USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 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 -153:sc= -0.348 USER MOD Set 1.2: A 574 CYS SG : rot 70:sc= -0.127 USER MOD Set 1.3: A 587 HIS : no HE2:sc= -5.27 X(o=-10,f=-9.8) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -4.39 K(o=-10,f=-20!) USER MOD Single : A 568 MET CE :methyl 160:sc= -0.429 (180deg=-1.21) USER MOD Single : A 570 THR OG1 : rot 54:sc= 0.331 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 -76:sc= 1.11 USER MOD Single : A 585 GLN :FLIP amide:sc= -1.93 F(o=-3.3!,f=-1.9) USER MOD Single : A 588 LYS NZ :NH3+ -175:sc= -0.432 (180deg=-0.443) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.00378 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -6.741 4.659 -9.033 1.00 0.00 N ATOM 28 CA PRO A 566 -7.583 4.375 -7.865 1.00 0.00 C ATOM 29 C PRO A 566 -6.966 3.327 -6.943 1.00 0.00 C ATOM 30 O PRO A 566 -7.531 2.252 -6.740 1.00 0.00 O ATOM 31 CB PRO A 566 -8.882 3.852 -8.480 1.00 0.00 C ATOM 32 CG PRO A 566 -8.477 3.286 -9.795 1.00 0.00 C ATOM 33 CD PRO A 566 -7.336 4.137 -10.281 1.00 0.00 C ATOM 0 HA PRO A 566 -7.719 5.256 -7.238 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.342 3.093 -7.847 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.613 4.652 -8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.171 2.245 -9.694 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.307 3.307 -10.501 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.616 3.554 -10.856 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.683 4.943 -10.928 1.00 0.00 H new ATOM 41 N PHE A 567 -5.806 3.652 -6.381 1.00 0.00 N ATOM 42 CA PHE A 567 -5.114 2.743 -5.474 1.00 0.00 C ATOM 43 C PHE A 567 -4.737 3.458 -4.181 1.00 0.00 C ATOM 44 O PHE A 567 -3.875 4.337 -4.175 1.00 0.00 O ATOM 45 CB PHE A 567 -3.858 2.177 -6.139 1.00 0.00 C ATOM 46 CG PHE A 567 -4.141 1.379 -7.380 1.00 0.00 C ATOM 47 CD1 PHE A 567 -4.619 0.082 -7.292 1.00 0.00 C ATOM 48 CD2 PHE A 567 -3.925 1.927 -8.634 1.00 0.00 C ATOM 49 CE1 PHE A 567 -4.878 -0.655 -8.432 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.181 1.194 -9.778 1.00 0.00 C ATOM 51 CZ PHE A 567 -4.658 -0.098 -9.677 1.00 0.00 C ATOM 0 H PHE A 567 -5.325 4.538 -6.538 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.790 1.921 -5.237 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.189 3.000 -6.391 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.332 1.545 -5.423 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.791 -0.359 -6.321 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.553 2.937 -8.719 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.252 -1.665 -8.350 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.008 1.632 -10.750 1.00 0.00 H new ATOM 0 HZ PHE A 567 -4.859 -0.672 -10.570 1.00 0.00 H new ATOM 61 N MET A 568 -5.388 3.078 -3.088 1.00 0.00 N ATOM 62 CA MET A 568 -5.120 3.687 -1.791 1.00 0.00 C ATOM 63 C MET A 568 -4.954 2.625 -0.711 1.00 0.00 C ATOM 64 O MET A 568 -5.818 1.765 -0.536 1.00 0.00 O ATOM 65 CB MET A 568 -6.255 4.640 -1.408 1.00 0.00 C ATOM 66 CG MET A 568 -5.773 5.941 -0.787 1.00 0.00 C ATOM 67 SD MET A 568 -7.128 7.056 -0.372 1.00 0.00 S ATOM 68 CE MET A 568 -8.280 5.918 0.394 1.00 0.00 C ATOM 0 H MET A 568 -6.104 2.352 -3.074 1.00 0.00 H new ATOM 0 HA MET A 568 -4.189 4.248 -1.870 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.843 4.867 -2.297 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.920 4.136 -0.706 1.00 0.00 H new ATOM 0 HG2 MET A 568 -5.201 5.719 0.114 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.096 6.441 -1.479 1.00 0.00 H new ATOM 0 HE1 MET A 568 -8.986 6.475 1.010 1.00 0.00 H new ATOM 0 HE2 MET A 568 -8.823 5.374 -0.379 1.00 0.00 H new ATOM 0 HE3 MET A 568 -7.733 5.212 1.018 1.00 0.00 H new ATOM 78 N CYS A 569 -3.844 2.692 0.017 1.00 0.00 N ATOM 79 CA CYS A 569 -3.580 1.737 1.083 1.00 0.00 C ATOM 80 C CYS A 569 -4.651 1.845 2.167 1.00 0.00 C ATOM 81 O CYS A 569 -5.178 2.928 2.423 1.00 0.00 O ATOM 82 CB CYS A 569 -2.180 1.964 1.670 1.00 0.00 C ATOM 83 SG CYS A 569 -2.070 3.326 2.855 1.00 0.00 S ATOM 0 H CYS A 569 -3.117 3.395 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.614 0.729 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.853 1.047 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.484 2.154 0.853 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.861 3.805 2.855 1.00 0.00 H new ATOM 88 N THR A 570 -4.979 0.720 2.788 1.00 0.00 N ATOM 89 CA THR A 570 -6.000 0.694 3.830 1.00 0.00 C ATOM 90 C THR A 570 -5.502 1.330 5.125 1.00 0.00 C ATOM 91 O THR A 570 -6.299 1.735 5.971 1.00 0.00 O ATOM 92 CB THR A 570 -6.451 -0.743 4.089 1.00 0.00 C ATOM 93 OG1 THR A 570 -5.337 -1.579 4.347 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.218 -1.342 2.930 1.00 0.00 C ATOM 0 H THR A 570 -4.554 -0.186 2.590 1.00 0.00 H new ATOM 0 HA THR A 570 -6.848 1.281 3.477 1.00 0.00 H new ATOM 0 HB THR A 570 -7.111 -0.691 4.955 1.00 0.00 H new ATOM 0 HG1 THR A 570 -4.806 -1.200 5.078 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.510 -2.363 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.110 -0.746 2.737 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.587 -1.349 2.041 1.00 0.00 H new ATOM 102 N TRP A 571 -4.184 1.416 5.281 1.00 0.00 N ATOM 103 CA TRP A 571 -3.597 2.005 6.480 1.00 0.00 C ATOM 104 C TRP A 571 -4.106 3.427 6.694 1.00 0.00 C ATOM 105 O TRP A 571 -4.475 4.114 5.742 1.00 0.00 O ATOM 106 CB TRP A 571 -2.071 1.996 6.382 1.00 0.00 C ATOM 107 CG TRP A 571 -1.453 0.772 6.983 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.536 0.728 7.994 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.709 -0.588 6.613 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.207 -0.576 8.275 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.913 -1.402 7.440 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.533 -1.198 5.662 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.920 -2.791 7.345 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.538 -2.575 5.569 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.737 -3.357 6.406 1.00 0.00 C ATOM 0 H TRP A 571 -3.505 1.087 4.595 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.898 1.404 7.338 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.779 2.066 5.334 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.675 2.879 6.883 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.129 1.592 8.499 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.455 -0.880 8.989 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.155 -0.602 5.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.303 -3.399 7.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.171 -3.056 4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.764 -4.432 6.309 1.00 0.00 H new ATOM 126 N SER A 572 -4.135 3.859 7.952 1.00 0.00 N ATOM 127 CA SER A 572 -4.614 5.195 8.290 1.00 0.00 C ATOM 128 C SER A 572 -3.458 6.157 8.553 1.00 0.00 C ATOM 129 O SER A 572 -3.562 7.352 8.276 1.00 0.00 O ATOM 130 CB SER A 572 -5.528 5.134 9.516 1.00 0.00 C ATOM 131 OG SER A 572 -6.891 5.065 9.133 1.00 0.00 O ATOM 0 H SER A 572 -3.833 3.304 8.753 1.00 0.00 H new ATOM 0 HA SER A 572 -5.177 5.570 7.435 1.00 0.00 H new ATOM 0 HB2 SER A 572 -5.273 4.264 10.121 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.366 6.014 10.138 1.00 0.00 H new ATOM 0 HG SER A 572 -7.454 5.025 9.934 1.00 0.00 H new ATOM 137 N TYR A 573 -2.360 5.636 9.093 1.00 0.00 N ATOM 138 CA TYR A 573 -1.197 6.465 9.392 1.00 0.00 C ATOM 139 C TYR A 573 -0.180 6.430 8.254 1.00 0.00 C ATOM 140 O TYR A 573 1.014 6.636 8.471 1.00 0.00 O ATOM 141 CB TYR A 573 -0.540 6.015 10.699 1.00 0.00 C ATOM 142 CG TYR A 573 0.080 4.637 10.632 1.00 0.00 C ATOM 143 CD1 TYR A 573 -0.659 3.505 10.954 1.00 0.00 C ATOM 144 CD2 TYR A 573 1.406 4.468 10.252 1.00 0.00 C ATOM 145 CE1 TYR A 573 -0.095 2.245 10.899 1.00 0.00 C ATOM 146 CE2 TYR A 573 1.977 3.211 10.193 1.00 0.00 C ATOM 147 CZ TYR A 573 1.223 2.103 10.517 1.00 0.00 C ATOM 148 OH TYR A 573 1.791 0.849 10.461 1.00 0.00 O ATOM 0 H TYR A 573 -2.251 4.650 9.331 1.00 0.00 H new ATOM 0 HA TYR A 573 -1.543 7.492 9.504 1.00 0.00 H new ATOM 0 HB2 TYR A 573 0.230 6.736 10.974 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.287 6.028 11.493 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -1.691 3.612 11.252 1.00 0.00 H new ATOM 0 HD2 TYR A 573 2.000 5.334 9.999 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.683 1.376 11.154 1.00 0.00 H new ATOM 0 HE2 TYR A 573 3.009 3.097 9.895 1.00 0.00 H new ATOM 0 HH TYR A 573 2.725 0.925 10.173 1.00 0.00 H new ATOM 158 N CYS A 574 -0.659 6.177 7.040 1.00 0.00 N ATOM 159 CA CYS A 574 0.211 6.125 5.871 1.00 0.00 C ATOM 160 C CYS A 574 0.107 7.416 5.066 1.00 0.00 C ATOM 161 O CYS A 574 1.118 8.031 4.726 1.00 0.00 O ATOM 162 CB CYS A 574 -0.156 4.931 4.989 1.00 0.00 C ATOM 163 SG CYS A 574 0.872 4.761 3.510 1.00 0.00 S ATOM 0 H CYS A 574 -1.644 6.005 6.841 1.00 0.00 H new ATOM 0 HA CYS A 574 1.239 6.010 6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.077 4.019 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.199 5.025 4.685 1.00 0.00 H new ATOM 0 HG CYS A 574 2.073 4.401 3.855 1.00 0.00 H new ATOM 168 N GLY A 575 -1.124 7.821 4.767 1.00 0.00 N ATOM 169 CA GLY A 575 -1.346 9.037 4.006 1.00 0.00 C ATOM 170 C GLY A 575 -0.548 9.077 2.717 1.00 0.00 C ATOM 171 O GLY A 575 0.170 10.041 2.454 1.00 0.00 O ATOM 0 H GLY A 575 -1.974 7.327 5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.407 9.126 3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.080 9.898 4.619 1.00 0.00 H new ATOM 175 N LYS A 576 -0.673 8.028 1.910 1.00 0.00 N ATOM 176 CA LYS A 576 0.040 7.951 0.647 1.00 0.00 C ATOM 177 C LYS A 576 -0.788 7.223 -0.406 1.00 0.00 C ATOM 178 O LYS A 576 -1.292 6.126 -0.165 1.00 0.00 O ATOM 179 CB LYS A 576 1.384 7.244 0.834 1.00 0.00 C ATOM 180 CG LYS A 576 2.396 8.055 1.628 1.00 0.00 C ATOM 181 CD LYS A 576 3.440 7.162 2.281 1.00 0.00 C ATOM 182 CE LYS A 576 4.821 7.387 1.685 1.00 0.00 C ATOM 183 NZ LYS A 576 5.594 8.408 2.445 1.00 0.00 N ATOM 0 H LYS A 576 -1.263 7.221 2.112 1.00 0.00 H new ATOM 0 HA LYS A 576 0.219 8.969 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.217 6.293 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.803 7.015 -0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.889 8.769 0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 576 1.879 8.633 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.469 7.359 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.155 6.117 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.371 6.446 1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.721 7.705 0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.529 8.532 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.082 9.313 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.712 8.093 3.429 1.00 0.00 H new ATOM 197 N ARG A 577 -0.919 7.838 -1.576 1.00 0.00 N ATOM 198 CA ARG A 577 -1.682 7.247 -2.669 1.00 0.00 C ATOM 199 C ARG A 577 -0.784 6.372 -3.536 1.00 0.00 C ATOM 200 O ARG A 577 0.441 6.464 -3.466 1.00 0.00 O ATOM 201 CB ARG A 577 -2.331 8.340 -3.520 1.00 0.00 C ATOM 202 CG ARG A 577 -3.728 8.720 -3.055 1.00 0.00 C ATOM 203 CD ARG A 577 -3.861 10.221 -2.849 1.00 0.00 C ATOM 204 NE ARG A 577 -5.173 10.588 -2.323 1.00 0.00 N ATOM 205 CZ ARG A 577 -5.563 10.352 -1.073 1.00 0.00 C ATOM 206 NH1 ARG A 577 -4.746 9.749 -0.218 1.00 0.00 N ATOM 207 NH2 ARG A 577 -6.774 10.720 -0.676 1.00 0.00 N ATOM 0 H ARG A 577 -0.507 8.746 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.467 6.624 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.697 9.227 -3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.380 8.002 -4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.460 8.387 -3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.955 8.203 -2.123 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.087 10.562 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.694 10.733 -3.797 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.829 11.053 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -3.814 9.464 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -5.050 9.571 0.739 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -7.406 11.184 -1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -7.073 10.539 0.282 1.00 0.00 H new ATOM 221 N PHE A 578 -1.398 5.517 -4.347 1.00 0.00 N ATOM 222 CA PHE A 578 -0.645 4.623 -5.216 1.00 0.00 C ATOM 223 C PHE A 578 -1.237 4.587 -6.620 1.00 0.00 C ATOM 224 O PHE A 578 -2.374 5.004 -6.839 1.00 0.00 O ATOM 225 CB PHE A 578 -0.619 3.214 -4.626 1.00 0.00 C ATOM 226 CG PHE A 578 0.216 3.103 -3.384 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.250 3.590 -2.173 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.468 2.514 -3.428 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.519 3.491 -1.029 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.241 2.411 -2.288 1.00 0.00 C ATOM 231 CZ PHE A 578 1.766 2.900 -1.087 1.00 0.00 C ATOM 0 H PHE A 578 -2.411 5.425 -4.420 1.00 0.00 H new ATOM 0 HA PHE A 578 0.374 5.004 -5.287 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.639 2.905 -4.398 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.236 2.521 -5.375 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.225 4.052 -2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.845 2.131 -4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 578 0.146 3.875 -0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.216 1.949 -2.336 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.369 2.820 -0.194 1.00 0.00 H new ATOM 241 N THR A 579 -0.454 4.083 -7.568 1.00 0.00 N ATOM 242 CA THR A 579 -0.892 3.985 -8.954 1.00 0.00 C ATOM 243 C THR A 579 -1.036 2.526 -9.385 1.00 0.00 C ATOM 244 O THR A 579 -1.658 2.232 -10.406 1.00 0.00 O ATOM 245 CB THR A 579 0.094 4.705 -9.875 1.00 0.00 C ATOM 246 OG1 THR A 579 0.318 6.031 -9.431 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.372 4.774 -11.313 1.00 0.00 C ATOM 0 H THR A 579 0.490 3.735 -7.400 1.00 0.00 H new ATOM 0 HA THR A 579 -1.869 4.463 -9.031 1.00 0.00 H new ATOM 0 HB THR A 579 1.010 4.116 -9.835 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.953 6.474 -10.032 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.373 5.297 -11.912 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.506 3.764 -11.701 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.319 5.311 -11.363 1.00 0.00 H new ATOM 255 N ARG A 580 -0.460 1.612 -8.605 1.00 0.00 N ATOM 256 CA ARG A 580 -0.533 0.191 -8.917 1.00 0.00 C ATOM 257 C ARG A 580 -1.005 -0.604 -7.705 1.00 0.00 C ATOM 258 O ARG A 580 -0.565 -0.360 -6.581 1.00 0.00 O ATOM 259 CB ARG A 580 0.832 -0.323 -9.379 1.00 0.00 C ATOM 260 CG ARG A 580 1.231 0.167 -10.762 1.00 0.00 C ATOM 261 CD ARG A 580 0.815 -0.817 -11.845 1.00 0.00 C ATOM 262 NE ARG A 580 1.916 -1.131 -12.751 1.00 0.00 N ATOM 263 CZ ARG A 580 1.753 -1.669 -13.958 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.537 -1.954 -14.406 1.00 0.00 N ATOM 265 NH2 ARG A 580 2.809 -1.922 -14.719 1.00 0.00 N ATOM 0 H ARG A 580 0.060 1.832 -7.756 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.254 0.056 -9.723 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.590 -0.012 -8.660 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.820 -1.413 -9.378 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.769 1.136 -10.953 1.00 0.00 H new ATOM 0 HG3 ARG A 580 2.310 0.315 -10.799 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.454 -1.735 -11.381 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.015 -0.400 -12.415 1.00 0.00 H new ATOM 0 HE ARG A 580 2.866 -0.926 -12.441 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.279 -1.761 -13.825 1.00 0.00 H new ATOM 0 HH12 ARG A 580 0.418 -2.366 -15.331 1.00 0.00 H new ATOM 0 HH21 ARG A 580 3.746 -1.704 -14.380 1.00 0.00 H new ATOM 0 HH22 ARG A 580 2.684 -2.334 -15.644 1.00 0.00 H new ATOM 279 N SER A 581 -1.901 -1.556 -7.939 1.00 0.00 N ATOM 280 CA SER A 581 -2.430 -2.386 -6.864 1.00 0.00 C ATOM 281 C SER A 581 -1.321 -3.212 -6.222 1.00 0.00 C ATOM 282 O SER A 581 -1.243 -3.320 -4.998 1.00 0.00 O ATOM 283 CB SER A 581 -3.531 -3.308 -7.394 1.00 0.00 C ATOM 284 OG SER A 581 -3.537 -3.335 -8.811 1.00 0.00 O ATOM 0 H SER A 581 -2.276 -1.772 -8.863 1.00 0.00 H new ATOM 0 HA SER A 581 -2.855 -1.728 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.381 -4.317 -7.009 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.501 -2.968 -7.030 1.00 0.00 H new ATOM 0 HG SER A 581 -3.940 -2.509 -9.152 1.00 0.00 H new ATOM 290 N ASP A 582 -0.465 -3.794 -7.058 1.00 0.00 N ATOM 291 CA ASP A 582 0.642 -4.617 -6.579 1.00 0.00 C ATOM 292 C ASP A 582 1.475 -3.872 -5.543 1.00 0.00 C ATOM 293 O ASP A 582 1.973 -4.469 -4.590 1.00 0.00 O ATOM 294 CB ASP A 582 1.527 -5.046 -7.752 1.00 0.00 C ATOM 295 CG ASP A 582 1.713 -6.549 -7.818 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.298 -7.117 -6.871 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.276 -7.159 -8.816 1.00 0.00 O ATOM 0 H ASP A 582 -0.517 -3.710 -8.073 1.00 0.00 H new ATOM 0 HA ASP A 582 0.221 -5.503 -6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.084 -4.696 -8.684 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.501 -4.566 -7.663 1.00 0.00 H new ATOM 302 N GLU A 583 1.621 -2.565 -5.731 1.00 0.00 N ATOM 303 CA GLU A 583 2.393 -1.748 -4.803 1.00 0.00 C ATOM 304 C GLU A 583 1.876 -1.899 -3.391 1.00 0.00 C ATOM 305 O GLU A 583 2.623 -2.235 -2.480 1.00 0.00 O ATOM 306 CB GLU A 583 2.326 -0.278 -5.202 1.00 0.00 C ATOM 307 CG GLU A 583 3.593 0.496 -4.876 1.00 0.00 C ATOM 308 CD GLU A 583 4.832 -0.128 -5.487 1.00 0.00 C ATOM 309 OE1 GLU A 583 5.417 -1.031 -4.852 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.217 0.285 -6.601 1.00 0.00 O ATOM 0 H GLU A 583 1.217 -2.051 -6.514 1.00 0.00 H new ATOM 0 HA GLU A 583 3.427 -2.091 -4.844 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.132 -0.209 -6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.483 0.190 -4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.491 1.520 -5.236 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.713 0.549 -3.794 1.00 0.00 H new ATOM 317 N LEU A 584 0.595 -1.643 -3.217 1.00 0.00 N ATOM 318 CA LEU A 584 -0.020 -1.739 -1.906 1.00 0.00 C ATOM 319 C LEU A 584 0.194 -3.112 -1.290 1.00 0.00 C ATOM 320 O LEU A 584 0.446 -3.224 -0.094 1.00 0.00 O ATOM 321 CB LEU A 584 -1.513 -1.431 -1.993 1.00 0.00 C ATOM 322 CG LEU A 584 -1.861 -0.079 -2.618 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.279 -0.094 -3.166 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.692 1.035 -1.596 1.00 0.00 C ATOM 0 H LEU A 584 -0.041 -1.367 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 584 0.459 -1.002 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.997 -2.217 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.935 -1.469 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.177 0.107 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.509 0.876 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.366 -0.869 -3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.980 -0.300 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -1.943 1.991 -2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.353 0.855 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.658 1.059 -1.251 1.00 0.00 H new ATOM 336 N GLN A 585 0.110 -4.156 -2.102 1.00 0.00 N ATOM 337 CA GLN A 585 0.310 -5.506 -1.601 1.00 0.00 C ATOM 338 C GLN A 585 1.672 -5.612 -0.932 1.00 0.00 C ATOM 339 O GLN A 585 1.782 -5.996 0.233 1.00 0.00 O ATOM 340 CB GLN A 585 0.199 -6.523 -2.739 1.00 0.00 C ATOM 341 CG GLN A 585 -1.184 -7.140 -2.867 1.00 0.00 C ATOM 342 CD GLN A 585 -1.774 -6.974 -4.254 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.639 -5.778 -4.816 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.344 -7.909 -4.815 1.00 0.00 N flip ATOM 0 H GLN A 585 -0.093 -4.095 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.465 -5.726 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.459 -6.035 -3.678 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.929 -7.317 -2.579 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.127 -8.201 -2.626 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.851 -6.682 -2.136 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.425 -8.811 -4.347 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.735 -7.782 -5.748 1.00 0.00 H new ATOM 353 N ARG A 586 2.706 -5.263 -1.683 1.00 0.00 N ATOM 354 CA ARG A 586 4.069 -5.306 -1.183 1.00 0.00 C ATOM 355 C ARG A 586 4.352 -4.189 -0.180 1.00 0.00 C ATOM 356 O ARG A 586 4.947 -4.430 0.869 1.00 0.00 O ATOM 357 CB ARG A 586 5.064 -5.219 -2.331 1.00 0.00 C ATOM 358 CG ARG A 586 4.658 -6.018 -3.559 1.00 0.00 C ATOM 359 CD ARG A 586 5.768 -6.042 -4.598 1.00 0.00 C ATOM 360 NE ARG A 586 5.734 -7.257 -5.408 1.00 0.00 N ATOM 361 CZ ARG A 586 6.322 -7.372 -6.596 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.989 -6.350 -7.117 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.243 -8.514 -7.267 1.00 0.00 N ATOM 0 H ARG A 586 2.624 -4.945 -2.649 1.00 0.00 H new ATOM 0 HA ARG A 586 4.185 -6.259 -0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.187 -4.174 -2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.035 -5.572 -1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.410 -7.038 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.758 -5.585 -3.996 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.676 -5.171 -5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.734 -5.966 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 586 5.230 -8.065 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.053 -5.469 -6.606 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.437 -6.445 -8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.732 -9.303 -6.872 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.694 -8.603 -8.178 1.00 0.00 H new ATOM 377 N HIS A 587 3.937 -2.961 -0.504 1.00 0.00 N ATOM 378 CA HIS A 587 4.175 -1.835 0.390 1.00 0.00 C ATOM 379 C HIS A 587 3.487 -2.089 1.722 1.00 0.00 C ATOM 380 O HIS A 587 4.111 -2.001 2.779 1.00 0.00 O ATOM 381 CB HIS A 587 3.704 -0.518 -0.248 1.00 0.00 C ATOM 382 CG HIS A 587 2.872 0.340 0.652 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.371 1.367 1.419 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.544 0.295 0.898 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.348 1.905 2.098 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.213 1.292 1.816 1.00 0.00 N ATOM 0 H HIS A 587 3.443 -2.728 -1.365 1.00 0.00 H new ATOM 0 HA HIS A 587 5.246 -1.739 0.567 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.578 0.050 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.129 -0.748 -1.145 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.345 1.666 1.463 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.849 -0.402 0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.440 2.732 2.786 1.00 0.00 H new ATOM 394 N LYS A 588 2.206 -2.443 1.666 1.00 0.00 N ATOM 395 CA LYS A 588 1.470 -2.750 2.880 1.00 0.00 C ATOM 396 C LYS A 588 2.136 -3.933 3.576 1.00 0.00 C ATOM 397 O LYS A 588 2.079 -4.069 4.798 1.00 0.00 O ATOM 398 CB LYS A 588 0.004 -3.074 2.579 1.00 0.00 C ATOM 399 CG LYS A 588 -0.804 -1.872 2.118 1.00 0.00 C ATOM 400 CD LYS A 588 -2.271 -2.005 2.500 1.00 0.00 C ATOM 401 CE LYS A 588 -3.174 -1.958 1.278 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.046 -3.185 0.446 1.00 0.00 N ATOM 0 H LYS A 588 1.666 -2.523 0.804 1.00 0.00 H new ATOM 0 HA LYS A 588 1.486 -1.875 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.038 -3.846 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.458 -3.490 3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.393 -0.965 2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -0.717 -1.767 1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -2.425 -2.944 3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.543 -1.202 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -4.210 -1.842 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.925 -1.084 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -3.612 -3.078 -0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.048 -3.329 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.388 -4.007 0.984 1.00 0.00 H new ATOM 416 N ARG A 589 2.777 -4.783 2.769 1.00 0.00 N ATOM 417 CA ARG A 589 3.474 -5.959 3.272 1.00 0.00 C ATOM 418 C ARG A 589 4.500 -5.575 4.334 1.00 0.00 C ATOM 419 O ARG A 589 4.773 -6.343 5.256 1.00 0.00 O ATOM 420 CB ARG A 589 4.167 -6.694 2.123 1.00 0.00 C ATOM 421 CG ARG A 589 3.971 -8.201 2.159 1.00 0.00 C ATOM 422 CD ARG A 589 2.689 -8.612 1.452 1.00 0.00 C ATOM 423 NE ARG A 589 2.111 -9.825 2.026 1.00 0.00 N ATOM 424 CZ ARG A 589 1.112 -10.505 1.470 1.00 0.00 C ATOM 425 NH1 ARG A 589 0.577 -10.097 0.325 1.00 0.00 N ATOM 426 NH2 ARG A 589 0.645 -11.598 2.059 1.00 0.00 N ATOM 0 H ARG A 589 2.825 -4.672 1.756 1.00 0.00 H new ATOM 0 HA ARG A 589 2.736 -6.619 3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 589 3.789 -6.309 1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.234 -6.474 2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 589 4.822 -8.691 1.686 1.00 0.00 H new ATOM 0 HG3 ARG A 589 3.942 -8.541 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 589 1.964 -7.800 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.895 -8.774 0.394 1.00 0.00 H new ATOM 0 HE ARG A 589 2.496 -10.171 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 589 0.932 -9.258 -0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 589 -0.189 -10.623 -0.096 1.00 0.00 H new ATOM 0 HH21 ARG A 589 1.052 -11.917 2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 589 -0.121 -12.119 1.633 1.00 0.00 H new ATOM 440 N THR A 590 5.069 -4.380 4.193 1.00 0.00 N ATOM 441 CA THR A 590 6.069 -3.893 5.136 1.00 0.00 C ATOM 442 C THR A 590 5.536 -2.722 5.962 1.00 0.00 C ATOM 443 O THR A 590 6.290 -2.073 6.687 1.00 0.00 O ATOM 444 CB THR A 590 7.335 -3.469 4.388 1.00 0.00 C ATOM 445 OG1 THR A 590 7.071 -3.303 3.006 1.00 0.00 O ATOM 446 CG2 THR A 590 8.470 -4.460 4.521 1.00 0.00 C ATOM 0 H THR A 590 4.854 -3.732 3.435 1.00 0.00 H new ATOM 0 HA THR A 590 6.307 -4.708 5.820 1.00 0.00 H new ATOM 0 HB THR A 590 7.639 -2.529 4.848 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.893 -3.031 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.336 -4.098 3.967 1.00 0.00 H new ATOM 0 HG22 THR A 590 8.733 -4.573 5.573 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.160 -5.425 4.119 1.00 0.00 H new ATOM 454 N HIS A 591 4.238 -2.454 5.850 1.00 0.00 N ATOM 455 CA HIS A 591 3.619 -1.361 6.590 1.00 0.00 C ATOM 456 C HIS A 591 3.697 -1.608 8.094 1.00 0.00 C ATOM 457 O HIS A 591 4.117 -0.736 8.855 1.00 0.00 O ATOM 458 CB HIS A 591 2.160 -1.194 6.160 1.00 0.00 C ATOM 459 CG HIS A 591 1.818 0.196 5.726 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.346 1.332 6.298 1.00 0.00 N ATOM 461 CD2 HIS A 591 0.982 0.625 4.746 1.00 0.00 C ATOM 462 CE1 HIS A 591 1.826 2.391 5.664 1.00 0.00 C ATOM 463 NE2 HIS A 591 0.992 2.016 4.713 1.00 0.00 N ATOM 0 H HIS A 591 3.596 -2.978 5.255 1.00 0.00 H new ATOM 0 HA HIS A 591 4.165 -0.445 6.365 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.950 -1.883 5.342 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.511 -1.477 6.989 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.401 -0.012 4.095 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.059 3.419 5.901 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.464 2.621 4.084 1.00 0.00 H new