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 -134:sc= -3.86 USER MOD Set 1.2: A 574 CYS SG : rot 141:sc= 1.18 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -2.43 K(o=-7.4,f=-10!) USER MOD Set 1.4: A 591 HIS : no HE2:sc= -2.33 K(o=-7.4,f=-18!) USER MOD Single : A 568 MET CE :methyl -115:sc= -1.5 (180deg=-4.26!) USER MOD Single : A 570 THR OG1 : rot 180:sc=-0.000924 USER MOD Single : A 572 SER OG : rot 180:sc= 0 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot 180:sc=-0.00269 USER MOD Single : A 585 GLN : amide:sc= -6.04! C(o=-6!,f=-5.9!) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.00249 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.687 4.599 -8.645 1.00 0.00 N ATOM 28 CA PRO A 566 -7.403 4.537 -7.367 1.00 0.00 C ATOM 29 C PRO A 566 -6.869 3.438 -6.453 1.00 0.00 C ATOM 30 O PRO A 566 -7.596 2.517 -6.080 1.00 0.00 O ATOM 31 CB PRO A 566 -8.843 4.233 -7.786 1.00 0.00 C ATOM 32 CG PRO A 566 -8.713 3.510 -9.080 1.00 0.00 C ATOM 33 CD PRO A 566 -7.505 4.092 -9.764 1.00 0.00 C ATOM 0 HA PRO A 566 -7.295 5.457 -6.793 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.352 3.623 -7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.424 5.148 -7.900 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.591 2.439 -8.917 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.607 3.640 -9.690 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.970 3.339 -10.343 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.780 4.890 -10.454 1.00 0.00 H new ATOM 41 N PHE A 567 -5.594 3.544 -6.092 1.00 0.00 N ATOM 42 CA PHE A 567 -4.962 2.562 -5.219 1.00 0.00 C ATOM 43 C PHE A 567 -4.249 3.248 -4.059 1.00 0.00 C ATOM 44 O PHE A 567 -3.141 3.760 -4.215 1.00 0.00 O ATOM 45 CB PHE A 567 -3.967 1.710 -6.009 1.00 0.00 C ATOM 46 CG PHE A 567 -4.596 0.946 -7.138 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.545 -0.032 -6.887 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.238 1.205 -8.451 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.126 -0.737 -7.924 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.814 0.503 -9.493 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.760 -0.469 -9.229 1.00 0.00 C ATOM 0 H PHE A 567 -4.978 4.300 -6.391 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.742 1.917 -4.815 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.185 2.356 -6.409 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.484 1.007 -5.330 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.834 -0.246 -5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.500 1.965 -8.663 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.865 -1.496 -7.715 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.525 0.714 -10.512 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.212 -1.018 -10.041 1.00 0.00 H new ATOM 61 N MET A 568 -4.892 3.257 -2.896 1.00 0.00 N ATOM 62 CA MET A 568 -4.315 3.883 -1.712 1.00 0.00 C ATOM 63 C MET A 568 -4.544 3.026 -0.473 1.00 0.00 C ATOM 64 O MET A 568 -5.664 2.594 -0.201 1.00 0.00 O ATOM 65 CB MET A 568 -4.917 5.274 -1.501 1.00 0.00 C ATOM 66 CG MET A 568 -6.430 5.267 -1.357 1.00 0.00 C ATOM 67 SD MET A 568 -7.085 6.864 -0.834 1.00 0.00 S ATOM 68 CE MET A 568 -7.072 7.759 -2.384 1.00 0.00 C ATOM 0 H MET A 568 -5.811 2.839 -2.748 1.00 0.00 H new ATOM 0 HA MET A 568 -3.241 3.978 -1.871 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.478 5.719 -0.608 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.643 5.911 -2.342 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.881 4.988 -2.310 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.719 4.505 -0.633 1.00 0.00 H new ATOM 0 HE1 MET A 568 -6.366 8.587 -2.320 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.773 7.088 -3.189 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.070 8.148 -2.588 1.00 0.00 H new ATOM 78 N CYS A 569 -3.474 2.785 0.279 1.00 0.00 N ATOM 79 CA CYS A 569 -3.556 1.984 1.494 1.00 0.00 C ATOM 80 C CYS A 569 -4.575 2.595 2.463 1.00 0.00 C ATOM 81 O CYS A 569 -4.611 3.811 2.648 1.00 0.00 O ATOM 82 CB CYS A 569 -2.159 1.861 2.128 1.00 0.00 C ATOM 83 SG CYS A 569 -1.866 2.922 3.564 1.00 0.00 S ATOM 0 H CYS A 569 -2.539 3.134 0.067 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.902 0.980 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.003 0.824 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.412 2.091 1.368 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.711 3.507 3.443 1.00 0.00 H new ATOM 88 N THR A 570 -5.419 1.750 3.052 1.00 0.00 N ATOM 89 CA THR A 570 -6.457 2.220 3.970 1.00 0.00 C ATOM 90 C THR A 570 -6.001 2.204 5.429 1.00 0.00 C ATOM 91 O THR A 570 -6.803 1.961 6.330 1.00 0.00 O ATOM 92 CB THR A 570 -7.717 1.366 3.816 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.538 0.095 4.417 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.114 1.140 2.373 1.00 0.00 C ATOM 0 H THR A 570 -5.406 0.740 2.911 1.00 0.00 H new ATOM 0 HA THR A 570 -6.671 3.256 3.707 1.00 0.00 H new ATOM 0 HB THR A 570 -8.509 1.928 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.355 -0.436 4.310 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.015 0.527 2.335 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.308 2.100 1.894 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.306 0.630 1.849 1.00 0.00 H new ATOM 102 N TRP A 571 -4.721 2.470 5.663 1.00 0.00 N ATOM 103 CA TRP A 571 -4.189 2.489 7.022 1.00 0.00 C ATOM 104 C TRP A 571 -4.773 3.651 7.820 1.00 0.00 C ATOM 105 O TRP A 571 -5.618 4.396 7.324 1.00 0.00 O ATOM 106 CB TRP A 571 -2.664 2.590 6.999 1.00 0.00 C ATOM 107 CG TRP A 571 -1.993 1.256 6.948 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.112 0.746 7.857 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.153 0.256 5.937 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.716 -0.512 7.474 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.341 -0.835 6.298 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.905 0.176 4.761 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.263 -1.988 5.525 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.825 -0.968 3.997 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.012 -2.036 4.381 1.00 0.00 C ATOM 0 H TRP A 571 -4.036 2.674 4.935 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.476 1.556 7.507 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.357 3.179 6.134 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.327 3.127 7.886 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.776 1.257 8.747 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.063 -1.109 7.982 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.538 0.997 4.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.634 -2.816 5.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.401 -1.040 3.086 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.973 -2.920 3.761 1.00 0.00 H new ATOM 126 N SER A 572 -4.317 3.798 9.061 1.00 0.00 N ATOM 127 CA SER A 572 -4.794 4.868 9.929 1.00 0.00 C ATOM 128 C SER A 572 -4.280 6.224 9.456 1.00 0.00 C ATOM 129 O SER A 572 -5.039 7.189 9.362 1.00 0.00 O ATOM 130 CB SER A 572 -4.351 4.618 11.372 1.00 0.00 C ATOM 131 OG SER A 572 -5.210 5.272 12.291 1.00 0.00 O ATOM 0 H SER A 572 -3.618 3.189 9.487 1.00 0.00 H new ATOM 0 HA SER A 572 -5.883 4.877 9.886 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.346 3.547 11.574 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.330 4.973 11.509 1.00 0.00 H new ATOM 0 HG SER A 572 -4.906 5.095 13.206 1.00 0.00 H new ATOM 137 N TYR A 573 -2.986 6.290 9.159 1.00 0.00 N ATOM 138 CA TYR A 573 -2.371 7.529 8.694 1.00 0.00 C ATOM 139 C TYR A 573 -1.080 7.244 7.932 1.00 0.00 C ATOM 140 O TYR A 573 0.017 7.414 8.463 1.00 0.00 O ATOM 141 CB TYR A 573 -2.086 8.459 9.874 1.00 0.00 C ATOM 142 CG TYR A 573 -2.148 9.927 9.515 1.00 0.00 C ATOM 143 CD1 TYR A 573 -1.193 10.499 8.683 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.162 10.740 10.006 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.247 11.839 8.352 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.223 12.081 9.678 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.263 12.626 8.851 1.00 0.00 C ATOM 148 OH TYR A 573 -2.321 13.961 8.523 1.00 0.00 O ATOM 0 H TYR A 573 -2.343 5.501 9.232 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.071 8.019 8.017 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.805 8.257 10.668 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.098 8.233 10.274 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -0.396 9.886 8.289 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -3.915 10.317 10.655 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.496 12.268 7.705 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -4.018 12.699 10.067 1.00 0.00 H new ATOM 0 HH TYR A 573 -3.098 14.371 8.957 1.00 0.00 H new ATOM 158 N CYS A 574 -1.222 6.811 6.685 1.00 0.00 N ATOM 159 CA CYS A 574 -0.071 6.502 5.845 1.00 0.00 C ATOM 160 C CYS A 574 0.203 7.639 4.865 1.00 0.00 C ATOM 161 O CYS A 574 1.332 8.114 4.748 1.00 0.00 O ATOM 162 CB CYS A 574 -0.313 5.198 5.082 1.00 0.00 C ATOM 163 SG CYS A 574 1.013 4.741 3.938 1.00 0.00 S ATOM 0 H CYS A 574 -2.124 6.666 6.232 1.00 0.00 H new ATOM 0 HA CYS A 574 0.802 6.383 6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.449 4.391 5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.244 5.287 4.522 1.00 0.00 H new ATOM 0 HG CYS A 574 1.200 3.455 3.982 1.00 0.00 H new ATOM 168 N GLY A 575 -0.841 8.071 4.165 1.00 0.00 N ATOM 169 CA GLY A 575 -0.698 9.149 3.206 1.00 0.00 C ATOM 170 C GLY A 575 0.234 8.794 2.064 1.00 0.00 C ATOM 171 O GLY A 575 1.265 9.439 1.872 1.00 0.00 O ATOM 0 H GLY A 575 -1.785 7.692 4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.678 9.405 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.321 10.036 3.715 1.00 0.00 H new ATOM 175 N LYS A 576 -0.129 7.767 1.302 1.00 0.00 N ATOM 176 CA LYS A 576 0.679 7.333 0.175 1.00 0.00 C ATOM 177 C LYS A 576 -0.179 6.625 -0.869 1.00 0.00 C ATOM 178 O LYS A 576 -0.624 5.497 -0.662 1.00 0.00 O ATOM 179 CB LYS A 576 1.801 6.407 0.647 1.00 0.00 C ATOM 180 CG LYS A 576 3.028 7.148 1.153 1.00 0.00 C ATOM 181 CD LYS A 576 4.242 6.234 1.226 1.00 0.00 C ATOM 182 CE LYS A 576 5.194 6.477 0.066 1.00 0.00 C ATOM 183 NZ LYS A 576 4.851 5.643 -1.119 1.00 0.00 N ATOM 0 H LYS A 576 -0.979 7.222 1.447 1.00 0.00 H new ATOM 0 HA LYS A 576 1.121 8.218 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.421 5.765 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 576 2.094 5.756 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.244 7.989 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.823 7.561 2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.766 6.398 2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.916 5.194 1.219 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.166 7.531 -0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 576 6.214 6.257 0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.524 5.839 -1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 4.902 4.637 -0.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 3.887 5.871 -1.436 1.00 0.00 H new ATOM 197 N ARG A 577 -0.406 7.298 -1.993 1.00 0.00 N ATOM 198 CA ARG A 577 -1.210 6.735 -3.072 1.00 0.00 C ATOM 199 C ARG A 577 -0.335 5.948 -4.041 1.00 0.00 C ATOM 200 O ARG A 577 0.869 6.182 -4.135 1.00 0.00 O ATOM 201 CB ARG A 577 -1.947 7.846 -3.822 1.00 0.00 C ATOM 202 CG ARG A 577 -3.194 8.341 -3.108 1.00 0.00 C ATOM 203 CD ARG A 577 -4.300 8.689 -4.093 1.00 0.00 C ATOM 204 NE ARG A 577 -4.944 9.959 -3.766 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.668 10.668 -4.630 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.842 10.235 -5.873 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.219 11.812 -4.250 1.00 0.00 N ATOM 0 H ARG A 577 -0.045 8.233 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.942 6.057 -2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.267 8.685 -3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.225 7.482 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.548 7.575 -2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.948 9.219 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.886 8.741 -5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.046 7.894 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 577 -4.832 10.324 -2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.420 9.355 -6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.398 10.782 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.088 12.149 -3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -6.774 12.355 -4.911 1.00 0.00 H new ATOM 221 N PHE A 578 -0.947 5.012 -4.760 1.00 0.00 N ATOM 222 CA PHE A 578 -0.217 4.192 -5.718 1.00 0.00 C ATOM 223 C PHE A 578 -0.984 4.055 -7.025 1.00 0.00 C ATOM 224 O PHE A 578 -2.181 4.336 -7.091 1.00 0.00 O ATOM 225 CB PHE A 578 0.059 2.806 -5.137 1.00 0.00 C ATOM 226 CG PHE A 578 1.156 2.783 -4.111 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.290 3.568 -4.259 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.051 1.969 -2.998 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.297 3.539 -3.312 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.053 1.935 -2.051 1.00 0.00 C ATOM 231 CZ PHE A 578 3.178 2.720 -2.207 1.00 0.00 C ATOM 0 H PHE A 578 -1.944 4.804 -4.697 1.00 0.00 H new ATOM 0 HA PHE A 578 0.730 4.691 -5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.856 2.424 -4.685 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.320 2.128 -5.949 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.387 4.209 -5.123 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.174 1.352 -2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.175 4.156 -3.436 1.00 0.00 H new ATOM 0 HE2 PHE A 578 1.958 1.294 -1.187 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.963 2.693 -1.466 1.00 0.00 H new ATOM 241 N THR A 579 -0.281 3.621 -8.063 1.00 0.00 N ATOM 242 CA THR A 579 -0.883 3.443 -9.377 1.00 0.00 C ATOM 243 C THR A 579 -1.212 1.976 -9.647 1.00 0.00 C ATOM 244 O THR A 579 -1.824 1.652 -10.665 1.00 0.00 O ATOM 245 CB THR A 579 0.061 3.962 -10.458 1.00 0.00 C ATOM 246 OG1 THR A 579 0.478 5.285 -10.168 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.553 3.965 -11.841 1.00 0.00 C ATOM 0 H THR A 579 0.710 3.385 -8.019 1.00 0.00 H new ATOM 0 HA THR A 579 -1.813 4.011 -9.397 1.00 0.00 H new ATOM 0 HB THR A 579 0.906 3.273 -10.457 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.084 5.599 -10.872 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.172 4.346 -12.560 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.837 2.949 -12.115 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.437 4.603 -11.845 1.00 0.00 H new ATOM 255 N ARG A 580 -0.805 1.087 -8.742 1.00 0.00 N ATOM 256 CA ARG A 580 -1.067 -0.335 -8.914 1.00 0.00 C ATOM 257 C ARG A 580 -1.478 -0.974 -7.596 1.00 0.00 C ATOM 258 O ARG A 580 -0.885 -0.703 -6.551 1.00 0.00 O ATOM 259 CB ARG A 580 0.172 -1.040 -9.471 1.00 0.00 C ATOM 260 CG ARG A 580 0.587 -0.549 -10.848 1.00 0.00 C ATOM 261 CD ARG A 580 -0.119 -1.317 -11.954 1.00 0.00 C ATOM 262 NE ARG A 580 0.754 -2.313 -12.574 1.00 0.00 N ATOM 263 CZ ARG A 580 0.777 -3.603 -12.237 1.00 0.00 C ATOM 264 NH1 ARG A 580 -0.020 -4.067 -11.282 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.603 -4.433 -12.858 1.00 0.00 N ATOM 0 H ARG A 580 -0.297 1.326 -7.890 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.888 -0.444 -9.622 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.002 -0.898 -8.779 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.022 -2.111 -9.520 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.359 0.513 -10.940 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.666 -0.655 -10.963 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.000 -1.812 -11.546 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.469 -0.618 -12.714 1.00 0.00 H new ATOM 0 HE ARG A 580 1.386 -2.001 -13.311 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.658 -3.435 -10.798 1.00 0.00 H new ATOM 0 HH12 ARG A 580 0.006 -5.056 -11.032 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.220 -4.085 -13.592 1.00 0.00 H new ATOM 0 HH22 ARG A 580 1.622 -5.420 -12.602 1.00 0.00 H new ATOM 279 N SER A 581 -2.492 -1.830 -7.651 1.00 0.00 N ATOM 280 CA SER A 581 -2.975 -2.512 -6.459 1.00 0.00 C ATOM 281 C SER A 581 -1.859 -3.338 -5.831 1.00 0.00 C ATOM 282 O SER A 581 -1.737 -3.408 -4.611 1.00 0.00 O ATOM 283 CB SER A 581 -4.161 -3.414 -6.806 1.00 0.00 C ATOM 284 OG SER A 581 -3.764 -4.473 -7.660 1.00 0.00 O ATOM 0 H SER A 581 -2.994 -2.067 -8.507 1.00 0.00 H new ATOM 0 HA SER A 581 -3.303 -1.760 -5.741 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.591 -3.822 -5.891 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.940 -2.825 -7.290 1.00 0.00 H new ATOM 0 HG SER A 581 -4.540 -5.036 -7.865 1.00 0.00 H new ATOM 290 N ASP A 582 -1.044 -3.957 -6.679 1.00 0.00 N ATOM 291 CA ASP A 582 0.066 -4.781 -6.215 1.00 0.00 C ATOM 292 C ASP A 582 0.951 -4.017 -5.236 1.00 0.00 C ATOM 293 O ASP A 582 1.482 -4.594 -4.289 1.00 0.00 O ATOM 294 CB ASP A 582 0.901 -5.257 -7.403 1.00 0.00 C ATOM 295 CG ASP A 582 0.140 -6.215 -8.299 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.751 -6.925 -7.787 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.434 -6.255 -9.512 1.00 0.00 O ATOM 0 H ASP A 582 -1.132 -3.903 -7.694 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.352 -5.644 -5.696 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.221 -4.394 -7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.803 -5.746 -7.036 1.00 0.00 H new ATOM 302 N GLU A 583 1.103 -2.716 -5.465 1.00 0.00 N ATOM 303 CA GLU A 583 1.926 -1.883 -4.593 1.00 0.00 C ATOM 304 C GLU A 583 1.473 -1.993 -3.158 1.00 0.00 C ATOM 305 O GLU A 583 2.253 -2.325 -2.274 1.00 0.00 O ATOM 306 CB GLU A 583 1.831 -0.422 -5.014 1.00 0.00 C ATOM 307 CG GLU A 583 3.109 0.365 -4.778 1.00 0.00 C ATOM 308 CD GLU A 583 4.317 -0.273 -5.435 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.330 -0.378 -6.680 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.250 -0.669 -4.705 1.00 0.00 O ATOM 0 H GLU A 583 0.670 -2.218 -6.242 1.00 0.00 H new ATOM 0 HA GLU A 583 2.955 -2.233 -4.679 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.575 -0.374 -6.072 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.016 0.052 -4.467 1.00 0.00 H new ATOM 0 HG2 GLU A 583 2.984 1.377 -5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.286 0.450 -3.706 1.00 0.00 H new ATOM 317 N LEU A 584 0.209 -1.702 -2.937 1.00 0.00 N ATOM 318 CA LEU A 584 -0.352 -1.751 -1.597 1.00 0.00 C ATOM 319 C LEU A 584 -0.147 -3.112 -0.951 1.00 0.00 C ATOM 320 O LEU A 584 0.042 -3.205 0.261 1.00 0.00 O ATOM 321 CB LEU A 584 -1.838 -1.408 -1.632 1.00 0.00 C ATOM 322 CG LEU A 584 -2.175 -0.054 -2.257 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.636 -0.008 -2.675 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.860 1.072 -1.285 1.00 0.00 C ATOM 0 H LEU A 584 -0.452 -1.429 -3.665 1.00 0.00 H new ATOM 0 HA LEU A 584 0.174 -1.012 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.362 -2.187 -2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.224 -1.427 -0.613 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.561 0.078 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.857 0.963 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.830 -0.793 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.269 -0.161 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.105 2.029 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.449 0.944 -0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.799 1.051 -1.035 1.00 0.00 H new ATOM 336 N GLN A 585 -0.179 -4.164 -1.753 1.00 0.00 N ATOM 337 CA GLN A 585 0.011 -5.503 -1.227 1.00 0.00 C ATOM 338 C GLN A 585 1.418 -5.645 -0.669 1.00 0.00 C ATOM 339 O GLN A 585 1.605 -5.990 0.494 1.00 0.00 O ATOM 340 CB GLN A 585 -0.237 -6.549 -2.315 1.00 0.00 C ATOM 341 CG GLN A 585 -1.711 -6.825 -2.565 1.00 0.00 C ATOM 342 CD GLN A 585 -2.391 -5.703 -3.324 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.661 -5.821 -4.519 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.671 -4.603 -2.633 1.00 0.00 N ATOM 0 H GLN A 585 -0.333 -4.117 -2.760 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.707 -5.668 -0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.224 -6.213 -3.244 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.256 -7.479 -2.033 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.813 -7.753 -3.127 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.217 -6.972 -1.611 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.430 -4.547 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.127 -3.815 -3.092 1.00 0.00 H new ATOM 353 N ARG A 586 2.404 -5.377 -1.510 1.00 0.00 N ATOM 354 CA ARG A 586 3.796 -5.469 -1.104 1.00 0.00 C ATOM 355 C ARG A 586 4.216 -4.320 -0.190 1.00 0.00 C ATOM 356 O ARG A 586 4.994 -4.522 0.738 1.00 0.00 O ATOM 357 CB ARG A 586 4.717 -5.514 -2.313 1.00 0.00 C ATOM 358 CG ARG A 586 4.140 -6.260 -3.506 1.00 0.00 C ATOM 359 CD ARG A 586 5.111 -6.277 -4.675 1.00 0.00 C ATOM 360 NE ARG A 586 5.101 -5.016 -5.412 1.00 0.00 N ATOM 361 CZ ARG A 586 5.924 -4.739 -6.421 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.823 -5.632 -6.817 1.00 0.00 N ATOM 363 NH2 ARG A 586 5.846 -3.567 -7.037 1.00 0.00 N ATOM 0 H ARG A 586 2.265 -5.093 -2.480 1.00 0.00 H new ATOM 0 HA ARG A 586 3.887 -6.398 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 586 4.952 -4.493 -2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.656 -5.985 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.901 -7.283 -3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.206 -5.789 -3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.118 -6.474 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 586 4.852 -7.093 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 586 4.423 -4.305 -5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.885 -6.535 -6.348 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.451 -5.415 -7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.156 -2.878 -6.738 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.476 -3.354 -7.810 1.00 0.00 H new ATOM 377 N HIS A 587 3.726 -3.107 -0.454 1.00 0.00 N ATOM 378 CA HIS A 587 4.104 -1.967 0.369 1.00 0.00 C ATOM 379 C HIS A 587 3.591 -2.163 1.784 1.00 0.00 C ATOM 380 O HIS A 587 4.265 -1.815 2.753 1.00 0.00 O ATOM 381 CB HIS A 587 3.593 -0.650 -0.235 1.00 0.00 C ATOM 382 CG HIS A 587 2.869 0.230 0.734 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.452 1.275 1.414 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.575 0.201 1.124 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.512 1.838 2.184 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.350 1.224 2.046 1.00 0.00 N ATOM 0 H HIS A 587 3.081 -2.895 -1.215 1.00 0.00 H new ATOM 0 HA HIS A 587 5.192 -1.903 0.400 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.439 -0.100 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.928 -0.879 -1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.833 -0.503 0.777 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.682 2.684 2.833 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.473 1.450 2.515 1.00 0.00 H new ATOM 394 N LYS A 588 2.405 -2.749 1.901 1.00 0.00 N ATOM 395 CA LYS A 588 1.836 -3.010 3.208 1.00 0.00 C ATOM 396 C LYS A 588 2.737 -3.981 3.964 1.00 0.00 C ATOM 397 O LYS A 588 2.833 -3.942 5.190 1.00 0.00 O ATOM 398 CB LYS A 588 0.416 -3.572 3.092 1.00 0.00 C ATOM 399 CG LYS A 588 0.337 -5.003 2.582 1.00 0.00 C ATOM 400 CD LYS A 588 -0.627 -5.838 3.410 1.00 0.00 C ATOM 401 CE LYS A 588 -2.030 -5.812 2.825 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.067 -6.140 3.843 1.00 0.00 N ATOM 0 H LYS A 588 1.828 -3.047 1.114 1.00 0.00 H new ATOM 0 HA LYS A 588 1.772 -2.071 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.060 -3.523 4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.160 -2.931 2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.016 -5.002 1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.328 -5.455 2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.270 -6.867 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.651 -5.461 4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.231 -4.825 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.093 -6.524 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -4.008 -6.111 3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.892 -7.092 4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.026 -5.446 4.617 1.00 0.00 H new ATOM 416 N ARG A 589 3.403 -4.848 3.202 1.00 0.00 N ATOM 417 CA ARG A 589 4.316 -5.837 3.769 1.00 0.00 C ATOM 418 C ARG A 589 5.302 -5.179 4.728 1.00 0.00 C ATOM 419 O ARG A 589 5.775 -5.803 5.677 1.00 0.00 O ATOM 420 CB ARG A 589 5.088 -6.570 2.670 1.00 0.00 C ATOM 421 CG ARG A 589 4.201 -7.362 1.725 1.00 0.00 C ATOM 422 CD ARG A 589 3.549 -8.539 2.433 1.00 0.00 C ATOM 423 NE ARG A 589 2.798 -9.387 1.511 1.00 0.00 N ATOM 424 CZ ARG A 589 2.442 -10.641 1.780 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.768 -11.196 2.941 1.00 0.00 N ATOM 426 NH2 ARG A 589 1.759 -11.343 0.886 1.00 0.00 N ATOM 0 H ARG A 589 3.326 -4.884 2.186 1.00 0.00 H new ATOM 0 HA ARG A 589 3.712 -6.560 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.660 -5.843 2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.807 -7.247 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.430 -6.710 1.314 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.793 -7.724 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.316 -9.134 2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.881 -8.169 3.211 1.00 0.00 H new ATOM 0 HE ARG A 589 2.531 -8.995 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 589 3.294 -10.661 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 589 2.493 -12.157 3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 589 1.506 -10.922 -0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 589 1.486 -12.304 1.092 1.00 0.00 H new ATOM 440 N THR A 590 5.611 -3.911 4.466 1.00 0.00 N ATOM 441 CA THR A 590 6.545 -3.163 5.296 1.00 0.00 C ATOM 442 C THR A 590 5.835 -2.030 6.031 1.00 0.00 C ATOM 443 O THR A 590 6.437 -1.000 6.335 1.00 0.00 O ATOM 444 CB THR A 590 7.678 -2.600 4.434 1.00 0.00 C ATOM 445 OG1 THR A 590 7.317 -2.606 3.064 1.00 0.00 O ATOM 446 CG2 THR A 590 8.973 -3.370 4.569 1.00 0.00 C ATOM 0 H THR A 590 5.226 -3.382 3.684 1.00 0.00 H new ATOM 0 HA THR A 590 6.963 -3.843 6.038 1.00 0.00 H new ATOM 0 HB THR A 590 7.838 -1.585 4.797 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.053 -2.241 2.530 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.733 -2.918 3.932 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.306 -3.343 5.606 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.814 -4.405 4.266 1.00 0.00 H new ATOM 454 N HIS A 591 4.551 -2.226 6.312 1.00 0.00 N ATOM 455 CA HIS A 591 3.761 -1.219 7.009 1.00 0.00 C ATOM 456 C HIS A 591 3.743 -1.485 8.512 1.00 0.00 C ATOM 457 O HIS A 591 4.068 -0.608 9.312 1.00 0.00 O ATOM 458 CB HIS A 591 2.332 -1.197 6.462 1.00 0.00 C ATOM 459 CG HIS A 591 1.869 0.165 6.052 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.097 1.307 6.786 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.178 0.558 4.952 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.550 2.336 6.126 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.979 1.934 5.006 1.00 0.00 N ATOM 0 H HIS A 591 4.036 -3.072 6.068 1.00 0.00 H new ATOM 0 HA HIS A 591 4.222 -0.246 6.839 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.270 -1.866 5.604 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.655 -1.589 7.221 1.00 0.00 H new ATOM 0 HD1 HIS A 591 2.594 1.360 7.675 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.837 -0.093 4.161 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.573 3.361 6.466 1.00 0.00 H new