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 -7:sc= -2.78 USER MOD Set 1.2: A 574 CYS SG : rot 119:sc= -0.52 USER MOD Set 1.3: A 587 HIS : no HE2:sc= -5 K(o=-11,f=-13!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -2.46 K(o=-11,f=-18!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 42:sc= 0.0568 USER MOD Single : A 572 SER OG : rot 180:sc= -0.202 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= -2.06 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 -44:sc= 0.919 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.043 4.758 -8.708 1.00 0.00 N ATOM 28 CA PRO A 566 -7.790 4.301 -7.535 1.00 0.00 C ATOM 29 C PRO A 566 -7.027 3.257 -6.724 1.00 0.00 C ATOM 30 O PRO A 566 -7.552 2.183 -6.429 1.00 0.00 O ATOM 31 CB PRO A 566 -9.043 3.688 -8.153 1.00 0.00 C ATOM 32 CG PRO A 566 -8.590 3.163 -9.472 1.00 0.00 C ATOM 33 CD PRO A 566 -7.493 4.084 -9.943 1.00 0.00 C ATOM 0 HA PRO A 566 -7.987 5.109 -6.830 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.446 2.892 -7.526 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.832 4.431 -8.271 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.225 2.140 -9.378 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.414 3.143 -10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.681 3.530 -10.415 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.860 4.800 -10.678 1.00 0.00 H new ATOM 41 N PHE A 567 -5.789 3.578 -6.364 1.00 0.00 N ATOM 42 CA PHE A 567 -4.958 2.667 -5.585 1.00 0.00 C ATOM 43 C PHE A 567 -4.365 3.378 -4.374 1.00 0.00 C ATOM 44 O PHE A 567 -3.310 4.003 -4.465 1.00 0.00 O ATOM 45 CB PHE A 567 -3.837 2.095 -6.454 1.00 0.00 C ATOM 46 CG PHE A 567 -4.329 1.432 -7.709 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.981 0.211 -7.653 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.139 2.032 -8.943 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.434 -0.401 -8.807 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.590 1.425 -10.100 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.238 0.207 -10.032 1.00 0.00 C ATOM 0 H PHE A 567 -5.339 4.462 -6.599 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.588 1.849 -5.234 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.151 2.898 -6.722 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.268 1.372 -5.870 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.137 -0.268 -6.698 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.633 2.984 -9.002 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.940 -1.353 -8.751 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.436 1.903 -11.056 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.591 -0.269 -10.935 1.00 0.00 H new ATOM 61 N MET A 568 -5.050 3.280 -3.240 1.00 0.00 N ATOM 62 CA MET A 568 -4.589 3.916 -2.012 1.00 0.00 C ATOM 63 C MET A 568 -4.712 2.964 -0.828 1.00 0.00 C ATOM 64 O MET A 568 -5.778 2.402 -0.579 1.00 0.00 O ATOM 65 CB MET A 568 -5.392 5.189 -1.742 1.00 0.00 C ATOM 66 CG MET A 568 -6.896 4.972 -1.751 1.00 0.00 C ATOM 67 SD MET A 568 -7.809 6.406 -1.151 1.00 0.00 S ATOM 68 CE MET A 568 -9.486 5.777 -1.190 1.00 0.00 C ATOM 0 H MET A 568 -5.926 2.766 -3.146 1.00 0.00 H new ATOM 0 HA MET A 568 -3.538 4.176 -2.138 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.098 5.596 -0.775 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.136 5.936 -2.493 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.219 4.739 -2.766 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.138 4.108 -1.133 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.173 6.550 -0.846 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.744 5.491 -2.210 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.563 4.907 -0.538 1.00 0.00 H new ATOM 78 N CYS A 569 -3.616 2.791 -0.096 1.00 0.00 N ATOM 79 CA CYS A 569 -3.610 1.910 1.065 1.00 0.00 C ATOM 80 C CYS A 569 -4.594 2.429 2.117 1.00 0.00 C ATOM 81 O CYS A 569 -4.594 3.615 2.446 1.00 0.00 O ATOM 82 CB CYS A 569 -2.181 1.785 1.628 1.00 0.00 C ATOM 83 SG CYS A 569 -1.825 2.832 3.060 1.00 0.00 S ATOM 0 H CYS A 569 -2.724 3.248 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.935 0.912 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.006 0.745 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.473 2.027 0.836 1.00 0.00 H new ATOM 0 HG CYS A 569 -2.826 3.634 3.271 1.00 0.00 H new ATOM 88 N THR A 570 -5.451 1.542 2.618 1.00 0.00 N ATOM 89 CA THR A 570 -6.461 1.926 3.603 1.00 0.00 C ATOM 90 C THR A 570 -5.951 1.823 5.041 1.00 0.00 C ATOM 91 O THR A 570 -6.744 1.822 5.982 1.00 0.00 O ATOM 92 CB THR A 570 -7.708 1.056 3.438 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.353 -0.260 3.050 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.679 1.591 2.408 1.00 0.00 C ATOM 0 H THR A 570 -5.467 0.555 2.360 1.00 0.00 H new ATOM 0 HA THR A 570 -6.704 2.972 3.418 1.00 0.00 H new ATOM 0 HB THR A 570 -8.196 1.063 4.412 1.00 0.00 H new ATOM 0 HG1 THR A 570 -6.570 -0.552 3.562 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.541 0.927 2.341 1.00 0.00 H new ATOM 0 HG22 THR A 570 -9.010 2.587 2.703 1.00 0.00 H new ATOM 0 HG23 THR A 570 -8.186 1.645 1.437 1.00 0.00 H new ATOM 102 N TRP A 571 -4.636 1.736 5.217 1.00 0.00 N ATOM 103 CA TRP A 571 -4.056 1.634 6.555 1.00 0.00 C ATOM 104 C TRP A 571 -4.605 2.717 7.482 1.00 0.00 C ATOM 105 O TRP A 571 -5.316 3.622 7.045 1.00 0.00 O ATOM 106 CB TRP A 571 -2.532 1.723 6.488 1.00 0.00 C ATOM 107 CG TRP A 571 -1.874 0.380 6.457 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.854 -0.055 7.253 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.197 -0.707 5.585 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.524 -1.349 6.930 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.335 -1.770 5.908 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.133 -0.886 4.562 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.383 -2.992 5.245 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.178 -2.097 3.905 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.310 -3.135 4.248 1.00 0.00 C ATOM 0 H TRP A 571 -3.955 1.734 4.457 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.336 0.663 6.964 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.244 2.284 5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.167 2.282 7.350 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.376 0.532 8.024 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.205 -1.905 7.377 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.809 -0.089 4.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.714 -3.798 5.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.896 -2.245 3.112 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.371 -4.072 3.715 1.00 0.00 H new ATOM 126 N SER A 572 -4.275 2.610 8.766 1.00 0.00 N ATOM 127 CA SER A 572 -4.739 3.571 9.763 1.00 0.00 C ATOM 128 C SER A 572 -4.333 4.995 9.396 1.00 0.00 C ATOM 129 O SER A 572 -5.149 5.916 9.454 1.00 0.00 O ATOM 130 CB SER A 572 -4.182 3.212 11.142 1.00 0.00 C ATOM 131 OG SER A 572 -2.794 3.488 11.220 1.00 0.00 O ATOM 0 H SER A 572 -3.687 1.866 9.141 1.00 0.00 H new ATOM 0 HA SER A 572 -5.828 3.524 9.788 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.712 3.776 11.910 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.358 2.156 11.345 1.00 0.00 H new ATOM 0 HG SER A 572 -2.463 3.251 12.112 1.00 0.00 H new ATOM 137 N TYR A 573 -3.070 5.174 9.023 1.00 0.00 N ATOM 138 CA TYR A 573 -2.567 6.493 8.653 1.00 0.00 C ATOM 139 C TYR A 573 -1.227 6.388 7.931 1.00 0.00 C ATOM 140 O TYR A 573 -0.168 6.521 8.544 1.00 0.00 O ATOM 141 CB TYR A 573 -2.423 7.373 9.896 1.00 0.00 C ATOM 142 CG TYR A 573 -2.819 8.814 9.667 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.160 9.594 8.724 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.852 9.395 10.392 1.00 0.00 C ATOM 145 CE1 TYR A 573 -2.519 10.912 8.512 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.217 10.712 10.185 1.00 0.00 C ATOM 147 CZ TYR A 573 -3.547 11.466 9.244 1.00 0.00 C ATOM 148 OH TYR A 573 -3.907 12.777 9.035 1.00 0.00 O ATOM 0 H TYR A 573 -2.378 4.426 8.969 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.287 6.949 7.973 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.036 6.959 10.697 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.388 7.339 10.237 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.355 9.163 8.148 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.379 8.808 11.130 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -1.996 11.505 7.776 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -5.022 11.148 10.757 1.00 0.00 H new ATOM 0 HH TYR A 573 -4.649 13.011 9.631 1.00 0.00 H new ATOM 158 N CYS A 574 -1.283 6.152 6.626 1.00 0.00 N ATOM 159 CA CYS A 574 -0.077 6.033 5.816 1.00 0.00 C ATOM 160 C CYS A 574 0.178 7.318 5.036 1.00 0.00 C ATOM 161 O CYS A 574 1.282 7.863 5.058 1.00 0.00 O ATOM 162 CB CYS A 574 -0.206 4.858 4.849 1.00 0.00 C ATOM 163 SG CYS A 574 1.253 4.577 3.818 1.00 0.00 S ATOM 0 H CYS A 574 -2.153 6.039 6.105 1.00 0.00 H new ATOM 0 HA CYS A 574 0.767 5.857 6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.412 3.953 5.421 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.066 5.028 4.202 1.00 0.00 H new ATOM 0 HG CYS A 574 1.732 3.393 4.058 1.00 0.00 H new ATOM 168 N GLY A 575 -0.853 7.796 4.347 1.00 0.00 N ATOM 169 CA GLY A 575 -0.726 9.013 3.569 1.00 0.00 C ATOM 170 C GLY A 575 0.125 8.824 2.328 1.00 0.00 C ATOM 171 O GLY A 575 1.012 9.630 2.049 1.00 0.00 O ATOM 0 H GLY A 575 -1.775 7.361 4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.718 9.358 3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.287 9.794 4.191 1.00 0.00 H new ATOM 175 N LYS A 576 -0.146 7.759 1.580 1.00 0.00 N ATOM 176 CA LYS A 576 0.599 7.473 0.367 1.00 0.00 C ATOM 177 C LYS A 576 -0.299 6.840 -0.690 1.00 0.00 C ATOM 178 O LYS A 576 -0.894 5.786 -0.464 1.00 0.00 O ATOM 179 CB LYS A 576 1.781 6.551 0.670 1.00 0.00 C ATOM 180 CG LYS A 576 2.877 7.214 1.489 1.00 0.00 C ATOM 181 CD LYS A 576 3.933 6.210 1.922 1.00 0.00 C ATOM 182 CE LYS A 576 4.712 6.710 3.128 1.00 0.00 C ATOM 183 NZ LYS A 576 5.745 7.711 2.746 1.00 0.00 N ATOM 0 H LYS A 576 -0.877 7.082 1.796 1.00 0.00 H new ATOM 0 HA LYS A 576 0.978 8.417 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.419 5.674 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 576 2.205 6.197 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.344 8.004 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.440 7.686 2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.457 5.260 2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.619 6.022 1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.023 7.155 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.190 5.867 3.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.254 8.027 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.418 7.279 2.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.287 8.528 2.294 1.00 0.00 H new ATOM 197 N ARG A 577 -0.391 7.489 -1.846 1.00 0.00 N ATOM 198 CA ARG A 577 -1.213 6.988 -2.940 1.00 0.00 C ATOM 199 C ARG A 577 -0.405 6.058 -3.836 1.00 0.00 C ATOM 200 O ARG A 577 0.824 6.037 -3.776 1.00 0.00 O ATOM 201 CB ARG A 577 -1.780 8.149 -3.756 1.00 0.00 C ATOM 202 CG ARG A 577 -3.156 8.598 -3.287 1.00 0.00 C ATOM 203 CD ARG A 577 -3.214 10.102 -3.062 1.00 0.00 C ATOM 204 NE ARG A 577 -4.278 10.732 -3.841 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.177 11.024 -5.135 1.00 0.00 C ATOM 206 NH1 ARG A 577 -3.063 10.744 -5.801 1.00 0.00 N ATOM 207 NH2 ARG A 577 -5.192 11.597 -5.767 1.00 0.00 N ATOM 0 H ARG A 577 0.094 8.363 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.042 6.423 -2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.092 8.993 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.839 7.853 -4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.903 8.312 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.411 8.082 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.372 10.304 -2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -2.256 10.546 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.150 10.961 -3.364 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -2.279 10.303 -5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -2.991 10.970 -6.793 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.051 11.814 -5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -5.114 11.821 -6.759 1.00 0.00 H new ATOM 221 N PHE A 578 -1.101 5.279 -4.656 1.00 0.00 N ATOM 222 CA PHE A 578 -0.440 4.337 -5.549 1.00 0.00 C ATOM 223 C PHE A 578 -1.060 4.354 -6.941 1.00 0.00 C ATOM 224 O PHE A 578 -2.167 4.856 -7.136 1.00 0.00 O ATOM 225 CB PHE A 578 -0.517 2.928 -4.966 1.00 0.00 C ATOM 226 CG PHE A 578 0.022 2.835 -3.569 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.737 3.254 -2.489 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.288 2.332 -3.339 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.238 3.171 -1.203 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.793 2.245 -2.058 1.00 0.00 C ATOM 231 CZ PHE A 578 1.029 2.665 -0.987 1.00 0.00 C ATOM 0 H PHE A 578 -2.119 5.281 -4.720 1.00 0.00 H new ATOM 0 HA PHE A 578 0.603 4.640 -5.642 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.555 2.596 -4.970 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.038 2.245 -5.609 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.728 3.649 -2.653 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.890 2.003 -4.173 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.838 3.501 -0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.784 1.849 -1.893 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.421 2.598 0.017 1.00 0.00 H new ATOM 241 N THR A 579 -0.334 3.797 -7.903 1.00 0.00 N ATOM 242 CA THR A 579 -0.802 3.736 -9.281 1.00 0.00 C ATOM 243 C THR A 579 -1.234 2.318 -9.652 1.00 0.00 C ATOM 244 O THR A 579 -1.918 2.113 -10.655 1.00 0.00 O ATOM 245 CB THR A 579 0.297 4.210 -10.234 1.00 0.00 C ATOM 246 OG1 THR A 579 1.124 5.174 -9.606 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.240 4.826 -11.508 1.00 0.00 C ATOM 0 H THR A 579 0.585 3.380 -7.752 1.00 0.00 H new ATOM 0 HA THR A 579 -1.666 4.394 -9.373 1.00 0.00 H new ATOM 0 HB THR A 579 0.861 3.314 -10.493 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.821 5.463 -10.231 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.592 5.141 -12.139 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.842 4.091 -12.042 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.856 5.691 -11.262 1.00 0.00 H new ATOM 255 N ARG A 580 -0.835 1.340 -8.839 1.00 0.00 N ATOM 256 CA ARG A 580 -1.187 -0.051 -9.091 1.00 0.00 C ATOM 257 C ARG A 580 -1.481 -0.779 -7.785 1.00 0.00 C ATOM 258 O ARG A 580 -0.913 -0.458 -6.741 1.00 0.00 O ATOM 259 CB ARG A 580 -0.058 -0.758 -9.842 1.00 0.00 C ATOM 260 CG ARG A 580 0.037 -0.361 -11.308 1.00 0.00 C ATOM 261 CD ARG A 580 -0.014 -1.574 -12.225 1.00 0.00 C ATOM 262 NE ARG A 580 1.296 -1.888 -12.789 1.00 0.00 N ATOM 263 CZ ARG A 580 1.609 -3.066 -13.325 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.711 -4.042 -13.370 1.00 0.00 N ATOM 265 NH2 ARG A 580 2.824 -3.268 -13.817 1.00 0.00 N ATOM 0 H ARG A 580 -0.269 1.488 -8.003 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.086 -0.068 -9.707 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.889 -0.535 -9.351 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.206 -1.836 -9.774 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -0.780 0.316 -11.555 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.965 0.184 -11.478 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.385 -2.434 -11.668 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.722 -1.388 -13.033 1.00 0.00 H new ATOM 0 HE ARG A 580 2.013 -1.163 -12.771 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.225 -3.892 -12.993 1.00 0.00 H new ATOM 0 HH12 ARG A 580 0.956 -4.942 -13.782 1.00 0.00 H new ATOM 0 HH21 ARG A 580 3.518 -2.521 -13.785 1.00 0.00 H new ATOM 0 HH22 ARG A 580 3.064 -4.170 -14.228 1.00 0.00 H new ATOM 279 N SER A 581 -2.374 -1.759 -7.849 1.00 0.00 N ATOM 280 CA SER A 581 -2.747 -2.531 -6.671 1.00 0.00 C ATOM 281 C SER A 581 -1.559 -3.324 -6.136 1.00 0.00 C ATOM 282 O SER A 581 -1.395 -3.469 -4.925 1.00 0.00 O ATOM 283 CB SER A 581 -3.900 -3.480 -7.002 1.00 0.00 C ATOM 284 OG SER A 581 -4.828 -3.547 -5.933 1.00 0.00 O ATOM 0 H SER A 581 -2.853 -2.038 -8.705 1.00 0.00 H new ATOM 0 HA SER A 581 -3.069 -1.832 -5.899 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.406 -3.141 -7.906 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.508 -4.475 -7.210 1.00 0.00 H new ATOM 0 HG SER A 581 -5.556 -4.159 -6.170 1.00 0.00 H new ATOM 290 N ASP A 582 -0.736 -3.837 -7.047 1.00 0.00 N ATOM 291 CA ASP A 582 0.435 -4.626 -6.671 1.00 0.00 C ATOM 292 C ASP A 582 1.303 -3.887 -5.660 1.00 0.00 C ATOM 293 O ASP A 582 1.851 -4.494 -4.740 1.00 0.00 O ATOM 294 CB ASP A 582 1.261 -4.971 -7.910 1.00 0.00 C ATOM 295 CG ASP A 582 2.162 -6.171 -7.690 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.943 -6.155 -6.716 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.085 -7.126 -8.492 1.00 0.00 O ATOM 0 H ASP A 582 -0.858 -3.720 -8.053 1.00 0.00 H new ATOM 0 HA ASP A 582 0.080 -5.546 -6.206 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.591 -5.172 -8.746 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.869 -4.110 -8.189 1.00 0.00 H new ATOM 302 N GLU A 583 1.423 -2.575 -5.829 1.00 0.00 N ATOM 303 CA GLU A 583 2.222 -1.765 -4.918 1.00 0.00 C ATOM 304 C GLU A 583 1.763 -1.943 -3.493 1.00 0.00 C ATOM 305 O GLU A 583 2.549 -2.279 -2.618 1.00 0.00 O ATOM 306 CB GLU A 583 2.140 -0.291 -5.290 1.00 0.00 C ATOM 307 CG GLU A 583 3.434 0.462 -5.033 1.00 0.00 C ATOM 308 CD GLU A 583 3.599 1.667 -5.938 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.065 1.639 -7.067 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.262 2.639 -5.519 1.00 0.00 O ATOM 0 H GLU A 583 0.980 -2.052 -6.584 1.00 0.00 H new ATOM 0 HA GLU A 583 3.255 -2.101 -5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.879 -0.203 -6.345 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.336 0.177 -4.722 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.460 0.787 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.277 -0.213 -5.177 1.00 0.00 H new ATOM 317 N LEU A 584 0.488 -1.710 -3.262 1.00 0.00 N ATOM 318 CA LEU A 584 -0.062 -1.835 -1.925 1.00 0.00 C ATOM 319 C LEU A 584 0.246 -3.200 -1.331 1.00 0.00 C ATOM 320 O LEU A 584 0.449 -3.317 -0.127 1.00 0.00 O ATOM 321 CB LEU A 584 -1.571 -1.588 -1.935 1.00 0.00 C ATOM 322 CG LEU A 584 -2.003 -0.254 -2.551 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.710 -0.479 -3.878 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.902 0.511 -1.592 1.00 0.00 C ATOM 0 H LEU A 584 -0.185 -1.434 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 584 0.410 -1.078 -1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.053 -2.397 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.939 -1.634 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.109 0.342 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.009 0.481 -4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.035 -0.984 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.594 -1.096 -3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.199 1.456 -2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.790 -0.082 -1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.362 0.708 -0.666 1.00 0.00 H new ATOM 336 N GLN A 585 0.300 -4.226 -2.170 1.00 0.00 N ATOM 337 CA GLN A 585 0.604 -5.562 -1.687 1.00 0.00 C ATOM 338 C GLN A 585 2.024 -5.607 -1.141 1.00 0.00 C ATOM 339 O GLN A 585 2.248 -5.966 0.015 1.00 0.00 O ATOM 340 CB GLN A 585 0.439 -6.588 -2.810 1.00 0.00 C ATOM 341 CG GLN A 585 -0.923 -7.264 -2.818 1.00 0.00 C ATOM 342 CD GLN A 585 -1.640 -7.120 -4.146 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.597 -5.920 -4.715 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.225 -8.075 -4.656 1.00 0.00 N flip ATOM 0 H GLN A 585 0.139 -4.159 -3.175 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.093 -5.810 -0.886 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.596 -6.094 -3.769 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.213 -7.349 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.800 -8.323 -2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.541 -6.837 -2.028 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.233 -8.979 -4.184 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.702 -7.962 -5.550 1.00 0.00 H new ATOM 353 N ARG A 586 2.981 -5.240 -1.984 1.00 0.00 N ATOM 354 CA ARG A 586 4.382 -5.233 -1.596 1.00 0.00 C ATOM 355 C ARG A 586 4.714 -4.088 -0.645 1.00 0.00 C ATOM 356 O ARG A 586 5.514 -4.254 0.275 1.00 0.00 O ATOM 357 CB ARG A 586 5.278 -5.166 -2.824 1.00 0.00 C ATOM 358 CG ARG A 586 5.082 -3.918 -3.673 1.00 0.00 C ATOM 359 CD ARG A 586 6.410 -3.259 -4.011 1.00 0.00 C ATOM 360 NE ARG A 586 6.240 -2.106 -4.893 1.00 0.00 N ATOM 361 CZ ARG A 586 6.075 -2.198 -6.211 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.051 -3.385 -6.803 1.00 0.00 N ATOM 363 NH2 ARG A 586 5.930 -1.098 -6.938 1.00 0.00 N ATOM 0 H ARG A 586 2.809 -4.942 -2.944 1.00 0.00 H new ATOM 0 HA ARG A 586 4.568 -6.166 -1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.319 -5.214 -2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.094 -6.045 -3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.561 -4.181 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.449 -3.209 -3.139 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.902 -2.943 -3.091 1.00 0.00 H new ATOM 0 HD3 ARG A 586 7.065 -3.988 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 586 6.248 -1.176 -4.474 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.159 -4.234 -6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 586 5.924 -3.449 -7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.945 -0.183 -6.487 1.00 0.00 H new ATOM 0 HH22 ARG A 586 5.804 -1.167 -7.948 1.00 0.00 H new ATOM 377 N HIS A 587 4.106 -2.924 -0.861 1.00 0.00 N ATOM 378 CA HIS A 587 4.368 -1.782 0.000 1.00 0.00 C ATOM 379 C HIS A 587 3.850 -2.083 1.395 1.00 0.00 C ATOM 380 O HIS A 587 4.518 -1.803 2.390 1.00 0.00 O ATOM 381 CB HIS A 587 3.737 -0.500 -0.566 1.00 0.00 C ATOM 382 CG HIS A 587 2.996 0.312 0.449 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.562 1.321 1.195 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.706 0.228 0.843 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.616 1.810 2.007 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.467 1.181 1.834 1.00 0.00 N ATOM 0 H HIS A 587 3.439 -2.751 -1.613 1.00 0.00 H new ATOM 0 HA HIS A 587 5.443 -1.609 0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.522 0.115 -1.006 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.053 -0.769 -1.371 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.529 1.639 1.139 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.976 -0.466 0.453 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.772 2.614 2.711 1.00 0.00 H new ATOM 394 N LYS A 588 2.667 -2.688 1.461 1.00 0.00 N ATOM 395 CA LYS A 588 2.095 -3.055 2.742 1.00 0.00 C ATOM 396 C LYS A 588 3.020 -4.054 3.427 1.00 0.00 C ATOM 397 O LYS A 588 3.142 -4.084 4.652 1.00 0.00 O ATOM 398 CB LYS A 588 0.690 -3.652 2.576 1.00 0.00 C ATOM 399 CG LYS A 588 0.658 -5.079 2.033 1.00 0.00 C ATOM 400 CD LYS A 588 -0.396 -5.920 2.738 1.00 0.00 C ATOM 401 CE LYS A 588 0.212 -7.158 3.378 1.00 0.00 C ATOM 402 NZ LYS A 588 0.519 -6.944 4.819 1.00 0.00 N ATOM 0 H LYS A 588 2.096 -2.930 0.651 1.00 0.00 H new ATOM 0 HA LYS A 588 1.997 -2.159 3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.187 -3.635 3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.115 -3.011 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.452 -5.058 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.638 -5.540 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.890 -5.320 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.162 -6.219 2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.477 -7.996 3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 588 1.125 -7.429 2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 0.932 -7.811 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 1.196 -6.161 4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -0.356 -6.710 5.329 1.00 0.00 H new ATOM 416 N ARG A 589 3.674 -4.868 2.598 1.00 0.00 N ATOM 417 CA ARG A 589 4.608 -5.883 3.068 1.00 0.00 C ATOM 418 C ARG A 589 5.631 -5.283 4.029 1.00 0.00 C ATOM 419 O ARG A 589 6.166 -5.977 4.894 1.00 0.00 O ATOM 420 CB ARG A 589 5.322 -6.533 1.880 1.00 0.00 C ATOM 421 CG ARG A 589 5.277 -8.052 1.901 1.00 0.00 C ATOM 422 CD ARG A 589 3.968 -8.576 1.331 1.00 0.00 C ATOM 423 NE ARG A 589 4.031 -10.005 1.035 1.00 0.00 N ATOM 424 CZ ARG A 589 4.596 -10.512 -0.059 1.00 0.00 C ATOM 425 NH1 ARG A 589 5.151 -9.711 -0.960 1.00 0.00 N ATOM 426 NH2 ARG A 589 4.606 -11.824 -0.251 1.00 0.00 N ATOM 0 H ARG A 589 3.569 -4.840 1.584 1.00 0.00 H new ATOM 0 HA ARG A 589 4.041 -6.644 3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.868 -6.177 0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.363 -6.209 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.112 -8.450 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.398 -8.407 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.163 -8.388 2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.724 -8.028 0.421 1.00 0.00 H new ATOM 0 HE ARG A 589 3.618 -10.653 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 589 5.146 -8.701 -0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 589 5.582 -10.105 -1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.181 -12.444 0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 589 5.038 -12.214 -1.089 1.00 0.00 H new ATOM 440 N THR A 590 5.896 -3.989 3.871 1.00 0.00 N ATOM 441 CA THR A 590 6.853 -3.295 4.725 1.00 0.00 C ATOM 442 C THR A 590 6.181 -2.145 5.466 1.00 0.00 C ATOM 443 O THR A 590 6.815 -1.135 5.773 1.00 0.00 O ATOM 444 CB THR A 590 8.024 -2.768 3.894 1.00 0.00 C ATOM 445 OG1 THR A 590 8.998 -2.165 4.727 1.00 0.00 O ATOM 446 CG2 THR A 590 7.610 -1.745 2.858 1.00 0.00 C ATOM 0 H THR A 590 5.461 -3.401 3.160 1.00 0.00 H new ATOM 0 HA THR A 590 7.232 -4.007 5.459 1.00 0.00 H new ATOM 0 HB THR A 590 8.429 -3.640 3.379 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.554 -1.602 5.395 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.488 -1.413 2.304 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.895 -2.194 2.169 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.149 -0.891 3.354 1.00 0.00 H new ATOM 454 N HIS A 591 4.893 -2.306 5.749 1.00 0.00 N ATOM 455 CA HIS A 591 4.130 -1.283 6.453 1.00 0.00 C ATOM 456 C HIS A 591 4.266 -1.447 7.963 1.00 0.00 C ATOM 457 O HIS A 591 4.264 -0.467 8.708 1.00 0.00 O ATOM 458 CB HIS A 591 2.656 -1.352 6.048 1.00 0.00 C ATOM 459 CG HIS A 591 2.061 -0.019 5.721 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.110 1.071 6.561 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.391 0.392 4.614 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.483 2.087 5.953 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.029 1.727 4.768 1.00 0.00 N ATOM 0 H HIS A 591 4.355 -3.137 5.501 1.00 0.00 H new ATOM 0 HA HIS A 591 4.530 -0.308 6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.556 -2.007 5.183 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.086 -1.806 6.859 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.173 -0.220 3.751 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.365 3.073 6.378 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.518 2.307 4.102 1.00 0.00 H new