USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 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 75:sc= 0.201! USER MOD Set 1.2: A 574 CYS SG : rot 167:sc= -0.156 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -2.48 K(o=-2.6,f=-15!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -0.154 K(o=-2.6,f=-8.8!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 64:sc= 1.12 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= 0.0273 USER MOD Single : A 585 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.84) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -37:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.213 3.993 -8.534 1.00 0.00 N ATOM 28 CA PRO A 566 -7.959 3.562 -7.350 1.00 0.00 C ATOM 29 C PRO A 566 -7.129 2.682 -6.417 1.00 0.00 C ATOM 30 O PRO A 566 -7.586 1.627 -5.976 1.00 0.00 O ATOM 31 CB PRO A 566 -9.111 2.763 -7.953 1.00 0.00 C ATOM 32 CG PRO A 566 -8.544 2.173 -9.199 1.00 0.00 C ATOM 33 CD PRO A 566 -7.525 3.161 -9.713 1.00 0.00 C ATOM 0 HA PRO A 566 -8.270 4.403 -6.731 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.458 1.988 -7.269 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.967 3.402 -8.170 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.081 1.208 -8.996 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.326 2.002 -9.938 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.636 2.657 -10.093 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.926 3.760 -10.530 1.00 0.00 H new ATOM 41 N PHE A 567 -5.911 3.123 -6.115 1.00 0.00 N ATOM 42 CA PHE A 567 -5.023 2.376 -5.231 1.00 0.00 C ATOM 43 C PHE A 567 -4.473 3.279 -4.134 1.00 0.00 C ATOM 44 O PHE A 567 -3.589 4.101 -4.380 1.00 0.00 O ATOM 45 CB PHE A 567 -3.869 1.761 -6.025 1.00 0.00 C ATOM 46 CG PHE A 567 -4.286 1.186 -7.349 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.836 -0.083 -7.426 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.129 1.917 -8.515 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.221 -0.614 -8.642 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.512 1.392 -9.734 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.058 0.125 -9.798 1.00 0.00 C ATOM 0 H PHE A 567 -5.517 3.994 -6.470 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.600 1.575 -4.769 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.108 2.523 -6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.406 0.976 -5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.965 -0.664 -6.525 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.703 2.908 -8.471 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.648 -1.605 -8.689 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.385 1.972 -10.636 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.357 -0.288 -10.750 1.00 0.00 H new ATOM 61 N MET A 568 -4.999 3.127 -2.924 1.00 0.00 N ATOM 62 CA MET A 568 -4.556 3.937 -1.796 1.00 0.00 C ATOM 63 C MET A 568 -4.558 3.130 -0.502 1.00 0.00 C ATOM 64 O MET A 568 -5.606 2.678 -0.042 1.00 0.00 O ATOM 65 CB MET A 568 -5.452 5.167 -1.644 1.00 0.00 C ATOM 66 CG MET A 568 -6.906 4.829 -1.361 1.00 0.00 C ATOM 67 SD MET A 568 -7.991 6.263 -1.490 1.00 0.00 S ATOM 68 CE MET A 568 -9.551 5.556 -0.965 1.00 0.00 C ATOM 0 H MET A 568 -5.730 2.452 -2.699 1.00 0.00 H new ATOM 0 HA MET A 568 -3.534 4.259 -1.996 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.068 5.788 -0.835 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.397 5.761 -2.556 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.239 4.062 -2.060 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.988 4.405 -0.360 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.325 6.323 -0.991 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.825 4.741 -1.635 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.454 5.174 0.051 1.00 0.00 H new ATOM 78 N CYS A 569 -3.377 2.961 0.083 1.00 0.00 N ATOM 79 CA CYS A 569 -3.235 2.219 1.325 1.00 0.00 C ATOM 80 C CYS A 569 -3.343 3.153 2.529 1.00 0.00 C ATOM 81 O CYS A 569 -3.024 2.778 3.655 1.00 0.00 O ATOM 82 CB CYS A 569 -1.902 1.455 1.324 1.00 0.00 C ATOM 83 SG CYS A 569 -1.300 0.909 2.941 1.00 0.00 S ATOM 0 H CYS A 569 -2.502 3.331 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.046 1.495 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.008 0.580 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.142 2.091 0.871 1.00 0.00 H new ATOM 0 HG CYS A 569 -1.992 -0.117 3.338 1.00 0.00 H new ATOM 88 N THR A 570 -3.813 4.370 2.294 1.00 0.00 N ATOM 89 CA THR A 570 -3.968 5.338 3.368 1.00 0.00 C ATOM 90 C THR A 570 -5.147 4.963 4.263 1.00 0.00 C ATOM 91 O THR A 570 -6.026 5.788 4.513 1.00 0.00 O ATOM 92 CB THR A 570 -4.177 6.743 2.790 1.00 0.00 C ATOM 93 OG1 THR A 570 -5.529 6.937 2.414 1.00 0.00 O ATOM 94 CG2 THR A 570 -3.322 7.029 1.574 1.00 0.00 C ATOM 0 H THR A 570 -4.092 4.709 1.373 1.00 0.00 H new ATOM 0 HA THR A 570 -3.058 5.332 3.969 1.00 0.00 H new ATOM 0 HB THR A 570 -3.885 7.425 3.589 1.00 0.00 H new ATOM 0 HG1 THR A 570 -6.100 6.891 3.209 1.00 0.00 H new ATOM 0 HG21 THR A 570 -3.522 8.040 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 570 -2.269 6.939 1.840 1.00 0.00 H new ATOM 0 HG23 THR A 570 -3.559 6.314 0.786 1.00 0.00 H new ATOM 102 N TRP A 571 -5.173 3.711 4.739 1.00 0.00 N ATOM 103 CA TRP A 571 -6.271 3.251 5.600 1.00 0.00 C ATOM 104 C TRP A 571 -6.618 4.285 6.683 1.00 0.00 C ATOM 105 O TRP A 571 -7.343 5.244 6.420 1.00 0.00 O ATOM 106 CB TRP A 571 -5.944 1.894 6.239 1.00 0.00 C ATOM 107 CG TRP A 571 -4.481 1.626 6.412 1.00 0.00 C ATOM 108 CD1 TRP A 571 -3.579 2.362 7.129 1.00 0.00 C ATOM 109 CD2 TRP A 571 -3.752 0.536 5.851 1.00 0.00 C ATOM 110 NE1 TRP A 571 -2.337 1.787 7.051 1.00 0.00 N ATOM 111 CE2 TRP A 571 -2.416 0.667 6.269 1.00 0.00 C ATOM 112 CE3 TRP A 571 -4.103 -0.541 5.035 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.432 -0.238 5.898 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.124 -1.438 4.666 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.803 -1.281 5.098 1.00 0.00 C ATOM 0 H TRP A 571 -4.459 3.008 4.547 1.00 0.00 H new ATOM 0 HA TRP A 571 -7.147 3.130 4.962 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -6.428 1.840 7.214 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -6.375 1.104 5.624 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -3.811 3.264 7.676 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -1.492 2.137 7.502 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -5.122 -0.669 4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.411 -0.122 6.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.381 -2.275 4.034 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.059 -2.001 4.792 1.00 0.00 H new ATOM 126 N SER A 572 -6.113 4.087 7.901 1.00 0.00 N ATOM 127 CA SER A 572 -6.388 5.007 8.997 1.00 0.00 C ATOM 128 C SER A 572 -5.331 6.105 9.072 1.00 0.00 C ATOM 129 O SER A 572 -5.659 7.284 9.204 1.00 0.00 O ATOM 130 CB SER A 572 -6.445 4.248 10.324 1.00 0.00 C ATOM 131 OG SER A 572 -6.785 5.114 11.393 1.00 0.00 O ATOM 0 H SER A 572 -5.514 3.300 8.150 1.00 0.00 H new ATOM 0 HA SER A 572 -7.355 5.474 8.809 1.00 0.00 H new ATOM 0 HB2 SER A 572 -7.178 3.444 10.256 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.479 3.783 10.522 1.00 0.00 H new ATOM 0 HG SER A 572 -6.816 4.604 12.230 1.00 0.00 H new ATOM 137 N TYR A 573 -4.062 5.713 8.993 1.00 0.00 N ATOM 138 CA TYR A 573 -2.966 6.674 9.059 1.00 0.00 C ATOM 139 C TYR A 573 -1.715 6.144 8.357 1.00 0.00 C ATOM 140 O TYR A 573 -0.627 6.127 8.935 1.00 0.00 O ATOM 141 CB TYR A 573 -2.651 7.010 10.520 1.00 0.00 C ATOM 142 CG TYR A 573 -2.544 8.493 10.794 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.660 9.317 10.716 1.00 0.00 C ATOM 144 CD2 TYR A 573 -1.326 9.069 11.132 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.565 10.672 10.967 1.00 0.00 C ATOM 146 CE2 TYR A 573 -1.223 10.424 11.384 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.345 11.221 11.301 1.00 0.00 C ATOM 148 OH TYR A 573 -2.246 12.570 11.552 1.00 0.00 O ATOM 0 H TYR A 573 -3.769 4.742 8.884 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.280 7.580 8.541 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.428 6.587 11.156 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.714 6.529 10.800 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -4.617 8.891 10.455 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -0.445 8.448 11.199 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.442 11.299 10.902 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -0.268 10.856 11.645 1.00 0.00 H new ATOM 0 HH TYR A 573 -1.318 12.794 11.774 1.00 0.00 H new ATOM 158 N CYS A 574 -1.871 5.722 7.106 1.00 0.00 N ATOM 159 CA CYS A 574 -0.748 5.205 6.330 1.00 0.00 C ATOM 160 C CYS A 574 -0.074 6.340 5.558 1.00 0.00 C ATOM 161 O CYS A 574 1.153 6.422 5.497 1.00 0.00 O ATOM 162 CB CYS A 574 -1.223 4.089 5.381 1.00 0.00 C ATOM 163 SG CYS A 574 -0.423 4.057 3.753 1.00 0.00 S ATOM 0 H CYS A 574 -2.762 5.728 6.609 1.00 0.00 H new ATOM 0 HA CYS A 574 -0.013 4.776 7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -1.057 3.128 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -2.298 4.192 5.236 1.00 0.00 H new ATOM 0 HG CYS A 574 -0.687 2.930 3.162 1.00 0.00 H new ATOM 168 N GLY A 575 -0.888 7.218 4.981 1.00 0.00 N ATOM 169 CA GLY A 575 -0.362 8.344 4.231 1.00 0.00 C ATOM 170 C GLY A 575 0.563 7.931 3.102 1.00 0.00 C ATOM 171 O GLY A 575 1.764 8.200 3.146 1.00 0.00 O ATOM 0 H GLY A 575 -1.906 7.169 5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.192 8.918 3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 575 0.177 9.005 4.910 1.00 0.00 H new ATOM 175 N LYS A 576 0.004 7.285 2.085 1.00 0.00 N ATOM 176 CA LYS A 576 0.785 6.846 0.937 1.00 0.00 C ATOM 177 C LYS A 576 -0.127 6.371 -0.190 1.00 0.00 C ATOM 178 O LYS A 576 -0.827 5.367 -0.055 1.00 0.00 O ATOM 179 CB LYS A 576 1.752 5.730 1.340 1.00 0.00 C ATOM 180 CG LYS A 576 3.172 6.217 1.582 1.00 0.00 C ATOM 181 CD LYS A 576 4.197 5.312 0.916 1.00 0.00 C ATOM 182 CE LYS A 576 5.572 5.959 0.882 1.00 0.00 C ATOM 183 NZ LYS A 576 6.430 5.501 2.009 1.00 0.00 N ATOM 0 H LYS A 576 -0.988 7.054 2.033 1.00 0.00 H new ATOM 0 HA LYS A 576 1.363 7.697 0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.382 5.249 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.765 4.971 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.279 7.232 1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.365 6.259 2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.252 4.365 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.876 5.083 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 576 6.060 5.725 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.464 7.043 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.359 5.965 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.977 5.747 2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.554 4.470 1.954 1.00 0.00 H new ATOM 197 N ARG A 577 -0.112 7.100 -1.302 1.00 0.00 N ATOM 198 CA ARG A 577 -0.935 6.756 -2.455 1.00 0.00 C ATOM 199 C ARG A 577 -0.183 5.810 -3.385 1.00 0.00 C ATOM 200 O ARG A 577 1.036 5.670 -3.286 1.00 0.00 O ATOM 201 CB ARG A 577 -1.345 8.021 -3.213 1.00 0.00 C ATOM 202 CG ARG A 577 -2.714 8.550 -2.818 1.00 0.00 C ATOM 203 CD ARG A 577 -3.303 9.434 -3.905 1.00 0.00 C ATOM 204 NE ARG A 577 -4.543 10.077 -3.477 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.725 9.465 -3.453 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.832 8.197 -3.830 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.804 10.124 -3.051 1.00 0.00 N ATOM 0 H ARG A 577 0.462 7.934 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.834 6.253 -2.098 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.600 8.797 -3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.341 7.811 -4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.386 7.714 -2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.633 9.117 -1.891 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.577 10.197 -4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.494 8.835 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 577 -4.501 11.052 -3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.006 7.686 -4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.740 7.734 -3.809 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.728 11.099 -2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.710 9.656 -3.032 1.00 0.00 H new ATOM 221 N PHE A 578 -0.913 5.154 -4.281 1.00 0.00 N ATOM 222 CA PHE A 578 -0.300 4.218 -5.214 1.00 0.00 C ATOM 223 C PHE A 578 -1.046 4.184 -6.542 1.00 0.00 C ATOM 224 O PHE A 578 -2.205 4.589 -6.630 1.00 0.00 O ATOM 225 CB PHE A 578 -0.265 2.819 -4.601 1.00 0.00 C ATOM 226 CG PHE A 578 0.596 2.731 -3.375 1.00 0.00 C ATOM 227 CD1 PHE A 578 0.091 3.067 -2.130 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.913 2.318 -3.471 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.886 2.991 -1.002 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.713 2.239 -2.349 1.00 0.00 C ATOM 231 CZ PHE A 578 2.199 2.576 -1.112 1.00 0.00 C ATOM 0 H PHE A 578 -1.923 5.253 -4.380 1.00 0.00 H new ATOM 0 HA PHE A 578 0.718 4.557 -5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.280 2.516 -4.346 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.101 2.112 -5.346 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -0.935 3.392 -2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.320 2.054 -4.436 1.00 0.00 H new ATOM 0 HE1 PHE A 578 0.481 3.256 -0.036 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.739 1.914 -2.438 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.823 2.515 -0.232 1.00 0.00 H new ATOM 241 N THR A 579 -0.367 3.693 -7.574 1.00 0.00 N ATOM 242 CA THR A 579 -0.955 3.596 -8.904 1.00 0.00 C ATOM 243 C THR A 579 -1.191 2.138 -9.296 1.00 0.00 C ATOM 244 O THR A 579 -1.872 1.857 -10.282 1.00 0.00 O ATOM 245 CB THR A 579 -0.049 4.271 -9.935 1.00 0.00 C ATOM 246 OG1 THR A 579 0.207 5.616 -9.573 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.630 4.274 -11.332 1.00 0.00 C ATOM 0 H THR A 579 0.594 3.355 -7.514 1.00 0.00 H new ATOM 0 HA THR A 579 -1.918 4.107 -8.883 1.00 0.00 H new ATOM 0 HB THR A 579 0.868 3.682 -9.942 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.789 6.030 -10.244 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.063 4.768 -12.013 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.793 3.248 -11.661 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.580 4.809 -11.330 1.00 0.00 H new ATOM 255 N ARG A 580 -0.628 1.212 -8.521 1.00 0.00 N ATOM 256 CA ARG A 580 -0.787 -0.210 -8.797 1.00 0.00 C ATOM 257 C ARG A 580 -1.268 -0.948 -7.553 1.00 0.00 C ATOM 258 O ARG A 580 -0.786 -0.702 -6.447 1.00 0.00 O ATOM 259 CB ARG A 580 0.535 -0.809 -9.281 1.00 0.00 C ATOM 260 CG ARG A 580 0.976 -0.292 -10.641 1.00 0.00 C ATOM 261 CD ARG A 580 0.757 -1.329 -11.731 1.00 0.00 C ATOM 262 NE ARG A 580 1.246 -0.871 -13.030 1.00 0.00 N ATOM 263 CZ ARG A 580 0.582 -0.027 -13.816 1.00 0.00 C ATOM 264 NH1 ARG A 580 -0.597 0.453 -13.441 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.099 0.338 -14.981 1.00 0.00 N ATOM 0 H ARG A 580 -0.060 1.423 -7.700 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.535 -0.324 -9.581 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.313 -0.591 -8.549 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.437 -1.894 -9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.422 0.615 -10.884 1.00 0.00 H new ATOM 0 HG3 ARG A 580 2.031 -0.020 -10.603 1.00 0.00 H new ATOM 0 HD2 ARG A 580 1.265 -2.254 -11.458 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.306 -1.559 -11.804 1.00 0.00 H new ATOM 0 HE ARG A 580 2.149 -1.219 -13.353 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.999 0.175 -12.546 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -1.101 1.100 -14.048 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.005 -0.028 -15.274 1.00 0.00 H new ATOM 0 HH22 ARG A 580 0.591 0.985 -15.584 1.00 0.00 H new ATOM 279 N SER A 581 -2.220 -1.854 -7.741 1.00 0.00 N ATOM 280 CA SER A 581 -2.766 -2.628 -6.633 1.00 0.00 C ATOM 281 C SER A 581 -1.704 -3.545 -6.035 1.00 0.00 C ATOM 282 O SER A 581 -1.735 -3.850 -4.844 1.00 0.00 O ATOM 283 CB SER A 581 -3.964 -3.455 -7.103 1.00 0.00 C ATOM 284 OG SER A 581 -3.725 -4.017 -8.382 1.00 0.00 O ATOM 0 H SER A 581 -2.630 -2.071 -8.650 1.00 0.00 H new ATOM 0 HA SER A 581 -3.094 -1.931 -5.862 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.165 -4.250 -6.385 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.853 -2.825 -7.139 1.00 0.00 H new ATOM 0 HG SER A 581 -4.505 -4.542 -8.659 1.00 0.00 H new ATOM 290 N ASP A 582 -0.767 -3.980 -6.872 1.00 0.00 N ATOM 291 CA ASP A 582 0.305 -4.865 -6.432 1.00 0.00 C ATOM 292 C ASP A 582 1.216 -4.172 -5.425 1.00 0.00 C ATOM 293 O ASP A 582 1.716 -4.801 -4.493 1.00 0.00 O ATOM 294 CB ASP A 582 1.125 -5.338 -7.633 1.00 0.00 C ATOM 295 CG ASP A 582 0.646 -6.672 -8.172 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.488 -6.729 -8.692 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.405 -7.659 -8.074 1.00 0.00 O ATOM 0 H ASP A 582 -0.729 -3.733 -7.861 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.151 -5.726 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.071 -4.590 -8.424 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.173 -5.421 -7.344 1.00 0.00 H new ATOM 302 N GLU A 583 1.432 -2.874 -5.617 1.00 0.00 N ATOM 303 CA GLU A 583 2.287 -2.105 -4.720 1.00 0.00 C ATOM 304 C GLU A 583 1.824 -2.227 -3.287 1.00 0.00 C ATOM 305 O GLU A 583 2.593 -2.604 -2.410 1.00 0.00 O ATOM 306 CB GLU A 583 2.308 -0.632 -5.118 1.00 0.00 C ATOM 307 CG GLU A 583 3.646 0.038 -4.861 1.00 0.00 C ATOM 308 CD GLU A 583 4.010 1.048 -5.932 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.651 0.823 -7.107 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.653 2.065 -5.595 1.00 0.00 O ATOM 0 H GLU A 583 1.028 -2.335 -6.383 1.00 0.00 H new ATOM 0 HA GLU A 583 3.294 -2.514 -4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.063 -0.545 -6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.532 -0.102 -4.566 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.618 0.536 -3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.424 -0.723 -4.806 1.00 0.00 H new ATOM 317 N LEU A 584 0.568 -1.903 -3.053 1.00 0.00 N ATOM 318 CA LEU A 584 0.018 -1.971 -1.711 1.00 0.00 C ATOM 319 C LEU A 584 0.223 -3.349 -1.103 1.00 0.00 C ATOM 320 O LEU A 584 0.431 -3.473 0.099 1.00 0.00 O ATOM 321 CB LEU A 584 -1.466 -1.602 -1.713 1.00 0.00 C ATOM 322 CG LEU A 584 -1.814 -0.325 -2.482 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.300 -0.660 -3.884 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.864 0.481 -1.730 1.00 0.00 C ATOM 0 H LEU A 584 -0.089 -1.592 -3.769 1.00 0.00 H new ATOM 0 HA LEU A 584 0.553 -1.247 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.030 -2.431 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.798 -1.489 -0.681 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.912 0.281 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.542 0.261 -4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.517 -1.194 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.189 -1.287 -3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.099 1.385 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.767 -0.118 -1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.479 0.754 -0.748 1.00 0.00 H new ATOM 336 N GLN A 585 0.184 -4.385 -1.931 1.00 0.00 N ATOM 337 CA GLN A 585 0.389 -5.736 -1.434 1.00 0.00 C ATOM 338 C GLN A 585 1.787 -5.863 -0.841 1.00 0.00 C ATOM 339 O GLN A 585 1.951 -6.234 0.320 1.00 0.00 O ATOM 340 CB GLN A 585 0.197 -6.762 -2.555 1.00 0.00 C ATOM 341 CG GLN A 585 -0.992 -6.469 -3.457 1.00 0.00 C ATOM 342 CD GLN A 585 -2.245 -6.109 -2.682 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.938 -6.982 -2.159 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.542 -4.817 -2.605 1.00 0.00 N ATOM 0 H GLN A 585 0.015 -4.317 -2.935 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.350 -5.936 -0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.102 -6.797 -3.162 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.071 -7.750 -2.113 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.738 -5.649 -4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.193 -7.341 -4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.939 -4.127 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.373 -4.514 -2.097 1.00 0.00 H new ATOM 353 N ARG A 586 2.790 -5.551 -1.652 1.00 0.00 N ATOM 354 CA ARG A 586 4.176 -5.622 -1.218 1.00 0.00 C ATOM 355 C ARG A 586 4.541 -4.495 -0.254 1.00 0.00 C ATOM 356 O ARG A 586 5.239 -4.723 0.734 1.00 0.00 O ATOM 357 CB ARG A 586 5.111 -5.600 -2.418 1.00 0.00 C ATOM 358 CG ARG A 586 5.090 -4.289 -3.189 1.00 0.00 C ATOM 359 CD ARG A 586 5.873 -4.391 -4.488 1.00 0.00 C ATOM 360 NE ARG A 586 5.006 -4.291 -5.660 1.00 0.00 N ATOM 361 CZ ARG A 586 5.453 -4.281 -6.914 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.754 -4.366 -7.163 1.00 0.00 N ATOM 363 NH2 ARG A 586 4.597 -4.187 -7.922 1.00 0.00 N ATOM 0 H ARG A 586 2.667 -5.245 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 586 4.293 -6.564 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.128 -5.794 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 586 4.840 -6.412 -3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.059 -4.010 -3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.511 -3.496 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.622 -3.600 -4.523 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.410 -5.339 -4.514 1.00 0.00 H new ATOM 0 HE ARG A 586 3.999 -4.225 -5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.417 -4.439 -6.392 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.091 -4.358 -8.126 1.00 0.00 H new ATOM 0 HH21 ARG A 586 3.596 -4.122 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 586 4.939 -4.179 -8.883 1.00 0.00 H new ATOM 377 N HIS A 587 4.085 -3.274 -0.542 1.00 0.00 N ATOM 378 CA HIS A 587 4.398 -2.140 0.318 1.00 0.00 C ATOM 379 C HIS A 587 3.801 -2.363 1.699 1.00 0.00 C ATOM 380 O HIS A 587 4.484 -2.210 2.711 1.00 0.00 O ATOM 381 CB HIS A 587 3.904 -0.824 -0.306 1.00 0.00 C ATOM 382 CG HIS A 587 3.155 0.065 0.637 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.726 1.098 1.346 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.846 0.055 0.974 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.762 1.673 2.080 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.599 1.077 1.890 1.00 0.00 N ATOM 0 H HIS A 587 3.507 -3.051 -1.352 1.00 0.00 H new ATOM 0 HA HIS A 587 5.480 -2.059 0.420 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.762 -0.277 -0.697 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.261 -1.057 -1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.108 -0.636 0.594 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.917 2.514 2.740 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.706 1.315 2.323 1.00 0.00 H new ATOM 394 N LYS A 588 2.531 -2.758 1.738 1.00 0.00 N ATOM 395 CA LYS A 588 1.880 -3.033 3.007 1.00 0.00 C ATOM 396 C LYS A 588 2.609 -4.179 3.701 1.00 0.00 C ATOM 397 O LYS A 588 2.681 -4.246 4.928 1.00 0.00 O ATOM 398 CB LYS A 588 0.401 -3.384 2.807 1.00 0.00 C ATOM 399 CG LYS A 588 0.146 -4.824 2.382 1.00 0.00 C ATOM 400 CD LYS A 588 -0.375 -5.664 3.537 1.00 0.00 C ATOM 401 CE LYS A 588 -0.235 -7.150 3.253 1.00 0.00 C ATOM 402 NZ LYS A 588 -1.503 -7.739 2.739 1.00 0.00 N ATOM 0 H LYS A 588 1.943 -2.892 0.916 1.00 0.00 H new ATOM 0 HA LYS A 588 1.924 -2.138 3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.134 -3.193 3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.019 -2.717 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.575 -4.841 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.069 -5.261 2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 588 0.172 -5.413 4.446 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.423 -5.424 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 588 0.560 -7.307 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.062 -7.668 4.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -1.366 -8.754 2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.256 -7.612 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -1.774 -7.263 1.855 1.00 0.00 H new ATOM 416 N ARG A 589 3.156 -5.075 2.879 1.00 0.00 N ATOM 417 CA ARG A 589 3.900 -6.232 3.362 1.00 0.00 C ATOM 418 C ARG A 589 4.923 -5.823 4.419 1.00 0.00 C ATOM 419 O ARG A 589 5.255 -6.602 5.312 1.00 0.00 O ATOM 420 CB ARG A 589 4.608 -6.927 2.198 1.00 0.00 C ATOM 421 CG ARG A 589 4.543 -8.445 2.265 1.00 0.00 C ATOM 422 CD ARG A 589 3.121 -8.952 2.083 1.00 0.00 C ATOM 423 NE ARG A 589 3.022 -9.921 0.994 1.00 0.00 N ATOM 424 CZ ARG A 589 1.868 -10.362 0.496 1.00 0.00 C ATOM 425 NH1 ARG A 589 0.715 -9.923 0.987 1.00 0.00 N ATOM 426 NH2 ARG A 589 1.868 -11.243 -0.494 1.00 0.00 N ATOM 0 H ARG A 589 3.094 -5.017 1.863 1.00 0.00 H new ATOM 0 HA ARG A 589 3.191 -6.923 3.818 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.162 -6.594 1.261 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.653 -6.617 2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.184 -8.872 1.493 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.931 -8.785 3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 589 2.778 -9.412 3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.459 -8.110 1.881 1.00 0.00 H new ATOM 0 HE ARG A 589 3.887 -10.281 0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 589 0.710 -9.245 1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 589 -0.166 -10.264 0.602 1.00 0.00 H new ATOM 0 HH21 ARG A 589 2.751 -11.583 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 589 0.985 -11.581 -0.876 1.00 0.00 H new ATOM 440 N THR A 590 5.418 -4.594 4.307 1.00 0.00 N ATOM 441 CA THR A 590 6.403 -4.076 5.249 1.00 0.00 C ATOM 442 C THR A 590 5.888 -2.816 5.935 1.00 0.00 C ATOM 443 O THR A 590 6.657 -1.904 6.241 1.00 0.00 O ATOM 444 CB THR A 590 7.719 -3.777 4.529 1.00 0.00 C ATOM 445 OG1 THR A 590 8.645 -3.164 5.410 1.00 0.00 O ATOM 446 CG2 THR A 590 7.553 -2.865 3.332 1.00 0.00 C ATOM 0 H THR A 590 5.152 -3.938 3.572 1.00 0.00 H new ATOM 0 HA THR A 590 6.578 -4.837 6.010 1.00 0.00 H new ATOM 0 HB THR A 590 8.084 -4.744 4.182 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.170 -2.551 6.009 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.524 -2.694 2.868 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.883 -3.331 2.610 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.133 -1.913 3.656 1.00 0.00 H new ATOM 454 N HIS A 591 4.582 -2.771 6.172 1.00 0.00 N ATOM 455 CA HIS A 591 3.961 -1.622 6.820 1.00 0.00 C ATOM 456 C HIS A 591 4.033 -1.748 8.338 1.00 0.00 C ATOM 457 O HIS A 591 4.503 -0.841 9.025 1.00 0.00 O ATOM 458 CB HIS A 591 2.505 -1.485 6.372 1.00 0.00 C ATOM 459 CG HIS A 591 2.093 -0.072 6.106 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.053 0.912 7.069 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.697 0.517 4.951 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.642 2.045 6.481 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.414 1.858 5.195 1.00 0.00 N ATOM 0 H HIS A 591 3.932 -3.517 5.925 1.00 0.00 H new ATOM 0 HA HIS A 591 4.509 -0.728 6.524 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.354 -2.075 5.468 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.856 -1.906 7.140 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.614 0.024 3.994 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.514 2.987 6.993 1.00 0.00 H new ATOM 0 HE2 HIS A 591 1.096 2.553 4.519 1.00 0.00 H new