USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 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 91:sc= 0.538! USER MOD Set 1.2: A 574 CYS SG : rot 174:sc= 0.95 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -1.6 K(o=-0.17,f=-12!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -0.0584 K(o=-0.17,f=-11!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 68:sc= 0.854 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 585 GLN : amide:sc= -0.976 X(o=-0.98,f=-1.4) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -60:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.437 3.928 -8.128 1.00 0.00 N ATOM 28 CA PRO A 566 -8.130 3.585 -6.888 1.00 0.00 C ATOM 29 C PRO A 566 -7.276 2.739 -5.948 1.00 0.00 C ATOM 30 O PRO A 566 -7.746 1.745 -5.393 1.00 0.00 O ATOM 31 CB PRO A 566 -9.327 2.785 -7.389 1.00 0.00 C ATOM 32 CG PRO A 566 -8.827 2.092 -8.613 1.00 0.00 C ATOM 33 CD PRO A 566 -7.767 2.985 -9.215 1.00 0.00 C ATOM 0 HA PRO A 566 -8.390 4.467 -6.302 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.669 2.071 -6.640 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.171 3.435 -7.618 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.414 1.115 -8.363 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.638 1.923 -9.321 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.893 2.413 -9.527 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.138 3.507 -10.097 1.00 0.00 H new ATOM 41 N PHE A 567 -6.023 3.141 -5.768 1.00 0.00 N ATOM 42 CA PHE A 567 -5.106 2.423 -4.890 1.00 0.00 C ATOM 43 C PHE A 567 -4.437 3.384 -3.914 1.00 0.00 C ATOM 44 O PHE A 567 -3.572 4.169 -4.302 1.00 0.00 O ATOM 45 CB PHE A 567 -4.041 1.689 -5.709 1.00 0.00 C ATOM 46 CG PHE A 567 -4.575 1.041 -6.955 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.457 -0.024 -6.875 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.193 1.499 -8.205 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.948 -0.622 -8.020 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.681 0.905 -9.354 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.559 -0.157 -9.262 1.00 0.00 C ATOM 0 H PHE A 567 -5.618 3.961 -6.219 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.682 1.691 -4.324 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.258 2.395 -5.985 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.577 0.926 -5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.764 -0.391 -5.907 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.507 2.329 -8.283 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.635 -1.452 -7.944 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.376 1.271 -10.323 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.941 -0.623 -10.158 1.00 0.00 H new ATOM 61 N MET A 568 -4.841 3.324 -2.650 1.00 0.00 N ATOM 62 CA MET A 568 -4.274 4.198 -1.629 1.00 0.00 C ATOM 63 C MET A 568 -4.231 3.506 -0.271 1.00 0.00 C ATOM 64 O MET A 568 -5.255 3.362 0.397 1.00 0.00 O ATOM 65 CB MET A 568 -5.084 5.492 -1.529 1.00 0.00 C ATOM 66 CG MET A 568 -6.588 5.271 -1.527 1.00 0.00 C ATOM 67 SD MET A 568 -7.515 6.817 -1.565 1.00 0.00 S ATOM 68 CE MET A 568 -9.178 6.224 -1.264 1.00 0.00 C ATOM 0 H MET A 568 -5.556 2.682 -2.308 1.00 0.00 H new ATOM 0 HA MET A 568 -3.252 4.436 -1.923 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.801 6.018 -0.617 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.822 6.140 -2.365 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.864 4.665 -2.390 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.867 4.706 -0.638 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.869 7.067 -1.258 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.463 5.526 -2.051 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.215 5.718 -0.299 1.00 0.00 H new ATOM 78 N CYS A 569 -3.037 3.085 0.136 1.00 0.00 N ATOM 79 CA CYS A 569 -2.859 2.415 1.416 1.00 0.00 C ATOM 80 C CYS A 569 -2.998 3.403 2.562 1.00 0.00 C ATOM 81 O CYS A 569 -2.063 4.138 2.877 1.00 0.00 O ATOM 82 CB CYS A 569 -1.489 1.740 1.482 1.00 0.00 C ATOM 83 SG CYS A 569 -0.902 1.372 3.149 1.00 0.00 S ATOM 0 H CYS A 569 -2.179 3.197 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.635 1.655 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.530 0.811 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.759 2.383 0.989 1.00 0.00 H new ATOM 0 HG CYS A 569 -1.280 0.175 3.488 1.00 0.00 H new ATOM 88 N THR A 570 -4.160 3.408 3.189 1.00 0.00 N ATOM 89 CA THR A 570 -4.410 4.295 4.310 1.00 0.00 C ATOM 90 C THR A 570 -5.016 3.525 5.474 1.00 0.00 C ATOM 91 O THR A 570 -6.041 3.934 6.022 1.00 0.00 O ATOM 92 CB THR A 570 -5.341 5.435 3.889 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.674 4.972 3.759 1.00 0.00 O ATOM 94 CG2 THR A 570 -4.948 6.075 2.575 1.00 0.00 C ATOM 0 H THR A 570 -4.946 2.807 2.941 1.00 0.00 H new ATOM 0 HA THR A 570 -3.459 4.720 4.632 1.00 0.00 H new ATOM 0 HB THR A 570 -5.257 6.182 4.678 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.023 4.729 4.642 1.00 0.00 H new ATOM 0 HG21 THR A 570 -5.649 6.875 2.336 1.00 0.00 H new ATOM 0 HG22 THR A 570 -3.942 6.487 2.657 1.00 0.00 H new ATOM 0 HG23 THR A 570 -4.970 5.325 1.784 1.00 0.00 H new ATOM 102 N TRP A 571 -4.396 2.396 5.846 1.00 0.00 N ATOM 103 CA TRP A 571 -4.931 1.583 6.955 1.00 0.00 C ATOM 104 C TRP A 571 -5.436 2.475 8.098 1.00 0.00 C ATOM 105 O TRP A 571 -6.618 2.815 8.151 1.00 0.00 O ATOM 106 CB TRP A 571 -3.911 0.575 7.518 1.00 0.00 C ATOM 107 CG TRP A 571 -2.879 0.092 6.552 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.542 0.357 6.599 1.00 0.00 C ATOM 109 CD2 TRP A 571 -3.082 -0.762 5.421 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.901 -0.274 5.566 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.824 -0.963 4.826 1.00 0.00 C ATOM 112 CE3 TRP A 571 -4.201 -1.373 4.848 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.651 -1.746 3.693 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -4.028 -2.153 3.719 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.759 -2.332 3.152 1.00 0.00 C ATOM 0 H TRP A 571 -3.548 2.030 5.412 1.00 0.00 H new ATOM 0 HA TRP A 571 -5.758 1.015 6.529 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -3.402 1.035 8.365 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -4.455 -0.288 7.903 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -1.059 0.974 7.342 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.101 -0.237 5.379 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -5.182 -1.239 5.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.674 -1.887 3.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.884 -2.632 3.267 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.655 -2.946 2.269 1.00 0.00 H new ATOM 126 N SER A 572 -4.537 2.854 9.007 1.00 0.00 N ATOM 127 CA SER A 572 -4.899 3.704 10.134 1.00 0.00 C ATOM 128 C SER A 572 -4.432 5.139 9.908 1.00 0.00 C ATOM 129 O SER A 572 -5.187 6.089 10.114 1.00 0.00 O ATOM 130 CB SER A 572 -4.294 3.156 11.427 1.00 0.00 C ATOM 131 OG SER A 572 -5.203 2.295 12.091 1.00 0.00 O ATOM 0 H SER A 572 -3.554 2.584 8.982 1.00 0.00 H new ATOM 0 HA SER A 572 -5.986 3.705 10.221 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.375 2.615 11.201 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.024 3.982 12.085 1.00 0.00 H new ATOM 0 HG SER A 572 -4.792 1.957 12.914 1.00 0.00 H new ATOM 137 N TYR A 573 -3.179 5.286 9.489 1.00 0.00 N ATOM 138 CA TYR A 573 -2.605 6.603 9.241 1.00 0.00 C ATOM 139 C TYR A 573 -1.328 6.496 8.408 1.00 0.00 C ATOM 140 O TYR A 573 -0.251 6.901 8.847 1.00 0.00 O ATOM 141 CB TYR A 573 -2.307 7.305 10.568 1.00 0.00 C ATOM 142 CG TYR A 573 -2.396 8.812 10.492 1.00 0.00 C ATOM 143 CD1 TYR A 573 -1.406 9.555 9.861 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.470 9.493 11.052 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.483 10.933 9.791 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.554 10.870 10.986 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.559 11.585 10.354 1.00 0.00 C ATOM 148 OH TYR A 573 -2.639 12.958 10.287 1.00 0.00 O ATOM 0 H TYR A 573 -2.542 4.509 9.314 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.331 7.190 8.679 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.006 6.946 11.324 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.307 7.025 10.900 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -0.562 9.047 9.418 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.252 8.936 11.547 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.704 11.496 9.298 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -4.395 11.384 11.427 1.00 0.00 H new ATOM 0 HH TYR A 573 -3.459 13.260 10.731 1.00 0.00 H new ATOM 158 N CYS A 574 -1.457 5.951 7.203 1.00 0.00 N ATOM 159 CA CYS A 574 -0.315 5.794 6.308 1.00 0.00 C ATOM 160 C CYS A 574 -0.070 7.077 5.519 1.00 0.00 C ATOM 161 O CYS A 574 1.055 7.572 5.453 1.00 0.00 O ATOM 162 CB CYS A 574 -0.550 4.620 5.351 1.00 0.00 C ATOM 163 SG CYS A 574 0.685 4.460 4.035 1.00 0.00 S ATOM 0 H CYS A 574 -2.340 5.611 6.823 1.00 0.00 H new ATOM 0 HA CYS A 574 0.569 5.586 6.910 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.568 3.696 5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.534 4.731 4.896 1.00 0.00 H new ATOM 0 HG CYS A 574 0.464 3.369 3.363 1.00 0.00 H new ATOM 168 N GLY A 575 -1.131 7.608 4.921 1.00 0.00 N ATOM 169 CA GLY A 575 -1.011 8.827 4.144 1.00 0.00 C ATOM 170 C GLY A 575 -0.103 8.660 2.942 1.00 0.00 C ATOM 171 O GLY A 575 0.973 9.256 2.880 1.00 0.00 O ATOM 0 H GLY A 575 -2.072 7.216 4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.000 9.139 3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.624 9.623 4.780 1.00 0.00 H new ATOM 175 N LYS A 576 -0.537 7.848 1.984 1.00 0.00 N ATOM 176 CA LYS A 576 0.241 7.605 0.778 1.00 0.00 C ATOM 177 C LYS A 576 -0.605 6.916 -0.286 1.00 0.00 C ATOM 178 O LYS A 576 -1.157 5.840 -0.055 1.00 0.00 O ATOM 179 CB LYS A 576 1.472 6.755 1.100 1.00 0.00 C ATOM 180 CG LYS A 576 2.688 7.104 0.259 1.00 0.00 C ATOM 181 CD LYS A 576 3.861 6.188 0.567 1.00 0.00 C ATOM 182 CE LYS A 576 5.188 6.912 0.413 1.00 0.00 C ATOM 183 NZ LYS A 576 6.188 6.461 1.419 1.00 0.00 N ATOM 0 H LYS A 576 -1.425 7.347 2.021 1.00 0.00 H new ATOM 0 HA LYS A 576 0.568 8.569 0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.722 6.877 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.227 5.704 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.434 7.028 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.975 8.139 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.769 5.807 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.836 5.326 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.580 6.742 -0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.030 7.986 0.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.079 6.979 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.826 6.647 2.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.359 5.441 1.305 1.00 0.00 H new ATOM 197 N ARG A 577 -0.705 7.544 -1.453 1.00 0.00 N ATOM 198 CA ARG A 577 -1.486 6.992 -2.553 1.00 0.00 C ATOM 199 C ARG A 577 -0.627 6.092 -3.435 1.00 0.00 C ATOM 200 O ARG A 577 0.601 6.135 -3.374 1.00 0.00 O ATOM 201 CB ARG A 577 -2.094 8.119 -3.390 1.00 0.00 C ATOM 202 CG ARG A 577 -3.514 8.475 -2.984 1.00 0.00 C ATOM 203 CD ARG A 577 -3.768 9.969 -3.100 1.00 0.00 C ATOM 204 NE ARG A 577 -5.043 10.355 -2.502 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.666 11.502 -2.760 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.134 12.379 -3.603 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.824 11.774 -2.174 1.00 0.00 N ATOM 0 H ARG A 577 -0.255 8.435 -1.661 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.290 6.390 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.466 9.006 -3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.087 7.826 -4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.220 7.935 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.692 8.153 -1.958 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.959 10.513 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.758 10.258 -4.151 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.482 9.707 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.243 12.175 -4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -5.616 13.257 -3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.237 11.104 -1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.302 12.653 -2.372 1.00 0.00 H new ATOM 221 N PHE A 578 -1.284 5.277 -4.251 1.00 0.00 N ATOM 222 CA PHE A 578 -0.586 4.363 -5.145 1.00 0.00 C ATOM 223 C PHE A 578 -1.249 4.332 -6.517 1.00 0.00 C ATOM 224 O PHE A 578 -2.390 4.766 -6.677 1.00 0.00 O ATOM 225 CB PHE A 578 -0.560 2.957 -4.547 1.00 0.00 C ATOM 226 CG PHE A 578 0.503 2.770 -3.503 1.00 0.00 C ATOM 227 CD1 PHE A 578 1.843 2.788 -3.852 1.00 0.00 C ATOM 228 CD2 PHE A 578 0.163 2.577 -2.173 1.00 0.00 C ATOM 229 CE1 PHE A 578 2.825 2.617 -2.895 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.141 2.405 -1.212 1.00 0.00 C ATOM 231 CZ PHE A 578 2.474 2.425 -1.574 1.00 0.00 C ATOM 0 H PHE A 578 -2.301 5.231 -4.312 1.00 0.00 H new ATOM 0 HA PHE A 578 0.437 4.720 -5.265 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.533 2.740 -4.106 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.404 2.233 -5.347 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.124 2.937 -4.884 1.00 0.00 H new ATOM 0 HD2 PHE A 578 -0.878 2.561 -1.885 1.00 0.00 H new ATOM 0 HE1 PHE A 578 3.866 2.634 -3.180 1.00 0.00 H new ATOM 0 HE2 PHE A 578 0.864 2.255 -0.179 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.240 2.291 -0.825 1.00 0.00 H new ATOM 241 N THR A 579 -0.528 3.815 -7.505 1.00 0.00 N ATOM 242 CA THR A 579 -1.046 3.725 -8.865 1.00 0.00 C ATOM 243 C THR A 579 -1.227 2.270 -9.295 1.00 0.00 C ATOM 244 O THR A 579 -1.821 1.995 -10.338 1.00 0.00 O ATOM 245 CB THR A 579 -0.108 4.442 -9.838 1.00 0.00 C ATOM 246 OG1 THR A 579 0.283 5.701 -9.321 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.723 4.676 -11.200 1.00 0.00 C ATOM 0 H THR A 579 0.418 3.451 -7.390 1.00 0.00 H new ATOM 0 HA THR A 579 -2.022 4.210 -8.883 1.00 0.00 H new ATOM 0 HB THR A 579 0.749 3.779 -9.954 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.884 6.143 -9.956 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.005 5.188 -11.840 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.990 3.719 -11.648 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.618 5.290 -11.095 1.00 0.00 H new ATOM 255 N ARG A 580 -0.715 1.339 -8.492 1.00 0.00 N ATOM 256 CA ARG A 580 -0.829 -0.080 -8.804 1.00 0.00 C ATOM 257 C ARG A 580 -1.156 -0.888 -7.554 1.00 0.00 C ATOM 258 O ARG A 580 -0.586 -0.659 -6.488 1.00 0.00 O ATOM 259 CB ARG A 580 0.470 -0.592 -9.428 1.00 0.00 C ATOM 260 CG ARG A 580 0.904 0.188 -10.659 1.00 0.00 C ATOM 261 CD ARG A 580 -0.053 -0.024 -11.821 1.00 0.00 C ATOM 262 NE ARG A 580 0.654 -0.178 -13.091 1.00 0.00 N ATOM 263 CZ ARG A 580 1.226 -1.312 -13.489 1.00 0.00 C ATOM 264 NH1 ARG A 580 1.183 -2.392 -12.719 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.845 -1.366 -14.660 1.00 0.00 N ATOM 0 H ARG A 580 -0.219 1.543 -7.624 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.643 -0.204 -9.519 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.263 -0.548 -8.682 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.345 -1.640 -9.698 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.956 1.250 -10.418 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.907 -0.122 -10.952 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.660 -0.910 -11.634 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.737 0.822 -11.887 1.00 0.00 H new ATOM 0 HE ARG A 580 0.712 0.631 -13.709 1.00 0.00 H new ATOM 0 HH11 ARG A 580 0.710 -2.356 -11.816 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.623 -3.258 -13.030 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.883 -0.539 -15.256 1.00 0.00 H new ATOM 0 HH22 ARG A 580 2.284 -2.235 -14.965 1.00 0.00 H new ATOM 279 N SER A 581 -2.076 -1.837 -7.693 1.00 0.00 N ATOM 280 CA SER A 581 -2.475 -2.682 -6.575 1.00 0.00 C ATOM 281 C SER A 581 -1.284 -3.468 -6.040 1.00 0.00 C ATOM 282 O SER A 581 -1.136 -3.648 -4.832 1.00 0.00 O ATOM 283 CB SER A 581 -3.584 -3.644 -7.006 1.00 0.00 C ATOM 284 OG SER A 581 -4.243 -4.200 -5.881 1.00 0.00 O ATOM 0 H SER A 581 -2.559 -2.040 -8.569 1.00 0.00 H new ATOM 0 HA SER A 581 -2.852 -2.039 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.305 -3.116 -7.630 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.160 -4.443 -7.615 1.00 0.00 H new ATOM 0 HG SER A 581 -4.948 -4.810 -6.183 1.00 0.00 H new ATOM 290 N ASP A 582 -0.435 -3.935 -6.950 1.00 0.00 N ATOM 291 CA ASP A 582 0.748 -4.704 -6.575 1.00 0.00 C ATOM 292 C ASP A 582 1.596 -3.951 -5.556 1.00 0.00 C ATOM 293 O ASP A 582 2.186 -4.554 -4.660 1.00 0.00 O ATOM 294 CB ASP A 582 1.586 -5.017 -7.813 1.00 0.00 C ATOM 295 CG ASP A 582 1.169 -6.312 -8.483 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.012 -6.737 -8.283 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.998 -6.900 -9.209 1.00 0.00 O ATOM 0 H ASP A 582 -0.544 -3.794 -7.954 1.00 0.00 H new ATOM 0 HA ASP A 582 0.412 -5.635 -6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.496 -4.197 -8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.637 -5.080 -7.530 1.00 0.00 H new ATOM 302 N GLU A 583 1.653 -2.630 -5.697 1.00 0.00 N ATOM 303 CA GLU A 583 2.431 -1.800 -4.785 1.00 0.00 C ATOM 304 C GLU A 583 2.013 -2.028 -3.351 1.00 0.00 C ATOM 305 O GLU A 583 2.833 -2.367 -2.507 1.00 0.00 O ATOM 306 CB GLU A 583 2.269 -0.322 -5.136 1.00 0.00 C ATOM 307 CG GLU A 583 3.537 0.492 -4.929 1.00 0.00 C ATOM 308 CD GLU A 583 4.733 -0.093 -5.654 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.706 -0.140 -6.902 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.697 -0.503 -4.974 1.00 0.00 O ATOM 0 H GLU A 583 1.171 -2.113 -6.432 1.00 0.00 H new ATOM 0 HA GLU A 583 3.478 -2.083 -4.892 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.957 -0.236 -6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.470 0.103 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.370 1.512 -5.276 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.756 0.550 -3.863 1.00 0.00 H new ATOM 317 N LEU A 584 0.737 -1.841 -3.079 1.00 0.00 N ATOM 318 CA LEU A 584 0.226 -2.023 -1.731 1.00 0.00 C ATOM 319 C LEU A 584 0.528 -3.419 -1.209 1.00 0.00 C ATOM 320 O LEU A 584 0.764 -3.599 -0.020 1.00 0.00 O ATOM 321 CB LEU A 584 -1.279 -1.750 -1.681 1.00 0.00 C ATOM 322 CG LEU A 584 -1.723 -0.448 -2.353 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.235 -0.721 -3.759 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.792 0.245 -1.521 1.00 0.00 C ATOM 0 H LEU A 584 0.037 -1.565 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 584 0.732 -1.305 -1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.800 -2.582 -2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.595 -1.729 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.860 0.214 -2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.546 0.216 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.441 -1.173 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.085 -1.402 -3.711 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.095 1.168 -2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.656 -0.412 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.392 0.476 -0.534 1.00 0.00 H new ATOM 336 N GLN A 585 0.536 -4.405 -2.095 1.00 0.00 N ATOM 337 CA GLN A 585 0.828 -5.770 -1.687 1.00 0.00 C ATOM 338 C GLN A 585 2.233 -5.851 -1.103 1.00 0.00 C ATOM 339 O GLN A 585 2.425 -6.280 0.033 1.00 0.00 O ATOM 340 CB GLN A 585 0.692 -6.721 -2.880 1.00 0.00 C ATOM 341 CG GLN A 585 -0.707 -7.302 -3.059 1.00 0.00 C ATOM 342 CD GLN A 585 -1.802 -6.428 -2.471 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.526 -6.846 -1.567 1.00 0.00 O ATOM 344 NE2 GLN A 585 -1.927 -5.209 -2.983 1.00 0.00 N ATOM 0 H GLN A 585 0.346 -4.287 -3.090 1.00 0.00 H new ATOM 0 HA GLN A 585 0.112 -6.069 -0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.971 -6.188 -3.789 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.401 -7.540 -2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.899 -7.447 -4.122 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.747 -8.286 -2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.305 -4.904 -3.732 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.645 -4.578 -2.628 1.00 0.00 H new ATOM 353 N ARG A 586 3.213 -5.434 -1.892 1.00 0.00 N ATOM 354 CA ARG A 586 4.600 -5.449 -1.459 1.00 0.00 C ATOM 355 C ARG A 586 4.907 -4.327 -0.469 1.00 0.00 C ATOM 356 O ARG A 586 5.640 -4.529 0.498 1.00 0.00 O ATOM 357 CB ARG A 586 5.532 -5.352 -2.657 1.00 0.00 C ATOM 358 CG ARG A 586 5.490 -4.006 -3.363 1.00 0.00 C ATOM 359 CD ARG A 586 6.533 -3.920 -4.466 1.00 0.00 C ATOM 360 NE ARG A 586 5.923 -3.886 -5.794 1.00 0.00 N ATOM 361 CZ ARG A 586 6.604 -4.048 -6.926 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.915 -4.257 -6.896 1.00 0.00 N ATOM 363 NH2 ARG A 586 5.974 -4.002 -8.091 1.00 0.00 N ATOM 0 H ARG A 586 3.071 -5.080 -2.838 1.00 0.00 H new ATOM 0 HA ARG A 586 4.765 -6.397 -0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.553 -5.547 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.273 -6.134 -3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.498 -3.847 -3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.659 -3.209 -2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.140 -3.026 -4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 586 7.205 -4.776 -4.397 1.00 0.00 H new ATOM 0 HE ARG A 586 4.917 -3.729 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.405 -4.294 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.432 -4.381 -7.767 1.00 0.00 H new ATOM 0 HH21 ARG A 586 4.967 -3.842 -8.120 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.496 -4.126 -8.958 1.00 0.00 H new ATOM 377 N HIS A 587 4.361 -3.137 -0.719 1.00 0.00 N ATOM 378 CA HIS A 587 4.608 -2.001 0.157 1.00 0.00 C ATOM 379 C HIS A 587 4.033 -2.278 1.540 1.00 0.00 C ATOM 380 O HIS A 587 4.700 -2.055 2.550 1.00 0.00 O ATOM 381 CB HIS A 587 4.042 -0.710 -0.456 1.00 0.00 C ATOM 382 CG HIS A 587 3.386 0.210 0.521 1.00 0.00 C ATOM 383 ND1 HIS A 587 4.030 1.241 1.166 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.104 0.240 0.944 1.00 0.00 C ATOM 385 CE1 HIS A 587 3.134 1.856 1.949 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.945 1.288 1.852 1.00 0.00 N ATOM 0 H HIS A 587 3.752 -2.939 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 587 5.683 -1.857 0.266 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.851 -0.174 -0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.318 -0.977 -1.226 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.325 -0.439 0.630 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.355 2.706 2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 587 1.090 1.559 2.339 1.00 0.00 H new ATOM 394 N LYS A 588 2.811 -2.805 1.587 1.00 0.00 N ATOM 395 CA LYS A 588 2.201 -3.146 2.863 1.00 0.00 C ATOM 396 C LYS A 588 3.053 -4.212 3.543 1.00 0.00 C ATOM 397 O LYS A 588 3.156 -4.271 4.769 1.00 0.00 O ATOM 398 CB LYS A 588 0.769 -3.663 2.679 1.00 0.00 C ATOM 399 CG LYS A 588 0.679 -5.120 2.249 1.00 0.00 C ATOM 400 CD LYS A 588 -0.765 -5.567 2.091 1.00 0.00 C ATOM 401 CE LYS A 588 -0.858 -7.051 1.777 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.230 -7.583 2.002 1.00 0.00 N ATOM 0 H LYS A 588 2.234 -3.001 0.769 1.00 0.00 H new ATOM 0 HA LYS A 588 2.151 -2.249 3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.227 -3.539 3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.265 -3.045 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.208 -5.255 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.177 -5.749 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.315 -5.353 3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.239 -4.995 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.569 -7.221 0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.150 -7.598 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.250 -8.598 1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.497 -7.444 2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.903 -7.079 1.390 1.00 0.00 H new ATOM 416 N ARG A 589 3.665 -5.052 2.707 1.00 0.00 N ATOM 417 CA ARG A 589 4.526 -6.135 3.165 1.00 0.00 C ATOM 418 C ARG A 589 5.546 -5.642 4.188 1.00 0.00 C ATOM 419 O ARG A 589 6.011 -6.407 5.033 1.00 0.00 O ATOM 420 CB ARG A 589 5.249 -6.768 1.975 1.00 0.00 C ATOM 421 CG ARG A 589 5.314 -8.285 2.041 1.00 0.00 C ATOM 422 CD ARG A 589 3.943 -8.910 1.842 1.00 0.00 C ATOM 423 NE ARG A 589 4.030 -10.241 1.247 1.00 0.00 N ATOM 424 CZ ARG A 589 3.016 -10.850 0.636 1.00 0.00 C ATOM 425 NH1 ARG A 589 1.835 -10.251 0.540 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.182 -12.060 0.121 1.00 0.00 N ATOM 0 H ARG A 589 3.575 -4.998 1.692 1.00 0.00 H new ATOM 0 HA ARG A 589 3.896 -6.882 3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.744 -6.474 1.055 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.263 -6.371 1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.998 -8.655 1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.718 -8.591 3.006 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.431 -8.975 2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.340 -8.266 1.202 1.00 0.00 H new ATOM 0 HE ARG A 589 4.921 -10.734 1.303 1.00 0.00 H new ATOM 0 HH11 ARG A 589 1.702 -9.320 0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 589 1.061 -10.722 0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.087 -12.525 0.193 1.00 0.00 H new ATOM 0 HH22 ARG A 589 2.405 -12.526 -0.347 1.00 0.00 H new ATOM 440 N THR A 590 5.895 -4.362 4.102 1.00 0.00 N ATOM 441 CA THR A 590 6.866 -3.774 5.019 1.00 0.00 C ATOM 442 C THR A 590 6.283 -2.553 5.722 1.00 0.00 C ATOM 443 O THR A 590 6.943 -1.521 5.850 1.00 0.00 O ATOM 444 CB THR A 590 8.138 -3.384 4.265 1.00 0.00 C ATOM 445 OG1 THR A 590 9.028 -2.680 5.113 1.00 0.00 O ATOM 446 CG2 THR A 590 7.874 -2.515 3.054 1.00 0.00 C ATOM 0 H THR A 590 5.521 -3.714 3.409 1.00 0.00 H new ATOM 0 HA THR A 590 7.113 -4.520 5.774 1.00 0.00 H new ATOM 0 HB THR A 590 8.574 -4.325 3.929 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.592 -1.866 5.441 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.818 -2.275 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.230 -3.050 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.383 -1.594 3.367 1.00 0.00 H new ATOM 454 N HIS A 591 5.041 -2.677 6.177 1.00 0.00 N ATOM 455 CA HIS A 591 4.370 -1.583 6.866 1.00 0.00 C ATOM 456 C HIS A 591 4.295 -1.842 8.368 1.00 0.00 C ATOM 457 O HIS A 591 4.981 -1.190 9.155 1.00 0.00 O ATOM 458 CB HIS A 591 2.964 -1.384 6.300 1.00 0.00 C ATOM 459 CG HIS A 591 2.616 0.051 6.065 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.588 1.007 7.056 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.277 0.690 4.918 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.238 2.171 6.493 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.038 2.033 5.197 1.00 0.00 N ATOM 0 H HIS A 591 4.480 -3.523 6.081 1.00 0.00 H new ATOM 0 HA HIS A 591 4.953 -0.676 6.704 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.878 -1.930 5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.239 -1.818 6.988 1.00 0.00 H new ATOM 0 HD2 HIS A 591 2.204 0.230 3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.133 3.102 7.031 1.00 0.00 H new ATOM 0 HE2 HIS A 591 1.765 2.760 4.536 1.00 0.00 H new