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 -131:sc= -2.38 USER MOD Set 1.2: A 574 CYS SG : rot 113:sc= 1.79 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -3.83 K(o=-5.9,f=-6.7) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -1.46 K(o=-5.9,f=-16!) USER MOD Single : A 568 MET CE :methyl -160:sc= -2.54! (180deg=-4.15!) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.0333 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 -54:sc= 1.02 USER MOD Single : A 585 GLN : amide:sc= -6.85! C(o=-6.9!,f=-7.7!) USER MOD Single : A 588 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00983) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.185 4.320 -8.641 1.00 0.00 N ATOM 28 CA PRO A 566 -7.961 3.932 -7.463 1.00 0.00 C ATOM 29 C PRO A 566 -7.204 2.969 -6.552 1.00 0.00 C ATOM 30 O PRO A 566 -7.745 1.946 -6.130 1.00 0.00 O ATOM 31 CB PRO A 566 -9.174 3.242 -8.078 1.00 0.00 C ATOM 32 CG PRO A 566 -8.650 2.613 -9.324 1.00 0.00 C ATOM 33 CD PRO A 566 -7.537 3.503 -9.820 1.00 0.00 C ATOM 0 HA PRO A 566 -8.201 4.783 -6.826 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.592 2.496 -7.402 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.969 3.955 -8.297 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.282 1.607 -9.125 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.437 2.522 -10.073 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.685 2.920 -10.171 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.864 4.124 -10.654 1.00 0.00 H new ATOM 41 N PHE A 567 -5.953 3.300 -6.250 1.00 0.00 N ATOM 42 CA PHE A 567 -5.127 2.464 -5.387 1.00 0.00 C ATOM 43 C PHE A 567 -4.497 3.292 -4.274 1.00 0.00 C ATOM 44 O PHE A 567 -3.542 4.033 -4.504 1.00 0.00 O ATOM 45 CB PHE A 567 -4.035 1.772 -6.206 1.00 0.00 C ATOM 46 CG PHE A 567 -4.559 1.045 -7.412 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.438 -0.017 -7.270 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.172 1.425 -8.687 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.921 -0.687 -8.378 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.652 0.759 -9.799 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.528 -0.298 -9.644 1.00 0.00 C ATOM 0 H PHE A 567 -5.489 4.142 -6.590 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.766 1.706 -4.935 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.307 2.517 -6.528 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.506 1.065 -5.567 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.749 -0.324 -6.282 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.488 2.251 -8.813 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.605 -1.514 -8.254 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.343 1.064 -10.788 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.905 -0.819 -10.511 1.00 0.00 H new ATOM 61 N MET A 568 -5.038 3.165 -3.066 1.00 0.00 N ATOM 62 CA MET A 568 -4.525 3.907 -1.921 1.00 0.00 C ATOM 63 C MET A 568 -4.676 3.103 -0.634 1.00 0.00 C ATOM 64 O MET A 568 -5.785 2.731 -0.251 1.00 0.00 O ATOM 65 CB MET A 568 -5.256 5.244 -1.785 1.00 0.00 C ATOM 66 CG MET A 568 -6.770 5.117 -1.818 1.00 0.00 C ATOM 67 SD MET A 568 -7.500 5.097 -0.170 1.00 0.00 S ATOM 68 CE MET A 568 -8.762 3.842 -0.374 1.00 0.00 C ATOM 0 H MET A 568 -5.829 2.557 -2.856 1.00 0.00 H new ATOM 0 HA MET A 568 -3.464 4.092 -2.089 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.960 5.717 -0.848 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.938 5.906 -2.590 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.188 5.948 -2.387 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.043 4.202 -2.343 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.515 3.953 0.406 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.232 3.954 -1.351 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.308 2.854 -0.301 1.00 0.00 H new ATOM 78 N CYS A 569 -3.556 2.844 0.035 1.00 0.00 N ATOM 79 CA CYS A 569 -3.576 2.092 1.284 1.00 0.00 C ATOM 80 C CYS A 569 -4.431 2.828 2.320 1.00 0.00 C ATOM 81 O CYS A 569 -4.215 4.010 2.588 1.00 0.00 O ATOM 82 CB CYS A 569 -2.136 1.859 1.790 1.00 0.00 C ATOM 83 SG CYS A 569 -1.642 2.853 3.221 1.00 0.00 S ATOM 0 H CYS A 569 -2.628 3.142 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.025 1.114 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.026 0.805 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.445 2.063 0.972 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.495 3.417 2.982 1.00 0.00 H new ATOM 88 N THR A 570 -5.419 2.132 2.877 1.00 0.00 N ATOM 89 CA THR A 570 -6.320 2.733 3.858 1.00 0.00 C ATOM 90 C THR A 570 -5.839 2.507 5.289 1.00 0.00 C ATOM 91 O THR A 570 -6.644 2.285 6.194 1.00 0.00 O ATOM 92 CB THR A 570 -7.731 2.165 3.691 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.683 0.780 3.403 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.521 2.837 2.589 1.00 0.00 C ATOM 0 H THR A 570 -5.616 1.154 2.667 1.00 0.00 H new ATOM 0 HA THR A 570 -6.331 3.808 3.677 1.00 0.00 H new ATOM 0 HB THR A 570 -8.232 2.353 4.641 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.595 0.435 3.302 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.511 2.386 2.525 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.620 3.900 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 570 -8.002 2.709 1.639 1.00 0.00 H new ATOM 102 N TRP A 571 -4.528 2.567 5.495 1.00 0.00 N ATOM 103 CA TRP A 571 -3.959 2.370 6.822 1.00 0.00 C ATOM 104 C TRP A 571 -4.384 3.485 7.774 1.00 0.00 C ATOM 105 O TRP A 571 -4.956 4.490 7.354 1.00 0.00 O ATOM 106 CB TRP A 571 -2.435 2.289 6.740 1.00 0.00 C ATOM 107 CG TRP A 571 -1.949 0.889 6.544 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.109 0.188 7.360 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.287 0.012 5.465 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.907 -1.074 6.855 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.620 -1.204 5.692 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.091 0.138 4.329 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.736 -2.286 4.825 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.203 -0.934 3.470 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.531 -2.131 3.722 1.00 0.00 C ATOM 0 H TRP A 571 -3.842 2.750 4.763 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.340 1.428 7.217 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.085 2.911 5.916 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.002 2.696 7.654 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.668 0.569 8.269 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.322 -1.796 7.277 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.616 1.060 4.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.218 -3.214 5.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.820 -0.846 2.588 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.641 -2.954 3.031 1.00 0.00 H new ATOM 126 N SER A 572 -4.109 3.292 9.061 1.00 0.00 N ATOM 127 CA SER A 572 -4.470 4.271 10.083 1.00 0.00 C ATOM 128 C SER A 572 -3.967 5.667 9.728 1.00 0.00 C ATOM 129 O SER A 572 -4.709 6.645 9.822 1.00 0.00 O ATOM 130 CB SER A 572 -3.909 3.846 11.442 1.00 0.00 C ATOM 131 OG SER A 572 -4.905 3.221 12.233 1.00 0.00 O ATOM 0 H SER A 572 -3.636 2.464 9.422 1.00 0.00 H new ATOM 0 HA SER A 572 -5.558 4.309 10.134 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.074 3.161 11.296 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.518 4.718 11.966 1.00 0.00 H new ATOM 0 HG SER A 572 -4.521 2.958 13.095 1.00 0.00 H new ATOM 137 N TYR A 573 -2.705 5.757 9.322 1.00 0.00 N ATOM 138 CA TYR A 573 -2.114 7.041 8.960 1.00 0.00 C ATOM 139 C TYR A 573 -0.862 6.850 8.110 1.00 0.00 C ATOM 140 O TYR A 573 0.258 7.058 8.578 1.00 0.00 O ATOM 141 CB TYR A 573 -1.777 7.844 10.218 1.00 0.00 C ATOM 142 CG TYR A 573 -2.821 8.878 10.574 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.347 9.724 9.605 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.281 9.009 11.878 1.00 0.00 C ATOM 145 CE1 TYR A 573 -4.301 10.671 9.926 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.235 9.952 12.207 1.00 0.00 C ATOM 147 CZ TYR A 573 -4.742 10.781 11.228 1.00 0.00 C ATOM 148 OH TYR A 573 -5.692 11.722 11.552 1.00 0.00 O ATOM 0 H TYR A 573 -2.074 4.960 9.235 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.845 7.593 8.370 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.657 7.157 11.056 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.818 8.342 10.075 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.005 9.640 8.584 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -2.886 8.363 12.648 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.699 11.321 9.161 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -4.582 10.040 13.226 1.00 0.00 H new ATOM 0 HH TYR A 573 -5.893 11.667 12.510 1.00 0.00 H new ATOM 158 N CYS A 574 -1.060 6.458 6.857 1.00 0.00 N ATOM 159 CA CYS A 574 0.050 6.246 5.937 1.00 0.00 C ATOM 160 C CYS A 574 0.193 7.432 4.989 1.00 0.00 C ATOM 161 O CYS A 574 1.294 7.940 4.773 1.00 0.00 O ATOM 162 CB CYS A 574 -0.163 4.959 5.137 1.00 0.00 C ATOM 163 SG CYS A 574 1.128 4.623 3.915 1.00 0.00 S ATOM 0 H CYS A 574 -1.980 6.280 6.455 1.00 0.00 H new ATOM 0 HA CYS A 574 0.967 6.153 6.520 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.219 4.119 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.124 5.017 4.627 1.00 0.00 H new ATOM 0 HG CYS A 574 1.794 3.563 4.267 1.00 0.00 H new ATOM 168 N GLY A 575 -0.930 7.870 4.429 1.00 0.00 N ATOM 169 CA GLY A 575 -0.915 8.995 3.513 1.00 0.00 C ATOM 170 C GLY A 575 -0.020 8.758 2.314 1.00 0.00 C ATOM 171 O GLY A 575 0.977 9.456 2.129 1.00 0.00 O ATOM 0 H GLY A 575 -1.851 7.465 4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.931 9.193 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.578 9.886 4.043 1.00 0.00 H new ATOM 175 N LYS A 576 -0.376 7.774 1.494 1.00 0.00 N ATOM 176 CA LYS A 576 0.401 7.454 0.308 1.00 0.00 C ATOM 177 C LYS A 576 -0.464 6.764 -0.740 1.00 0.00 C ATOM 178 O LYS A 576 -1.080 5.733 -0.471 1.00 0.00 O ATOM 179 CB LYS A 576 1.592 6.566 0.674 1.00 0.00 C ATOM 180 CG LYS A 576 2.803 6.771 -0.222 1.00 0.00 C ATOM 181 CD LYS A 576 4.066 6.199 0.404 1.00 0.00 C ATOM 182 CE LYS A 576 5.098 7.283 0.672 1.00 0.00 C ATOM 183 NZ LYS A 576 5.021 7.790 2.070 1.00 0.00 N ATOM 0 H LYS A 576 -1.198 7.186 1.632 1.00 0.00 H new ATOM 0 HA LYS A 576 0.773 8.388 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.878 6.763 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.285 5.521 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.627 6.296 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.940 7.836 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.814 5.696 1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.492 5.446 -0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 576 6.096 6.888 0.484 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.946 8.109 -0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.741 8.527 2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 4.077 8.190 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.192 7.007 2.733 1.00 0.00 H new ATOM 197 N ARG A 577 -0.504 7.339 -1.938 1.00 0.00 N ATOM 198 CA ARG A 577 -1.293 6.778 -3.027 1.00 0.00 C ATOM 199 C ARG A 577 -0.466 5.783 -3.833 1.00 0.00 C ATOM 200 O ARG A 577 0.761 5.754 -3.730 1.00 0.00 O ATOM 201 CB ARG A 577 -1.815 7.892 -3.936 1.00 0.00 C ATOM 202 CG ARG A 577 -3.294 8.183 -3.743 1.00 0.00 C ATOM 203 CD ARG A 577 -4.022 8.288 -5.074 1.00 0.00 C ATOM 204 NE ARG A 577 -5.447 8.562 -4.899 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.944 9.771 -4.649 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.137 10.819 -4.537 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.252 9.933 -4.509 1.00 0.00 N ATOM 0 H ARG A 577 0.001 8.192 -2.178 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.144 6.250 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.245 8.802 -3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.639 7.615 -4.976 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.745 7.394 -3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.413 9.114 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.571 9.080 -5.672 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.897 7.359 -5.630 1.00 0.00 H new ATOM 0 HE ARG A 577 -6.099 7.781 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.129 10.700 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -5.524 11.743 -4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.877 9.131 -4.593 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.634 10.859 -4.317 1.00 0.00 H new ATOM 221 N PHE A 578 -1.143 4.960 -4.626 1.00 0.00 N ATOM 222 CA PHE A 578 -0.464 3.958 -5.436 1.00 0.00 C ATOM 223 C PHE A 578 -1.062 3.874 -6.834 1.00 0.00 C ATOM 224 O PHE A 578 -2.167 4.358 -7.082 1.00 0.00 O ATOM 225 CB PHE A 578 -0.546 2.594 -4.754 1.00 0.00 C ATOM 226 CG PHE A 578 0.014 2.593 -3.362 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.711 3.117 -2.307 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.269 2.069 -3.113 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.194 3.118 -1.026 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.793 2.065 -1.837 1.00 0.00 C ATOM 231 CZ PHE A 578 1.061 2.591 -0.791 1.00 0.00 C ATOM 0 H PHE A 578 -2.158 4.967 -4.725 1.00 0.00 H new ATOM 0 HA PHE A 578 0.580 4.256 -5.533 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.588 2.275 -4.720 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.008 1.862 -5.356 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.693 3.530 -2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.846 1.658 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.770 3.530 -0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.774 1.651 -1.656 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.469 2.590 0.209 1.00 0.00 H new ATOM 241 N THR A 579 -0.321 3.252 -7.745 1.00 0.00 N ATOM 242 CA THR A 579 -0.769 3.094 -9.122 1.00 0.00 C ATOM 243 C THR A 579 -1.152 1.644 -9.413 1.00 0.00 C ATOM 244 O THR A 579 -1.820 1.359 -10.406 1.00 0.00 O ATOM 245 CB THR A 579 0.324 3.549 -10.089 1.00 0.00 C ATOM 246 OG1 THR A 579 0.764 4.857 -9.770 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.120 3.555 -11.536 1.00 0.00 C ATOM 0 H THR A 579 0.596 2.848 -7.552 1.00 0.00 H new ATOM 0 HA THR A 579 -1.653 3.716 -9.262 1.00 0.00 H new ATOM 0 HB THR A 579 1.129 2.823 -9.976 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.464 5.129 -10.399 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.703 3.888 -12.168 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.419 2.549 -11.829 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.965 4.233 -11.654 1.00 0.00 H new ATOM 255 N ARG A 580 -0.728 0.729 -8.542 1.00 0.00 N ATOM 256 CA ARG A 580 -1.034 -0.686 -8.716 1.00 0.00 C ATOM 257 C ARG A 580 -1.357 -1.336 -7.376 1.00 0.00 C ATOM 258 O ARG A 580 -0.722 -1.043 -6.362 1.00 0.00 O ATOM 259 CB ARG A 580 0.142 -1.407 -9.378 1.00 0.00 C ATOM 260 CG ARG A 580 0.389 -0.976 -10.814 1.00 0.00 C ATOM 261 CD ARG A 580 -0.745 -1.408 -11.731 1.00 0.00 C ATOM 262 NE ARG A 580 -1.071 -0.383 -12.720 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.379 -0.187 -13.840 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.677 -0.943 -14.119 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.744 0.767 -14.685 1.00 0.00 N ATOM 0 H ARG A 580 -0.174 0.943 -7.713 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.908 -0.769 -9.362 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.044 -1.227 -8.793 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.042 -2.481 -9.356 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.499 0.108 -10.856 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.327 -1.405 -11.167 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.466 -2.329 -12.242 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.629 -1.630 -11.134 1.00 0.00 H new ATOM 0 HE ARG A 580 -1.876 0.217 -12.542 1.00 0.00 H new ATOM 0 HH11 ARG A 580 0.962 -1.679 -13.473 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.203 -0.787 -14.979 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -1.555 1.350 -14.477 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -0.214 0.918 -15.544 1.00 0.00 H new ATOM 279 N SER A 581 -2.350 -2.218 -7.377 1.00 0.00 N ATOM 280 CA SER A 581 -2.761 -2.908 -6.161 1.00 0.00 C ATOM 281 C SER A 581 -1.600 -3.689 -5.555 1.00 0.00 C ATOM 282 O SER A 581 -1.430 -3.719 -4.339 1.00 0.00 O ATOM 283 CB SER A 581 -3.928 -3.853 -6.457 1.00 0.00 C ATOM 284 OG SER A 581 -4.615 -3.464 -7.634 1.00 0.00 O ATOM 0 H SER A 581 -2.885 -2.472 -8.207 1.00 0.00 H new ATOM 0 HA SER A 581 -3.083 -2.157 -5.439 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.556 -4.871 -6.570 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.619 -3.858 -5.614 1.00 0.00 H new ATOM 0 HG SER A 581 -4.889 -2.526 -7.558 1.00 0.00 H new ATOM 290 N ASP A 582 -0.802 -4.320 -6.411 1.00 0.00 N ATOM 291 CA ASP A 582 0.341 -5.107 -5.959 1.00 0.00 C ATOM 292 C ASP A 582 1.239 -4.294 -5.034 1.00 0.00 C ATOM 293 O ASP A 582 1.826 -4.831 -4.095 1.00 0.00 O ATOM 294 CB ASP A 582 1.147 -5.606 -7.159 1.00 0.00 C ATOM 295 CG ASP A 582 0.784 -7.025 -7.550 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.232 -7.206 -8.254 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.514 -7.956 -7.151 1.00 0.00 O ATOM 0 H ASP A 582 -0.926 -4.302 -7.423 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.041 -5.962 -5.401 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.977 -4.944 -8.008 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.210 -5.558 -6.924 1.00 0.00 H new ATOM 302 N GLU A 583 1.336 -2.996 -5.298 1.00 0.00 N ATOM 303 CA GLU A 583 2.158 -2.115 -4.478 1.00 0.00 C ATOM 304 C GLU A 583 1.738 -2.179 -3.032 1.00 0.00 C ATOM 305 O GLU A 583 2.548 -2.444 -2.154 1.00 0.00 O ATOM 306 CB GLU A 583 2.054 -0.674 -4.960 1.00 0.00 C ATOM 307 CG GLU A 583 3.347 0.108 -4.796 1.00 0.00 C ATOM 308 CD GLU A 583 4.527 -0.568 -5.465 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.524 -0.673 -6.710 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.455 -0.992 -4.745 1.00 0.00 O ATOM 0 H GLU A 583 0.858 -2.532 -6.070 1.00 0.00 H new ATOM 0 HA GLU A 583 3.190 -2.454 -4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.765 -0.669 -6.011 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.260 -0.170 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.219 1.106 -5.215 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.559 0.233 -3.734 1.00 0.00 H new ATOM 317 N LEU A 584 0.468 -1.927 -2.788 1.00 0.00 N ATOM 318 CA LEU A 584 -0.051 -1.944 -1.434 1.00 0.00 C ATOM 319 C LEU A 584 0.271 -3.257 -0.741 1.00 0.00 C ATOM 320 O LEU A 584 0.501 -3.282 0.464 1.00 0.00 O ATOM 321 CB LEU A 584 -1.561 -1.698 -1.430 1.00 0.00 C ATOM 322 CG LEU A 584 -2.023 -0.498 -2.261 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.205 -0.878 -3.141 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.385 0.670 -1.356 1.00 0.00 C ATOM 0 H LEU A 584 -0.222 -1.709 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 584 0.434 -1.139 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.061 -2.592 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.888 -1.555 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.200 -0.191 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.518 -0.012 -3.724 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.912 -1.682 -3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.032 -1.213 -2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.711 1.514 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.191 0.374 -0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.513 0.960 -0.770 1.00 0.00 H new ATOM 336 N GLN A 585 0.306 -4.342 -1.500 1.00 0.00 N ATOM 337 CA GLN A 585 0.619 -5.638 -0.927 1.00 0.00 C ATOM 338 C GLN A 585 2.058 -5.649 -0.432 1.00 0.00 C ATOM 339 O GLN A 585 2.325 -5.926 0.737 1.00 0.00 O ATOM 340 CB GLN A 585 0.401 -6.749 -1.955 1.00 0.00 C ATOM 341 CG GLN A 585 -1.064 -7.093 -2.171 1.00 0.00 C ATOM 342 CD GLN A 585 -1.798 -6.032 -2.967 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.040 -6.194 -4.163 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.156 -4.936 -2.306 1.00 0.00 N ATOM 0 H GLN A 585 0.123 -4.350 -2.503 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.048 -5.819 -0.084 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.839 -6.445 -2.906 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.933 -7.644 -1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.137 -8.048 -2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.551 -7.219 -1.204 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.935 -4.843 -1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.652 -4.188 -2.790 1.00 0.00 H new ATOM 353 N ARG A 586 2.983 -5.343 -1.333 1.00 0.00 N ATOM 354 CA ARG A 586 4.396 -5.312 -0.996 1.00 0.00 C ATOM 355 C ARG A 586 4.756 -4.106 -0.133 1.00 0.00 C ATOM 356 O ARG A 586 5.583 -4.212 0.772 1.00 0.00 O ATOM 357 CB ARG A 586 5.246 -5.319 -2.256 1.00 0.00 C ATOM 358 CG ARG A 586 4.963 -4.165 -3.206 1.00 0.00 C ATOM 359 CD ARG A 586 6.217 -3.736 -3.950 1.00 0.00 C ATOM 360 NE ARG A 586 5.952 -3.467 -5.362 1.00 0.00 N ATOM 361 CZ ARG A 586 6.903 -3.366 -6.288 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.180 -3.510 -5.956 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.577 -3.121 -7.550 1.00 0.00 N ATOM 0 H ARG A 586 2.777 -5.112 -2.305 1.00 0.00 H new ATOM 0 HA ARG A 586 4.604 -6.210 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.298 -5.291 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.084 -6.258 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.197 -4.462 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.564 -3.320 -2.645 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.628 -2.842 -3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.973 -4.516 -3.866 1.00 0.00 H new ATOM 0 HE ARG A 586 4.982 -3.350 -5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.437 -3.699 -4.987 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.904 -3.432 -6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.597 -3.010 -7.811 1.00 0.00 H new ATOM 0 HH22 ARG A 586 7.306 -3.044 -8.259 1.00 0.00 H new ATOM 377 N HIS A 587 4.142 -2.956 -0.408 1.00 0.00 N ATOM 378 CA HIS A 587 4.430 -1.760 0.367 1.00 0.00 C ATOM 379 C HIS A 587 3.961 -1.970 1.795 1.00 0.00 C ATOM 380 O HIS A 587 4.671 -1.647 2.747 1.00 0.00 O ATOM 381 CB HIS A 587 3.775 -0.517 -0.255 1.00 0.00 C ATOM 382 CG HIS A 587 3.040 0.340 0.727 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.607 1.392 1.411 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.757 0.264 1.148 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.668 1.912 2.213 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.524 1.263 2.091 1.00 0.00 N ATOM 0 H HIS A 587 3.453 -2.832 -1.150 1.00 0.00 H new ATOM 0 HA HIS A 587 5.506 -1.585 0.363 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.545 0.083 -0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.082 -0.835 -1.034 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.028 -0.457 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.826 2.752 2.873 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.652 1.453 2.584 1.00 0.00 H new ATOM 394 N LYS A 588 2.769 -2.544 1.941 1.00 0.00 N ATOM 395 CA LYS A 588 2.240 -2.822 3.262 1.00 0.00 C ATOM 396 C LYS A 588 3.195 -3.764 3.988 1.00 0.00 C ATOM 397 O LYS A 588 3.352 -3.708 5.207 1.00 0.00 O ATOM 398 CB LYS A 588 0.838 -3.438 3.187 1.00 0.00 C ATOM 399 CG LYS A 588 0.798 -4.899 2.749 1.00 0.00 C ATOM 400 CD LYS A 588 -0.099 -5.726 3.655 1.00 0.00 C ATOM 401 CE LYS A 588 -1.501 -5.858 3.082 1.00 0.00 C ATOM 402 NZ LYS A 588 -1.639 -7.068 2.225 1.00 0.00 N ATOM 0 H LYS A 588 2.163 -2.820 1.169 1.00 0.00 H new ATOM 0 HA LYS A 588 2.153 -1.884 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.368 -3.355 4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.236 -2.850 2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.438 -4.963 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.807 -5.311 2.759 1.00 0.00 H new ATOM 0 HD2 LYS A 588 0.334 -6.717 3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.150 -5.262 4.640 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.223 -5.906 3.897 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.739 -4.970 2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.594 -7.095 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.933 -7.035 1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -1.487 -7.921 2.801 1.00 0.00 H new ATOM 416 N ARG A 589 3.835 -4.627 3.198 1.00 0.00 N ATOM 417 CA ARG A 589 4.794 -5.597 3.709 1.00 0.00 C ATOM 418 C ARG A 589 5.831 -4.917 4.599 1.00 0.00 C ATOM 419 O ARG A 589 6.390 -5.535 5.506 1.00 0.00 O ATOM 420 CB ARG A 589 5.488 -6.314 2.547 1.00 0.00 C ATOM 421 CG ARG A 589 5.561 -7.822 2.720 1.00 0.00 C ATOM 422 CD ARG A 589 4.263 -8.493 2.297 1.00 0.00 C ATOM 423 NE ARG A 589 4.490 -9.823 1.736 1.00 0.00 N ATOM 424 CZ ARG A 589 4.956 -10.041 0.508 1.00 0.00 C ATOM 425 NH1 ARG A 589 5.246 -9.021 -0.290 1.00 0.00 N ATOM 426 NH2 ARG A 589 5.132 -11.283 0.077 1.00 0.00 N ATOM 0 H ARG A 589 3.701 -4.670 2.188 1.00 0.00 H new ATOM 0 HA ARG A 589 4.254 -6.330 4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.957 -6.088 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.498 -5.920 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.387 -8.218 2.129 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.773 -8.060 3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.599 -8.571 3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.757 -7.870 1.559 1.00 0.00 H new ATOM 0 HE ARG A 589 4.279 -10.632 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 589 5.112 -8.064 0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 589 5.603 -9.194 -1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.910 -12.070 0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 589 5.489 -11.451 -0.864 1.00 0.00 H new ATOM 440 N THR A 590 6.081 -3.638 4.331 1.00 0.00 N ATOM 441 CA THR A 590 7.047 -2.866 5.102 1.00 0.00 C ATOM 442 C THR A 590 6.360 -1.717 5.836 1.00 0.00 C ATOM 443 O THR A 590 6.979 -0.693 6.126 1.00 0.00 O ATOM 444 CB THR A 590 8.140 -2.318 4.180 1.00 0.00 C ATOM 445 OG1 THR A 590 7.746 -2.412 2.822 1.00 0.00 O ATOM 446 CG2 THR A 590 9.462 -3.039 4.324 1.00 0.00 C ATOM 0 H THR A 590 5.626 -3.115 3.583 1.00 0.00 H new ATOM 0 HA THR A 590 7.501 -3.526 5.841 1.00 0.00 H new ATOM 0 HB THR A 590 8.276 -1.279 4.481 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.457 -2.055 2.250 1.00 0.00 H new ATOM 0 HG21 THR A 590 10.191 -2.601 3.643 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.819 -2.943 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 590 9.329 -4.094 4.084 1.00 0.00 H new ATOM 454 N HIS A 591 5.076 -1.894 6.133 1.00 0.00 N ATOM 455 CA HIS A 591 4.304 -0.873 6.831 1.00 0.00 C ATOM 456 C HIS A 591 4.511 -0.968 8.339 1.00 0.00 C ATOM 457 O HIS A 591 4.476 0.040 9.045 1.00 0.00 O ATOM 458 CB HIS A 591 2.817 -1.013 6.497 1.00 0.00 C ATOM 459 CG HIS A 591 2.125 0.296 6.280 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.027 1.282 7.235 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.486 0.773 5.182 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.346 2.305 6.701 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.996 2.046 5.456 1.00 0.00 N ATOM 0 H HIS A 591 4.549 -2.736 5.901 1.00 0.00 H new ATOM 0 HA HIS A 591 4.654 0.104 6.497 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.711 -1.623 5.600 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.320 -1.547 7.307 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.375 0.248 4.245 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.114 3.222 7.222 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.474 2.653 4.824 1.00 0.00 H new