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 -167:sc= 0.0784 USER MOD Set 1.2: A 574 CYS SG : rot 70:sc= 0.00768 USER MOD Set 1.3: A 587 HIS : no HE2:sc= -3.54 X(o=-7.8,f=-7.9) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -4.3 K(o=-7.8,f=-16!) USER MOD Single : A 568 MET CE :methyl -174:sc= 0 (180deg=-0.0291) USER MOD Single : A 570 THR OG1 : rot -3:sc= 0.0517 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=-0.00718 USER MOD Single : A 585 GLN : amide:sc= -0.421 X(o=-0.42,f=-0.73) USER MOD Single : A 588 LYS NZ :NH3+ -174:sc= -1.21! (180deg=-1.29!) USER MOD Single : A 590 THR OG1 : rot -42:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.455 4.176 -8.592 1.00 0.00 N ATOM 28 CA PRO A 566 -8.130 3.497 -7.485 1.00 0.00 C ATOM 29 C PRO A 566 -7.201 2.571 -6.703 1.00 0.00 C ATOM 30 O PRO A 566 -7.553 1.428 -6.412 1.00 0.00 O ATOM 31 CB PRO A 566 -9.209 2.690 -8.199 1.00 0.00 C ATOM 32 CG PRO A 566 -8.599 2.339 -9.514 1.00 0.00 C ATOM 33 CD PRO A 566 -7.676 3.478 -9.875 1.00 0.00 C ATOM 0 HA PRO A 566 -8.508 4.198 -6.741 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.477 1.797 -7.634 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.122 3.272 -8.327 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.049 1.400 -9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.368 2.206 -10.275 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.740 3.115 -10.299 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.127 4.138 -10.616 1.00 0.00 H new ATOM 41 N PHE A 567 -6.018 3.072 -6.363 1.00 0.00 N ATOM 42 CA PHE A 567 -5.044 2.288 -5.611 1.00 0.00 C ATOM 43 C PHE A 567 -4.539 3.071 -4.404 1.00 0.00 C ATOM 44 O PHE A 567 -3.565 3.818 -4.500 1.00 0.00 O ATOM 45 CB PHE A 567 -3.868 1.895 -6.507 1.00 0.00 C ATOM 46 CG PHE A 567 -4.280 1.436 -7.877 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.753 0.149 -8.078 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.194 2.292 -8.963 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.134 -0.275 -9.337 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.573 1.873 -10.224 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.043 0.588 -10.412 1.00 0.00 C ATOM 0 H PHE A 567 -5.710 4.016 -6.596 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.537 1.382 -5.258 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.197 2.748 -6.606 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.303 1.099 -6.022 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.825 -0.530 -7.241 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.827 3.298 -8.822 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.503 -1.280 -9.480 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.502 2.550 -11.062 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.339 0.259 -11.397 1.00 0.00 H new ATOM 61 N MET A 568 -5.208 2.898 -3.270 1.00 0.00 N ATOM 62 CA MET A 568 -4.825 3.592 -2.046 1.00 0.00 C ATOM 63 C MET A 568 -4.693 2.620 -0.881 1.00 0.00 C ATOM 64 O MET A 568 -5.566 1.781 -0.658 1.00 0.00 O ATOM 65 CB MET A 568 -5.857 4.667 -1.702 1.00 0.00 C ATOM 66 CG MET A 568 -5.616 5.991 -2.408 1.00 0.00 C ATOM 67 SD MET A 568 -6.229 7.401 -1.467 1.00 0.00 S ATOM 68 CE MET A 568 -7.238 8.218 -2.701 1.00 0.00 C ATOM 0 H MET A 568 -6.017 2.284 -3.172 1.00 0.00 H new ATOM 0 HA MET A 568 -3.856 4.060 -2.217 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.850 4.302 -1.963 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.851 4.833 -0.625 1.00 0.00 H new ATOM 0 HG2 MET A 568 -4.548 6.114 -2.586 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.101 5.972 -3.384 1.00 0.00 H new ATOM 0 HE1 MET A 568 -7.601 9.166 -2.304 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.642 8.403 -3.594 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.086 7.583 -2.956 1.00 0.00 H new ATOM 78 N CYS A 569 -3.602 2.745 -0.134 1.00 0.00 N ATOM 79 CA CYS A 569 -3.368 1.882 1.014 1.00 0.00 C ATOM 80 C CYS A 569 -4.401 2.165 2.103 1.00 0.00 C ATOM 81 O CYS A 569 -4.848 3.301 2.264 1.00 0.00 O ATOM 82 CB CYS A 569 -1.940 2.077 1.544 1.00 0.00 C ATOM 83 SG CYS A 569 -1.719 3.527 2.604 1.00 0.00 S ATOM 0 H CYS A 569 -2.869 3.434 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.475 0.842 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.650 1.187 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.260 2.157 0.696 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.450 3.751 2.773 1.00 0.00 H new ATOM 88 N THR A 570 -4.790 1.129 2.835 1.00 0.00 N ATOM 89 CA THR A 570 -5.785 1.276 3.892 1.00 0.00 C ATOM 90 C THR A 570 -5.211 1.995 5.109 1.00 0.00 C ATOM 91 O THR A 570 -5.941 2.656 5.848 1.00 0.00 O ATOM 92 CB THR A 570 -6.331 -0.092 4.296 1.00 0.00 C ATOM 93 OG1 THR A 570 -5.286 -0.940 4.740 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.051 -0.798 3.168 1.00 0.00 C ATOM 0 H THR A 570 -4.434 0.180 2.718 1.00 0.00 H new ATOM 0 HA THR A 570 -6.599 1.886 3.500 1.00 0.00 H new ATOM 0 HB THR A 570 -7.043 0.103 5.098 1.00 0.00 H new ATOM 0 HG1 THR A 570 -4.427 -0.478 4.645 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.416 -1.764 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 570 -7.893 -0.190 2.837 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.364 -0.949 2.336 1.00 0.00 H new ATOM 102 N TRP A 571 -3.905 1.869 5.316 1.00 0.00 N ATOM 103 CA TRP A 571 -3.249 2.516 6.448 1.00 0.00 C ATOM 104 C TRP A 571 -3.498 4.022 6.435 1.00 0.00 C ATOM 105 O TRP A 571 -2.894 4.754 5.652 1.00 0.00 O ATOM 106 CB TRP A 571 -1.745 2.235 6.425 1.00 0.00 C ATOM 107 CG TRP A 571 -1.364 1.002 7.183 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.746 0.944 8.399 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.579 -0.353 6.776 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.564 -0.365 8.773 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.067 -1.180 7.792 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.155 -0.947 5.650 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.115 -2.569 7.715 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.202 -2.325 5.574 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.685 -3.122 6.601 1.00 0.00 C ATOM 0 H TRP A 571 -3.281 1.327 4.718 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.673 2.104 7.364 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.417 2.134 5.391 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.216 3.090 6.845 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.444 1.802 8.982 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.126 -0.679 9.639 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -2.557 -0.339 4.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.717 -3.188 8.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -2.645 -2.795 4.708 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.737 -4.197 6.512 1.00 0.00 H new ATOM 126 N SER A 572 -4.392 4.477 7.307 1.00 0.00 N ATOM 127 CA SER A 572 -4.720 5.895 7.395 1.00 0.00 C ATOM 128 C SER A 572 -3.486 6.718 7.750 1.00 0.00 C ATOM 129 O SER A 572 -3.217 7.750 7.136 1.00 0.00 O ATOM 130 CB SER A 572 -5.817 6.123 8.437 1.00 0.00 C ATOM 131 OG SER A 572 -6.983 5.383 8.121 1.00 0.00 O ATOM 0 H SER A 572 -4.902 3.885 7.962 1.00 0.00 H new ATOM 0 HA SER A 572 -5.082 6.219 6.420 1.00 0.00 H new ATOM 0 HB2 SER A 572 -5.453 5.831 9.422 1.00 0.00 H new ATOM 0 HB3 SER A 572 -6.059 7.185 8.488 1.00 0.00 H new ATOM 0 HG SER A 572 -7.668 5.545 8.803 1.00 0.00 H new ATOM 137 N TYR A 573 -2.737 6.252 8.745 1.00 0.00 N ATOM 138 CA TYR A 573 -1.529 6.943 9.182 1.00 0.00 C ATOM 139 C TYR A 573 -0.527 7.064 8.038 1.00 0.00 C ATOM 140 O TYR A 573 0.283 7.991 8.005 1.00 0.00 O ATOM 141 CB TYR A 573 -0.891 6.202 10.358 1.00 0.00 C ATOM 142 CG TYR A 573 -0.049 7.088 11.247 1.00 0.00 C ATOM 143 CD1 TYR A 573 -0.559 8.272 11.765 1.00 0.00 C ATOM 144 CD2 TYR A 573 1.257 6.740 11.569 1.00 0.00 C ATOM 145 CE1 TYR A 573 0.208 9.083 12.579 1.00 0.00 C ATOM 146 CE2 TYR A 573 2.030 7.546 12.383 1.00 0.00 C ATOM 147 CZ TYR A 573 1.501 8.716 12.885 1.00 0.00 C ATOM 148 OH TYR A 573 2.268 9.522 13.695 1.00 0.00 O ATOM 0 H TYR A 573 -2.946 5.399 9.264 1.00 0.00 H new ATOM 0 HA TYR A 573 -1.810 7.946 9.502 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.678 5.743 10.957 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.270 5.393 9.973 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.572 8.563 11.527 1.00 0.00 H new ATOM 0 HD2 TYR A 573 1.675 5.825 11.177 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.203 10.000 12.974 1.00 0.00 H new ATOM 0 HE2 TYR A 573 3.043 7.261 12.625 1.00 0.00 H new ATOM 0 HH TYR A 573 3.154 9.119 13.813 1.00 0.00 H new ATOM 158 N CYS A 574 -0.586 6.122 7.102 1.00 0.00 N ATOM 159 CA CYS A 574 0.316 6.122 5.957 1.00 0.00 C ATOM 160 C CYS A 574 0.173 7.407 5.149 1.00 0.00 C ATOM 161 O CYS A 574 1.163 8.069 4.836 1.00 0.00 O ATOM 162 CB CYS A 574 0.033 4.915 5.061 1.00 0.00 C ATOM 163 SG CYS A 574 1.212 4.704 3.706 1.00 0.00 S ATOM 0 H CYS A 574 -1.250 5.348 7.115 1.00 0.00 H new ATOM 0 HA CYS A 574 1.337 6.061 6.333 1.00 0.00 H new ATOM 0 HB2 CYS A 574 0.036 4.013 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.969 5.014 4.644 1.00 0.00 H new ATOM 0 HG CYS A 574 2.364 4.338 4.186 1.00 0.00 H new ATOM 168 N GLY A 575 -1.066 7.754 4.813 1.00 0.00 N ATOM 169 CA GLY A 575 -1.315 8.958 4.040 1.00 0.00 C ATOM 170 C GLY A 575 -0.507 8.999 2.758 1.00 0.00 C ATOM 171 O GLY A 575 0.295 9.909 2.550 1.00 0.00 O ATOM 0 H GLY A 575 -1.901 7.224 5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.376 9.019 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.075 9.832 4.646 1.00 0.00 H new ATOM 175 N LYS A 576 -0.716 8.007 1.898 1.00 0.00 N ATOM 176 CA LYS A 576 -0.002 7.929 0.635 1.00 0.00 C ATOM 177 C LYS A 576 -0.793 7.123 -0.390 1.00 0.00 C ATOM 178 O LYS A 576 -1.193 5.988 -0.129 1.00 0.00 O ATOM 179 CB LYS A 576 1.378 7.302 0.846 1.00 0.00 C ATOM 180 CG LYS A 576 2.195 7.170 -0.430 1.00 0.00 C ATOM 181 CD LYS A 576 3.025 5.894 -0.433 1.00 0.00 C ATOM 182 CE LYS A 576 4.512 6.194 -0.541 1.00 0.00 C ATOM 183 NZ LYS A 576 5.211 5.224 -1.429 1.00 0.00 N ATOM 0 H LYS A 576 -1.376 7.246 2.056 1.00 0.00 H new ATOM 0 HA LYS A 576 0.122 8.942 0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.935 7.906 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.254 6.314 1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 576 1.528 7.173 -1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.853 8.033 -0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 576 2.832 5.332 0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 576 2.719 5.262 -1.267 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.652 7.204 -0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.961 6.166 0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.222 5.463 -1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.100 4.263 -1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 4.800 5.268 -2.383 1.00 0.00 H new ATOM 197 N ARG A 577 -1.014 7.718 -1.558 1.00 0.00 N ATOM 198 CA ARG A 577 -1.755 7.057 -2.626 1.00 0.00 C ATOM 199 C ARG A 577 -0.815 6.259 -3.521 1.00 0.00 C ATOM 200 O ARG A 577 0.400 6.455 -3.492 1.00 0.00 O ATOM 201 CB ARG A 577 -2.520 8.086 -3.459 1.00 0.00 C ATOM 202 CG ARG A 577 -3.489 8.927 -2.643 1.00 0.00 C ATOM 203 CD ARG A 577 -2.924 10.309 -2.352 1.00 0.00 C ATOM 204 NE ARG A 577 -3.720 11.367 -2.969 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.848 11.846 -2.450 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.319 11.364 -1.306 1.00 0.00 N ATOM 207 NH2 ARG A 577 -5.508 12.810 -3.076 1.00 0.00 N ATOM 0 H ARG A 577 -0.690 8.657 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.468 6.370 -2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.806 8.745 -3.953 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -3.072 7.569 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.431 9.025 -3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.711 8.419 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.886 10.466 -1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -1.899 10.366 -2.718 1.00 0.00 H new ATOM 0 HE ARG A 577 -3.392 11.762 -3.850 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.816 10.622 -0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.184 11.736 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -5.151 13.184 -3.955 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.373 13.177 -2.679 1.00 0.00 H new ATOM 221 N PHE A 578 -1.381 5.353 -4.311 1.00 0.00 N ATOM 222 CA PHE A 578 -0.585 4.524 -5.206 1.00 0.00 C ATOM 223 C PHE A 578 -1.206 4.462 -6.597 1.00 0.00 C ATOM 224 O PHE A 578 -2.374 4.804 -6.783 1.00 0.00 O ATOM 225 CB PHE A 578 -0.444 3.115 -4.630 1.00 0.00 C ATOM 226 CG PHE A 578 0.280 3.084 -3.315 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.322 3.569 -2.166 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.564 2.574 -3.231 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.345 3.545 -0.956 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.236 2.547 -2.025 1.00 0.00 C ATOM 231 CZ PHE A 578 1.626 3.033 -0.886 1.00 0.00 C ATOM 0 H PHE A 578 -2.385 5.175 -4.349 1.00 0.00 H new ATOM 0 HA PHE A 578 0.403 4.975 -5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.436 2.681 -4.502 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.088 2.488 -5.346 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.323 3.970 -2.216 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.046 2.193 -4.119 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.135 3.926 -0.066 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.238 2.146 -1.973 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.150 3.013 0.058 1.00 0.00 H new ATOM 241 N THR A 579 -0.414 4.025 -7.570 1.00 0.00 N ATOM 242 CA THR A 579 -0.880 3.918 -8.947 1.00 0.00 C ATOM 243 C THR A 579 -0.986 2.459 -9.385 1.00 0.00 C ATOM 244 O THR A 579 -1.623 2.153 -10.393 1.00 0.00 O ATOM 245 CB THR A 579 0.062 4.674 -9.885 1.00 0.00 C ATOM 246 OG1 THR A 579 0.338 5.969 -9.381 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.489 4.833 -11.286 1.00 0.00 C ATOM 0 H THR A 579 0.555 3.739 -7.430 1.00 0.00 H new ATOM 0 HA THR A 579 -1.874 4.363 -8.998 1.00 0.00 H new ATOM 0 HB THR A 579 0.967 4.069 -9.935 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.943 6.436 -9.994 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.229 5.378 -11.900 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.666 3.849 -11.721 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.427 5.386 -11.247 1.00 0.00 H new ATOM 255 N ARG A 580 -0.362 1.559 -8.627 1.00 0.00 N ATOM 256 CA ARG A 580 -0.398 0.139 -8.952 1.00 0.00 C ATOM 257 C ARG A 580 -0.854 -0.679 -7.751 1.00 0.00 C ATOM 258 O ARG A 580 -0.426 -0.437 -6.623 1.00 0.00 O ATOM 259 CB ARG A 580 0.981 -0.335 -9.413 1.00 0.00 C ATOM 260 CG ARG A 580 1.341 0.120 -10.818 1.00 0.00 C ATOM 261 CD ARG A 580 1.059 -0.966 -11.844 1.00 0.00 C ATOM 262 NE ARG A 580 1.355 -0.524 -13.205 1.00 0.00 N ATOM 263 CZ ARG A 580 1.409 -1.340 -14.255 1.00 0.00 C ATOM 264 NH1 ARG A 580 1.188 -2.640 -14.105 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.685 -0.856 -15.458 1.00 0.00 N ATOM 0 H ARG A 580 0.171 1.789 -7.788 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.113 -0.006 -9.762 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.734 0.033 -8.716 1.00 0.00 H new ATOM 0 HB3 ARG A 580 1.014 -1.424 -9.373 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.772 1.015 -11.069 1.00 0.00 H new ATOM 0 HG3 ARG A 580 2.396 0.392 -10.855 1.00 0.00 H new ATOM 0 HD2 ARG A 580 1.656 -1.848 -11.612 1.00 0.00 H new ATOM 0 HD3 ARG A 580 0.012 -1.263 -11.779 1.00 0.00 H new ATOM 0 HE ARG A 580 1.531 0.469 -13.359 1.00 0.00 H new ATOM 0 HH11 ARG A 580 0.976 -3.018 -13.182 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.231 -3.261 -14.913 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.856 0.142 -15.579 1.00 0.00 H new ATOM 0 HH22 ARG A 580 1.726 -1.482 -16.262 1.00 0.00 H new ATOM 279 N SER A 581 -1.723 -1.651 -8.001 1.00 0.00 N ATOM 280 CA SER A 581 -2.234 -2.506 -6.939 1.00 0.00 C ATOM 281 C SER A 581 -1.104 -3.308 -6.304 1.00 0.00 C ATOM 282 O SER A 581 -1.077 -3.506 -5.090 1.00 0.00 O ATOM 283 CB SER A 581 -3.302 -3.454 -7.487 1.00 0.00 C ATOM 284 OG SER A 581 -2.740 -4.388 -8.393 1.00 0.00 O ATOM 0 H SER A 581 -2.088 -1.866 -8.929 1.00 0.00 H new ATOM 0 HA SER A 581 -2.682 -1.870 -6.175 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.779 -3.984 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.080 -2.879 -7.989 1.00 0.00 H new ATOM 0 HG SER A 581 -3.443 -4.983 -8.727 1.00 0.00 H new ATOM 290 N ASP A 582 -0.175 -3.766 -7.136 1.00 0.00 N ATOM 291 CA ASP A 582 0.962 -4.550 -6.665 1.00 0.00 C ATOM 292 C ASP A 582 1.745 -3.806 -5.589 1.00 0.00 C ATOM 293 O ASP A 582 2.240 -4.414 -4.640 1.00 0.00 O ATOM 294 CB ASP A 582 1.885 -4.896 -7.834 1.00 0.00 C ATOM 295 CG ASP A 582 1.466 -6.168 -8.546 1.00 0.00 C ATOM 296 OD1 ASP A 582 1.800 -7.264 -8.049 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.804 -6.067 -9.600 1.00 0.00 O ATOM 0 H ASP A 582 -0.187 -3.607 -8.144 1.00 0.00 H new ATOM 0 HA ASP A 582 0.573 -5.469 -6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.891 -4.070 -8.545 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.905 -5.008 -7.467 1.00 0.00 H new ATOM 302 N GLU A 583 1.857 -2.489 -5.738 1.00 0.00 N ATOM 303 CA GLU A 583 2.586 -1.676 -4.769 1.00 0.00 C ATOM 304 C GLU A 583 2.044 -1.880 -3.373 1.00 0.00 C ATOM 305 O GLU A 583 2.781 -2.222 -2.456 1.00 0.00 O ATOM 306 CB GLU A 583 2.500 -0.194 -5.129 1.00 0.00 C ATOM 307 CG GLU A 583 3.759 0.584 -4.784 1.00 0.00 C ATOM 308 CD GLU A 583 5.002 -0.006 -5.419 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.632 -0.881 -4.789 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.347 0.407 -6.547 1.00 0.00 O ATOM 0 H GLU A 583 1.455 -1.965 -6.515 1.00 0.00 H new ATOM 0 HA GLU A 583 3.628 -1.993 -4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.303 -0.098 -6.197 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.652 0.251 -4.607 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.644 1.617 -5.111 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.884 0.605 -3.701 1.00 0.00 H new ATOM 317 N LEU A 584 0.753 -1.663 -3.218 1.00 0.00 N ATOM 318 CA LEU A 584 0.117 -1.814 -1.922 1.00 0.00 C ATOM 319 C LEU A 584 0.342 -3.205 -1.348 1.00 0.00 C ATOM 320 O LEU A 584 0.532 -3.357 -0.146 1.00 0.00 O ATOM 321 CB LEU A 584 -1.380 -1.516 -2.022 1.00 0.00 C ATOM 322 CG LEU A 584 -1.733 -0.206 -2.732 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.926 -0.401 -3.655 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.017 0.890 -1.715 1.00 0.00 C ATOM 0 H LEU A 584 0.124 -1.382 -3.970 1.00 0.00 H new ATOM 0 HA LEU A 584 0.576 -1.095 -1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.865 -2.339 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.798 -1.490 -1.016 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.879 0.098 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.161 0.541 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.686 -1.155 -4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.787 -0.729 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.266 1.814 -2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.854 0.592 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.134 1.049 -1.096 1.00 0.00 H new ATOM 336 N GLN A 585 0.339 -4.221 -2.201 1.00 0.00 N ATOM 337 CA GLN A 585 0.559 -5.580 -1.733 1.00 0.00 C ATOM 338 C GLN A 585 1.917 -5.682 -1.052 1.00 0.00 C ATOM 339 O GLN A 585 2.018 -6.088 0.105 1.00 0.00 O ATOM 340 CB GLN A 585 0.478 -6.577 -2.893 1.00 0.00 C ATOM 341 CG GLN A 585 -0.654 -6.298 -3.870 1.00 0.00 C ATOM 342 CD GLN A 585 -1.965 -5.975 -3.178 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.645 -6.863 -2.664 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.327 -4.697 -3.163 1.00 0.00 N ATOM 0 H GLN A 585 0.189 -4.131 -3.206 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.223 -5.826 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.423 -6.566 -3.435 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.355 -7.581 -2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.374 -5.464 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.793 -7.166 -4.514 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.733 -3.993 -3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.199 -4.419 -2.713 1.00 0.00 H new ATOM 353 N ARG A 586 2.958 -5.310 -1.787 1.00 0.00 N ATOM 354 CA ARG A 586 4.316 -5.355 -1.270 1.00 0.00 C ATOM 355 C ARG A 586 4.586 -4.257 -0.242 1.00 0.00 C ATOM 356 O ARG A 586 5.230 -4.506 0.778 1.00 0.00 O ATOM 357 CB ARG A 586 5.322 -5.263 -2.411 1.00 0.00 C ATOM 358 CG ARG A 586 5.342 -3.917 -3.119 1.00 0.00 C ATOM 359 CD ARG A 586 6.606 -3.743 -3.946 1.00 0.00 C ATOM 360 NE ARG A 586 7.753 -3.376 -3.119 1.00 0.00 N ATOM 361 CZ ARG A 586 8.865 -2.819 -3.596 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.985 -2.566 -4.894 1.00 0.00 N ATOM 363 NH2 ARG A 586 9.859 -2.515 -2.773 1.00 0.00 N ATOM 0 H ARG A 586 2.885 -4.973 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 586 4.431 -6.312 -0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.318 -5.470 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.099 -6.041 -3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.468 -3.831 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.274 -3.116 -2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.823 -4.670 -4.476 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.442 -2.974 -4.701 1.00 0.00 H new ATOM 0 HE ARG A 586 7.699 -3.557 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.223 -2.798 -5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.839 -2.139 -5.254 1.00 0.00 H new ATOM 0 HH21 ARG A 586 9.772 -2.708 -1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 586 10.711 -2.088 -3.138 1.00 0.00 H new ATOM 377 N HIS A 587 4.109 -3.040 -0.507 1.00 0.00 N ATOM 378 CA HIS A 587 4.333 -1.934 0.415 1.00 0.00 C ATOM 379 C HIS A 587 3.630 -2.215 1.735 1.00 0.00 C ATOM 380 O HIS A 587 4.241 -2.142 2.800 1.00 0.00 O ATOM 381 CB HIS A 587 3.873 -0.604 -0.205 1.00 0.00 C ATOM 382 CG HIS A 587 3.062 0.258 0.710 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.582 1.276 1.475 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.736 0.231 0.966 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.573 1.828 2.162 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.427 1.230 1.889 1.00 0.00 N ATOM 0 H HIS A 587 3.573 -2.800 -1.341 1.00 0.00 H new ATOM 0 HA HIS A 587 5.401 -1.842 0.612 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.751 -0.045 -0.527 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.286 -0.818 -1.098 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.561 1.560 1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.028 -0.455 0.526 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.682 2.654 2.849 1.00 0.00 H new ATOM 394 N LYS A 588 2.351 -2.572 1.660 1.00 0.00 N ATOM 395 CA LYS A 588 1.601 -2.901 2.861 1.00 0.00 C ATOM 396 C LYS A 588 2.231 -4.121 3.525 1.00 0.00 C ATOM 397 O LYS A 588 2.157 -4.296 4.741 1.00 0.00 O ATOM 398 CB LYS A 588 0.130 -3.181 2.541 1.00 0.00 C ATOM 399 CG LYS A 588 -0.635 -1.959 2.061 1.00 0.00 C ATOM 400 CD LYS A 588 -2.114 -2.058 2.404 1.00 0.00 C ATOM 401 CE LYS A 588 -2.992 -1.744 1.204 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.095 -2.902 0.273 1.00 0.00 N ATOM 0 H LYS A 588 1.821 -2.639 0.791 1.00 0.00 H new ATOM 0 HA LYS A 588 1.637 -2.047 3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.075 -3.956 1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.357 -3.577 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.214 -1.063 2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -0.517 -1.855 0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -2.337 -3.062 2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.346 -1.368 3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -3.988 -1.464 1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.585 -0.885 0.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -3.617 -2.616 -0.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.141 -3.218 0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.599 -3.681 0.742 1.00 0.00 H new ATOM 416 N ARG A 589 2.857 -4.962 2.697 1.00 0.00 N ATOM 417 CA ARG A 589 3.518 -6.175 3.165 1.00 0.00 C ATOM 418 C ARG A 589 4.418 -5.890 4.363 1.00 0.00 C ATOM 419 O ARG A 589 4.662 -6.768 5.191 1.00 0.00 O ATOM 420 CB ARG A 589 4.346 -6.792 2.036 1.00 0.00 C ATOM 421 CG ARG A 589 4.309 -8.312 2.015 1.00 0.00 C ATOM 422 CD ARG A 589 3.334 -8.833 0.971 1.00 0.00 C ATOM 423 NE ARG A 589 3.836 -10.031 0.303 1.00 0.00 N ATOM 424 CZ ARG A 589 4.917 -10.049 -0.473 1.00 0.00 C ATOM 425 NH1 ARG A 589 5.614 -8.938 -0.679 1.00 0.00 N ATOM 426 NH2 ARG A 589 5.304 -11.182 -1.044 1.00 0.00 N ATOM 0 H ARG A 589 2.918 -4.819 1.689 1.00 0.00 H new ATOM 0 HA ARG A 589 2.745 -6.877 3.477 1.00 0.00 H new ATOM 0 HB2 ARG A 589 3.981 -6.415 1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.381 -6.463 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.307 -8.698 1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.022 -8.683 2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 589 2.379 -9.056 1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.147 -8.056 0.230 1.00 0.00 H new ATOM 0 HE ARG A 589 3.328 -10.905 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 589 5.322 -8.064 -0.241 1.00 0.00 H new ATOM 0 HH12 ARG A 589 6.442 -8.958 -1.275 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.773 -12.039 -0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 589 6.132 -11.196 -1.639 1.00 0.00 H new ATOM 440 N THR A 590 4.916 -4.660 4.446 1.00 0.00 N ATOM 441 CA THR A 590 5.797 -4.269 5.541 1.00 0.00 C ATOM 442 C THR A 590 5.299 -3.005 6.235 1.00 0.00 C ATOM 443 O THR A 590 6.078 -2.286 6.860 1.00 0.00 O ATOM 444 CB THR A 590 7.219 -4.048 5.023 1.00 0.00 C ATOM 445 OG1 THR A 590 8.102 -3.755 6.092 1.00 0.00 O ATOM 446 CG2 THR A 590 7.322 -2.919 4.020 1.00 0.00 C ATOM 0 H THR A 590 4.725 -3.920 3.771 1.00 0.00 H new ATOM 0 HA THR A 590 5.798 -5.079 6.270 1.00 0.00 H new ATOM 0 HB THR A 590 7.494 -4.979 4.527 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.668 -3.134 6.714 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.357 -2.816 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.690 -3.138 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.994 -1.989 4.484 1.00 0.00 H new ATOM 454 N HIS A 591 4.002 -2.737 6.129 1.00 0.00 N ATOM 455 CA HIS A 591 3.421 -1.557 6.757 1.00 0.00 C ATOM 456 C HIS A 591 3.455 -1.682 8.278 1.00 0.00 C ATOM 457 O HIS A 591 3.536 -0.681 8.991 1.00 0.00 O ATOM 458 CB HIS A 591 1.984 -1.345 6.276 1.00 0.00 C ATOM 459 CG HIS A 591 1.710 0.057 5.832 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.212 1.173 6.463 1.00 0.00 N ATOM 461 CD2 HIS A 591 0.976 0.515 4.788 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.778 2.251 5.798 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.025 1.906 4.771 1.00 0.00 N ATOM 0 H HIS A 591 3.337 -3.317 5.617 1.00 0.00 H new ATOM 0 HA HIS A 591 4.017 -0.691 6.468 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.780 -2.027 5.450 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.297 -1.605 7.081 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.439 -0.101 4.082 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.014 3.270 6.067 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.572 2.530 4.103 1.00 0.00 H new