USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=11 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 568 MET CE :methyl -150:sc= -0.958 (180deg=-1.29!) USER MOD Set 1.2: A 569 CYS SG : rot -167:sc= 0.232 USER MOD Set 1.3: A 574 CYS SG : rot 70:sc= -0.172 USER MOD Set 1.4: A 587 HIS : no HE2:sc= -2.71 K(o=-12,f=-12!) USER MOD Set 1.5: A 591 HIS : no HD1:sc= -7.94! C(o=-12!,f=-17!) USER MOD Single : A 570 THR OG1 : rot -3:sc= 0.917 USER MOD Single : A 572 SER OG : rot 180:sc= 0 USER MOD Single : A 573 TYR OH : rot 156:sc= 0.0325 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 6:sc= 0.743 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.15 F(o=-2.9!,f=-2.2) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -57:sc= 0.911 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.265 5.710 -9.067 1.00 0.00 N ATOM 28 CA PRO A 566 -7.125 5.725 -7.878 1.00 0.00 C ATOM 29 C PRO A 566 -6.873 4.531 -6.960 1.00 0.00 C ATOM 30 O PRO A 566 -7.754 3.697 -6.752 1.00 0.00 O ATOM 31 CB PRO A 566 -8.541 5.672 -8.454 1.00 0.00 C ATOM 32 CG PRO A 566 -8.386 5.036 -9.791 1.00 0.00 C ATOM 33 CD PRO A 566 -7.037 5.462 -10.302 1.00 0.00 C ATOM 0 HA PRO A 566 -6.940 6.602 -7.257 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.206 5.091 -7.815 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -8.971 6.670 -8.538 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.449 3.950 -9.716 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.178 5.355 -10.469 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.577 4.687 -10.915 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.106 6.358 -10.919 1.00 0.00 H new ATOM 41 N PHE A 567 -5.665 4.461 -6.411 1.00 0.00 N ATOM 42 CA PHE A 567 -5.293 3.377 -5.510 1.00 0.00 C ATOM 43 C PHE A 567 -4.690 3.930 -4.223 1.00 0.00 C ATOM 44 O PHE A 567 -3.664 4.610 -4.250 1.00 0.00 O ATOM 45 CB PHE A 567 -4.299 2.435 -6.191 1.00 0.00 C ATOM 46 CG PHE A 567 -4.863 1.736 -7.394 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.593 0.567 -7.253 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.662 2.247 -8.665 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.114 -0.079 -8.358 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.179 1.605 -9.775 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.906 0.440 -9.621 1.00 0.00 C ATOM 0 H PHE A 567 -4.925 5.144 -6.575 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.194 2.818 -5.260 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.419 3.004 -6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.966 1.688 -5.470 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.757 0.156 -6.268 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.095 3.157 -8.791 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.683 -0.989 -8.234 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.015 2.014 -10.761 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.311 -0.064 -10.486 1.00 0.00 H new ATOM 61 N MET A 568 -5.333 3.640 -3.097 1.00 0.00 N ATOM 62 CA MET A 568 -4.857 4.115 -1.801 1.00 0.00 C ATOM 63 C MET A 568 -4.902 3.003 -0.760 1.00 0.00 C ATOM 64 O MET A 568 -5.951 2.403 -0.524 1.00 0.00 O ATOM 65 CB MET A 568 -5.703 5.298 -1.327 1.00 0.00 C ATOM 66 CG MET A 568 -4.912 6.342 -0.555 1.00 0.00 C ATOM 67 SD MET A 568 -5.260 6.313 1.215 1.00 0.00 S ATOM 68 CE MET A 568 -3.613 6.083 1.882 1.00 0.00 C ATOM 0 H MET A 568 -6.184 3.079 -3.055 1.00 0.00 H new ATOM 0 HA MET A 568 -3.822 4.436 -1.921 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.166 5.772 -2.192 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.511 4.927 -0.696 1.00 0.00 H new ATOM 0 HG2 MET A 568 -3.847 6.175 -0.714 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.142 7.331 -0.950 1.00 0.00 H new ATOM 0 HE1 MET A 568 -3.674 5.534 2.822 1.00 0.00 H new ATOM 0 HE2 MET A 568 -3.008 5.519 1.172 1.00 0.00 H new ATOM 0 HE3 MET A 568 -3.153 7.055 2.059 1.00 0.00 H new ATOM 78 N CYS A 569 -3.759 2.734 -0.132 1.00 0.00 N ATOM 79 CA CYS A 569 -3.675 1.696 0.891 1.00 0.00 C ATOM 80 C CYS A 569 -4.776 1.885 1.937 1.00 0.00 C ATOM 81 O CYS A 569 -5.313 2.982 2.090 1.00 0.00 O ATOM 82 CB CYS A 569 -2.287 1.708 1.543 1.00 0.00 C ATOM 83 SG CYS A 569 -2.029 3.040 2.739 1.00 0.00 S ATOM 0 H CYS A 569 -2.881 3.220 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.823 0.724 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.126 0.753 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.533 1.789 0.760 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.762 3.135 3.016 1.00 0.00 H new ATOM 88 N THR A 570 -5.121 0.811 2.639 1.00 0.00 N ATOM 89 CA THR A 570 -6.173 0.868 3.651 1.00 0.00 C ATOM 90 C THR A 570 -5.624 1.214 5.035 1.00 0.00 C ATOM 91 O THR A 570 -6.270 0.947 6.048 1.00 0.00 O ATOM 92 CB THR A 570 -6.924 -0.463 3.705 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.032 -1.535 3.957 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.672 -0.774 2.426 1.00 0.00 C ATOM 0 H THR A 570 -4.690 -0.107 2.528 1.00 0.00 H new ATOM 0 HA THR A 570 -6.859 1.664 3.362 1.00 0.00 H new ATOM 0 HB THR A 570 -7.646 -0.358 4.515 1.00 0.00 H new ATOM 0 HG1 THR A 570 -5.114 -1.195 3.993 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.184 -1.731 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.404 0.010 2.232 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.967 -0.826 1.596 1.00 0.00 H new ATOM 102 N TRP A 571 -4.440 1.816 5.077 1.00 0.00 N ATOM 103 CA TRP A 571 -3.827 2.202 6.345 1.00 0.00 C ATOM 104 C TRP A 571 -3.997 3.699 6.589 1.00 0.00 C ATOM 105 O TRP A 571 -3.266 4.517 6.030 1.00 0.00 O ATOM 106 CB TRP A 571 -2.345 1.827 6.358 1.00 0.00 C ATOM 107 CG TRP A 571 -2.112 0.351 6.447 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.630 -0.343 7.519 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.357 -0.614 5.421 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.560 -1.683 7.220 1.00 0.00 N ATOM 111 CE2 TRP A 571 -2.002 -1.874 5.937 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.843 -0.535 4.114 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -2.119 -3.043 5.190 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.959 -1.694 3.374 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.599 -2.934 3.913 1.00 0.00 C ATOM 0 H TRP A 571 -3.887 2.047 4.252 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.329 1.662 7.147 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.872 2.209 5.453 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.860 2.317 7.203 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -1.345 0.096 8.464 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -1.233 -2.415 7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.123 0.418 3.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.841 -4.001 5.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.334 -1.643 2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.702 -3.823 3.309 1.00 0.00 H new ATOM 126 N SER A 572 -4.974 4.047 7.421 1.00 0.00 N ATOM 127 CA SER A 572 -5.258 5.444 7.737 1.00 0.00 C ATOM 128 C SER A 572 -4.019 6.164 8.263 1.00 0.00 C ATOM 129 O SER A 572 -3.860 7.368 8.063 1.00 0.00 O ATOM 130 CB SER A 572 -6.386 5.534 8.766 1.00 0.00 C ATOM 131 OG SER A 572 -5.935 5.148 10.053 1.00 0.00 O ATOM 0 H SER A 572 -5.585 3.378 7.890 1.00 0.00 H new ATOM 0 HA SER A 572 -5.567 5.935 6.814 1.00 0.00 H new ATOM 0 HB2 SER A 572 -6.769 6.554 8.802 1.00 0.00 H new ATOM 0 HB3 SER A 572 -7.213 4.894 8.460 1.00 0.00 H new ATOM 0 HG SER A 572 -6.674 5.216 10.693 1.00 0.00 H new ATOM 137 N TYR A 573 -3.145 5.425 8.939 1.00 0.00 N ATOM 138 CA TYR A 573 -1.927 6.007 9.493 1.00 0.00 C ATOM 139 C TYR A 573 -0.753 5.874 8.523 1.00 0.00 C ATOM 140 O TYR A 573 0.406 5.990 8.921 1.00 0.00 O ATOM 141 CB TYR A 573 -1.581 5.344 10.829 1.00 0.00 C ATOM 142 CG TYR A 573 -1.170 3.894 10.702 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.122 2.889 10.589 1.00 0.00 C ATOM 144 CD2 TYR A 573 0.171 3.532 10.698 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.749 1.563 10.475 1.00 0.00 C ATOM 146 CE2 TYR A 573 0.552 2.208 10.584 1.00 0.00 C ATOM 147 CZ TYR A 573 -0.411 1.228 10.473 1.00 0.00 C ATOM 148 OH TYR A 573 -0.035 -0.091 10.359 1.00 0.00 O ATOM 0 H TYR A 573 -3.256 4.427 9.116 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.111 7.069 9.657 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -0.772 5.901 11.302 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -2.444 5.411 11.491 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.171 3.148 10.590 1.00 0.00 H new ATOM 0 HD2 TYR A 573 0.928 4.297 10.785 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -2.501 0.793 10.388 1.00 0.00 H new ATOM 0 HE2 TYR A 573 1.599 1.943 10.582 1.00 0.00 H new ATOM 0 HH TYR A 573 0.873 -0.142 9.993 1.00 0.00 H new ATOM 158 N CYS A 574 -1.057 5.632 7.251 1.00 0.00 N ATOM 159 CA CYS A 574 -0.022 5.487 6.234 1.00 0.00 C ATOM 160 C CYS A 574 0.108 6.760 5.404 1.00 0.00 C ATOM 161 O CYS A 574 1.208 7.282 5.219 1.00 0.00 O ATOM 162 CB CYS A 574 -0.341 4.303 5.321 1.00 0.00 C ATOM 163 SG CYS A 574 0.889 4.014 4.028 1.00 0.00 S ATOM 0 H CYS A 574 -2.010 5.532 6.901 1.00 0.00 H new ATOM 0 HA CYS A 574 0.926 5.305 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.431 3.403 5.929 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.311 4.470 4.853 1.00 0.00 H new ATOM 0 HG CYS A 574 1.987 3.571 4.565 1.00 0.00 H new ATOM 168 N GLY A 575 -1.021 7.252 4.905 1.00 0.00 N ATOM 169 CA GLY A 575 -1.013 8.459 4.098 1.00 0.00 C ATOM 170 C GLY A 575 -0.095 8.348 2.895 1.00 0.00 C ATOM 171 O GLY A 575 0.911 9.051 2.808 1.00 0.00 O ATOM 0 H GLY A 575 -1.942 6.837 5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.027 8.672 3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.699 9.302 4.714 1.00 0.00 H new ATOM 175 N LYS A 576 -0.442 7.464 1.965 1.00 0.00 N ATOM 176 CA LYS A 576 0.357 7.267 0.766 1.00 0.00 C ATOM 177 C LYS A 576 -0.457 6.583 -0.328 1.00 0.00 C ATOM 178 O LYS A 576 -0.911 5.451 -0.163 1.00 0.00 O ATOM 179 CB LYS A 576 1.603 6.439 1.087 1.00 0.00 C ATOM 180 CG LYS A 576 2.598 6.363 -0.060 1.00 0.00 C ATOM 181 CD LYS A 576 3.672 5.320 0.203 1.00 0.00 C ATOM 182 CE LYS A 576 4.609 5.753 1.319 1.00 0.00 C ATOM 183 NZ LYS A 576 5.917 6.231 0.793 1.00 0.00 N ATOM 0 H LYS A 576 -1.272 6.874 2.021 1.00 0.00 H new ATOM 0 HA LYS A 576 0.665 8.247 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 576 2.098 6.867 1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.297 5.429 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.072 6.121 -0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.064 7.338 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.203 4.372 0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 576 4.245 5.149 -0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.139 6.547 1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.775 4.917 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.526 6.517 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.378 5.466 0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.762 7.045 0.165 1.00 0.00 H new ATOM 197 N ARG A 577 -0.637 7.280 -1.446 1.00 0.00 N ATOM 198 CA ARG A 577 -1.396 6.744 -2.570 1.00 0.00 C ATOM 199 C ARG A 577 -0.485 5.981 -3.525 1.00 0.00 C ATOM 200 O ARG A 577 0.737 6.122 -3.477 1.00 0.00 O ATOM 201 CB ARG A 577 -2.109 7.872 -3.316 1.00 0.00 C ATOM 202 CG ARG A 577 -2.932 8.774 -2.409 1.00 0.00 C ATOM 203 CD ARG A 577 -4.297 9.074 -3.008 1.00 0.00 C ATOM 204 NE ARG A 577 -5.164 9.779 -2.067 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.490 9.836 -2.179 1.00 0.00 C ATOM 206 NH1 ARG A 577 -7.104 9.236 -3.191 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.203 10.497 -1.277 1.00 0.00 N ATOM 0 H ARG A 577 -0.267 8.218 -1.597 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.141 6.052 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.368 8.476 -3.840 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.762 7.440 -4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.057 8.297 -1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.395 9.707 -2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.174 9.676 -3.908 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.773 8.141 -3.311 1.00 0.00 H new ATOM 0 HE ARG A 577 -4.728 10.256 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -6.560 8.728 -3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -8.120 9.283 -3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.736 10.961 -0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -8.218 10.541 -1.362 1.00 0.00 H new ATOM 221 N PHE A 578 -1.084 5.169 -4.391 1.00 0.00 N ATOM 222 CA PHE A 578 -0.321 4.383 -5.353 1.00 0.00 C ATOM 223 C PHE A 578 -0.980 4.400 -6.725 1.00 0.00 C ATOM 224 O PHE A 578 -2.147 4.769 -6.863 1.00 0.00 O ATOM 225 CB PHE A 578 -0.173 2.941 -4.871 1.00 0.00 C ATOM 226 CG PHE A 578 0.873 2.753 -3.808 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.028 3.523 -3.793 1.00 0.00 C ATOM 228 CD2 PHE A 578 0.699 1.799 -2.822 1.00 0.00 C ATOM 229 CE1 PHE A 578 2.985 3.340 -2.813 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.651 1.612 -1.843 1.00 0.00 C ATOM 231 CZ PHE A 578 2.797 2.383 -1.837 1.00 0.00 C ATOM 0 H PHE A 578 -2.094 5.039 -4.446 1.00 0.00 H new ATOM 0 HA PHE A 578 0.667 4.836 -5.438 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.133 2.598 -4.485 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.073 2.308 -5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.180 4.273 -4.555 1.00 0.00 H new ATOM 0 HD2 PHE A 578 -0.195 1.193 -2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 578 3.879 3.946 -2.811 1.00 0.00 H new ATOM 0 HE2 PHE A 578 1.501 0.862 -1.080 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.544 2.237 -1.071 1.00 0.00 H new ATOM 241 N THR A 579 -0.220 4.001 -7.737 1.00 0.00 N ATOM 242 CA THR A 579 -0.721 3.971 -9.104 1.00 0.00 C ATOM 243 C THR A 579 -1.159 2.565 -9.514 1.00 0.00 C ATOM 244 O THR A 579 -1.738 2.383 -10.585 1.00 0.00 O ATOM 245 CB THR A 579 0.353 4.477 -10.067 1.00 0.00 C ATOM 246 OG1 THR A 579 0.841 5.741 -9.656 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.138 4.615 -11.492 1.00 0.00 C ATOM 0 H THR A 579 0.747 3.693 -7.636 1.00 0.00 H new ATOM 0 HA THR A 579 -1.593 4.623 -9.151 1.00 0.00 H new ATOM 0 HB THR A 579 1.140 3.724 -10.042 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.528 6.046 -10.284 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.673 4.978 -12.123 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.475 3.644 -11.856 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.967 5.322 -11.524 1.00 0.00 H new ATOM 255 N ARG A 580 -0.884 1.569 -8.671 1.00 0.00 N ATOM 256 CA ARG A 580 -1.262 0.197 -8.985 1.00 0.00 C ATOM 257 C ARG A 580 -1.634 -0.575 -7.726 1.00 0.00 C ATOM 258 O ARG A 580 -1.182 -0.251 -6.628 1.00 0.00 O ATOM 259 CB ARG A 580 -0.120 -0.512 -9.714 1.00 0.00 C ATOM 260 CG ARG A 580 0.161 0.053 -11.097 1.00 0.00 C ATOM 261 CD ARG A 580 -0.959 -0.274 -12.071 1.00 0.00 C ATOM 262 NE ARG A 580 -0.906 0.562 -13.268 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.105 0.326 -14.304 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.717 -0.717 -14.293 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.124 1.135 -15.355 1.00 0.00 N ATOM 0 H ARG A 580 -0.407 1.687 -7.777 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.137 0.230 -9.634 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.785 -0.441 -9.111 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.360 -1.571 -9.805 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.283 1.134 -11.031 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.101 -0.352 -11.472 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.894 -1.323 -12.359 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.921 -0.138 -11.576 1.00 0.00 H new ATOM 0 HE ARG A 580 -1.520 1.375 -13.312 1.00 0.00 H new ATOM 0 HH11 ARG A 580 0.737 -1.342 -13.487 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.329 -0.893 -15.090 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -0.753 1.938 -15.369 1.00 0.00 H new ATOM 0 HH22 ARG A 580 0.490 0.954 -16.149 1.00 0.00 H new ATOM 279 N SER A 581 -2.463 -1.599 -7.897 1.00 0.00 N ATOM 280 CA SER A 581 -2.899 -2.424 -6.778 1.00 0.00 C ATOM 281 C SER A 581 -1.753 -3.281 -6.255 1.00 0.00 C ATOM 282 O SER A 581 -1.643 -3.518 -5.053 1.00 0.00 O ATOM 283 CB SER A 581 -4.066 -3.318 -7.201 1.00 0.00 C ATOM 284 OG SER A 581 -5.156 -2.547 -7.675 1.00 0.00 O ATOM 0 H SER A 581 -2.846 -1.877 -8.800 1.00 0.00 H new ATOM 0 HA SER A 581 -3.228 -1.761 -5.978 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.737 -4.005 -7.980 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.387 -3.926 -6.355 1.00 0.00 H new ATOM 0 HG SER A 581 -4.892 -1.605 -7.727 1.00 0.00 H new ATOM 290 N ASP A 582 -0.899 -3.743 -7.167 1.00 0.00 N ATOM 291 CA ASP A 582 0.240 -4.581 -6.799 1.00 0.00 C ATOM 292 C ASP A 582 1.066 -3.924 -5.700 1.00 0.00 C ATOM 293 O ASP A 582 1.554 -4.597 -4.792 1.00 0.00 O ATOM 294 CB ASP A 582 1.116 -4.854 -8.024 1.00 0.00 C ATOM 295 CG ASP A 582 1.131 -6.320 -8.409 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.046 -6.871 -8.690 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.228 -6.918 -8.428 1.00 0.00 O ATOM 0 H ASP A 582 -0.975 -3.551 -8.166 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.144 -5.528 -6.420 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.753 -4.264 -8.866 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.135 -4.524 -7.819 1.00 0.00 H new ATOM 302 N GLU A 583 1.209 -2.607 -5.778 1.00 0.00 N ATOM 303 CA GLU A 583 1.965 -1.863 -4.779 1.00 0.00 C ATOM 304 C GLU A 583 1.426 -2.133 -3.393 1.00 0.00 C ATOM 305 O GLU A 583 2.156 -2.542 -2.499 1.00 0.00 O ATOM 306 CB GLU A 583 1.882 -0.368 -5.060 1.00 0.00 C ATOM 307 CG GLU A 583 3.150 0.388 -4.702 1.00 0.00 C ATOM 308 CD GLU A 583 3.397 1.578 -5.610 1.00 0.00 C ATOM 309 OE1 GLU A 583 2.835 1.600 -6.725 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.150 2.488 -5.205 1.00 0.00 O ATOM 0 H GLU A 583 0.812 -2.033 -6.522 1.00 0.00 H new ATOM 0 HA GLU A 583 3.004 -2.189 -4.831 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.665 -0.217 -6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.047 0.053 -4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.084 0.731 -3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.001 -0.290 -4.759 1.00 0.00 H new ATOM 317 N LEU A 584 0.140 -1.893 -3.227 1.00 0.00 N ATOM 318 CA LEU A 584 -0.510 -2.094 -1.942 1.00 0.00 C ATOM 319 C LEU A 584 -0.285 -3.502 -1.414 1.00 0.00 C ATOM 320 O LEU A 584 -0.138 -3.699 -0.210 1.00 0.00 O ATOM 321 CB LEU A 584 -2.011 -1.822 -2.051 1.00 0.00 C ATOM 322 CG LEU A 584 -2.400 -0.386 -2.411 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.323 -0.167 -3.915 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.798 -0.074 -1.901 1.00 0.00 C ATOM 0 H LEU A 584 -0.478 -1.558 -3.966 1.00 0.00 H new ATOM 0 HA LEU A 584 -0.064 -1.390 -1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.429 -2.492 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.478 -2.078 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.693 0.291 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.604 0.860 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -1.305 -0.352 -4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.005 -0.852 -4.418 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -4.061 0.950 -2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.513 -0.760 -2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.824 -0.188 -0.817 1.00 0.00 H new ATOM 336 N GLN A 585 -0.259 -4.479 -2.307 1.00 0.00 N ATOM 337 CA GLN A 585 -0.050 -5.854 -1.893 1.00 0.00 C ATOM 338 C GLN A 585 1.328 -6.012 -1.271 1.00 0.00 C ATOM 339 O GLN A 585 1.461 -6.452 -0.130 1.00 0.00 O ATOM 340 CB GLN A 585 -0.199 -6.799 -3.087 1.00 0.00 C ATOM 341 CG GLN A 585 -1.602 -7.364 -3.242 1.00 0.00 C ATOM 342 CD GLN A 585 -2.159 -7.169 -4.639 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.999 -5.966 -5.177 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.726 -8.090 -5.228 1.00 0.00 N flip ATOM 0 H GLN A 585 -0.379 -4.347 -3.311 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.804 -6.110 -1.149 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.072 -6.266 -3.998 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.506 -7.623 -2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.589 -8.428 -3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.264 -6.885 -2.521 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.827 -8.999 -4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.095 -7.944 -6.168 1.00 0.00 H new ATOM 353 N ARG A 586 2.351 -5.652 -2.032 1.00 0.00 N ATOM 354 CA ARG A 586 3.723 -5.752 -1.567 1.00 0.00 C ATOM 355 C ARG A 586 4.081 -4.685 -0.533 1.00 0.00 C ATOM 356 O ARG A 586 4.860 -4.949 0.379 1.00 0.00 O ATOM 357 CB ARG A 586 4.697 -5.668 -2.730 1.00 0.00 C ATOM 358 CG ARG A 586 4.197 -6.327 -4.005 1.00 0.00 C ATOM 359 CD ARG A 586 5.318 -6.511 -5.017 1.00 0.00 C ATOM 360 NE ARG A 586 4.892 -6.179 -6.375 1.00 0.00 N ATOM 361 CZ ARG A 586 5.733 -5.910 -7.371 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.045 -5.934 -7.166 1.00 0.00 N ATOM 363 NH2 ARG A 586 5.263 -5.616 -8.575 1.00 0.00 N ATOM 0 H ARG A 586 2.254 -5.286 -2.979 1.00 0.00 H new ATOM 0 HA ARG A 586 3.805 -6.725 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 586 4.912 -4.619 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.638 -6.134 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.759 -7.296 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.406 -5.719 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.164 -5.882 -4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.666 -7.544 -4.989 1.00 0.00 H new ATOM 0 HE ARG A 586 3.891 -6.152 -6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.413 -6.159 -6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.685 -5.727 -7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 586 4.256 -5.596 -8.739 1.00 0.00 H new ATOM 0 HH22 ARG A 586 5.908 -5.410 -9.338 1.00 0.00 H new ATOM 377 N HIS A 587 3.542 -3.473 -0.676 1.00 0.00 N ATOM 378 CA HIS A 587 3.866 -2.411 0.267 1.00 0.00 C ATOM 379 C HIS A 587 3.266 -2.728 1.627 1.00 0.00 C ATOM 380 O HIS A 587 3.881 -2.476 2.663 1.00 0.00 O ATOM 381 CB HIS A 587 3.395 -1.046 -0.255 1.00 0.00 C ATOM 382 CG HIS A 587 2.624 -0.241 0.741 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.173 0.744 1.529 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.313 -0.296 1.062 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.196 1.248 2.293 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.042 0.652 2.048 1.00 0.00 N ATOM 0 H HIS A 587 2.894 -3.209 -1.419 1.00 0.00 H new ATOM 0 HA HIS A 587 4.949 -2.354 0.375 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.265 -0.472 -0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.775 -1.202 -1.138 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.150 1.038 1.531 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.589 -0.968 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.333 2.039 3.016 1.00 0.00 H new ATOM 394 N LYS A 588 2.072 -3.307 1.618 1.00 0.00 N ATOM 395 CA LYS A 588 1.415 -3.682 2.858 1.00 0.00 C ATOM 396 C LYS A 588 2.258 -4.722 3.586 1.00 0.00 C ATOM 397 O LYS A 588 2.238 -4.817 4.813 1.00 0.00 O ATOM 398 CB LYS A 588 0.012 -4.230 2.586 1.00 0.00 C ATOM 399 CG LYS A 588 -0.016 -5.625 1.974 1.00 0.00 C ATOM 400 CD LYS A 588 -0.956 -6.551 2.734 1.00 0.00 C ATOM 401 CE LYS A 588 -1.808 -7.384 1.789 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.236 -7.421 2.212 1.00 0.00 N ATOM 0 H LYS A 588 1.545 -3.525 0.772 1.00 0.00 H new ATOM 0 HA LYS A 588 1.314 -2.796 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.545 -4.247 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.509 -3.544 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.331 -5.560 0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.990 -6.045 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.375 -7.211 3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.603 -5.961 3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -1.739 -6.974 0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.416 -8.400 1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -3.782 -7.999 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -3.306 -7.836 3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.619 -6.454 2.227 1.00 0.00 H new ATOM 416 N ARG A 589 3.003 -5.498 2.799 1.00 0.00 N ATOM 417 CA ARG A 589 3.871 -6.544 3.331 1.00 0.00 C ATOM 418 C ARG A 589 4.684 -6.034 4.514 1.00 0.00 C ATOM 419 O ARG A 589 5.053 -6.799 5.405 1.00 0.00 O ATOM 420 CB ARG A 589 4.818 -7.068 2.251 1.00 0.00 C ATOM 421 CG ARG A 589 4.106 -7.797 1.125 1.00 0.00 C ATOM 422 CD ARG A 589 3.391 -9.041 1.631 1.00 0.00 C ATOM 423 NE ARG A 589 3.662 -10.208 0.796 1.00 0.00 N ATOM 424 CZ ARG A 589 3.142 -11.413 1.017 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.325 -11.613 2.044 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.438 -12.422 0.209 1.00 0.00 N ATOM 0 H ARG A 589 3.021 -5.419 1.782 1.00 0.00 H new ATOM 0 HA ARG A 589 3.230 -7.358 3.669 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.380 -6.232 1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.542 -7.742 2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.385 -7.128 0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.828 -8.078 0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.704 -9.247 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.317 -8.856 1.657 1.00 0.00 H new ATOM 0 HE ARG A 589 4.286 -10.093 -0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 589 2.093 -10.841 2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 589 1.930 -12.539 2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.065 -12.275 -0.582 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.039 -13.345 0.379 1.00 0.00 H new ATOM 440 N THR A 590 4.964 -4.734 4.511 1.00 0.00 N ATOM 441 CA THR A 590 5.739 -4.121 5.583 1.00 0.00 C ATOM 442 C THR A 590 4.951 -3.003 6.256 1.00 0.00 C ATOM 443 O THR A 590 5.493 -1.939 6.556 1.00 0.00 O ATOM 444 CB THR A 590 7.061 -3.577 5.037 1.00 0.00 C ATOM 445 OG1 THR A 590 7.836 -3.005 6.076 1.00 0.00 O ATOM 446 CG2 THR A 590 6.879 -2.522 3.967 1.00 0.00 C ATOM 0 H THR A 590 4.667 -4.087 3.780 1.00 0.00 H new ATOM 0 HA THR A 590 5.951 -4.887 6.329 1.00 0.00 H new ATOM 0 HB THR A 590 7.565 -4.436 4.595 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.319 -2.300 6.519 1.00 0.00 H new ATOM 0 HG21 THR A 590 7.855 -2.180 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.328 -2.946 3.128 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.323 -1.679 4.378 1.00 0.00 H new ATOM 454 N HIS A 591 3.667 -3.253 6.491 1.00 0.00 N ATOM 455 CA HIS A 591 2.803 -2.268 7.130 1.00 0.00 C ATOM 456 C HIS A 591 2.503 -2.662 8.573 1.00 0.00 C ATOM 457 O HIS A 591 2.296 -1.804 9.431 1.00 0.00 O ATOM 458 CB HIS A 591 1.500 -2.118 6.343 1.00 0.00 C ATOM 459 CG HIS A 591 1.198 -0.705 5.955 1.00 0.00 C ATOM 460 ND1 HIS A 591 1.567 0.391 6.703 1.00 0.00 N ATOM 461 CD2 HIS A 591 0.550 -0.216 4.868 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.140 1.487 6.063 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.517 1.174 4.943 1.00 0.00 N ATOM 0 H HIS A 591 3.203 -4.128 6.249 1.00 0.00 H new ATOM 0 HA HIS A 591 3.325 -1.311 7.138 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.556 -2.730 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 591 0.676 -2.506 6.942 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.127 -0.810 4.071 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.287 2.496 6.418 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.098 1.817 4.271 1.00 0.00 H new