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 93:sc= -2.26 USER MOD Set 1.2: A 574 CYS SG : rot 115:sc= -0.734 USER MOD Set 1.3: A 587 HIS :FLIP no HD1:sc= -4.88! C(o=-12!,f=-9.9!) USER MOD Set 1.4: A 591 HIS : no HE2:sc= -2.04! C(o=-9.9!,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 USER MOD Single : A 572 SER OG : rot 180:sc= 0.0252 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= -0.351 USER MOD Single : A 585 GLN :FLIP amide:sc= -1.97 F(o=-2.9!,f=-2) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -56:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.627 5.535 -7.625 1.00 0.00 N ATOM 28 CA PRO A 566 -6.900 5.615 -6.190 1.00 0.00 C ATOM 29 C PRO A 566 -6.584 4.313 -5.458 1.00 0.00 C ATOM 30 O PRO A 566 -7.430 3.769 -4.748 1.00 0.00 O ATOM 31 CB PRO A 566 -8.398 5.902 -6.150 1.00 0.00 C ATOM 32 CG PRO A 566 -8.942 5.219 -7.358 1.00 0.00 C ATOM 33 CD PRO A 566 -7.852 5.259 -8.401 1.00 0.00 C ATOM 0 HA PRO A 566 -6.286 6.366 -5.694 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -8.852 5.515 -5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -8.598 6.973 -6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -9.222 4.191 -7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.840 5.722 -7.716 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.779 4.314 -8.939 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.038 6.035 -9.143 1.00 0.00 H new ATOM 41 N PHE A 567 -5.362 3.821 -5.631 1.00 0.00 N ATOM 42 CA PHE A 567 -4.937 2.586 -4.981 1.00 0.00 C ATOM 43 C PHE A 567 -4.031 2.887 -3.793 1.00 0.00 C ATOM 44 O PHE A 567 -2.813 2.989 -3.939 1.00 0.00 O ATOM 45 CB PHE A 567 -4.205 1.685 -5.976 1.00 0.00 C ATOM 46 CG PHE A 567 -5.081 1.181 -7.086 1.00 0.00 C ATOM 47 CD1 PHE A 567 -6.168 0.366 -6.813 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.816 1.521 -8.401 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.975 -0.100 -7.833 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.620 1.059 -9.427 1.00 0.00 C ATOM 51 CZ PHE A 567 -6.700 0.247 -9.142 1.00 0.00 C ATOM 0 H PHE A 567 -4.649 4.258 -6.215 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.826 2.069 -4.621 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.369 2.236 -6.406 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.784 0.834 -5.441 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -6.387 0.092 -5.791 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.971 2.155 -8.629 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -7.819 -0.734 -7.608 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.404 1.333 -10.449 1.00 0.00 H new ATOM 0 HZ PHE A 567 -7.329 -0.116 -9.941 1.00 0.00 H new ATOM 61 N MET A 568 -4.631 3.031 -2.617 1.00 0.00 N ATOM 62 CA MET A 568 -3.874 3.325 -1.406 1.00 0.00 C ATOM 63 C MET A 568 -4.048 2.229 -0.365 1.00 0.00 C ATOM 64 O MET A 568 -5.121 1.638 -0.241 1.00 0.00 O ATOM 65 CB MET A 568 -4.316 4.664 -0.814 1.00 0.00 C ATOM 66 CG MET A 568 -5.827 4.834 -0.753 1.00 0.00 C ATOM 67 SD MET A 568 -6.395 5.446 0.845 1.00 0.00 S ATOM 68 CE MET A 568 -7.668 6.597 0.334 1.00 0.00 C ATOM 0 H MET A 568 -5.638 2.949 -2.476 1.00 0.00 H new ATOM 0 HA MET A 568 -2.821 3.378 -1.681 1.00 0.00 H new ATOM 0 HB2 MET A 568 -3.907 4.760 0.192 1.00 0.00 H new ATOM 0 HB3 MET A 568 -3.891 5.473 -1.409 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.143 5.525 -1.535 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.305 3.877 -0.961 1.00 0.00 H new ATOM 0 HE1 MET A 568 -8.116 7.059 1.214 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.228 7.369 -0.297 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.436 6.064 -0.227 1.00 0.00 H new ATOM 78 N CYS A 569 -2.988 1.973 0.392 1.00 0.00 N ATOM 79 CA CYS A 569 -3.026 0.961 1.436 1.00 0.00 C ATOM 80 C CYS A 569 -4.019 1.387 2.524 1.00 0.00 C ATOM 81 O CYS A 569 -4.032 2.546 2.939 1.00 0.00 O ATOM 82 CB CYS A 569 -1.607 0.730 1.990 1.00 0.00 C ATOM 83 SG CYS A 569 -1.281 1.438 3.623 1.00 0.00 S ATOM 0 H CYS A 569 -2.093 2.453 0.301 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.372 0.010 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.425 -0.344 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.888 1.145 1.284 1.00 0.00 H new ATOM 0 HG CYS A 569 -1.511 0.543 4.538 1.00 0.00 H new ATOM 88 N THR A 570 -4.874 0.460 2.951 1.00 0.00 N ATOM 89 CA THR A 570 -5.900 0.762 3.953 1.00 0.00 C ATOM 90 C THR A 570 -5.388 0.659 5.392 1.00 0.00 C ATOM 91 O THR A 570 -6.123 0.238 6.285 1.00 0.00 O ATOM 92 CB THR A 570 -7.099 -0.170 3.769 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.710 -1.524 3.918 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.763 -0.030 2.416 1.00 0.00 C ATOM 0 H THR A 570 -4.879 -0.505 2.621 1.00 0.00 H new ATOM 0 HA THR A 570 -6.195 1.799 3.793 1.00 0.00 H new ATOM 0 HB THR A 570 -7.813 0.123 4.539 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.491 -2.104 3.798 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.605 -0.719 2.351 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.119 0.992 2.290 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.043 -0.263 1.631 1.00 0.00 H new ATOM 102 N TRP A 571 -4.140 1.050 5.623 1.00 0.00 N ATOM 103 CA TRP A 571 -3.568 1.000 6.964 1.00 0.00 C ATOM 104 C TRP A 571 -4.240 2.019 7.879 1.00 0.00 C ATOM 105 O TRP A 571 -5.172 2.713 7.473 1.00 0.00 O ATOM 106 CB TRP A 571 -2.064 1.262 6.915 1.00 0.00 C ATOM 107 CG TRP A 571 -1.262 0.019 6.697 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.129 -0.351 7.361 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.533 -1.021 5.751 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.319 -1.561 6.889 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.526 -1.991 5.901 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.531 -1.229 4.793 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.491 -3.147 5.129 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.492 -2.374 4.030 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.481 -3.319 4.201 1.00 0.00 C ATOM 0 H TRP A 571 -3.508 1.403 4.904 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.742 0.002 7.366 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.850 1.971 6.115 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.752 1.731 7.848 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.346 0.223 8.143 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.146 -2.058 7.220 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.319 -0.503 4.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.290 -3.882 5.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.257 -2.543 3.287 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.480 -4.207 3.587 1.00 0.00 H new ATOM 126 N SER A 572 -3.761 2.103 9.116 1.00 0.00 N ATOM 127 CA SER A 572 -4.315 3.038 10.088 1.00 0.00 C ATOM 128 C SER A 572 -4.162 4.477 9.606 1.00 0.00 C ATOM 129 O SER A 572 -5.098 5.272 9.687 1.00 0.00 O ATOM 130 CB SER A 572 -3.626 2.865 11.443 1.00 0.00 C ATOM 131 OG SER A 572 -2.243 2.603 11.284 1.00 0.00 O ATOM 0 H SER A 572 -2.991 1.535 9.469 1.00 0.00 H new ATOM 0 HA SER A 572 -5.378 2.822 10.199 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.762 3.766 12.041 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.094 2.046 11.990 1.00 0.00 H new ATOM 0 HG SER A 572 -1.826 2.498 12.165 1.00 0.00 H new ATOM 137 N TYR A 573 -2.976 4.804 9.102 1.00 0.00 N ATOM 138 CA TYR A 573 -2.702 6.148 8.605 1.00 0.00 C ATOM 139 C TYR A 573 -1.451 6.162 7.731 1.00 0.00 C ATOM 140 O TYR A 573 -0.406 6.674 8.132 1.00 0.00 O ATOM 141 CB TYR A 573 -2.536 7.123 9.773 1.00 0.00 C ATOM 142 CG TYR A 573 -2.581 8.576 9.359 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.654 9.078 8.633 1.00 0.00 C ATOM 144 CD2 TYR A 573 -1.551 9.446 9.693 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.698 10.406 8.252 1.00 0.00 C ATOM 146 CE2 TYR A 573 -1.588 10.775 9.316 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.664 11.250 8.596 1.00 0.00 C ATOM 148 OH TYR A 573 -2.704 12.572 8.218 1.00 0.00 O ATOM 0 H TYR A 573 -2.190 4.158 9.027 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.550 6.463 7.997 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.322 6.938 10.505 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.586 6.924 10.269 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -4.467 8.420 8.362 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.707 9.078 10.257 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.539 10.781 7.687 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -0.779 11.438 9.584 1.00 0.00 H new ATOM 0 HH TYR A 573 -1.899 13.029 8.541 1.00 0.00 H new ATOM 158 N CYS A 574 -1.568 5.598 6.534 1.00 0.00 N ATOM 159 CA CYS A 574 -0.450 5.545 5.599 1.00 0.00 C ATOM 160 C CYS A 574 -0.462 6.759 4.674 1.00 0.00 C ATOM 161 O CYS A 574 0.550 7.442 4.514 1.00 0.00 O ATOM 162 CB CYS A 574 -0.510 4.256 4.779 1.00 0.00 C ATOM 163 SG CYS A 574 1.002 3.888 3.856 1.00 0.00 S ATOM 0 H CYS A 574 -2.427 5.170 6.188 1.00 0.00 H new ATOM 0 HA CYS A 574 0.478 5.558 6.171 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.724 3.423 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.342 4.324 4.078 1.00 0.00 H new ATOM 0 HG CYS A 574 1.544 2.804 4.325 1.00 0.00 H new ATOM 168 N GLY A 575 -1.617 7.026 4.073 1.00 0.00 N ATOM 169 CA GLY A 575 -1.747 8.161 3.176 1.00 0.00 C ATOM 170 C GLY A 575 -0.919 8.019 1.912 1.00 0.00 C ATOM 171 O GLY A 575 -0.745 8.985 1.169 1.00 0.00 O ATOM 0 H GLY A 575 -2.468 6.475 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.795 8.284 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.446 9.068 3.701 1.00 0.00 H new ATOM 175 N LYS A 576 -0.408 6.818 1.662 1.00 0.00 N ATOM 176 CA LYS A 576 0.400 6.566 0.480 1.00 0.00 C ATOM 177 C LYS A 576 -0.452 5.997 -0.650 1.00 0.00 C ATOM 178 O LYS A 576 -0.776 4.809 -0.659 1.00 0.00 O ATOM 179 CB LYS A 576 1.546 5.609 0.812 1.00 0.00 C ATOM 180 CG LYS A 576 2.885 6.041 0.235 1.00 0.00 C ATOM 181 CD LYS A 576 4.012 5.852 1.239 1.00 0.00 C ATOM 182 CE LYS A 576 4.059 6.989 2.249 1.00 0.00 C ATOM 183 NZ LYS A 576 5.396 7.643 2.286 1.00 0.00 N ATOM 0 H LYS A 576 -0.541 6.005 2.264 1.00 0.00 H new ATOM 0 HA LYS A 576 0.820 7.515 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.636 5.525 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.300 4.616 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.098 5.464 -0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.833 7.088 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.879 4.905 1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.964 5.794 0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 576 3.299 7.729 1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 576 3.815 6.605 3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.387 8.412 2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.118 6.943 2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.618 8.032 1.347 1.00 0.00 H new ATOM 197 N ARG A 577 -0.812 6.852 -1.601 1.00 0.00 N ATOM 198 CA ARG A 577 -1.628 6.434 -2.735 1.00 0.00 C ATOM 199 C ARG A 577 -0.755 5.951 -3.887 1.00 0.00 C ATOM 200 O ARG A 577 0.309 6.511 -4.150 1.00 0.00 O ATOM 201 CB ARG A 577 -2.519 7.587 -3.200 1.00 0.00 C ATOM 202 CG ARG A 577 -3.910 7.561 -2.589 1.00 0.00 C ATOM 203 CD ARG A 577 -4.736 8.761 -3.023 1.00 0.00 C ATOM 204 NE ARG A 577 -4.396 9.965 -2.267 1.00 0.00 N ATOM 205 CZ ARG A 577 -3.439 10.822 -2.620 1.00 0.00 C ATOM 206 NH1 ARG A 577 -2.716 10.612 -3.713 1.00 0.00 N ATOM 207 NH2 ARG A 577 -3.202 11.893 -1.874 1.00 0.00 N ATOM 0 H ARG A 577 -0.552 7.838 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.258 5.605 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -2.038 8.532 -2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.607 7.553 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.419 6.643 -2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.830 7.548 -1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.578 8.944 -4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.795 8.538 -2.892 1.00 0.00 H new ATOM 0 HE ARG A 577 -4.924 10.161 -1.417 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -2.891 9.789 -4.290 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -1.985 11.273 -3.976 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -3.752 12.059 -1.031 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -2.470 12.550 -2.143 1.00 0.00 H new ATOM 221 N PHE A 578 -1.211 4.906 -4.571 1.00 0.00 N ATOM 222 CA PHE A 578 -0.468 4.348 -5.692 1.00 0.00 C ATOM 223 C PHE A 578 -1.353 4.220 -6.925 1.00 0.00 C ATOM 224 O PHE A 578 -2.579 4.282 -6.834 1.00 0.00 O ATOM 225 CB PHE A 578 0.104 2.982 -5.324 1.00 0.00 C ATOM 226 CG PHE A 578 1.249 3.048 -4.356 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.241 4.008 -4.492 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.336 2.146 -3.312 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.296 4.063 -3.601 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.386 2.194 -2.422 1.00 0.00 C ATOM 231 CZ PHE A 578 3.370 3.153 -2.565 1.00 0.00 C ATOM 0 H PHE A 578 -2.090 4.430 -4.368 1.00 0.00 H new ATOM 0 HA PHE A 578 0.351 5.029 -5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.689 2.370 -4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.437 2.480 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.188 4.720 -5.303 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.570 1.394 -3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.061 4.816 -3.715 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.440 1.482 -1.612 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.195 3.191 -1.869 1.00 0.00 H new ATOM 241 N THR A 579 -0.718 4.043 -8.076 1.00 0.00 N ATOM 242 CA THR A 579 -1.437 3.907 -9.334 1.00 0.00 C ATOM 243 C THR A 579 -1.724 2.443 -9.660 1.00 0.00 C ATOM 244 O THR A 579 -2.423 2.146 -10.629 1.00 0.00 O ATOM 245 CB THR A 579 -0.630 4.536 -10.468 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.229 5.852 -10.129 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.389 4.607 -11.775 1.00 0.00 C ATOM 0 H THR A 579 0.297 3.990 -8.164 1.00 0.00 H new ATOM 0 HA THR A 579 -2.390 4.425 -9.229 1.00 0.00 H new ATOM 0 HB THR A 579 0.233 3.884 -10.604 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.288 6.237 -10.867 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.758 5.064 -12.538 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.667 3.601 -12.089 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.289 5.207 -11.641 1.00 0.00 H new ATOM 255 N ARG A 580 -1.185 1.527 -8.858 1.00 0.00 N ATOM 256 CA ARG A 580 -1.398 0.106 -9.091 1.00 0.00 C ATOM 257 C ARG A 580 -1.562 -0.641 -7.775 1.00 0.00 C ATOM 258 O ARG A 580 -0.828 -0.399 -6.817 1.00 0.00 O ATOM 259 CB ARG A 580 -0.229 -0.483 -9.882 1.00 0.00 C ATOM 260 CG ARG A 580 -0.244 -0.110 -11.356 1.00 0.00 C ATOM 261 CD ARG A 580 -0.497 -1.321 -12.240 1.00 0.00 C ATOM 262 NE ARG A 580 0.710 -1.746 -12.945 1.00 0.00 N ATOM 263 CZ ARG A 580 0.848 -2.933 -13.531 1.00 0.00 C ATOM 264 NH1 ARG A 580 -0.143 -3.816 -13.499 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.979 -3.238 -14.152 1.00 0.00 N ATOM 0 H ARG A 580 -0.603 1.744 -8.049 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.314 -0.008 -9.670 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.707 -0.143 -9.439 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.249 -1.569 -9.790 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -1.016 0.638 -11.534 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.709 0.345 -11.626 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.869 -2.144 -11.630 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.276 -1.084 -12.965 1.00 0.00 H new ATOM 0 HE ARG A 580 1.493 -1.094 -12.991 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -1.016 -3.586 -13.024 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -0.032 -4.724 -13.950 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.743 -2.563 -14.181 1.00 0.00 H new ATOM 0 HH22 ARG A 580 2.085 -4.148 -14.601 1.00 0.00 H new ATOM 279 N SER A 581 -2.526 -1.552 -7.737 1.00 0.00 N ATOM 280 CA SER A 581 -2.781 -2.336 -6.537 1.00 0.00 C ATOM 281 C SER A 581 -1.527 -3.095 -6.119 1.00 0.00 C ATOM 282 O SER A 581 -1.242 -3.237 -4.931 1.00 0.00 O ATOM 283 CB SER A 581 -3.931 -3.317 -6.776 1.00 0.00 C ATOM 284 OG SER A 581 -4.731 -3.458 -5.615 1.00 0.00 O ATOM 0 H SER A 581 -3.142 -1.765 -8.521 1.00 0.00 H new ATOM 0 HA SER A 581 -3.061 -1.654 -5.734 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.546 -2.966 -7.605 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.530 -4.288 -7.065 1.00 0.00 H new ATOM 0 HG SER A 581 -5.460 -4.089 -5.794 1.00 0.00 H new ATOM 290 N ASP A 582 -0.781 -3.577 -7.108 1.00 0.00 N ATOM 291 CA ASP A 582 0.447 -4.324 -6.856 1.00 0.00 C ATOM 292 C ASP A 582 1.389 -3.554 -5.938 1.00 0.00 C ATOM 293 O ASP A 582 2.085 -4.146 -5.113 1.00 0.00 O ATOM 294 CB ASP A 582 1.155 -4.634 -8.175 1.00 0.00 C ATOM 295 CG ASP A 582 0.522 -5.797 -8.913 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.685 -5.718 -9.224 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.234 -6.788 -9.181 1.00 0.00 O ATOM 0 H ASP A 582 -1.007 -3.463 -8.096 1.00 0.00 H new ATOM 0 HA ASP A 582 0.173 -5.255 -6.361 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.135 -3.749 -8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.203 -4.860 -7.977 1.00 0.00 H new ATOM 302 N GLU A 583 1.412 -2.233 -6.085 1.00 0.00 N ATOM 303 CA GLU A 583 2.278 -1.395 -5.264 1.00 0.00 C ATOM 304 C GLU A 583 2.027 -1.626 -3.794 1.00 0.00 C ATOM 305 O GLU A 583 2.938 -1.951 -3.043 1.00 0.00 O ATOM 306 CB GLU A 583 2.033 0.076 -5.560 1.00 0.00 C ATOM 307 CG GLU A 583 3.257 0.951 -5.345 1.00 0.00 C ATOM 308 CD GLU A 583 4.469 0.460 -6.113 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.285 -0.284 -7.099 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.601 0.820 -5.727 1.00 0.00 O ATOM 0 H GLU A 583 0.844 -1.722 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 583 3.307 -1.663 -5.506 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.699 0.180 -6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.223 0.436 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.027 1.972 -5.651 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.494 0.982 -4.282 1.00 0.00 H new ATOM 317 N LEU A 584 0.784 -1.445 -3.390 1.00 0.00 N ATOM 318 CA LEU A 584 0.421 -1.621 -1.995 1.00 0.00 C ATOM 319 C LEU A 584 0.797 -3.011 -1.501 1.00 0.00 C ATOM 320 O LEU A 584 1.162 -3.184 -0.342 1.00 0.00 O ATOM 321 CB LEU A 584 -1.068 -1.350 -1.776 1.00 0.00 C ATOM 322 CG LEU A 584 -2.014 -2.439 -2.284 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.774 -3.069 -1.127 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.979 -1.866 -3.310 1.00 0.00 C ATOM 0 H LEU A 584 0.013 -1.178 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 584 0.985 -0.893 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.242 -1.210 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.325 -0.411 -2.266 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.420 -3.216 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.442 -3.841 -1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.067 -3.514 -0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.358 -2.304 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.646 -2.653 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.567 -1.071 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.417 -1.463 -4.153 1.00 0.00 H new ATOM 336 N GLN A 585 0.726 -3.998 -2.385 1.00 0.00 N ATOM 337 CA GLN A 585 1.081 -5.357 -2.015 1.00 0.00 C ATOM 338 C GLN A 585 2.554 -5.423 -1.636 1.00 0.00 C ATOM 339 O GLN A 585 2.910 -5.867 -0.545 1.00 0.00 O ATOM 340 CB GLN A 585 0.787 -6.322 -3.166 1.00 0.00 C ATOM 341 CG GLN A 585 -0.550 -7.035 -3.034 1.00 0.00 C ATOM 342 CD GLN A 585 -1.403 -6.916 -4.281 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.476 -5.713 -4.838 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -1.990 -7.896 -4.741 1.00 0.00 N flip ATOM 0 H GLN A 585 0.428 -3.883 -3.354 1.00 0.00 H new ATOM 0 HA GLN A 585 0.479 -5.654 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.804 -5.770 -4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.582 -7.065 -3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.375 -8.089 -2.818 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.095 -6.622 -2.185 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.907 -8.803 -4.281 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.560 -7.801 -5.582 1.00 0.00 H new ATOM 353 N ARG A 586 3.406 -4.975 -2.549 1.00 0.00 N ATOM 354 CA ARG A 586 4.841 -4.975 -2.320 1.00 0.00 C ATOM 355 C ARG A 586 5.261 -3.903 -1.314 1.00 0.00 C ATOM 356 O ARG A 586 6.131 -4.140 -0.476 1.00 0.00 O ATOM 357 CB ARG A 586 5.589 -4.787 -3.634 1.00 0.00 C ATOM 358 CG ARG A 586 5.256 -3.494 -4.364 1.00 0.00 C ATOM 359 CD ARG A 586 6.434 -3.002 -5.188 1.00 0.00 C ATOM 360 NE ARG A 586 7.293 -2.098 -4.428 1.00 0.00 N ATOM 361 CZ ARG A 586 8.181 -1.276 -4.983 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.331 -1.243 -6.301 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.921 -0.485 -4.217 1.00 0.00 N ATOM 0 H ARG A 586 3.125 -4.606 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 586 5.102 -5.944 -1.895 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.660 -4.813 -3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.366 -5.629 -4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.396 -3.653 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.971 -2.729 -3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.019 -3.856 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.066 -2.490 -6.077 1.00 0.00 H new ATOM 0 HE ARG A 586 7.208 -2.096 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.764 -1.849 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.013 -0.611 -6.721 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.809 -0.507 -3.203 1.00 0.00 H new ATOM 0 HH22 ARG A 586 9.602 0.145 -4.642 1.00 0.00 H new ATOM 377 N HIS A 587 4.645 -2.724 -1.397 1.00 0.00 N ATOM 378 CA HIS A 587 4.976 -1.636 -0.485 1.00 0.00 C ATOM 379 C HIS A 587 4.602 -2.029 0.935 1.00 0.00 C ATOM 380 O HIS A 587 5.400 -1.885 1.862 1.00 0.00 O ATOM 381 CB HIS A 587 4.275 -0.335 -0.914 1.00 0.00 C ATOM 382 CG HIS A 587 3.470 0.327 0.162 1.00 0.00 C ATOM 383 ND1 HIS A 587 2.230 0.033 0.615 1.00 0.00 N flip ATOM 384 CD2 HIS A 587 3.894 1.418 0.886 1.00 0.00 C flip ATOM 385 CE1 HIS A 587 1.881 0.936 1.618 1.00 0.00 C flip ATOM 386 NE2 HIS A 587 2.915 1.748 1.741 1.00 0.00 N flip ATOM 0 H HIS A 587 3.921 -2.502 -2.080 1.00 0.00 H new ATOM 0 HA HIS A 587 6.050 -1.452 -0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 587 5.029 0.368 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.620 -0.553 -1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 587 4.845 1.919 0.784 1.00 0.00 H new ATOM 0 HE1 HIS A 587 0.958 0.965 2.178 1.00 0.00 H new ATOM 0 HE2 HIS A 587 2.963 2.525 2.400 1.00 0.00 H new ATOM 394 N LYS A 588 3.394 -2.556 1.097 1.00 0.00 N ATOM 395 CA LYS A 588 2.940 -2.999 2.403 1.00 0.00 C ATOM 396 C LYS A 588 3.793 -4.176 2.862 1.00 0.00 C ATOM 397 O LYS A 588 4.020 -4.378 4.055 1.00 0.00 O ATOM 398 CB LYS A 588 1.462 -3.399 2.358 1.00 0.00 C ATOM 399 CG LYS A 588 1.206 -4.799 1.815 1.00 0.00 C ATOM 400 CD LYS A 588 0.867 -5.778 2.927 1.00 0.00 C ATOM 401 CE LYS A 588 0.278 -7.066 2.374 1.00 0.00 C ATOM 402 NZ LYS A 588 0.067 -8.084 3.441 1.00 0.00 N ATOM 0 H LYS A 588 2.718 -2.685 0.344 1.00 0.00 H new ATOM 0 HA LYS A 588 3.044 -2.177 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 588 1.049 -3.332 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.922 -2.679 1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.387 -4.767 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 588 2.088 -5.148 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 588 1.766 -6.004 3.501 1.00 0.00 H new ATOM 0 HD3 LYS A 588 0.157 -5.318 3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.672 -6.850 1.885 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.943 -7.472 1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -0.336 -8.947 3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 0.977 -8.309 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -0.588 -7.707 4.155 1.00 0.00 H new ATOM 416 N ARG A 589 4.263 -4.947 1.882 1.00 0.00 N ATOM 417 CA ARG A 589 5.099 -6.116 2.131 1.00 0.00 C ATOM 418 C ARG A 589 6.210 -5.796 3.125 1.00 0.00 C ATOM 419 O ARG A 589 6.663 -6.666 3.869 1.00 0.00 O ATOM 420 CB ARG A 589 5.705 -6.619 0.819 1.00 0.00 C ATOM 421 CG ARG A 589 5.653 -8.130 0.666 1.00 0.00 C ATOM 422 CD ARG A 589 4.222 -8.630 0.558 1.00 0.00 C ATOM 423 NE ARG A 589 4.143 -9.923 -0.118 1.00 0.00 N ATOM 424 CZ ARG A 589 4.358 -10.093 -1.421 1.00 0.00 C ATOM 425 NH1 ARG A 589 4.666 -9.057 -2.191 1.00 0.00 N ATOM 426 NH2 ARG A 589 4.265 -11.303 -1.955 1.00 0.00 N ATOM 0 H ARG A 589 4.074 -4.777 0.894 1.00 0.00 H new ATOM 0 HA ARG A 589 4.469 -6.895 2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.176 -6.159 -0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.743 -6.291 0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.211 -8.426 -0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.140 -8.600 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.792 -8.716 1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.623 -7.900 0.014 1.00 0.00 H new ATOM 0 HE ARG A 589 3.909 -10.744 0.441 1.00 0.00 H new ATOM 0 HH11 ARG A 589 4.739 -8.124 -1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 589 4.830 -9.194 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.029 -12.103 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 589 4.430 -11.434 -2.953 1.00 0.00 H new ATOM 440 N THR A 590 6.646 -4.542 3.128 1.00 0.00 N ATOM 441 CA THR A 590 7.706 -4.104 4.028 1.00 0.00 C ATOM 442 C THR A 590 7.288 -2.853 4.790 1.00 0.00 C ATOM 443 O THR A 590 8.091 -1.944 5.003 1.00 0.00 O ATOM 444 CB THR A 590 8.991 -3.832 3.243 1.00 0.00 C ATOM 445 OG1 THR A 590 9.997 -3.312 4.094 1.00 0.00 O ATOM 446 CG2 THR A 590 8.801 -2.853 2.104 1.00 0.00 C ATOM 0 H THR A 590 6.282 -3.811 2.517 1.00 0.00 H new ATOM 0 HA THR A 590 7.891 -4.902 4.748 1.00 0.00 H new ATOM 0 HB THR A 590 9.285 -4.795 2.827 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.662 -2.509 4.544 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.750 -2.705 1.589 1.00 0.00 H new ATOM 0 HG22 THR A 590 8.066 -3.249 1.403 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.450 -1.900 2.499 1.00 0.00 H new ATOM 454 N HIS A 591 6.024 -2.811 5.197 1.00 0.00 N ATOM 455 CA HIS A 591 5.499 -1.667 5.932 1.00 0.00 C ATOM 456 C HIS A 591 4.197 -2.034 6.643 1.00 0.00 C ATOM 457 O HIS A 591 3.139 -2.119 6.021 1.00 0.00 O ATOM 458 CB HIS A 591 5.296 -0.486 4.970 1.00 0.00 C ATOM 459 CG HIS A 591 4.062 0.327 5.221 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.853 1.089 6.350 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.968 0.503 4.443 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.663 1.692 6.221 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.087 1.372 5.078 1.00 0.00 N ATOM 0 H HIS A 591 5.346 -3.554 5.031 1.00 0.00 H new ATOM 0 HA HIS A 591 6.217 -1.372 6.697 1.00 0.00 H new ATOM 0 HB2 HIS A 591 6.165 0.169 5.034 1.00 0.00 H new ATOM 0 HB3 HIS A 591 5.260 -0.869 3.950 1.00 0.00 H new ATOM 0 HD1 HIS A 591 4.490 1.178 7.142 1.00 0.00 H new ATOM 0 HD2 HIS A 591 2.805 0.041 3.480 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.232 2.354 6.957 1.00 0.00 H new