USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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 548 THR OG1 : rot 180:sc= -0.49 USER MOD Set 1.2: A 551 GLN : amide:sc= -8.19! C(o=-8.7!,f=-11!) USER MOD Single : A 530 MET CE :methyl 171:sc= 0 (180deg=-0.193) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN : amide:sc= -4.59! K(o=-4.6!,f=-0.25) USER MOD Single : A 535 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-0.97) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl 151:sc= -0.336 (180deg=-1.35) USER MOD Single : A 543 GLN : amide:sc= -2.7! K(o=-2.7!,f=-1.9) USER MOD Single : A 546 GLN : amide:sc= -4.23 K(o=-4.2,f=-6!) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 561 GLN : amide:sc= -4.08! K(o=-4.1!,f=-0.48) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 569 GLN : amide:sc= -2.53 K(o=-2.5,f=-3.8) USER MOD Single : A 571 GLN : amide:sc= -1.78 K(o=-1.8,f=-5.8!) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 4.598 -10.884 -7.201 1.00 0.00 N ATOM 19 CA MET A 530 3.675 -9.810 -7.528 1.00 0.00 C ATOM 20 C MET A 530 4.400 -8.657 -8.225 1.00 0.00 C ATOM 21 O MET A 530 5.294 -8.040 -7.646 1.00 0.00 O ATOM 22 CB MET A 530 3.014 -9.297 -6.247 1.00 0.00 C ATOM 23 CG MET A 530 1.498 -9.500 -6.294 1.00 0.00 C ATOM 24 SD MET A 530 0.839 -8.829 -7.811 1.00 0.00 S ATOM 25 CE MET A 530 -0.876 -9.290 -7.635 1.00 0.00 C ATOM 0 HA MET A 530 2.917 -10.202 -8.207 1.00 0.00 H new ATOM 0 HB2 MET A 530 3.428 -9.820 -5.385 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.239 -8.239 -6.116 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.263 -10.562 -6.224 1.00 0.00 H new ATOM 0 HG3 MET A 530 1.031 -9.013 -5.438 1.00 0.00 H new ATOM 0 HE1 MET A 530 -1.464 -8.811 -8.418 1.00 0.00 H new ATOM 0 HE2 MET A 530 -0.972 -10.372 -7.720 1.00 0.00 H new ATOM 0 HE3 MET A 530 -1.241 -8.968 -6.660 1.00 0.00 H new ATOM 35 N THR A 531 3.989 -8.400 -9.458 1.00 0.00 N ATOM 36 CA THR A 531 4.588 -7.332 -10.240 1.00 0.00 C ATOM 37 C THR A 531 4.768 -6.079 -9.381 1.00 0.00 C ATOM 38 O THR A 531 4.244 -6.002 -8.271 1.00 0.00 O ATOM 39 CB THR A 531 3.714 -7.103 -11.474 1.00 0.00 C ATOM 40 OG1 THR A 531 2.514 -6.541 -10.951 1.00 0.00 O ATOM 41 CG2 THR A 531 3.261 -8.412 -12.123 1.00 0.00 C ATOM 0 H THR A 531 3.248 -8.913 -9.935 1.00 0.00 H new ATOM 0 HA THR A 531 5.588 -7.602 -10.578 1.00 0.00 H new ATOM 0 HB THR A 531 4.265 -6.509 -12.203 1.00 0.00 H new ATOM 0 HG1 THR A 531 1.891 -6.359 -11.685 1.00 0.00 H new ATOM 0 HG21 THR A 531 2.644 -8.192 -12.994 1.00 0.00 H new ATOM 0 HG22 THR A 531 4.134 -8.986 -12.433 1.00 0.00 H new ATOM 0 HG23 THR A 531 2.682 -8.993 -11.405 1.00 0.00 H new ATOM 49 N PRO A 532 5.529 -5.102 -9.943 1.00 0.00 N ATOM 50 CA PRO A 532 5.785 -3.856 -9.240 1.00 0.00 C ATOM 51 C PRO A 532 4.550 -2.952 -9.260 1.00 0.00 C ATOM 52 O PRO A 532 4.484 -1.970 -8.523 1.00 0.00 O ATOM 53 CB PRO A 532 6.981 -3.243 -9.950 1.00 0.00 C ATOM 54 CG PRO A 532 7.061 -3.931 -11.303 1.00 0.00 C ATOM 55 CD PRO A 532 6.166 -5.158 -11.255 1.00 0.00 C ATOM 0 HA PRO A 532 6.000 -4.006 -8.182 1.00 0.00 H new ATOM 0 HB2 PRO A 532 6.856 -2.166 -10.066 1.00 0.00 H new ATOM 0 HB3 PRO A 532 7.896 -3.398 -9.378 1.00 0.00 H new ATOM 0 HG2 PRO A 532 6.739 -3.255 -12.095 1.00 0.00 H new ATOM 0 HG3 PRO A 532 8.089 -4.217 -11.526 1.00 0.00 H new ATOM 0 HD2 PRO A 532 5.426 -5.140 -12.055 1.00 0.00 H new ATOM 0 HD3 PRO A 532 6.744 -6.074 -11.376 1.00 0.00 H new ATOM 63 N GLN A 533 3.603 -3.317 -10.112 1.00 0.00 N ATOM 64 CA GLN A 533 2.374 -2.552 -10.238 1.00 0.00 C ATOM 65 C GLN A 533 1.502 -2.741 -8.995 1.00 0.00 C ATOM 66 O GLN A 533 0.877 -1.793 -8.521 1.00 0.00 O ATOM 67 CB GLN A 533 1.613 -2.942 -11.506 1.00 0.00 C ATOM 68 CG GLN A 533 0.152 -2.493 -11.429 1.00 0.00 C ATOM 69 CD GLN A 533 -0.786 -3.696 -11.318 1.00 0.00 C ATOM 70 OE1 GLN A 533 -1.864 -3.731 -11.888 1.00 0.00 O ATOM 71 NE2 GLN A 533 -0.317 -4.679 -10.553 1.00 0.00 N ATOM 0 H GLN A 533 3.662 -4.132 -10.722 1.00 0.00 H new ATOM 0 HA GLN A 533 2.633 -1.496 -10.320 1.00 0.00 H new ATOM 0 HB2 GLN A 533 2.091 -2.489 -12.375 1.00 0.00 H new ATOM 0 HB3 GLN A 533 1.658 -4.022 -11.644 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.014 -1.839 -10.568 1.00 0.00 H new ATOM 0 HG3 GLN A 533 -0.101 -1.911 -12.315 1.00 0.00 H new ATOM 0 HE21 GLN A 533 0.594 -4.586 -10.104 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -0.869 -5.526 -10.415 1.00 0.00 H new ATOM 80 N ASP A 534 1.488 -3.970 -8.502 1.00 0.00 N ATOM 81 CA ASP A 534 0.703 -4.295 -7.324 1.00 0.00 C ATOM 82 C ASP A 534 1.325 -3.621 -6.099 1.00 0.00 C ATOM 83 O ASP A 534 0.611 -3.128 -5.228 1.00 0.00 O ATOM 84 CB ASP A 534 0.684 -5.805 -7.073 1.00 0.00 C ATOM 85 CG ASP A 534 -0.360 -6.279 -6.060 1.00 0.00 C ATOM 86 OD1 ASP A 534 -1.532 -6.413 -6.473 1.00 0.00 O ATOM 87 OD2 ASP A 534 0.039 -6.497 -4.895 1.00 0.00 O ATOM 0 H ASP A 534 2.008 -4.753 -8.897 1.00 0.00 H new ATOM 0 HA ASP A 534 -0.315 -3.944 -7.491 1.00 0.00 H new ATOM 0 HB2 ASP A 534 0.506 -6.313 -8.021 1.00 0.00 H new ATOM 0 HB3 ASP A 534 1.671 -6.113 -6.727 1.00 0.00 H new ATOM 92 N HIS A 535 2.650 -3.622 -6.073 1.00 0.00 N ATOM 93 CA HIS A 535 3.376 -3.016 -4.970 1.00 0.00 C ATOM 94 C HIS A 535 3.173 -1.500 -4.992 1.00 0.00 C ATOM 95 O HIS A 535 3.244 -0.845 -3.953 1.00 0.00 O ATOM 96 CB HIS A 535 4.853 -3.416 -5.007 1.00 0.00 C ATOM 97 CG HIS A 535 5.100 -4.878 -4.718 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.085 -5.818 -4.686 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.256 -5.550 -4.449 1.00 0.00 C ATOM 100 CE1 HIS A 535 4.618 -6.999 -4.408 1.00 0.00 C ATOM 101 NE2 HIS A 535 5.963 -6.830 -4.262 1.00 0.00 N ATOM 0 H HIS A 535 3.239 -4.033 -6.798 1.00 0.00 H new ATOM 0 HA HIS A 535 2.982 -3.387 -4.024 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.259 -3.177 -5.990 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.400 -2.815 -4.281 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.243 -5.114 -4.397 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.081 -7.931 -4.314 1.00 0.00 H new ATOM 0 HE2 HIS A 535 6.634 -7.567 -4.045 1.00 0.00 H new ATOM 109 N GLU A 536 2.922 -0.986 -6.187 1.00 0.00 N ATOM 110 CA GLU A 536 2.708 0.441 -6.359 1.00 0.00 C ATOM 111 C GLU A 536 1.249 0.797 -6.066 1.00 0.00 C ATOM 112 O GLU A 536 0.829 1.934 -6.276 1.00 0.00 O ATOM 113 CB GLU A 536 3.111 0.891 -7.764 1.00 0.00 C ATOM 114 CG GLU A 536 3.139 2.418 -7.863 1.00 0.00 C ATOM 115 CD GLU A 536 4.004 2.875 -9.040 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.144 2.371 -9.136 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.506 3.717 -9.817 1.00 0.00 O ATOM 0 H GLU A 536 2.862 -1.533 -7.046 1.00 0.00 H new ATOM 0 HA GLU A 536 3.341 0.972 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.094 0.489 -8.011 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.409 0.488 -8.494 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.124 2.797 -7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 536 3.528 2.839 -6.936 1.00 0.00 H new ATOM 124 N LYS A 537 0.515 -0.197 -5.586 1.00 0.00 N ATOM 125 CA LYS A 537 -0.888 -0.003 -5.263 1.00 0.00 C ATOM 126 C LYS A 537 -1.007 0.982 -4.098 1.00 0.00 C ATOM 127 O LYS A 537 -2.043 1.622 -3.925 1.00 0.00 O ATOM 128 CB LYS A 537 -1.569 -1.348 -5.003 1.00 0.00 C ATOM 129 CG LYS A 537 -1.727 -2.142 -6.302 1.00 0.00 C ATOM 130 CD LYS A 537 -3.026 -1.767 -7.019 1.00 0.00 C ATOM 131 CE LYS A 537 -3.458 -2.872 -7.984 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.813 -2.598 -8.513 1.00 0.00 N ATOM 0 H LYS A 537 0.866 -1.139 -5.413 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.416 0.437 -6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.982 -1.925 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.547 -1.183 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.877 -1.948 -6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -1.724 -3.210 -6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.813 -1.592 -6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -2.887 -0.835 -7.567 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.747 -2.942 -8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -3.449 -3.834 -7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -5.091 -3.358 -9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -5.491 -2.554 -7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.811 -1.690 -9.019 1.00 0.00 H new ATOM 146 N ALA A 538 0.068 1.072 -3.328 1.00 0.00 N ATOM 147 CA ALA A 538 0.097 1.967 -2.184 1.00 0.00 C ATOM 148 C ALA A 538 0.107 3.416 -2.677 1.00 0.00 C ATOM 149 O ALA A 538 -0.458 4.298 -2.032 1.00 0.00 O ATOM 150 CB ALA A 538 1.309 1.640 -1.310 1.00 0.00 C ATOM 0 H ALA A 538 0.925 0.539 -3.474 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.793 1.833 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.331 2.312 -0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.239 0.609 -0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.222 1.766 -1.892 1.00 0.00 H new ATOM 156 N ALA A 539 0.756 3.616 -3.814 1.00 0.00 N ATOM 157 CA ALA A 539 0.848 4.943 -4.400 1.00 0.00 C ATOM 158 C ALA A 539 -0.561 5.467 -4.686 1.00 0.00 C ATOM 159 O ALA A 539 -0.831 6.655 -4.515 1.00 0.00 O ATOM 160 CB ALA A 539 1.715 4.886 -5.659 1.00 0.00 C ATOM 0 H ALA A 539 1.223 2.882 -4.346 1.00 0.00 H new ATOM 0 HA ALA A 539 1.324 5.637 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.784 5.881 -6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.713 4.535 -5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.266 4.202 -6.379 1.00 0.00 H new ATOM 166 N LEU A 540 -1.421 4.556 -5.116 1.00 0.00 N ATOM 167 CA LEU A 540 -2.795 4.912 -5.427 1.00 0.00 C ATOM 168 C LEU A 540 -3.533 5.261 -4.132 1.00 0.00 C ATOM 169 O LEU A 540 -4.385 6.148 -4.119 1.00 0.00 O ATOM 170 CB LEU A 540 -3.467 3.802 -6.237 1.00 0.00 C ATOM 171 CG LEU A 540 -4.947 3.556 -5.940 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.739 4.865 -5.981 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.529 2.505 -6.888 1.00 0.00 C ATOM 0 H LEU A 540 -1.193 3.572 -5.256 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.824 5.799 -6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.364 4.039 -7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.923 2.873 -6.064 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.031 3.159 -4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.788 4.662 -5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.343 5.554 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.651 5.313 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.582 2.349 -6.655 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.432 2.850 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -4.988 1.567 -6.767 1.00 0.00 H new ATOM 185 N ILE A 541 -3.178 4.545 -3.076 1.00 0.00 N ATOM 186 CA ILE A 541 -3.796 4.767 -1.779 1.00 0.00 C ATOM 187 C ILE A 541 -3.045 5.880 -1.046 1.00 0.00 C ATOM 188 O ILE A 541 -3.578 6.486 -0.117 1.00 0.00 O ATOM 189 CB ILE A 541 -3.876 3.458 -0.992 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.577 2.370 -1.808 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.544 3.675 0.367 1.00 0.00 C ATOM 192 CD1 ILE A 541 -3.745 1.086 -1.840 1.00 0.00 C ATOM 0 H ILE A 541 -2.470 3.811 -3.091 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.826 5.102 -1.900 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.860 3.112 -0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.557 2.162 -1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.744 2.724 -2.825 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.588 2.729 0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.966 4.396 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.555 4.056 0.219 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.266 0.329 -2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -2.775 1.292 -2.293 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -3.600 0.721 -0.823 1.00 0.00 H new ATOM 204 N MET A 542 -1.819 6.116 -1.490 1.00 0.00 N ATOM 205 CA MET A 542 -0.990 7.146 -0.888 1.00 0.00 C ATOM 206 C MET A 542 -1.652 8.520 -1.002 1.00 0.00 C ATOM 207 O MET A 542 -1.504 9.360 -0.115 1.00 0.00 O ATOM 208 CB MET A 542 0.372 7.177 -1.584 1.00 0.00 C ATOM 209 CG MET A 542 0.440 8.313 -2.606 1.00 0.00 C ATOM 210 SD MET A 542 1.866 8.102 -3.660 1.00 0.00 S ATOM 211 CE MET A 542 1.228 8.780 -5.183 1.00 0.00 C ATOM 0 H MET A 542 -1.380 5.611 -2.260 1.00 0.00 H new ATOM 0 HA MET A 542 -0.863 6.911 0.169 1.00 0.00 H new ATOM 0 HB2 MET A 542 1.161 7.303 -0.842 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.552 6.224 -2.082 1.00 0.00 H new ATOM 0 HG2 MET A 542 -0.469 8.326 -3.208 1.00 0.00 H new ATOM 0 HG3 MET A 542 0.496 9.273 -2.092 1.00 0.00 H new ATOM 0 HE1 MET A 542 2.047 9.202 -5.765 1.00 0.00 H new ATOM 0 HE2 MET A 542 0.743 7.991 -5.758 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.503 9.562 -4.958 1.00 0.00 H new ATOM 221 N GLN A 543 -2.369 8.707 -2.100 1.00 0.00 N ATOM 222 CA GLN A 543 -3.055 9.965 -2.341 1.00 0.00 C ATOM 223 C GLN A 543 -4.127 10.198 -1.274 1.00 0.00 C ATOM 224 O GLN A 543 -4.208 11.282 -0.698 1.00 0.00 O ATOM 225 CB GLN A 543 -3.663 9.998 -3.745 1.00 0.00 C ATOM 226 CG GLN A 543 -2.575 9.902 -4.816 1.00 0.00 C ATOM 227 CD GLN A 543 -3.057 9.085 -6.016 1.00 0.00 C ATOM 228 OE1 GLN A 543 -2.965 9.500 -7.160 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.577 7.904 -5.694 1.00 0.00 N ATOM 0 H GLN A 543 -2.490 8.008 -2.833 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.325 10.772 -2.278 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.366 9.173 -3.860 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.229 10.920 -3.878 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.292 10.903 -5.143 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -1.683 9.441 -4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.624 7.617 -4.716 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.929 7.285 -6.425 1.00 0.00 H new ATOM 238 N VAL A 544 -4.922 9.164 -1.043 1.00 0.00 N ATOM 239 CA VAL A 544 -5.984 9.242 -0.056 1.00 0.00 C ATOM 240 C VAL A 544 -5.371 9.297 1.345 1.00 0.00 C ATOM 241 O VAL A 544 -5.909 9.949 2.238 1.00 0.00 O ATOM 242 CB VAL A 544 -6.955 8.074 -0.238 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.268 8.331 0.506 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.210 7.799 -1.721 1.00 0.00 C ATOM 0 H VAL A 544 -4.851 8.267 -1.523 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.565 10.154 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.494 7.185 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.940 7.486 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.065 8.454 1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.735 9.237 0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.903 6.964 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.639 8.686 -2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.269 7.551 -2.212 1.00 0.00 H new ATOM 254 N LEU A 545 -4.251 8.603 1.493 1.00 0.00 N ATOM 255 CA LEU A 545 -3.559 8.564 2.769 1.00 0.00 C ATOM 256 C LEU A 545 -3.272 9.994 3.233 1.00 0.00 C ATOM 257 O LEU A 545 -4.088 10.601 3.926 1.00 0.00 O ATOM 258 CB LEU A 545 -2.309 7.687 2.674 1.00 0.00 C ATOM 259 CG LEU A 545 -2.391 6.325 3.367 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.098 5.191 2.382 1.00 0.00 C ATOM 261 CD2 LEU A 545 -1.472 6.275 4.589 1.00 0.00 C ATOM 0 H LEU A 545 -3.807 8.064 0.750 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.188 8.102 3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.083 7.523 1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.470 8.238 3.098 1.00 0.00 H new ATOM 0 HG LEU A 545 -3.411 6.185 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.163 4.234 2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -2.827 5.215 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -1.096 5.315 1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -1.550 5.296 5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.442 6.446 4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -1.769 7.047 5.299 1.00 0.00 H new ATOM 273 N GLN A 546 -2.111 10.490 2.833 1.00 0.00 N ATOM 274 CA GLN A 546 -1.707 11.837 3.198 1.00 0.00 C ATOM 275 C GLN A 546 -1.852 12.779 2.001 1.00 0.00 C ATOM 276 O GLN A 546 -2.040 13.982 2.172 1.00 0.00 O ATOM 277 CB GLN A 546 -0.276 11.853 3.738 1.00 0.00 C ATOM 278 CG GLN A 546 0.119 10.480 4.285 1.00 0.00 C ATOM 279 CD GLN A 546 1.097 9.774 3.344 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.965 9.024 3.757 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.908 10.056 2.058 1.00 0.00 N ATOM 0 H GLN A 546 -1.437 9.983 2.259 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.364 12.189 3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.413 12.144 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.189 12.601 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.574 10.594 5.269 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -0.773 9.867 4.415 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.162 10.693 1.780 1.00 0.00 H new ATOM 0 HE22 GLN A 546 1.509 9.635 1.350 1.00 0.00 H new ATOM 290 N LEU A 547 -1.759 12.195 0.815 1.00 0.00 N ATOM 291 CA LEU A 547 -1.877 12.967 -0.410 1.00 0.00 C ATOM 292 C LEU A 547 -0.480 13.336 -0.912 1.00 0.00 C ATOM 293 O LEU A 547 -0.336 14.194 -1.781 1.00 0.00 O ATOM 294 CB LEU A 547 -2.793 14.174 -0.197 1.00 0.00 C ATOM 295 CG LEU A 547 -3.531 14.683 -1.437 1.00 0.00 C ATOM 296 CD1 LEU A 547 -5.028 14.382 -1.347 1.00 0.00 C ATOM 297 CD2 LEU A 547 -3.258 16.172 -1.663 1.00 0.00 C ATOM 0 H LEU A 547 -1.603 11.196 0.677 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.350 12.372 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.533 13.915 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.196 14.991 0.207 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.148 14.149 -2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -5.528 14.754 -2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -5.179 13.305 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -5.445 14.872 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -3.794 16.510 -2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -3.597 16.740 -0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -2.189 16.329 -1.804 1.00 0.00 H new ATOM 309 N THR A 548 0.514 12.669 -0.344 1.00 0.00 N ATOM 310 CA THR A 548 1.894 12.916 -0.723 1.00 0.00 C ATOM 311 C THR A 548 2.703 11.618 -0.669 1.00 0.00 C ATOM 312 O THR A 548 2.705 10.925 0.347 1.00 0.00 O ATOM 313 CB THR A 548 2.446 14.013 0.189 1.00 0.00 C ATOM 314 OG1 THR A 548 1.282 14.653 0.706 1.00 0.00 O ATOM 315 CG2 THR A 548 3.163 15.117 -0.590 1.00 0.00 C ATOM 0 H THR A 548 0.391 11.957 0.376 1.00 0.00 H new ATOM 0 HA THR A 548 1.964 13.264 -1.754 1.00 0.00 H new ATOM 0 HB THR A 548 3.134 13.573 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.548 15.378 1.310 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.535 15.870 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 548 3.999 14.688 -1.143 1.00 0.00 H new ATOM 0 HG23 THR A 548 2.466 15.581 -1.288 1.00 0.00 H new ATOM 323 N ALA A 549 3.370 11.328 -1.777 1.00 0.00 N ATOM 324 CA ALA A 549 4.180 10.126 -1.869 1.00 0.00 C ATOM 325 C ALA A 549 5.522 10.366 -1.175 1.00 0.00 C ATOM 326 O ALA A 549 6.383 9.487 -1.158 1.00 0.00 O ATOM 327 CB ALA A 549 4.346 9.733 -3.338 1.00 0.00 C ATOM 0 H ALA A 549 3.366 11.905 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 549 3.691 9.294 -1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.954 8.831 -3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.366 9.545 -3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.836 10.543 -3.878 1.00 0.00 H new ATOM 333 N ASP A 550 5.659 11.560 -0.618 1.00 0.00 N ATOM 334 CA ASP A 550 6.881 11.927 0.076 1.00 0.00 C ATOM 335 C ASP A 550 7.028 11.066 1.332 1.00 0.00 C ATOM 336 O ASP A 550 8.090 10.499 1.580 1.00 0.00 O ATOM 337 CB ASP A 550 6.850 13.394 0.509 1.00 0.00 C ATOM 338 CG ASP A 550 8.202 14.109 0.471 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.224 13.393 0.532 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.182 15.356 0.383 1.00 0.00 O ATOM 0 H ASP A 550 4.943 12.286 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 550 7.716 11.771 -0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.153 13.932 -0.134 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.455 13.449 1.524 1.00 0.00 H new ATOM 345 N GLN A 551 5.945 10.996 2.092 1.00 0.00 N ATOM 346 CA GLN A 551 5.939 10.214 3.317 1.00 0.00 C ATOM 347 C GLN A 551 5.993 8.720 2.992 1.00 0.00 C ATOM 348 O GLN A 551 6.692 7.960 3.662 1.00 0.00 O ATOM 349 CB GLN A 551 4.715 10.545 4.173 1.00 0.00 C ATOM 350 CG GLN A 551 4.638 12.045 4.462 1.00 0.00 C ATOM 351 CD GLN A 551 3.943 12.788 3.320 1.00 0.00 C ATOM 352 OE1 GLN A 551 4.539 13.576 2.604 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.652 12.495 3.189 1.00 0.00 N ATOM 0 H GLN A 551 5.065 11.468 1.883 1.00 0.00 H new ATOM 0 HA GLN A 551 6.826 10.473 3.895 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.809 10.223 3.659 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.763 9.992 5.111 1.00 0.00 H new ATOM 0 HG2 GLN A 551 4.096 12.212 5.393 1.00 0.00 H new ATOM 0 HG3 GLN A 551 5.643 12.444 4.602 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.214 11.826 3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.100 12.939 2.455 1.00 0.00 H new ATOM 362 N ILE A 552 5.247 8.342 1.965 1.00 0.00 N ATOM 363 CA ILE A 552 5.201 6.952 1.543 1.00 0.00 C ATOM 364 C ILE A 552 6.528 6.582 0.877 1.00 0.00 C ATOM 365 O ILE A 552 6.953 5.429 0.931 1.00 0.00 O ATOM 366 CB ILE A 552 3.978 6.700 0.660 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.698 6.651 1.496 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.161 5.436 -0.183 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.252 5.207 1.733 1.00 0.00 C ATOM 0 H ILE A 552 4.669 8.975 1.412 1.00 0.00 H new ATOM 0 HA ILE A 552 5.083 6.296 2.405 1.00 0.00 H new ATOM 0 HB ILE A 552 3.878 7.537 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.865 7.145 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.906 7.201 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.277 5.280 -0.802 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.036 5.549 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.300 4.577 0.474 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.340 5.201 2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.062 4.723 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 552 3.036 4.666 2.263 1.00 0.00 H new ATOM 381 N ALA A 553 7.145 7.582 0.265 1.00 0.00 N ATOM 382 CA ALA A 553 8.415 7.376 -0.411 1.00 0.00 C ATOM 383 C ALA A 553 9.463 6.927 0.609 1.00 0.00 C ATOM 384 O ALA A 553 10.407 6.217 0.263 1.00 0.00 O ATOM 385 CB ALA A 553 8.821 8.659 -1.138 1.00 0.00 C ATOM 0 H ALA A 553 6.789 8.537 0.223 1.00 0.00 H new ATOM 0 HA ALA A 553 8.327 6.591 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.773 8.504 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.058 8.919 -1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.922 9.470 -0.416 1.00 0.00 H new ATOM 391 N MET A 554 9.263 7.359 1.845 1.00 0.00 N ATOM 392 CA MET A 554 10.180 7.011 2.917 1.00 0.00 C ATOM 393 C MET A 554 9.906 5.597 3.435 1.00 0.00 C ATOM 394 O MET A 554 10.652 5.082 4.266 1.00 0.00 O ATOM 395 CB MET A 554 10.029 8.013 4.064 1.00 0.00 C ATOM 396 CG MET A 554 10.475 9.411 3.633 1.00 0.00 C ATOM 397 SD MET A 554 11.519 10.133 4.888 1.00 0.00 S ATOM 398 CE MET A 554 12.671 11.026 3.857 1.00 0.00 C ATOM 0 H MET A 554 8.479 7.947 2.128 1.00 0.00 H new ATOM 0 HA MET A 554 11.197 7.044 2.525 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.989 8.044 4.390 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.622 7.686 4.918 1.00 0.00 H new ATOM 0 HG2 MET A 554 11.015 9.354 2.688 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.604 10.044 3.465 1.00 0.00 H new ATOM 0 HE1 MET A 554 13.399 11.539 4.485 1.00 0.00 H new ATOM 0 HE2 MET A 554 13.188 10.327 3.199 1.00 0.00 H new ATOM 0 HE3 MET A 554 12.130 11.757 3.256 1.00 0.00 H new ATOM 408 N LEU A 555 8.835 5.011 2.922 1.00 0.00 N ATOM 409 CA LEU A 555 8.453 3.667 3.322 1.00 0.00 C ATOM 410 C LEU A 555 9.124 2.654 2.392 1.00 0.00 C ATOM 411 O LEU A 555 9.380 2.950 1.226 1.00 0.00 O ATOM 412 CB LEU A 555 6.930 3.536 3.377 1.00 0.00 C ATOM 413 CG LEU A 555 6.237 4.255 4.537 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.770 3.836 4.643 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.993 4.033 5.849 1.00 0.00 C ATOM 0 H LEU A 555 8.219 5.442 2.233 1.00 0.00 H new ATOM 0 HA LEU A 555 8.804 3.456 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.518 3.916 2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.678 2.477 3.429 1.00 0.00 H new ATOM 0 HG LEU A 555 6.252 5.326 4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.301 4.361 5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.252 4.087 3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.710 2.761 4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.480 4.554 6.657 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.031 2.967 6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 555 8.008 4.420 5.754 1.00 0.00 H new ATOM 427 N PRO A 556 9.397 1.447 2.958 1.00 0.00 N ATOM 428 CA PRO A 556 10.032 0.388 2.193 1.00 0.00 C ATOM 429 C PRO A 556 9.043 -0.254 1.218 1.00 0.00 C ATOM 430 O PRO A 556 7.850 0.041 1.256 1.00 0.00 O ATOM 431 CB PRO A 556 10.559 -0.587 3.233 1.00 0.00 C ATOM 432 CG PRO A 556 9.799 -0.281 4.514 1.00 0.00 C ATOM 433 CD PRO A 556 9.108 1.061 4.336 1.00 0.00 C ATOM 0 HA PRO A 556 10.842 0.753 1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.397 -1.618 2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.632 -0.463 3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.068 -1.063 4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.480 -0.250 5.364 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.035 0.980 4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.489 1.799 5.042 1.00 0.00 H new ATOM 441 N PRO A 557 9.590 -1.142 0.346 1.00 0.00 N ATOM 442 CA PRO A 557 8.769 -1.828 -0.637 1.00 0.00 C ATOM 443 C PRO A 557 7.937 -2.932 0.018 1.00 0.00 C ATOM 444 O PRO A 557 6.801 -3.179 -0.383 1.00 0.00 O ATOM 445 CB PRO A 557 9.752 -2.358 -1.669 1.00 0.00 C ATOM 446 CG PRO A 557 11.112 -2.354 -0.991 1.00 0.00 C ATOM 447 CD PRO A 557 11.000 -1.515 0.272 1.00 0.00 C ATOM 0 HA PRO A 557 8.036 -1.171 -1.105 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.478 -3.363 -1.989 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.758 -1.731 -2.560 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.420 -3.371 -0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.870 -1.942 -1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.307 -2.081 1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.640 -0.634 0.220 1.00 0.00 H new ATOM 455 N GLU A 558 8.535 -3.566 1.016 1.00 0.00 N ATOM 456 CA GLU A 558 7.862 -4.638 1.731 1.00 0.00 C ATOM 457 C GLU A 558 6.759 -4.069 2.626 1.00 0.00 C ATOM 458 O GLU A 558 6.033 -4.820 3.275 1.00 0.00 O ATOM 459 CB GLU A 558 8.860 -5.463 2.547 1.00 0.00 C ATOM 460 CG GLU A 558 8.186 -6.694 3.154 1.00 0.00 C ATOM 461 CD GLU A 558 9.226 -7.723 3.604 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.923 -8.252 2.713 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.299 -7.956 4.830 1.00 0.00 O ATOM 0 H GLU A 558 9.477 -3.358 1.346 1.00 0.00 H new ATOM 0 HA GLU A 558 7.402 -5.303 1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.687 -5.774 1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.283 -4.847 3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 558 7.573 -6.395 4.004 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.516 -7.145 2.421 1.00 0.00 H new ATOM 470 N GLN A 559 6.669 -2.747 2.631 1.00 0.00 N ATOM 471 CA GLN A 559 5.667 -2.069 3.435 1.00 0.00 C ATOM 472 C GLN A 559 4.699 -1.296 2.536 1.00 0.00 C ATOM 473 O GLN A 559 3.503 -1.229 2.819 1.00 0.00 O ATOM 474 CB GLN A 559 6.322 -1.142 4.460 1.00 0.00 C ATOM 475 CG GLN A 559 6.642 -1.894 5.754 1.00 0.00 C ATOM 476 CD GLN A 559 6.038 -1.181 6.966 1.00 0.00 C ATOM 477 OE1 GLN A 559 6.711 -0.486 7.709 1.00 0.00 O ATOM 478 NE2 GLN A 559 4.734 -1.392 7.123 1.00 0.00 N ATOM 0 H GLN A 559 7.274 -2.128 2.091 1.00 0.00 H new ATOM 0 HA GLN A 559 5.100 -2.821 3.984 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.238 -0.722 4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.657 -0.306 4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.253 -2.910 5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.722 -1.973 5.875 1.00 0.00 H new ATOM 0 HE21 GLN A 559 4.230 -1.985 6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 559 4.238 -0.960 7.903 1.00 0.00 H new ATOM 487 N ARG A 560 5.252 -0.732 1.473 1.00 0.00 N ATOM 488 CA ARG A 560 4.453 0.033 0.531 1.00 0.00 C ATOM 489 C ARG A 560 3.158 -0.714 0.204 1.00 0.00 C ATOM 490 O ARG A 560 2.065 -0.183 0.396 1.00 0.00 O ATOM 491 CB ARG A 560 5.225 0.292 -0.764 1.00 0.00 C ATOM 492 CG ARG A 560 6.395 1.249 -0.522 1.00 0.00 C ATOM 493 CD ARG A 560 6.268 2.501 -1.393 1.00 0.00 C ATOM 494 NE ARG A 560 5.853 2.125 -2.762 1.00 0.00 N ATOM 495 CZ ARG A 560 5.593 3.007 -3.737 1.00 0.00 C ATOM 496 NH1 ARG A 560 5.705 4.321 -3.499 1.00 0.00 N ATOM 497 NH2 ARG A 560 5.222 2.575 -4.950 1.00 0.00 N ATOM 0 H ARG A 560 6.244 -0.789 1.243 1.00 0.00 H new ATOM 0 HA ARG A 560 4.217 0.990 0.997 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.598 -0.651 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.555 0.713 -1.513 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.425 1.535 0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 560 7.335 0.743 -0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.539 3.184 -0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.221 3.030 -1.425 1.00 0.00 H new ATOM 0 HE ARG A 560 5.759 1.132 -2.977 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.988 4.650 -2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 560 5.507 4.992 -4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 560 5.137 1.575 -5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 560 5.024 3.246 -5.692 1.00 0.00 H new ATOM 511 N GLN A 561 3.324 -1.934 -0.286 1.00 0.00 N ATOM 512 CA GLN A 561 2.182 -2.759 -0.642 1.00 0.00 C ATOM 513 C GLN A 561 1.311 -3.020 0.589 1.00 0.00 C ATOM 514 O GLN A 561 0.105 -3.229 0.467 1.00 0.00 O ATOM 515 CB GLN A 561 2.634 -4.073 -1.283 1.00 0.00 C ATOM 516 CG GLN A 561 1.490 -4.723 -2.064 1.00 0.00 C ATOM 517 CD GLN A 561 1.299 -6.182 -1.644 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.300 -7.094 -2.454 1.00 0.00 O ATOM 519 NE2 GLN A 561 1.135 -6.350 -0.335 1.00 0.00 N ATOM 0 H GLN A 561 4.232 -2.371 -0.445 1.00 0.00 H new ATOM 0 HA GLN A 561 1.584 -2.221 -1.378 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.475 -3.886 -1.951 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.986 -4.757 -0.511 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.567 -4.168 -1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.700 -4.673 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 561 1.145 -5.542 0.288 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.000 -7.286 0.046 1.00 0.00 H new ATOM 528 N SER A 562 1.957 -2.999 1.746 1.00 0.00 N ATOM 529 CA SER A 562 1.256 -3.231 2.998 1.00 0.00 C ATOM 530 C SER A 562 -0.053 -2.440 3.019 1.00 0.00 C ATOM 531 O SER A 562 -1.051 -2.899 3.572 1.00 0.00 O ATOM 532 CB SER A 562 2.128 -2.849 4.195 1.00 0.00 C ATOM 533 OG SER A 562 1.748 -3.549 5.377 1.00 0.00 O ATOM 0 H SER A 562 2.957 -2.825 1.843 1.00 0.00 H new ATOM 0 HA SER A 562 1.030 -4.295 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.172 -3.064 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.054 -1.776 4.370 1.00 0.00 H new ATOM 0 HG SER A 562 2.329 -3.279 6.118 1.00 0.00 H new ATOM 539 N ILE A 563 -0.006 -1.263 2.411 1.00 0.00 N ATOM 540 CA ILE A 563 -1.176 -0.404 2.353 1.00 0.00 C ATOM 541 C ILE A 563 -2.290 -1.116 1.584 1.00 0.00 C ATOM 542 O ILE A 563 -3.454 -1.060 1.976 1.00 0.00 O ATOM 543 CB ILE A 563 -0.807 0.965 1.776 1.00 0.00 C ATOM 544 CG1 ILE A 563 0.358 1.589 2.546 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.027 1.888 1.732 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.142 2.643 3.536 1.00 0.00 C ATOM 0 H ILE A 563 0.824 -0.885 1.955 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.556 -0.210 3.356 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.473 0.824 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 563 0.903 0.811 3.081 1.00 0.00 H new ATOM 0 HG13 ILE A 563 1.058 2.045 1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.738 2.854 1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.799 1.441 1.105 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.415 2.027 2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 563 0.706 3.071 4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.665 3.431 2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -0.823 2.178 4.249 1.00 0.00 H new ATOM 558 N LEU A 564 -1.893 -1.770 0.502 1.00 0.00 N ATOM 559 CA LEU A 564 -2.844 -2.493 -0.326 1.00 0.00 C ATOM 560 C LEU A 564 -3.502 -3.596 0.505 1.00 0.00 C ATOM 561 O LEU A 564 -4.700 -3.843 0.377 1.00 0.00 O ATOM 562 CB LEU A 564 -2.165 -3.004 -1.599 1.00 0.00 C ATOM 563 CG LEU A 564 -2.955 -4.031 -2.413 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.591 -3.951 -3.897 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.762 -5.441 -1.851 1.00 0.00 C ATOM 0 H LEU A 564 -0.926 -1.814 0.180 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.640 -1.828 -0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.949 -2.149 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.207 -3.446 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.015 -3.792 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.166 -4.691 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.820 -2.955 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.527 -4.150 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.334 -6.152 -2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.705 -5.705 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.109 -5.472 -0.818 1.00 0.00 H new ATOM 577 N ILE A 565 -2.690 -4.229 1.339 1.00 0.00 N ATOM 578 CA ILE A 565 -3.179 -5.299 2.191 1.00 0.00 C ATOM 579 C ILE A 565 -4.197 -4.732 3.182 1.00 0.00 C ATOM 580 O ILE A 565 -5.288 -5.280 3.339 1.00 0.00 O ATOM 581 CB ILE A 565 -2.011 -6.028 2.859 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.104 -6.682 1.815 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.514 -7.037 3.893 1.00 0.00 C ATOM 584 CD1 ILE A 565 0.260 -7.030 2.414 1.00 0.00 C ATOM 0 H ILE A 565 -1.697 -4.021 1.443 1.00 0.00 H new ATOM 0 HA ILE A 565 -3.697 -6.052 1.597 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.410 -5.292 3.393 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -1.578 -7.586 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.972 -6.007 0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -1.664 -7.541 4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.086 -6.516 4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.151 -7.773 3.403 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.885 -7.494 1.651 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.742 -6.121 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 565 0.127 -7.724 3.244 1.00 0.00 H new ATOM 596 N LEU A 566 -3.806 -3.642 3.825 1.00 0.00 N ATOM 597 CA LEU A 566 -4.671 -2.994 4.796 1.00 0.00 C ATOM 598 C LEU A 566 -5.864 -2.367 4.072 1.00 0.00 C ATOM 599 O LEU A 566 -6.974 -2.344 4.602 1.00 0.00 O ATOM 600 CB LEU A 566 -3.875 -2.000 5.644 1.00 0.00 C ATOM 601 CG LEU A 566 -3.908 -2.231 7.156 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.616 -2.894 7.638 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.197 -0.928 7.904 1.00 0.00 C ATOM 0 H LEU A 566 -2.901 -3.191 3.692 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.072 -3.726 5.497 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.836 -2.023 5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.251 -0.997 5.441 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.725 -2.918 7.378 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.666 -3.047 8.716 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.493 -3.856 7.140 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.767 -2.252 7.401 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.215 -1.121 8.977 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.418 -0.199 7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.164 -0.535 7.590 1.00 0.00 H new ATOM 615 N LYS A 567 -5.595 -1.875 2.872 1.00 0.00 N ATOM 616 CA LYS A 567 -6.633 -1.249 2.070 1.00 0.00 C ATOM 617 C LYS A 567 -7.720 -2.280 1.758 1.00 0.00 C ATOM 618 O LYS A 567 -8.904 -1.946 1.719 1.00 0.00 O ATOM 619 CB LYS A 567 -6.028 -0.597 0.825 1.00 0.00 C ATOM 620 CG LYS A 567 -5.817 0.903 1.040 1.00 0.00 C ATOM 621 CD LYS A 567 -5.353 1.193 2.469 1.00 0.00 C ATOM 622 CE LYS A 567 -6.479 1.817 3.295 1.00 0.00 C ATOM 623 NZ LYS A 567 -5.963 2.940 4.109 1.00 0.00 N ATOM 0 H LYS A 567 -4.673 -1.897 2.435 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.109 -0.441 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.076 -1.072 0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.685 -0.757 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -5.077 1.275 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -6.746 1.437 0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -5.020 0.269 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -4.497 1.867 2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -7.269 2.172 2.634 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -6.922 1.063 3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -6.740 3.352 4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -5.225 2.591 4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -5.561 3.667 3.483 1.00 0.00 H new ATOM 637 N GLU A 568 -7.280 -3.511 1.544 1.00 0.00 N ATOM 638 CA GLU A 568 -8.201 -4.592 1.236 1.00 0.00 C ATOM 639 C GLU A 568 -9.172 -4.809 2.399 1.00 0.00 C ATOM 640 O GLU A 568 -10.331 -5.163 2.187 1.00 0.00 O ATOM 641 CB GLU A 568 -7.445 -5.879 0.905 1.00 0.00 C ATOM 642 CG GLU A 568 -7.365 -6.798 2.126 1.00 0.00 C ATOM 643 CD GLU A 568 -8.628 -7.651 2.254 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.711 -8.656 1.515 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.483 -7.280 3.087 1.00 0.00 O ATOM 0 H GLU A 568 -6.298 -3.784 1.578 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.778 -4.312 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -7.944 -6.398 0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.439 -5.636 0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.492 -7.445 2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -7.233 -6.200 3.028 1.00 0.00 H new ATOM 652 N GLN A 569 -8.662 -4.589 3.602 1.00 0.00 N ATOM 653 CA GLN A 569 -9.469 -4.756 4.799 1.00 0.00 C ATOM 654 C GLN A 569 -10.667 -3.805 4.769 1.00 0.00 C ATOM 655 O GLN A 569 -11.769 -4.176 5.170 1.00 0.00 O ATOM 656 CB GLN A 569 -8.630 -4.542 6.060 1.00 0.00 C ATOM 657 CG GLN A 569 -7.526 -5.595 6.169 1.00 0.00 C ATOM 658 CD GLN A 569 -6.387 -5.104 7.066 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.553 -4.231 7.902 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.225 -5.713 6.846 1.00 0.00 N ATOM 0 H GLN A 569 -7.700 -4.297 3.774 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.844 -5.779 4.821 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -8.187 -3.546 6.042 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.271 -4.590 6.940 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -7.939 -6.520 6.573 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.139 -5.825 5.176 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.156 -6.436 6.130 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.403 -5.457 7.393 1.00 0.00 H new ATOM 669 N ILE A 570 -10.411 -2.597 4.289 1.00 0.00 N ATOM 670 CA ILE A 570 -11.454 -1.589 4.202 1.00 0.00 C ATOM 671 C ILE A 570 -12.559 -2.086 3.267 1.00 0.00 C ATOM 672 O ILE A 570 -13.743 -1.905 3.548 1.00 0.00 O ATOM 673 CB ILE A 570 -10.862 -0.239 3.792 1.00 0.00 C ATOM 674 CG1 ILE A 570 -10.020 0.356 4.922 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.958 0.721 3.326 1.00 0.00 C ATOM 676 CD1 ILE A 570 -9.394 1.686 4.497 1.00 0.00 C ATOM 0 H ILE A 570 -9.496 -2.293 3.956 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.910 -1.427 5.179 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.195 -0.401 2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.643 0.508 5.803 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.235 -0.346 5.204 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.511 1.673 3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.477 0.292 2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.669 0.883 4.136 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -8.801 2.088 5.318 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.753 1.526 3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -10.182 2.393 4.239 1.00 0.00 H new ATOM 688 N GLN A 571 -12.133 -2.702 2.174 1.00 0.00 N ATOM 689 CA GLN A 571 -13.072 -3.225 1.196 1.00 0.00 C ATOM 690 C GLN A 571 -13.902 -4.355 1.809 1.00 0.00 C ATOM 691 O GLN A 571 -15.111 -4.427 1.597 1.00 0.00 O ATOM 692 CB GLN A 571 -12.344 -3.701 -0.063 1.00 0.00 C ATOM 693 CG GLN A 571 -12.170 -2.555 -1.061 1.00 0.00 C ATOM 694 CD GLN A 571 -11.760 -1.264 -0.349 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.555 -0.603 0.299 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.479 -0.944 -0.504 1.00 0.00 N ATOM 0 H GLN A 571 -11.150 -2.851 1.944 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.748 -2.421 0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.368 -4.104 0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -12.906 -4.511 -0.528 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -11.414 -2.823 -1.799 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.102 -2.395 -1.603 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -9.868 -1.542 -1.060 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.108 -0.101 -0.067 1.00 0.00 H new ATOM 705 N LYS A 572 -13.219 -5.209 2.557 1.00 0.00 N ATOM 706 CA LYS A 572 -13.878 -6.332 3.202 1.00 0.00 C ATOM 707 C LYS A 572 -14.214 -7.392 2.152 1.00 0.00 C ATOM 708 O LYS A 572 -15.384 -7.622 1.849 1.00 0.00 O ATOM 709 CB LYS A 572 -15.090 -5.853 4.004 1.00 0.00 C ATOM 710 CG LYS A 572 -14.870 -6.055 5.504 1.00 0.00 C ATOM 711 CD LYS A 572 -16.103 -5.626 6.302 1.00 0.00 C ATOM 712 CE LYS A 572 -16.038 -6.151 7.737 1.00 0.00 C ATOM 713 NZ LYS A 572 -17.168 -7.067 8.007 1.00 0.00 N ATOM 0 H LYS A 572 -12.216 -5.146 2.731 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.212 -6.801 3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.273 -4.798 3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -15.979 -6.398 3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.649 -7.103 5.705 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -14.004 -5.479 5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -16.174 -4.538 6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -17.004 -6.000 5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -15.094 -6.672 7.897 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -16.064 -5.316 8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -17.108 -7.414 8.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -18.066 -6.559 7.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -17.126 -7.873 7.351 1.00 0.00 H new