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 -133:sc= -3.83 USER MOD Set 1.2: A 574 CYS SG : rot 106:sc= 2.18 USER MOD Set 1.3: A 587 HIS :FLIP no HD1:sc= -4.74! C(o=-15!,f=-13!) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -6.44! C(o=-13!,f=-19!) USER MOD Single : A 568 MET CE :methyl -169:sc= -1.28 (180deg=-1.51) 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 54:sc= 0.302 USER MOD Single : A 585 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.3) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -60:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -7.572 4.217 -7.946 1.00 0.00 N ATOM 28 CA PRO A 566 -8.196 3.613 -6.768 1.00 0.00 C ATOM 29 C PRO A 566 -7.292 2.598 -6.073 1.00 0.00 C ATOM 30 O PRO A 566 -7.722 1.490 -5.751 1.00 0.00 O ATOM 31 CB PRO A 566 -9.420 2.919 -7.360 1.00 0.00 C ATOM 32 CG PRO A 566 -8.992 2.517 -8.730 1.00 0.00 C ATOM 33 CD PRO A 566 -8.011 3.564 -9.195 1.00 0.00 C ATOM 0 HA PRO A 566 -8.422 4.351 -5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.713 2.054 -6.765 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.279 3.589 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.530 1.530 -8.718 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.848 2.460 -9.403 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.172 3.117 -9.729 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.479 4.276 -9.875 1.00 0.00 H new ATOM 41 N PHE A 567 -6.040 2.980 -5.842 1.00 0.00 N ATOM 42 CA PHE A 567 -5.083 2.100 -5.181 1.00 0.00 C ATOM 43 C PHE A 567 -4.397 2.817 -4.024 1.00 0.00 C ATOM 44 O PHE A 567 -3.366 3.462 -4.206 1.00 0.00 O ATOM 45 CB PHE A 567 -4.037 1.604 -6.181 1.00 0.00 C ATOM 46 CG PHE A 567 -4.631 0.972 -7.407 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.293 -0.242 -7.325 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.526 1.593 -8.641 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.841 -0.826 -8.451 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.072 1.014 -9.772 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.730 -0.197 -9.676 1.00 0.00 C ATOM 0 H PHE A 567 -5.665 3.892 -6.102 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.629 1.244 -4.784 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.408 2.442 -6.482 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.388 0.880 -5.687 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.382 -0.738 -6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.012 2.540 -8.721 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.355 -1.773 -8.374 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.984 1.508 -10.729 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.157 -0.651 -10.558 1.00 0.00 H new ATOM 61 N MET A 568 -4.977 2.702 -2.834 1.00 0.00 N ATOM 62 CA MET A 568 -4.420 3.343 -1.648 1.00 0.00 C ATOM 63 C MET A 568 -4.440 2.394 -0.455 1.00 0.00 C ATOM 64 O MET A 568 -5.453 1.751 -0.179 1.00 0.00 O ATOM 65 CB MET A 568 -5.205 4.613 -1.316 1.00 0.00 C ATOM 66 CG MET A 568 -6.685 4.365 -1.071 1.00 0.00 C ATOM 67 SD MET A 568 -7.744 5.509 -1.977 1.00 0.00 S ATOM 68 CE MET A 568 -7.613 4.849 -3.636 1.00 0.00 C ATOM 0 H MET A 568 -5.832 2.172 -2.665 1.00 0.00 H new ATOM 0 HA MET A 568 -3.384 3.607 -1.861 1.00 0.00 H new ATOM 0 HB2 MET A 568 -4.771 5.078 -0.431 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.095 5.323 -2.135 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.930 3.343 -1.360 1.00 0.00 H new ATOM 0 HG3 MET A 568 -6.892 4.453 -0.004 1.00 0.00 H new ATOM 0 HE1 MET A 568 -8.049 5.554 -4.344 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.563 4.690 -3.883 1.00 0.00 H new ATOM 0 HE3 MET A 568 -8.147 3.900 -3.693 1.00 0.00 H new ATOM 78 N CYS A 569 -3.319 2.316 0.256 1.00 0.00 N ATOM 79 CA CYS A 569 -3.219 1.449 1.424 1.00 0.00 C ATOM 80 C CYS A 569 -4.236 1.887 2.483 1.00 0.00 C ATOM 81 O CYS A 569 -4.373 3.077 2.766 1.00 0.00 O ATOM 82 CB CYS A 569 -1.776 1.456 1.967 1.00 0.00 C ATOM 83 SG CYS A 569 -1.483 2.552 3.377 1.00 0.00 S ATOM 0 H CYS A 569 -2.470 2.841 0.044 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.455 0.423 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.510 0.440 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.103 1.743 1.159 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.401 3.242 3.172 1.00 0.00 H new ATOM 88 N THR A 570 -4.972 0.925 3.036 1.00 0.00 N ATOM 89 CA THR A 570 -6.005 1.221 4.030 1.00 0.00 C ATOM 90 C THR A 570 -5.451 1.321 5.453 1.00 0.00 C ATOM 91 O THR A 570 -6.088 0.864 6.403 1.00 0.00 O ATOM 92 CB THR A 570 -7.098 0.153 3.978 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.580 -1.112 4.351 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.727 0.006 2.609 1.00 0.00 C ATOM 0 H THR A 570 -4.873 -0.066 2.814 1.00 0.00 H new ATOM 0 HA THR A 570 -6.418 2.198 3.777 1.00 0.00 H new ATOM 0 HB THR A 570 -7.864 0.489 4.677 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.294 -1.782 4.313 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.494 -0.768 2.642 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.179 0.953 2.313 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.961 -0.273 1.885 1.00 0.00 H new ATOM 102 N TRP A 571 -4.276 1.921 5.604 1.00 0.00 N ATOM 103 CA TRP A 571 -3.670 2.072 6.922 1.00 0.00 C ATOM 104 C TRP A 571 -4.407 3.120 7.747 1.00 0.00 C ATOM 105 O TRP A 571 -5.416 3.674 7.310 1.00 0.00 O ATOM 106 CB TRP A 571 -2.196 2.449 6.791 1.00 0.00 C ATOM 107 CG TRP A 571 -1.305 1.256 6.681 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.202 0.981 7.436 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.449 0.167 5.764 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.348 -0.215 7.044 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.400 -0.732 6.019 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.365 -0.136 4.751 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.244 -1.911 5.299 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.208 -1.303 4.040 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.158 -2.177 4.316 1.00 0.00 C ATOM 0 H TRP A 571 -3.727 2.308 4.836 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.746 1.115 7.438 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.063 3.079 5.912 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.898 3.042 7.656 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.182 1.611 8.225 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.178 -0.648 7.450 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.182 0.535 4.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.568 -2.592 5.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -2.909 -1.546 3.256 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.063 -3.086 3.740 1.00 0.00 H new ATOM 126 N SER A 572 -3.898 3.384 8.946 1.00 0.00 N ATOM 127 CA SER A 572 -4.510 4.362 9.838 1.00 0.00 C ATOM 128 C SER A 572 -3.965 5.762 9.578 1.00 0.00 C ATOM 129 O SER A 572 -4.687 6.751 9.706 1.00 0.00 O ATOM 130 CB SER A 572 -4.269 3.971 11.297 1.00 0.00 C ATOM 131 OG SER A 572 -4.611 2.615 11.525 1.00 0.00 O ATOM 0 H SER A 572 -3.063 2.934 9.322 1.00 0.00 H new ATOM 0 HA SER A 572 -5.582 4.371 9.641 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.222 4.133 11.552 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.859 4.613 11.951 1.00 0.00 H new ATOM 0 HG SER A 572 -4.446 2.390 12.464 1.00 0.00 H new ATOM 137 N TYR A 573 -2.687 5.844 9.218 1.00 0.00 N ATOM 138 CA TYR A 573 -2.056 7.130 8.948 1.00 0.00 C ATOM 139 C TYR A 573 -0.832 6.971 8.048 1.00 0.00 C ATOM 140 O TYR A 573 0.255 7.451 8.370 1.00 0.00 O ATOM 141 CB TYR A 573 -1.661 7.810 10.262 1.00 0.00 C ATOM 142 CG TYR A 573 -2.051 9.269 10.330 1.00 0.00 C ATOM 143 CD1 TYR A 573 -1.555 10.184 9.409 1.00 0.00 C ATOM 144 CD2 TYR A 573 -2.916 9.732 11.314 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.910 11.519 9.468 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.275 11.064 11.379 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.770 11.954 10.454 1.00 0.00 C ATOM 148 OH TYR A 573 -3.126 13.282 10.516 1.00 0.00 O ATOM 0 H TYR A 573 -2.071 5.038 9.107 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.779 7.756 8.424 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.128 7.279 11.091 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.583 7.724 10.396 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -0.882 9.847 8.635 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -3.314 9.039 12.040 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -1.516 12.218 8.745 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -3.948 11.407 12.151 1.00 0.00 H new ATOM 0 HH TYR A 573 -3.739 13.422 11.268 1.00 0.00 H new ATOM 158 N CYS A 574 -1.016 6.301 6.915 1.00 0.00 N ATOM 159 CA CYS A 574 0.073 6.089 5.969 1.00 0.00 C ATOM 160 C CYS A 574 0.190 7.273 5.014 1.00 0.00 C ATOM 161 O CYS A 574 1.289 7.754 4.736 1.00 0.00 O ATOM 162 CB CYS A 574 -0.148 4.799 5.177 1.00 0.00 C ATOM 163 SG CYS A 574 1.139 4.451 3.952 1.00 0.00 S ATOM 0 H CYS A 574 -1.908 5.896 6.630 1.00 0.00 H new ATOM 0 HA CYS A 574 1.001 6.000 6.533 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.206 3.963 5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.111 4.858 4.669 1.00 0.00 H new ATOM 0 HG CYS A 574 1.893 3.481 4.378 1.00 0.00 H new ATOM 168 N GLY A 575 -0.952 7.737 4.517 1.00 0.00 N ATOM 169 CA GLY A 575 -0.962 8.863 3.601 1.00 0.00 C ATOM 170 C GLY A 575 -0.100 8.627 2.376 1.00 0.00 C ATOM 171 O GLY A 575 0.783 9.428 2.068 1.00 0.00 O ATOM 0 H GLY A 575 -1.872 7.353 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.987 9.062 3.287 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.610 9.753 4.122 1.00 0.00 H new ATOM 175 N LYS A 576 -0.358 7.529 1.673 1.00 0.00 N ATOM 176 CA LYS A 576 0.398 7.197 0.479 1.00 0.00 C ATOM 177 C LYS A 576 -0.490 6.517 -0.558 1.00 0.00 C ATOM 178 O LYS A 576 -0.988 5.414 -0.335 1.00 0.00 O ATOM 179 CB LYS A 576 1.581 6.292 0.830 1.00 0.00 C ATOM 180 CG LYS A 576 2.828 6.571 0.003 1.00 0.00 C ATOM 181 CD LYS A 576 3.449 5.288 -0.531 1.00 0.00 C ATOM 182 CE LYS A 576 4.885 5.124 -0.060 1.00 0.00 C ATOM 183 NZ LYS A 576 5.694 4.317 -1.014 1.00 0.00 N ATOM 0 H LYS A 576 -1.086 6.856 1.913 1.00 0.00 H new ATOM 0 HA LYS A 576 0.777 8.125 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.821 6.415 1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.287 5.252 0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.573 7.226 -0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.558 7.102 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 576 2.858 4.433 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.421 5.296 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.341 6.106 0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.893 4.645 0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.667 4.229 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.274 3.371 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.708 4.787 -1.942 1.00 0.00 H new ATOM 197 N ARG A 577 -0.680 7.182 -1.693 1.00 0.00 N ATOM 198 CA ARG A 577 -1.505 6.639 -2.765 1.00 0.00 C ATOM 199 C ARG A 577 -0.662 5.796 -3.714 1.00 0.00 C ATOM 200 O ARG A 577 0.566 5.873 -3.701 1.00 0.00 O ATOM 201 CB ARG A 577 -2.198 7.767 -3.530 1.00 0.00 C ATOM 202 CG ARG A 577 -3.595 8.072 -3.015 1.00 0.00 C ATOM 203 CD ARG A 577 -4.584 8.265 -4.154 1.00 0.00 C ATOM 204 NE ARG A 577 -5.876 8.754 -3.678 1.00 0.00 N ATOM 205 CZ ARG A 577 -7.008 8.655 -4.370 1.00 0.00 C ATOM 206 NH1 ARG A 577 -7.014 8.089 -5.571 1.00 0.00 N ATOM 207 NH2 ARG A 577 -8.139 9.123 -3.861 1.00 0.00 N ATOM 0 H ARG A 577 -0.274 8.096 -1.894 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.268 6.000 -2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.589 8.669 -3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.258 7.498 -4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.932 7.258 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.568 8.972 -2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.173 8.970 -4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.724 7.319 -4.677 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.912 9.198 -2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -6.147 7.727 -5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -7.885 8.016 -6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -8.141 9.559 -2.939 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -9.007 9.047 -4.391 1.00 0.00 H new ATOM 221 N PHE A 578 -1.325 4.980 -4.526 1.00 0.00 N ATOM 222 CA PHE A 578 -0.623 4.113 -5.464 1.00 0.00 C ATOM 223 C PHE A 578 -1.327 4.051 -6.812 1.00 0.00 C ATOM 224 O PHE A 578 -2.495 4.421 -6.938 1.00 0.00 O ATOM 225 CB PHE A 578 -0.503 2.707 -4.882 1.00 0.00 C ATOM 226 CG PHE A 578 0.155 2.678 -3.536 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.586 2.859 -2.381 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.518 2.474 -3.428 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.022 2.835 -1.142 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.134 2.447 -2.194 1.00 0.00 C ATOM 231 CZ PHE A 578 1.385 2.627 -1.049 1.00 0.00 C ATOM 0 H PHE A 578 -2.342 4.901 -4.554 1.00 0.00 H new ATOM 0 HA PHE A 578 0.370 4.534 -5.624 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.497 2.268 -4.802 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.067 2.083 -5.571 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.652 3.021 -2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.108 2.334 -4.321 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.566 2.978 -0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.200 2.285 -2.124 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.864 2.605 -0.081 1.00 0.00 H new ATOM 241 N THR A 579 -0.603 3.571 -7.816 1.00 0.00 N ATOM 242 CA THR A 579 -1.142 3.442 -9.163 1.00 0.00 C ATOM 243 C THR A 579 -1.379 1.974 -9.518 1.00 0.00 C ATOM 244 O THR A 579 -1.995 1.669 -10.539 1.00 0.00 O ATOM 245 CB THR A 579 -0.189 4.076 -10.177 1.00 0.00 C ATOM 246 OG1 THR A 579 0.066 5.430 -9.847 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.714 4.040 -11.596 1.00 0.00 C ATOM 0 H THR A 579 0.365 3.263 -7.721 1.00 0.00 H new ATOM 0 HA THR A 579 -2.099 3.964 -9.197 1.00 0.00 H new ATOM 0 HB THR A 579 0.722 3.480 -10.129 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.679 5.818 -10.506 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.011 4.506 -12.264 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.874 3.005 -11.899 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.658 4.583 -11.649 1.00 0.00 H new ATOM 255 N ARG A 580 -0.889 1.067 -8.673 1.00 0.00 N ATOM 256 CA ARG A 580 -1.055 -0.360 -8.908 1.00 0.00 C ATOM 257 C ARG A 580 -1.208 -1.108 -7.589 1.00 0.00 C ATOM 258 O ARG A 580 -0.494 -0.836 -6.624 1.00 0.00 O ATOM 259 CB ARG A 580 0.139 -0.914 -9.686 1.00 0.00 C ATOM 260 CG ARG A 580 0.230 -0.394 -11.111 1.00 0.00 C ATOM 261 CD ARG A 580 -0.791 -1.067 -12.015 1.00 0.00 C ATOM 262 NE ARG A 580 -0.539 -2.499 -12.155 1.00 0.00 N ATOM 263 CZ ARG A 580 -1.048 -3.250 -13.129 1.00 0.00 C ATOM 264 NH1 ARG A 580 -1.836 -2.710 -14.050 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.768 -4.545 -13.183 1.00 0.00 N ATOM 0 H ARG A 580 -0.376 1.298 -7.823 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.960 -0.505 -9.498 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.057 -0.660 -9.156 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.074 -2.002 -9.708 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.069 0.684 -11.117 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.233 -0.568 -11.500 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.791 -0.913 -11.610 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.770 -0.597 -12.998 1.00 0.00 H new ATOM 0 HE ARG A 580 0.063 -2.950 -11.466 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -2.055 -1.714 -14.014 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -2.223 -3.291 -14.794 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -0.163 -4.966 -12.478 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -1.158 -5.120 -13.929 1.00 0.00 H new ATOM 279 N SER A 581 -2.143 -2.049 -7.553 1.00 0.00 N ATOM 280 CA SER A 581 -2.389 -2.835 -6.350 1.00 0.00 C ATOM 281 C SER A 581 -1.119 -3.548 -5.897 1.00 0.00 C ATOM 282 O SER A 581 -0.923 -3.789 -4.707 1.00 0.00 O ATOM 283 CB SER A 581 -3.502 -3.855 -6.602 1.00 0.00 C ATOM 284 OG SER A 581 -4.747 -3.382 -6.119 1.00 0.00 O ATOM 0 H SER A 581 -2.743 -2.287 -8.343 1.00 0.00 H new ATOM 0 HA SER A 581 -2.702 -2.155 -5.558 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.577 -4.060 -7.670 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.253 -4.797 -6.114 1.00 0.00 H new ATOM 0 HG SER A 581 -4.931 -2.498 -6.500 1.00 0.00 H new ATOM 290 N ASP A 582 -0.261 -3.885 -6.854 1.00 0.00 N ATOM 291 CA ASP A 582 0.989 -4.575 -6.556 1.00 0.00 C ATOM 292 C ASP A 582 1.826 -3.796 -5.546 1.00 0.00 C ATOM 293 O ASP A 582 2.429 -4.383 -4.647 1.00 0.00 O ATOM 294 CB ASP A 582 1.792 -4.797 -7.839 1.00 0.00 C ATOM 295 CG ASP A 582 1.323 -6.015 -8.610 1.00 0.00 C ATOM 296 OD1 ASP A 582 1.201 -7.096 -7.997 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.076 -5.887 -9.828 1.00 0.00 O ATOM 0 H ASP A 582 -0.409 -3.691 -7.844 1.00 0.00 H new ATOM 0 HA ASP A 582 0.740 -5.541 -6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.709 -3.915 -8.474 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.847 -4.912 -7.589 1.00 0.00 H new ATOM 302 N GLU A 583 1.862 -2.475 -5.693 1.00 0.00 N ATOM 303 CA GLU A 583 2.630 -1.633 -4.782 1.00 0.00 C ATOM 304 C GLU A 583 2.218 -1.869 -3.349 1.00 0.00 C ATOM 305 O GLU A 583 3.050 -2.139 -2.494 1.00 0.00 O ATOM 306 CB GLU A 583 2.460 -0.156 -5.119 1.00 0.00 C ATOM 307 CG GLU A 583 3.721 0.662 -4.878 1.00 0.00 C ATOM 308 CD GLU A 583 4.942 0.076 -5.559 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.946 -0.002 -6.806 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.894 -0.306 -4.846 1.00 0.00 O ATOM 0 H GLU A 583 1.372 -1.967 -6.429 1.00 0.00 H new ATOM 0 HA GLU A 583 3.679 -1.904 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.166 -0.060 -6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.647 0.256 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.563 1.679 -5.238 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.906 0.729 -3.806 1.00 0.00 H new ATOM 317 N LEU A 584 0.931 -1.761 -3.085 1.00 0.00 N ATOM 318 CA LEU A 584 0.435 -1.958 -1.734 1.00 0.00 C ATOM 319 C LEU A 584 0.890 -3.298 -1.178 1.00 0.00 C ATOM 320 O LEU A 584 1.145 -3.420 0.015 1.00 0.00 O ATOM 321 CB LEU A 584 -1.091 -1.850 -1.691 1.00 0.00 C ATOM 322 CG LEU A 584 -1.679 -0.648 -2.437 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.846 -1.079 -3.314 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.119 0.427 -1.455 1.00 0.00 C ATOM 0 H LEU A 584 0.216 -1.541 -3.778 1.00 0.00 H new ATOM 0 HA LEU A 584 0.851 -1.169 -1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.516 -2.762 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.407 -1.801 -0.649 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.903 -0.231 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.250 -0.211 -3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.502 -1.812 -4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.624 -1.523 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.534 1.273 -2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.878 0.020 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.261 0.759 -0.871 1.00 0.00 H new ATOM 336 N GLN A 585 1.016 -4.298 -2.043 1.00 0.00 N ATOM 337 CA GLN A 585 1.469 -5.606 -1.603 1.00 0.00 C ATOM 338 C GLN A 585 2.907 -5.515 -1.108 1.00 0.00 C ATOM 339 O GLN A 585 3.216 -5.889 0.022 1.00 0.00 O ATOM 340 CB GLN A 585 1.369 -6.626 -2.742 1.00 0.00 C ATOM 341 CG GLN A 585 0.098 -6.504 -3.569 1.00 0.00 C ATOM 342 CD GLN A 585 -1.145 -6.324 -2.718 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.668 -7.283 -2.151 1.00 0.00 O ATOM 344 NE2 GLN A 585 -1.623 -5.089 -2.626 1.00 0.00 N ATOM 0 H GLN A 585 0.813 -4.227 -3.040 1.00 0.00 H new ATOM 0 HA GLN A 585 0.828 -5.939 -0.787 1.00 0.00 H new ATOM 0 HB2 GLN A 585 2.231 -6.508 -3.399 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.423 -7.631 -2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.193 -5.657 -4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.016 -7.396 -4.185 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.157 -4.324 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.457 -4.905 -2.068 1.00 0.00 H new ATOM 353 N ARG A 586 3.783 -5.014 -1.971 1.00 0.00 N ATOM 354 CA ARG A 586 5.190 -4.866 -1.639 1.00 0.00 C ATOM 355 C ARG A 586 5.439 -3.725 -0.650 1.00 0.00 C ATOM 356 O ARG A 586 6.257 -3.860 0.260 1.00 0.00 O ATOM 357 CB ARG A 586 6.014 -4.648 -2.902 1.00 0.00 C ATOM 358 CG ARG A 586 5.603 -3.425 -3.706 1.00 0.00 C ATOM 359 CD ARG A 586 5.915 -3.597 -5.185 1.00 0.00 C ATOM 360 NE ARG A 586 6.847 -2.581 -5.670 1.00 0.00 N ATOM 361 CZ ARG A 586 7.509 -2.673 -6.821 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.346 -3.731 -7.605 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.336 -1.704 -7.189 1.00 0.00 N ATOM 0 H ARG A 586 3.539 -4.702 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 586 5.501 -5.792 -1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 586 7.064 -4.552 -2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.930 -5.531 -3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.536 -3.246 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 586 6.122 -2.546 -3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.338 -4.587 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 586 4.990 -3.544 -5.759 1.00 0.00 H new ATOM 0 HE ARG A 586 6.999 -1.754 -5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 586 6.711 -4.479 -7.327 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.856 -3.796 -8.486 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.465 -0.888 -6.590 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.843 -1.774 -8.071 1.00 0.00 H new ATOM 377 N HIS A 587 4.745 -2.598 -0.829 1.00 0.00 N ATOM 378 CA HIS A 587 4.927 -1.458 0.061 1.00 0.00 C ATOM 379 C HIS A 587 4.469 -1.824 1.465 1.00 0.00 C ATOM 380 O HIS A 587 5.170 -1.564 2.443 1.00 0.00 O ATOM 381 CB HIS A 587 4.189 -0.220 -0.478 1.00 0.00 C ATOM 382 CG HIS A 587 3.369 0.515 0.538 1.00 0.00 C ATOM 383 ND1 HIS A 587 2.115 0.266 0.978 1.00 0.00 N flip ATOM 384 CD2 HIS A 587 3.796 1.638 1.211 1.00 0.00 C flip ATOM 385 CE1 HIS A 587 1.759 1.231 1.923 1.00 0.00 C flip ATOM 386 NE2 HIS A 587 2.806 2.030 2.025 1.00 0.00 N flip ATOM 0 H HIS A 587 4.062 -2.455 -1.573 1.00 0.00 H new ATOM 0 HA HIS A 587 5.986 -1.203 0.106 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.922 0.468 -0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.537 -0.530 -1.295 1.00 0.00 H new ATOM 0 HD2 HIS A 587 4.758 2.118 1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 587 0.824 1.308 2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 587 2.855 2.840 2.643 1.00 0.00 H new ATOM 394 N LYS A 588 3.308 -2.463 1.560 1.00 0.00 N ATOM 395 CA LYS A 588 2.801 -2.893 2.852 1.00 0.00 C ATOM 396 C LYS A 588 3.719 -3.974 3.410 1.00 0.00 C ATOM 397 O LYS A 588 3.904 -4.098 4.621 1.00 0.00 O ATOM 398 CB LYS A 588 1.369 -3.426 2.736 1.00 0.00 C ATOM 399 CG LYS A 588 1.275 -4.877 2.284 1.00 0.00 C ATOM 400 CD LYS A 588 -0.169 -5.307 2.083 1.00 0.00 C ATOM 401 CE LYS A 588 -0.771 -5.854 3.368 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.101 -6.481 3.136 1.00 0.00 N ATOM 0 H LYS A 588 2.709 -2.691 0.767 1.00 0.00 H new ATOM 0 HA LYS A 588 2.782 -2.036 3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.877 -3.327 3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.817 -2.802 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.827 -5.005 1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.747 -5.521 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.758 -4.458 1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.218 -6.068 1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.094 -6.590 3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.872 -5.047 4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.477 -6.841 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.755 -5.773 2.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.001 -7.268 2.463 1.00 0.00 H new ATOM 416 N ARG A 589 4.293 -4.751 2.492 1.00 0.00 N ATOM 417 CA ARG A 589 5.205 -5.836 2.837 1.00 0.00 C ATOM 418 C ARG A 589 6.239 -5.383 3.862 1.00 0.00 C ATOM 419 O ARG A 589 6.732 -6.181 4.658 1.00 0.00 O ATOM 420 CB ARG A 589 5.912 -6.345 1.580 1.00 0.00 C ATOM 421 CG ARG A 589 5.942 -7.861 1.471 1.00 0.00 C ATOM 422 CD ARG A 589 4.609 -8.411 0.991 1.00 0.00 C ATOM 423 NE ARG A 589 4.596 -9.871 0.967 1.00 0.00 N ATOM 424 CZ ARG A 589 5.268 -10.604 0.081 1.00 0.00 C ATOM 425 NH1 ARG A 589 6.005 -10.018 -0.854 1.00 0.00 N ATOM 426 NH2 ARG A 589 5.202 -11.928 0.131 1.00 0.00 N ATOM 0 H ARG A 589 4.138 -4.644 1.490 1.00 0.00 H new ATOM 0 HA ARG A 589 4.618 -6.642 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.413 -5.936 0.702 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.935 -5.968 1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.731 -8.162 0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.186 -8.292 2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 589 3.813 -8.052 1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 589 4.398 -8.030 -0.008 1.00 0.00 H new ATOM 0 HE ARG A 589 4.040 -10.358 1.670 1.00 0.00 H new ATOM 0 HH11 ARG A 589 6.059 -9.000 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 589 6.517 -10.585 -1.530 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.637 -12.384 0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 589 5.716 -12.490 -0.547 1.00 0.00 H new ATOM 440 N THR A 590 6.563 -4.095 3.832 1.00 0.00 N ATOM 441 CA THR A 590 7.541 -3.534 4.758 1.00 0.00 C ATOM 442 C THR A 590 6.991 -2.282 5.429 1.00 0.00 C ATOM 443 O THR A 590 7.680 -1.268 5.540 1.00 0.00 O ATOM 444 CB THR A 590 8.842 -3.207 4.023 1.00 0.00 C ATOM 445 OG1 THR A 590 9.755 -2.554 4.886 1.00 0.00 O ATOM 446 CG2 THR A 590 8.639 -2.320 2.813 1.00 0.00 C ATOM 0 H THR A 590 6.164 -3.421 3.179 1.00 0.00 H new ATOM 0 HA THR A 590 7.747 -4.277 5.528 1.00 0.00 H new ATOM 0 HB THR A 590 9.234 -4.167 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.359 -1.718 5.210 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.601 -2.127 2.338 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.978 -2.818 2.104 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.192 -1.376 3.125 1.00 0.00 H new ATOM 454 N HIS A 591 5.739 -2.358 5.867 1.00 0.00 N ATOM 455 CA HIS A 591 5.090 -1.227 6.517 1.00 0.00 C ATOM 456 C HIS A 591 3.729 -1.641 7.092 1.00 0.00 C ATOM 457 O HIS A 591 2.819 -0.827 7.227 1.00 0.00 O ATOM 458 CB HIS A 591 4.968 -0.076 5.501 1.00 0.00 C ATOM 459 CG HIS A 591 3.751 0.787 5.639 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.506 1.615 6.711 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.711 0.957 4.789 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.348 2.251 6.481 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.827 1.889 5.323 1.00 0.00 N ATOM 0 H HIS A 591 5.155 -3.190 5.784 1.00 0.00 H new ATOM 0 HA HIS A 591 5.690 -0.883 7.359 1.00 0.00 H new ATOM 0 HB2 HIS A 591 5.851 0.557 5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 591 4.978 -0.500 4.497 1.00 0.00 H new ATOM 0 HD2 HIS A 591 2.587 0.449 3.844 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.900 2.966 7.155 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.958 2.223 4.907 1.00 0.00 H new