 0.00 C ATOM 423 NE ARG A 589 3.167 -8.646 0.083 1.00 0.00 N ATOM 424 CZ ARG A 589 3.599 -9.734 -0.550 1.00 0.00 C ATOM 425 NH1 ARG A 589 4.143 -10.735 0.132 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.488 -9.822 -1.868 1.00 0.00 N ATOM 0 H ARG A 589 3.265 -4.646 1.820 1.00 0.00 H new ATOM 0 HA ARG A 589 3.431 -6.628 3.688 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.394 -6.120 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.867 -6.311 2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.380 -8.484 1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.848 -8.491 2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 589 2.953 -9.383 2.032 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.538 -7.691 1.838 1.00 0.00 H new ATOM 0 HE ARG A 589 2.756 -7.898 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 589 4.231 -10.672 1.146 1.00 0.00 H new ATOM 0 HH12 ARG A 589 4.472 -11.567 -0.358 1.00 0.00 H new ATOM 0 HH21 ARG A 589 3.071 -9.056 -2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.819 -10.656 -2.353 1.00 0.00 H new ATOM 440 N THR A 590 5.698 -4.327 4.176 1.00 0.00 N ATOM 441 CA THR A 590 6.705 -3.835 5.109 1.00 0.00 C ATOM 442 C THR A 590 6.253 -2.526 5.747 1.00 0.00 C ATOM 443 O THR A 590 7.074 -1.694 6.134 1.00 0.00 O ATOM 444 CB THR A 590 8.041 -3.633 4.392 1.00 0.00 C ATOM 445 OG1 THR A 590 8.988 -3.030 5.256 1.00 0.00 O ATOM 446 CG2 THR A 590 7.931 -2.768 3.155 1.00 0.00 C ATOM 0 H THR A 590 5.445 -3.664 3.443 1.00 0.00 H new ATOM 0 HA THR A 590 6.834 -4.579 5.895 1.00 0.00 H new ATOM 0 HB THR A 590 8.361 -4.630 4.091 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.556 -2.312 5.764 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.914 -2.665 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.245 -3.232 2.446 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.555 -1.783 3.432 1.00 0.00 H new ATOM 454 N HIS A 591 4.940 -2.351 5.851 1.00 0.00 N ATOM 455 CA HIS A 591 4.369 -1.147 6.440 1.00 0.00 C ATOM 456 C HIS A 591 4.754 -1.025 7.910 1.00 0.00 C ATOM 457 O HIS A 591 5.257 0.010 8.348 1.00 0.00 O ATOM 458 CB HIS A 591 2.846 -1.166 6.297 1.00 0.00 C ATOM 459 CG HIS A 591 2.257 0.159 5.931 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.397 1.300 6.689 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.507 0.512 4.857 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.741 2.289 6.067 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.184 1.862 4.950 1.00 0.00 N ATOM 0 H HIS A 591 4.249 -3.031 5.533 1.00 0.00 H new ATOM 0 HA HIS A 591 4.769 -0.283 5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.571 -1.898 5.537 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.406 -1.501 7.236 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.208 -0.150 4.057 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.677 3.303 6.432 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.631 2.409 4.290 1.00 0.00 H new