USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 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 36:sc= 0.212 USER MOD Set 1.2: A 574 CYS SG : rot 124:sc= 0.789 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -4.23! C(o=-6.1!,f=-16!) USER MOD Set 1.4: A 591 HIS : no HE2:sc= -2.89 K(o=-6.1,f=-19!) USER MOD Single : A 568 MET CE :methyl -122:sc= -0.0273 (180deg=-1.19) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.00993 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= -0.111 USER MOD Single : A 585 GLN : amide:sc= -0.0846 X(o=-0.085,f=-0.55) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 53:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.502 2.890 -8.284 1.00 0.00 N ATOM 28 CA PRO A 566 -8.044 2.413 -7.012 1.00 0.00 C ATOM 29 C PRO A 566 -6.966 1.851 -6.089 1.00 0.00 C ATOM 30 O PRO A 566 -7.125 0.770 -5.520 1.00 0.00 O ATOM 31 CB PRO A 566 -8.999 1.309 -7.453 1.00 0.00 C ATOM 32 CG PRO A 566 -8.369 0.739 -8.678 1.00 0.00 C ATOM 33 CD PRO A 566 -7.622 1.870 -9.345 1.00 0.00 C ATOM 0 HA PRO A 566 -8.513 3.210 -6.435 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.116 0.552 -6.678 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.992 1.704 -7.665 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -7.691 -0.075 -8.422 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.125 0.326 -9.346 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.644 1.547 -9.702 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.166 2.254 -10.208 1.00 0.00 H new ATOM 41 N PHE A 567 -5.871 2.589 -5.945 1.00 0.00 N ATOM 42 CA PHE A 567 -4.768 2.164 -5.092 1.00 0.00 C ATOM 43 C PHE A 567 -4.367 3.279 -4.132 1.00 0.00 C ATOM 44 O PHE A 567 -3.663 4.213 -4.513 1.00 0.00 O ATOM 45 CB PHE A 567 -3.567 1.757 -5.948 1.00 0.00 C ATOM 46 CG PHE A 567 -3.929 0.872 -7.106 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.475 -0.383 -6.892 1.00 0.00 C ATOM 48 CD2 PHE A 567 -3.725 1.297 -8.409 1.00 0.00 C ATOM 49 CE1 PHE A 567 -4.810 -1.199 -7.956 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.058 0.486 -9.477 1.00 0.00 C ATOM 51 CZ PHE A 567 -4.602 -0.764 -9.251 1.00 0.00 C ATOM 0 H PHE A 567 -5.724 3.486 -6.409 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.098 1.305 -4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.079 2.655 -6.326 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -2.841 1.241 -5.320 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.641 -0.728 -5.882 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.301 2.273 -8.592 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.234 -2.176 -7.775 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -3.893 0.829 -10.488 1.00 0.00 H new ATOM 0 HZ PHE A 567 -4.864 -1.399 -10.084 1.00 0.00 H new ATOM 61 N MET A 568 -4.822 3.181 -2.887 1.00 0.00 N ATOM 62 CA MET A 568 -4.506 4.190 -1.883 1.00 0.00 C ATOM 63 C MET A 568 -4.395 3.577 -0.490 1.00 0.00 C ATOM 64 O MET A 568 -5.397 3.405 0.203 1.00 0.00 O ATOM 65 CB MET A 568 -5.572 5.287 -1.884 1.00 0.00 C ATOM 66 CG MET A 568 -5.193 6.505 -1.056 1.00 0.00 C ATOM 67 SD MET A 568 -6.357 7.868 -1.253 1.00 0.00 S ATOM 68 CE MET A 568 -5.560 9.137 -0.272 1.00 0.00 C ATOM 0 H MET A 568 -5.408 2.417 -2.551 1.00 0.00 H new ATOM 0 HA MET A 568 -3.539 4.623 -2.140 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.758 5.600 -2.911 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.506 4.875 -1.502 1.00 0.00 H new ATOM 0 HG2 MET A 568 -5.144 6.223 -0.004 1.00 0.00 H new ATOM 0 HG3 MET A 568 -4.196 6.839 -1.344 1.00 0.00 H new ATOM 0 HE1 MET A 568 -6.238 9.469 0.514 1.00 0.00 H new ATOM 0 HE2 MET A 568 -4.653 8.733 0.178 1.00 0.00 H new ATOM 0 HE3 MET A 568 -5.303 9.982 -0.910 1.00 0.00 H new ATOM 78 N CYS A 569 -3.170 3.260 -0.081 1.00 0.00 N ATOM 79 CA CYS A 569 -2.931 2.681 1.233 1.00 0.00 C ATOM 80 C CYS A 569 -3.004 3.761 2.304 1.00 0.00 C ATOM 81 O CYS A 569 -1.980 4.282 2.747 1.00 0.00 O ATOM 82 CB CYS A 569 -1.568 1.987 1.274 1.00 0.00 C ATOM 83 SG CYS A 569 -1.066 1.417 2.916 1.00 0.00 S ATOM 0 H CYS A 569 -2.329 3.395 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.703 1.937 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.589 1.133 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.812 2.675 0.895 1.00 0.00 H new ATOM 0 HG CYS A 569 -2.110 0.999 3.568 1.00 0.00 H new ATOM 88 N THR A 570 -4.220 4.099 2.707 1.00 0.00 N ATOM 89 CA THR A 570 -4.431 5.126 3.715 1.00 0.00 C ATOM 90 C THR A 570 -4.049 4.635 5.108 1.00 0.00 C ATOM 91 O THR A 570 -3.748 5.442 5.987 1.00 0.00 O ATOM 92 CB THR A 570 -5.892 5.579 3.708 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.763 4.462 3.756 1.00 0.00 O ATOM 94 CG2 THR A 570 -6.260 6.396 2.489 1.00 0.00 C ATOM 0 H THR A 570 -5.077 3.676 2.350 1.00 0.00 H new ATOM 0 HA THR A 570 -3.786 5.969 3.467 1.00 0.00 H new ATOM 0 HB THR A 570 -6.004 6.206 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.693 4.772 3.752 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.309 6.685 2.548 1.00 0.00 H new ATOM 0 HG22 THR A 570 -5.639 7.291 2.450 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.097 5.802 1.590 1.00 0.00 H new ATOM 102 N TRP A 571 -4.058 3.313 5.308 1.00 0.00 N ATOM 103 CA TRP A 571 -3.712 2.728 6.606 1.00 0.00 C ATOM 104 C TRP A 571 -4.277 3.552 7.767 1.00 0.00 C ATOM 105 O TRP A 571 -5.176 4.373 7.578 1.00 0.00 O ATOM 106 CB TRP A 571 -2.192 2.602 6.737 1.00 0.00 C ATOM 107 CG TRP A 571 -1.736 1.181 6.777 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.818 0.626 7.621 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.190 0.131 5.927 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.675 -0.713 7.342 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.507 -1.038 6.302 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.112 0.071 4.881 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.720 -2.256 5.663 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.321 -1.134 4.249 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.629 -2.281 4.641 1.00 0.00 C ATOM 0 H TRP A 571 -4.300 2.630 4.590 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.162 1.736 6.655 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.715 3.109 5.898 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.866 3.110 7.644 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.283 1.159 8.393 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.052 -1.358 7.829 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.652 0.954 4.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.188 -3.147 5.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.031 -1.193 3.438 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.816 -3.211 4.125 1.00 0.00 H new ATOM 126 N SER A 572 -3.744 3.332 8.966 1.00 0.00 N ATOM 127 CA SER A 572 -4.193 4.063 10.143 1.00 0.00 C ATOM 128 C SER A 572 -3.694 5.506 10.103 1.00 0.00 C ATOM 129 O SER A 572 -4.286 6.395 10.714 1.00 0.00 O ATOM 130 CB SER A 572 -3.699 3.374 11.417 1.00 0.00 C ATOM 131 OG SER A 572 -4.289 2.095 11.567 1.00 0.00 O ATOM 0 H SER A 572 -3.003 2.655 9.146 1.00 0.00 H new ATOM 0 HA SER A 572 -5.283 4.071 10.145 1.00 0.00 H new ATOM 0 HB2 SER A 572 -2.614 3.276 11.384 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.937 3.991 12.283 1.00 0.00 H new ATOM 0 HG SER A 572 -3.956 1.675 12.387 1.00 0.00 H new ATOM 137 N TYR A 573 -2.601 5.730 9.376 1.00 0.00 N ATOM 138 CA TYR A 573 -2.022 7.063 9.252 1.00 0.00 C ATOM 139 C TYR A 573 -0.888 7.074 8.229 1.00 0.00 C ATOM 140 O TYR A 573 0.126 7.745 8.420 1.00 0.00 O ATOM 141 CB TYR A 573 -1.506 7.546 10.609 1.00 0.00 C ATOM 142 CG TYR A 573 -0.482 6.623 11.231 1.00 0.00 C ATOM 143 CD1 TYR A 573 -0.874 5.562 12.037 1.00 0.00 C ATOM 144 CD2 TYR A 573 0.877 6.815 11.014 1.00 0.00 C ATOM 145 CE1 TYR A 573 0.059 4.717 12.608 1.00 0.00 C ATOM 146 CE2 TYR A 573 1.815 5.974 11.581 1.00 0.00 C ATOM 147 CZ TYR A 573 1.402 4.927 12.377 1.00 0.00 C ATOM 148 OH TYR A 573 2.334 4.089 12.944 1.00 0.00 O ATOM 0 H TYR A 573 -2.099 5.004 8.864 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.804 7.740 8.906 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.065 8.536 10.489 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -2.349 7.653 11.292 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.925 5.394 12.221 1.00 0.00 H new ATOM 0 HD2 TYR A 573 1.205 7.635 10.392 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.262 3.896 13.232 1.00 0.00 H new ATOM 0 HE2 TYR A 573 2.868 6.136 11.401 1.00 0.00 H new ATOM 0 HH TYR A 573 3.234 4.375 12.681 1.00 0.00 H new ATOM 158 N CYS A 574 -1.067 6.326 7.144 1.00 0.00 N ATOM 159 CA CYS A 574 -0.059 6.250 6.090 1.00 0.00 C ATOM 160 C CYS A 574 -0.115 7.484 5.196 1.00 0.00 C ATOM 161 O CYS A 574 0.906 8.122 4.937 1.00 0.00 O ATOM 162 CB CYS A 574 -0.262 4.980 5.255 1.00 0.00 C ATOM 163 SG CYS A 574 0.805 4.856 3.797 1.00 0.00 S ATOM 0 H CYS A 574 -1.900 5.764 6.971 1.00 0.00 H new ATOM 0 HA CYS A 574 0.925 6.212 6.558 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.088 4.112 5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.302 4.936 4.932 1.00 0.00 H new ATOM 0 HG CYS A 574 1.483 3.748 3.849 1.00 0.00 H new ATOM 168 N GLY A 575 -1.313 7.816 4.725 1.00 0.00 N ATOM 169 CA GLY A 575 -1.478 8.972 3.863 1.00 0.00 C ATOM 170 C GLY A 575 -0.601 8.903 2.628 1.00 0.00 C ATOM 171 O GLY A 575 0.458 9.528 2.574 1.00 0.00 O ATOM 0 H GLY A 575 -2.173 7.305 4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.522 9.049 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.241 9.876 4.423 1.00 0.00 H new ATOM 175 N LYS A 576 -1.043 8.139 1.634 1.00 0.00 N ATOM 176 CA LYS A 576 -0.292 7.988 0.395 1.00 0.00 C ATOM 177 C LYS A 576 -1.139 7.302 -0.672 1.00 0.00 C ATOM 178 O LYS A 576 -1.929 6.408 -0.372 1.00 0.00 O ATOM 179 CB LYS A 576 0.988 7.186 0.646 1.00 0.00 C ATOM 180 CG LYS A 576 2.254 8.025 0.590 1.00 0.00 C ATOM 181 CD LYS A 576 3.476 7.214 0.988 1.00 0.00 C ATOM 182 CE LYS A 576 4.718 8.086 1.079 1.00 0.00 C ATOM 183 NZ LYS A 576 5.458 8.136 -0.212 1.00 0.00 N ATOM 0 H LYS A 576 -1.918 7.615 1.663 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.024 8.981 0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 576 0.922 6.709 1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.058 6.389 -0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.388 8.417 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.153 8.883 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.297 6.732 1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.640 6.420 0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.432 9.096 1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.375 7.702 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.298 8.741 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.754 7.176 -0.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 4.840 8.527 -0.952 1.00 0.00 H new ATOM 197 N ARG A 577 -0.967 7.726 -1.920 1.00 0.00 N ATOM 198 CA ARG A 577 -1.714 7.151 -3.031 1.00 0.00 C ATOM 199 C ARG A 577 -0.805 6.308 -3.919 1.00 0.00 C ATOM 200 O ARG A 577 0.415 6.467 -3.904 1.00 0.00 O ATOM 201 CB ARG A 577 -2.376 8.256 -3.856 1.00 0.00 C ATOM 202 CG ARG A 577 -3.793 8.576 -3.411 1.00 0.00 C ATOM 203 CD ARG A 577 -4.516 9.444 -4.430 1.00 0.00 C ATOM 204 NE ARG A 577 -5.354 10.455 -3.790 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.885 11.588 -3.273 1.00 0.00 C ATOM 206 NH1 ARG A 577 -3.587 11.860 -3.318 1.00 0.00 N ATOM 207 NH2 ARG A 577 -5.717 12.453 -2.709 1.00 0.00 N ATOM 0 H ARG A 577 -0.317 8.466 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.489 6.504 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.770 9.160 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.391 7.957 -4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.347 7.649 -3.263 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.766 9.088 -2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.785 9.933 -5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.133 8.814 -5.070 1.00 0.00 H new ATOM 0 HE ARG A 577 -6.358 10.282 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -2.942 11.199 -3.751 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -3.234 12.730 -2.920 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.716 12.250 -2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -5.358 13.322 -2.313 1.00 0.00 H new ATOM 221 N PHE A 578 -1.408 5.407 -4.687 1.00 0.00 N ATOM 222 CA PHE A 578 -0.653 4.533 -5.578 1.00 0.00 C ATOM 223 C PHE A 578 -1.326 4.423 -6.941 1.00 0.00 C ATOM 224 O PHE A 578 -2.499 4.764 -7.096 1.00 0.00 O ATOM 225 CB PHE A 578 -0.512 3.142 -4.960 1.00 0.00 C ATOM 226 CG PHE A 578 0.129 3.149 -3.603 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.534 3.684 -2.511 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.395 2.620 -3.421 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.055 3.690 -1.261 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.989 2.623 -2.174 1.00 0.00 C ATOM 231 CZ PHE A 578 1.318 3.159 -1.093 1.00 0.00 C ATOM 0 H PHE A 578 -2.417 5.263 -4.711 1.00 0.00 H new ATOM 0 HA PHE A 578 0.336 4.970 -5.716 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.499 2.686 -4.884 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.078 2.515 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.522 4.101 -2.638 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.924 2.200 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.472 4.109 -0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.977 2.207 -2.045 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.781 3.163 -0.117 1.00 0.00 H new ATOM 241 N THR A 579 -0.575 3.941 -7.924 1.00 0.00 N ATOM 242 CA THR A 579 -1.095 3.779 -9.277 1.00 0.00 C ATOM 243 C THR A 579 -1.070 2.312 -9.709 1.00 0.00 C ATOM 244 O THR A 579 -1.611 1.961 -10.758 1.00 0.00 O ATOM 245 CB THR A 579 -0.284 4.624 -10.260 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.069 5.925 -9.744 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.949 4.771 -11.612 1.00 0.00 C ATOM 0 H THR A 579 0.397 3.655 -7.810 1.00 0.00 H new ATOM 0 HA THR A 579 -2.131 4.118 -9.280 1.00 0.00 H new ATOM 0 HB THR A 579 0.657 4.091 -10.391 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.453 6.450 -10.386 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.322 5.381 -12.262 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.085 3.786 -12.060 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.920 5.251 -11.490 1.00 0.00 H new ATOM 255 N ARG A 580 -0.443 1.458 -8.901 1.00 0.00 N ATOM 256 CA ARG A 580 -0.360 0.037 -9.215 1.00 0.00 C ATOM 257 C ARG A 580 -0.760 -0.807 -8.011 1.00 0.00 C ATOM 258 O ARG A 580 -0.365 -0.520 -6.880 1.00 0.00 O ATOM 259 CB ARG A 580 1.058 -0.326 -9.660 1.00 0.00 C ATOM 260 CG ARG A 580 1.396 0.148 -11.064 1.00 0.00 C ATOM 261 CD ARG A 580 1.126 -0.932 -12.100 1.00 0.00 C ATOM 262 NE ARG A 580 2.357 -1.588 -12.540 1.00 0.00 N ATOM 263 CZ ARG A 580 2.809 -2.741 -12.047 1.00 0.00 C ATOM 264 NH1 ARG A 580 2.139 -3.379 -11.095 1.00 0.00 N ATOM 265 NH2 ARG A 580 3.938 -3.259 -12.510 1.00 0.00 N ATOM 0 H ARG A 580 0.012 1.726 -8.028 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.053 -0.173 -10.030 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.772 0.106 -8.958 1.00 0.00 H new ATOM 0 HB3 ARG A 580 1.179 -1.408 -9.612 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.808 1.035 -11.301 1.00 0.00 H new ATOM 0 HG3 ARG A 580 2.445 0.440 -11.107 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.449 -1.676 -11.680 1.00 0.00 H new ATOM 0 HD3 ARG A 580 0.622 -0.491 -12.960 1.00 0.00 H new ATOM 0 HE ARG A 580 2.905 -1.134 -13.271 1.00 0.00 H new ATOM 0 HH11 ARG A 580 1.269 -2.988 -10.734 1.00 0.00 H new ATOM 0 HH12 ARG A 580 2.494 -4.261 -10.725 1.00 0.00 H new ATOM 0 HH21 ARG A 580 4.459 -2.775 -13.242 1.00 0.00 H new ATOM 0 HH22 ARG A 580 4.286 -4.141 -12.134 1.00 0.00 H new ATOM 279 N SER A 581 -1.546 -1.849 -8.259 1.00 0.00 N ATOM 280 CA SER A 581 -1.998 -2.734 -7.194 1.00 0.00 C ATOM 281 C SER A 581 -0.816 -3.435 -6.534 1.00 0.00 C ATOM 282 O SER A 581 -0.767 -3.574 -5.312 1.00 0.00 O ATOM 283 CB SER A 581 -2.979 -3.771 -7.745 1.00 0.00 C ATOM 284 OG SER A 581 -2.292 -4.861 -8.336 1.00 0.00 O ATOM 0 H SER A 581 -1.883 -2.101 -9.188 1.00 0.00 H new ATOM 0 HA SER A 581 -2.505 -2.129 -6.443 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.619 -4.134 -6.941 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.630 -3.304 -8.484 1.00 0.00 H new ATOM 0 HG SER A 581 -2.941 -5.510 -8.679 1.00 0.00 H new ATOM 290 N ASP A 582 0.135 -3.875 -7.353 1.00 0.00 N ATOM 291 CA ASP A 582 1.321 -4.567 -6.857 1.00 0.00 C ATOM 292 C ASP A 582 2.038 -3.744 -5.792 1.00 0.00 C ATOM 293 O ASP A 582 2.576 -4.293 -4.830 1.00 0.00 O ATOM 294 CB ASP A 582 2.278 -4.867 -8.010 1.00 0.00 C ATOM 295 CG ASP A 582 2.998 -6.190 -7.837 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.431 -7.093 -7.187 1.00 0.00 O ATOM 297 OD2 ASP A 582 4.128 -6.322 -8.351 1.00 0.00 O ATOM 0 H ASP A 582 0.107 -3.764 -8.367 1.00 0.00 H new ATOM 0 HA ASP A 582 0.996 -5.503 -6.404 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.721 -4.880 -8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 582 3.012 -4.065 -8.087 1.00 0.00 H new ATOM 302 N GLU A 583 2.046 -2.426 -5.968 1.00 0.00 N ATOM 303 CA GLU A 583 2.701 -1.535 -5.017 1.00 0.00 C ATOM 304 C GLU A 583 2.172 -1.751 -3.616 1.00 0.00 C ATOM 305 O GLU A 583 2.932 -2.003 -2.690 1.00 0.00 O ATOM 306 CB GLU A 583 2.500 -0.074 -5.417 1.00 0.00 C ATOM 307 CG GLU A 583 3.720 0.795 -5.161 1.00 0.00 C ATOM 308 CD GLU A 583 3.743 2.037 -6.029 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.554 1.908 -7.257 1.00 0.00 O ATOM 310 OE2 GLU A 583 3.950 3.140 -5.481 1.00 0.00 O ATOM 0 H GLU A 583 1.608 -1.953 -6.758 1.00 0.00 H new ATOM 0 HA GLU A 583 3.766 -1.767 -5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.245 -0.027 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.652 0.332 -4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.738 1.089 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.622 0.211 -5.344 1.00 0.00 H new ATOM 317 N LEU A 584 0.867 -1.645 -3.466 1.00 0.00 N ATOM 318 CA LEU A 584 0.246 -1.817 -2.164 1.00 0.00 C ATOM 319 C LEU A 584 0.559 -3.180 -1.567 1.00 0.00 C ATOM 320 O LEU A 584 0.724 -3.302 -0.357 1.00 0.00 O ATOM 321 CB LEU A 584 -1.267 -1.623 -2.258 1.00 0.00 C ATOM 322 CG LEU A 584 -1.721 -0.339 -2.953 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.066 -0.551 -3.630 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.798 0.808 -1.957 1.00 0.00 C ATOM 0 H LEU A 584 0.217 -1.441 -4.225 1.00 0.00 H new ATOM 0 HA LEU A 584 0.663 -1.056 -1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.693 -2.474 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.681 -1.637 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.987 -0.080 -3.716 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.376 0.372 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.979 -1.345 -4.372 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.809 -0.832 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.123 1.714 -2.469 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.511 0.560 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.815 0.973 -1.516 1.00 0.00 H new ATOM 336 N GLN A 585 0.651 -4.204 -2.402 1.00 0.00 N ATOM 337 CA GLN A 585 0.952 -5.535 -1.903 1.00 0.00 C ATOM 338 C GLN A 585 2.322 -5.546 -1.244 1.00 0.00 C ATOM 339 O GLN A 585 2.462 -5.909 -0.076 1.00 0.00 O ATOM 340 CB GLN A 585 0.909 -6.564 -3.037 1.00 0.00 C ATOM 341 CG GLN A 585 -0.234 -6.355 -4.019 1.00 0.00 C ATOM 342 CD GLN A 585 -1.562 -6.101 -3.331 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.179 -7.019 -2.790 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.009 -4.851 -3.351 1.00 0.00 N ATOM 0 H GLN A 585 0.524 -4.141 -3.412 1.00 0.00 H new ATOM 0 HA GLN A 585 0.196 -5.804 -1.165 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.853 -6.529 -3.581 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.826 -7.562 -2.606 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.001 -5.511 -4.668 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.323 -7.234 -4.658 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.464 -4.122 -3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.897 -4.620 -2.906 1.00 0.00 H new ATOM 353 N ARG A 586 3.330 -5.147 -2.007 1.00 0.00 N ATOM 354 CA ARG A 586 4.697 -5.106 -1.517 1.00 0.00 C ATOM 355 C ARG A 586 4.943 -3.961 -0.536 1.00 0.00 C ATOM 356 O ARG A 586 5.664 -4.133 0.447 1.00 0.00 O ATOM 357 CB ARG A 586 5.673 -5.016 -2.681 1.00 0.00 C ATOM 358 CG ARG A 586 5.529 -3.757 -3.523 1.00 0.00 C ATOM 359 CD ARG A 586 6.844 -3.000 -3.627 1.00 0.00 C ATOM 360 NE ARG A 586 6.834 -2.035 -4.725 1.00 0.00 N ATOM 361 CZ ARG A 586 7.934 -1.515 -5.265 1.00 0.00 C ATOM 362 NH1 ARG A 586 9.132 -1.863 -4.812 1.00 0.00 N ATOM 363 NH2 ARG A 586 7.835 -0.645 -6.260 1.00 0.00 N ATOM 0 H ARG A 586 3.223 -4.845 -2.975 1.00 0.00 H new ATOM 0 HA ARG A 586 4.862 -6.034 -0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.690 -5.064 -2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.536 -5.886 -3.323 1.00 0.00 H new ATOM 0 HG2 ARG A 586 5.182 -4.024 -4.521 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.770 -3.110 -3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.038 -2.480 -2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 586 7.660 -3.708 -3.774 1.00 0.00 H new ATOM 0 HE ARG A 586 5.931 -1.743 -5.099 1.00 0.00 H new ATOM 0 HH11 ARG A 586 9.213 -2.532 -4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.972 -1.461 -5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 586 6.916 -0.374 -6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.677 -0.246 -6.674 1.00 0.00 H new ATOM 377 N HIS A 587 4.363 -2.791 -0.799 1.00 0.00 N ATOM 378 CA HIS A 587 4.564 -1.650 0.086 1.00 0.00 C ATOM 379 C HIS A 587 3.893 -1.920 1.426 1.00 0.00 C ATOM 380 O HIS A 587 4.520 -1.793 2.477 1.00 0.00 O ATOM 381 CB HIS A 587 4.053 -0.353 -0.561 1.00 0.00 C ATOM 382 CG HIS A 587 3.321 0.555 0.372 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.910 1.574 1.086 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.011 0.574 0.695 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.954 2.170 1.811 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.779 1.601 1.610 1.00 0.00 N ATOM 0 H HIS A 587 3.761 -2.611 -1.603 1.00 0.00 H new ATOM 0 HA HIS A 587 5.631 -1.514 0.259 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.901 0.187 -0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.394 -0.610 -1.390 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.261 -0.099 0.307 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.122 3.006 2.473 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.888 1.859 2.035 1.00 0.00 H new ATOM 394 N LYS A 588 2.630 -2.336 1.386 1.00 0.00 N ATOM 395 CA LYS A 588 1.919 -2.666 2.611 1.00 0.00 C ATOM 396 C LYS A 588 2.651 -3.810 3.310 1.00 0.00 C ATOM 397 O LYS A 588 2.615 -3.939 4.533 1.00 0.00 O ATOM 398 CB LYS A 588 0.469 -3.066 2.326 1.00 0.00 C ATOM 399 CG LYS A 588 -0.372 -1.939 1.745 1.00 0.00 C ATOM 400 CD LYS A 588 -1.776 -2.409 1.401 1.00 0.00 C ATOM 401 CE LYS A 588 -2.695 -1.238 1.091 1.00 0.00 C ATOM 402 NZ LYS A 588 -4.075 -1.687 0.759 1.00 0.00 N ATOM 0 H LYS A 588 2.087 -2.451 0.530 1.00 0.00 H new ATOM 0 HA LYS A 588 1.895 -1.785 3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.463 -3.907 1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.008 -3.412 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.427 -1.119 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.111 -1.548 0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.736 -3.079 0.542 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.183 -2.982 2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.729 -0.566 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.288 -0.668 0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -4.670 -0.859 0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -4.047 -2.308 -0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -4.474 -2.209 1.566 1.00 0.00 H new ATOM 416 N ARG A 589 3.325 -4.633 2.500 1.00 0.00 N ATOM 417 CA ARG A 589 4.088 -5.772 2.997 1.00 0.00 C ATOM 418 C ARG A 589 5.023 -5.358 4.129 1.00 0.00 C ATOM 419 O ARG A 589 5.329 -6.153 5.017 1.00 0.00 O ATOM 420 CB ARG A 589 4.906 -6.396 1.864 1.00 0.00 C ATOM 421 CG ARG A 589 5.180 -7.879 2.057 1.00 0.00 C ATOM 422 CD ARG A 589 3.958 -8.720 1.727 1.00 0.00 C ATOM 423 NE ARG A 589 4.325 -10.043 1.226 1.00 0.00 N ATOM 424 CZ ARG A 589 3.501 -11.088 1.217 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.261 -10.969 1.676 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.916 -12.255 0.745 1.00 0.00 N ATOM 0 H ARG A 589 3.354 -4.525 1.486 1.00 0.00 H new ATOM 0 HA ARG A 589 3.379 -6.505 3.382 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.376 -6.252 0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.856 -5.868 1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.013 -8.182 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.482 -8.063 3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.340 -8.828 2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.353 -8.204 0.981 1.00 0.00 H new ATOM 0 HE ARG A 589 5.269 -10.173 0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 589 1.935 -10.073 2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 589 1.634 -11.774 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.867 -12.352 0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.285 -13.056 0.738 1.00 0.00 H new ATOM 440 N THR A 590 5.480 -4.110 4.085 1.00 0.00 N ATOM 441 CA THR A 590 6.388 -3.594 5.104 1.00 0.00 C ATOM 442 C THR A 590 5.633 -2.803 6.169 1.00 0.00 C ATOM 443 O THR A 590 6.123 -2.622 7.284 1.00 0.00 O ATOM 444 CB THR A 590 7.462 -2.714 4.460 1.00 0.00 C ATOM 445 OG1 THR A 590 7.059 -2.292 3.169 1.00 0.00 O ATOM 446 CG2 THR A 590 8.798 -3.411 4.318 1.00 0.00 C ATOM 0 H THR A 590 5.237 -3.439 3.356 1.00 0.00 H new ATOM 0 HA THR A 590 6.866 -4.445 5.589 1.00 0.00 H new ATOM 0 HB THR A 590 7.581 -1.865 5.133 1.00 0.00 H new ATOM 0 HG1 THR A 590 6.174 -1.874 3.223 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.515 -2.733 3.855 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.161 -3.706 5.303 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.682 -4.297 3.694 1.00 0.00 H new ATOM 454 N HIS A 591 4.442 -2.335 5.819 1.00 0.00 N ATOM 455 CA HIS A 591 3.623 -1.565 6.745 1.00 0.00 C ATOM 456 C HIS A 591 3.280 -2.389 7.982 1.00 0.00 C ATOM 457 O HIS A 591 3.160 -1.852 9.084 1.00 0.00 O ATOM 458 CB HIS A 591 2.343 -1.099 6.052 1.00 0.00 C ATOM 459 CG HIS A 591 2.388 0.331 5.615 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.018 1.332 6.322 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.865 0.924 4.512 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.860 2.476 5.643 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.168 2.282 4.537 1.00 0.00 N ATOM 0 H HIS A 591 4.022 -2.475 4.900 1.00 0.00 H new ATOM 0 HA HIS A 591 4.194 -0.693 7.063 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.159 -1.731 5.183 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.501 -1.237 6.730 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.516 1.222 7.205 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.303 0.422 3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 591 3.249 3.433 5.960 1.00 0.00 H new