USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 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 581 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 585 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.74) USER MOD Set 2.1: A 569 CYS SG : rot -157:sc= -3.75 USER MOD Set 2.2: A 574 CYS SG : rot 156:sc= -1.18 USER MOD Set 2.3: A 587 HIS : no HE2:sc= -2.26 K(o=-12,f=-14) USER MOD Set 2.4: A 591 HIS : no HE2:sc= -4.66 K(o=-12,f=-19!) USER MOD Single : A 568 MET CE :methyl 172:sc= -0.193 (180deg=-0.315) 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+ -171:sc= 0 (180deg=-0.0859) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -29:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.218 4.578 -8.127 1.00 0.00 N ATOM 28 CA PRO A 566 -7.898 4.133 -6.910 1.00 0.00 C ATOM 29 C PRO A 566 -7.123 3.052 -6.161 1.00 0.00 C ATOM 30 O PRO A 566 -7.683 2.020 -5.789 1.00 0.00 O ATOM 31 CB PRO A 566 -9.212 3.573 -7.447 1.00 0.00 C ATOM 32 CG PRO A 566 -8.864 3.039 -8.794 1.00 0.00 C ATOM 33 CD PRO A 566 -7.763 3.921 -9.331 1.00 0.00 C ATOM 0 HA PRO A 566 -8.014 4.939 -6.186 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.605 2.790 -6.798 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.977 4.347 -7.512 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.533 2.002 -8.727 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.731 3.055 -9.454 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.001 3.339 -9.848 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.147 4.650 -10.045 1.00 0.00 H new ATOM 41 N PHE A 567 -5.835 3.293 -5.936 1.00 0.00 N ATOM 42 CA PHE A 567 -4.993 2.338 -5.225 1.00 0.00 C ATOM 43 C PHE A 567 -4.232 3.024 -4.096 1.00 0.00 C ATOM 44 O PHE A 567 -3.128 3.530 -4.295 1.00 0.00 O ATOM 45 CB PHE A 567 -4.006 1.673 -6.187 1.00 0.00 C ATOM 46 CG PHE A 567 -4.623 1.250 -7.489 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.261 0.025 -7.603 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.563 2.077 -8.599 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.828 -0.367 -8.800 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.128 1.690 -9.799 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.762 0.467 -9.900 1.00 0.00 C ATOM 0 H PHE A 567 -5.352 4.140 -6.235 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.640 1.573 -4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.189 2.365 -6.390 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.571 0.800 -5.701 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.315 -0.630 -6.746 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.069 3.035 -8.525 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.322 -1.324 -8.876 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.074 2.343 -10.657 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.205 0.163 -10.837 1.00 0.00 H new ATOM 61 N MET A 568 -4.831 3.037 -2.910 1.00 0.00 N ATOM 62 CA MET A 568 -4.209 3.660 -1.747 1.00 0.00 C ATOM 63 C MET A 568 -4.361 2.776 -0.514 1.00 0.00 C ATOM 64 O MET A 568 -5.436 2.232 -0.257 1.00 0.00 O ATOM 65 CB MET A 568 -4.830 5.034 -1.482 1.00 0.00 C ATOM 66 CG MET A 568 -5.084 5.843 -2.744 1.00 0.00 C ATOM 67 SD MET A 568 -6.655 5.432 -3.528 1.00 0.00 S ATOM 68 CE MET A 568 -7.022 6.965 -4.377 1.00 0.00 C ATOM 0 H MET A 568 -5.746 2.624 -2.729 1.00 0.00 H new ATOM 0 HA MET A 568 -3.147 3.785 -1.957 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.772 4.901 -0.951 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.171 5.600 -0.824 1.00 0.00 H new ATOM 0 HG2 MET A 568 -5.072 6.905 -2.499 1.00 0.00 H new ATOM 0 HG3 MET A 568 -4.273 5.670 -3.451 1.00 0.00 H new ATOM 0 HE1 MET A 568 -7.889 6.825 -5.022 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.236 7.744 -3.645 1.00 0.00 H new ATOM 0 HE3 MET A 568 -6.164 7.261 -4.981 1.00 0.00 H new ATOM 78 N CYS A 569 -3.280 2.637 0.247 1.00 0.00 N ATOM 79 CA CYS A 569 -3.295 1.819 1.456 1.00 0.00 C ATOM 80 C CYS A 569 -4.402 2.290 2.405 1.00 0.00 C ATOM 81 O CYS A 569 -4.691 3.484 2.488 1.00 0.00 O ATOM 82 CB CYS A 569 -1.915 1.858 2.130 1.00 0.00 C ATOM 83 SG CYS A 569 -1.682 3.208 3.309 1.00 0.00 S ATOM 0 H CYS A 569 -2.383 3.080 0.049 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.511 0.784 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.752 0.912 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.151 1.935 1.356 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.412 3.450 3.446 1.00 0.00 H new ATOM 88 N THR A 570 -5.038 1.345 3.094 1.00 0.00 N ATOM 89 CA THR A 570 -6.135 1.669 4.005 1.00 0.00 C ATOM 90 C THR A 570 -5.656 1.961 5.428 1.00 0.00 C ATOM 91 O THR A 570 -6.462 2.002 6.357 1.00 0.00 O ATOM 92 CB THR A 570 -7.148 0.523 4.032 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.587 -0.627 4.640 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.636 0.123 2.657 1.00 0.00 C ATOM 0 H THR A 570 -4.814 0.351 3.040 1.00 0.00 H new ATOM 0 HA THR A 570 -6.603 2.578 3.626 1.00 0.00 H new ATOM 0 HB THR A 570 -7.995 0.900 4.605 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.250 -1.348 4.650 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.351 -0.694 2.748 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.118 0.976 2.180 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.790 -0.201 2.051 1.00 0.00 H new ATOM 102 N TRP A 571 -4.354 2.163 5.605 1.00 0.00 N ATOM 103 CA TRP A 571 -3.810 2.448 6.931 1.00 0.00 C ATOM 104 C TRP A 571 -4.488 3.669 7.550 1.00 0.00 C ATOM 105 O TRP A 571 -5.216 4.396 6.874 1.00 0.00 O ATOM 106 CB TRP A 571 -2.299 2.665 6.857 1.00 0.00 C ATOM 107 CG TRP A 571 -1.515 1.411 7.088 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.486 1.238 7.968 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.698 0.151 6.430 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.019 -0.053 7.899 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.747 -0.739 6.962 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.575 -0.313 5.444 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.650 -2.062 6.540 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.476 -1.623 5.027 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.522 -2.484 5.574 1.00 0.00 C ATOM 0 H TRP A 571 -3.661 2.135 4.857 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.009 1.586 7.567 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.044 3.071 5.878 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.008 3.410 7.597 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.096 2.003 8.623 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.745 -0.438 8.455 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.318 0.344 5.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.087 -2.731 6.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.147 -1.990 4.265 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.472 -3.505 5.227 1.00 0.00 H new ATOM 126 N SER A 572 -4.251 3.881 8.841 1.00 0.00 N ATOM 127 CA SER A 572 -4.846 5.007 9.556 1.00 0.00 C ATOM 128 C SER A 572 -4.478 6.338 8.906 1.00 0.00 C ATOM 129 O SER A 572 -5.338 7.191 8.689 1.00 0.00 O ATOM 130 CB SER A 572 -4.398 5.001 11.019 1.00 0.00 C ATOM 131 OG SER A 572 -4.975 3.916 11.725 1.00 0.00 O ATOM 0 H SER A 572 -3.651 3.288 9.414 1.00 0.00 H new ATOM 0 HA SER A 572 -5.929 4.895 9.509 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.311 4.935 11.069 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.683 5.940 11.494 1.00 0.00 H new ATOM 0 HG SER A 572 -4.672 3.934 12.657 1.00 0.00 H new ATOM 137 N TYR A 573 -3.197 6.511 8.599 1.00 0.00 N ATOM 138 CA TYR A 573 -2.723 7.742 7.976 1.00 0.00 C ATOM 139 C TYR A 573 -1.336 7.549 7.373 1.00 0.00 C ATOM 140 O TYR A 573 -0.323 7.826 8.015 1.00 0.00 O ATOM 141 CB TYR A 573 -2.695 8.880 8.998 1.00 0.00 C ATOM 142 CG TYR A 573 -1.843 8.584 10.212 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.277 7.699 11.190 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.605 9.191 10.379 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.502 7.427 12.301 1.00 0.00 C ATOM 146 CE2 TYR A 573 0.177 8.923 11.486 1.00 0.00 C ATOM 147 CZ TYR A 573 -0.276 8.041 12.444 1.00 0.00 C ATOM 148 OH TYR A 573 0.500 7.772 13.548 1.00 0.00 O ATOM 0 H TYR A 573 -2.470 5.817 8.771 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.414 8.002 7.174 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.322 9.782 8.514 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -3.714 9.091 9.322 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.236 7.215 11.080 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.248 9.884 9.631 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -1.855 6.737 13.053 1.00 0.00 H new ATOM 0 HE2 TYR A 573 1.138 9.402 11.600 1.00 0.00 H new ATOM 0 HH TYR A 573 1.333 8.285 13.495 1.00 0.00 H new ATOM 158 N CYS A 574 -1.301 7.071 6.135 1.00 0.00 N ATOM 159 CA CYS A 574 -0.042 6.837 5.438 1.00 0.00 C ATOM 160 C CYS A 574 0.248 7.957 4.445 1.00 0.00 C ATOM 161 O CYS A 574 1.341 8.522 4.432 1.00 0.00 O ATOM 162 CB CYS A 574 -0.093 5.497 4.706 1.00 0.00 C ATOM 163 SG CYS A 574 1.521 4.862 4.199 1.00 0.00 S ATOM 0 H CYS A 574 -2.132 6.837 5.592 1.00 0.00 H new ATOM 0 HA CYS A 574 0.759 6.817 6.177 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.573 4.762 5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.722 5.603 3.822 1.00 0.00 H new ATOM 0 HG CYS A 574 1.455 3.571 4.060 1.00 0.00 H new ATOM 168 N GLY A 575 -0.741 8.271 3.614 1.00 0.00 N ATOM 169 CA GLY A 575 -0.575 9.320 2.626 1.00 0.00 C ATOM 170 C GLY A 575 0.164 8.849 1.385 1.00 0.00 C ATOM 171 O GLY A 575 0.448 9.643 0.489 1.00 0.00 O ATOM 0 H GLY A 575 -1.654 7.817 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.555 9.699 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.031 10.151 3.074 1.00 0.00 H new ATOM 175 N LYS A 576 0.478 7.556 1.331 1.00 0.00 N ATOM 176 CA LYS A 576 1.187 6.993 0.194 1.00 0.00 C ATOM 177 C LYS A 576 0.210 6.471 -0.854 1.00 0.00 C ATOM 178 O LYS A 576 -0.321 5.367 -0.727 1.00 0.00 O ATOM 179 CB LYS A 576 2.118 5.868 0.651 1.00 0.00 C ATOM 180 CG LYS A 576 3.592 6.242 0.607 1.00 0.00 C ATOM 181 CD LYS A 576 4.234 6.153 1.982 1.00 0.00 C ATOM 182 CE LYS A 576 5.538 6.932 2.039 1.00 0.00 C ATOM 183 NZ LYS A 576 6.497 6.489 0.990 1.00 0.00 N ATOM 0 H LYS A 576 0.251 6.883 2.063 1.00 0.00 H new ATOM 0 HA LYS A 576 1.784 7.785 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.855 5.581 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.955 4.994 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 576 4.115 5.580 -0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.699 7.255 0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.545 6.540 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.422 5.108 2.230 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.331 7.995 1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.992 6.807 3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.423 6.933 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.597 5.454 1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.142 6.770 0.054 1.00 0.00 H new ATOM 197 N ARG A 577 -0.020 7.267 -1.892 1.00 0.00 N ATOM 198 CA ARG A 577 -0.929 6.879 -2.963 1.00 0.00 C ATOM 199 C ARG A 577 -0.179 6.123 -4.054 1.00 0.00 C ATOM 200 O ARG A 577 0.979 6.421 -4.345 1.00 0.00 O ATOM 201 CB ARG A 577 -1.616 8.112 -3.552 1.00 0.00 C ATOM 202 CG ARG A 577 -2.817 8.577 -2.746 1.00 0.00 C ATOM 203 CD ARG A 577 -3.831 9.297 -3.620 1.00 0.00 C ATOM 204 NE ARG A 577 -5.016 9.699 -2.866 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.025 10.682 -1.968 1.00 0.00 C ATOM 206 NH1 ARG A 577 -3.917 11.365 -1.711 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.146 10.983 -1.327 1.00 0.00 N ATOM 0 H ARG A 577 0.410 8.184 -2.014 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.690 6.220 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.893 8.926 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.935 7.889 -4.570 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.291 7.719 -2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.486 9.242 -1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.367 10.178 -4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.128 8.646 -4.442 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.887 9.197 -3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -3.052 11.138 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -3.930 12.117 -1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.001 10.462 -1.522 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.154 11.736 -0.639 1.00 0.00 H new ATOM 221 N PHE A 578 -0.842 5.136 -4.646 1.00 0.00 N ATOM 222 CA PHE A 578 -0.229 4.332 -5.696 1.00 0.00 C ATOM 223 C PHE A 578 -1.171 4.147 -6.877 1.00 0.00 C ATOM 224 O PHE A 578 -2.374 4.386 -6.772 1.00 0.00 O ATOM 225 CB PHE A 578 0.180 2.968 -5.146 1.00 0.00 C ATOM 226 CG PHE A 578 1.294 3.032 -4.141 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.373 3.882 -4.330 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.261 2.239 -3.009 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.398 3.937 -3.404 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.281 2.288 -2.082 1.00 0.00 C ATOM 231 CZ PHE A 578 3.352 3.138 -2.279 1.00 0.00 C ATOM 0 H PHE A 578 -1.801 4.874 -4.418 1.00 0.00 H new ATOM 0 HA PHE A 578 0.656 4.864 -6.045 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.688 2.497 -4.684 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.486 2.329 -5.974 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.413 4.507 -5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.426 1.573 -2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.233 4.604 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.242 1.662 -1.203 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.152 3.177 -1.554 1.00 0.00 H new ATOM 241 N THR A 579 -0.609 3.722 -8.002 1.00 0.00 N ATOM 242 CA THR A 579 -1.388 3.501 -9.212 1.00 0.00 C ATOM 243 C THR A 579 -1.586 2.010 -9.486 1.00 0.00 C ATOM 244 O THR A 579 -2.330 1.637 -10.393 1.00 0.00 O ATOM 245 CB THR A 579 -0.697 4.158 -10.407 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.482 5.537 -10.166 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.480 4.032 -11.696 1.00 0.00 C ATOM 0 H THR A 579 0.387 3.523 -8.101 1.00 0.00 H new ATOM 0 HA THR A 579 -2.369 3.952 -9.063 1.00 0.00 H new ATOM 0 HB THR A 579 0.247 3.626 -10.523 1.00 0.00 H new ATOM 0 HG1 THR A 579 -0.037 5.939 -10.941 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.933 4.520 -12.503 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.618 2.978 -11.936 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.454 4.508 -11.578 1.00 0.00 H new ATOM 255 N ARG A 580 -0.919 1.156 -8.708 1.00 0.00 N ATOM 256 CA ARG A 580 -1.038 -0.283 -8.894 1.00 0.00 C ATOM 257 C ARG A 580 -1.326 -0.982 -7.573 1.00 0.00 C ATOM 258 O ARG A 580 -0.723 -0.665 -6.547 1.00 0.00 O ATOM 259 CB ARG A 580 0.242 -0.845 -9.513 1.00 0.00 C ATOM 260 CG ARG A 580 0.673 -0.116 -10.773 1.00 0.00 C ATOM 261 CD ARG A 580 1.498 1.117 -10.445 1.00 0.00 C ATOM 262 NE ARG A 580 2.149 1.672 -11.630 1.00 0.00 N ATOM 263 CZ ARG A 580 3.171 2.523 -11.583 1.00 0.00 C ATOM 264 NH1 ARG A 580 3.663 2.917 -10.415 1.00 0.00 N ATOM 265 NH2 ARG A 580 3.704 2.981 -12.708 1.00 0.00 N ATOM 0 H ARG A 580 -0.297 1.437 -7.950 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.873 -0.468 -9.570 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.046 -0.792 -8.779 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.092 -1.899 -9.745 1.00 0.00 H new ATOM 0 HG2 ARG A 580 1.255 -0.788 -11.403 1.00 0.00 H new ATOM 0 HG3 ARG A 580 -0.207 0.175 -11.346 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.855 1.874 -9.996 1.00 0.00 H new ATOM 0 HD3 ARG A 580 2.254 0.860 -9.703 1.00 0.00 H new ATOM 0 HE ARG A 580 1.800 1.391 -12.546 1.00 0.00 H new ATOM 0 HH11 ARG A 580 3.258 2.567 -9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 580 4.446 3.569 -10.386 1.00 0.00 H new ATOM 0 HH21 ARG A 580 3.330 2.681 -13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 580 4.487 3.633 -12.673 1.00 0.00 H new ATOM 279 N SER A 581 -2.246 -1.939 -7.605 1.00 0.00 N ATOM 280 CA SER A 581 -2.606 -2.687 -6.408 1.00 0.00 C ATOM 281 C SER A 581 -1.391 -3.416 -5.849 1.00 0.00 C ATOM 282 O SER A 581 -1.254 -3.574 -4.636 1.00 0.00 O ATOM 283 CB SER A 581 -3.719 -3.688 -6.721 1.00 0.00 C ATOM 284 OG SER A 581 -3.832 -4.662 -5.698 1.00 0.00 O ATOM 0 H SER A 581 -2.755 -2.214 -8.445 1.00 0.00 H new ATOM 0 HA SER A 581 -2.966 -1.983 -5.658 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.666 -3.160 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.514 -4.178 -7.673 1.00 0.00 H new ATOM 0 HG SER A 581 -4.551 -5.289 -5.921 1.00 0.00 H new ATOM 290 N ASP A 582 -0.509 -3.854 -6.744 1.00 0.00 N ATOM 291 CA ASP A 582 0.701 -4.568 -6.349 1.00 0.00 C ATOM 292 C ASP A 582 1.495 -3.772 -5.319 1.00 0.00 C ATOM 293 O ASP A 582 2.020 -4.335 -4.358 1.00 0.00 O ATOM 294 CB ASP A 582 1.573 -4.854 -7.573 1.00 0.00 C ATOM 295 CG ASP A 582 1.123 -6.088 -8.329 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.038 -6.043 -8.946 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.855 -7.100 -8.303 1.00 0.00 O ATOM 0 H ASP A 582 -0.611 -3.726 -7.751 1.00 0.00 H new ATOM 0 HA ASP A 582 0.401 -5.513 -5.896 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.549 -3.993 -8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.608 -4.983 -7.256 1.00 0.00 H new ATOM 302 N GLU A 583 1.575 -2.459 -5.518 1.00 0.00 N ATOM 303 CA GLU A 583 2.301 -1.595 -4.594 1.00 0.00 C ATOM 304 C GLU A 583 1.783 -1.768 -3.187 1.00 0.00 C ATOM 305 O GLU A 583 2.537 -2.059 -2.268 1.00 0.00 O ATOM 306 CB GLU A 583 2.155 -0.129 -4.994 1.00 0.00 C ATOM 307 CG GLU A 583 3.400 0.700 -4.726 1.00 0.00 C ATOM 308 CD GLU A 583 4.639 0.118 -5.377 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.288 -0.747 -4.752 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.962 0.528 -6.512 1.00 0.00 O ATOM 0 H GLU A 583 1.148 -1.973 -6.307 1.00 0.00 H new ATOM 0 HA GLU A 583 3.352 -1.879 -4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.912 -0.073 -6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.315 0.305 -4.451 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.243 1.714 -5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.559 0.772 -3.650 1.00 0.00 H new ATOM 317 N LEU A 584 0.490 -1.577 -3.029 1.00 0.00 N ATOM 318 CA LEU A 584 -0.133 -1.696 -1.724 1.00 0.00 C ATOM 319 C LEU A 584 0.150 -3.046 -1.086 1.00 0.00 C ATOM 320 O LEU A 584 0.277 -3.138 0.131 1.00 0.00 O ATOM 321 CB LEU A 584 -1.643 -1.471 -1.825 1.00 0.00 C ATOM 322 CG LEU A 584 -2.074 -0.043 -2.166 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.897 0.234 -3.651 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.520 0.182 -1.753 1.00 0.00 C ATOM 0 H LEU A 584 -0.151 -1.339 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 584 0.301 -0.926 -1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.043 -2.144 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.099 -1.753 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.439 0.649 -1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.210 1.255 -3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.849 0.109 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.506 -0.463 -4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.815 1.202 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.163 -0.521 -2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.620 0.026 -0.679 1.00 0.00 H new ATOM 336 N GLN A 585 0.260 -4.090 -1.894 1.00 0.00 N ATOM 337 CA GLN A 585 0.538 -5.409 -1.354 1.00 0.00 C ATOM 338 C GLN A 585 1.934 -5.439 -0.752 1.00 0.00 C ATOM 339 O GLN A 585 2.112 -5.758 0.422 1.00 0.00 O ATOM 340 CB GLN A 585 0.415 -6.482 -2.440 1.00 0.00 C ATOM 341 CG GLN A 585 -0.806 -6.323 -3.335 1.00 0.00 C ATOM 342 CD GLN A 585 -2.061 -5.957 -2.565 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.699 -6.813 -1.951 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.422 -4.680 -2.594 1.00 0.00 N ATOM 0 H GLN A 585 0.163 -4.051 -2.909 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.196 -5.622 -0.577 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.312 -6.461 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.379 -7.462 -1.965 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.606 -5.553 -4.080 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.977 -7.254 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.864 -4.004 -3.115 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.257 -4.375 -2.095 1.00 0.00 H new ATOM 353 N ARG A 586 2.921 -5.105 -1.572 1.00 0.00 N ATOM 354 CA ARG A 586 4.309 -5.093 -1.142 1.00 0.00 C ATOM 355 C ARG A 586 4.633 -3.926 -0.215 1.00 0.00 C ATOM 356 O ARG A 586 5.424 -4.075 0.715 1.00 0.00 O ATOM 357 CB ARG A 586 5.233 -5.059 -2.346 1.00 0.00 C ATOM 358 CG ARG A 586 4.987 -3.884 -3.279 1.00 0.00 C ATOM 359 CD ARG A 586 6.249 -3.496 -4.033 1.00 0.00 C ATOM 360 NE ARG A 586 6.890 -2.316 -3.456 1.00 0.00 N ATOM 361 CZ ARG A 586 8.142 -1.950 -3.719 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.892 -2.669 -4.545 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.647 -0.862 -3.153 1.00 0.00 N ATOM 0 H ARG A 586 2.782 -4.837 -2.546 1.00 0.00 H new ATOM 0 HA ARG A 586 4.467 -6.011 -0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.265 -5.024 -1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.117 -5.986 -2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.202 -4.141 -3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.629 -3.030 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.949 -4.331 -4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.002 -3.301 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 586 6.346 -1.739 -2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.509 -3.507 -4.982 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.851 -2.383 -4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.076 -0.306 -2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 586 9.607 -0.581 -3.354 1.00 0.00 H new ATOM 377 N HIS A 587 4.043 -2.760 -0.462 1.00 0.00 N ATOM 378 CA HIS A 587 4.320 -1.610 0.383 1.00 0.00 C ATOM 379 C HIS A 587 3.732 -1.854 1.763 1.00 0.00 C ATOM 380 O HIS A 587 4.310 -1.462 2.777 1.00 0.00 O ATOM 381 CB HIS A 587 3.781 -0.317 -0.241 1.00 0.00 C ATOM 382 CG HIS A 587 3.043 0.560 0.716 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.603 1.631 1.372 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.755 0.499 1.119 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.655 2.179 2.143 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.509 1.530 2.027 1.00 0.00 N ATOM 0 H HIS A 587 3.385 -2.591 -1.223 1.00 0.00 H new ATOM 0 HA HIS A 587 5.399 -1.484 0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.614 0.245 -0.664 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.118 -0.574 -1.067 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.568 1.951 1.287 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.031 -0.232 0.791 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.807 3.040 2.777 1.00 0.00 H new ATOM 394 N LYS A 588 2.592 -2.536 1.795 1.00 0.00 N ATOM 395 CA LYS A 588 1.953 -2.864 3.055 1.00 0.00 C ATOM 396 C LYS A 588 2.752 -3.959 3.754 1.00 0.00 C ATOM 397 O LYS A 588 2.769 -4.047 4.981 1.00 0.00 O ATOM 398 CB LYS A 588 0.512 -3.328 2.841 1.00 0.00 C ATOM 399 CG LYS A 588 -0.453 -2.192 2.547 1.00 0.00 C ATOM 400 CD LYS A 588 -1.824 -2.711 2.146 1.00 0.00 C ATOM 401 CE LYS A 588 -2.784 -1.571 1.844 1.00 0.00 C ATOM 402 NZ LYS A 588 -4.180 -2.054 1.659 1.00 0.00 N ATOM 0 H LYS A 588 2.098 -2.868 0.967 1.00 0.00 H new ATOM 0 HA LYS A 588 1.928 -1.968 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.486 -4.039 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.174 -3.860 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.547 -1.557 3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -0.051 -1.570 1.747 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.730 -3.351 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.230 -3.327 2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.755 -0.847 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.458 -1.051 0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -4.803 -1.246 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -4.213 -2.725 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -4.501 -2.528 2.527 1.00 0.00 H new ATOM 416 N ARG A 589 3.423 -4.790 2.949 1.00 0.00 N ATOM 417 CA ARG A 589 4.237 -5.880 3.473 1.00 0.00 C ATOM 418 C ARG A 589 5.252 -5.361 4.486 1.00 0.00 C ATOM 419 O ARG A 589 5.710 -6.101 5.357 1.00 0.00 O ATOM 420 CB ARG A 589 4.963 -6.609 2.339 1.00 0.00 C ATOM 421 CG ARG A 589 4.099 -7.631 1.621 1.00 0.00 C ATOM 422 CD ARG A 589 4.125 -8.975 2.326 1.00 0.00 C ATOM 423 NE ARG A 589 5.184 -9.843 1.816 1.00 0.00 N ATOM 424 CZ ARG A 589 5.085 -10.554 0.695 1.00 0.00 C ATOM 425 NH1 ARG A 589 3.979 -10.502 -0.037 1.00 0.00 N ATOM 426 NH2 ARG A 589 6.096 -11.318 0.304 1.00 0.00 N ATOM 0 H ARG A 589 3.415 -4.724 1.931 1.00 0.00 H new ATOM 0 HA ARG A 589 3.570 -6.582 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.319 -5.875 1.616 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.842 -7.110 2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.073 -7.267 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.450 -7.750 0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.267 -8.820 3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.161 -9.468 2.201 1.00 0.00 H new ATOM 0 HE ARG A 589 6.050 -9.908 2.351 1.00 0.00 H new ATOM 0 HH11 ARG A 589 3.199 -9.915 0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 589 3.909 -11.049 -0.895 1.00 0.00 H new ATOM 0 HH21 ARG A 589 6.949 -11.361 0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 589 6.021 -11.863 -0.555 1.00 0.00 H new ATOM 440 N THR A 590 5.599 -4.081 4.366 1.00 0.00 N ATOM 441 CA THR A 590 6.559 -3.462 5.272 1.00 0.00 C ATOM 442 C THR A 590 5.892 -2.392 6.134 1.00 0.00 C ATOM 443 O THR A 590 6.567 -1.545 6.719 1.00 0.00 O ATOM 444 CB THR A 590 7.714 -2.847 4.480 1.00 0.00 C ATOM 445 OG1 THR A 590 8.645 -2.227 5.350 1.00 0.00 O ATOM 446 CG2 THR A 590 7.264 -1.810 3.474 1.00 0.00 C ATOM 0 H THR A 590 5.229 -3.455 3.651 1.00 0.00 H new ATOM 0 HA THR A 590 6.948 -4.239 5.930 1.00 0.00 H new ATOM 0 HB THR A 590 8.170 -3.678 3.942 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.182 -1.914 6.155 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.132 -1.414 2.947 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.583 -2.270 2.758 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.753 -0.999 3.992 1.00 0.00 H new ATOM 454 N HIS A 591 4.564 -2.436 6.210 1.00 0.00 N ATOM 455 CA HIS A 591 3.812 -1.470 7.001 1.00 0.00 C ATOM 456 C HIS A 591 3.722 -1.916 8.457 1.00 0.00 C ATOM 457 O HIS A 591 4.308 -1.297 9.345 1.00 0.00 O ATOM 458 CB HIS A 591 2.408 -1.291 6.420 1.00 0.00 C ATOM 459 CG HIS A 591 2.109 0.112 5.993 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.655 1.228 6.586 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.298 0.571 5.006 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.170 2.307 5.956 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.342 1.962 4.989 1.00 0.00 N ATOM 0 H HIS A 591 3.989 -3.130 5.733 1.00 0.00 H new ATOM 0 HA HIS A 591 4.337 -0.515 6.965 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.291 -1.955 5.563 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.674 -1.599 7.165 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.312 1.233 7.366 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.712 -0.045 4.340 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.424 3.326 6.207 1.00 0.00 H new