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 120:sc= -2.02! USER MOD Set 1.2: A 574 CYS SG : rot 111:sc= 1.29 USER MOD Set 1.3: A 587 HIS : no HE2:sc= -2.44 K(o=-8.2,f=-13!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -4.99! C(o=-8.2!,f=-17!) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 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 94:sc= 0.081 USER MOD Single : A 585 GLN : amide:sc= -0.573 X(o=-0.57,f=-0.81) USER MOD Single : A 588 LYS NZ :NH3+ -125:sc= -0.102 (180deg=-0.816) USER MOD Single : A 590 THR OG1 : rot -59:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.108 5.313 -9.144 1.00 0.00 N ATOM 28 CA PRO A 566 -7.066 5.118 -8.057 1.00 0.00 C ATOM 29 C PRO A 566 -6.609 4.060 -7.056 1.00 0.00 C ATOM 30 O PRO A 566 -7.365 3.152 -6.710 1.00 0.00 O ATOM 31 CB PRO A 566 -8.315 4.650 -8.797 1.00 0.00 C ATOM 32 CG PRO A 566 -7.793 3.899 -9.976 1.00 0.00 C ATOM 33 CD PRO A 566 -6.472 4.532 -10.342 1.00 0.00 C ATOM 0 HA PRO A 566 -7.207 6.020 -7.461 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -8.936 4.015 -8.165 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -8.933 5.493 -9.106 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -7.663 2.844 -9.736 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -8.493 3.953 -10.810 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -5.718 3.779 -10.572 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -6.565 5.169 -11.221 1.00 0.00 H new ATOM 41 N PHE A 567 -5.369 4.183 -6.594 1.00 0.00 N ATOM 42 CA PHE A 567 -4.812 3.238 -5.632 1.00 0.00 C ATOM 43 C PHE A 567 -4.198 3.971 -4.444 1.00 0.00 C ATOM 44 O PHE A 567 -3.178 4.644 -4.580 1.00 0.00 O ATOM 45 CB PHE A 567 -3.755 2.360 -6.303 1.00 0.00 C ATOM 46 CG PHE A 567 -4.299 1.509 -7.415 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.244 0.530 -7.157 1.00 0.00 C ATOM 48 CD2 PHE A 567 -3.863 1.689 -8.717 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.745 -0.255 -8.178 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.360 0.908 -9.743 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.303 -0.066 -9.473 1.00 0.00 C ATOM 0 H PHE A 567 -4.730 4.928 -6.870 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.623 2.607 -5.269 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -2.963 2.996 -6.698 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.300 1.714 -5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.593 0.378 -6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.126 2.448 -8.933 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.481 -1.015 -7.964 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.012 1.058 -10.754 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.693 -0.678 -10.273 1.00 0.00 H new ATOM 61 N MET A 568 -4.825 3.838 -3.280 1.00 0.00 N ATOM 62 CA MET A 568 -4.333 4.493 -2.073 1.00 0.00 C ATOM 63 C MET A 568 -4.628 3.656 -0.832 1.00 0.00 C ATOM 64 O MET A 568 -5.782 3.511 -0.429 1.00 0.00 O ATOM 65 CB MET A 568 -4.965 5.878 -1.928 1.00 0.00 C ATOM 66 CG MET A 568 -6.471 5.842 -1.719 1.00 0.00 C ATOM 67 SD MET A 568 -7.259 7.426 -2.066 1.00 0.00 S ATOM 68 CE MET A 568 -8.016 7.781 -0.482 1.00 0.00 C ATOM 0 H MET A 568 -5.672 3.285 -3.147 1.00 0.00 H new ATOM 0 HA MET A 568 -3.252 4.598 -2.166 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.502 6.393 -1.086 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.744 6.464 -2.820 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.905 5.076 -2.362 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.684 5.552 -0.690 1.00 0.00 H new ATOM 0 HE1 MET A 568 -8.544 8.733 -0.536 1.00 0.00 H new ATOM 0 HE2 MET A 568 -8.721 6.989 -0.230 1.00 0.00 H new ATOM 0 HE3 MET A 568 -7.244 7.837 0.286 1.00 0.00 H new ATOM 78 N CYS A 569 -3.576 3.113 -0.223 1.00 0.00 N ATOM 79 CA CYS A 569 -3.725 2.299 0.979 1.00 0.00 C ATOM 80 C CYS A 569 -4.408 3.107 2.084 1.00 0.00 C ATOM 81 O CYS A 569 -4.032 4.249 2.348 1.00 0.00 O ATOM 82 CB CYS A 569 -2.352 1.783 1.440 1.00 0.00 C ATOM 83 SG CYS A 569 -1.571 2.750 2.754 1.00 0.00 S ATOM 0 H CYS A 569 -2.613 3.222 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.354 1.439 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.464 0.755 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.682 1.760 0.580 1.00 0.00 H new ATOM 0 HG CYS A 569 -1.376 1.993 3.793 1.00 0.00 H new ATOM 88 N THR A 570 -5.419 2.519 2.716 1.00 0.00 N ATOM 89 CA THR A 570 -6.148 3.209 3.775 1.00 0.00 C ATOM 90 C THR A 570 -6.290 2.344 5.026 1.00 0.00 C ATOM 91 O THR A 570 -7.342 2.340 5.665 1.00 0.00 O ATOM 92 CB THR A 570 -7.532 3.625 3.274 1.00 0.00 C ATOM 93 OG1 THR A 570 -8.157 2.557 2.584 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.498 4.817 2.342 1.00 0.00 C ATOM 0 H THR A 570 -5.750 1.575 2.516 1.00 0.00 H new ATOM 0 HA THR A 570 -5.573 4.095 4.046 1.00 0.00 H new ATOM 0 HB THR A 570 -8.092 3.900 4.168 1.00 0.00 H new ATOM 0 HG1 THR A 570 -9.042 2.842 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.512 5.059 2.024 1.00 0.00 H new ATOM 0 HG22 THR A 570 -7.066 5.673 2.861 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.891 4.579 1.469 1.00 0.00 H new ATOM 102 N TRP A 571 -5.234 1.613 5.380 1.00 0.00 N ATOM 103 CA TRP A 571 -5.276 0.754 6.569 1.00 0.00 C ATOM 104 C TRP A 571 -5.694 1.557 7.812 1.00 0.00 C ATOM 105 O TRP A 571 -6.882 1.811 8.014 1.00 0.00 O ATOM 106 CB TRP A 571 -3.928 0.048 6.800 1.00 0.00 C ATOM 107 CG TRP A 571 -3.132 -0.158 5.554 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.976 0.479 5.212 1.00 0.00 C ATOM 109 CD2 TRP A 571 -3.432 -1.053 4.482 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.536 0.032 3.993 1.00 0.00 N ATOM 111 CE2 TRP A 571 -2.413 -0.908 3.524 1.00 0.00 C ATOM 112 CE3 TRP A 571 -4.463 -1.964 4.238 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -2.395 -1.637 2.343 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -4.443 -2.689 3.063 1.00 0.00 C ATOM 115 CH2 TRP A 571 -3.413 -2.520 2.129 1.00 0.00 C ATOM 0 H TRP A 571 -4.350 1.595 4.871 1.00 0.00 H new ATOM 0 HA TRP A 571 -6.027 -0.016 6.393 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -3.338 0.635 7.504 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -4.111 -0.920 7.267 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -1.480 1.226 5.813 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.693 0.348 3.514 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -5.260 -2.098 4.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.603 -1.510 1.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -5.233 -3.397 2.861 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -3.425 -3.102 1.219 1.00 0.00 H new ATOM 126 N SER A 572 -4.729 1.959 8.643 1.00 0.00 N ATOM 127 CA SER A 572 -5.030 2.729 9.844 1.00 0.00 C ATOM 128 C SER A 572 -4.717 4.208 9.638 1.00 0.00 C ATOM 129 O SER A 572 -5.524 5.077 9.967 1.00 0.00 O ATOM 130 CB SER A 572 -4.236 2.187 11.035 1.00 0.00 C ATOM 131 OG SER A 572 -5.037 1.338 11.839 1.00 0.00 O ATOM 0 H SER A 572 -3.738 1.763 8.504 1.00 0.00 H new ATOM 0 HA SER A 572 -6.096 2.629 10.051 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.366 1.638 10.676 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.864 3.017 11.636 1.00 0.00 H new ATOM 0 HG SER A 572 -4.506 1.004 12.592 1.00 0.00 H new ATOM 137 N TYR A 573 -3.536 4.483 9.089 1.00 0.00 N ATOM 138 CA TYR A 573 -3.106 5.854 8.836 1.00 0.00 C ATOM 139 C TYR A 573 -1.726 5.876 8.185 1.00 0.00 C ATOM 140 O TYR A 573 -0.717 6.106 8.852 1.00 0.00 O ATOM 141 CB TYR A 573 -3.077 6.654 10.141 1.00 0.00 C ATOM 142 CG TYR A 573 -3.246 8.143 9.942 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.287 8.885 9.263 1.00 0.00 C ATOM 144 CD2 TYR A 573 -4.363 8.807 10.433 1.00 0.00 C ATOM 145 CE1 TYR A 573 -2.438 10.247 9.079 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.521 10.168 10.253 1.00 0.00 C ATOM 147 CZ TYR A 573 -3.556 10.883 9.576 1.00 0.00 C ATOM 148 OH TYR A 573 -3.709 12.239 9.395 1.00 0.00 O ATOM 0 H TYR A 573 -2.859 3.772 8.811 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.822 6.313 8.154 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.868 6.292 10.797 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -2.131 6.469 10.650 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.410 8.390 8.873 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -5.121 8.250 10.964 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -1.684 10.810 8.549 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -5.396 10.669 10.641 1.00 0.00 H new ATOM 0 HH TYR A 573 -4.550 12.531 9.804 1.00 0.00 H new ATOM 158 N CYS A 574 -1.691 5.635 6.879 1.00 0.00 N ATOM 159 CA CYS A 574 -0.437 5.624 6.133 1.00 0.00 C ATOM 160 C CYS A 574 -0.254 6.927 5.362 1.00 0.00 C ATOM 161 O CYS A 574 0.795 7.566 5.441 1.00 0.00 O ATOM 162 CB CYS A 574 -0.419 4.444 5.162 1.00 0.00 C ATOM 163 SG CYS A 574 1.175 4.156 4.355 1.00 0.00 S ATOM 0 H CYS A 574 -2.518 5.444 6.314 1.00 0.00 H new ATOM 0 HA CYS A 574 0.384 5.523 6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.706 3.542 5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.175 4.610 4.395 1.00 0.00 H new ATOM 0 HG CYS A 574 1.688 3.044 4.792 1.00 0.00 H new ATOM 168 N GLY A 575 -1.284 7.313 4.616 1.00 0.00 N ATOM 169 CA GLY A 575 -1.221 8.536 3.839 1.00 0.00 C ATOM 170 C GLY A 575 -0.236 8.445 2.690 1.00 0.00 C ATOM 171 O GLY A 575 0.708 9.230 2.609 1.00 0.00 O ATOM 0 H GLY A 575 -2.162 6.800 4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.212 8.764 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.938 9.362 4.491 1.00 0.00 H new ATOM 175 N LYS A 576 -0.456 7.485 1.796 1.00 0.00 N ATOM 176 CA LYS A 576 0.417 7.299 0.648 1.00 0.00 C ATOM 177 C LYS A 576 -0.327 6.629 -0.502 1.00 0.00 C ATOM 178 O LYS A 576 -0.903 5.553 -0.341 1.00 0.00 O ATOM 179 CB LYS A 576 1.641 6.467 1.037 1.00 0.00 C ATOM 180 CG LYS A 576 2.650 7.228 1.882 1.00 0.00 C ATOM 181 CD LYS A 576 3.859 6.368 2.219 1.00 0.00 C ATOM 182 CE LYS A 576 5.119 6.885 1.542 1.00 0.00 C ATOM 183 NZ LYS A 576 5.903 7.781 2.436 1.00 0.00 N ATOM 0 H LYS A 576 -1.232 6.825 1.847 1.00 0.00 H new ATOM 0 HA LYS A 576 0.749 8.283 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.311 5.585 1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 576 2.132 6.113 0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.975 8.120 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.174 7.565 2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.006 6.352 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.673 5.340 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.740 6.042 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.848 7.425 0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.753 8.112 1.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.320 8.599 2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.184 7.259 3.291 1.00 0.00 H new ATOM 197 N ARG A 577 -0.309 7.274 -1.664 1.00 0.00 N ATOM 198 CA ARG A 577 -0.980 6.744 -2.845 1.00 0.00 C ATOM 199 C ARG A 577 -0.042 5.846 -3.644 1.00 0.00 C ATOM 200 O ARG A 577 1.174 5.880 -3.457 1.00 0.00 O ATOM 201 CB ARG A 577 -1.484 7.889 -3.727 1.00 0.00 C ATOM 202 CG ARG A 577 -2.744 8.555 -3.199 1.00 0.00 C ATOM 203 CD ARG A 577 -2.937 9.937 -3.800 1.00 0.00 C ATOM 204 NE ARG A 577 -4.031 10.665 -3.161 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.319 10.400 -3.368 1.00 0.00 C ATOM 206 NH1 ARG A 577 -5.678 9.426 -4.194 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.250 11.112 -2.747 1.00 0.00 N ATOM 0 H ARG A 577 0.164 8.166 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.831 6.148 -2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -0.698 8.639 -3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -1.678 7.506 -4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.609 7.933 -3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.688 8.634 -2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.014 10.508 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.139 9.843 -4.867 1.00 0.00 H new ATOM 0 HE ARG A 577 -3.794 11.421 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.966 8.876 -4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.666 9.227 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -5.979 11.862 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.237 10.909 -2.905 1.00 0.00 H new ATOM 221 N PHE A 578 -0.614 5.042 -4.535 1.00 0.00 N ATOM 222 CA PHE A 578 0.175 4.135 -5.360 1.00 0.00 C ATOM 223 C PHE A 578 -0.335 4.114 -6.795 1.00 0.00 C ATOM 224 O PHE A 578 -1.445 4.564 -7.079 1.00 0.00 O ATOM 225 CB PHE A 578 0.144 2.719 -4.782 1.00 0.00 C ATOM 226 CG PHE A 578 1.201 2.452 -3.744 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.452 3.050 -3.822 1.00 0.00 C ATOM 228 CD2 PHE A 578 0.940 1.595 -2.689 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.417 2.795 -2.867 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.901 1.337 -1.734 1.00 0.00 C ATOM 231 CZ PHE A 578 3.141 1.937 -1.821 1.00 0.00 C ATOM 0 H PHE A 578 -1.619 5.000 -4.704 1.00 0.00 H new ATOM 0 HA PHE A 578 1.202 4.499 -5.362 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.836 2.541 -4.340 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.262 2.004 -5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.673 3.722 -4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 578 -0.028 1.122 -2.613 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.386 3.266 -2.938 1.00 0.00 H new ATOM 0 HE2 PHE A 578 1.683 0.665 -0.917 1.00 0.00 H new ATOM 0 HZ PHE A 578 3.893 1.736 -1.073 1.00 0.00 H new ATOM 241 N THR A 579 0.489 3.594 -7.696 1.00 0.00 N ATOM 242 CA THR A 579 0.131 3.516 -9.106 1.00 0.00 C ATOM 243 C THR A 579 -0.374 2.123 -9.483 1.00 0.00 C ATOM 244 O THR A 579 -0.853 1.916 -10.598 1.00 0.00 O ATOM 245 CB THR A 579 1.336 3.879 -9.973 1.00 0.00 C ATOM 246 OG1 THR A 579 2.026 4.991 -9.433 1.00 0.00 O ATOM 247 CG2 THR A 579 0.965 4.217 -11.401 1.00 0.00 C ATOM 0 H THR A 579 1.411 3.219 -7.474 1.00 0.00 H new ATOM 0 HA THR A 579 -0.676 4.227 -9.283 1.00 0.00 H new ATOM 0 HB THR A 579 1.966 2.990 -9.979 1.00 0.00 H new ATOM 0 HG1 THR A 579 2.795 5.206 -10.001 1.00 0.00 H new ATOM 0 HG21 THR A 579 1.866 4.465 -11.962 1.00 0.00 H new ATOM 0 HG22 THR A 579 0.475 3.360 -11.862 1.00 0.00 H new ATOM 0 HG23 THR A 579 0.286 5.070 -11.408 1.00 0.00 H new ATOM 255 N ARG A 580 -0.265 1.167 -8.561 1.00 0.00 N ATOM 256 CA ARG A 580 -0.716 -0.192 -8.832 1.00 0.00 C ATOM 257 C ARG A 580 -1.260 -0.852 -7.571 1.00 0.00 C ATOM 258 O ARG A 580 -0.676 -0.733 -6.494 1.00 0.00 O ATOM 259 CB ARG A 580 0.432 -1.027 -9.403 1.00 0.00 C ATOM 260 CG ARG A 580 0.812 -0.646 -10.825 1.00 0.00 C ATOM 261 CD ARG A 580 -0.214 -1.145 -11.832 1.00 0.00 C ATOM 262 NE ARG A 580 0.411 -1.866 -12.938 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.270 -2.548 -13.857 1.00 0.00 C ATOM 264 NH1 ARG A 580 -1.595 -2.603 -13.807 1.00 0.00 N ATOM 265 NH2 ARG A 580 0.377 -3.175 -14.830 1.00 0.00 N ATOM 0 H ARG A 580 0.128 1.308 -7.630 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.521 -0.139 -9.565 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.305 -0.917 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.151 -2.080 -9.380 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.900 0.438 -10.901 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.790 -1.062 -11.065 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.927 -1.799 -11.330 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.779 -0.299 -12.224 1.00 0.00 H new ATOM 0 HE ARG A 580 1.428 -1.846 -13.011 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -2.098 -2.121 -13.062 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -2.111 -3.127 -14.514 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.395 -3.135 -14.874 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -0.144 -3.698 -15.534 1.00 0.00 H new ATOM 279 N SER A 581 -2.380 -1.552 -7.715 1.00 0.00 N ATOM 280 CA SER A 581 -3.001 -2.237 -6.589 1.00 0.00 C ATOM 281 C SER A 581 -2.042 -3.260 -5.990 1.00 0.00 C ATOM 282 O SER A 581 -2.066 -3.517 -4.787 1.00 0.00 O ATOM 283 CB SER A 581 -4.292 -2.926 -7.033 1.00 0.00 C ATOM 284 OG SER A 581 -5.306 -2.790 -6.052 1.00 0.00 O ATOM 0 H SER A 581 -2.876 -1.660 -8.600 1.00 0.00 H new ATOM 0 HA SER A 581 -3.241 -1.496 -5.826 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.632 -2.495 -7.975 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.099 -3.983 -7.217 1.00 0.00 H new ATOM 0 HG SER A 581 -5.863 -2.012 -6.263 1.00 0.00 H new ATOM 290 N ASP A 582 -1.195 -3.836 -6.839 1.00 0.00 N ATOM 291 CA ASP A 582 -0.223 -4.830 -6.397 1.00 0.00 C ATOM 292 C ASP A 582 0.659 -4.272 -5.286 1.00 0.00 C ATOM 293 O ASP A 582 1.011 -4.984 -4.344 1.00 0.00 O ATOM 294 CB ASP A 582 0.644 -5.286 -7.573 1.00 0.00 C ATOM 295 CG ASP A 582 0.069 -6.498 -8.280 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.619 -7.301 -7.616 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.307 -6.643 -9.497 1.00 0.00 O ATOM 0 H ASP A 582 -1.163 -3.631 -7.838 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.771 -5.687 -6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.745 -4.467 -8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.646 -5.520 -7.213 1.00 0.00 H new ATOM 302 N GLU A 583 1.008 -2.994 -5.395 1.00 0.00 N ATOM 303 CA GLU A 583 1.843 -2.345 -4.390 1.00 0.00 C ATOM 304 C GLU A 583 1.233 -2.481 -3.017 1.00 0.00 C ATOM 305 O GLU A 583 1.870 -2.969 -2.093 1.00 0.00 O ATOM 306 CB GLU A 583 2.028 -0.865 -4.715 1.00 0.00 C ATOM 307 CG GLU A 583 3.406 -0.336 -4.353 1.00 0.00 C ATOM 308 CD GLU A 583 3.842 0.815 -5.239 1.00 0.00 C ATOM 309 OE1 GLU A 583 3.224 1.011 -6.307 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.802 1.521 -4.865 1.00 0.00 O ATOM 0 H GLU A 583 0.727 -2.389 -6.166 1.00 0.00 H new ATOM 0 HA GLU A 583 2.815 -2.839 -4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.856 -0.710 -5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.273 -0.286 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.403 -0.008 -3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.133 -1.144 -4.430 1.00 0.00 H new ATOM 317 N LEU A 584 -0.003 -2.045 -2.887 1.00 0.00 N ATOM 318 CA LEU A 584 -0.688 -2.115 -1.606 1.00 0.00 C ATOM 319 C LEU A 584 -0.679 -3.530 -1.046 1.00 0.00 C ATOM 320 O LEU A 584 -0.619 -3.715 0.164 1.00 0.00 O ATOM 321 CB LEU A 584 -2.127 -1.606 -1.724 1.00 0.00 C ATOM 322 CG LEU A 584 -2.310 -0.341 -2.570 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.469 -0.508 -3.542 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.533 0.872 -1.679 1.00 0.00 C ATOM 0 H LEU A 584 -0.553 -1.641 -3.645 1.00 0.00 H new ATOM 0 HA LEU A 584 -0.145 -1.471 -0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.741 -2.399 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.509 -1.411 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.399 -0.182 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.582 0.401 -4.133 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.269 -1.350 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.387 -0.695 -2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.661 1.760 -2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.427 0.720 -1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.671 1.007 -1.025 1.00 0.00 H new ATOM 336 N GLN A 585 -0.728 -4.529 -1.917 1.00 0.00 N ATOM 337 CA GLN A 585 -0.714 -5.907 -1.457 1.00 0.00 C ATOM 338 C GLN A 585 0.616 -6.217 -0.786 1.00 0.00 C ATOM 339 O GLN A 585 0.662 -6.629 0.372 1.00 0.00 O ATOM 340 CB GLN A 585 -0.949 -6.871 -2.624 1.00 0.00 C ATOM 341 CG GLN A 585 -2.004 -6.400 -3.612 1.00 0.00 C ATOM 342 CD GLN A 585 -3.271 -5.914 -2.933 1.00 0.00 C ATOM 343 OE1 GLN A 585 -4.078 -6.710 -2.456 1.00 0.00 O ATOM 344 NE2 GLN A 585 -3.449 -4.599 -2.888 1.00 0.00 N ATOM 0 H GLN A 585 -0.777 -4.413 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 585 -1.520 -6.038 -0.735 1.00 0.00 H new ATOM 0 HB2 GLN A 585 -0.009 -7.018 -3.155 1.00 0.00 H new ATOM 0 HB3 GLN A 585 -1.246 -7.841 -2.226 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.592 -5.595 -4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.251 -7.217 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.753 -3.976 -3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -4.282 -4.212 -2.444 1.00 0.00 H new ATOM 353 N ARG A 586 1.695 -6.014 -1.527 1.00 0.00 N ATOM 354 CA ARG A 586 3.032 -6.265 -1.019 1.00 0.00 C ATOM 355 C ARG A 586 3.486 -5.214 -0.010 1.00 0.00 C ATOM 356 O ARG A 586 4.160 -5.539 0.967 1.00 0.00 O ATOM 357 CB ARG A 586 4.029 -6.347 -2.164 1.00 0.00 C ATOM 358 CG ARG A 586 4.099 -5.092 -3.021 1.00 0.00 C ATOM 359 CD ARG A 586 5.536 -4.723 -3.360 1.00 0.00 C ATOM 360 NE ARG A 586 5.761 -4.666 -4.803 1.00 0.00 N ATOM 361 CZ ARG A 586 6.959 -4.505 -5.360 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.041 -4.386 -4.601 1.00 0.00 N ATOM 363 NH2 ARG A 586 7.076 -4.464 -6.680 1.00 0.00 N ATOM 0 H ARG A 586 1.668 -5.674 -2.488 1.00 0.00 H new ATOM 0 HA ARG A 586 2.994 -7.221 -0.496 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.019 -6.550 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 586 3.767 -7.193 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.536 -5.248 -3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.625 -4.264 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.776 -3.756 -2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.212 -5.454 -2.916 1.00 0.00 H new ATOM 0 HE ARG A 586 4.953 -4.755 -5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.957 -4.418 -3.585 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.956 -4.263 -5.034 1.00 0.00 H new ATOM 0 HH21 ARG A 586 6.248 -4.556 -7.268 1.00 0.00 H new ATOM 0 HH22 ARG A 586 7.994 -4.341 -7.107 1.00 0.00 H new ATOM 377 N HIS A 587 3.132 -3.951 -0.245 1.00 0.00 N ATOM 378 CA HIS A 587 3.534 -2.886 0.660 1.00 0.00 C ATOM 379 C HIS A 587 2.830 -3.063 1.996 1.00 0.00 C ATOM 380 O HIS A 587 3.407 -2.806 3.052 1.00 0.00 O ATOM 381 CB HIS A 587 3.262 -1.507 0.038 1.00 0.00 C ATOM 382 CG HIS A 587 2.655 -0.508 0.970 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.371 0.456 1.644 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.361 -0.327 1.312 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.503 1.182 2.362 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.267 0.749 2.195 1.00 0.00 N ATOM 0 H HIS A 587 2.575 -3.647 -1.044 1.00 0.00 H new ATOM 0 HA HIS A 587 4.609 -2.943 0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.201 -1.104 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.599 -1.634 -0.818 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.381 0.593 1.604 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.531 -0.921 0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.779 2.013 2.995 1.00 0.00 H new ATOM 394 N LYS A 588 1.594 -3.550 1.947 1.00 0.00 N ATOM 395 CA LYS A 588 0.849 -3.809 3.165 1.00 0.00 C ATOM 396 C LYS A 588 1.506 -4.975 3.896 1.00 0.00 C ATOM 397 O LYS A 588 1.491 -5.057 5.124 1.00 0.00 O ATOM 398 CB LYS A 588 -0.621 -4.125 2.859 1.00 0.00 C ATOM 399 CG LYS A 588 -0.883 -5.538 2.348 1.00 0.00 C ATOM 400 CD LYS A 588 -1.958 -6.238 3.167 1.00 0.00 C ATOM 401 CE LYS A 588 -1.469 -6.563 4.570 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.045 -5.642 5.589 1.00 0.00 N ATOM 0 H LYS A 588 1.095 -3.770 1.085 1.00 0.00 H new ATOM 0 HA LYS A 588 0.865 -2.919 3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -1.207 -3.968 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.983 -3.413 2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -1.190 -5.497 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.040 -6.117 2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -2.842 -5.603 3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.259 -7.157 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -1.736 -7.590 4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.381 -6.500 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -1.276 -5.198 6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.605 -4.905 5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.657 -6.179 6.236 1.00 0.00 H new ATOM 416 N ARG A 589 2.085 -5.873 3.100 1.00 0.00 N ATOM 417 CA ARG A 589 2.767 -7.054 3.609 1.00 0.00 C ATOM 418 C ARG A 589 3.849 -6.675 4.615 1.00 0.00 C ATOM 419 O ARG A 589 4.174 -7.452 5.513 1.00 0.00 O ATOM 420 CB ARG A 589 3.383 -7.845 2.451 1.00 0.00 C ATOM 421 CG ARG A 589 2.963 -9.305 2.421 1.00 0.00 C ATOM 422 CD ARG A 589 1.449 -9.448 2.389 1.00 0.00 C ATOM 423 NE ARG A 589 1.024 -10.608 1.608 1.00 0.00 N ATOM 424 CZ ARG A 589 -0.246 -10.975 1.459 1.00 0.00 C ATOM 425 NH1 ARG A 589 -1.218 -10.278 2.035 1.00 0.00 N ATOM 426 NH2 ARG A 589 -0.547 -12.043 0.733 1.00 0.00 N ATOM 0 H ARG A 589 2.092 -5.799 2.083 1.00 0.00 H new ATOM 0 HA ARG A 589 2.031 -7.676 4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 589 3.100 -7.375 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 589 4.469 -7.789 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.394 -9.791 1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 589 3.360 -9.817 3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 589 1.072 -9.539 3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 589 1.009 -8.545 1.966 1.00 0.00 H new ATOM 0 HE ARG A 589 1.743 -11.169 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 589 -0.993 -9.456 2.595 1.00 0.00 H new ATOM 0 HH12 ARG A 589 -2.190 -10.564 1.917 1.00 0.00 H new ATOM 0 HH21 ARG A 589 0.195 -12.583 0.289 1.00 0.00 H new ATOM 0 HH22 ARG A 589 -1.521 -12.324 0.619 1.00 0.00 H new ATOM 440 N THR A 590 4.409 -5.479 4.456 1.00 0.00 N ATOM 441 CA THR A 590 5.459 -5.007 5.351 1.00 0.00 C ATOM 442 C THR A 590 5.135 -3.620 5.896 1.00 0.00 C ATOM 443 O THR A 590 6.027 -2.794 6.089 1.00 0.00 O ATOM 444 CB THR A 590 6.803 -4.979 4.622 1.00 0.00 C ATOM 445 OG1 THR A 590 7.825 -4.490 5.473 1.00 0.00 O ATOM 446 CG2 THR A 590 6.792 -4.120 3.377 1.00 0.00 C ATOM 0 H THR A 590 4.154 -4.822 3.719 1.00 0.00 H new ATOM 0 HA THR A 590 5.520 -5.699 6.191 1.00 0.00 H new ATOM 0 HB THR A 590 6.993 -6.011 4.329 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.597 -3.585 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 590 7.776 -4.145 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.048 -4.502 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 590 6.544 -3.093 3.646 1.00 0.00 H new ATOM 454 N HIS A 591 3.854 -3.372 6.146 1.00 0.00 N ATOM 455 CA HIS A 591 3.417 -2.085 6.675 1.00 0.00 C ATOM 456 C HIS A 591 3.869 -1.921 8.124 1.00 0.00 C ATOM 457 O HIS A 591 3.657 -2.805 8.953 1.00 0.00 O ATOM 458 CB HIS A 591 1.895 -1.960 6.576 1.00 0.00 C ATOM 459 CG HIS A 591 1.427 -0.568 6.291 1.00 0.00 C ATOM 460 ND1 HIS A 591 1.179 0.375 7.262 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.166 0.036 5.107 1.00 0.00 C ATOM 462 CE1 HIS A 591 0.783 1.500 6.651 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.759 1.346 5.341 1.00 0.00 N ATOM 0 H HIS A 591 3.102 -4.043 5.991 1.00 0.00 H new ATOM 0 HA HIS A 591 3.872 -1.294 6.080 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.534 -2.624 5.790 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.449 -2.300 7.511 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.259 -0.426 4.135 1.00 0.00 H new ATOM 0 HE1 HIS A 591 0.518 2.413 7.164 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.496 2.043 4.644 1.00 0.00 H new