USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 546 GLN : amide:sc= -9.44! C(o=-10!,f=-21!) USER MOD Set 1.2: A 548 THR OG1 : rot 79:sc= -0.909! USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN : amide:sc= -5.12! C(o=-5.1!,f=-5.7!) USER MOD Single : A 535 HIS : no HE2:sc= -1.48 K(o=-1.5,f=-3) USER MOD Single : A 537 LYS NZ :NH3+ -142:sc= 0.0696 (180deg=0) USER MOD Single : A 542 MET CE :methyl -159:sc= -1.06 (180deg=-2.75) USER MOD Single : A 543 GLN :FLIP amide:sc= -1.18 F(o=-2.7!,f=-1.2) USER MOD Single : A 551 GLN :FLIP amide:sc= -0.134 F(o=-1.2,f=-0.13) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.014) USER MOD Single : A 561 GLN : amide:sc= -3.2! C(o=-3.2!,f=-6.7!) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ -133:sc= -4.7 (180deg=-9.32!) USER MOD Single : A 569 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 571 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.54) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 7.283 -9.884 -7.965 1.00 0.00 N ATOM 19 CA MET A 530 6.193 -8.929 -8.072 1.00 0.00 C ATOM 20 C MET A 530 6.676 -7.611 -8.680 1.00 0.00 C ATOM 21 O MET A 530 7.449 -6.883 -8.059 1.00 0.00 O ATOM 22 CB MET A 530 5.605 -8.666 -6.684 1.00 0.00 C ATOM 23 CG MET A 530 4.208 -9.276 -6.555 1.00 0.00 C ATOM 24 SD MET A 530 4.217 -10.567 -5.323 1.00 0.00 S ATOM 25 CE MET A 530 3.350 -11.850 -6.211 1.00 0.00 C ATOM 0 HA MET A 530 5.429 -9.351 -8.726 1.00 0.00 H new ATOM 0 HB2 MET A 530 6.261 -9.087 -5.922 1.00 0.00 H new ATOM 0 HB3 MET A 530 5.555 -7.592 -6.504 1.00 0.00 H new ATOM 0 HG2 MET A 530 3.489 -8.504 -6.280 1.00 0.00 H new ATOM 0 HG3 MET A 530 3.889 -9.681 -7.515 1.00 0.00 H new ATOM 0 HE1 MET A 530 3.267 -12.736 -5.581 1.00 0.00 H new ATOM 0 HE2 MET A 530 2.353 -11.499 -6.477 1.00 0.00 H new ATOM 0 HE3 MET A 530 3.900 -12.100 -7.118 1.00 0.00 H new ATOM 35 N THR A 531 6.201 -7.344 -9.888 1.00 0.00 N ATOM 36 CA THR A 531 6.575 -6.126 -10.587 1.00 0.00 C ATOM 37 C THR A 531 6.540 -4.931 -9.632 1.00 0.00 C ATOM 38 O THR A 531 6.012 -5.031 -8.525 1.00 0.00 O ATOM 39 CB THR A 531 5.645 -5.968 -11.791 1.00 0.00 C ATOM 40 OG1 THR A 531 4.364 -5.733 -11.213 1.00 0.00 O ATOM 41 CG2 THR A 531 5.468 -7.273 -12.570 1.00 0.00 C ATOM 0 H THR A 531 5.561 -7.950 -10.400 1.00 0.00 H new ATOM 0 HA THR A 531 7.600 -6.179 -10.954 1.00 0.00 H new ATOM 0 HB THR A 531 6.040 -5.199 -12.455 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.700 -5.617 -11.925 1.00 0.00 H new ATOM 0 HG21 THR A 531 4.799 -7.105 -13.414 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.437 -7.612 -12.937 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.042 -8.033 -11.915 1.00 0.00 H new ATOM 49 N PRO A 532 7.125 -3.799 -10.107 1.00 0.00 N ATOM 50 CA PRO A 532 7.167 -2.586 -9.307 1.00 0.00 C ATOM 51 C PRO A 532 5.797 -1.905 -9.273 1.00 0.00 C ATOM 52 O PRO A 532 5.565 -1.012 -8.460 1.00 0.00 O ATOM 53 CB PRO A 532 8.241 -1.726 -9.953 1.00 0.00 C ATOM 54 CG PRO A 532 8.435 -2.283 -11.354 1.00 0.00 C ATOM 55 CD PRO A 532 7.760 -3.644 -11.412 1.00 0.00 C ATOM 0 HA PRO A 532 7.406 -2.780 -8.261 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.936 -0.680 -9.987 1.00 0.00 H new ATOM 0 HB3 PRO A 532 9.170 -1.768 -9.384 1.00 0.00 H new ATOM 0 HG2 PRO A 532 8.003 -1.611 -12.095 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.496 -2.373 -11.585 1.00 0.00 H new ATOM 0 HD2 PRO A 532 7.026 -3.688 -12.217 1.00 0.00 H new ATOM 0 HD3 PRO A 532 8.484 -4.438 -11.597 1.00 0.00 H new ATOM 63 N GLN A 533 4.926 -2.354 -10.165 1.00 0.00 N ATOM 64 CA GLN A 533 3.586 -1.799 -10.247 1.00 0.00 C ATOM 65 C GLN A 533 2.760 -2.226 -9.032 1.00 0.00 C ATOM 66 O GLN A 533 1.996 -1.431 -8.485 1.00 0.00 O ATOM 67 CB GLN A 533 2.899 -2.214 -11.550 1.00 0.00 C ATOM 68 CG GLN A 533 1.378 -2.114 -11.423 1.00 0.00 C ATOM 69 CD GLN A 533 0.815 -3.296 -10.630 1.00 0.00 C ATOM 70 OE1 GLN A 533 0.090 -3.138 -9.662 1.00 0.00 O ATOM 71 NE2 GLN A 533 1.188 -4.485 -11.094 1.00 0.00 N ATOM 0 H GLN A 533 5.122 -3.096 -10.837 1.00 0.00 H new ATOM 0 HA GLN A 533 3.663 -0.712 -10.246 1.00 0.00 H new ATOM 0 HB2 GLN A 533 3.242 -1.577 -12.365 1.00 0.00 H new ATOM 0 HB3 GLN A 533 3.180 -3.236 -11.804 1.00 0.00 H new ATOM 0 HG2 GLN A 533 1.111 -1.180 -10.929 1.00 0.00 H new ATOM 0 HG3 GLN A 533 0.927 -2.089 -12.415 1.00 0.00 H new ATOM 0 HE21 GLN A 533 1.797 -4.546 -11.910 1.00 0.00 H new ATOM 0 HE22 GLN A 533 0.865 -5.336 -10.634 1.00 0.00 H new ATOM 80 N ASP A 534 2.940 -3.480 -8.644 1.00 0.00 N ATOM 81 CA ASP A 534 2.221 -4.022 -7.504 1.00 0.00 C ATOM 82 C ASP A 534 2.647 -3.277 -6.237 1.00 0.00 C ATOM 83 O ASP A 534 1.827 -3.025 -5.356 1.00 0.00 O ATOM 84 CB ASP A 534 2.537 -5.506 -7.309 1.00 0.00 C ATOM 85 CG ASP A 534 1.687 -6.214 -6.251 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.572 -6.646 -6.615 1.00 0.00 O ATOM 87 OD2 ASP A 534 2.172 -6.307 -5.103 1.00 0.00 O ATOM 0 H ASP A 534 3.574 -4.137 -9.099 1.00 0.00 H new ATOM 0 HA ASP A 534 1.154 -3.902 -7.690 1.00 0.00 H new ATOM 0 HB2 ASP A 534 2.405 -6.018 -8.262 1.00 0.00 H new ATOM 0 HB3 ASP A 534 3.588 -5.606 -7.036 1.00 0.00 H new ATOM 92 N HIS A 535 3.929 -2.946 -6.186 1.00 0.00 N ATOM 93 CA HIS A 535 4.474 -2.235 -5.042 1.00 0.00 C ATOM 94 C HIS A 535 3.912 -0.813 -5.007 1.00 0.00 C ATOM 95 O HIS A 535 3.834 -0.198 -3.944 1.00 0.00 O ATOM 96 CB HIS A 535 6.003 -2.269 -5.059 1.00 0.00 C ATOM 97 CG HIS A 535 6.587 -3.662 -5.074 1.00 0.00 C ATOM 98 ND1 HIS A 535 7.918 -3.920 -4.799 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.006 -4.869 -5.332 1.00 0.00 C ATOM 100 CE1 HIS A 535 8.119 -5.226 -4.891 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.933 -5.812 -5.222 1.00 0.00 N ATOM 0 H HIS A 535 4.606 -3.157 -6.919 1.00 0.00 H new ATOM 0 HA HIS A 535 4.169 -2.732 -4.121 1.00 0.00 H new ATOM 0 HB2 HIS A 535 6.358 -1.728 -5.936 1.00 0.00 H new ATOM 0 HB3 HIS A 535 6.378 -1.739 -4.184 1.00 0.00 H new ATOM 0 HD1 HIS A 535 8.625 -3.223 -4.565 1.00 0.00 H new ATOM 0 HD2 HIS A 535 4.968 -5.030 -5.583 1.00 0.00 H new ATOM 0 HE1 HIS A 535 9.057 -5.737 -4.732 1.00 0.00 H new ATOM 109 N GLU A 536 3.536 -0.330 -6.182 1.00 0.00 N ATOM 110 CA GLU A 536 2.984 1.009 -6.299 1.00 0.00 C ATOM 111 C GLU A 536 1.486 0.995 -5.987 1.00 0.00 C ATOM 112 O GLU A 536 0.807 2.009 -6.141 1.00 0.00 O ATOM 113 CB GLU A 536 3.250 1.592 -7.688 1.00 0.00 C ATOM 114 CG GLU A 536 3.167 3.119 -7.667 1.00 0.00 C ATOM 115 CD GLU A 536 3.837 3.722 -8.903 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.083 3.818 -8.883 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.089 4.074 -9.841 1.00 0.00 O ATOM 0 H GLU A 536 3.603 -0.842 -7.062 1.00 0.00 H new ATOM 0 HA GLU A 536 3.480 1.651 -5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.237 1.283 -8.033 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.525 1.195 -8.398 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.123 3.429 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 536 3.648 3.500 -6.766 1.00 0.00 H new ATOM 124 N LYS A 537 1.015 -0.166 -5.556 1.00 0.00 N ATOM 125 CA LYS A 537 -0.390 -0.325 -5.222 1.00 0.00 C ATOM 126 C LYS A 537 -0.733 0.576 -4.034 1.00 0.00 C ATOM 127 O LYS A 537 -1.888 0.959 -3.853 1.00 0.00 O ATOM 128 CB LYS A 537 -0.721 -1.801 -4.990 1.00 0.00 C ATOM 129 CG LYS A 537 -0.815 -2.557 -6.316 1.00 0.00 C ATOM 130 CD LYS A 537 -1.060 -4.049 -6.081 1.00 0.00 C ATOM 131 CE LYS A 537 -2.459 -4.455 -6.550 1.00 0.00 C ATOM 132 NZ LYS A 537 -2.609 -5.927 -6.516 1.00 0.00 N ATOM 0 H LYS A 537 1.581 -1.005 -5.430 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.018 -0.008 -6.055 1.00 0.00 H new ATOM 0 HB2 LYS A 537 0.046 -2.255 -4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.665 -1.885 -4.452 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -1.623 -2.143 -6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 537 0.106 -2.421 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -0.310 -4.633 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -0.947 -4.277 -5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -3.212 -3.992 -5.912 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.630 -4.089 -7.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.168 -6.238 -7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -1.670 -6.373 -6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -3.094 -6.206 -5.640 1.00 0.00 H new ATOM 146 N ALA A 538 0.292 0.889 -3.254 1.00 0.00 N ATOM 147 CA ALA A 538 0.114 1.738 -2.089 1.00 0.00 C ATOM 148 C ALA A 538 -0.178 3.169 -2.545 1.00 0.00 C ATOM 149 O ALA A 538 -0.925 3.894 -1.889 1.00 0.00 O ATOM 150 CB ALA A 538 1.356 1.652 -1.200 1.00 0.00 C ATOM 0 H ALA A 538 1.249 0.569 -3.407 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.736 1.401 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.222 2.289 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.503 0.621 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.229 1.985 -1.761 1.00 0.00 H new ATOM 156 N ALA A 539 0.425 3.533 -3.667 1.00 0.00 N ATOM 157 CA ALA A 539 0.239 4.864 -4.219 1.00 0.00 C ATOM 158 C ALA A 539 -1.252 5.108 -4.460 1.00 0.00 C ATOM 159 O ALA A 539 -1.739 6.223 -4.283 1.00 0.00 O ATOM 160 CB ALA A 539 1.067 5.007 -5.498 1.00 0.00 C ATOM 0 H ALA A 539 1.043 2.929 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 539 0.588 5.622 -3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 539 0.927 6.006 -5.912 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.121 4.854 -5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.743 4.264 -6.226 1.00 0.00 H new ATOM 166 N LEU A 540 -1.936 4.045 -4.860 1.00 0.00 N ATOM 167 CA LEU A 540 -3.362 4.130 -5.127 1.00 0.00 C ATOM 168 C LEU A 540 -4.100 4.464 -3.829 1.00 0.00 C ATOM 169 O LEU A 540 -5.124 5.145 -3.851 1.00 0.00 O ATOM 170 CB LEU A 540 -3.857 2.851 -5.804 1.00 0.00 C ATOM 171 CG LEU A 540 -5.278 2.410 -5.449 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.269 3.563 -5.624 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.687 1.176 -6.254 1.00 0.00 C ATOM 0 H LEU A 540 -1.529 3.121 -5.005 1.00 0.00 H new ATOM 0 HA LEU A 540 -3.571 4.937 -5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.800 2.990 -6.884 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.173 2.041 -5.550 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.295 2.127 -4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.272 3.223 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.986 4.388 -4.971 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.256 3.900 -6.661 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.701 0.884 -5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.649 1.407 -7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.003 0.356 -6.036 1.00 0.00 H new ATOM 185 N ILE A 541 -3.551 3.968 -2.729 1.00 0.00 N ATOM 186 CA ILE A 541 -4.145 4.206 -1.424 1.00 0.00 C ATOM 187 C ILE A 541 -3.418 5.365 -0.741 1.00 0.00 C ATOM 188 O ILE A 541 -3.834 5.824 0.322 1.00 0.00 O ATOM 189 CB ILE A 541 -4.159 2.917 -0.600 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.346 2.032 -0.985 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.135 3.225 0.899 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.895 0.593 -1.244 1.00 0.00 C ATOM 0 H ILE A 541 -2.702 3.403 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.189 4.502 -1.528 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.253 2.356 -0.828 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -6.089 2.046 -0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -5.828 2.432 -1.877 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.146 2.292 1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.232 3.785 1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.011 3.818 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -5.758 -0.015 -1.516 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -4.171 0.580 -2.058 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.435 0.188 -0.343 1.00 0.00 H new ATOM 204 N MET A 542 -2.344 5.807 -1.380 1.00 0.00 N ATOM 205 CA MET A 542 -1.555 6.905 -0.847 1.00 0.00 C ATOM 206 C MET A 542 -2.360 8.206 -0.839 1.00 0.00 C ATOM 207 O MET A 542 -2.320 8.959 0.132 1.00 0.00 O ATOM 208 CB MET A 542 -0.296 7.088 -1.697 1.00 0.00 C ATOM 209 CG MET A 542 0.346 8.453 -1.438 1.00 0.00 C ATOM 210 SD MET A 542 0.117 9.514 -2.855 1.00 0.00 S ATOM 211 CE MET A 542 1.033 8.595 -4.081 1.00 0.00 C ATOM 0 H MET A 542 -2.002 5.425 -2.262 1.00 0.00 H new ATOM 0 HA MET A 542 -1.279 6.665 0.180 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.419 6.297 -1.470 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.549 6.996 -2.753 1.00 0.00 H new ATOM 0 HG2 MET A 542 -0.098 8.911 -0.555 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.410 8.331 -1.233 1.00 0.00 H new ATOM 0 HE1 MET A 542 1.314 9.259 -4.899 1.00 0.00 H new ATOM 0 HE2 MET A 542 1.932 8.179 -3.627 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.413 7.786 -4.467 1.00 0.00 H new ATOM 221 N GLN A 543 -3.073 8.430 -1.934 1.00 0.00 N ATOM 222 CA GLN A 543 -3.886 9.626 -2.065 1.00 0.00 C ATOM 223 C GLN A 543 -5.058 9.582 -1.083 1.00 0.00 C ATOM 224 O GLN A 543 -5.439 10.607 -0.519 1.00 0.00 O ATOM 225 CB GLN A 543 -4.382 9.797 -3.503 1.00 0.00 C ATOM 226 CG GLN A 543 -3.289 9.426 -4.507 1.00 0.00 C ATOM 227 CD GLN A 543 -3.755 8.302 -5.435 1.00 0.00 C ATOM 228 OE1 GLN A 543 -4.413 7.326 -4.814 1.00 0.00 O flip ATOM 229 NE2 GLN A 543 -3.533 8.319 -6.634 1.00 0.00 N flip ATOM 0 H GLN A 543 -3.104 7.803 -2.738 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.267 10.490 -1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -5.259 9.170 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.694 10.829 -3.664 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -3.020 10.302 -5.097 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -2.391 9.113 -3.974 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.022 9.099 -7.047 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.858 7.553 -7.224 1.00 0.00 H new ATOM 238 N VAL A 544 -5.597 8.385 -0.908 1.00 0.00 N ATOM 239 CA VAL A 544 -6.718 8.194 -0.003 1.00 0.00 C ATOM 240 C VAL A 544 -6.291 8.568 1.418 1.00 0.00 C ATOM 241 O VAL A 544 -7.095 9.076 2.198 1.00 0.00 O ATOM 242 CB VAL A 544 -7.240 6.760 -0.112 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.505 6.571 0.728 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.489 6.376 -1.572 1.00 0.00 C ATOM 0 H VAL A 544 -5.279 7.537 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.545 8.849 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.473 6.094 0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.855 5.543 0.633 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.282 6.783 1.774 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -9.280 7.252 0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.859 5.352 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.228 7.050 -2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.557 6.452 -2.132 1.00 0.00 H new ATOM 254 N LEU A 545 -5.026 8.303 1.710 1.00 0.00 N ATOM 255 CA LEU A 545 -4.482 8.606 3.023 1.00 0.00 C ATOM 256 C LEU A 545 -4.300 10.119 3.158 1.00 0.00 C ATOM 257 O LEU A 545 -5.264 10.845 3.400 1.00 0.00 O ATOM 258 CB LEU A 545 -3.200 7.808 3.269 1.00 0.00 C ATOM 259 CG LEU A 545 -2.536 8.011 4.632 1.00 0.00 C ATOM 260 CD1 LEU A 545 -3.380 7.398 5.751 1.00 0.00 C ATOM 261 CD2 LEU A 545 -1.105 7.468 4.631 1.00 0.00 C ATOM 0 H LEU A 545 -4.362 7.882 1.060 1.00 0.00 H new ATOM 0 HA LEU A 545 -5.177 8.297 3.804 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -3.427 6.748 3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -2.479 8.068 2.493 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.475 9.082 4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.885 7.557 6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -4.362 7.871 5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -3.496 6.329 5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -0.656 7.625 5.612 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -1.121 6.402 4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -0.518 7.990 3.875 1.00 0.00 H new ATOM 273 N GLN A 546 -3.058 10.551 2.997 1.00 0.00 N ATOM 274 CA GLN A 546 -2.737 11.964 3.098 1.00 0.00 C ATOM 275 C GLN A 546 -2.427 12.538 1.714 1.00 0.00 C ATOM 276 O GLN A 546 -2.670 13.717 1.458 1.00 0.00 O ATOM 277 CB GLN A 546 -1.571 12.194 4.061 1.00 0.00 C ATOM 278 CG GLN A 546 -0.506 11.108 3.901 1.00 0.00 C ATOM 279 CD GLN A 546 0.113 11.147 2.503 1.00 0.00 C ATOM 280 OE1 GLN A 546 0.509 12.186 2.000 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.173 9.961 1.904 1.00 0.00 N ATOM 0 H GLN A 546 -2.261 9.946 2.797 1.00 0.00 H new ATOM 0 HA GLN A 546 -3.605 12.486 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -1.128 13.173 3.875 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -1.938 12.200 5.087 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.273 11.245 4.651 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -0.951 10.129 4.078 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.176 9.130 2.382 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.569 9.882 0.967 1.00 0.00 H new ATOM 290 N LEU A 547 -1.895 11.679 0.857 1.00 0.00 N ATOM 291 CA LEU A 547 -1.549 12.086 -0.494 1.00 0.00 C ATOM 292 C LEU A 547 -0.255 12.902 -0.461 1.00 0.00 C ATOM 293 O LEU A 547 -0.259 14.061 -0.049 1.00 0.00 O ATOM 294 CB LEU A 547 -2.721 12.818 -1.150 1.00 0.00 C ATOM 295 CG LEU A 547 -2.563 14.332 -1.307 1.00 0.00 C ATOM 296 CD1 LEU A 547 -1.600 14.667 -2.447 1.00 0.00 C ATOM 297 CD2 LEU A 547 -3.924 15.009 -1.487 1.00 0.00 C ATOM 0 H LEU A 547 -1.695 10.702 1.072 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.360 11.213 -1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -2.887 12.386 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -3.619 12.625 -0.562 1.00 0.00 H new ATOM 0 HG LEU A 547 -2.126 14.727 -0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.505 15.749 -2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.622 14.234 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.985 14.257 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -3.784 16.084 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -4.412 14.614 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.547 14.811 -0.615 1.00 0.00 H new ATOM 309 N THR A 548 0.820 12.265 -0.900 1.00 0.00 N ATOM 310 CA THR A 548 2.118 12.918 -0.925 1.00 0.00 C ATOM 311 C THR A 548 3.081 12.155 -1.838 1.00 0.00 C ATOM 312 O THR A 548 3.756 12.754 -2.674 1.00 0.00 O ATOM 313 CB THR A 548 2.615 13.039 0.517 1.00 0.00 C ATOM 314 OG1 THR A 548 1.765 14.025 1.095 1.00 0.00 O ATOM 315 CG2 THR A 548 4.013 13.655 0.605 1.00 0.00 C ATOM 0 H THR A 548 0.819 11.304 -1.241 1.00 0.00 H new ATOM 0 HA THR A 548 2.048 13.922 -1.345 1.00 0.00 H new ATOM 0 HB THR A 548 2.623 12.053 0.982 1.00 0.00 H new ATOM 0 HG1 THR A 548 0.906 13.618 1.332 1.00 0.00 H new ATOM 0 HG21 THR A 548 4.318 13.718 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.720 13.032 0.058 1.00 0.00 H new ATOM 0 HG23 THR A 548 3.998 14.655 0.170 1.00 0.00 H new ATOM 323 N ALA A 549 3.113 10.845 -1.646 1.00 0.00 N ATOM 324 CA ALA A 549 3.982 9.994 -2.442 1.00 0.00 C ATOM 325 C ALA A 549 5.384 9.987 -1.828 1.00 0.00 C ATOM 326 O ALA A 549 6.000 8.931 -1.691 1.00 0.00 O ATOM 327 CB ALA A 549 3.983 10.479 -3.893 1.00 0.00 C ATOM 0 H ALA A 549 2.552 10.352 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 549 3.617 8.967 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.635 9.841 -4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.969 10.436 -4.292 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.346 11.506 -3.933 1.00 0.00 H new ATOM 333 N ASP A 550 5.846 11.177 -1.474 1.00 0.00 N ATOM 334 CA ASP A 550 7.163 11.322 -0.878 1.00 0.00 C ATOM 335 C ASP A 550 7.219 10.522 0.425 1.00 0.00 C ATOM 336 O ASP A 550 8.240 9.913 0.740 1.00 0.00 O ATOM 337 CB ASP A 550 7.460 12.786 -0.547 1.00 0.00 C ATOM 338 CG ASP A 550 8.818 13.296 -1.032 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.573 12.465 -1.583 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.072 14.505 -0.841 1.00 0.00 O ATOM 0 H ASP A 550 5.331 12.050 -1.589 1.00 0.00 H new ATOM 0 HA ASP A 550 7.899 10.958 -1.595 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.678 13.407 -0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 550 7.404 12.917 0.534 1.00 0.00 H new ATOM 345 N GLN A 551 6.108 10.548 1.146 1.00 0.00 N ATOM 346 CA GLN A 551 6.018 9.833 2.408 1.00 0.00 C ATOM 347 C GLN A 551 6.043 8.323 2.165 1.00 0.00 C ATOM 348 O GLN A 551 6.660 7.578 2.924 1.00 0.00 O ATOM 349 CB GLN A 551 4.764 10.243 3.183 1.00 0.00 C ATOM 350 CG GLN A 551 4.874 11.685 3.681 1.00 0.00 C ATOM 351 CD GLN A 551 3.933 11.931 4.862 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.706 11.451 4.685 1.00 0.00 O flip ATOM 353 NE2 GLN A 551 4.298 12.518 5.867 1.00 0.00 N flip ATOM 0 H GLN A 551 5.262 11.053 0.881 1.00 0.00 H new ATOM 0 HA GLN A 551 6.883 10.098 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.887 10.141 2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.620 9.572 4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.901 11.893 3.981 1.00 0.00 H new ATOM 0 HG3 GLN A 551 4.633 12.373 2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 551 5.256 12.861 5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 551 3.645 12.666 6.637 1.00 0.00 H new ATOM 362 N ILE A 552 5.364 7.915 1.102 1.00 0.00 N ATOM 363 CA ILE A 552 5.300 6.507 0.749 1.00 0.00 C ATOM 364 C ILE A 552 6.687 6.033 0.311 1.00 0.00 C ATOM 365 O ILE A 552 7.041 4.871 0.508 1.00 0.00 O ATOM 366 CB ILE A 552 4.209 6.266 -0.296 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.817 6.427 0.318 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.385 4.902 -0.967 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.403 5.165 1.079 1.00 0.00 C ATOM 0 H ILE A 552 4.853 8.536 0.474 1.00 0.00 H new ATOM 0 HA ILE A 552 5.017 5.909 1.615 1.00 0.00 H new ATOM 0 HB ILE A 552 4.307 7.023 -1.074 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.811 7.282 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 552 2.091 6.637 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.597 4.755 -1.705 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.356 4.862 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.327 4.116 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.410 5.307 1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.387 4.317 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 552 3.117 4.972 1.879 1.00 0.00 H new ATOM 381 N ALA A 553 7.435 6.956 -0.275 1.00 0.00 N ATOM 382 CA ALA A 553 8.776 6.646 -0.743 1.00 0.00 C ATOM 383 C ALA A 553 9.639 6.216 0.444 1.00 0.00 C ATOM 384 O ALA A 553 10.602 5.470 0.278 1.00 0.00 O ATOM 385 CB ALA A 553 9.354 7.859 -1.476 1.00 0.00 C ATOM 0 H ALA A 553 7.139 7.918 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 553 8.754 5.818 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 553 10.359 7.627 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.720 8.105 -2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 553 9.395 8.710 -0.796 1.00 0.00 H new ATOM 391 N MET A 554 9.263 6.705 1.617 1.00 0.00 N ATOM 392 CA MET A 554 9.991 6.381 2.831 1.00 0.00 C ATOM 393 C MET A 554 9.622 4.984 3.335 1.00 0.00 C ATOM 394 O MET A 554 10.250 4.468 4.259 1.00 0.00 O ATOM 395 CB MET A 554 9.667 7.415 3.912 1.00 0.00 C ATOM 396 CG MET A 554 10.345 8.753 3.610 1.00 0.00 C ATOM 397 SD MET A 554 11.644 9.061 4.796 1.00 0.00 S ATOM 398 CE MET A 554 10.691 9.788 6.118 1.00 0.00 C ATOM 0 H MET A 554 8.463 7.323 1.752 1.00 0.00 H new ATOM 0 HA MET A 554 11.058 6.397 2.608 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.588 7.556 3.974 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.997 7.047 4.883 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.758 8.741 2.601 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.611 9.558 3.645 1.00 0.00 H new ATOM 0 HE1 MET A 554 11.353 10.042 6.946 1.00 0.00 H new ATOM 0 HE2 MET A 554 10.198 10.691 5.757 1.00 0.00 H new ATOM 0 HE3 MET A 554 9.940 9.076 6.459 1.00 0.00 H new ATOM 408 N LEU A 555 8.607 4.412 2.705 1.00 0.00 N ATOM 409 CA LEU A 555 8.147 3.085 3.078 1.00 0.00 C ATOM 410 C LEU A 555 8.734 2.056 2.109 1.00 0.00 C ATOM 411 O LEU A 555 8.935 2.351 0.932 1.00 0.00 O ATOM 412 CB LEU A 555 6.620 3.050 3.161 1.00 0.00 C ATOM 413 CG LEU A 555 5.970 4.144 4.010 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.450 4.143 3.836 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.378 4.014 5.479 1.00 0.00 C ATOM 0 H LEU A 555 8.090 4.843 1.939 1.00 0.00 H new ATOM 0 HA LEU A 555 8.503 2.825 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.219 3.116 2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.320 2.081 3.560 1.00 0.00 H new ATOM 0 HG LEU A 555 6.334 5.109 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.013 4.930 4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.203 4.321 2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.049 3.177 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.902 4.804 6.060 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.062 3.043 5.860 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.461 4.103 5.565 1.00 0.00 H new ATOM 427 N PRO A 556 8.997 0.838 2.654 1.00 0.00 N ATOM 428 CA PRO A 556 9.557 -0.236 1.851 1.00 0.00 C ATOM 429 C PRO A 556 8.496 -0.840 0.928 1.00 0.00 C ATOM 430 O PRO A 556 7.322 -0.483 1.009 1.00 0.00 O ATOM 431 CB PRO A 556 10.107 -1.233 2.857 1.00 0.00 C ATOM 432 CG PRO A 556 9.428 -0.911 4.178 1.00 0.00 C ATOM 433 CD PRO A 556 8.771 0.453 4.044 1.00 0.00 C ATOM 0 HA PRO A 556 10.344 0.106 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 556 9.895 -2.257 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.190 -1.144 2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 556 8.685 -1.671 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.155 -0.906 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.707 0.404 4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.212 1.174 4.732 1.00 0.00 H new ATOM 441 N PRO A 557 8.960 -1.769 0.050 1.00 0.00 N ATOM 442 CA PRO A 557 8.064 -2.426 -0.886 1.00 0.00 C ATOM 443 C PRO A 557 7.204 -3.475 -0.179 1.00 0.00 C ATOM 444 O PRO A 557 6.013 -3.600 -0.462 1.00 0.00 O ATOM 445 CB PRO A 557 8.974 -3.023 -1.948 1.00 0.00 C ATOM 446 CG PRO A 557 10.360 -3.079 -1.325 1.00 0.00 C ATOM 447 CD PRO A 557 10.344 -2.217 -0.074 1.00 0.00 C ATOM 0 HA PRO A 557 7.347 -1.738 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 557 8.636 -4.018 -2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 557 8.976 -2.411 -2.850 1.00 0.00 H new ATOM 0 HG2 PRO A 557 10.626 -4.107 -1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.110 -2.717 -2.029 1.00 0.00 H new ATOM 0 HD2 PRO A 557 10.656 -2.785 0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.027 -1.372 -0.166 1.00 0.00 H new ATOM 455 N GLU A 558 7.839 -4.201 0.729 1.00 0.00 N ATOM 456 CA GLU A 558 7.147 -5.235 1.479 1.00 0.00 C ATOM 457 C GLU A 558 6.082 -4.611 2.384 1.00 0.00 C ATOM 458 O GLU A 558 5.268 -5.321 2.971 1.00 0.00 O ATOM 459 CB GLU A 558 8.133 -6.075 2.293 1.00 0.00 C ATOM 460 CG GLU A 558 7.469 -7.355 2.807 1.00 0.00 C ATOM 461 CD GLU A 558 6.803 -8.124 1.664 1.00 0.00 C ATOM 462 OE1 GLU A 558 7.552 -8.792 0.918 1.00 0.00 O ATOM 463 OE2 GLU A 558 5.561 -8.027 1.562 1.00 0.00 O ATOM 0 H GLU A 558 8.826 -4.093 0.962 1.00 0.00 H new ATOM 0 HA GLU A 558 6.652 -5.900 0.771 1.00 0.00 H new ATOM 0 HB2 GLU A 558 8.995 -6.330 1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.506 -5.491 3.135 1.00 0.00 H new ATOM 0 HG2 GLU A 558 8.214 -7.987 3.290 1.00 0.00 H new ATOM 0 HG3 GLU A 558 6.725 -7.105 3.564 1.00 0.00 H new ATOM 470 N GLN A 559 6.123 -3.289 2.467 1.00 0.00 N ATOM 471 CA GLN A 559 5.172 -2.561 3.290 1.00 0.00 C ATOM 472 C GLN A 559 4.220 -1.749 2.408 1.00 0.00 C ATOM 473 O GLN A 559 3.036 -1.626 2.717 1.00 0.00 O ATOM 474 CB GLN A 559 5.892 -1.660 4.294 1.00 0.00 C ATOM 475 CG GLN A 559 6.180 -2.410 5.596 1.00 0.00 C ATOM 476 CD GLN A 559 5.599 -1.665 6.799 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.915 -0.516 7.062 1.00 0.00 O ATOM 478 NE2 GLN A 559 4.733 -2.380 7.511 1.00 0.00 N ATOM 0 H GLN A 559 6.800 -2.703 1.978 1.00 0.00 H new ATOM 0 HA GLN A 559 4.584 -3.283 3.857 1.00 0.00 H new ATOM 0 HB2 GLN A 559 6.827 -1.302 3.862 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.281 -0.782 4.503 1.00 0.00 H new ATOM 0 HG2 GLN A 559 5.754 -3.412 5.544 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.256 -2.527 5.722 1.00 0.00 H new ATOM 0 HE21 GLN A 559 4.513 -3.337 7.235 1.00 0.00 H new ATOM 0 HE22 GLN A 559 4.288 -1.971 8.333 1.00 0.00 H new ATOM 487 N ARG A 560 4.774 -1.216 1.329 1.00 0.00 N ATOM 488 CA ARG A 560 3.989 -0.419 0.402 1.00 0.00 C ATOM 489 C ARG A 560 2.672 -1.126 0.077 1.00 0.00 C ATOM 490 O ARG A 560 1.595 -0.594 0.344 1.00 0.00 O ATOM 491 CB ARG A 560 4.759 -0.169 -0.897 1.00 0.00 C ATOM 492 CG ARG A 560 4.546 1.263 -1.393 1.00 0.00 C ATOM 493 CD ARG A 560 5.884 1.948 -1.680 1.00 0.00 C ATOM 494 NE ARG A 560 6.788 1.016 -2.390 1.00 0.00 N ATOM 495 CZ ARG A 560 7.990 1.357 -2.873 1.00 0.00 C ATOM 496 NH1 ARG A 560 8.441 2.610 -2.724 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.742 0.446 -3.504 1.00 0.00 N ATOM 0 H ARG A 560 5.757 -1.320 1.076 1.00 0.00 H new ATOM 0 HA ARG A 560 3.783 0.539 0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.822 -0.347 -0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.431 -0.875 -1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 560 3.938 1.252 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 560 3.995 1.833 -0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.722 2.841 -2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.343 2.273 -0.746 1.00 0.00 H new ATOM 0 HE ARG A 560 6.476 0.054 -2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 560 7.869 3.304 -2.243 1.00 0.00 H new ATOM 0 HH12 ARG A 560 9.356 2.870 -3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.400 -0.508 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 560 9.657 0.706 -3.872 1.00 0.00 H new ATOM 511 N GLN A 561 2.800 -2.315 -0.493 1.00 0.00 N ATOM 512 CA GLN A 561 1.632 -3.100 -0.857 1.00 0.00 C ATOM 513 C GLN A 561 0.837 -3.479 0.394 1.00 0.00 C ATOM 514 O GLN A 561 -0.384 -3.619 0.339 1.00 0.00 O ATOM 515 CB GLN A 561 2.035 -4.346 -1.648 1.00 0.00 C ATOM 516 CG GLN A 561 0.907 -4.791 -2.581 1.00 0.00 C ATOM 517 CD GLN A 561 0.271 -6.093 -2.091 1.00 0.00 C ATOM 518 OE1 GLN A 561 -0.936 -6.213 -1.957 1.00 0.00 O ATOM 519 NE2 GLN A 561 1.148 -7.059 -1.832 1.00 0.00 N ATOM 0 H GLN A 561 3.694 -2.754 -0.712 1.00 0.00 H new ATOM 0 HA GLN A 561 0.995 -2.492 -1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 561 2.932 -4.137 -2.230 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.283 -5.154 -0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.148 -4.011 -2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.298 -4.930 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 561 2.145 -6.892 -1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.823 -7.967 -1.500 1.00 0.00 H new ATOM 528 N SER A 562 1.561 -3.634 1.493 1.00 0.00 N ATOM 529 CA SER A 562 0.938 -3.994 2.755 1.00 0.00 C ATOM 530 C SER A 562 -0.224 -3.045 3.054 1.00 0.00 C ATOM 531 O SER A 562 -1.231 -3.453 3.632 1.00 0.00 O ATOM 532 CB SER A 562 1.954 -3.965 3.899 1.00 0.00 C ATOM 533 OG SER A 562 1.552 -4.787 4.991 1.00 0.00 O ATOM 0 H SER A 562 2.573 -3.517 1.535 1.00 0.00 H new ATOM 0 HA SER A 562 0.556 -5.011 2.670 1.00 0.00 H new ATOM 0 HB2 SER A 562 2.924 -4.300 3.531 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.081 -2.939 4.245 1.00 0.00 H new ATOM 0 HG SER A 562 2.227 -4.743 5.700 1.00 0.00 H new ATOM 539 N ILE A 563 -0.047 -1.796 2.648 1.00 0.00 N ATOM 540 CA ILE A 563 -1.069 -0.786 2.865 1.00 0.00 C ATOM 541 C ILE A 563 -2.341 -1.184 2.113 1.00 0.00 C ATOM 542 O ILE A 563 -3.445 -1.038 2.634 1.00 0.00 O ATOM 543 CB ILE A 563 -0.540 0.600 2.489 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.900 1.632 3.560 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.033 1.017 1.102 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.426 3.029 3.155 1.00 0.00 C ATOM 0 H ILE A 563 0.789 -1.461 2.170 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.329 -0.727 3.922 1.00 0.00 H new ATOM 0 HB ILE A 563 0.548 0.550 2.442 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -1.979 1.640 3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.445 1.350 4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.643 2.005 0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.685 0.297 0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.123 1.046 1.097 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.694 3.744 3.933 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.656 3.023 3.025 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -0.902 3.317 2.218 1.00 0.00 H new ATOM 558 N LEU A 564 -2.142 -1.679 0.900 1.00 0.00 N ATOM 559 CA LEU A 564 -3.260 -2.099 0.071 1.00 0.00 C ATOM 560 C LEU A 564 -4.056 -3.179 0.805 1.00 0.00 C ATOM 561 O LEU A 564 -5.277 -3.250 0.678 1.00 0.00 O ATOM 562 CB LEU A 564 -2.769 -2.530 -1.312 1.00 0.00 C ATOM 563 CG LEU A 564 -3.730 -3.400 -2.124 1.00 0.00 C ATOM 564 CD1 LEU A 564 -3.471 -3.249 -3.625 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.662 -4.860 -1.674 1.00 0.00 C ATOM 0 H LEU A 564 -1.224 -1.799 0.471 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.940 -1.265 -0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.544 -1.634 -1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.833 -3.074 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.746 -3.053 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -4.167 -3.878 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.612 -2.208 -3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -2.449 -3.553 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -4.355 -5.456 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.649 -5.237 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.934 -4.929 -0.621 1.00 0.00 H new ATOM 577 N ILE A 565 -3.332 -3.994 1.558 1.00 0.00 N ATOM 578 CA ILE A 565 -3.955 -5.068 2.313 1.00 0.00 C ATOM 579 C ILE A 565 -4.725 -4.475 3.494 1.00 0.00 C ATOM 580 O ILE A 565 -5.866 -4.856 3.751 1.00 0.00 O ATOM 581 CB ILE A 565 -2.913 -6.112 2.719 1.00 0.00 C ATOM 582 CG1 ILE A 565 -2.307 -6.790 1.488 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.507 -7.128 3.698 1.00 0.00 C ATOM 584 CD1 ILE A 565 -1.027 -7.545 1.853 1.00 0.00 C ATOM 0 H ILE A 565 -2.319 -3.932 1.661 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.679 -5.599 1.695 1.00 0.00 H new ATOM 0 HB ILE A 565 -2.102 -5.601 3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -3.031 -7.481 1.056 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -2.087 -6.041 0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.746 -7.859 3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.851 -6.612 4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -4.348 -7.638 3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.616 -8.018 0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -0.297 -6.847 2.262 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -1.255 -8.309 2.596 1.00 0.00 H new ATOM 596 N LEU A 566 -4.069 -3.552 4.183 1.00 0.00 N ATOM 597 CA LEU A 566 -4.677 -2.903 5.332 1.00 0.00 C ATOM 598 C LEU A 566 -5.863 -2.056 4.865 1.00 0.00 C ATOM 599 O LEU A 566 -6.931 -2.086 5.474 1.00 0.00 O ATOM 600 CB LEU A 566 -3.629 -2.113 6.118 1.00 0.00 C ATOM 601 CG LEU A 566 -3.633 -2.319 7.634 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.355 -3.023 8.094 1.00 0.00 C ATOM 603 CD2 LEU A 566 -3.853 -0.994 8.367 1.00 0.00 C ATOM 0 H LEU A 566 -3.123 -3.239 3.967 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.069 -3.646 6.026 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.642 -2.378 5.738 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.775 -1.052 5.915 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.469 -2.970 7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.383 -3.157 9.175 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.281 -3.996 7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.489 -2.417 7.826 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -3.851 -1.169 9.443 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.053 -0.299 8.111 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -4.812 -0.569 8.070 1.00 0.00 H new ATOM 615 N LYS A 567 -5.635 -1.320 3.787 1.00 0.00 N ATOM 616 CA LYS A 567 -6.671 -0.466 3.231 1.00 0.00 C ATOM 617 C LYS A 567 -7.795 -1.337 2.665 1.00 0.00 C ATOM 618 O LYS A 567 -8.967 -0.973 2.745 1.00 0.00 O ATOM 619 CB LYS A 567 -6.074 0.507 2.211 1.00 0.00 C ATOM 620 CG LYS A 567 -6.397 1.956 2.582 1.00 0.00 C ATOM 621 CD LYS A 567 -5.469 2.458 3.690 1.00 0.00 C ATOM 622 CE LYS A 567 -5.593 3.973 3.864 1.00 0.00 C ATOM 623 NZ LYS A 567 -4.361 4.651 3.403 1.00 0.00 N ATOM 0 H LYS A 567 -4.748 -1.297 3.284 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.111 0.156 4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -4.993 0.372 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.467 0.286 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.296 2.592 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -7.434 2.029 2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -5.714 1.959 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -4.438 2.199 3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -6.450 4.341 3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -5.775 4.211 4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -4.062 5.349 4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -3.607 3.948 3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -4.547 5.134 2.501 1.00 0.00 H new ATOM 637 N GLU A 568 -7.397 -2.470 2.106 1.00 0.00 N ATOM 638 CA GLU A 568 -8.356 -3.396 1.527 1.00 0.00 C ATOM 639 C GLU A 568 -9.333 -3.886 2.597 1.00 0.00 C ATOM 640 O GLU A 568 -10.514 -4.088 2.319 1.00 0.00 O ATOM 641 CB GLU A 568 -7.645 -4.571 0.853 1.00 0.00 C ATOM 642 CG GLU A 568 -7.381 -4.277 -0.625 1.00 0.00 C ATOM 643 CD GLU A 568 -8.575 -4.690 -1.488 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.063 -5.822 -1.278 1.00 0.00 O ATOM 645 OE2 GLU A 568 -8.972 -3.865 -2.339 1.00 0.00 O ATOM 0 H GLU A 568 -6.424 -2.768 2.042 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.923 -2.869 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.702 -4.770 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -8.254 -5.471 0.946 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.182 -3.214 -0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.489 -4.811 -0.952 1.00 0.00 H new ATOM 652 N GLN A 569 -8.804 -4.064 3.799 1.00 0.00 N ATOM 653 CA GLN A 569 -9.614 -4.528 4.912 1.00 0.00 C ATOM 654 C GLN A 569 -10.706 -3.506 5.236 1.00 0.00 C ATOM 655 O GLN A 569 -11.834 -3.877 5.557 1.00 0.00 O ATOM 656 CB GLN A 569 -8.747 -4.811 6.141 1.00 0.00 C ATOM 657 CG GLN A 569 -8.500 -6.312 6.303 1.00 0.00 C ATOM 658 CD GLN A 569 -7.152 -6.576 6.977 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.897 -6.162 8.096 1.00 0.00 O ATOM 660 NE2 GLN A 569 -6.307 -7.288 6.237 1.00 0.00 N ATOM 0 H GLN A 569 -7.824 -3.895 4.026 1.00 0.00 H new ATOM 0 HA GLN A 569 -10.093 -5.463 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.794 -4.290 6.046 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.236 -4.421 7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -9.300 -6.754 6.897 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -8.523 -6.796 5.326 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -6.584 -7.604 5.308 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.382 -7.519 6.599 1.00 0.00 H new ATOM 669 N ILE A 570 -10.332 -2.238 5.139 1.00 0.00 N ATOM 670 CA ILE A 570 -11.266 -1.160 5.417 1.00 0.00 C ATOM 671 C ILE A 570 -12.459 -1.265 4.465 1.00 0.00 C ATOM 672 O ILE A 570 -13.603 -1.082 4.876 1.00 0.00 O ATOM 673 CB ILE A 570 -10.553 0.193 5.363 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.349 0.217 6.307 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.527 1.338 5.647 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.329 1.270 5.868 1.00 0.00 C ATOM 0 H ILE A 570 -9.396 -1.934 4.872 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.658 -1.248 6.430 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.172 0.338 4.352 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.683 0.430 7.323 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.878 -0.766 6.326 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -10.995 2.288 5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.322 1.332 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -11.959 1.210 6.640 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.483 1.266 6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -7.979 1.040 4.862 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -8.797 2.254 5.874 1.00 0.00 H new ATOM 688 N GLN A 571 -12.150 -1.560 3.211 1.00 0.00 N ATOM 689 CA GLN A 571 -13.182 -1.692 2.197 1.00 0.00 C ATOM 690 C GLN A 571 -14.073 -2.898 2.501 1.00 0.00 C ATOM 691 O GLN A 571 -15.275 -2.869 2.239 1.00 0.00 O ATOM 692 CB GLN A 571 -12.568 -1.803 0.800 1.00 0.00 C ATOM 693 CG GLN A 571 -12.542 -0.441 0.103 1.00 0.00 C ATOM 694 CD GLN A 571 -12.199 0.675 1.093 1.00 0.00 C ATOM 695 OE1 GLN A 571 -13.046 1.442 1.520 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.914 0.722 1.431 1.00 0.00 N ATOM 0 H GLN A 571 -11.199 -1.711 2.874 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.799 -0.794 2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.554 -2.197 0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.142 -2.511 0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -11.809 -0.455 -0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.512 -0.243 -0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.258 0.049 1.036 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.584 1.431 2.086 1.00 0.00 H new ATOM 705 N LYS A 572 -13.451 -3.931 3.050 1.00 0.00 N ATOM 706 CA LYS A 572 -14.172 -5.144 3.393 1.00 0.00 C ATOM 707 C LYS A 572 -14.943 -5.637 2.167 1.00 0.00 C ATOM 708 O LYS A 572 -16.124 -5.330 2.007 1.00 0.00 O ATOM 709 CB LYS A 572 -15.054 -4.915 4.622 1.00 0.00 C ATOM 710 CG LYS A 572 -14.619 -5.811 5.784 1.00 0.00 C ATOM 711 CD LYS A 572 -15.501 -5.582 7.013 1.00 0.00 C ATOM 712 CE LYS A 572 -14.659 -5.178 8.224 1.00 0.00 C ATOM 713 NZ LYS A 572 -15.528 -4.719 9.331 1.00 0.00 N ATOM 0 H LYS A 572 -12.454 -3.952 3.266 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.475 -5.934 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -14.999 -3.869 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.095 -5.119 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.674 -6.857 5.482 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.578 -5.607 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -16.234 -4.804 6.799 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.058 -6.491 7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -14.057 -6.024 8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -13.967 -4.384 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -14.940 -4.449 10.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -16.084 -3.898 9.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -16.171 -5.487 9.609 1.00 0.00 H new