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 -136:sc= -2.8 USER MOD Set 1.2: A 574 CYS SG : rot 108:sc= 0.768 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -4.06 X(o=-5.5,f=-6) USER MOD Set 1.4: A 591 HIS : no HD1:sc= 0.581! C(o=-5.5!,f=-16!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.00788 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 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.12 F(o=-3.4!,f=-2.1) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.00159 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.269 4.442 -8.540 1.00 0.00 N ATOM 28 CA PRO A 566 -8.056 4.086 -7.359 1.00 0.00 C ATOM 29 C PRO A 566 -7.352 3.065 -6.469 1.00 0.00 C ATOM 30 O PRO A 566 -7.953 2.076 -6.049 1.00 0.00 O ATOM 31 CB PRO A 566 -9.317 3.483 -7.969 1.00 0.00 C ATOM 32 CG PRO A 566 -8.851 2.847 -9.235 1.00 0.00 C ATOM 33 CD PRO A 566 -7.693 3.679 -9.731 1.00 0.00 C ATOM 0 HA PRO A 566 -8.236 4.942 -6.708 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.771 2.751 -7.301 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.069 4.248 -8.162 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.542 1.816 -9.061 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.653 2.819 -9.973 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.886 3.053 -10.113 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.995 4.341 -10.543 1.00 0.00 H new ATOM 41 N PHE A 567 -6.078 3.310 -6.181 1.00 0.00 N ATOM 42 CA PHE A 567 -5.296 2.413 -5.338 1.00 0.00 C ATOM 43 C PHE A 567 -4.598 3.188 -4.227 1.00 0.00 C ATOM 44 O PHE A 567 -3.612 3.883 -4.468 1.00 0.00 O ATOM 45 CB PHE A 567 -4.263 1.660 -6.179 1.00 0.00 C ATOM 46 CG PHE A 567 -4.836 1.045 -7.423 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.462 -0.190 -7.377 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.750 1.703 -8.640 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.991 -0.758 -8.520 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.277 1.140 -9.787 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.898 -0.092 -9.727 1.00 0.00 C ATOM 0 H PHE A 567 -5.564 4.124 -6.520 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.977 1.693 -4.884 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.463 2.346 -6.458 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.812 0.876 -5.570 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.537 -0.715 -6.436 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.266 2.667 -8.693 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.477 -1.721 -8.470 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.203 1.663 -10.729 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.310 -0.534 -10.622 1.00 0.00 H new ATOM 61 N MET A 568 -5.117 3.069 -3.010 1.00 0.00 N ATOM 62 CA MET A 568 -4.542 3.764 -1.865 1.00 0.00 C ATOM 63 C MET A 568 -4.613 2.904 -0.607 1.00 0.00 C ATOM 64 O MET A 568 -5.687 2.447 -0.217 1.00 0.00 O ATOM 65 CB MET A 568 -5.270 5.089 -1.630 1.00 0.00 C ATOM 66 CG MET A 568 -6.753 4.924 -1.341 1.00 0.00 C ATOM 67 SD MET A 568 -7.712 6.387 -1.778 1.00 0.00 S ATOM 68 CE MET A 568 -9.272 5.642 -2.246 1.00 0.00 C ATOM 0 H MET A 568 -5.934 2.499 -2.791 1.00 0.00 H new ATOM 0 HA MET A 568 -3.493 3.964 -2.085 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.801 5.609 -0.795 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.148 5.722 -2.509 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.134 4.066 -1.895 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.891 4.707 -0.282 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.973 6.422 -2.543 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.113 4.960 -3.081 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.680 5.090 -1.399 1.00 0.00 H new ATOM 78 N CYS A 569 -3.463 2.692 0.028 1.00 0.00 N ATOM 79 CA CYS A 569 -3.401 1.893 1.247 1.00 0.00 C ATOM 80 C CYS A 569 -4.334 2.484 2.309 1.00 0.00 C ATOM 81 O CYS A 569 -4.293 3.684 2.582 1.00 0.00 O ATOM 82 CB CYS A 569 -1.947 1.804 1.747 1.00 0.00 C ATOM 83 SG CYS A 569 -1.559 2.830 3.186 1.00 0.00 S ATOM 0 H CYS A 569 -2.564 3.062 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.740 0.879 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.728 0.765 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.282 2.086 0.931 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.413 3.417 3.004 1.00 0.00 H new ATOM 88 N THR A 570 -5.193 1.644 2.879 1.00 0.00 N ATOM 89 CA THR A 570 -6.158 2.098 3.880 1.00 0.00 C ATOM 90 C THR A 570 -5.614 2.011 5.306 1.00 0.00 C ATOM 91 O THR A 570 -6.385 2.044 6.266 1.00 0.00 O ATOM 92 CB THR A 570 -7.445 1.279 3.772 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.158 -0.108 3.766 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.248 1.588 2.527 1.00 0.00 C ATOM 0 H THR A 570 -5.242 0.648 2.667 1.00 0.00 H new ATOM 0 HA THR A 570 -6.361 3.149 3.673 1.00 0.00 H new ATOM 0 HB THR A 570 -8.037 1.555 4.644 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.994 -0.615 3.698 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.148 0.973 2.512 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.528 2.641 2.527 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.647 1.373 1.644 1.00 0.00 H new ATOM 102 N TRP A 571 -4.297 1.900 5.453 1.00 0.00 N ATOM 103 CA TRP A 571 -3.688 1.811 6.781 1.00 0.00 C ATOM 104 C TRP A 571 -4.227 2.893 7.716 1.00 0.00 C ATOM 105 O TRP A 571 -4.954 3.791 7.291 1.00 0.00 O ATOM 106 CB TRP A 571 -2.167 1.915 6.683 1.00 0.00 C ATOM 107 CG TRP A 571 -1.498 0.578 6.681 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.453 0.180 7.463 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.837 -0.541 5.860 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.124 -1.123 7.179 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.959 -1.587 6.196 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.801 -0.761 4.872 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.019 -2.831 5.578 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.857 -1.993 4.260 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.973 -3.014 4.614 1.00 0.00 C ATOM 0 H TRP A 571 -3.634 1.870 4.678 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.951 0.839 7.199 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.901 2.451 5.772 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.792 2.503 7.520 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.042 0.798 8.197 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.620 -1.658 7.627 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.490 0.022 4.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.338 -3.624 5.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.597 -2.173 3.494 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.044 -3.970 4.116 1.00 0.00 H new ATOM 126 N SER A 572 -3.869 2.793 8.993 1.00 0.00 N ATOM 127 CA SER A 572 -4.319 3.752 9.997 1.00 0.00 C ATOM 128 C SER A 572 -3.977 5.184 9.596 1.00 0.00 C ATOM 129 O SER A 572 -4.820 6.078 9.681 1.00 0.00 O ATOM 130 CB SER A 572 -3.691 3.429 11.354 1.00 0.00 C ATOM 131 OG SER A 572 -4.354 2.343 11.978 1.00 0.00 O ATOM 0 H SER A 572 -3.267 2.055 9.358 1.00 0.00 H new ATOM 0 HA SER A 572 -5.404 3.671 10.070 1.00 0.00 H new ATOM 0 HB2 SER A 572 -2.636 3.188 11.222 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.739 4.307 11.998 1.00 0.00 H new ATOM 0 HG SER A 572 -3.932 2.156 12.843 1.00 0.00 H new ATOM 137 N TYR A 573 -2.739 5.400 9.164 1.00 0.00 N ATOM 138 CA TYR A 573 -2.299 6.730 8.758 1.00 0.00 C ATOM 139 C TYR A 573 -1.002 6.659 7.956 1.00 0.00 C ATOM 140 O TYR A 573 0.086 6.866 8.493 1.00 0.00 O ATOM 141 CB TYR A 573 -2.109 7.623 9.986 1.00 0.00 C ATOM 142 CG TYR A 573 -2.698 9.007 9.826 1.00 0.00 C ATOM 143 CD1 TYR A 573 -4.073 9.199 9.809 1.00 0.00 C ATOM 144 CD2 TYR A 573 -1.878 10.120 9.694 1.00 0.00 C ATOM 145 CE1 TYR A 573 -4.616 10.461 9.663 1.00 0.00 C ATOM 146 CE2 TYR A 573 -2.412 11.386 9.548 1.00 0.00 C ATOM 147 CZ TYR A 573 -3.781 11.551 9.533 1.00 0.00 C ATOM 148 OH TYR A 573 -4.317 12.810 9.389 1.00 0.00 O ATOM 0 H TYR A 573 -2.026 4.675 9.086 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.071 7.160 8.120 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.566 7.140 10.850 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.044 7.713 10.198 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -4.729 8.347 9.912 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.805 9.994 9.706 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -5.688 10.593 9.651 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -1.761 12.242 9.446 1.00 0.00 H new ATOM 0 HH TYR A 573 -3.594 13.467 9.311 1.00 0.00 H new ATOM 158 N CYS A 574 -1.128 6.368 6.666 1.00 0.00 N ATOM 159 CA CYS A 574 0.030 6.272 5.786 1.00 0.00 C ATOM 160 C CYS A 574 0.171 7.535 4.943 1.00 0.00 C ATOM 161 O CYS A 574 1.245 8.133 4.875 1.00 0.00 O ATOM 162 CB CYS A 574 -0.100 5.050 4.878 1.00 0.00 C ATOM 163 SG CYS A 574 1.248 4.856 3.688 1.00 0.00 S ATOM 0 H CYS A 574 -2.022 6.194 6.206 1.00 0.00 H new ATOM 0 HA CYS A 574 0.923 6.165 6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.152 4.155 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.042 5.116 4.334 1.00 0.00 H new ATOM 0 HG CYS A 574 1.999 3.855 4.042 1.00 0.00 H new ATOM 168 N GLY A 575 -0.923 7.935 4.303 1.00 0.00 N ATOM 169 CA GLY A 575 -0.905 9.124 3.473 1.00 0.00 C ATOM 170 C GLY A 575 -0.078 8.946 2.215 1.00 0.00 C ATOM 171 O GLY A 575 0.800 9.758 1.923 1.00 0.00 O ATOM 0 H GLY A 575 -1.822 7.456 4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.927 9.385 3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.507 9.959 4.050 1.00 0.00 H new ATOM 175 N LYS A 576 -0.359 7.884 1.464 1.00 0.00 N ATOM 176 CA LYS A 576 0.364 7.611 0.234 1.00 0.00 C ATOM 177 C LYS A 576 -0.525 6.885 -0.770 1.00 0.00 C ATOM 178 O LYS A 576 -1.052 5.810 -0.484 1.00 0.00 O ATOM 179 CB LYS A 576 1.620 6.785 0.524 1.00 0.00 C ATOM 180 CG LYS A 576 2.913 7.571 0.376 1.00 0.00 C ATOM 181 CD LYS A 576 4.096 6.811 0.955 1.00 0.00 C ATOM 182 CE LYS A 576 5.419 7.375 0.461 1.00 0.00 C ATOM 183 NZ LYS A 576 6.333 6.305 -0.024 1.00 0.00 N ATOM 0 H LYS A 576 -1.083 7.201 1.689 1.00 0.00 H new ATOM 0 HA LYS A 576 0.664 8.564 -0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.559 6.390 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.646 5.929 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.094 7.780 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.815 8.533 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.063 6.859 2.043 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.023 5.759 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.232 8.085 -0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.902 7.927 1.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.223 6.731 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.532 5.641 0.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.883 5.795 -0.811 1.00 0.00 H new ATOM 197 N ARG A 577 -0.686 7.479 -1.948 1.00 0.00 N ATOM 198 CA ARG A 577 -1.509 6.888 -2.995 1.00 0.00 C ATOM 199 C ARG A 577 -0.677 5.967 -3.880 1.00 0.00 C ATOM 200 O ARG A 577 0.553 6.019 -3.863 1.00 0.00 O ATOM 201 CB ARG A 577 -2.164 7.983 -3.840 1.00 0.00 C ATOM 202 CG ARG A 577 -3.638 8.186 -3.530 1.00 0.00 C ATOM 203 CD ARG A 577 -4.435 8.506 -4.785 1.00 0.00 C ATOM 204 NE ARG A 577 -5.394 9.586 -4.564 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.950 10.295 -5.544 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.646 10.042 -6.811 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.813 11.260 -5.256 1.00 0.00 N ATOM 0 H ARG A 577 -0.257 8.369 -2.201 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.291 6.296 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.634 8.922 -3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.054 7.732 -4.895 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.039 7.287 -3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.751 8.997 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.752 8.786 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.965 7.613 -5.116 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.652 9.810 -3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.983 9.301 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.075 10.589 -7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.050 11.459 -4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.239 11.804 -6.006 1.00 0.00 H new ATOM 221 N PHE A 578 -1.353 5.117 -4.645 1.00 0.00 N ATOM 222 CA PHE A 578 -0.669 4.179 -5.525 1.00 0.00 C ATOM 223 C PHE A 578 -1.351 4.093 -6.885 1.00 0.00 C ATOM 224 O PHE A 578 -2.497 4.513 -7.048 1.00 0.00 O ATOM 225 CB PHE A 578 -0.624 2.794 -4.880 1.00 0.00 C ATOM 226 CG PHE A 578 0.028 2.790 -3.529 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.670 3.203 -2.407 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.338 2.375 -3.383 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.070 3.201 -1.163 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.945 2.369 -2.144 1.00 0.00 C ATOM 231 CZ PHE A 578 1.240 2.783 -1.031 1.00 0.00 C ATOM 0 H PHE A 578 -2.371 5.059 -4.673 1.00 0.00 H new ATOM 0 HA PHE A 578 0.347 4.544 -5.678 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.640 2.411 -4.787 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.086 2.112 -5.538 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.695 3.530 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.894 2.051 -4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.624 3.526 -0.295 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.969 2.041 -2.045 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.712 2.780 -0.060 1.00 0.00 H new ATOM 241 N THR A 579 -0.634 3.541 -7.858 1.00 0.00 N ATOM 242 CA THR A 579 -1.160 3.389 -9.209 1.00 0.00 C ATOM 243 C THR A 579 -1.417 1.919 -9.536 1.00 0.00 C ATOM 244 O THR A 579 -2.098 1.604 -10.512 1.00 0.00 O ATOM 245 CB THR A 579 -0.185 3.986 -10.226 1.00 0.00 C ATOM 246 OG1 THR A 579 0.071 5.348 -9.935 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.686 3.908 -11.652 1.00 0.00 C ATOM 0 H THR A 579 0.316 3.191 -7.735 1.00 0.00 H new ATOM 0 HA THR A 579 -2.108 3.924 -9.264 1.00 0.00 H new ATOM 0 HB THR A 579 0.722 3.387 -10.143 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.698 5.711 -10.595 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.053 4.348 -12.322 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.847 2.865 -11.925 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.625 4.454 -11.738 1.00 0.00 H new ATOM 255 N ARG A 580 -0.871 1.022 -8.717 1.00 0.00 N ATOM 256 CA ARG A 580 -1.048 -0.409 -8.929 1.00 0.00 C ATOM 257 C ARG A 580 -1.237 -1.130 -7.600 1.00 0.00 C ATOM 258 O ARG A 580 -0.542 -0.847 -6.624 1.00 0.00 O ATOM 259 CB ARG A 580 0.155 -0.991 -9.672 1.00 0.00 C ATOM 260 CG ARG A 580 0.328 -0.437 -11.078 1.00 0.00 C ATOM 261 CD ARG A 580 0.273 -1.538 -12.125 1.00 0.00 C ATOM 262 NE ARG A 580 0.649 -1.052 -13.451 1.00 0.00 N ATOM 263 CZ ARG A 580 0.381 -1.700 -14.582 1.00 0.00 C ATOM 264 NH1 ARG A 580 -0.264 -2.860 -14.553 1.00 0.00 N ATOM 265 NH2 ARG A 580 0.758 -1.187 -15.745 1.00 0.00 N ATOM 0 H ARG A 580 -0.304 1.262 -7.904 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.942 -0.555 -9.535 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.059 -0.789 -9.097 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.048 -2.074 -9.728 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -0.453 0.296 -11.279 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.282 0.086 -11.149 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.940 -2.349 -11.834 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.735 -1.952 -12.163 1.00 0.00 H new ATOM 0 HE ARG A 580 1.146 -0.164 -13.513 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.557 -3.259 -13.661 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -0.467 -3.353 -15.423 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.253 -0.296 -15.773 1.00 0.00 H new ATOM 0 HH22 ARG A 580 0.553 -1.684 -16.612 1.00 0.00 H new ATOM 279 N SER A 581 -2.184 -2.061 -7.567 1.00 0.00 N ATOM 280 CA SER A 581 -2.465 -2.821 -6.356 1.00 0.00 C ATOM 281 C SER A 581 -1.217 -3.546 -5.863 1.00 0.00 C ATOM 282 O SER A 581 -0.988 -3.656 -4.659 1.00 0.00 O ATOM 283 CB SER A 581 -3.587 -3.829 -6.610 1.00 0.00 C ATOM 284 OG SER A 581 -3.263 -4.693 -7.686 1.00 0.00 O ATOM 0 H SER A 581 -2.770 -2.307 -8.365 1.00 0.00 H new ATOM 0 HA SER A 581 -2.783 -2.120 -5.585 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.764 -4.416 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.513 -3.299 -6.832 1.00 0.00 H new ATOM 0 HG SER A 581 -3.995 -5.329 -7.827 1.00 0.00 H new ATOM 290 N ASP A 582 -0.412 -4.038 -6.803 1.00 0.00 N ATOM 291 CA ASP A 582 0.813 -4.759 -6.468 1.00 0.00 C ATOM 292 C ASP A 582 1.686 -3.949 -5.516 1.00 0.00 C ATOM 293 O ASP A 582 2.336 -4.505 -4.631 1.00 0.00 O ATOM 294 CB ASP A 582 1.597 -5.091 -7.740 1.00 0.00 C ATOM 295 CG ASP A 582 1.433 -6.539 -8.159 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.288 -7.037 -8.136 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.449 -7.174 -8.509 1.00 0.00 O ATOM 0 H ASP A 582 -0.587 -3.950 -7.804 1.00 0.00 H new ATOM 0 HA ASP A 582 0.531 -5.686 -5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.263 -4.441 -8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.654 -4.880 -7.577 1.00 0.00 H new ATOM 302 N GLU A 583 1.689 -2.634 -5.695 1.00 0.00 N ATOM 303 CA GLU A 583 2.476 -1.754 -4.842 1.00 0.00 C ATOM 304 C GLU A 583 2.083 -1.920 -3.394 1.00 0.00 C ATOM 305 O GLU A 583 2.922 -2.194 -2.544 1.00 0.00 O ATOM 306 CB GLU A 583 2.291 -0.299 -5.256 1.00 0.00 C ATOM 307 CG GLU A 583 3.543 0.542 -5.073 1.00 0.00 C ATOM 308 CD GLU A 583 4.740 -0.024 -5.811 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.424 -0.904 -5.247 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.994 0.413 -6.954 1.00 0.00 O ATOM 0 H GLU A 583 1.157 -2.155 -6.421 1.00 0.00 H new ATOM 0 HA GLU A 583 3.525 -2.028 -4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.987 -0.262 -6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.480 0.137 -4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.350 1.555 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.776 0.613 -4.011 1.00 0.00 H new ATOM 317 N LEU A 584 0.805 -1.752 -3.117 1.00 0.00 N ATOM 318 CA LEU A 584 0.314 -1.881 -1.758 1.00 0.00 C ATOM 319 C LEU A 584 0.711 -3.220 -1.156 1.00 0.00 C ATOM 320 O LEU A 584 0.985 -3.308 0.035 1.00 0.00 O ATOM 321 CB LEU A 584 -1.205 -1.709 -1.712 1.00 0.00 C ATOM 322 CG LEU A 584 -1.703 -0.277 -1.909 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.621 0.120 -3.375 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.128 -0.135 -1.395 1.00 0.00 C ATOM 0 H LEU A 584 0.091 -1.527 -3.810 1.00 0.00 H new ATOM 0 HA LEU A 584 0.772 -1.091 -1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.650 -2.341 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.567 -2.074 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.062 0.393 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.980 1.142 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.586 0.056 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.238 -0.554 -3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.468 0.890 -1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.781 -0.816 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.158 -0.378 -0.333 1.00 0.00 H new ATOM 336 N GLN A 585 0.759 -4.261 -1.978 1.00 0.00 N ATOM 337 CA GLN A 585 1.144 -5.573 -1.487 1.00 0.00 C ATOM 338 C GLN A 585 2.565 -5.529 -0.938 1.00 0.00 C ATOM 339 O GLN A 585 2.807 -5.863 0.221 1.00 0.00 O ATOM 340 CB GLN A 585 1.043 -6.616 -2.603 1.00 0.00 C ATOM 341 CG GLN A 585 -0.253 -7.410 -2.575 1.00 0.00 C ATOM 342 CD GLN A 585 -1.027 -7.313 -3.875 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.096 -6.111 -4.435 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -1.557 -8.308 -4.371 1.00 0.00 N flip ATOM 0 H GLN A 585 0.539 -4.222 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 585 0.462 -5.857 -0.686 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.132 -6.115 -3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.884 -7.305 -2.523 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.029 -8.456 -2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.877 -7.050 -1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.479 -9.213 -3.906 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.074 -8.227 -5.246 1.00 0.00 H new ATOM 353 N ARG A 586 3.500 -5.110 -1.782 1.00 0.00 N ATOM 354 CA ARG A 586 4.895 -5.013 -1.388 1.00 0.00 C ATOM 355 C ARG A 586 5.153 -3.837 -0.449 1.00 0.00 C ATOM 356 O ARG A 586 5.913 -3.962 0.511 1.00 0.00 O ATOM 357 CB ARG A 586 5.793 -4.911 -2.613 1.00 0.00 C ATOM 358 CG ARG A 586 5.658 -3.605 -3.382 1.00 0.00 C ATOM 359 CD ARG A 586 6.862 -3.357 -4.278 1.00 0.00 C ATOM 360 NE ARG A 586 7.431 -2.027 -4.073 1.00 0.00 N ATOM 361 CZ ARG A 586 8.182 -1.694 -3.026 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.463 -2.591 -2.089 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.656 -0.461 -2.915 1.00 0.00 N ATOM 0 H ARG A 586 3.314 -4.832 -2.746 1.00 0.00 H new ATOM 0 HA ARG A 586 5.134 -5.926 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.830 -5.029 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.567 -5.739 -3.284 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.752 -3.630 -3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.549 -2.778 -2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.623 -4.112 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.567 -3.468 -5.321 1.00 0.00 H new ATOM 0 HE ARG A 586 7.241 -1.311 -4.774 1.00 0.00 H new ATOM 0 HH11 ARG A 586 8.103 -3.542 -2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.039 -2.329 -1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.445 0.233 -3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 586 9.232 -0.206 -2.112 1.00 0.00 H new ATOM 377 N HIS A 587 4.531 -2.691 -0.726 1.00 0.00 N ATOM 378 CA HIS A 587 4.728 -1.516 0.112 1.00 0.00 C ATOM 379 C HIS A 587 4.205 -1.799 1.510 1.00 0.00 C ATOM 380 O HIS A 587 4.920 -1.622 2.496 1.00 0.00 O ATOM 381 CB HIS A 587 4.049 -0.282 -0.502 1.00 0.00 C ATOM 382 CG HIS A 587 3.284 0.545 0.482 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.821 1.592 1.195 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.993 0.445 0.871 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.857 2.086 1.985 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.725 1.425 1.826 1.00 0.00 N ATOM 0 H HIS A 587 3.896 -2.555 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 587 5.794 -1.296 0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.809 0.342 -0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.372 -0.608 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.282 -0.279 0.501 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.989 2.916 2.663 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.839 1.596 2.302 1.00 0.00 H new ATOM 394 N LYS A 588 2.964 -2.271 1.592 1.00 0.00 N ATOM 395 CA LYS A 588 2.384 -2.609 2.880 1.00 0.00 C ATOM 396 C LYS A 588 3.262 -3.658 3.556 1.00 0.00 C ATOM 397 O LYS A 588 3.371 -3.713 4.781 1.00 0.00 O ATOM 398 CB LYS A 588 0.952 -3.129 2.720 1.00 0.00 C ATOM 399 CG LYS A 588 0.853 -4.605 2.359 1.00 0.00 C ATOM 400 CD LYS A 588 0.561 -5.462 3.580 1.00 0.00 C ATOM 401 CE LYS A 588 -0.096 -6.777 3.194 1.00 0.00 C ATOM 402 NZ LYS A 588 -0.785 -7.415 4.349 1.00 0.00 N ATOM 0 H LYS A 588 2.351 -2.425 0.791 1.00 0.00 H new ATOM 0 HA LYS A 588 2.339 -1.713 3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.411 -2.958 3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.451 -2.545 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.066 -4.747 1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.786 -4.931 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 588 1.489 -5.661 4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.090 -4.915 4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.815 -6.602 2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.659 -7.458 2.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -1.220 -8.309 4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.094 -7.606 5.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -1.523 -6.777 4.709 1.00 0.00 H new ATOM 416 N ARG A 589 3.896 -4.481 2.721 1.00 0.00 N ATOM 417 CA ARG A 589 4.787 -5.535 3.186 1.00 0.00 C ATOM 418 C ARG A 589 5.828 -4.976 4.152 1.00 0.00 C ATOM 419 O ARG A 589 6.291 -5.672 5.056 1.00 0.00 O ATOM 420 CB ARG A 589 5.484 -6.200 1.997 1.00 0.00 C ATOM 421 CG ARG A 589 5.500 -7.718 2.073 1.00 0.00 C ATOM 422 CD ARG A 589 4.092 -8.292 2.050 1.00 0.00 C ATOM 423 NE ARG A 589 3.706 -8.745 0.715 1.00 0.00 N ATOM 424 CZ ARG A 589 4.079 -9.910 0.190 1.00 0.00 C ATOM 425 NH1 ARG A 589 4.848 -10.742 0.881 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.681 -10.244 -1.030 1.00 0.00 N ATOM 0 H ARG A 589 3.804 -4.433 1.706 1.00 0.00 H new ATOM 0 HA ARG A 589 4.190 -6.280 3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.985 -5.896 1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.510 -5.837 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.071 -8.119 1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.007 -8.032 2.985 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.030 -9.127 2.748 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.387 -7.536 2.394 1.00 0.00 H new ATOM 0 HE ARG A 589 3.116 -8.132 0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 589 5.157 -10.490 1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 589 5.130 -11.633 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 589 3.090 -9.608 -1.565 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.966 -11.136 -1.433 1.00 0.00 H new ATOM 440 N THR A 590 6.189 -3.711 3.950 1.00 0.00 N ATOM 441 CA THR A 590 7.173 -3.049 4.797 1.00 0.00 C ATOM 442 C THR A 590 6.529 -1.919 5.597 1.00 0.00 C ATOM 443 O THR A 590 7.195 -0.958 5.979 1.00 0.00 O ATOM 444 CB THR A 590 8.318 -2.497 3.944 1.00 0.00 C ATOM 445 OG1 THR A 590 7.950 -2.454 2.576 1.00 0.00 O ATOM 446 CG2 THR A 590 9.590 -3.310 4.050 1.00 0.00 C ATOM 0 H THR A 590 5.813 -3.124 3.205 1.00 0.00 H new ATOM 0 HA THR A 590 7.570 -3.785 5.496 1.00 0.00 H new ATOM 0 HB THR A 590 8.511 -1.497 4.333 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.694 -2.097 2.048 1.00 0.00 H new ATOM 0 HG21 THR A 590 10.360 -2.864 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.929 -3.322 5.086 1.00 0.00 H new ATOM 0 HG23 THR A 590 9.398 -4.331 3.720 1.00 0.00 H new ATOM 454 N HIS A 591 5.228 -2.043 5.845 1.00 0.00 N ATOM 455 CA HIS A 591 4.494 -1.032 6.598 1.00 0.00 C ATOM 456 C HIS A 591 4.587 -1.297 8.097 1.00 0.00 C ATOM 457 O HIS A 591 4.895 -0.397 8.879 1.00 0.00 O ATOM 458 CB HIS A 591 3.029 -1.009 6.158 1.00 0.00 C ATOM 459 CG HIS A 591 2.514 0.362 5.852 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.782 1.473 6.619 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.728 0.791 4.832 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.165 2.520 6.054 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.512 2.158 4.966 1.00 0.00 N ATOM 0 H HIS A 591 4.661 -2.833 5.536 1.00 0.00 H new ATOM 0 HA HIS A 591 4.943 -0.060 6.394 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.915 -1.636 5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.416 -1.451 6.944 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.333 0.169 4.042 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.198 3.529 6.439 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.962 2.757 4.350 1.00 0.00 H new