USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 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 -157:sc= -2.06 USER MOD Set 1.2: A 574 CYS SG : rot 119:sc= 0.515 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -1.9 K(o=-12,f=-13) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -8.47! C(o=-12!,f=-20!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 572 SER OG : rot 180:sc= 0.00934 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= -0.288 X(o=-0.29,f=-0.73) USER MOD Single : A 588 LYS NZ :NH3+ 149:sc= 0.00184 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -57:sc= 0.555 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.344 4.998 -9.381 1.00 0.00 N ATOM 28 CA PRO A 566 -5.923 5.684 -8.155 1.00 0.00 C ATOM 29 C PRO A 566 -6.170 4.843 -6.906 1.00 0.00 C ATOM 30 O PRO A 566 -7.157 5.040 -6.198 1.00 0.00 O ATOM 31 CB PRO A 566 -6.792 6.945 -8.130 1.00 0.00 C ATOM 32 CG PRO A 566 -7.978 6.610 -8.966 1.00 0.00 C ATOM 33 CD PRO A 566 -7.480 5.674 -10.031 1.00 0.00 C ATOM 0 HA PRO A 566 -4.853 5.890 -8.154 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -7.086 7.202 -7.112 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -6.254 7.803 -8.533 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.758 6.140 -8.367 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -8.412 7.508 -9.407 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -8.250 4.965 -10.336 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.169 6.212 -10.927 1.00 0.00 H new ATOM 41 N PHE A 567 -5.264 3.907 -6.642 1.00 0.00 N ATOM 42 CA PHE A 567 -5.382 3.037 -5.477 1.00 0.00 C ATOM 43 C PHE A 567 -4.375 3.434 -4.404 1.00 0.00 C ATOM 44 O PHE A 567 -3.175 3.199 -4.547 1.00 0.00 O ATOM 45 CB PHE A 567 -5.167 1.577 -5.880 1.00 0.00 C ATOM 46 CG PHE A 567 -5.961 0.605 -5.055 1.00 0.00 C ATOM 47 CD1 PHE A 567 -6.015 0.727 -3.676 1.00 0.00 C ATOM 48 CD2 PHE A 567 -6.654 -0.432 -5.659 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.745 -0.165 -2.915 1.00 0.00 C ATOM 50 CE2 PHE A 567 -7.386 -1.328 -4.903 1.00 0.00 C ATOM 51 CZ PHE A 567 -7.431 -1.195 -3.529 1.00 0.00 C ATOM 0 H PHE A 567 -4.441 3.732 -7.218 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.387 3.148 -5.069 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -5.435 1.455 -6.929 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -4.108 1.336 -5.792 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.480 1.529 -3.190 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -6.622 -0.541 -6.733 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.779 -0.057 -1.841 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -7.922 -2.131 -5.386 1.00 0.00 H new ATOM 0 HZ PHE A 567 -8.001 -1.895 -2.936 1.00 0.00 H new ATOM 61 N MET A 568 -4.870 4.041 -3.331 1.00 0.00 N ATOM 62 CA MET A 568 -4.012 4.475 -2.234 1.00 0.00 C ATOM 63 C MET A 568 -4.277 3.656 -0.975 1.00 0.00 C ATOM 64 O MET A 568 -5.428 3.438 -0.597 1.00 0.00 O ATOM 65 CB MET A 568 -4.238 5.960 -1.946 1.00 0.00 C ATOM 66 CG MET A 568 -5.637 6.278 -1.446 1.00 0.00 C ATOM 67 SD MET A 568 -5.914 8.048 -1.237 1.00 0.00 S ATOM 68 CE MET A 568 -7.104 8.048 0.101 1.00 0.00 C ATOM 0 H MET A 568 -5.861 4.244 -3.197 1.00 0.00 H new ATOM 0 HA MET A 568 -2.975 4.320 -2.532 1.00 0.00 H new ATOM 0 HB2 MET A 568 -3.512 6.292 -1.204 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.048 6.531 -2.855 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.369 5.880 -2.149 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.802 5.773 -0.494 1.00 0.00 H new ATOM 0 HE1 MET A 568 -7.375 9.075 0.347 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.995 7.500 -0.205 1.00 0.00 H new ATOM 0 HE3 MET A 568 -6.667 7.569 0.977 1.00 0.00 H new ATOM 78 N CYS A 569 -3.205 3.208 -0.325 1.00 0.00 N ATOM 79 CA CYS A 569 -3.328 2.417 0.896 1.00 0.00 C ATOM 80 C CYS A 569 -4.200 3.153 1.918 1.00 0.00 C ATOM 81 O CYS A 569 -3.939 4.308 2.256 1.00 0.00 O ATOM 82 CB CYS A 569 -1.930 2.093 1.457 1.00 0.00 C ATOM 83 SG CYS A 569 -1.332 3.217 2.743 1.00 0.00 S ATOM 0 H CYS A 569 -2.245 3.379 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.820 1.471 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.944 1.081 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.216 2.097 0.633 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.033 3.174 2.788 1.00 0.00 H new ATOM 88 N THR A 570 -5.256 2.487 2.381 1.00 0.00 N ATOM 89 CA THR A 570 -6.183 3.090 3.336 1.00 0.00 C ATOM 90 C THR A 570 -5.830 2.740 4.779 1.00 0.00 C ATOM 91 O THR A 570 -6.716 2.560 5.614 1.00 0.00 O ATOM 92 CB THR A 570 -7.614 2.642 3.031 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.664 1.245 2.804 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.209 3.326 1.819 1.00 0.00 C ATOM 0 H THR A 570 -5.491 1.532 2.111 1.00 0.00 H new ATOM 0 HA THR A 570 -6.103 4.172 3.229 1.00 0.00 H new ATOM 0 HB THR A 570 -8.198 2.920 3.908 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.587 0.978 2.612 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.224 2.963 1.658 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.230 4.403 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.602 3.105 0.941 1.00 0.00 H new ATOM 102 N TRP A 571 -4.539 2.650 5.072 1.00 0.00 N ATOM 103 CA TRP A 571 -4.090 2.329 6.421 1.00 0.00 C ATOM 104 C TRP A 571 -4.551 3.394 7.413 1.00 0.00 C ATOM 105 O TRP A 571 -5.116 4.415 7.022 1.00 0.00 O ATOM 106 CB TRP A 571 -2.568 2.196 6.459 1.00 0.00 C ATOM 107 CG TRP A 571 -2.096 0.798 6.202 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.323 0.029 7.024 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.371 0.000 5.045 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.101 -1.199 6.448 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.734 -1.240 5.233 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.094 0.214 3.867 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.801 -2.260 4.288 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.158 -0.798 2.932 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.517 -2.020 3.147 1.00 0.00 C ATOM 0 H TRP A 571 -3.787 2.794 4.398 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.533 1.376 6.709 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.132 2.863 5.716 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.204 2.523 7.433 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.942 0.340 7.986 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.554 -1.956 6.858 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.594 1.155 3.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.306 -3.206 4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.713 -0.643 2.019 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.588 -2.793 2.396 1.00 0.00 H new ATOM 126 N SER A 572 -4.312 3.147 8.698 1.00 0.00 N ATOM 127 CA SER A 572 -4.708 4.085 9.747 1.00 0.00 C ATOM 128 C SER A 572 -4.171 5.486 9.466 1.00 0.00 C ATOM 129 O SER A 572 -4.902 6.472 9.563 1.00 0.00 O ATOM 130 CB SER A 572 -4.207 3.599 11.108 1.00 0.00 C ATOM 131 OG SER A 572 -4.454 2.214 11.279 1.00 0.00 O ATOM 0 H SER A 572 -3.846 2.306 9.039 1.00 0.00 H new ATOM 0 HA SER A 572 -5.797 4.133 9.761 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.138 3.794 11.196 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.700 4.160 11.902 1.00 0.00 H new ATOM 0 HG SER A 572 -4.123 1.928 12.156 1.00 0.00 H new ATOM 137 N TYR A 573 -2.893 5.565 9.117 1.00 0.00 N ATOM 138 CA TYR A 573 -2.256 6.843 8.818 1.00 0.00 C ATOM 139 C TYR A 573 -0.910 6.625 8.138 1.00 0.00 C ATOM 140 O TYR A 573 0.144 6.763 8.760 1.00 0.00 O ATOM 141 CB TYR A 573 -2.073 7.661 10.098 1.00 0.00 C ATOM 142 CG TYR A 573 -1.372 6.909 11.207 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.044 5.948 11.953 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.040 7.160 11.508 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.407 5.260 12.968 1.00 0.00 C ATOM 146 CE2 TYR A 573 0.604 6.476 12.521 1.00 0.00 C ATOM 147 CZ TYR A 573 -0.084 5.527 13.248 1.00 0.00 C ATOM 148 OH TYR A 573 0.553 4.844 14.259 1.00 0.00 O ATOM 0 H TYR A 573 -2.275 4.758 9.034 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.903 7.397 8.138 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.503 8.561 9.865 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -3.051 7.986 10.453 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.080 5.736 11.736 1.00 0.00 H new ATOM 0 HD2 TYR A 573 0.502 7.902 10.941 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -1.943 4.517 13.539 1.00 0.00 H new ATOM 0 HE2 TYR A 573 1.641 6.683 12.742 1.00 0.00 H new ATOM 0 HH TYR A 573 1.482 5.150 14.326 1.00 0.00 H new ATOM 158 N CYS A 574 -0.956 6.274 6.858 1.00 0.00 N ATOM 159 CA CYS A 574 0.254 6.025 6.085 1.00 0.00 C ATOM 160 C CYS A 574 0.644 7.251 5.265 1.00 0.00 C ATOM 161 O CYS A 574 1.792 7.694 5.299 1.00 0.00 O ATOM 162 CB CYS A 574 0.039 4.829 5.159 1.00 0.00 C ATOM 163 SG CYS A 574 1.474 4.403 4.145 1.00 0.00 S ATOM 0 H CYS A 574 -1.822 6.155 6.332 1.00 0.00 H new ATOM 0 HA CYS A 574 1.065 5.808 6.780 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.235 3.963 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.805 5.040 4.502 1.00 0.00 H new ATOM 0 HG CYS A 574 1.867 3.198 4.434 1.00 0.00 H new ATOM 168 N GLY A 575 -0.319 7.792 4.526 1.00 0.00 N ATOM 169 CA GLY A 575 -0.055 8.959 3.706 1.00 0.00 C ATOM 170 C GLY A 575 0.757 8.625 2.470 1.00 0.00 C ATOM 171 O GLY A 575 1.790 9.244 2.212 1.00 0.00 O ATOM 0 H GLY A 575 -1.276 7.443 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.001 9.410 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 575 0.479 9.703 4.298 1.00 0.00 H new ATOM 175 N LYS A 576 0.289 7.645 1.702 1.00 0.00 N ATOM 176 CA LYS A 576 0.975 7.232 0.488 1.00 0.00 C ATOM 177 C LYS A 576 -0.011 6.653 -0.521 1.00 0.00 C ATOM 178 O LYS A 576 -0.630 5.617 -0.275 1.00 0.00 O ATOM 179 CB LYS A 576 2.062 6.204 0.814 1.00 0.00 C ATOM 180 CG LYS A 576 3.385 6.476 0.116 1.00 0.00 C ATOM 181 CD LYS A 576 4.392 5.366 0.376 1.00 0.00 C ATOM 182 CE LYS A 576 4.888 5.384 1.814 1.00 0.00 C ATOM 183 NZ LYS A 576 6.364 5.565 1.890 1.00 0.00 N ATOM 0 H LYS A 576 -0.564 7.123 1.902 1.00 0.00 H new ATOM 0 HA LYS A 576 1.443 8.111 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 576 2.225 6.190 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.709 5.212 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.218 6.573 -0.957 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.792 7.426 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.934 4.401 0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 576 5.238 5.475 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.395 6.190 2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.611 4.451 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.662 5.572 2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.836 4.783 1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.627 6.467 1.444 1.00 0.00 H new ATOM 197 N ARG A 577 -0.156 7.330 -1.655 1.00 0.00 N ATOM 198 CA ARG A 577 -1.070 6.884 -2.699 1.00 0.00 C ATOM 199 C ARG A 577 -0.344 6.041 -3.742 1.00 0.00 C ATOM 200 O ARG A 577 0.866 6.170 -3.926 1.00 0.00 O ATOM 201 CB ARG A 577 -1.735 8.087 -3.372 1.00 0.00 C ATOM 202 CG ARG A 577 -2.454 9.007 -2.399 1.00 0.00 C ATOM 203 CD ARG A 577 -2.395 10.456 -2.855 1.00 0.00 C ATOM 204 NE ARG A 577 -3.153 10.674 -4.085 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.478 10.801 -4.126 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.193 10.734 -3.010 1.00 0.00 N ATOM 207 NH2 ARG A 577 -5.088 10.997 -5.287 1.00 0.00 N ATOM 0 H ARG A 577 0.348 8.189 -1.874 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.837 6.266 -2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.977 8.659 -3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.448 7.729 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.495 8.696 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.003 8.917 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.788 11.100 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -1.356 10.744 -3.014 1.00 0.00 H new ATOM 0 HE ARG A 577 -2.637 10.732 -4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.728 10.585 -2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.208 10.832 -3.048 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -4.542 11.050 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.103 11.094 -5.320 1.00 0.00 H new ATOM 221 N PHE A 578 -1.092 5.177 -4.421 1.00 0.00 N ATOM 222 CA PHE A 578 -0.521 4.312 -5.446 1.00 0.00 C ATOM 223 C PHE A 578 -1.449 4.199 -6.648 1.00 0.00 C ATOM 224 O PHE A 578 -2.630 4.539 -6.570 1.00 0.00 O ATOM 225 CB PHE A 578 -0.243 2.920 -4.879 1.00 0.00 C ATOM 226 CG PHE A 578 1.034 2.824 -4.094 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.175 3.502 -4.499 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.093 2.049 -2.950 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.347 3.406 -3.775 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.260 1.950 -2.223 1.00 0.00 C ATOM 231 CZ PHE A 578 3.390 2.628 -2.635 1.00 0.00 C ATOM 0 H PHE A 578 -2.095 5.058 -4.279 1.00 0.00 H new ATOM 0 HA PHE A 578 0.417 4.760 -5.772 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.074 2.627 -4.238 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.207 2.205 -5.701 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.146 4.111 -5.390 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.214 1.515 -2.622 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.229 3.939 -4.100 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.290 1.342 -1.331 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.305 2.550 -2.067 1.00 0.00 H new ATOM 241 N THR A 579 -0.905 3.721 -7.760 1.00 0.00 N ATOM 242 CA THR A 579 -1.680 3.563 -8.984 1.00 0.00 C ATOM 243 C THR A 579 -2.013 2.096 -9.253 1.00 0.00 C ATOM 244 O THR A 579 -2.774 1.788 -10.171 1.00 0.00 O ATOM 245 CB THR A 579 -0.910 4.141 -10.171 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.471 5.458 -9.890 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.723 4.189 -11.446 1.00 0.00 C ATOM 0 H THR A 579 0.071 3.436 -7.839 1.00 0.00 H new ATOM 0 HA THR A 579 -2.617 4.105 -8.855 1.00 0.00 H new ATOM 0 HB THR A 579 -0.066 3.468 -10.324 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.021 5.810 -10.661 1.00 0.00 H new ATOM 0 HG21 THR A 579 -1.117 4.610 -12.248 1.00 0.00 H new ATOM 0 HG22 THR A 579 -2.034 3.180 -11.717 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.604 4.812 -11.292 1.00 0.00 H new ATOM 255 N ARG A 580 -1.444 1.188 -8.460 1.00 0.00 N ATOM 256 CA ARG A 580 -1.698 -0.234 -8.643 1.00 0.00 C ATOM 257 C ARG A 580 -1.957 -0.919 -7.307 1.00 0.00 C ATOM 258 O ARG A 580 -1.265 -0.664 -6.322 1.00 0.00 O ATOM 259 CB ARG A 580 -0.514 -0.898 -9.347 1.00 0.00 C ATOM 260 CG ARG A 580 -0.379 -0.506 -10.810 1.00 0.00 C ATOM 261 CD ARG A 580 -1.624 -0.871 -11.604 1.00 0.00 C ATOM 262 NE ARG A 580 -1.301 -1.626 -12.812 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.827 -1.075 -13.927 1.00 0.00 C ATOM 264 NH1 ARG A 580 -0.619 0.235 -13.991 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.558 -1.834 -14.980 1.00 0.00 N ATOM 0 H ARG A 580 -0.810 1.412 -7.693 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.588 -0.340 -9.263 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.404 -0.634 -8.822 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.621 -1.981 -9.278 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -0.200 0.567 -10.885 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.488 -1.005 -11.242 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -2.294 -1.459 -10.977 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -2.159 0.038 -11.877 1.00 0.00 H new ATOM 0 HE ARG A 580 -1.447 -2.635 -12.800 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.823 0.824 -13.183 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -0.256 0.652 -14.848 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -0.714 -2.841 -14.936 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -0.195 -1.411 -15.834 1.00 0.00 H new ATOM 279 N SER A 581 -2.956 -1.793 -7.284 1.00 0.00 N ATOM 280 CA SER A 581 -3.303 -2.519 -6.071 1.00 0.00 C ATOM 281 C SER A 581 -2.130 -3.371 -5.604 1.00 0.00 C ATOM 282 O SER A 581 -1.918 -3.551 -4.406 1.00 0.00 O ATOM 283 CB SER A 581 -4.529 -3.403 -6.310 1.00 0.00 C ATOM 284 OG SER A 581 -4.244 -4.428 -7.247 1.00 0.00 O ATOM 0 H SER A 581 -3.539 -2.015 -8.091 1.00 0.00 H new ATOM 0 HA SER A 581 -3.539 -1.792 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.851 -3.847 -5.368 1.00 0.00 H new ATOM 0 HB3 SER A 581 -5.356 -2.793 -6.674 1.00 0.00 H new ATOM 0 HG SER A 581 -5.043 -4.980 -7.381 1.00 0.00 H new ATOM 290 N ASP A 582 -1.367 -3.891 -6.563 1.00 0.00 N ATOM 291 CA ASP A 582 -0.210 -4.725 -6.257 1.00 0.00 C ATOM 292 C ASP A 582 0.743 -4.012 -5.304 1.00 0.00 C ATOM 293 O ASP A 582 1.303 -4.628 -4.397 1.00 0.00 O ATOM 294 CB ASP A 582 0.525 -5.108 -7.543 1.00 0.00 C ATOM 295 CG ASP A 582 0.057 -6.436 -8.103 1.00 0.00 C ATOM 296 OD1 ASP A 582 -1.158 -6.716 -8.030 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.906 -7.197 -8.615 1.00 0.00 O ATOM 0 H ASP A 582 -1.531 -3.748 -7.560 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.569 -5.631 -5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.374 -4.329 -8.290 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.596 -5.157 -7.345 1.00 0.00 H new ATOM 302 N GLU A 583 0.919 -2.709 -5.507 1.00 0.00 N ATOM 303 CA GLU A 583 1.800 -1.921 -4.652 1.00 0.00 C ATOM 304 C GLU A 583 1.401 -2.060 -3.204 1.00 0.00 C ATOM 305 O GLU A 583 2.208 -2.419 -2.357 1.00 0.00 O ATOM 306 CB GLU A 583 1.754 -0.444 -5.031 1.00 0.00 C ATOM 307 CG GLU A 583 3.077 0.273 -4.824 1.00 0.00 C ATOM 308 CD GLU A 583 4.226 -0.399 -5.550 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.972 -1.064 -6.576 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.380 -0.260 -5.092 1.00 0.00 O ATOM 0 H GLU A 583 0.466 -2.180 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 583 2.812 -2.299 -4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.460 -0.354 -6.077 1.00 0.00 H new ATOM 0 HB3 GLU A 583 0.984 0.052 -4.440 1.00 0.00 H new ATOM 0 HG2 GLU A 583 2.986 1.302 -5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.300 0.314 -3.758 1.00 0.00 H new ATOM 317 N LEU A 584 0.148 -1.759 -2.928 1.00 0.00 N ATOM 318 CA LEU A 584 -0.363 -1.830 -1.571 1.00 0.00 C ATOM 319 C LEU A 584 -0.119 -3.196 -0.954 1.00 0.00 C ATOM 320 O LEU A 584 0.154 -3.299 0.240 1.00 0.00 O ATOM 321 CB LEU A 584 -1.859 -1.510 -1.540 1.00 0.00 C ATOM 322 CG LEU A 584 -2.240 -0.066 -1.874 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.087 0.206 -3.363 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.668 0.212 -1.433 1.00 0.00 C ATOM 0 H LEU A 584 -0.536 -1.463 -3.624 1.00 0.00 H new ATOM 0 HA LEU A 584 0.176 -1.087 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.367 -2.171 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.241 -1.746 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.565 0.600 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.364 1.239 -3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.051 0.040 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.736 -0.466 -3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.930 1.242 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.347 -0.466 -1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.753 0.059 -0.357 1.00 0.00 H new ATOM 336 N GLN A 585 -0.207 -4.244 -1.759 1.00 0.00 N ATOM 337 CA GLN A 585 0.021 -5.584 -1.250 1.00 0.00 C ATOM 338 C GLN A 585 1.448 -5.698 -0.737 1.00 0.00 C ATOM 339 O GLN A 585 1.681 -6.037 0.420 1.00 0.00 O ATOM 340 CB GLN A 585 -0.232 -6.631 -2.338 1.00 0.00 C ATOM 341 CG GLN A 585 -1.465 -6.356 -3.186 1.00 0.00 C ATOM 342 CD GLN A 585 -2.673 -5.958 -2.359 1.00 0.00 C ATOM 343 OE1 GLN A 585 -3.328 -6.803 -1.749 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.974 -4.665 -2.335 1.00 0.00 N ATOM 0 H GLN A 585 -0.431 -4.193 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.675 -5.770 -0.432 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.641 -6.681 -2.989 1.00 0.00 H new ATOM 0 HB3 GLN A 585 -0.337 -7.609 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.241 -5.562 -3.898 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.706 -7.246 -3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.403 -3.999 -2.856 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.776 -4.338 -1.796 1.00 0.00 H new ATOM 353 N ARG A 586 2.398 -5.411 -1.615 1.00 0.00 N ATOM 354 CA ARG A 586 3.808 -5.475 -1.268 1.00 0.00 C ATOM 355 C ARG A 586 4.259 -4.319 -0.375 1.00 0.00 C ATOM 356 O ARG A 586 5.030 -4.529 0.553 1.00 0.00 O ATOM 357 CB ARG A 586 4.674 -5.507 -2.519 1.00 0.00 C ATOM 358 CG ARG A 586 4.062 -6.285 -3.673 1.00 0.00 C ATOM 359 CD ARG A 586 5.080 -6.551 -4.773 1.00 0.00 C ATOM 360 NE ARG A 586 5.379 -7.974 -4.910 1.00 0.00 N ATOM 361 CZ ARG A 586 5.931 -8.515 -5.994 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.247 -7.756 -7.036 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.169 -9.819 -6.036 1.00 0.00 N ATOM 0 H ARG A 586 2.215 -5.130 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 586 3.934 -6.399 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 586 4.864 -4.484 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.640 -5.946 -2.269 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.667 -7.232 -3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.220 -5.727 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 586 4.699 -6.168 -5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.999 -6.007 -4.556 1.00 0.00 H new ATOM 0 HE ARG A 586 5.151 -8.590 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.067 -6.752 -7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 586 6.670 -8.176 -7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.929 -10.407 -5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.592 -10.234 -6.866 1.00 0.00 H new ATOM 377 N HIS A 587 3.812 -3.093 -0.664 1.00 0.00 N ATOM 378 CA HIS A 587 4.239 -1.942 0.128 1.00 0.00 C ATOM 379 C HIS A 587 3.894 -2.148 1.594 1.00 0.00 C ATOM 380 O HIS A 587 4.628 -1.721 2.484 1.00 0.00 O ATOM 381 CB HIS A 587 3.618 -0.647 -0.410 1.00 0.00 C ATOM 382 CG HIS A 587 2.917 0.168 0.627 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.495 1.218 1.300 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.656 0.059 1.102 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.586 1.707 2.152 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.447 1.040 2.073 1.00 0.00 N ATOM 0 H HIS A 587 3.168 -2.877 -1.425 1.00 0.00 H new ATOM 0 HA HIS A 587 5.322 -1.849 0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.402 -0.041 -0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.910 -0.897 -1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.927 -0.670 0.782 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.760 2.539 2.818 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.595 1.207 2.609 1.00 0.00 H new ATOM 394 N LYS A 588 2.784 -2.826 1.835 1.00 0.00 N ATOM 395 CA LYS A 588 2.352 -3.115 3.190 1.00 0.00 C ATOM 396 C LYS A 588 3.480 -3.792 3.966 1.00 0.00 C ATOM 397 O LYS A 588 3.551 -3.705 5.190 1.00 0.00 O ATOM 398 CB LYS A 588 1.111 -4.004 3.171 1.00 0.00 C ATOM 399 CG LYS A 588 1.416 -5.491 3.163 1.00 0.00 C ATOM 400 CD LYS A 588 0.177 -6.316 2.851 1.00 0.00 C ATOM 401 CE LYS A 588 0.386 -7.786 3.180 1.00 0.00 C ATOM 402 NZ LYS A 588 0.376 -8.636 1.957 1.00 0.00 N ATOM 0 H LYS A 588 2.166 -3.186 1.108 1.00 0.00 H new ATOM 0 HA LYS A 588 2.099 -2.178 3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.499 -3.774 4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.516 -3.761 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 588 2.189 -5.700 2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.815 -5.786 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.669 -5.932 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.075 -6.211 1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 588 1.336 -7.910 3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.397 -8.120 3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 1.000 -9.456 2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.593 -8.966 1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 0.714 -8.081 1.145 1.00 0.00 H new ATOM 416 N ARG A 589 4.347 -4.488 3.229 1.00 0.00 N ATOM 417 CA ARG A 589 5.470 -5.209 3.826 1.00 0.00 C ATOM 418 C ARG A 589 6.177 -4.347 4.869 1.00 0.00 C ATOM 419 O ARG A 589 6.720 -4.856 5.849 1.00 0.00 O ATOM 420 CB ARG A 589 6.463 -5.662 2.742 1.00 0.00 C ATOM 421 CG ARG A 589 7.634 -4.712 2.490 1.00 0.00 C ATOM 422 CD ARG A 589 7.222 -3.518 1.644 1.00 0.00 C ATOM 423 NE ARG A 589 8.230 -2.461 1.659 1.00 0.00 N ATOM 424 CZ ARG A 589 9.341 -2.486 0.927 1.00 0.00 C ATOM 425 NH1 ARG A 589 9.594 -3.513 0.126 1.00 0.00 N ATOM 426 NH2 ARG A 589 10.202 -1.480 0.996 1.00 0.00 N ATOM 0 H ARG A 589 4.292 -4.567 2.214 1.00 0.00 H new ATOM 0 HA ARG A 589 5.075 -6.094 4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 589 6.862 -6.637 3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.919 -5.797 1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 589 8.030 -4.362 3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 589 8.438 -5.251 1.990 1.00 0.00 H new ATOM 0 HD2 ARG A 589 7.053 -3.843 0.617 1.00 0.00 H new ATOM 0 HD3 ARG A 589 6.276 -3.122 2.013 1.00 0.00 H new ATOM 0 HE ARG A 589 8.073 -1.657 2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 589 8.935 -4.289 0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 589 10.447 -3.526 -0.432 1.00 0.00 H new ATOM 0 HH21 ARG A 589 10.013 -0.688 1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 589 11.054 -1.498 0.435 1.00 0.00 H new ATOM 440 N THR A 590 6.159 -3.040 4.644 1.00 0.00 N ATOM 441 CA THR A 590 6.794 -2.097 5.559 1.00 0.00 C ATOM 442 C THR A 590 5.747 -1.307 6.340 1.00 0.00 C ATOM 443 O THR A 590 5.940 -0.129 6.641 1.00 0.00 O ATOM 444 CB THR A 590 7.709 -1.140 4.791 1.00 0.00 C ATOM 445 OG1 THR A 590 8.477 -0.355 5.686 1.00 0.00 O ATOM 446 CG2 THR A 590 6.960 -0.192 3.878 1.00 0.00 C ATOM 0 H THR A 590 5.712 -2.607 3.836 1.00 0.00 H new ATOM 0 HA THR A 590 7.395 -2.667 6.268 1.00 0.00 H new ATOM 0 HB THR A 590 8.344 -1.780 4.179 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.879 0.133 6.289 1.00 0.00 H new ATOM 0 HG21 THR A 590 7.670 0.457 3.366 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.396 -0.765 3.142 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.274 0.416 4.468 1.00 0.00 H new ATOM 454 N HIS A 591 4.640 -1.965 6.661 1.00 0.00 N ATOM 455 CA HIS A 591 3.558 -1.330 7.405 1.00 0.00 C ATOM 456 C HIS A 591 3.355 -2.011 8.755 1.00 0.00 C ATOM 457 O HIS A 591 3.653 -1.437 9.802 1.00 0.00 O ATOM 458 CB HIS A 591 2.261 -1.375 6.592 1.00 0.00 C ATOM 459 CG HIS A 591 1.659 -0.026 6.352 1.00 0.00 C ATOM 460 ND1 HIS A 591 1.465 0.914 7.339 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.207 0.537 5.203 1.00 0.00 C ATOM 462 CE1 HIS A 591 0.913 1.996 6.773 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.736 1.818 5.477 1.00 0.00 N ATOM 0 H HIS A 591 4.467 -2.940 6.417 1.00 0.00 H new ATOM 0 HA HIS A 591 3.830 -0.290 7.583 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.460 -1.851 5.632 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.536 -2.000 7.114 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.212 0.066 4.231 1.00 0.00 H new ATOM 0 HE1 HIS A 591 0.648 2.896 7.307 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.337 2.482 4.814 1.00 0.00 H new