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 -133:sc= -2.46 USER MOD Set 1.2: A 574 CYS SG : rot 112:sc= 1.4 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -4.41 X(o=-5.5,f=-5.3) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -0.0498 K(o=-5.5,f=-15!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.00255 USER MOD Single : A 572 SER OG : rot 180:sc= -0.0892 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= 0.414 K(o=0.41,f=-0.51) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.00069 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.702 4.887 -8.910 1.00 0.00 N ATOM 28 CA PRO A 566 -7.564 4.615 -7.758 1.00 0.00 C ATOM 29 C PRO A 566 -6.992 3.550 -6.825 1.00 0.00 C ATOM 30 O PRO A 566 -7.697 2.629 -6.416 1.00 0.00 O ATOM 31 CB PRO A 566 -8.847 4.115 -8.414 1.00 0.00 C ATOM 32 CG PRO A 566 -8.385 3.421 -9.652 1.00 0.00 C ATOM 33 CD PRO A 566 -7.139 4.141 -10.108 1.00 0.00 C ATOM 0 HA PRO A 566 -7.692 5.493 -7.125 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.391 3.436 -7.757 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.521 4.939 -8.648 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.175 2.370 -9.452 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.154 3.451 -10.423 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.374 3.441 -10.444 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.347 4.811 -10.942 1.00 0.00 H new ATOM 41 N PHE A 567 -5.714 3.685 -6.488 1.00 0.00 N ATOM 42 CA PHE A 567 -5.053 2.737 -5.599 1.00 0.00 C ATOM 43 C PHE A 567 -4.334 3.467 -4.470 1.00 0.00 C ATOM 44 O PHE A 567 -3.284 4.072 -4.682 1.00 0.00 O ATOM 45 CB PHE A 567 -4.057 1.877 -6.379 1.00 0.00 C ATOM 46 CG PHE A 567 -4.622 1.303 -7.647 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.525 0.253 -7.607 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.249 1.816 -8.879 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.045 -0.276 -8.774 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.766 1.291 -10.048 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.665 0.244 -9.995 1.00 0.00 C ATOM 0 H PHE A 567 -5.115 4.442 -6.817 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.817 2.090 -5.167 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.181 2.479 -6.621 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.716 1.061 -5.741 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.826 -0.157 -6.654 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.547 2.635 -8.926 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.748 -1.095 -8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.467 1.699 -11.002 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.070 -0.167 -10.908 1.00 0.00 H new ATOM 61 N MET A 568 -4.905 3.411 -3.272 1.00 0.00 N ATOM 62 CA MET A 568 -4.312 4.071 -2.115 1.00 0.00 C ATOM 63 C MET A 568 -4.596 3.292 -0.836 1.00 0.00 C ATOM 64 O MET A 568 -5.750 3.008 -0.516 1.00 0.00 O ATOM 65 CB MET A 568 -4.851 5.497 -1.985 1.00 0.00 C ATOM 66 CG MET A 568 -6.369 5.573 -1.951 1.00 0.00 C ATOM 67 SD MET A 568 -7.015 5.812 -0.284 1.00 0.00 S ATOM 68 CE MET A 568 -8.779 5.793 -0.598 1.00 0.00 C ATOM 0 H MET A 568 -5.776 2.917 -3.077 1.00 0.00 H new ATOM 0 HA MET A 568 -3.233 4.107 -2.264 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.453 5.946 -1.075 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.484 6.093 -2.821 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.702 6.393 -2.587 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.784 4.656 -2.370 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.317 5.930 0.340 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.035 6.600 -1.284 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.059 4.837 -1.041 1.00 0.00 H new ATOM 78 N CYS A 569 -3.540 2.956 -0.100 1.00 0.00 N ATOM 79 CA CYS A 569 -3.691 2.219 1.149 1.00 0.00 C ATOM 80 C CYS A 569 -4.537 3.032 2.132 1.00 0.00 C ATOM 81 O CYS A 569 -4.235 4.193 2.409 1.00 0.00 O ATOM 82 CB CYS A 569 -2.307 1.870 1.734 1.00 0.00 C ATOM 83 SG CYS A 569 -1.857 2.756 3.249 1.00 0.00 S ATOM 0 H CYS A 569 -2.576 3.181 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.210 1.280 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.277 0.799 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.550 2.072 0.977 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.649 3.223 3.136 1.00 0.00 H new ATOM 88 N THR A 570 -5.608 2.426 2.634 1.00 0.00 N ATOM 89 CA THR A 570 -6.507 3.108 3.562 1.00 0.00 C ATOM 90 C THR A 570 -6.139 2.835 5.018 1.00 0.00 C ATOM 91 O THR A 570 -7.015 2.744 5.879 1.00 0.00 O ATOM 92 CB THR A 570 -7.954 2.684 3.302 1.00 0.00 C ATOM 93 OG1 THR A 570 -8.070 1.271 3.284 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.505 3.209 1.992 1.00 0.00 C ATOM 0 H THR A 570 -5.875 1.466 2.415 1.00 0.00 H new ATOM 0 HA THR A 570 -6.403 4.179 3.389 1.00 0.00 H new ATOM 0 HB THR A 570 -8.532 3.115 4.119 1.00 0.00 H new ATOM 0 HG1 THR A 570 -9.003 1.021 3.118 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.534 2.872 1.869 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.478 4.299 1.996 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.900 2.834 1.167 1.00 0.00 H new ATOM 102 N TRP A 571 -4.845 2.710 5.293 1.00 0.00 N ATOM 103 CA TRP A 571 -4.380 2.454 6.651 1.00 0.00 C ATOM 104 C TRP A 571 -4.797 3.577 7.594 1.00 0.00 C ATOM 105 O TRP A 571 -5.316 4.606 7.160 1.00 0.00 O ATOM 106 CB TRP A 571 -2.861 2.287 6.670 1.00 0.00 C ATOM 107 CG TRP A 571 -2.437 0.862 6.518 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.677 0.133 7.387 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.757 -0.012 5.431 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.509 -1.144 6.908 1.00 0.00 N ATOM 111 CE2 TRP A 571 -2.163 -1.256 5.708 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.491 0.136 4.250 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -2.282 -2.342 4.848 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.606 -0.941 3.398 1.00 0.00 C ATOM 115 CH2 TRP A 571 -3.006 -2.166 3.701 1.00 0.00 C ATOM 0 H TRP A 571 -4.103 2.781 4.597 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.842 1.529 6.997 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.424 2.880 5.866 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.468 2.681 7.607 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -1.268 0.505 8.315 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.984 -1.887 7.369 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.960 1.079 4.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.819 -3.291 5.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.169 -0.837 2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -3.116 -2.992 3.014 1.00 0.00 H new ATOM 126 N SER A 572 -4.573 3.370 8.889 1.00 0.00 N ATOM 127 CA SER A 572 -4.930 4.361 9.899 1.00 0.00 C ATOM 128 C SER A 572 -4.329 5.725 9.574 1.00 0.00 C ATOM 129 O SER A 572 -5.015 6.746 9.633 1.00 0.00 O ATOM 130 CB SER A 572 -4.460 3.902 11.281 1.00 0.00 C ATOM 131 OG SER A 572 -3.046 3.891 11.361 1.00 0.00 O ATOM 0 H SER A 572 -4.145 2.523 9.264 1.00 0.00 H new ATOM 0 HA SER A 572 -6.016 4.459 9.901 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.865 4.565 12.045 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.847 2.904 11.487 1.00 0.00 H new ATOM 0 HG SER A 572 -2.771 3.596 12.254 1.00 0.00 H new ATOM 137 N TYR A 573 -3.045 5.737 9.231 1.00 0.00 N ATOM 138 CA TYR A 573 -2.357 6.978 8.897 1.00 0.00 C ATOM 139 C TYR A 573 -1.069 6.697 8.128 1.00 0.00 C ATOM 140 O TYR A 573 0.030 6.796 8.674 1.00 0.00 O ATOM 141 CB TYR A 573 -2.051 7.775 10.169 1.00 0.00 C ATOM 142 CG TYR A 573 -2.804 9.085 10.255 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.276 10.247 9.708 1.00 0.00 C ATOM 144 CD2 TYR A 573 -4.041 9.158 10.883 1.00 0.00 C ATOM 145 CE1 TYR A 573 -2.960 11.446 9.784 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.731 10.353 10.962 1.00 0.00 C ATOM 147 CZ TYR A 573 -4.186 11.493 10.411 1.00 0.00 C ATOM 148 OH TYR A 573 -4.871 12.685 10.487 1.00 0.00 O ATOM 0 H TYR A 573 -2.461 4.902 9.177 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.014 7.570 8.259 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.297 7.165 11.038 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.981 7.976 10.214 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.316 10.214 9.215 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.470 8.267 11.316 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -2.536 12.341 9.354 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -5.692 10.393 11.453 1.00 0.00 H new ATOM 0 HH TYR A 573 -5.718 12.546 10.959 1.00 0.00 H new ATOM 158 N CYS A 574 -1.214 6.348 6.854 1.00 0.00 N ATOM 159 CA CYS A 574 -0.066 6.055 6.005 1.00 0.00 C ATOM 160 C CYS A 574 0.250 7.239 5.098 1.00 0.00 C ATOM 161 O CYS A 574 1.398 7.674 5.005 1.00 0.00 O ATOM 162 CB CYS A 574 -0.336 4.807 5.161 1.00 0.00 C ATOM 163 SG CYS A 574 0.996 4.385 4.012 1.00 0.00 S ATOM 0 H CYS A 574 -2.116 6.261 6.387 1.00 0.00 H new ATOM 0 HA CYS A 574 0.795 5.870 6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.507 3.962 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.255 4.957 4.595 1.00 0.00 H new ATOM 0 HG CYS A 574 1.567 3.282 4.396 1.00 0.00 H new ATOM 168 N GLY A 575 -0.777 7.756 4.430 1.00 0.00 N ATOM 169 CA GLY A 575 -0.590 8.885 3.539 1.00 0.00 C ATOM 170 C GLY A 575 0.333 8.562 2.382 1.00 0.00 C ATOM 171 O GLY A 575 1.412 9.142 2.260 1.00 0.00 O ATOM 0 H GLY A 575 -1.735 7.412 4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.558 9.202 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.182 9.725 4.102 1.00 0.00 H new ATOM 175 N LYS A 576 -0.091 7.636 1.528 1.00 0.00 N ATOM 176 CA LYS A 576 0.702 7.239 0.376 1.00 0.00 C ATOM 177 C LYS A 576 -0.178 6.609 -0.700 1.00 0.00 C ATOM 178 O LYS A 576 -0.849 5.606 -0.458 1.00 0.00 O ATOM 179 CB LYS A 576 1.799 6.260 0.798 1.00 0.00 C ATOM 180 CG LYS A 576 3.161 6.912 0.971 1.00 0.00 C ATOM 181 CD LYS A 576 4.170 5.945 1.569 1.00 0.00 C ATOM 182 CE LYS A 576 5.427 6.665 2.026 1.00 0.00 C ATOM 183 NZ LYS A 576 6.547 5.719 2.288 1.00 0.00 N ATOM 0 H LYS A 576 -0.982 7.147 1.615 1.00 0.00 H new ATOM 0 HA LYS A 576 1.166 8.133 -0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.510 5.786 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.876 5.469 0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.522 7.265 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.068 7.786 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.720 5.424 2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.431 5.187 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.730 7.384 1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.211 7.232 2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.385 6.251 2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.268 5.048 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.771 5.196 1.417 1.00 0.00 H new ATOM 197 N ARG A 577 -0.168 7.203 -1.889 1.00 0.00 N ATOM 198 CA ARG A 577 -0.963 6.699 -3.002 1.00 0.00 C ATOM 199 C ARG A 577 -0.175 5.677 -3.814 1.00 0.00 C ATOM 200 O ARG A 577 1.046 5.584 -3.695 1.00 0.00 O ATOM 201 CB ARG A 577 -1.414 7.853 -3.899 1.00 0.00 C ATOM 202 CG ARG A 577 -2.841 8.301 -3.631 1.00 0.00 C ATOM 203 CD ARG A 577 -3.014 9.790 -3.882 1.00 0.00 C ATOM 204 NE ARG A 577 -3.014 10.109 -5.308 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.066 9.938 -6.106 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.202 9.450 -5.624 1.00 0.00 N ATOM 207 NH2 ARG A 577 -3.980 10.255 -7.391 1.00 0.00 N ATOM 0 H ARG A 577 0.382 8.034 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.845 6.205 -2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.742 8.699 -3.756 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.326 7.549 -4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.525 7.742 -4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.108 8.071 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.950 10.127 -3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -2.210 10.337 -3.388 1.00 0.00 H new ATOM 0 HE ARG A 577 -2.158 10.485 -5.716 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.273 9.203 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.004 9.321 -6.241 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -3.109 10.629 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -4.785 10.124 -8.003 1.00 0.00 H new ATOM 221 N PHE A 578 -0.883 4.904 -4.631 1.00 0.00 N ATOM 222 CA PHE A 578 -0.249 3.882 -5.453 1.00 0.00 C ATOM 223 C PHE A 578 -0.864 3.832 -6.847 1.00 0.00 C ATOM 224 O PHE A 578 -1.950 4.364 -7.079 1.00 0.00 O ATOM 225 CB PHE A 578 -0.379 2.516 -4.781 1.00 0.00 C ATOM 226 CG PHE A 578 0.238 2.463 -3.415 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.462 2.907 -2.305 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.519 1.971 -3.242 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.106 2.858 -1.047 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.094 1.919 -1.988 1.00 0.00 C ATOM 231 CZ PHE A 578 1.386 2.363 -0.888 1.00 0.00 C ATOM 0 H PHE A 578 -1.895 4.966 -4.741 1.00 0.00 H new ATOM 0 HA PHE A 578 0.805 4.139 -5.555 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.435 2.256 -4.705 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.090 1.762 -5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.463 3.296 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.077 1.623 -4.099 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.450 3.206 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.095 1.532 -1.867 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.832 2.323 0.095 1.00 0.00 H new ATOM 241 N THR A 579 -0.158 3.189 -7.771 1.00 0.00 N ATOM 242 CA THR A 579 -0.628 3.064 -9.144 1.00 0.00 C ATOM 243 C THR A 579 -1.243 1.689 -9.396 1.00 0.00 C ATOM 244 O THR A 579 -1.951 1.490 -10.383 1.00 0.00 O ATOM 245 CB THR A 579 0.525 3.305 -10.120 1.00 0.00 C ATOM 246 OG1 THR A 579 1.115 4.573 -9.896 1.00 0.00 O ATOM 247 CG2 THR A 579 0.102 3.246 -11.572 1.00 0.00 C ATOM 0 H THR A 579 0.743 2.746 -7.593 1.00 0.00 H new ATOM 0 HA THR A 579 -1.400 3.817 -9.304 1.00 0.00 H new ATOM 0 HB THR A 579 1.235 2.500 -9.932 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.851 4.708 -10.529 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.967 3.425 -12.211 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.313 2.262 -11.790 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.654 4.008 -11.762 1.00 0.00 H new ATOM 255 N ARG A 580 -0.971 0.741 -8.501 1.00 0.00 N ATOM 256 CA ARG A 580 -1.502 -0.609 -8.638 1.00 0.00 C ATOM 257 C ARG A 580 -1.766 -1.232 -7.272 1.00 0.00 C ATOM 258 O ARG A 580 -1.003 -1.026 -6.326 1.00 0.00 O ATOM 259 CB ARG A 580 -0.527 -1.484 -9.429 1.00 0.00 C ATOM 260 CG ARG A 580 -0.455 -1.132 -10.906 1.00 0.00 C ATOM 261 CD ARG A 580 -0.500 -2.375 -11.780 1.00 0.00 C ATOM 262 NE ARG A 580 0.343 -2.241 -12.965 1.00 0.00 N ATOM 263 CZ ARG A 580 1.664 -2.400 -12.956 1.00 0.00 C ATOM 264 NH1 ARG A 580 2.296 -2.697 -11.826 1.00 0.00 N ATOM 265 NH2 ARG A 580 2.356 -2.262 -14.079 1.00 0.00 N ATOM 0 H ARG A 580 -0.388 0.884 -7.677 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.447 -0.547 -9.178 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.468 -1.391 -8.993 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.824 -2.528 -9.327 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -1.285 -0.474 -11.165 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.463 -0.580 -11.105 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.175 -3.238 -11.199 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.529 -2.566 -12.086 1.00 0.00 H new ATOM 0 HE ARG A 580 -0.107 -2.012 -13.851 1.00 0.00 H new ATOM 0 HH11 ARG A 580 1.768 -2.804 -10.960 1.00 0.00 H new ATOM 0 HH12 ARG A 580 3.309 -2.818 -11.825 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.876 -2.034 -14.949 1.00 0.00 H new ATOM 0 HH22 ARG A 580 3.369 -2.384 -14.072 1.00 0.00 H new ATOM 279 N SER A 581 -2.849 -1.996 -7.176 1.00 0.00 N ATOM 280 CA SER A 581 -3.212 -2.653 -5.927 1.00 0.00 C ATOM 281 C SER A 581 -2.095 -3.579 -5.453 1.00 0.00 C ATOM 282 O SER A 581 -1.980 -3.867 -4.262 1.00 0.00 O ATOM 283 CB SER A 581 -4.508 -3.446 -6.103 1.00 0.00 C ATOM 284 OG SER A 581 -5.638 -2.662 -5.762 1.00 0.00 O ATOM 0 H SER A 581 -3.490 -2.175 -7.949 1.00 0.00 H new ATOM 0 HA SER A 581 -3.365 -1.883 -5.171 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.594 -3.783 -7.136 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.479 -4.339 -5.478 1.00 0.00 H new ATOM 0 HG SER A 581 -6.453 -3.192 -5.885 1.00 0.00 H new ATOM 290 N ASP A 582 -1.276 -4.044 -6.392 1.00 0.00 N ATOM 291 CA ASP A 582 -0.170 -4.939 -6.068 1.00 0.00 C ATOM 292 C ASP A 582 0.787 -4.291 -5.075 1.00 0.00 C ATOM 293 O ASP A 582 1.234 -4.930 -4.122 1.00 0.00 O ATOM 294 CB ASP A 582 0.586 -5.332 -7.339 1.00 0.00 C ATOM 295 CG ASP A 582 0.030 -6.591 -7.975 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.554 -7.418 -7.244 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.179 -6.750 -9.205 1.00 0.00 O ATOM 0 H ASP A 582 -1.357 -3.816 -7.383 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.587 -5.835 -5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.536 -4.513 -8.056 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.639 -5.483 -7.101 1.00 0.00 H new ATOM 302 N GLU A 583 1.100 -3.019 -5.298 1.00 0.00 N ATOM 303 CA GLU A 583 2.004 -2.293 -4.413 1.00 0.00 C ATOM 304 C GLU A 583 1.520 -2.350 -2.985 1.00 0.00 C ATOM 305 O GLU A 583 2.280 -2.669 -2.082 1.00 0.00 O ATOM 306 CB GLU A 583 2.137 -0.841 -4.852 1.00 0.00 C ATOM 307 CG GLU A 583 3.507 -0.246 -4.569 1.00 0.00 C ATOM 308 CD GLU A 583 4.637 -1.079 -5.141 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.018 -0.842 -6.307 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.142 -1.967 -4.423 1.00 0.00 O ATOM 0 H GLU A 583 0.743 -2.471 -6.081 1.00 0.00 H new ATOM 0 HA GLU A 583 2.981 -2.772 -4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.933 -0.773 -5.921 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.379 -0.245 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.555 0.760 -4.987 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.641 -0.150 -3.492 1.00 0.00 H new ATOM 317 N LEU A 584 0.252 -2.051 -2.782 1.00 0.00 N ATOM 318 CA LEU A 584 -0.310 -2.082 -1.444 1.00 0.00 C ATOM 319 C LEU A 584 -0.049 -3.432 -0.797 1.00 0.00 C ATOM 320 O LEU A 584 0.151 -3.521 0.410 1.00 0.00 O ATOM 321 CB LEU A 584 -1.810 -1.788 -1.480 1.00 0.00 C ATOM 322 CG LEU A 584 -2.203 -0.505 -2.217 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.501 -0.705 -2.984 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.332 0.652 -1.238 1.00 0.00 C ATOM 0 H LEU A 584 -0.404 -1.786 -3.517 1.00 0.00 H new ATOM 0 HA LEU A 584 0.174 -1.308 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.318 -2.629 -1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.177 -1.727 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.417 -0.264 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.764 0.218 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.373 -1.506 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.297 -0.971 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.612 1.556 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.098 0.419 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.378 0.811 -0.735 1.00 0.00 H new ATOM 336 N GLN A 585 -0.027 -4.477 -1.611 1.00 0.00 N ATOM 337 CA GLN A 585 0.237 -5.813 -1.117 1.00 0.00 C ATOM 338 C GLN A 585 1.655 -5.877 -0.557 1.00 0.00 C ATOM 339 O GLN A 585 1.869 -6.240 0.598 1.00 0.00 O ATOM 340 CB GLN A 585 0.017 -6.825 -2.258 1.00 0.00 C ATOM 341 CG GLN A 585 1.217 -7.695 -2.614 1.00 0.00 C ATOM 342 CD GLN A 585 1.167 -8.191 -4.045 1.00 0.00 C ATOM 343 OE1 GLN A 585 0.774 -9.328 -4.308 1.00 0.00 O ATOM 344 NE2 GLN A 585 1.568 -7.334 -4.980 1.00 0.00 N ATOM 0 H GLN A 585 -0.189 -4.422 -2.616 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.448 -6.066 -0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 585 -0.812 -7.477 -1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 585 -0.288 -6.278 -3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 585 2.133 -7.125 -2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 585 1.257 -8.549 -1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 585 1.886 -6.402 -4.715 1.00 0.00 H new ATOM 0 HE22 GLN A 585 1.558 -7.609 -5.962 1.00 0.00 H new ATOM 353 N ARG A 586 2.618 -5.521 -1.395 1.00 0.00 N ATOM 354 CA ARG A 586 4.020 -5.528 -1.002 1.00 0.00 C ATOM 355 C ARG A 586 4.366 -4.375 -0.063 1.00 0.00 C ATOM 356 O ARG A 586 5.120 -4.554 0.893 1.00 0.00 O ATOM 357 CB ARG A 586 4.930 -5.478 -2.222 1.00 0.00 C ATOM 358 CG ARG A 586 4.370 -6.188 -3.445 1.00 0.00 C ATOM 359 CD ARG A 586 5.429 -6.369 -4.520 1.00 0.00 C ATOM 360 NE ARG A 586 5.636 -7.776 -4.853 1.00 0.00 N ATOM 361 CZ ARG A 586 6.203 -8.195 -5.982 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.623 -7.319 -6.887 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.352 -9.493 -6.206 1.00 0.00 N ATOM 0 H ARG A 586 2.453 -5.222 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 586 4.183 -6.462 -0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.121 -4.436 -2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.890 -5.925 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.977 -7.162 -3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.535 -5.615 -3.849 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.132 -5.824 -5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.369 -5.935 -4.180 1.00 0.00 H new ATOM 0 HE ARG A 586 5.328 -8.479 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.512 -6.319 -6.719 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.057 -7.646 -7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 586 6.032 -10.170 -5.513 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.786 -9.815 -7.071 1.00 0.00 H new ATOM 377 N HIS A 587 3.833 -3.185 -0.340 1.00 0.00 N ATOM 378 CA HIS A 587 4.122 -2.028 0.493 1.00 0.00 C ATOM 379 C HIS A 587 3.583 -2.262 1.894 1.00 0.00 C ATOM 380 O HIS A 587 4.295 -2.076 2.881 1.00 0.00 O ATOM 381 CB HIS A 587 3.540 -0.748 -0.123 1.00 0.00 C ATOM 382 CG HIS A 587 2.802 0.115 0.851 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.383 1.125 1.584 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.500 0.086 1.214 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.434 1.667 2.358 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.269 1.073 2.172 1.00 0.00 N ATOM 0 H HIS A 587 3.208 -3.002 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 587 5.202 -1.894 0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.351 -0.168 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.865 -1.022 -0.934 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.757 -0.594 0.824 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.600 2.484 3.045 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.385 1.291 2.633 1.00 0.00 H new ATOM 394 N LYS A 588 2.331 -2.703 1.979 1.00 0.00 N ATOM 395 CA LYS A 588 1.738 -2.990 3.273 1.00 0.00 C ATOM 396 C LYS A 588 2.596 -4.027 3.988 1.00 0.00 C ATOM 397 O LYS A 588 2.710 -4.034 5.214 1.00 0.00 O ATOM 398 CB LYS A 588 0.301 -3.498 3.129 1.00 0.00 C ATOM 399 CG LYS A 588 0.185 -4.966 2.743 1.00 0.00 C ATOM 400 CD LYS A 588 -1.264 -5.425 2.730 1.00 0.00 C ATOM 401 CE LYS A 588 -1.409 -6.827 3.298 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.647 -7.497 2.813 1.00 0.00 N ATOM 0 H LYS A 588 1.719 -2.866 1.179 1.00 0.00 H new ATOM 0 HA LYS A 588 1.701 -2.070 3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.222 -3.341 4.072 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.210 -2.896 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.626 -5.120 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.754 -5.574 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.872 -4.731 3.311 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.644 -5.404 1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.540 -7.423 3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.426 -6.778 4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.709 -8.451 3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -3.478 -6.942 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.620 -7.567 1.776 1.00 0.00 H new ATOM 416 N ARG A 589 3.207 -4.898 3.185 1.00 0.00 N ATOM 417 CA ARG A 589 4.077 -5.951 3.691 1.00 0.00 C ATOM 418 C ARG A 589 5.090 -5.388 4.684 1.00 0.00 C ATOM 419 O ARG A 589 5.534 -6.083 5.598 1.00 0.00 O ATOM 420 CB ARG A 589 4.808 -6.640 2.537 1.00 0.00 C ATOM 421 CG ARG A 589 4.941 -8.144 2.715 1.00 0.00 C ATOM 422 CD ARG A 589 3.580 -8.818 2.788 1.00 0.00 C ATOM 423 NE ARG A 589 3.296 -9.608 1.592 1.00 0.00 N ATOM 424 CZ ARG A 589 2.373 -10.565 1.538 1.00 0.00 C ATOM 425 NH1 ARG A 589 1.642 -10.855 2.607 1.00 0.00 N ATOM 426 NH2 ARG A 589 2.179 -11.235 0.410 1.00 0.00 N ATOM 0 H ARG A 589 3.111 -4.891 2.170 1.00 0.00 H new ATOM 0 HA ARG A 589 3.455 -6.684 4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.275 -6.438 1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.802 -6.205 2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.511 -8.561 1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.503 -8.356 3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.541 -9.463 3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.807 -8.060 2.914 1.00 0.00 H new ATOM 0 HE ARG A 589 3.837 -9.415 0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 589 1.786 -10.343 3.477 1.00 0.00 H new ATOM 0 HH12 ARG A 589 0.936 -11.590 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 589 2.737 -11.017 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 589 1.472 -11.969 0.368 1.00 0.00 H new ATOM 440 N THR A 590 5.448 -4.121 4.494 1.00 0.00 N ATOM 441 CA THR A 590 6.405 -3.453 5.365 1.00 0.00 C ATOM 442 C THR A 590 5.737 -2.318 6.137 1.00 0.00 C ATOM 443 O THR A 590 6.392 -1.355 6.534 1.00 0.00 O ATOM 444 CB THR A 590 7.574 -2.908 4.541 1.00 0.00 C ATOM 445 OG1 THR A 590 7.234 -2.848 3.167 1.00 0.00 O ATOM 446 CG2 THR A 590 8.833 -3.737 4.664 1.00 0.00 C ATOM 0 H THR A 590 5.087 -3.536 3.741 1.00 0.00 H new ATOM 0 HA THR A 590 6.781 -4.182 6.083 1.00 0.00 H new ATOM 0 HB THR A 590 7.771 -1.915 4.944 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.993 -2.496 2.657 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.621 -3.294 4.055 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.151 -3.763 5.706 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.635 -4.752 4.320 1.00 0.00 H new ATOM 454 N HIS A 591 4.429 -2.437 6.344 1.00 0.00 N ATOM 455 CA HIS A 591 3.673 -1.420 7.066 1.00 0.00 C ATOM 456 C HIS A 591 3.735 -1.662 8.570 1.00 0.00 C ATOM 457 O HIS A 591 4.257 -0.838 9.320 1.00 0.00 O ATOM 458 CB HIS A 591 2.216 -1.410 6.596 1.00 0.00 C ATOM 459 CG HIS A 591 1.663 -0.037 6.383 1.00 0.00 C ATOM 460 ND1 HIS A 591 1.677 0.955 7.338 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.070 0.503 5.290 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.104 2.044 6.807 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.719 1.822 5.564 1.00 0.00 N ATOM 0 H HIS A 591 3.871 -3.228 6.022 1.00 0.00 H new ATOM 0 HA HIS A 591 4.122 -0.449 6.855 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.140 -1.971 5.665 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.602 -1.929 7.332 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.897 -0.009 4.355 1.00 0.00 H new ATOM 0 HE1 HIS A 591 0.974 2.981 7.328 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.260 2.480 4.935 1.00 0.00 H new