USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 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= -16.3! C(o=-15!,f=-20!) USER MOD Set 1.2: A 548 THR OG1 : rot 89:sc= 1.52 USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot -58:sc= 1.17 USER MOD Single : A 533 GLN :FLIP amide:sc= -0.0803 F(o=-2.5!,f=-0.08) USER MOD Single : A 535 HIS : no HD1:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -154:sc= -5.57! (180deg=-7.1!) USER MOD Single : A 543 GLN :FLIP amide:sc= -0.872 F(o=-2!,f=-0.87) USER MOD Single : A 551 GLN : amide:sc= -2.39! C(o=-2.4!,f=-4.3!) USER MOD Single : A 554 MET CE :methyl -168:sc= 0 (180deg=-0.103) USER MOD Single : A 559 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 561 GLN :FLIP amide:sc= -2.78! C(o=-6.6!,f=-2.8!) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ -134:sc= -0.296 (180deg=-1.05) USER MOD Single : A 569 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 571 GLN :FLIP amide:sc= -0.941 F(o=-2!,f=-0.94) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 2.671 -10.215 -10.286 1.00 0.00 N ATOM 19 CA MET A 530 2.381 -8.932 -9.668 1.00 0.00 C ATOM 20 C MET A 530 3.401 -7.875 -10.095 1.00 0.00 C ATOM 21 O MET A 530 3.058 -6.705 -10.256 1.00 0.00 O ATOM 22 CB MET A 530 2.407 -9.081 -8.146 1.00 0.00 C ATOM 23 CG MET A 530 1.015 -9.408 -7.603 1.00 0.00 C ATOM 24 SD MET A 530 1.133 -9.950 -5.906 1.00 0.00 S ATOM 25 CE MET A 530 0.864 -11.702 -6.120 1.00 0.00 C ATOM 0 HA MET A 530 1.392 -8.608 -9.993 1.00 0.00 H new ATOM 0 HB2 MET A 530 3.105 -9.870 -7.866 1.00 0.00 H new ATOM 0 HB3 MET A 530 2.770 -8.159 -7.693 1.00 0.00 H new ATOM 0 HG2 MET A 530 0.374 -8.529 -7.669 1.00 0.00 H new ATOM 0 HG3 MET A 530 0.552 -10.186 -8.210 1.00 0.00 H new ATOM 0 HE1 MET A 530 0.905 -12.198 -5.150 1.00 0.00 H new ATOM 0 HE2 MET A 530 -0.115 -11.867 -6.571 1.00 0.00 H new ATOM 0 HE3 MET A 530 1.637 -12.112 -6.770 1.00 0.00 H new ATOM 35 N THR A 531 4.636 -8.325 -10.267 1.00 0.00 N ATOM 36 CA THR A 531 5.708 -7.433 -10.673 1.00 0.00 C ATOM 37 C THR A 531 5.936 -6.355 -9.611 1.00 0.00 C ATOM 38 O THR A 531 5.319 -6.387 -8.547 1.00 0.00 O ATOM 39 CB THR A 531 5.355 -6.864 -12.049 1.00 0.00 C ATOM 40 OG1 THR A 531 4.751 -5.606 -11.760 1.00 0.00 O ATOM 41 CG2 THR A 531 4.248 -7.659 -12.744 1.00 0.00 C ATOM 0 H THR A 531 4.917 -9.296 -10.132 1.00 0.00 H new ATOM 0 HA THR A 531 6.655 -7.967 -10.759 1.00 0.00 H new ATOM 0 HB THR A 531 6.245 -6.856 -12.678 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.969 -5.743 -11.185 1.00 0.00 H new ATOM 0 HG21 THR A 531 4.036 -7.214 -13.716 1.00 0.00 H new ATOM 0 HG22 THR A 531 4.572 -8.691 -12.880 1.00 0.00 H new ATOM 0 HG23 THR A 531 3.347 -7.640 -12.131 1.00 0.00 H new ATOM 49 N PRO A 532 6.847 -5.403 -9.944 1.00 0.00 N ATOM 50 CA PRO A 532 7.164 -4.317 -9.032 1.00 0.00 C ATOM 51 C PRO A 532 6.039 -3.281 -9.001 1.00 0.00 C ATOM 52 O PRO A 532 5.947 -2.487 -8.066 1.00 0.00 O ATOM 53 CB PRO A 532 8.481 -3.751 -9.536 1.00 0.00 C ATOM 54 CG PRO A 532 8.617 -4.229 -10.973 1.00 0.00 C ATOM 55 CD PRO A 532 7.597 -5.333 -11.195 1.00 0.00 C ATOM 0 HA PRO A 532 7.260 -4.650 -7.998 1.00 0.00 H new ATOM 0 HB2 PRO A 532 8.483 -2.662 -9.485 1.00 0.00 H new ATOM 0 HB3 PRO A 532 9.315 -4.101 -8.927 1.00 0.00 H new ATOM 0 HG2 PRO A 532 8.446 -3.406 -11.667 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.626 -4.598 -11.159 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.943 -5.104 -12.036 1.00 0.00 H new ATOM 0 HD3 PRO A 532 8.084 -6.282 -11.418 1.00 0.00 H new ATOM 63 N GLN A 533 5.212 -3.321 -10.035 1.00 0.00 N ATOM 64 CA GLN A 533 4.097 -2.395 -10.139 1.00 0.00 C ATOM 65 C GLN A 533 3.064 -2.683 -9.048 1.00 0.00 C ATOM 66 O GLN A 533 2.479 -1.761 -8.483 1.00 0.00 O ATOM 67 CB GLN A 533 3.459 -2.458 -11.528 1.00 0.00 C ATOM 68 CG GLN A 533 2.140 -1.684 -11.561 1.00 0.00 C ATOM 69 CD GLN A 533 0.971 -2.608 -11.909 1.00 0.00 C ATOM 70 OE1 GLN A 533 0.944 -3.735 -11.203 1.00 0.00 O flip ATOM 71 NE2 GLN A 533 0.148 -2.316 -12.761 1.00 0.00 N flip ATOM 0 H GLN A 533 5.292 -3.981 -10.809 1.00 0.00 H new ATOM 0 HA GLN A 533 4.476 -1.383 -9.995 1.00 0.00 H new ATOM 0 HB2 GLN A 533 4.146 -2.045 -12.267 1.00 0.00 H new ATOM 0 HB3 GLN A 533 3.282 -3.498 -11.804 1.00 0.00 H new ATOM 0 HG2 GLN A 533 1.964 -1.218 -10.592 1.00 0.00 H new ATOM 0 HG3 GLN A 533 2.204 -0.880 -12.295 1.00 0.00 H new ATOM 0 HE21 GLN A 533 0.228 -1.434 -13.266 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -0.620 -2.954 -12.968 1.00 0.00 H new ATOM 80 N ASP A 534 2.873 -3.967 -8.783 1.00 0.00 N ATOM 81 CA ASP A 534 1.921 -4.389 -7.770 1.00 0.00 C ATOM 82 C ASP A 534 2.317 -3.784 -6.421 1.00 0.00 C ATOM 83 O ASP A 534 1.457 -3.372 -5.644 1.00 0.00 O ATOM 84 CB ASP A 534 1.912 -5.911 -7.621 1.00 0.00 C ATOM 85 CG ASP A 534 0.911 -6.456 -6.600 1.00 0.00 C ATOM 86 OD1 ASP A 534 -0.302 -6.295 -6.854 1.00 0.00 O ATOM 87 OD2 ASP A 534 1.381 -7.021 -5.590 1.00 0.00 O ATOM 0 H ASP A 534 3.362 -4.729 -9.253 1.00 0.00 H new ATOM 0 HA ASP A 534 0.931 -4.052 -8.077 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.695 -6.355 -8.593 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.912 -6.239 -7.337 1.00 0.00 H new ATOM 92 N HIS A 535 3.621 -3.750 -6.184 1.00 0.00 N ATOM 93 CA HIS A 535 4.141 -3.203 -4.943 1.00 0.00 C ATOM 94 C HIS A 535 3.950 -1.685 -4.931 1.00 0.00 C ATOM 95 O HIS A 535 3.845 -1.078 -3.867 1.00 0.00 O ATOM 96 CB HIS A 535 5.599 -3.618 -4.736 1.00 0.00 C ATOM 97 CG HIS A 535 5.843 -5.101 -4.887 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.011 -6.058 -4.334 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.833 -5.780 -5.535 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.488 -7.255 -4.640 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.617 -7.081 -5.385 1.00 0.00 N ATOM 0 H HIS A 535 4.332 -4.092 -6.830 1.00 0.00 H new ATOM 0 HA HIS A 535 3.584 -3.611 -4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 535 6.223 -3.083 -5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.917 -3.307 -3.741 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.653 -5.334 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 535 5.058 -8.203 -4.350 1.00 0.00 H new ATOM 0 HE2 HIS A 535 7.199 -7.828 -5.764 1.00 0.00 H new ATOM 109 N GLU A 536 3.910 -1.117 -6.127 1.00 0.00 N ATOM 110 CA GLU A 536 3.733 0.319 -6.267 1.00 0.00 C ATOM 111 C GLU A 536 2.244 0.672 -6.268 1.00 0.00 C ATOM 112 O GLU A 536 1.874 1.817 -6.526 1.00 0.00 O ATOM 113 CB GLU A 536 4.419 0.835 -7.534 1.00 0.00 C ATOM 114 CG GLU A 536 4.793 2.311 -7.392 1.00 0.00 C ATOM 115 CD GLU A 536 6.308 2.504 -7.489 1.00 0.00 C ATOM 116 OE1 GLU A 536 6.859 2.147 -8.553 1.00 0.00 O ATOM 117 OE2 GLU A 536 6.881 3.005 -6.497 1.00 0.00 O ATOM 0 H GLU A 536 3.997 -1.624 -7.008 1.00 0.00 H new ATOM 0 HA GLU A 536 4.203 0.808 -5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 536 5.315 0.247 -7.732 1.00 0.00 H new ATOM 0 HB3 GLU A 536 3.756 0.705 -8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 536 4.298 2.892 -8.170 1.00 0.00 H new ATOM 0 HG3 GLU A 536 4.435 2.690 -6.435 1.00 0.00 H new ATOM 124 N LYS A 537 1.430 -0.331 -5.975 1.00 0.00 N ATOM 125 CA LYS A 537 -0.010 -0.140 -5.938 1.00 0.00 C ATOM 126 C LYS A 537 -0.375 0.721 -4.728 1.00 0.00 C ATOM 127 O LYS A 537 -1.432 1.350 -4.705 1.00 0.00 O ATOM 128 CB LYS A 537 -0.730 -1.490 -5.973 1.00 0.00 C ATOM 129 CG LYS A 537 -0.589 -2.152 -7.345 1.00 0.00 C ATOM 130 CD LYS A 537 -1.635 -1.615 -8.324 1.00 0.00 C ATOM 131 CE LYS A 537 -2.689 -2.679 -8.638 1.00 0.00 C ATOM 132 NZ LYS A 537 -3.817 -2.084 -9.388 1.00 0.00 N ATOM 0 H LYS A 537 1.740 -1.279 -5.761 1.00 0.00 H new ATOM 0 HA LYS A 537 -0.346 0.398 -6.825 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.319 -2.145 -5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.785 -1.349 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 537 0.411 -1.970 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.700 -3.232 -7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.117 -0.734 -7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -1.147 -1.298 -9.246 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.240 -3.483 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -3.054 -3.123 -7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -4.524 -2.819 -9.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.255 -1.332 -8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -3.467 -1.682 -10.281 1.00 0.00 H new ATOM 146 N ALA A 538 0.519 0.721 -3.750 1.00 0.00 N ATOM 147 CA ALA A 538 0.304 1.494 -2.539 1.00 0.00 C ATOM 148 C ALA A 538 0.259 2.983 -2.891 1.00 0.00 C ATOM 149 O ALA A 538 -0.452 3.754 -2.249 1.00 0.00 O ATOM 150 CB ALA A 538 1.401 1.169 -1.524 1.00 0.00 C ATOM 0 H ALA A 538 1.394 0.198 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.651 1.233 -2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.240 1.749 -0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.373 0.106 -1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.374 1.420 -1.947 1.00 0.00 H new ATOM 156 N ALA A 539 1.026 3.341 -3.910 1.00 0.00 N ATOM 157 CA ALA A 539 1.083 4.723 -4.354 1.00 0.00 C ATOM 158 C ALA A 539 -0.333 5.210 -4.672 1.00 0.00 C ATOM 159 O ALA A 539 -0.672 6.360 -4.399 1.00 0.00 O ATOM 160 CB ALA A 539 2.021 4.834 -5.558 1.00 0.00 C ATOM 0 H ALA A 539 1.613 2.698 -4.441 1.00 0.00 H new ATOM 0 HA ALA A 539 1.484 5.363 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 539 2.064 5.871 -5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 539 3.020 4.503 -5.273 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.648 4.207 -6.368 1.00 0.00 H new ATOM 166 N LEU A 540 -1.120 4.310 -5.242 1.00 0.00 N ATOM 167 CA LEU A 540 -2.490 4.634 -5.599 1.00 0.00 C ATOM 168 C LEU A 540 -3.316 4.814 -4.324 1.00 0.00 C ATOM 169 O LEU A 540 -4.240 5.625 -4.288 1.00 0.00 O ATOM 170 CB LEU A 540 -3.058 3.583 -6.556 1.00 0.00 C ATOM 171 CG LEU A 540 -4.563 3.330 -6.458 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.354 4.607 -6.750 1.00 0.00 C ATOM 173 CD2 LEU A 540 -4.986 2.174 -7.367 1.00 0.00 C ATOM 0 H LEU A 540 -0.835 3.356 -5.465 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.529 5.579 -6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -2.827 3.887 -7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.539 2.641 -6.379 1.00 0.00 H new ATOM 0 HG LEU A 540 -4.793 3.035 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.421 4.399 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.082 5.377 -6.028 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.123 4.956 -7.757 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.061 2.016 -7.278 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -4.739 2.415 -8.401 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -4.460 1.267 -7.071 1.00 0.00 H new ATOM 185 N ILE A 541 -2.953 4.045 -3.309 1.00 0.00 N ATOM 186 CA ILE A 541 -3.649 4.109 -2.035 1.00 0.00 C ATOM 187 C ILE A 541 -3.077 5.259 -1.204 1.00 0.00 C ATOM 188 O ILE A 541 -3.744 5.776 -0.309 1.00 0.00 O ATOM 189 CB ILE A 541 -3.597 2.754 -1.326 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.126 1.641 -2.233 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.339 2.805 0.011 1.00 0.00 C ATOM 192 CD1 ILE A 541 -5.637 1.469 -2.066 1.00 0.00 C ATOM 0 H ILE A 541 -2.186 3.374 -3.342 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.707 4.321 -2.190 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.555 2.523 -1.106 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -3.896 1.874 -3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -3.621 0.704 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.286 1.829 0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.878 3.554 0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.382 3.069 -0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -5.987 0.672 -2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -5.862 1.212 -1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -6.140 2.400 -2.326 1.00 0.00 H new ATOM 204 N MET A 542 -1.846 5.627 -1.529 1.00 0.00 N ATOM 205 CA MET A 542 -1.176 6.707 -0.824 1.00 0.00 C ATOM 206 C MET A 542 -1.994 7.998 -0.895 1.00 0.00 C ATOM 207 O MET A 542 -2.016 8.776 0.057 1.00 0.00 O ATOM 208 CB MET A 542 0.204 6.942 -1.442 1.00 0.00 C ATOM 209 CG MET A 542 0.799 8.269 -0.966 1.00 0.00 C ATOM 210 SD MET A 542 0.712 9.480 -2.274 1.00 0.00 S ATOM 211 CE MET A 542 1.606 8.617 -3.556 1.00 0.00 C ATOM 0 H MET A 542 -1.295 5.196 -2.271 1.00 0.00 H new ATOM 0 HA MET A 542 -1.071 6.422 0.223 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.871 6.123 -1.173 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.124 6.944 -2.529 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.257 8.627 -0.091 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.836 8.124 -0.662 1.00 0.00 H new ATOM 0 HE1 MET A 542 2.046 9.340 -4.243 1.00 0.00 H new ATOM 0 HE2 MET A 542 2.397 8.016 -3.107 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.922 7.967 -4.102 1.00 0.00 H new ATOM 221 N GLN A 543 -2.646 8.186 -2.033 1.00 0.00 N ATOM 222 CA GLN A 543 -3.463 9.369 -2.240 1.00 0.00 C ATOM 223 C GLN A 543 -4.706 9.319 -1.350 1.00 0.00 C ATOM 224 O GLN A 543 -5.135 10.342 -0.818 1.00 0.00 O ATOM 225 CB GLN A 543 -3.850 9.517 -3.713 1.00 0.00 C ATOM 226 CG GLN A 543 -2.610 9.717 -4.588 1.00 0.00 C ATOM 227 CD GLN A 543 -2.779 9.029 -5.944 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.159 7.757 -5.861 1.00 0.00 O flip ATOM 229 NE2 GLN A 543 -2.578 9.614 -6.995 1.00 0.00 N flip ATOM 0 H GLN A 543 -2.625 7.539 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.876 10.244 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.392 8.630 -4.041 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.524 10.365 -3.832 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.433 10.782 -4.736 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -1.733 9.316 -4.080 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -2.288 10.592 -6.987 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -2.700 9.125 -7.882 1.00 0.00 H new ATOM 238 N VAL A 544 -5.251 8.119 -1.215 1.00 0.00 N ATOM 239 CA VAL A 544 -6.436 7.922 -0.398 1.00 0.00 C ATOM 240 C VAL A 544 -6.119 8.295 1.052 1.00 0.00 C ATOM 241 O VAL A 544 -6.982 8.797 1.770 1.00 0.00 O ATOM 242 CB VAL A 544 -6.942 6.486 -0.548 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.271 6.294 0.186 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.071 6.101 -2.023 1.00 0.00 C ATOM 0 H VAL A 544 -4.893 7.273 -1.658 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.243 8.574 -0.733 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.207 5.823 -0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.609 5.265 0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.135 6.508 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -9.017 6.972 -0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.432 5.076 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.775 6.772 -2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.097 6.180 -2.506 1.00 0.00 H new ATOM 254 N LEU A 545 -4.878 8.036 1.438 1.00 0.00 N ATOM 255 CA LEU A 545 -4.436 8.339 2.789 1.00 0.00 C ATOM 256 C LEU A 545 -4.495 9.851 3.013 1.00 0.00 C ATOM 257 O LEU A 545 -5.572 10.411 3.212 1.00 0.00 O ATOM 258 CB LEU A 545 -3.057 7.732 3.050 1.00 0.00 C ATOM 259 CG LEU A 545 -2.468 7.978 4.441 1.00 0.00 C ATOM 260 CD1 LEU A 545 -3.248 7.211 5.510 1.00 0.00 C ATOM 261 CD2 LEU A 545 -0.975 7.645 4.471 1.00 0.00 C ATOM 0 H LEU A 545 -4.165 7.620 0.839 1.00 0.00 H new ATOM 0 HA LEU A 545 -5.103 7.882 3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -3.119 6.656 2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -2.362 8.126 2.308 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.566 9.039 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.809 7.403 6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -4.287 7.539 5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -3.204 6.143 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -0.581 7.829 5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.831 6.596 4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -0.448 8.273 3.753 1.00 0.00 H new ATOM 273 N GLN A 546 -3.324 10.469 2.975 1.00 0.00 N ATOM 274 CA GLN A 546 -3.229 11.905 3.172 1.00 0.00 C ATOM 275 C GLN A 546 -2.903 12.602 1.849 1.00 0.00 C ATOM 276 O GLN A 546 -3.205 13.781 1.673 1.00 0.00 O ATOM 277 CB GLN A 546 -2.188 12.245 4.241 1.00 0.00 C ATOM 278 CG GLN A 546 -0.861 11.538 3.958 1.00 0.00 C ATOM 279 CD GLN A 546 -0.263 12.005 2.629 1.00 0.00 C ATOM 280 OE1 GLN A 546 -0.183 13.187 2.336 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.150 11.015 1.844 1.00 0.00 N ATOM 0 H GLN A 546 -2.433 10.001 2.811 1.00 0.00 H new ATOM 0 HA GLN A 546 -4.195 12.268 3.524 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -2.031 13.323 4.271 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -2.559 11.950 5.222 1.00 0.00 H new ATOM 0 HG2 GLN A 546 -0.159 11.738 4.767 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -1.018 10.460 3.931 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.054 10.047 2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.563 11.223 0.935 1.00 0.00 H new ATOM 290 N LEU A 547 -2.291 11.842 0.952 1.00 0.00 N ATOM 291 CA LEU A 547 -1.921 12.372 -0.350 1.00 0.00 C ATOM 292 C LEU A 547 -0.638 13.194 -0.215 1.00 0.00 C ATOM 293 O LEU A 547 -0.671 14.330 0.256 1.00 0.00 O ATOM 294 CB LEU A 547 -3.087 13.148 -0.964 1.00 0.00 C ATOM 295 CG LEU A 547 -2.918 14.667 -1.035 1.00 0.00 C ATOM 296 CD1 LEU A 547 -1.768 15.047 -1.970 1.00 0.00 C ATOM 297 CD2 LEU A 547 -4.230 15.347 -1.434 1.00 0.00 C ATOM 0 H LEU A 547 -2.042 10.864 1.101 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.708 11.560 -1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.255 12.773 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -3.986 12.929 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 547 -2.658 15.029 -0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.669 16.132 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.840 14.609 -1.602 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.974 14.671 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -4.082 16.426 -1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -4.545 14.985 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.999 15.115 -0.697 1.00 0.00 H new ATOM 309 N THR A 548 0.462 12.589 -0.637 1.00 0.00 N ATOM 310 CA THR A 548 1.754 13.251 -0.569 1.00 0.00 C ATOM 311 C THR A 548 2.810 12.437 -1.319 1.00 0.00 C ATOM 312 O THR A 548 3.615 12.995 -2.064 1.00 0.00 O ATOM 313 CB THR A 548 2.094 13.474 0.906 1.00 0.00 C ATOM 314 OG1 THR A 548 1.460 14.710 1.225 1.00 0.00 O ATOM 315 CG2 THR A 548 3.582 13.751 1.129 1.00 0.00 C ATOM 0 H THR A 548 0.486 11.647 -1.028 1.00 0.00 H new ATOM 0 HA THR A 548 1.727 14.223 -1.062 1.00 0.00 H new ATOM 0 HB THR A 548 1.797 12.598 1.483 1.00 0.00 H new ATOM 0 HG1 THR A 548 0.542 14.540 1.521 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.769 13.902 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.167 12.902 0.775 1.00 0.00 H new ATOM 0 HG23 THR A 548 3.872 14.646 0.579 1.00 0.00 H new ATOM 323 N ALA A 549 2.774 11.131 -1.097 1.00 0.00 N ATOM 324 CA ALA A 549 3.718 10.235 -1.743 1.00 0.00 C ATOM 325 C ALA A 549 4.994 10.154 -0.902 1.00 0.00 C ATOM 326 O ALA A 549 5.618 9.098 -0.816 1.00 0.00 O ATOM 327 CB ALA A 549 3.988 10.720 -3.168 1.00 0.00 C ATOM 0 H ALA A 549 2.105 10.672 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 549 3.306 9.228 -1.814 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.696 10.048 -3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.055 10.732 -3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.406 11.726 -3.137 1.00 0.00 H new ATOM 333 N ASP A 550 5.343 11.284 -0.305 1.00 0.00 N ATOM 334 CA ASP A 550 6.534 11.354 0.526 1.00 0.00 C ATOM 335 C ASP A 550 6.409 10.351 1.674 1.00 0.00 C ATOM 336 O ASP A 550 7.395 9.732 2.072 1.00 0.00 O ATOM 337 CB ASP A 550 6.701 12.749 1.132 1.00 0.00 C ATOM 338 CG ASP A 550 8.131 13.293 1.119 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.015 12.552 0.638 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.307 14.437 1.590 1.00 0.00 O ATOM 0 H ASP A 550 4.823 12.158 -0.380 1.00 0.00 H new ATOM 0 HA ASP A 550 7.397 11.128 -0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.059 13.443 0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.347 12.726 2.162 1.00 0.00 H new ATOM 345 N GLN A 551 5.189 10.221 2.174 1.00 0.00 N ATOM 346 CA GLN A 551 4.923 9.304 3.269 1.00 0.00 C ATOM 347 C GLN A 551 5.250 7.869 2.850 1.00 0.00 C ATOM 348 O GLN A 551 5.885 7.129 3.600 1.00 0.00 O ATOM 349 CB GLN A 551 3.472 9.420 3.741 1.00 0.00 C ATOM 350 CG GLN A 551 3.000 10.875 3.710 1.00 0.00 C ATOM 351 CD GLN A 551 2.319 11.258 5.026 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.130 10.447 5.916 1.00 0.00 O ATOM 353 NE2 GLN A 551 1.963 12.538 5.097 1.00 0.00 N ATOM 0 H GLN A 551 4.374 10.736 1.841 1.00 0.00 H new ATOM 0 HA GLN A 551 5.566 9.573 4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 551 2.829 8.812 3.105 1.00 0.00 H new ATOM 0 HB3 GLN A 551 3.383 9.026 4.754 1.00 0.00 H new ATOM 0 HG2 GLN A 551 3.850 11.533 3.531 1.00 0.00 H new ATOM 0 HG3 GLN A 551 2.306 11.019 2.882 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.151 13.164 4.314 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.502 12.893 5.934 1.00 0.00 H new ATOM 362 N ILE A 552 4.801 7.518 1.654 1.00 0.00 N ATOM 363 CA ILE A 552 5.038 6.185 1.127 1.00 0.00 C ATOM 364 C ILE A 552 6.491 6.077 0.660 1.00 0.00 C ATOM 365 O ILE A 552 7.084 5.001 0.709 1.00 0.00 O ATOM 366 CB ILE A 552 4.016 5.850 0.039 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.853 5.036 0.612 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.683 5.142 -1.142 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.261 5.720 1.846 1.00 0.00 C ATOM 0 H ILE A 552 4.274 8.134 1.035 1.00 0.00 H new ATOM 0 HA ILE A 552 4.897 5.436 1.906 1.00 0.00 H new ATOM 0 HB ILE A 552 3.601 6.784 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.080 4.915 -0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 552 3.199 4.037 0.876 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.934 4.915 -1.901 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.448 5.790 -1.570 1.00 0.00 H new ATOM 0 HG23 ILE A 552 5.143 4.215 -0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.437 5.121 2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 552 3.030 5.817 2.612 1.00 0.00 H new ATOM 0 HD13 ILE A 552 1.894 6.709 1.573 1.00 0.00 H new ATOM 381 N ALA A 553 7.022 7.207 0.216 1.00 0.00 N ATOM 382 CA ALA A 553 8.394 7.253 -0.259 1.00 0.00 C ATOM 383 C ALA A 553 9.335 6.831 0.871 1.00 0.00 C ATOM 384 O ALA A 553 10.340 6.163 0.630 1.00 0.00 O ATOM 385 CB ALA A 553 8.706 8.656 -0.785 1.00 0.00 C ATOM 0 H ALA A 553 6.526 8.098 0.175 1.00 0.00 H new ATOM 0 HA ALA A 553 8.538 6.556 -1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.736 8.690 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.030 8.896 -1.606 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.575 9.383 0.017 1.00 0.00 H new ATOM 391 N MET A 554 8.977 7.238 2.079 1.00 0.00 N ATOM 392 CA MET A 554 9.778 6.911 3.247 1.00 0.00 C ATOM 393 C MET A 554 9.501 5.482 3.718 1.00 0.00 C ATOM 394 O MET A 554 10.094 5.020 4.692 1.00 0.00 O ATOM 395 CB MET A 554 9.458 7.892 4.377 1.00 0.00 C ATOM 396 CG MET A 554 8.313 7.371 5.248 1.00 0.00 C ATOM 397 SD MET A 554 7.312 8.734 5.819 1.00 0.00 S ATOM 398 CE MET A 554 8.494 9.571 6.862 1.00 0.00 C ATOM 0 H MET A 554 8.143 7.791 2.275 1.00 0.00 H new ATOM 0 HA MET A 554 10.831 6.987 2.975 1.00 0.00 H new ATOM 0 HB2 MET A 554 10.345 8.047 4.991 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.188 8.861 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 554 7.700 6.673 4.678 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.714 6.822 6.100 1.00 0.00 H new ATOM 0 HE1 MET A 554 7.981 10.321 7.464 1.00 0.00 H new ATOM 0 HE2 MET A 554 8.977 8.847 7.518 1.00 0.00 H new ATOM 0 HE3 MET A 554 9.247 10.057 6.241 1.00 0.00 H new ATOM 408 N LEU A 555 8.600 4.822 3.005 1.00 0.00 N ATOM 409 CA LEU A 555 8.238 3.455 3.338 1.00 0.00 C ATOM 410 C LEU A 555 8.849 2.504 2.307 1.00 0.00 C ATOM 411 O LEU A 555 8.983 2.855 1.136 1.00 0.00 O ATOM 412 CB LEU A 555 6.720 3.321 3.474 1.00 0.00 C ATOM 413 CG LEU A 555 6.082 4.073 4.644 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.804 3.374 5.113 1.00 0.00 C ATOM 415 CD2 LEU A 555 7.083 4.262 5.785 1.00 0.00 C ATOM 0 H LEU A 555 8.110 5.209 2.198 1.00 0.00 H new ATOM 0 HA LEU A 555 8.648 3.179 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.260 3.670 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.476 2.263 3.572 1.00 0.00 H new ATOM 0 HG LEU A 555 5.797 5.066 4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.370 3.929 5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.089 3.334 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 555 5.041 2.361 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.604 4.799 6.604 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.420 3.288 6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.939 4.834 5.427 1.00 0.00 H new ATOM 427 N PRO A 556 9.214 1.287 2.793 1.00 0.00 N ATOM 428 CA PRO A 556 9.808 0.283 1.927 1.00 0.00 C ATOM 429 C PRO A 556 8.752 -0.355 1.022 1.00 0.00 C ATOM 430 O PRO A 556 7.562 -0.074 1.157 1.00 0.00 O ATOM 431 CB PRO A 556 10.462 -0.713 2.870 1.00 0.00 C ATOM 432 CG PRO A 556 9.818 -0.486 4.228 1.00 0.00 C ATOM 433 CD PRO A 556 9.070 0.836 4.174 1.00 0.00 C ATOM 0 HA PRO A 556 10.543 0.702 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.304 -1.736 2.529 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.540 -0.556 2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.135 -1.301 4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.576 -0.464 5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.021 0.709 4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.492 1.559 4.873 1.00 0.00 H new ATOM 441 N PRO A 557 9.237 -1.226 0.097 1.00 0.00 N ATOM 442 CA PRO A 557 8.349 -1.906 -0.829 1.00 0.00 C ATOM 443 C PRO A 557 7.580 -3.028 -0.128 1.00 0.00 C ATOM 444 O PRO A 557 6.403 -3.249 -0.410 1.00 0.00 O ATOM 445 CB PRO A 557 9.253 -2.412 -1.942 1.00 0.00 C ATOM 446 CG PRO A 557 10.661 -2.403 -1.371 1.00 0.00 C ATOM 447 CD PRO A 557 10.640 -1.584 -0.091 1.00 0.00 C ATOM 0 HA PRO A 557 7.576 -1.249 -1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 557 8.964 -3.416 -2.254 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.184 -1.773 -2.822 1.00 0.00 H new ATOM 0 HG2 PRO A 557 10.997 -3.420 -1.168 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.361 -1.973 -2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.018 -2.160 0.754 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.267 -0.697 -0.178 1.00 0.00 H new ATOM 455 N GLU A 558 8.276 -3.705 0.773 1.00 0.00 N ATOM 456 CA GLU A 558 7.673 -4.798 1.517 1.00 0.00 C ATOM 457 C GLU A 558 6.621 -4.262 2.490 1.00 0.00 C ATOM 458 O GLU A 558 5.905 -5.035 3.124 1.00 0.00 O ATOM 459 CB GLU A 558 8.738 -5.612 2.256 1.00 0.00 C ATOM 460 CG GLU A 558 8.192 -6.978 2.675 1.00 0.00 C ATOM 461 CD GLU A 558 8.321 -7.992 1.536 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.468 -8.421 1.286 1.00 0.00 O ATOM 463 OE2 GLU A 558 7.270 -8.316 0.942 1.00 0.00 O ATOM 0 H GLU A 558 9.252 -3.518 1.005 1.00 0.00 H new ATOM 0 HA GLU A 558 7.179 -5.464 0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.609 -5.746 1.614 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.073 -5.064 3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 558 8.734 -7.337 3.550 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.146 -6.882 2.965 1.00 0.00 H new ATOM 470 N GLN A 559 6.560 -2.941 2.576 1.00 0.00 N ATOM 471 CA GLN A 559 5.607 -2.292 3.460 1.00 0.00 C ATOM 472 C GLN A 559 4.650 -1.411 2.654 1.00 0.00 C ATOM 473 O GLN A 559 3.471 -1.300 2.989 1.00 0.00 O ATOM 474 CB GLN A 559 6.325 -1.478 4.538 1.00 0.00 C ATOM 475 CG GLN A 559 6.689 -2.355 5.737 1.00 0.00 C ATOM 476 CD GLN A 559 6.162 -1.750 7.039 1.00 0.00 C ATOM 477 OE1 GLN A 559 4.982 -1.807 7.347 1.00 0.00 O ATOM 478 NE2 GLN A 559 7.098 -1.170 7.784 1.00 0.00 N ATOM 0 H GLN A 559 7.155 -2.303 2.048 1.00 0.00 H new ATOM 0 HA GLN A 559 5.024 -3.064 3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.228 -1.033 4.121 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.687 -0.657 4.864 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.273 -3.353 5.601 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.772 -2.466 5.796 1.00 0.00 H new ATOM 0 HE21 GLN A 559 8.067 -1.158 7.467 1.00 0.00 H new ATOM 0 HE22 GLN A 559 6.847 -0.737 8.673 1.00 0.00 H new ATOM 487 N ARG A 560 5.192 -0.807 1.607 1.00 0.00 N ATOM 488 CA ARG A 560 4.401 0.060 0.751 1.00 0.00 C ATOM 489 C ARG A 560 3.058 -0.597 0.425 1.00 0.00 C ATOM 490 O ARG A 560 2.016 -0.163 0.913 1.00 0.00 O ATOM 491 CB ARG A 560 5.140 0.370 -0.553 1.00 0.00 C ATOM 492 CG ARG A 560 5.190 1.877 -0.810 1.00 0.00 C ATOM 493 CD ARG A 560 6.561 2.296 -1.345 1.00 0.00 C ATOM 494 NE ARG A 560 7.116 1.229 -2.207 1.00 0.00 N ATOM 495 CZ ARG A 560 6.834 1.093 -3.510 1.00 0.00 C ATOM 496 NH1 ARG A 560 6.002 1.956 -4.108 1.00 0.00 N ATOM 497 NH2 ARG A 560 7.384 0.095 -4.214 1.00 0.00 N ATOM 0 H ARG A 560 6.170 -0.901 1.332 1.00 0.00 H new ATOM 0 HA ARG A 560 4.232 0.992 1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.154 -0.028 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.642 -0.128 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.416 2.153 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.976 2.415 0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 560 6.472 3.223 -1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.239 2.494 -0.515 1.00 0.00 H new ATOM 0 HE ARG A 560 7.753 0.555 -1.783 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.584 2.716 -3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 560 5.787 1.853 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.018 -0.562 -3.758 1.00 0.00 H new ATOM 0 HH22 ARG A 560 7.169 -0.008 -5.206 1.00 0.00 H new ATOM 511 N GLN A 561 3.127 -1.633 -0.399 1.00 0.00 N ATOM 512 CA GLN A 561 1.930 -2.354 -0.796 1.00 0.00 C ATOM 513 C GLN A 561 1.075 -2.680 0.431 1.00 0.00 C ATOM 514 O GLN A 561 -0.152 -2.696 0.350 1.00 0.00 O ATOM 515 CB GLN A 561 2.287 -3.625 -1.569 1.00 0.00 C ATOM 516 CG GLN A 561 1.110 -4.093 -2.428 1.00 0.00 C ATOM 517 CD GLN A 561 0.934 -5.610 -2.338 1.00 0.00 C ATOM 518 OE1 GLN A 561 0.555 -6.040 -1.138 1.00 0.00 O flip ATOM 519 NE2 GLN A 561 1.130 -6.341 -3.295 1.00 0.00 N flip ATOM 0 H GLN A 561 3.993 -1.990 -0.802 1.00 0.00 H new ATOM 0 HA GLN A 561 1.348 -1.715 -1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.153 -3.438 -2.204 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.568 -4.413 -0.870 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.196 -3.597 -2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.275 -3.803 -3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 561 1.420 -5.944 -4.189 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.004 -7.349 -3.201 1.00 0.00 H new ATOM 528 N SER A 562 1.758 -2.932 1.538 1.00 0.00 N ATOM 529 CA SER A 562 1.077 -3.257 2.779 1.00 0.00 C ATOM 530 C SER A 562 -0.108 -2.312 2.989 1.00 0.00 C ATOM 531 O SER A 562 -1.146 -2.718 3.510 1.00 0.00 O ATOM 532 CB SER A 562 2.035 -3.178 3.970 1.00 0.00 C ATOM 533 OG SER A 562 1.699 -4.117 4.988 1.00 0.00 O ATOM 0 H SER A 562 2.776 -2.918 1.601 1.00 0.00 H new ATOM 0 HA SER A 562 0.710 -4.281 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.054 -3.362 3.629 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.015 -2.170 4.385 1.00 0.00 H new ATOM 0 HG SER A 562 2.334 -4.037 5.730 1.00 0.00 H new ATOM 539 N ILE A 563 0.086 -1.069 2.572 1.00 0.00 N ATOM 540 CA ILE A 563 -0.954 -0.064 2.707 1.00 0.00 C ATOM 541 C ILE A 563 -2.177 -0.487 1.891 1.00 0.00 C ATOM 542 O ILE A 563 -3.309 -0.382 2.360 1.00 0.00 O ATOM 543 CB ILE A 563 -0.415 1.319 2.335 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.886 2.379 3.333 1.00 0.00 C ATOM 545 CG2 ILE A 563 -0.785 1.682 0.895 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.845 3.775 2.709 1.00 0.00 C ATOM 0 H ILE A 563 0.948 -0.736 2.141 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.275 0.013 3.746 1.00 0.00 H new ATOM 0 HB ILE A 563 0.673 1.287 2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -1.901 2.152 3.658 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.254 2.355 4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.390 2.669 0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.359 0.946 0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -1.870 1.690 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -1.185 4.510 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.176 4.009 2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.497 3.803 1.836 1.00 0.00 H new ATOM 558 N LEU A 564 -1.907 -0.958 0.682 1.00 0.00 N ATOM 559 CA LEU A 564 -2.971 -1.398 -0.205 1.00 0.00 C ATOM 560 C LEU A 564 -3.749 -2.533 0.464 1.00 0.00 C ATOM 561 O LEU A 564 -4.971 -2.605 0.348 1.00 0.00 O ATOM 562 CB LEU A 564 -2.406 -1.765 -1.578 1.00 0.00 C ATOM 563 CG LEU A 564 -3.320 -2.599 -2.478 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.940 -2.433 -3.951 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.321 -4.068 -2.049 1.00 0.00 C ATOM 0 H LEU A 564 -0.967 -1.045 0.296 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.678 -0.588 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.154 -0.844 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.475 -2.313 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.339 -2.230 -2.365 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.605 -3.036 -4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.033 -1.385 -4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.911 -2.760 -4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.979 -4.638 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.309 -4.467 -2.114 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.677 -4.147 -1.022 1.00 0.00 H new ATOM 577 N ILE A 565 -3.008 -3.392 1.149 1.00 0.00 N ATOM 578 CA ILE A 565 -3.613 -4.521 1.836 1.00 0.00 C ATOM 579 C ILE A 565 -4.421 -4.011 3.031 1.00 0.00 C ATOM 580 O ILE A 565 -5.543 -4.458 3.262 1.00 0.00 O ATOM 581 CB ILE A 565 -2.549 -5.554 2.209 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.719 -5.953 0.986 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.180 -6.768 2.894 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.624 -6.950 1.369 1.00 0.00 C ATOM 0 H ILE A 565 -1.994 -3.329 1.243 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.310 -5.039 1.177 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.867 -5.098 2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.368 -6.393 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.269 -5.065 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.402 -7.487 3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.690 -6.449 3.803 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.898 -7.234 2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.049 -7.217 0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.038 -6.498 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -1.079 -7.846 1.790 1.00 0.00 H new ATOM 596 N LEU A 566 -3.818 -3.082 3.759 1.00 0.00 N ATOM 597 CA LEU A 566 -4.468 -2.507 4.925 1.00 0.00 C ATOM 598 C LEU A 566 -5.715 -1.741 4.482 1.00 0.00 C ATOM 599 O LEU A 566 -6.739 -1.766 5.164 1.00 0.00 O ATOM 600 CB LEU A 566 -3.477 -1.660 5.726 1.00 0.00 C ATOM 601 CG LEU A 566 -3.253 -2.084 7.178 1.00 0.00 C ATOM 602 CD1 LEU A 566 -1.896 -1.595 7.689 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.404 -1.616 8.071 1.00 0.00 C ATOM 0 H LEU A 566 -2.887 -2.713 3.564 1.00 0.00 H new ATOM 0 HA LEU A 566 -4.801 -3.293 5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.516 -1.677 5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.824 -0.627 5.719 1.00 0.00 H new ATOM 0 HG LEU A 566 -3.239 -3.173 7.217 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -1.762 -1.910 8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -1.102 -2.019 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.857 -0.507 7.633 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.219 -1.931 9.098 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -4.476 -0.529 8.032 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.338 -2.054 7.720 1.00 0.00 H new ATOM 615 N LYS A 567 -5.590 -1.077 3.342 1.00 0.00 N ATOM 616 CA LYS A 567 -6.694 -0.304 2.800 1.00 0.00 C ATOM 617 C LYS A 567 -7.796 -1.257 2.331 1.00 0.00 C ATOM 618 O LYS A 567 -8.979 -0.993 2.535 1.00 0.00 O ATOM 619 CB LYS A 567 -6.199 0.647 1.709 1.00 0.00 C ATOM 620 CG LYS A 567 -6.713 2.069 1.946 1.00 0.00 C ATOM 621 CD LYS A 567 -6.120 2.660 3.227 1.00 0.00 C ATOM 622 CE LYS A 567 -5.010 3.663 2.905 1.00 0.00 C ATOM 623 NZ LYS A 567 -4.865 4.645 4.003 1.00 0.00 N ATOM 0 H LYS A 567 -4.740 -1.059 2.779 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.128 0.332 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.109 0.649 1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.534 0.293 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.453 2.700 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -7.801 2.060 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -6.904 3.152 3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -5.722 1.860 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -4.068 3.136 2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -5.239 4.181 1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -4.800 5.604 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -5.691 4.587 4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -4.002 4.436 4.544 1.00 0.00 H new ATOM 637 N GLU A 568 -7.366 -2.346 1.710 1.00 0.00 N ATOM 638 CA GLU A 568 -8.301 -3.340 1.210 1.00 0.00 C ATOM 639 C GLU A 568 -9.110 -3.936 2.365 1.00 0.00 C ATOM 640 O GLU A 568 -10.288 -4.251 2.204 1.00 0.00 O ATOM 641 CB GLU A 568 -7.572 -4.435 0.429 1.00 0.00 C ATOM 642 CG GLU A 568 -7.480 -5.724 1.247 1.00 0.00 C ATOM 643 CD GLU A 568 -8.817 -6.469 1.249 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.251 -6.858 0.143 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.374 -6.633 2.355 1.00 0.00 O ATOM 0 H GLU A 568 -6.383 -2.562 1.542 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.991 -2.849 0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -8.097 -4.630 -0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.570 -4.094 0.167 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.702 -6.366 0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -7.189 -5.489 2.271 1.00 0.00 H new ATOM 652 N GLN A 569 -8.444 -4.073 3.502 1.00 0.00 N ATOM 653 CA GLN A 569 -9.086 -4.626 4.683 1.00 0.00 C ATOM 654 C GLN A 569 -10.251 -3.736 5.120 1.00 0.00 C ATOM 655 O GLN A 569 -11.293 -4.234 5.543 1.00 0.00 O ATOM 656 CB GLN A 569 -8.079 -4.809 5.820 1.00 0.00 C ATOM 657 CG GLN A 569 -7.734 -6.287 6.014 1.00 0.00 C ATOM 658 CD GLN A 569 -6.874 -6.489 7.264 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.366 -6.629 8.371 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.566 -6.497 7.024 1.00 0.00 N ATOM 0 H GLN A 569 -7.467 -3.811 3.631 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.481 -5.610 4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.172 -4.246 5.601 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.491 -4.404 6.744 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.651 -6.870 6.101 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.202 -6.658 5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.221 -6.374 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.907 -6.626 7.792 1.00 0.00 H new ATOM 669 N ILE A 570 -10.035 -2.434 5.002 1.00 0.00 N ATOM 670 CA ILE A 570 -11.054 -1.469 5.380 1.00 0.00 C ATOM 671 C ILE A 570 -12.313 -1.710 4.544 1.00 0.00 C ATOM 672 O ILE A 570 -13.427 -1.653 5.063 1.00 0.00 O ATOM 673 CB ILE A 570 -10.508 -0.044 5.273 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.250 0.127 6.126 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.585 0.984 5.628 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.316 1.178 5.522 1.00 0.00 C ATOM 0 H ILE A 570 -9.170 -2.025 4.650 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.335 -1.600 6.425 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.221 0.135 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.530 0.422 7.137 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.728 -0.826 6.205 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.171 1.989 5.544 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.427 0.880 4.943 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -11.925 0.816 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.430 1.280 6.148 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.019 0.868 4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -8.833 2.136 5.467 1.00 0.00 H new ATOM 688 N GLN A 571 -12.094 -1.973 3.264 1.00 0.00 N ATOM 689 CA GLN A 571 -13.197 -2.223 2.352 1.00 0.00 C ATOM 690 C GLN A 571 -13.987 -3.455 2.799 1.00 0.00 C ATOM 691 O GLN A 571 -15.215 -3.466 2.732 1.00 0.00 O ATOM 692 CB GLN A 571 -12.694 -2.385 0.916 1.00 0.00 C ATOM 693 CG GLN A 571 -12.401 -1.025 0.281 1.00 0.00 C ATOM 694 CD GLN A 571 -10.952 -0.948 -0.206 1.00 0.00 C ATOM 695 OE1 GLN A 571 -10.183 -0.134 0.511 1.00 0.00 O flip ATOM 696 NE2 GLN A 571 -10.559 -1.586 -1.169 1.00 0.00 N flip ATOM 0 H GLN A 571 -11.169 -2.018 2.837 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.864 -1.361 2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.791 -2.995 0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.440 -2.914 0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -13.079 -0.857 -0.556 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -12.587 -0.233 1.007 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -11.203 -2.193 -1.676 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -9.586 -1.512 -1.467 1.00 0.00 H new ATOM 705 N LYS A 572 -13.250 -4.461 3.245 1.00 0.00 N ATOM 706 CA LYS A 572 -13.867 -5.695 3.703 1.00 0.00 C ATOM 707 C LYS A 572 -14.489 -5.467 5.082 1.00 0.00 C ATOM 708 O LYS A 572 -14.158 -4.499 5.764 1.00 0.00 O ATOM 709 CB LYS A 572 -12.858 -6.844 3.666 1.00 0.00 C ATOM 710 CG LYS A 572 -13.534 -8.155 3.260 1.00 0.00 C ATOM 711 CD LYS A 572 -13.096 -9.303 4.172 1.00 0.00 C ATOM 712 CE LYS A 572 -13.519 -10.655 3.593 1.00 0.00 C ATOM 713 NZ LYS A 572 -14.940 -10.930 3.905 1.00 0.00 N ATOM 0 H LYS A 572 -12.232 -4.447 3.299 1.00 0.00 H new ATOM 0 HA LYS A 572 -14.675 -5.989 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -12.060 -6.609 2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -12.395 -6.958 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.617 -8.040 3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.285 -8.392 2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -12.014 -9.280 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -13.535 -9.174 5.161 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -13.370 -10.658 2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -12.891 -11.446 4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -15.211 -11.851 3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -15.072 -10.948 4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -15.537 -10.184 3.493 1.00 0.00 H new