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 569 CYS SG : rot -156:sc= -2.29 USER MOD Set 1.2: A 574 CYS SG : rot 131:sc= -0.319 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -6.05 X(o=-17,f=-17!) USER MOD Set 1.4: A 591 HIS : no HE2:sc= -8.21! C(o=-17!,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= 0.0492 USER MOD Single : A 585 GLN :FLIP amide:sc= -1 F(o=-2,f=-1) USER MOD Single : A 588 LYS NZ :NH3+ 172:sc= -1.3 (180deg=-1.39) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.300 5.854 -8.760 1.00 0.00 N ATOM 28 CA PRO A 566 -7.071 5.855 -7.513 1.00 0.00 C ATOM 29 C PRO A 566 -6.836 4.596 -6.682 1.00 0.00 C ATOM 30 O PRO A 566 -7.764 3.832 -6.417 1.00 0.00 O ATOM 31 CB PRO A 566 -8.521 5.917 -7.995 1.00 0.00 C ATOM 32 CG PRO A 566 -8.497 5.283 -9.342 1.00 0.00 C ATOM 33 CD PRO A 566 -7.157 5.618 -9.939 1.00 0.00 C ATOM 0 HA PRO A 566 -6.789 6.680 -6.859 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.187 5.383 -7.317 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -8.878 6.946 -8.047 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.631 4.204 -9.267 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.307 5.662 -9.965 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.777 4.802 -10.554 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.212 6.500 -10.578 1.00 0.00 H new ATOM 41 N PHE A 567 -5.589 4.390 -6.271 1.00 0.00 N ATOM 42 CA PHE A 567 -5.230 3.227 -5.466 1.00 0.00 C ATOM 43 C PHE A 567 -4.591 3.659 -4.151 1.00 0.00 C ATOM 44 O PHE A 567 -3.411 3.998 -4.109 1.00 0.00 O ATOM 45 CB PHE A 567 -4.267 2.322 -6.237 1.00 0.00 C ATOM 46 CG PHE A 567 -4.859 1.742 -7.488 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.850 0.776 -7.418 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.423 2.161 -8.734 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.395 0.238 -8.569 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.965 1.628 -9.888 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.952 0.665 -9.805 1.00 0.00 C ATOM 0 H PHE A 567 -4.810 5.013 -6.482 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.142 2.672 -5.247 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.376 2.893 -6.498 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.946 1.509 -5.586 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -6.201 0.440 -6.453 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.651 2.913 -8.805 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -7.166 -0.515 -8.501 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.617 1.964 -10.854 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.377 0.247 -10.706 1.00 0.00 H new ATOM 61 N MET A 568 -5.377 3.646 -3.081 1.00 0.00 N ATOM 62 CA MET A 568 -4.882 4.041 -1.767 1.00 0.00 C ATOM 63 C MET A 568 -4.884 2.861 -0.803 1.00 0.00 C ATOM 64 O MET A 568 -5.854 2.106 -0.733 1.00 0.00 O ATOM 65 CB MET A 568 -5.735 5.176 -1.198 1.00 0.00 C ATOM 66 CG MET A 568 -5.022 6.003 -0.141 1.00 0.00 C ATOM 67 SD MET A 568 -5.802 7.606 0.129 1.00 0.00 S ATOM 68 CE MET A 568 -5.774 7.699 1.917 1.00 0.00 C ATOM 0 H MET A 568 -6.358 3.367 -3.097 1.00 0.00 H new ATOM 0 HA MET A 568 -3.855 4.387 -1.886 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.043 5.831 -2.013 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.643 4.755 -0.766 1.00 0.00 H new ATOM 0 HG2 MET A 568 -5.005 5.449 0.798 1.00 0.00 H new ATOM 0 HG3 MET A 568 -3.985 6.154 -0.441 1.00 0.00 H new ATOM 0 HE1 MET A 568 -6.224 8.638 2.240 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.338 6.864 2.334 1.00 0.00 H new ATOM 0 HE3 MET A 568 -4.743 7.651 2.268 1.00 0.00 H new ATOM 78 N CYS A 569 -3.796 2.712 -0.054 1.00 0.00 N ATOM 79 CA CYS A 569 -3.679 1.627 0.913 1.00 0.00 C ATOM 80 C CYS A 569 -4.805 1.717 1.945 1.00 0.00 C ATOM 81 O CYS A 569 -5.194 2.810 2.357 1.00 0.00 O ATOM 82 CB CYS A 569 -2.300 1.664 1.583 1.00 0.00 C ATOM 83 SG CYS A 569 -2.130 2.909 2.880 1.00 0.00 S ATOM 0 H CYS A 569 -2.984 3.328 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.775 0.672 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.091 0.683 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.544 1.848 0.820 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.875 3.213 3.028 1.00 0.00 H new ATOM 88 N THR A 570 -5.345 0.566 2.332 1.00 0.00 N ATOM 89 CA THR A 570 -6.452 0.516 3.285 1.00 0.00 C ATOM 90 C THR A 570 -6.019 0.825 4.719 1.00 0.00 C ATOM 91 O THR A 570 -6.861 0.912 5.613 1.00 0.00 O ATOM 92 CB THR A 570 -7.124 -0.856 3.232 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.167 -1.890 3.387 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.867 -1.107 1.938 1.00 0.00 C ATOM 0 H THR A 570 -5.034 -0.347 2.001 1.00 0.00 H new ATOM 0 HA THR A 570 -7.158 1.293 2.990 1.00 0.00 H new ATOM 0 HB THR A 570 -7.843 -0.858 4.051 1.00 0.00 H new ATOM 0 HG1 THR A 570 -6.617 -2.760 3.352 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.321 -2.098 1.965 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.646 -0.355 1.814 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.170 -1.050 1.102 1.00 0.00 H new ATOM 102 N TRP A 571 -4.717 0.985 4.949 1.00 0.00 N ATOM 103 CA TRP A 571 -4.218 1.276 6.293 1.00 0.00 C ATOM 104 C TRP A 571 -4.996 2.425 6.935 1.00 0.00 C ATOM 105 O TRP A 571 -5.833 3.057 6.290 1.00 0.00 O ATOM 106 CB TRP A 571 -2.725 1.603 6.254 1.00 0.00 C ATOM 107 CG TRP A 571 -1.857 0.410 6.509 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.746 0.357 7.301 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.028 -0.907 5.970 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.217 -0.910 7.288 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.985 -1.704 6.477 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.962 -1.491 5.107 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.853 -3.051 6.151 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.828 -2.825 4.785 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.783 -3.591 5.305 1.00 0.00 C ATOM 0 H TRP A 571 -3.995 0.919 4.232 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.365 0.385 6.903 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.477 2.024 5.280 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.507 2.369 6.998 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.342 1.190 7.857 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.613 -1.211 7.799 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.774 -0.907 4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.046 -3.648 6.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.543 -3.285 4.119 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.707 -4.633 5.033 1.00 0.00 H new ATOM 126 N SER A 572 -4.730 2.678 8.214 1.00 0.00 N ATOM 127 CA SER A 572 -5.424 3.735 8.943 1.00 0.00 C ATOM 128 C SER A 572 -4.678 5.067 8.871 1.00 0.00 C ATOM 129 O SER A 572 -5.283 6.107 8.613 1.00 0.00 O ATOM 130 CB SER A 572 -5.614 3.327 10.405 1.00 0.00 C ATOM 131 OG SER A 572 -6.897 2.761 10.614 1.00 0.00 O ATOM 0 H SER A 572 -4.041 2.167 8.765 1.00 0.00 H new ATOM 0 HA SER A 572 -6.396 3.873 8.469 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.845 2.608 10.688 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.488 4.198 11.048 1.00 0.00 H new ATOM 0 HG SER A 572 -6.993 2.507 11.556 1.00 0.00 H new ATOM 137 N TYR A 573 -3.371 5.038 9.111 1.00 0.00 N ATOM 138 CA TYR A 573 -2.571 6.260 9.080 1.00 0.00 C ATOM 139 C TYR A 573 -1.292 6.074 8.267 1.00 0.00 C ATOM 140 O TYR A 573 -0.187 6.124 8.809 1.00 0.00 O ATOM 141 CB TYR A 573 -2.225 6.702 10.503 1.00 0.00 C ATOM 142 CG TYR A 573 -1.989 8.190 10.634 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.983 9.102 10.302 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.772 8.682 11.087 1.00 0.00 C ATOM 145 CE1 TYR A 573 -2.771 10.463 10.419 1.00 0.00 C ATOM 146 CE2 TYR A 573 -0.552 10.041 11.207 1.00 0.00 C ATOM 147 CZ TYR A 573 -1.554 10.927 10.872 1.00 0.00 C ATOM 148 OH TYR A 573 -1.339 12.281 10.989 1.00 0.00 O ATOM 0 H TYR A 573 -2.846 4.191 9.327 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.167 7.033 8.596 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.035 6.411 11.172 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.332 6.171 10.833 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.937 8.742 9.947 1.00 0.00 H new ATOM 0 HD2 TYR A 573 0.015 7.991 11.350 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -3.554 11.159 10.157 1.00 0.00 H new ATOM 0 HE2 TYR A 573 0.400 10.407 11.561 1.00 0.00 H new ATOM 0 HH TYR A 573 -0.431 12.440 11.323 1.00 0.00 H new ATOM 158 N CYS A 574 -1.449 5.872 6.964 1.00 0.00 N ATOM 159 CA CYS A 574 -0.306 5.692 6.077 1.00 0.00 C ATOM 160 C CYS A 574 -0.019 6.974 5.302 1.00 0.00 C ATOM 161 O CYS A 574 1.115 7.450 5.263 1.00 0.00 O ATOM 162 CB CYS A 574 -0.569 4.545 5.103 1.00 0.00 C ATOM 163 SG CYS A 574 0.738 4.295 3.876 1.00 0.00 S ATOM 0 H CYS A 574 -2.356 5.829 6.499 1.00 0.00 H new ATOM 0 HA CYS A 574 0.565 5.450 6.686 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.699 3.624 5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.508 4.734 4.583 1.00 0.00 H new ATOM 0 HG CYS A 574 1.058 3.036 3.833 1.00 0.00 H new ATOM 168 N GLY A 575 -1.059 7.526 4.685 1.00 0.00 N ATOM 169 CA GLY A 575 -0.907 8.746 3.916 1.00 0.00 C ATOM 170 C GLY A 575 -0.036 8.559 2.688 1.00 0.00 C ATOM 171 O GLY A 575 0.909 9.318 2.471 1.00 0.00 O ATOM 0 H GLY A 575 -2.006 7.148 4.705 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.890 9.102 3.608 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.473 9.519 4.550 1.00 0.00 H new ATOM 175 N LYS A 576 -0.354 7.551 1.880 1.00 0.00 N ATOM 176 CA LYS A 576 0.407 7.278 0.673 1.00 0.00 C ATOM 177 C LYS A 576 -0.492 6.720 -0.427 1.00 0.00 C ATOM 178 O LYS A 576 -1.143 5.691 -0.248 1.00 0.00 O ATOM 179 CB LYS A 576 1.544 6.298 0.967 1.00 0.00 C ATOM 180 CG LYS A 576 2.663 6.897 1.804 1.00 0.00 C ATOM 181 CD LYS A 576 3.970 6.147 1.606 1.00 0.00 C ATOM 182 CE LYS A 576 4.523 6.350 0.204 1.00 0.00 C ATOM 183 NZ LYS A 576 5.676 7.292 0.192 1.00 0.00 N ATOM 0 H LYS A 576 -1.133 6.913 2.042 1.00 0.00 H new ATOM 0 HA LYS A 576 0.832 8.219 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.139 5.429 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.958 5.941 0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.799 7.944 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.384 6.872 2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.701 6.488 2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.811 5.084 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.835 5.389 -0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 576 3.735 6.732 -0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.023 7.403 -0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.373 8.217 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.438 6.915 0.791 1.00 0.00 H new ATOM 197 N ARG A 577 -0.520 7.406 -1.565 1.00 0.00 N ATOM 198 CA ARG A 577 -1.335 6.978 -2.696 1.00 0.00 C ATOM 199 C ARG A 577 -0.550 6.036 -3.601 1.00 0.00 C ATOM 200 O ARG A 577 0.675 5.954 -3.513 1.00 0.00 O ATOM 201 CB ARG A 577 -1.824 8.191 -3.490 1.00 0.00 C ATOM 202 CG ARG A 577 -3.234 8.623 -3.123 1.00 0.00 C ATOM 203 CD ARG A 577 -3.379 10.136 -3.152 1.00 0.00 C ATOM 204 NE ARG A 577 -4.693 10.570 -2.685 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.067 11.845 -2.602 1.00 0.00 C ATOM 206 NH1 ARG A 577 -4.230 12.813 -2.955 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.281 12.153 -2.167 1.00 0.00 N ATOM 0 H ARG A 577 0.012 8.261 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.201 6.441 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.141 9.024 -3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.789 7.958 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.945 8.175 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.482 8.252 -2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.606 10.586 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.219 10.496 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.364 9.854 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -3.295 12.581 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -4.521 13.788 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.929 11.413 -1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.567 13.130 -2.103 1.00 0.00 H new ATOM 221 N PHE A 578 -1.261 5.316 -4.463 1.00 0.00 N ATOM 222 CA PHE A 578 -0.625 4.371 -5.371 1.00 0.00 C ATOM 223 C PHE A 578 -1.260 4.417 -6.756 1.00 0.00 C ATOM 224 O PHE A 578 -2.358 4.944 -6.932 1.00 0.00 O ATOM 225 CB PHE A 578 -0.721 2.957 -4.802 1.00 0.00 C ATOM 226 CG PHE A 578 -0.189 2.843 -3.404 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.953 3.244 -2.321 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.077 2.337 -3.175 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.462 3.139 -1.034 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.575 2.229 -1.893 1.00 0.00 C ATOM 231 CZ PHE A 578 0.804 2.631 -0.820 1.00 0.00 C ATOM 0 H PHE A 578 -2.276 5.369 -4.551 1.00 0.00 H new ATOM 0 HA PHE A 578 0.423 4.654 -5.471 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.763 2.638 -4.814 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.171 2.274 -5.450 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.943 3.643 -2.484 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.684 2.022 -4.011 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -1.067 3.454 -0.197 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.565 1.831 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.191 2.548 0.185 1.00 0.00 H new ATOM 241 N THR A 579 -0.558 3.857 -7.735 1.00 0.00 N ATOM 242 CA THR A 579 -1.045 3.826 -9.108 1.00 0.00 C ATOM 243 C THR A 579 -1.342 2.397 -9.560 1.00 0.00 C ATOM 244 O THR A 579 -1.915 2.186 -10.630 1.00 0.00 O ATOM 245 CB THR A 579 -0.021 4.464 -10.047 1.00 0.00 C ATOM 246 OG1 THR A 579 0.348 5.752 -9.587 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.520 4.609 -11.468 1.00 0.00 C ATOM 0 H THR A 579 0.353 3.417 -7.602 1.00 0.00 H new ATOM 0 HA THR A 579 -1.974 4.396 -9.145 1.00 0.00 H new ATOM 0 HB THR A 579 0.832 3.786 -10.047 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.005 6.143 -10.200 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.256 5.068 -12.081 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.765 3.626 -11.870 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.411 5.237 -11.479 1.00 0.00 H new ATOM 255 N ARG A 580 -0.954 1.416 -8.746 1.00 0.00 N ATOM 256 CA ARG A 580 -1.187 0.016 -9.080 1.00 0.00 C ATOM 257 C ARG A 580 -1.596 -0.777 -7.844 1.00 0.00 C ATOM 258 O ARG A 580 -1.232 -0.428 -6.721 1.00 0.00 O ATOM 259 CB ARG A 580 0.066 -0.598 -9.706 1.00 0.00 C ATOM 260 CG ARG A 580 0.442 0.016 -11.045 1.00 0.00 C ATOM 261 CD ARG A 580 -0.651 -0.192 -12.081 1.00 0.00 C ATOM 262 NE ARG A 580 -0.896 -1.609 -12.344 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.162 -2.348 -13.173 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.867 -1.813 -13.818 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.458 -3.628 -13.356 1.00 0.00 N ATOM 0 H ARG A 580 -0.480 1.566 -7.856 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.002 -0.028 -9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.901 -0.482 -9.015 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.092 -1.668 -9.838 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.626 1.083 -10.918 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.372 -0.428 -11.401 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.572 0.277 -11.735 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.370 0.305 -13.009 1.00 0.00 H new ATOM 0 HE ARG A 580 -1.676 -2.058 -11.864 1.00 0.00 H new ATOM 0 HH11 ARG A 580 1.100 -0.830 -13.680 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.425 -2.385 -14.452 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -1.247 -4.045 -12.862 1.00 0.00 H new ATOM 0 HH22 ARG A 580 0.103 -4.196 -13.991 1.00 0.00 H new ATOM 279 N SER A 581 -2.356 -1.844 -8.061 1.00 0.00 N ATOM 280 CA SER A 581 -2.820 -2.688 -6.967 1.00 0.00 C ATOM 281 C SER A 581 -1.681 -3.528 -6.392 1.00 0.00 C ATOM 282 O SER A 581 -1.751 -3.980 -5.251 1.00 0.00 O ATOM 283 CB SER A 581 -3.947 -3.604 -7.448 1.00 0.00 C ATOM 284 OG SER A 581 -3.700 -4.069 -8.764 1.00 0.00 O ATOM 0 H SER A 581 -2.664 -2.145 -8.986 1.00 0.00 H new ATOM 0 HA SER A 581 -3.195 -2.036 -6.178 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.044 -4.453 -6.771 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.894 -3.065 -7.421 1.00 0.00 H new ATOM 0 HG SER A 581 -4.434 -4.654 -9.047 1.00 0.00 H new ATOM 290 N ASP A 582 -0.640 -3.740 -7.191 1.00 0.00 N ATOM 291 CA ASP A 582 0.508 -4.536 -6.766 1.00 0.00 C ATOM 292 C ASP A 582 1.328 -3.814 -5.700 1.00 0.00 C ATOM 293 O ASP A 582 1.868 -4.444 -4.791 1.00 0.00 O ATOM 294 CB ASP A 582 1.394 -4.866 -7.968 1.00 0.00 C ATOM 295 CG ASP A 582 1.273 -6.316 -8.395 1.00 0.00 C ATOM 296 OD1 ASP A 582 1.318 -7.200 -7.514 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.132 -6.567 -9.611 1.00 0.00 O ATOM 0 H ASP A 582 -0.567 -3.371 -8.139 1.00 0.00 H new ATOM 0 HA ASP A 582 0.128 -5.460 -6.330 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.123 -4.220 -8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.433 -4.648 -7.721 1.00 0.00 H new ATOM 302 N GLU A 583 1.426 -2.493 -5.817 1.00 0.00 N ATOM 303 CA GLU A 583 2.189 -1.701 -4.858 1.00 0.00 C ATOM 304 C GLU A 583 1.713 -1.949 -3.446 1.00 0.00 C ATOM 305 O GLU A 583 2.496 -2.299 -2.573 1.00 0.00 O ATOM 306 CB GLU A 583 2.078 -0.212 -5.171 1.00 0.00 C ATOM 307 CG GLU A 583 3.347 0.562 -4.856 1.00 0.00 C ATOM 308 CD GLU A 583 3.496 1.808 -5.707 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.353 1.703 -6.943 1.00 0.00 O ATOM 310 OE2 GLU A 583 3.756 2.889 -5.138 1.00 0.00 O ATOM 0 H GLU A 583 0.989 -1.951 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 583 3.231 -2.009 -4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.836 -0.086 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.251 0.212 -4.601 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.344 0.844 -3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.211 -0.085 -5.011 1.00 0.00 H new ATOM 317 N LEU A 584 0.430 -1.761 -3.223 1.00 0.00 N ATOM 318 CA LEU A 584 -0.131 -1.959 -1.898 1.00 0.00 C ATOM 319 C LEU A 584 0.201 -3.343 -1.359 1.00 0.00 C ATOM 320 O LEU A 584 0.390 -3.512 -0.157 1.00 0.00 O ATOM 321 CB LEU A 584 -1.643 -1.731 -1.910 1.00 0.00 C ATOM 322 CG LEU A 584 -2.108 -0.528 -2.737 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.744 -0.987 -4.039 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.083 0.326 -1.941 1.00 0.00 C ATOM 0 H LEU A 584 -0.242 -1.473 -3.934 1.00 0.00 H new ATOM 0 HA LEU A 584 0.321 -1.224 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.128 -2.628 -2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.984 -1.601 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.235 0.079 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.068 -0.118 -4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.016 -1.554 -4.619 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.605 -1.619 -3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.401 1.175 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.953 -0.272 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.595 0.688 -1.036 1.00 0.00 H new ATOM 336 N GLN A 585 0.290 -4.332 -2.241 1.00 0.00 N ATOM 337 CA GLN A 585 0.621 -5.679 -1.807 1.00 0.00 C ATOM 338 C GLN A 585 2.026 -5.704 -1.219 1.00 0.00 C ATOM 339 O GLN A 585 2.227 -6.106 -0.074 1.00 0.00 O ATOM 340 CB GLN A 585 0.522 -6.666 -2.973 1.00 0.00 C ATOM 341 CG GLN A 585 -0.681 -6.434 -3.874 1.00 0.00 C ATOM 342 CD GLN A 585 -1.965 -6.220 -3.096 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.371 -4.963 -2.959 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.585 -7.173 -2.625 1.00 0.00 N flip ATOM 0 H GLN A 585 0.140 -4.228 -3.244 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.094 -5.981 -1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.431 -6.599 -3.571 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.476 -7.680 -2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.495 -5.565 -4.505 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.802 -7.290 -4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.236 -8.123 -2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.448 -7.013 -2.105 1.00 0.00 H new ATOM 353 N ARG A 586 2.995 -5.269 -2.015 1.00 0.00 N ATOM 354 CA ARG A 586 4.382 -5.233 -1.582 1.00 0.00 C ATOM 355 C ARG A 586 4.648 -4.117 -0.574 1.00 0.00 C ATOM 356 O ARG A 586 5.389 -4.312 0.389 1.00 0.00 O ATOM 357 CB ARG A 586 5.311 -5.085 -2.778 1.00 0.00 C ATOM 358 CG ARG A 586 5.118 -3.792 -3.553 1.00 0.00 C ATOM 359 CD ARG A 586 5.307 -4.004 -5.047 1.00 0.00 C ATOM 360 NE ARG A 586 6.585 -3.475 -5.518 1.00 0.00 N ATOM 361 CZ ARG A 586 6.853 -3.213 -6.796 1.00 0.00 C ATOM 362 NH1 ARG A 586 5.935 -3.429 -7.730 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.040 -2.734 -7.139 1.00 0.00 N ATOM 0 H ARG A 586 2.843 -4.936 -2.967 1.00 0.00 H new ATOM 0 HA ARG A 586 4.582 -6.181 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.343 -5.139 -2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.156 -5.927 -3.452 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.119 -3.399 -3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.827 -3.044 -3.198 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.251 -5.069 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 586 4.493 -3.521 -5.588 1.00 0.00 H new ATOM 0 HE ARG A 586 7.314 -3.296 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 586 5.020 -3.797 -7.470 1.00 0.00 H new ATOM 0 HH12 ARG A 586 6.145 -3.227 -8.708 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.748 -2.566 -6.424 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.246 -2.533 -8.118 1.00 0.00 H new ATOM 377 N HIS A 587 4.056 -2.941 -0.794 1.00 0.00 N ATOM 378 CA HIS A 587 4.264 -1.823 0.117 1.00 0.00 C ATOM 379 C HIS A 587 3.728 -2.183 1.493 1.00 0.00 C ATOM 380 O HIS A 587 4.425 -2.042 2.497 1.00 0.00 O ATOM 381 CB HIS A 587 3.609 -0.541 -0.422 1.00 0.00 C ATOM 382 CG HIS A 587 2.798 0.207 0.591 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.288 1.230 1.371 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.502 0.051 0.944 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.293 1.655 2.161 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.184 0.972 1.940 1.00 0.00 N ATOM 0 H HIS A 587 3.440 -2.744 -1.582 1.00 0.00 H new ATOM 0 HA HIS A 587 5.333 -1.626 0.199 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.388 0.118 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.968 -0.801 -1.264 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.821 -0.673 0.521 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.385 2.452 2.884 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.283 1.094 2.402 1.00 0.00 H new ATOM 394 N LYS A 588 2.496 -2.685 1.532 1.00 0.00 N ATOM 395 CA LYS A 588 1.904 -3.098 2.792 1.00 0.00 C ATOM 396 C LYS A 588 2.787 -4.170 3.425 1.00 0.00 C ATOM 397 O LYS A 588 2.876 -4.294 4.646 1.00 0.00 O ATOM 398 CB LYS A 588 0.478 -3.624 2.583 1.00 0.00 C ATOM 399 CG LYS A 588 0.399 -5.064 2.089 1.00 0.00 C ATOM 400 CD LYS A 588 -0.108 -6.002 3.175 1.00 0.00 C ATOM 401 CE LYS A 588 0.843 -7.167 3.399 1.00 0.00 C ATOM 402 NZ LYS A 588 0.805 -8.141 2.274 1.00 0.00 N ATOM 0 H LYS A 588 1.899 -2.813 0.715 1.00 0.00 H new ATOM 0 HA LYS A 588 1.840 -2.238 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.065 -3.546 3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.032 -2.979 1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.262 -5.117 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.385 -5.390 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.231 -5.448 4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.091 -6.383 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 588 1.858 -6.789 3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.582 -7.675 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 1.560 -8.845 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.117 -8.621 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 0.946 -7.638 1.375 1.00 0.00 H new ATOM 416 N ARG A 589 3.449 -4.933 2.556 1.00 0.00 N ATOM 417 CA ARG A 589 4.352 -5.997 2.975 1.00 0.00 C ATOM 418 C ARG A 589 5.422 -5.453 3.916 1.00 0.00 C ATOM 419 O ARG A 589 5.872 -6.144 4.831 1.00 0.00 O ATOM 420 CB ARG A 589 5.010 -6.642 1.753 1.00 0.00 C ATOM 421 CG ARG A 589 4.953 -8.161 1.762 1.00 0.00 C ATOM 422 CD ARG A 589 3.728 -8.675 1.025 1.00 0.00 C ATOM 423 NE ARG A 589 3.973 -8.826 -0.408 1.00 0.00 N ATOM 424 CZ ARG A 589 4.627 -9.855 -0.943 1.00 0.00 C ATOM 425 NH1 ARG A 589 5.108 -10.820 -0.170 1.00 0.00 N ATOM 426 NH2 ARG A 589 4.802 -9.917 -2.256 1.00 0.00 N ATOM 0 H ARG A 589 3.373 -4.829 1.544 1.00 0.00 H new ATOM 0 HA ARG A 589 3.772 -6.751 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.521 -6.274 0.851 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.052 -6.326 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.854 -8.563 1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.937 -8.520 2.791 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.429 -9.636 1.445 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.897 -7.987 1.180 1.00 0.00 H new ATOM 0 HE ARG A 589 3.623 -8.101 -1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 589 4.978 -10.776 0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 589 5.608 -11.605 -0.586 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.436 -9.177 -2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 589 5.303 -10.705 -2.667 1.00 0.00 H new ATOM 440 N THR A 590 5.823 -4.207 3.682 1.00 0.00 N ATOM 441 CA THR A 590 6.838 -3.559 4.503 1.00 0.00 C ATOM 442 C THR A 590 6.241 -2.391 5.284 1.00 0.00 C ATOM 443 O THR A 590 6.951 -1.462 5.669 1.00 0.00 O ATOM 444 CB THR A 590 7.991 -3.066 3.626 1.00 0.00 C ATOM 445 OG1 THR A 590 7.611 -3.044 2.262 1.00 0.00 O ATOM 446 CG2 THR A 590 9.236 -3.917 3.741 1.00 0.00 C ATOM 0 H THR A 590 5.459 -3.625 2.928 1.00 0.00 H new ATOM 0 HA THR A 590 7.219 -4.291 5.215 1.00 0.00 H new ATOM 0 HB THR A 590 8.220 -2.064 3.988 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.361 -2.725 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 590 10.014 -3.512 3.094 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.585 -3.914 4.774 1.00 0.00 H new ATOM 0 HG23 THR A 590 9.007 -4.939 3.438 1.00 0.00 H new ATOM 454 N HIS A 591 4.932 -2.444 5.512 1.00 0.00 N ATOM 455 CA HIS A 591 4.241 -1.390 6.244 1.00 0.00 C ATOM 456 C HIS A 591 4.577 -1.449 7.731 1.00 0.00 C ATOM 457 O HIS A 591 4.567 -0.429 8.420 1.00 0.00 O ATOM 458 CB HIS A 591 2.729 -1.511 6.040 1.00 0.00 C ATOM 459 CG HIS A 591 2.059 -0.206 5.746 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.181 0.916 6.534 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.244 0.143 4.720 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.452 1.891 5.975 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.864 1.473 4.871 1.00 0.00 N ATOM 0 H HIS A 591 4.330 -3.206 5.200 1.00 0.00 H new ATOM 0 HA HIS A 591 4.577 -0.428 5.856 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.535 -2.202 5.220 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.283 -1.945 6.935 1.00 0.00 H new ATOM 0 HD1 HIS A 591 2.729 0.992 7.391 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.938 -0.508 3.914 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.358 2.889 6.376 1.00 0.00 H new