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 -163:sc= -0.178 USER MOD Set 1.2: A 574 CYS SG : rot 70:sc= -0.0129 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -3.29 K(o=-9.3,f=-9.8) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -5.82! C(o=-9.3!,f=-17!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 4:sc= 0.319 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 -86:sc= 1.27 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.06 F(o=-3.1!,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= 0.971 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.526 4.988 -9.145 1.00 0.00 N ATOM 28 CA PRO A 566 -7.450 4.841 -8.017 1.00 0.00 C ATOM 29 C PRO A 566 -7.046 3.710 -7.076 1.00 0.00 C ATOM 30 O PRO A 566 -7.814 2.775 -6.846 1.00 0.00 O ATOM 31 CB PRO A 566 -8.782 4.528 -8.697 1.00 0.00 C ATOM 32 CG PRO A 566 -8.406 3.845 -9.966 1.00 0.00 C ATOM 33 CD PRO A 566 -7.089 4.438 -10.395 1.00 0.00 C ATOM 0 HA PRO A 566 -7.475 5.731 -7.388 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.405 3.888 -8.072 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.352 5.437 -8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.317 2.769 -9.816 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.168 3.998 -10.730 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.434 3.684 -10.831 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.226 5.214 -11.148 1.00 0.00 H new ATOM 41 N PHE A 567 -5.837 3.804 -6.532 1.00 0.00 N ATOM 42 CA PHE A 567 -5.329 2.794 -5.611 1.00 0.00 C ATOM 43 C PHE A 567 -4.797 3.444 -4.338 1.00 0.00 C ATOM 44 O PHE A 567 -4.031 4.406 -4.396 1.00 0.00 O ATOM 45 CB PHE A 567 -4.223 1.974 -6.279 1.00 0.00 C ATOM 46 CG PHE A 567 -4.664 1.279 -7.535 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.487 0.166 -7.473 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.256 1.737 -8.776 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.894 -0.478 -8.626 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.660 1.099 -9.933 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.480 -0.011 -9.858 1.00 0.00 C ATOM 0 H PHE A 567 -5.190 4.571 -6.714 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.152 2.131 -5.345 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.386 2.632 -6.513 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.856 1.230 -5.572 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.814 -0.203 -6.512 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.614 2.603 -8.841 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.535 -1.345 -8.564 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.335 1.467 -10.895 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.796 -0.512 -10.761 1.00 0.00 H new ATOM 61 N MET A 568 -5.209 2.918 -3.190 1.00 0.00 N ATOM 62 CA MET A 568 -4.771 3.457 -1.906 1.00 0.00 C ATOM 63 C MET A 568 -4.660 2.358 -0.856 1.00 0.00 C ATOM 64 O MET A 568 -5.597 1.587 -0.650 1.00 0.00 O ATOM 65 CB MET A 568 -5.743 4.533 -1.419 1.00 0.00 C ATOM 66 CG MET A 568 -7.203 4.213 -1.703 1.00 0.00 C ATOM 67 SD MET A 568 -7.827 5.058 -3.169 1.00 0.00 S ATOM 68 CE MET A 568 -9.540 4.536 -3.155 1.00 0.00 C ATOM 0 H MET A 568 -5.843 2.122 -3.121 1.00 0.00 H new ATOM 0 HA MET A 568 -3.785 3.899 -2.052 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.612 4.669 -0.345 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.489 5.481 -1.894 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.316 3.137 -1.833 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.807 4.495 -0.841 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.062 4.977 -4.004 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.590 3.449 -3.224 1.00 0.00 H new ATOM 0 HE3 MET A 568 -10.012 4.863 -2.229 1.00 0.00 H new ATOM 78 N CYS A 569 -3.515 2.301 -0.181 1.00 0.00 N ATOM 79 CA CYS A 569 -3.301 1.305 0.858 1.00 0.00 C ATOM 80 C CYS A 569 -4.294 1.525 1.999 1.00 0.00 C ATOM 81 O CYS A 569 -4.737 2.650 2.232 1.00 0.00 O ATOM 82 CB CYS A 569 -1.851 1.360 1.365 1.00 0.00 C ATOM 83 SG CYS A 569 -1.514 2.670 2.569 1.00 0.00 S ATOM 0 H CYS A 569 -2.727 2.930 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.470 0.312 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.602 0.399 1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.187 1.492 0.510 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.231 2.864 2.652 1.00 0.00 H new ATOM 88 N THR A 570 -4.655 0.453 2.694 1.00 0.00 N ATOM 89 CA THR A 570 -5.614 0.548 3.791 1.00 0.00 C ATOM 90 C THR A 570 -4.933 0.839 5.128 1.00 0.00 C ATOM 91 O THR A 570 -5.478 0.530 6.188 1.00 0.00 O ATOM 92 CB THR A 570 -6.431 -0.740 3.886 1.00 0.00 C ATOM 93 OG1 THR A 570 -5.581 -1.870 3.979 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.348 -0.949 2.700 1.00 0.00 C ATOM 0 H THR A 570 -4.301 -0.488 2.520 1.00 0.00 H new ATOM 0 HA THR A 570 -6.277 1.386 3.574 1.00 0.00 H new ATOM 0 HB THR A 570 -7.040 -0.633 4.784 1.00 0.00 H new ATOM 0 HG1 THR A 570 -4.648 -1.574 4.029 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.900 -1.880 2.827 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.049 -0.117 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.755 -1.000 1.787 1.00 0.00 H new ATOM 102 N TRP A 571 -3.750 1.443 5.078 1.00 0.00 N ATOM 103 CA TRP A 571 -3.016 1.781 6.293 1.00 0.00 C ATOM 104 C TRP A 571 -3.178 3.260 6.628 1.00 0.00 C ATOM 105 O TRP A 571 -2.487 4.112 6.069 1.00 0.00 O ATOM 106 CB TRP A 571 -1.533 1.437 6.137 1.00 0.00 C ATOM 107 CG TRP A 571 -1.270 -0.036 6.150 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.667 -0.754 7.142 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.607 -0.971 5.124 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.611 -2.082 6.794 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.183 -2.240 5.558 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.228 -0.858 3.879 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.363 -3.387 4.790 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.406 -1.994 3.117 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.976 -3.244 3.574 1.00 0.00 C ATOM 0 H TRP A 571 -3.280 1.708 4.212 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.428 1.193 7.113 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.164 1.858 5.202 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -0.970 1.908 6.942 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.289 -0.339 8.065 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.210 -2.828 7.362 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -2.564 0.103 3.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.032 -4.353 5.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -2.885 -1.917 2.152 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.131 -4.115 2.955 1.00 0.00 H new ATOM 126 N SER A 572 -4.097 3.559 7.542 1.00 0.00 N ATOM 127 CA SER A 572 -4.355 4.938 7.952 1.00 0.00 C ATOM 128 C SER A 572 -3.057 5.653 8.316 1.00 0.00 C ATOM 129 O SER A 572 -2.820 6.784 7.892 1.00 0.00 O ATOM 130 CB SER A 572 -5.316 4.965 9.141 1.00 0.00 C ATOM 131 OG SER A 572 -6.582 4.437 8.786 1.00 0.00 O ATOM 0 H SER A 572 -4.677 2.865 8.014 1.00 0.00 H new ATOM 0 HA SER A 572 -4.811 5.461 7.111 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.896 4.388 9.965 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.432 5.989 9.495 1.00 0.00 H new ATOM 0 HG SER A 572 -7.177 4.464 9.564 1.00 0.00 H new ATOM 137 N TYR A 573 -2.220 4.983 9.099 1.00 0.00 N ATOM 138 CA TYR A 573 -0.944 5.551 9.517 1.00 0.00 C ATOM 139 C TYR A 573 -0.039 5.813 8.314 1.00 0.00 C ATOM 140 O TYR A 573 0.921 6.577 8.405 1.00 0.00 O ATOM 141 CB TYR A 573 -0.244 4.609 10.500 1.00 0.00 C ATOM 142 CG TYR A 573 1.005 5.195 11.119 1.00 0.00 C ATOM 143 CD1 TYR A 573 0.962 6.404 11.803 1.00 0.00 C ATOM 144 CD2 TYR A 573 2.225 4.539 11.020 1.00 0.00 C ATOM 145 CE1 TYR A 573 2.102 6.943 12.370 1.00 0.00 C ATOM 146 CE2 TYR A 573 3.369 5.071 11.586 1.00 0.00 C ATOM 147 CZ TYR A 573 3.301 6.273 12.259 1.00 0.00 C ATOM 148 OH TYR A 573 4.438 6.806 12.822 1.00 0.00 O ATOM 0 H TYR A 573 -2.402 4.046 9.457 1.00 0.00 H new ATOM 0 HA TYR A 573 -1.143 6.503 10.010 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -0.942 4.343 11.294 1.00 0.00 H new ATOM 0 HB3 TYR A 573 0.017 3.686 9.982 1.00 0.00 H new ATOM 0 HD1 TYR A 573 0.023 6.931 11.893 1.00 0.00 H new ATOM 0 HD2 TYR A 573 2.281 3.598 10.493 1.00 0.00 H new ATOM 0 HE1 TYR A 573 2.053 7.884 12.897 1.00 0.00 H new ATOM 0 HE2 TYR A 573 4.310 4.548 11.502 1.00 0.00 H new ATOM 0 HH TYR A 573 5.197 6.209 12.654 1.00 0.00 H new ATOM 158 N CYS A 574 -0.349 5.173 7.189 1.00 0.00 N ATOM 159 CA CYS A 574 0.440 5.337 5.974 1.00 0.00 C ATOM 160 C CYS A 574 0.031 6.595 5.216 1.00 0.00 C ATOM 161 O CYS A 574 0.877 7.408 4.843 1.00 0.00 O ATOM 162 CB CYS A 574 0.273 4.116 5.069 1.00 0.00 C ATOM 163 SG CYS A 574 1.408 4.079 3.661 1.00 0.00 S ATOM 0 H CYS A 574 -1.141 4.537 7.095 1.00 0.00 H new ATOM 0 HA CYS A 574 1.486 5.435 6.265 1.00 0.00 H new ATOM 0 HB2 CYS A 574 0.419 3.214 5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.751 4.090 4.697 1.00 0.00 H new ATOM 0 HG CYS A 574 2.617 3.859 4.084 1.00 0.00 H new ATOM 168 N GLY A 575 -1.271 6.748 4.986 1.00 0.00 N ATOM 169 CA GLY A 575 -1.768 7.909 4.266 1.00 0.00 C ATOM 170 C GLY A 575 -0.987 8.180 2.993 1.00 0.00 C ATOM 171 O GLY A 575 -0.245 9.158 2.909 1.00 0.00 O ATOM 0 H GLY A 575 -1.990 6.089 5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.819 7.757 4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.716 8.784 4.914 1.00 0.00 H new ATOM 175 N LYS A 576 -1.150 7.308 2.003 1.00 0.00 N ATOM 176 CA LYS A 576 -0.451 7.455 0.737 1.00 0.00 C ATOM 177 C LYS A 576 -1.195 6.739 -0.388 1.00 0.00 C ATOM 178 O LYS A 576 -1.606 5.588 -0.241 1.00 0.00 O ATOM 179 CB LYS A 576 0.975 6.906 0.859 1.00 0.00 C ATOM 180 CG LYS A 576 1.771 6.956 -0.436 1.00 0.00 C ATOM 181 CD LYS A 576 2.777 5.817 -0.513 1.00 0.00 C ATOM 182 CE LYS A 576 2.797 5.184 -1.895 1.00 0.00 C ATOM 183 NZ LYS A 576 3.413 6.083 -2.910 1.00 0.00 N ATOM 0 H LYS A 576 -1.761 6.493 2.056 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.408 8.516 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.507 7.473 1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 576 0.927 5.873 1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 576 1.090 6.901 -1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.293 7.910 -0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.771 6.191 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 576 2.529 5.060 0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 576 3.352 4.246 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 576 1.779 4.940 -2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 3.407 5.614 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 2.869 6.968 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 4.393 6.296 -2.636 1.00 0.00 H new ATOM 197 N ARG A 577 -1.359 7.429 -1.513 1.00 0.00 N ATOM 198 CA ARG A 577 -2.047 6.861 -2.667 1.00 0.00 C ATOM 199 C ARG A 577 -1.058 6.138 -3.576 1.00 0.00 C ATOM 200 O ARG A 577 0.144 6.397 -3.529 1.00 0.00 O ATOM 201 CB ARG A 577 -2.772 7.959 -3.447 1.00 0.00 C ATOM 202 CG ARG A 577 -4.255 8.056 -3.125 1.00 0.00 C ATOM 203 CD ARG A 577 -4.927 9.160 -3.925 1.00 0.00 C ATOM 204 NE ARG A 577 -6.086 9.714 -3.229 1.00 0.00 N ATOM 205 CZ ARG A 577 -7.289 9.145 -3.222 1.00 0.00 C ATOM 206 NH1 ARG A 577 -7.497 8.005 -3.870 1.00 0.00 N ATOM 207 NH2 ARG A 577 -8.288 9.717 -2.563 1.00 0.00 N ATOM 0 H ARG A 577 -1.024 8.383 -1.650 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.782 6.140 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -2.299 8.918 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.652 7.775 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.738 7.103 -3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -4.386 8.246 -2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.208 9.955 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -5.239 8.768 -4.893 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.966 10.589 -2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -6.732 7.560 -4.377 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -8.422 7.574 -3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -8.134 10.592 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -9.210 9.282 -2.557 1.00 0.00 H new ATOM 221 N PHE A 578 -1.568 5.226 -4.397 1.00 0.00 N ATOM 222 CA PHE A 578 -0.720 4.465 -5.306 1.00 0.00 C ATOM 223 C PHE A 578 -1.246 4.518 -6.735 1.00 0.00 C ATOM 224 O PHE A 578 -2.416 4.820 -6.970 1.00 0.00 O ATOM 225 CB PHE A 578 -0.631 3.011 -4.846 1.00 0.00 C ATOM 226 CG PHE A 578 0.048 2.846 -3.519 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.616 3.154 -2.343 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.349 2.383 -3.450 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.009 3.002 -1.121 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.980 2.227 -2.232 1.00 0.00 C ATOM 231 CZ PHE A 578 1.308 2.537 -1.066 1.00 0.00 C ATOM 0 H PHE A 578 -2.560 4.997 -4.451 1.00 0.00 H new ATOM 0 HA PHE A 578 0.272 4.916 -5.291 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.637 2.595 -4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.091 2.433 -5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.633 3.517 -2.382 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.878 2.140 -4.360 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.517 3.246 -0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.996 1.864 -2.191 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.798 2.416 -0.111 1.00 0.00 H new ATOM 241 N THR A 579 -0.370 4.209 -7.686 1.00 0.00 N ATOM 242 CA THR A 579 -0.738 4.207 -9.096 1.00 0.00 C ATOM 243 C THR A 579 -1.230 2.826 -9.520 1.00 0.00 C ATOM 244 O THR A 579 -1.945 2.690 -10.514 1.00 0.00 O ATOM 245 CB THR A 579 0.455 4.624 -9.957 1.00 0.00 C ATOM 246 OG1 THR A 579 1.138 5.718 -9.372 1.00 0.00 O ATOM 247 CG2 THR A 579 0.066 5.026 -11.364 1.00 0.00 C ATOM 0 H THR A 579 0.601 3.956 -7.504 1.00 0.00 H new ATOM 0 HA THR A 579 -1.546 4.924 -9.240 1.00 0.00 H new ATOM 0 HB THR A 579 1.094 3.743 -10.011 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.899 5.969 -9.937 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.959 5.310 -11.921 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.420 4.186 -11.861 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.621 5.871 -11.324 1.00 0.00 H new ATOM 255 N ARG A 580 -0.848 1.803 -8.758 1.00 0.00 N ATOM 256 CA ARG A 580 -1.255 0.437 -9.051 1.00 0.00 C ATOM 257 C ARG A 580 -1.560 -0.315 -7.762 1.00 0.00 C ATOM 258 O ARG A 580 -0.829 -0.201 -6.778 1.00 0.00 O ATOM 259 CB ARG A 580 -0.161 -0.290 -9.836 1.00 0.00 C ATOM 260 CG ARG A 580 0.116 0.319 -11.200 1.00 0.00 C ATOM 261 CD ARG A 580 -1.100 0.231 -12.108 1.00 0.00 C ATOM 262 NE ARG A 580 -1.473 -1.153 -12.390 1.00 0.00 N ATOM 263 CZ ARG A 580 -2.643 -1.514 -12.914 1.00 0.00 C ATOM 264 NH1 ARG A 580 -3.556 -0.597 -13.212 1.00 0.00 N ATOM 265 NH2 ARG A 580 -2.901 -2.795 -13.139 1.00 0.00 N ATOM 0 H ARG A 580 -0.256 1.898 -7.933 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.159 0.471 -9.659 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.759 -0.284 -9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.450 -1.333 -9.965 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.408 1.363 -11.081 1.00 0.00 H new ATOM 0 HG3 ARG A 580 0.957 -0.196 -11.665 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.940 0.745 -11.640 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.891 0.748 -13.044 1.00 0.00 H new ATOM 0 HE ARG A 580 -0.798 -1.886 -12.173 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -3.363 0.390 -13.040 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -4.450 -0.879 -13.613 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -2.204 -3.503 -12.911 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -3.797 -3.072 -13.540 1.00 0.00 H new ATOM 279 N SER A 581 -2.645 -1.079 -7.770 1.00 0.00 N ATOM 280 CA SER A 581 -3.047 -1.844 -6.596 1.00 0.00 C ATOM 281 C SER A 581 -1.929 -2.775 -6.138 1.00 0.00 C ATOM 282 O SER A 581 -1.712 -2.956 -4.942 1.00 0.00 O ATOM 283 CB SER A 581 -4.309 -2.654 -6.899 1.00 0.00 C ATOM 284 OG SER A 581 -4.453 -2.875 -8.291 1.00 0.00 O ATOM 0 H SER A 581 -3.262 -1.186 -8.575 1.00 0.00 H new ATOM 0 HA SER A 581 -3.257 -1.140 -5.791 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.264 -3.611 -6.379 1.00 0.00 H new ATOM 0 HB3 SER A 581 -5.184 -2.126 -6.519 1.00 0.00 H new ATOM 0 HG SER A 581 -4.915 -2.112 -8.697 1.00 0.00 H new ATOM 290 N ASP A 582 -1.226 -3.366 -7.099 1.00 0.00 N ATOM 291 CA ASP A 582 -0.134 -4.289 -6.801 1.00 0.00 C ATOM 292 C ASP A 582 0.880 -3.675 -5.842 1.00 0.00 C ATOM 293 O ASP A 582 1.448 -4.371 -5.001 1.00 0.00 O ATOM 294 CB ASP A 582 0.568 -4.708 -8.092 1.00 0.00 C ATOM 295 CG ASP A 582 -0.212 -5.758 -8.859 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.225 -6.927 -8.419 1.00 0.00 O ATOM 297 OD2 ASP A 582 -0.809 -5.411 -9.900 1.00 0.00 O ATOM 0 H ASP A 582 -1.393 -3.222 -8.095 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.568 -5.164 -6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.712 -3.832 -8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.558 -5.096 -7.854 1.00 0.00 H new ATOM 302 N GLU A 583 1.109 -2.373 -5.970 1.00 0.00 N ATOM 303 CA GLU A 583 2.062 -1.688 -5.106 1.00 0.00 C ATOM 304 C GLU A 583 1.704 -1.865 -3.651 1.00 0.00 C ATOM 305 O GLU A 583 2.512 -2.321 -2.853 1.00 0.00 O ATOM 306 CB GLU A 583 2.088 -0.197 -5.405 1.00 0.00 C ATOM 307 CG GLU A 583 3.442 0.444 -5.154 1.00 0.00 C ATOM 308 CD GLU A 583 4.558 -0.226 -5.932 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.642 -0.005 -7.159 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.348 -0.971 -5.315 1.00 0.00 O ATOM 0 H GLU A 583 0.652 -1.775 -6.658 1.00 0.00 H new ATOM 0 HA GLU A 583 3.040 -2.128 -5.302 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.806 -0.038 -6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.338 0.302 -4.791 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.397 1.498 -5.426 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.669 0.399 -4.089 1.00 0.00 H new ATOM 317 N LEU A 584 0.490 -1.484 -3.310 1.00 0.00 N ATOM 318 CA LEU A 584 0.034 -1.581 -1.937 1.00 0.00 C ATOM 319 C LEU A 584 0.155 -3.003 -1.413 1.00 0.00 C ATOM 320 O LEU A 584 0.419 -3.206 -0.231 1.00 0.00 O ATOM 321 CB LEU A 584 -1.401 -1.069 -1.796 1.00 0.00 C ATOM 322 CG LEU A 584 -2.487 -2.015 -2.311 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.329 -2.540 -1.159 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.362 -1.311 -3.338 1.00 0.00 C ATOM 0 H LEU A 584 -0.197 -1.105 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 584 0.680 -0.946 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.593 -0.861 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.485 -0.122 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 584 -2.004 -2.864 -2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -4.096 -3.211 -1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.692 -3.081 -0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.804 -1.704 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -4.130 -1.998 -3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.836 -0.444 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.748 -0.986 -4.178 1.00 0.00 H new ATOM 336 N GLN A 585 -0.021 -3.986 -2.287 1.00 0.00 N ATOM 337 CA GLN A 585 0.093 -5.372 -1.870 1.00 0.00 C ATOM 338 C GLN A 585 1.509 -5.645 -1.384 1.00 0.00 C ATOM 339 O GLN A 585 1.718 -6.072 -0.251 1.00 0.00 O ATOM 340 CB GLN A 585 -0.262 -6.313 -3.023 1.00 0.00 C ATOM 341 CG GLN A 585 -1.699 -6.808 -2.981 1.00 0.00 C ATOM 342 CD GLN A 585 -2.439 -6.566 -4.282 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.285 -5.370 -4.838 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -3.141 -7.445 -4.783 1.00 0.00 N flip ATOM 0 H GLN A 585 -0.240 -3.850 -3.274 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.608 -5.553 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 585 -0.091 -5.797 -3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.410 -7.171 -3.002 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.705 -7.875 -2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.227 -6.309 -2.169 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -3.231 -8.350 -4.322 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.632 -7.268 -5.659 1.00 0.00 H new ATOM 353 N ARG A 586 2.480 -5.386 -2.250 1.00 0.00 N ATOM 354 CA ARG A 586 3.878 -5.591 -1.911 1.00 0.00 C ATOM 355 C ARG A 586 4.404 -4.535 -0.948 1.00 0.00 C ATOM 356 O ARG A 586 5.142 -4.859 -0.028 1.00 0.00 O ATOM 357 CB ARG A 586 4.738 -5.634 -3.165 1.00 0.00 C ATOM 358 CG ARG A 586 4.754 -4.335 -3.955 1.00 0.00 C ATOM 359 CD ARG A 586 4.645 -4.587 -5.451 1.00 0.00 C ATOM 360 NE ARG A 586 5.661 -3.858 -6.205 1.00 0.00 N ATOM 361 CZ ARG A 586 6.909 -4.288 -6.380 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.302 -5.441 -5.851 1.00 0.00 N ATOM 363 NH2 ARG A 586 7.767 -3.563 -7.084 1.00 0.00 N ATOM 0 H ARG A 586 2.322 -5.033 -3.194 1.00 0.00 H new ATOM 0 HA ARG A 586 3.939 -6.554 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.760 -5.887 -2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 586 4.378 -6.435 -3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.928 -3.702 -3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.675 -3.791 -3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 586 4.745 -5.655 -5.647 1.00 0.00 H new ATOM 0 HD3 ARG A 586 3.655 -4.291 -5.797 1.00 0.00 H new ATOM 0 HE ARG A 586 5.399 -2.965 -6.623 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.647 -6.002 -5.307 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.259 -5.765 -5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 586 7.471 -2.676 -7.491 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.723 -3.892 -7.218 1.00 0.00 H new ATOM 377 N HIS A 587 4.038 -3.271 -1.159 1.00 0.00 N ATOM 378 CA HIS A 587 4.511 -2.204 -0.284 1.00 0.00 C ATOM 379 C HIS A 587 4.085 -2.478 1.155 1.00 0.00 C ATOM 380 O HIS A 587 4.738 -2.040 2.102 1.00 0.00 O ATOM 381 CB HIS A 587 4.007 -0.834 -0.768 1.00 0.00 C ATOM 382 CG HIS A 587 3.267 -0.050 0.268 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.801 1.009 0.967 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.002 -0.200 0.718 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.860 1.462 1.806 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.746 0.761 1.694 1.00 0.00 N ATOM 0 H HIS A 587 3.426 -2.966 -1.916 1.00 0.00 H new ATOM 0 HA HIS A 587 5.600 -2.180 -0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.859 -0.247 -1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.355 -0.983 -1.629 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.300 -0.946 0.376 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.994 2.291 2.485 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.879 0.895 2.214 1.00 0.00 H new ATOM 394 N LYS A 588 2.996 -3.224 1.309 1.00 0.00 N ATOM 395 CA LYS A 588 2.499 -3.575 2.628 1.00 0.00 C ATOM 396 C LYS A 588 3.507 -4.470 3.342 1.00 0.00 C ATOM 397 O LYS A 588 3.579 -4.493 4.570 1.00 0.00 O ATOM 398 CB LYS A 588 1.142 -4.278 2.525 1.00 0.00 C ATOM 399 CG LYS A 588 1.228 -5.794 2.444 1.00 0.00 C ATOM 400 CD LYS A 588 -0.026 -6.391 1.825 1.00 0.00 C ATOM 401 CE LYS A 588 0.116 -7.890 1.611 1.00 0.00 C ATOM 402 NZ LYS A 588 -1.197 -8.588 1.689 1.00 0.00 N ATOM 0 H LYS A 588 2.444 -3.595 0.536 1.00 0.00 H new ATOM 0 HA LYS A 588 2.366 -2.660 3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.538 -4.006 3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.620 -3.908 1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 588 2.098 -6.079 1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.373 -6.205 3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.881 -6.194 2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.229 -5.904 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 588 0.569 -8.077 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 588 0.791 -8.302 2.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -1.058 -9.607 1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -1.618 -8.431 2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -1.833 -8.213 0.957 1.00 0.00 H new ATOM 416 N ARG A 589 4.277 -5.217 2.550 1.00 0.00 N ATOM 417 CA ARG A 589 5.282 -6.131 3.087 1.00 0.00 C ATOM 418 C ARG A 589 6.094 -5.455 4.190 1.00 0.00 C ATOM 419 O ARG A 589 6.577 -6.110 5.114 1.00 0.00 O ATOM 420 CB ARG A 589 6.207 -6.634 1.967 1.00 0.00 C ATOM 421 CG ARG A 589 7.532 -5.888 1.845 1.00 0.00 C ATOM 422 CD ARG A 589 7.324 -4.423 1.498 1.00 0.00 C ATOM 423 NE ARG A 589 7.923 -4.073 0.212 1.00 0.00 N ATOM 424 CZ ARG A 589 9.219 -3.821 0.042 1.00 0.00 C ATOM 425 NH1 ARG A 589 10.056 -3.883 1.071 1.00 0.00 N ATOM 426 NH2 ARG A 589 9.680 -3.507 -1.161 1.00 0.00 N ATOM 0 H ARG A 589 4.222 -5.206 1.532 1.00 0.00 H new ATOM 0 HA ARG A 589 4.767 -6.988 3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 589 6.416 -7.691 2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.677 -6.561 1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 589 8.080 -5.965 2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 589 8.146 -6.360 1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 589 6.256 -4.205 1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 589 7.757 -3.800 2.281 1.00 0.00 H new ATOM 0 HE ARG A 589 7.312 -4.019 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 589 9.707 -4.125 1.998 1.00 0.00 H new ATOM 0 HH12 ARG A 589 11.048 -3.689 0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 589 9.042 -3.459 -1.955 1.00 0.00 H new ATOM 0 HH22 ARG A 589 10.673 -3.314 -1.292 1.00 0.00 H new ATOM 440 N THR A 590 6.231 -4.138 4.083 1.00 0.00 N ATOM 441 CA THR A 590 6.976 -3.362 5.069 1.00 0.00 C ATOM 442 C THR A 590 6.045 -2.432 5.843 1.00 0.00 C ATOM 443 O THR A 590 6.412 -1.305 6.174 1.00 0.00 O ATOM 444 CB THR A 590 8.077 -2.547 4.388 1.00 0.00 C ATOM 445 OG1 THR A 590 8.832 -1.827 5.347 1.00 0.00 O ATOM 446 CG2 THR A 590 7.548 -1.551 3.380 1.00 0.00 C ATOM 0 H THR A 590 5.836 -3.585 3.323 1.00 0.00 H new ATOM 0 HA THR A 590 7.434 -4.059 5.771 1.00 0.00 H new ATOM 0 HB THR A 590 8.695 -3.276 3.864 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.226 -1.413 5.997 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.381 -1.007 2.935 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.001 -2.079 2.599 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.881 -0.848 3.879 1.00 0.00 H new ATOM 454 N HIS A 591 4.838 -2.914 6.126 1.00 0.00 N ATOM 455 CA HIS A 591 3.853 -2.127 6.860 1.00 0.00 C ATOM 456 C HIS A 591 3.559 -2.755 8.219 1.00 0.00 C ATOM 457 O HIS A 591 3.678 -3.968 8.393 1.00 0.00 O ATOM 458 CB HIS A 591 2.559 -2.005 6.049 1.00 0.00 C ATOM 459 CG HIS A 591 2.236 -0.604 5.633 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.748 0.520 6.245 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.431 -0.154 4.637 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.249 1.592 5.616 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.445 1.237 4.632 1.00 0.00 N ATOM 0 H HIS A 591 4.519 -3.845 5.858 1.00 0.00 H new ATOM 0 HA HIS A 591 4.267 -1.132 7.022 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.639 -2.629 5.159 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.732 -2.398 6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.869 -0.777 3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.475 2.614 5.880 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.938 1.855 3.998 1.00 0.00 H new