USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=7 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= -11.5! C(o=-12!,f=-21!) USER MOD Set 1.2: A 548 THR OG1 : rot 98:sc= -0.818 USER MOD Set 2.1: A 530 MET CE :methyl 170:sc= 0 (180deg=0) USER MOD Set 2.2: A 535 HIS : no HD1:sc= -1.73 X(o=-6.2,f=-6.1) USER MOD Set 2.3: A 561 GLN : amide:sc= -4.43! C(o=-6.2!,f=-11!) USER MOD Single : A 531 THR OG1 : rot -107:sc= 0.119 USER MOD Single : A 533 GLN : amide:sc= -2.4! K(o=-2.4!,f=0) USER MOD Single : A 537 LYS NZ :NH3+ 161:sc= -0.0445 (180deg=-0.386) USER MOD Single : A 542 MET CE :methyl 164:sc= -5.93! (180deg=-7.94!) USER MOD Single : A 543 GLN : amide:sc= -2.49 K(o=-2.5,f=-1.4) USER MOD Single : A 551 GLN : amide:sc= -2.35! K(o=-2.4!,f=-0.79) USER MOD Single : A 554 MET CE :methyl 154:sc= -0.0676 (180deg=-0.418) USER MOD Single : A 559 GLN : amide:sc= -0.0795 X(o=-0.08,f=-0.5) USER MOD Single : A 562 SER OG : rot -42:sc= -0.547 USER MOD Single : A 567 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 569 GLN : amide:sc= 0.0734 X(o=0.073,f=0) USER MOD Single : A 571 GLN : amide:sc= -0.372 K(o=-0.37,f=-2.9!) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 5.399 -10.386 -6.523 1.00 0.00 N ATOM 19 CA MET A 530 4.345 -9.420 -6.778 1.00 0.00 C ATOM 20 C MET A 530 4.851 -8.275 -7.659 1.00 0.00 C ATOM 21 O MET A 530 5.804 -7.586 -7.300 1.00 0.00 O ATOM 22 CB MET A 530 3.837 -8.855 -5.450 1.00 0.00 C ATOM 23 CG MET A 530 2.460 -9.425 -5.103 1.00 0.00 C ATOM 24 SD MET A 530 2.640 -10.981 -4.247 1.00 0.00 S ATOM 25 CE MET A 530 1.879 -10.566 -2.687 1.00 0.00 C ATOM 0 HA MET A 530 3.534 -9.926 -7.302 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.544 -9.093 -4.655 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.780 -7.768 -5.511 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.912 -8.719 -4.479 1.00 0.00 H new ATOM 0 HG3 MET A 530 1.876 -9.567 -6.013 1.00 0.00 H new ATOM 0 HE1 MET A 530 1.745 -11.471 -2.095 1.00 0.00 H new ATOM 0 HE2 MET A 530 2.518 -9.869 -2.145 1.00 0.00 H new ATOM 0 HE3 MET A 530 0.908 -10.104 -2.867 1.00 0.00 H new ATOM 35 N THR A 531 4.191 -8.109 -8.796 1.00 0.00 N ATOM 36 CA THR A 531 4.562 -7.061 -9.730 1.00 0.00 C ATOM 37 C THR A 531 4.818 -5.749 -8.986 1.00 0.00 C ATOM 38 O THR A 531 4.515 -5.635 -7.799 1.00 0.00 O ATOM 39 CB THR A 531 3.458 -6.955 -10.785 1.00 0.00 C ATOM 40 OG1 THR A 531 2.310 -7.503 -10.142 1.00 0.00 O ATOM 41 CG2 THR A 531 3.696 -7.884 -11.977 1.00 0.00 C ATOM 0 H THR A 531 3.401 -8.683 -9.091 1.00 0.00 H new ATOM 0 HA THR A 531 5.497 -7.298 -10.238 1.00 0.00 H new ATOM 0 HB THR A 531 3.389 -5.925 -11.136 1.00 0.00 H new ATOM 0 HG1 THR A 531 2.112 -8.385 -10.521 1.00 0.00 H new ATOM 0 HG21 THR A 531 2.884 -7.769 -12.695 1.00 0.00 H new ATOM 0 HG22 THR A 531 4.642 -7.628 -12.454 1.00 0.00 H new ATOM 0 HG23 THR A 531 3.732 -8.917 -11.632 1.00 0.00 H new ATOM 49 N PRO A 532 5.390 -4.767 -9.733 1.00 0.00 N ATOM 50 CA PRO A 532 5.691 -3.467 -9.156 1.00 0.00 C ATOM 51 C PRO A 532 4.417 -2.639 -8.977 1.00 0.00 C ATOM 52 O PRO A 532 4.400 -1.678 -8.209 1.00 0.00 O ATOM 53 CB PRO A 532 6.683 -2.832 -10.116 1.00 0.00 C ATOM 54 CG PRO A 532 6.547 -3.595 -11.423 1.00 0.00 C ATOM 55 CD PRO A 532 5.763 -4.866 -11.141 1.00 0.00 C ATOM 0 HA PRO A 532 6.116 -3.538 -8.155 1.00 0.00 H new ATOM 0 HB2 PRO A 532 6.466 -1.773 -10.258 1.00 0.00 H new ATOM 0 HB3 PRO A 532 7.699 -2.900 -9.728 1.00 0.00 H new ATOM 0 HG2 PRO A 532 6.034 -2.987 -12.168 1.00 0.00 H new ATOM 0 HG3 PRO A 532 7.530 -3.835 -11.829 1.00 0.00 H new ATOM 0 HD2 PRO A 532 4.883 -4.938 -11.780 1.00 0.00 H new ATOM 0 HD3 PRO A 532 6.367 -5.754 -11.329 1.00 0.00 H new ATOM 63 N GLN A 533 3.382 -3.040 -9.700 1.00 0.00 N ATOM 64 CA GLN A 533 2.107 -2.347 -9.630 1.00 0.00 C ATOM 65 C GLN A 533 1.444 -2.588 -8.272 1.00 0.00 C ATOM 66 O GLN A 533 0.859 -1.675 -7.692 1.00 0.00 O ATOM 67 CB GLN A 533 1.186 -2.776 -10.774 1.00 0.00 C ATOM 68 CG GLN A 533 -0.239 -2.265 -10.552 1.00 0.00 C ATOM 69 CD GLN A 533 -1.233 -3.426 -10.478 1.00 0.00 C ATOM 70 OE1 GLN A 533 -2.082 -3.605 -11.336 1.00 0.00 O ATOM 71 NE2 GLN A 533 -1.081 -4.200 -9.408 1.00 0.00 N ATOM 0 H GLN A 533 3.400 -3.836 -10.337 1.00 0.00 H new ATOM 0 HA GLN A 533 2.291 -1.278 -9.737 1.00 0.00 H new ATOM 0 HB2 GLN A 533 1.571 -2.392 -11.719 1.00 0.00 H new ATOM 0 HB3 GLN A 533 1.178 -3.863 -10.851 1.00 0.00 H new ATOM 0 HG2 GLN A 533 -0.282 -1.686 -9.630 1.00 0.00 H new ATOM 0 HG3 GLN A 533 -0.519 -1.593 -11.364 1.00 0.00 H new ATOM 0 HE21 GLN A 533 -0.349 -3.993 -8.728 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -1.696 -5.001 -9.267 1.00 0.00 H new ATOM 80 N ASP A 534 1.558 -3.823 -7.806 1.00 0.00 N ATOM 81 CA ASP A 534 0.977 -4.196 -6.527 1.00 0.00 C ATOM 82 C ASP A 534 1.715 -3.464 -5.404 1.00 0.00 C ATOM 83 O ASP A 534 1.103 -3.052 -4.420 1.00 0.00 O ATOM 84 CB ASP A 534 1.111 -5.700 -6.279 1.00 0.00 C ATOM 85 CG ASP A 534 0.081 -6.290 -5.313 1.00 0.00 C ATOM 86 OD1 ASP A 534 -1.043 -6.567 -5.783 1.00 0.00 O ATOM 87 OD2 ASP A 534 0.443 -6.451 -4.128 1.00 0.00 O ATOM 0 H ASP A 534 2.044 -4.578 -8.291 1.00 0.00 H new ATOM 0 HA ASP A 534 -0.079 -3.926 -6.544 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.030 -6.219 -7.234 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.109 -5.901 -5.890 1.00 0.00 H new ATOM 92 N HIS A 535 3.020 -3.325 -5.589 1.00 0.00 N ATOM 93 CA HIS A 535 3.847 -2.650 -4.603 1.00 0.00 C ATOM 94 C HIS A 535 3.620 -1.140 -4.690 1.00 0.00 C ATOM 95 O HIS A 535 3.561 -0.458 -3.668 1.00 0.00 O ATOM 96 CB HIS A 535 5.317 -3.039 -4.771 1.00 0.00 C ATOM 97 CG HIS A 535 5.621 -4.470 -4.395 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.634 -5.388 -4.080 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.810 -5.130 -4.288 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.215 -6.545 -3.797 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.563 -6.383 -3.926 1.00 0.00 N ATOM 0 H HIS A 535 3.525 -3.668 -6.406 1.00 0.00 H new ATOM 0 HA HIS A 535 3.559 -2.968 -3.601 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.609 -2.877 -5.809 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.930 -2.376 -4.160 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.787 -4.705 -4.467 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.710 -7.456 -3.514 1.00 0.00 H new ATOM 0 HE2 HIS A 535 7.266 -7.106 -3.770 1.00 0.00 H new ATOM 109 N GLU A 536 3.498 -0.662 -5.919 1.00 0.00 N ATOM 110 CA GLU A 536 3.278 0.756 -6.152 1.00 0.00 C ATOM 111 C GLU A 536 1.793 1.093 -6.008 1.00 0.00 C ATOM 112 O GLU A 536 1.382 2.224 -6.265 1.00 0.00 O ATOM 113 CB GLU A 536 3.804 1.173 -7.527 1.00 0.00 C ATOM 114 CG GLU A 536 2.724 1.016 -8.599 1.00 0.00 C ATOM 115 CD GLU A 536 3.347 0.873 -9.989 1.00 0.00 C ATOM 116 OE1 GLU A 536 4.227 -0.003 -10.129 1.00 0.00 O ATOM 117 OE2 GLU A 536 2.928 1.643 -10.880 1.00 0.00 O ATOM 0 H GLU A 536 3.547 -1.231 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 536 3.833 1.319 -5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.139 2.210 -7.493 1.00 0.00 H new ATOM 0 HB3 GLU A 536 4.671 0.566 -7.788 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.113 0.141 -8.379 1.00 0.00 H new ATOM 0 HG3 GLU A 536 2.061 1.881 -8.581 1.00 0.00 H new ATOM 124 N LYS A 537 1.028 0.092 -5.597 1.00 0.00 N ATOM 125 CA LYS A 537 -0.402 0.269 -5.415 1.00 0.00 C ATOM 126 C LYS A 537 -0.649 1.271 -4.285 1.00 0.00 C ATOM 127 O LYS A 537 -1.706 1.896 -4.225 1.00 0.00 O ATOM 128 CB LYS A 537 -1.086 -1.083 -5.198 1.00 0.00 C ATOM 129 CG LYS A 537 -2.378 -1.180 -6.011 1.00 0.00 C ATOM 130 CD LYS A 537 -3.600 -0.903 -5.133 1.00 0.00 C ATOM 131 CE LYS A 537 -4.892 -1.304 -5.848 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.977 -2.776 -5.977 1.00 0.00 N ATOM 0 H LYS A 537 1.372 -0.844 -5.385 1.00 0.00 H new ATOM 0 HA LYS A 537 -0.851 0.687 -6.316 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.409 -1.887 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.307 -1.217 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -2.348 -0.467 -6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -2.460 -2.173 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.512 -1.455 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.636 0.156 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -5.753 -0.931 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -4.926 -0.844 -6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -5.963 -3.052 -6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.378 -3.090 -6.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.649 -3.221 -5.096 1.00 0.00 H new ATOM 146 N ALA A 538 0.346 1.393 -3.418 1.00 0.00 N ATOM 147 CA ALA A 538 0.250 2.309 -2.294 1.00 0.00 C ATOM 148 C ALA A 538 0.131 3.741 -2.818 1.00 0.00 C ATOM 149 O ALA A 538 -0.534 4.576 -2.206 1.00 0.00 O ATOM 150 CB ALA A 538 1.462 2.121 -1.378 1.00 0.00 C ATOM 0 H ALA A 538 1.222 0.873 -3.471 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.641 2.100 -1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.391 2.808 -0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.484 1.095 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.375 2.326 -1.936 1.00 0.00 H new ATOM 156 N ALA A 539 0.786 3.982 -3.944 1.00 0.00 N ATOM 157 CA ALA A 539 0.762 5.300 -4.557 1.00 0.00 C ATOM 158 C ALA A 539 -0.689 5.710 -4.816 1.00 0.00 C ATOM 159 O ALA A 539 -1.049 6.874 -4.642 1.00 0.00 O ATOM 160 CB ALA A 539 1.601 5.283 -5.836 1.00 0.00 C ATOM 0 H ALA A 539 1.337 3.287 -4.448 1.00 0.00 H new ATOM 0 HA ALA A 539 1.200 6.042 -3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.583 6.271 -6.296 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.629 5.014 -5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.189 4.552 -6.531 1.00 0.00 H new ATOM 166 N LEU A 540 -1.483 4.732 -5.227 1.00 0.00 N ATOM 167 CA LEU A 540 -2.886 4.978 -5.511 1.00 0.00 C ATOM 168 C LEU A 540 -3.621 5.286 -4.205 1.00 0.00 C ATOM 169 O LEU A 540 -4.564 6.076 -4.191 1.00 0.00 O ATOM 170 CB LEU A 540 -3.487 3.807 -6.293 1.00 0.00 C ATOM 171 CG LEU A 540 -4.972 3.529 -6.048 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.840 4.664 -6.594 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.376 2.170 -6.623 1.00 0.00 C ATOM 0 H LEU A 540 -1.181 3.768 -5.370 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.997 5.852 -6.153 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.344 3.995 -7.357 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.924 2.906 -6.049 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.139 3.486 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.890 4.441 -6.407 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.573 5.597 -6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.676 4.764 -7.667 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.436 1.996 -6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.191 2.160 -7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -4.790 1.384 -6.146 1.00 0.00 H new ATOM 185 N ILE A 541 -3.161 4.647 -3.140 1.00 0.00 N ATOM 186 CA ILE A 541 -3.763 4.844 -1.832 1.00 0.00 C ATOM 187 C ILE A 541 -2.970 5.904 -1.065 1.00 0.00 C ATOM 188 O ILE A 541 -3.194 6.110 0.127 1.00 0.00 O ATOM 189 CB ILE A 541 -3.883 3.510 -1.091 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.431 2.418 -2.013 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.722 3.662 0.179 1.00 0.00 C ATOM 192 CD1 ILE A 541 -3.563 1.160 -1.949 1.00 0.00 C ATOM 0 H ILE A 541 -2.379 3.993 -3.156 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.782 5.219 -1.934 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.885 3.200 -0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.454 2.174 -1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.468 2.787 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.792 2.700 0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -4.251 4.388 0.841 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.722 4.006 -0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -3.974 0.400 -2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -2.547 1.403 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -3.548 0.780 -0.928 1.00 0.00 H new ATOM 204 N MET A 542 -2.060 6.548 -1.779 1.00 0.00 N ATOM 205 CA MET A 542 -1.233 7.582 -1.181 1.00 0.00 C ATOM 206 C MET A 542 -2.077 8.790 -0.769 1.00 0.00 C ATOM 207 O MET A 542 -1.919 9.316 0.331 1.00 0.00 O ATOM 208 CB MET A 542 -0.163 8.023 -2.181 1.00 0.00 C ATOM 209 CG MET A 542 0.668 9.180 -1.621 1.00 0.00 C ATOM 210 SD MET A 542 0.931 10.411 -2.886 1.00 0.00 S ATOM 211 CE MET A 542 -0.758 10.728 -3.367 1.00 0.00 C ATOM 0 H MET A 542 -1.877 6.374 -2.767 1.00 0.00 H new ATOM 0 HA MET A 542 -0.761 7.172 -0.288 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.490 7.182 -2.415 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.636 8.329 -3.114 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.157 9.627 -0.768 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.627 8.808 -1.259 1.00 0.00 H new ATOM 0 HE1 MET A 542 -0.807 11.658 -3.934 1.00 0.00 H new ATOM 0 HE2 MET A 542 -1.120 9.907 -3.985 1.00 0.00 H new ATOM 0 HE3 MET A 542 -1.380 10.813 -2.476 1.00 0.00 H new ATOM 221 N GLN A 543 -2.954 9.194 -1.676 1.00 0.00 N ATOM 222 CA GLN A 543 -3.824 10.331 -1.421 1.00 0.00 C ATOM 223 C GLN A 543 -4.889 9.962 -0.387 1.00 0.00 C ATOM 224 O GLN A 543 -5.235 10.775 0.470 1.00 0.00 O ATOM 225 CB GLN A 543 -4.466 10.830 -2.717 1.00 0.00 C ATOM 226 CG GLN A 543 -4.913 9.659 -3.594 1.00 0.00 C ATOM 227 CD GLN A 543 -3.921 9.419 -4.734 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.708 10.258 -5.593 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.329 8.228 -4.693 1.00 0.00 N ATOM 0 H GLN A 543 -3.081 8.755 -2.588 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.220 11.144 -1.017 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -5.323 11.461 -2.483 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -3.755 11.448 -3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -5.000 8.758 -2.987 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -5.902 9.864 -4.004 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.554 7.572 -3.945 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -2.650 7.971 -5.410 1.00 0.00 H new ATOM 238 N VAL A 544 -5.380 8.737 -0.501 1.00 0.00 N ATOM 239 CA VAL A 544 -6.399 8.251 0.414 1.00 0.00 C ATOM 240 C VAL A 544 -5.830 8.217 1.834 1.00 0.00 C ATOM 241 O VAL A 544 -6.555 8.435 2.803 1.00 0.00 O ATOM 242 CB VAL A 544 -6.918 6.891 -0.055 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.104 6.432 0.796 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.291 6.928 -1.539 1.00 0.00 C ATOM 0 H VAL A 544 -5.091 8.066 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.256 8.925 0.424 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.114 6.165 0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.453 5.462 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -7.793 6.347 1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.912 7.160 0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.657 5.948 -1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.070 7.673 -1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.412 7.189 -2.129 1.00 0.00 H new ATOM 254 N LEU A 545 -4.536 7.941 1.911 1.00 0.00 N ATOM 255 CA LEU A 545 -3.861 7.875 3.196 1.00 0.00 C ATOM 256 C LEU A 545 -3.678 9.292 3.745 1.00 0.00 C ATOM 257 O LEU A 545 -4.620 9.885 4.268 1.00 0.00 O ATOM 258 CB LEU A 545 -2.554 7.089 3.075 1.00 0.00 C ATOM 259 CG LEU A 545 -2.664 5.574 3.257 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.142 5.147 4.631 1.00 0.00 C ATOM 261 CD2 LEU A 545 -4.096 5.094 3.014 1.00 0.00 C ATOM 0 H LEU A 545 -3.938 7.761 1.105 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.469 7.329 3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.124 7.287 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.852 7.474 3.814 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.033 5.094 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.232 4.066 4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -1.095 5.435 4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.727 5.636 5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -4.146 4.014 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -4.768 5.580 3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -4.397 5.346 1.997 1.00 0.00 H new ATOM 273 N GLN A 546 -2.459 9.793 3.605 1.00 0.00 N ATOM 274 CA GLN A 546 -2.141 11.129 4.080 1.00 0.00 C ATOM 275 C GLN A 546 -1.977 12.087 2.899 1.00 0.00 C ATOM 276 O GLN A 546 -2.126 13.298 3.052 1.00 0.00 O ATOM 277 CB GLN A 546 -0.884 11.115 4.953 1.00 0.00 C ATOM 278 CG GLN A 546 0.141 10.110 4.423 1.00 0.00 C ATOM 279 CD GLN A 546 0.451 10.370 2.948 1.00 0.00 C ATOM 280 OE1 GLN A 546 0.871 11.447 2.555 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.222 9.328 2.155 1.00 0.00 N ATOM 0 H GLN A 546 -1.681 9.298 3.170 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.968 11.481 4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -0.443 12.111 4.977 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -1.152 10.860 5.978 1.00 0.00 H new ATOM 0 HG2 GLN A 546 1.058 10.177 5.008 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -0.241 9.097 4.545 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.130 8.455 2.549 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.398 9.401 1.153 1.00 0.00 H new ATOM 290 N LEU A 547 -1.672 11.508 1.746 1.00 0.00 N ATOM 291 CA LEU A 547 -1.487 12.296 0.540 1.00 0.00 C ATOM 292 C LEU A 547 -0.167 13.064 0.635 1.00 0.00 C ATOM 293 O LEU A 547 -0.124 14.168 1.175 1.00 0.00 O ATOM 294 CB LEU A 547 -2.703 13.192 0.292 1.00 0.00 C ATOM 295 CG LEU A 547 -2.668 14.030 -0.987 1.00 0.00 C ATOM 296 CD1 LEU A 547 -2.202 15.458 -0.694 1.00 0.00 C ATOM 297 CD2 LEU A 547 -1.813 13.357 -2.062 1.00 0.00 C ATOM 0 H LEU A 547 -1.549 10.503 1.622 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.416 11.646 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.593 12.564 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.812 13.866 1.142 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.683 14.096 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -2.186 16.033 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -2.887 15.927 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.200 15.433 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -1.806 13.974 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -0.794 13.239 -1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -2.230 12.378 -2.298 1.00 0.00 H new ATOM 309 N THR A 548 0.878 12.449 0.101 1.00 0.00 N ATOM 310 CA THR A 548 2.196 13.060 0.119 1.00 0.00 C ATOM 311 C THR A 548 3.068 12.481 -0.997 1.00 0.00 C ATOM 312 O THR A 548 3.712 13.224 -1.736 1.00 0.00 O ATOM 313 CB THR A 548 2.789 12.866 1.516 1.00 0.00 C ATOM 314 OG1 THR A 548 1.910 13.594 2.370 1.00 0.00 O ATOM 315 CG2 THR A 548 4.137 13.569 1.683 1.00 0.00 C ATOM 0 H THR A 548 0.839 11.533 -0.347 1.00 0.00 H new ATOM 0 HA THR A 548 2.138 14.130 -0.079 1.00 0.00 H new ATOM 0 HB THR A 548 2.908 11.801 1.715 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.268 12.978 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 548 4.513 13.399 2.692 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.847 13.170 0.959 1.00 0.00 H new ATOM 0 HG23 THR A 548 4.012 14.639 1.517 1.00 0.00 H new ATOM 323 N ALA A 549 3.061 11.159 -1.084 1.00 0.00 N ATOM 324 CA ALA A 549 3.843 10.471 -2.097 1.00 0.00 C ATOM 325 C ALA A 549 5.281 10.306 -1.600 1.00 0.00 C ATOM 326 O ALA A 549 5.864 9.230 -1.723 1.00 0.00 O ATOM 327 CB ALA A 549 3.767 11.246 -3.414 1.00 0.00 C ATOM 0 H ALA A 549 2.526 10.546 -0.469 1.00 0.00 H new ATOM 0 HA ALA A 549 3.441 9.475 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.354 10.730 -4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.729 11.310 -3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.165 12.250 -3.269 1.00 0.00 H new ATOM 333 N ASP A 550 5.810 11.389 -1.050 1.00 0.00 N ATOM 334 CA ASP A 550 7.169 11.377 -0.534 1.00 0.00 C ATOM 335 C ASP A 550 7.287 10.308 0.555 1.00 0.00 C ATOM 336 O ASP A 550 8.303 9.620 0.646 1.00 0.00 O ATOM 337 CB ASP A 550 7.533 12.727 0.088 1.00 0.00 C ATOM 338 CG ASP A 550 9.017 13.092 0.016 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.771 12.572 0.867 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.364 13.882 -0.888 1.00 0.00 O ATOM 0 H ASP A 550 5.323 12.280 -0.950 1.00 0.00 H new ATOM 0 HA ASP A 550 7.844 11.168 -1.364 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.958 13.507 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 550 7.225 12.723 1.134 1.00 0.00 H new ATOM 345 N GLN A 551 6.235 10.203 1.353 1.00 0.00 N ATOM 346 CA GLN A 551 6.208 9.229 2.431 1.00 0.00 C ATOM 347 C GLN A 551 6.127 7.811 1.864 1.00 0.00 C ATOM 348 O GLN A 551 6.762 6.894 2.382 1.00 0.00 O ATOM 349 CB GLN A 551 5.048 9.504 3.390 1.00 0.00 C ATOM 350 CG GLN A 551 5.205 10.869 4.064 1.00 0.00 C ATOM 351 CD GLN A 551 4.443 10.916 5.390 1.00 0.00 C ATOM 352 OE1 GLN A 551 4.867 11.525 6.358 1.00 0.00 O ATOM 353 NE2 GLN A 551 3.296 10.242 5.379 1.00 0.00 N ATOM 0 H GLN A 551 5.395 10.776 1.275 1.00 0.00 H new ATOM 0 HA GLN A 551 7.134 9.319 2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 551 4.105 9.470 2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 551 5.006 8.723 4.149 1.00 0.00 H new ATOM 0 HG2 GLN A 551 6.261 11.072 4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 551 4.836 11.651 3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 551 3.000 9.753 4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.713 10.214 6.215 1.00 0.00 H new ATOM 362 N ILE A 552 5.339 7.675 0.807 1.00 0.00 N ATOM 363 CA ILE A 552 5.166 6.383 0.164 1.00 0.00 C ATOM 364 C ILE A 552 6.422 6.049 -0.644 1.00 0.00 C ATOM 365 O ILE A 552 6.741 4.878 -0.844 1.00 0.00 O ATOM 366 CB ILE A 552 3.879 6.365 -0.663 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.654 6.597 0.223 1.00 0.00 C ATOM 368 CG2 ILE A 552 3.766 5.071 -1.472 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.125 5.275 0.784 1.00 0.00 C ATOM 0 H ILE A 552 4.814 8.438 0.380 1.00 0.00 H new ATOM 0 HA ILE A 552 5.049 5.597 0.911 1.00 0.00 H new ATOM 0 HB ILE A 552 3.919 7.188 -1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.915 7.266 1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.872 7.090 -0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 552 2.843 5.083 -2.051 1.00 0.00 H new ATOM 0 HG22 ILE A 552 4.617 4.989 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 552 3.758 4.218 -0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.254 5.468 1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 552 1.842 4.618 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.902 4.796 1.380 1.00 0.00 H new ATOM 381 N ALA A 553 7.099 7.098 -1.086 1.00 0.00 N ATOM 382 CA ALA A 553 8.313 6.930 -1.867 1.00 0.00 C ATOM 383 C ALA A 553 9.455 6.505 -0.942 1.00 0.00 C ATOM 384 O ALA A 553 10.275 5.665 -1.308 1.00 0.00 O ATOM 385 CB ALA A 553 8.621 8.227 -2.617 1.00 0.00 C ATOM 0 H ALA A 553 6.830 8.068 -0.918 1.00 0.00 H new ATOM 0 HA ALA A 553 8.184 6.145 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.532 8.101 -3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 553 7.792 8.468 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.759 9.037 -1.901 1.00 0.00 H new ATOM 391 N MET A 554 9.472 7.106 0.238 1.00 0.00 N ATOM 392 CA MET A 554 10.501 6.801 1.219 1.00 0.00 C ATOM 393 C MET A 554 10.108 5.589 2.066 1.00 0.00 C ATOM 394 O MET A 554 10.899 5.114 2.880 1.00 0.00 O ATOM 395 CB MET A 554 10.715 8.013 2.128 1.00 0.00 C ATOM 396 CG MET A 554 9.479 8.274 2.992 1.00 0.00 C ATOM 397 SD MET A 554 9.541 7.269 4.466 1.00 0.00 S ATOM 398 CE MET A 554 10.759 8.174 5.407 1.00 0.00 C ATOM 0 H MET A 554 8.790 7.803 0.538 1.00 0.00 H new ATOM 0 HA MET A 554 11.424 6.566 0.689 1.00 0.00 H new ATOM 0 HB2 MET A 554 11.581 7.844 2.768 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.932 8.893 1.522 1.00 0.00 H new ATOM 0 HG2 MET A 554 9.431 9.329 3.263 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.575 8.048 2.426 1.00 0.00 H new ATOM 0 HE1 MET A 554 10.602 7.997 6.471 1.00 0.00 H new ATOM 0 HE2 MET A 554 11.758 7.839 5.127 1.00 0.00 H new ATOM 0 HE3 MET A 554 10.662 9.239 5.198 1.00 0.00 H new ATOM 408 N LEU A 555 8.888 5.123 1.845 1.00 0.00 N ATOM 409 CA LEU A 555 8.381 3.976 2.578 1.00 0.00 C ATOM 410 C LEU A 555 9.072 2.707 2.074 1.00 0.00 C ATOM 411 O LEU A 555 9.513 2.651 0.927 1.00 0.00 O ATOM 412 CB LEU A 555 6.854 3.918 2.495 1.00 0.00 C ATOM 413 CG LEU A 555 6.095 4.534 3.672 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.677 4.935 3.260 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.097 3.594 4.878 1.00 0.00 C ATOM 0 H LEU A 555 8.236 5.519 1.168 1.00 0.00 H new ATOM 0 HA LEU A 555 8.616 4.069 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.540 4.423 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.554 2.874 2.401 1.00 0.00 H new ATOM 0 HG LEU A 555 6.613 5.445 3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.159 5.370 4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.726 5.667 2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.135 4.054 2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.551 4.056 5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 555 5.617 2.653 4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.124 3.401 5.187 1.00 0.00 H new ATOM 427 N PRO A 556 9.147 1.695 2.978 1.00 0.00 N ATOM 428 CA PRO A 556 9.777 0.431 2.637 1.00 0.00 C ATOM 429 C PRO A 556 8.874 -0.403 1.725 1.00 0.00 C ATOM 430 O PRO A 556 7.730 -0.031 1.470 1.00 0.00 O ATOM 431 CB PRO A 556 10.059 -0.241 3.970 1.00 0.00 C ATOM 432 CG PRO A 556 9.164 0.452 4.984 1.00 0.00 C ATOM 433 CD PRO A 556 8.636 1.726 4.345 1.00 0.00 C ATOM 0 HA PRO A 556 10.698 0.560 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 556 9.842 -1.308 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.109 -0.141 4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 556 8.340 -0.200 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 556 9.722 0.683 5.891 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.546 1.754 4.360 1.00 0.00 H new ATOM 0 HD3 PRO A 556 8.985 2.610 4.878 1.00 0.00 H new ATOM 441 N PRO A 557 9.438 -1.545 1.248 1.00 0.00 N ATOM 442 CA PRO A 557 8.696 -2.435 0.370 1.00 0.00 C ATOM 443 C PRO A 557 7.655 -3.236 1.155 1.00 0.00 C ATOM 444 O PRO A 557 6.588 -3.554 0.632 1.00 0.00 O ATOM 445 CB PRO A 557 9.752 -3.313 -0.283 1.00 0.00 C ATOM 446 CG PRO A 557 10.989 -3.198 0.592 1.00 0.00 C ATOM 447 CD PRO A 557 10.790 -2.018 1.529 1.00 0.00 C ATOM 0 HA PRO A 557 8.120 -1.899 -0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.414 -4.347 -0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.961 -2.982 -1.300 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.141 -4.115 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.878 -3.052 -0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 557 10.896 -2.318 2.572 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.529 -1.238 1.345 1.00 0.00 H new ATOM 455 N GLU A 558 8.002 -3.539 2.397 1.00 0.00 N ATOM 456 CA GLU A 558 7.110 -4.297 3.259 1.00 0.00 C ATOM 457 C GLU A 558 5.945 -3.420 3.720 1.00 0.00 C ATOM 458 O GLU A 558 5.074 -3.876 4.459 1.00 0.00 O ATOM 459 CB GLU A 558 7.867 -4.877 4.456 1.00 0.00 C ATOM 460 CG GLU A 558 7.035 -5.949 5.163 1.00 0.00 C ATOM 461 CD GLU A 558 6.732 -5.544 6.607 1.00 0.00 C ATOM 462 OE1 GLU A 558 7.686 -5.565 7.415 1.00 0.00 O ATOM 463 OE2 GLU A 558 5.554 -5.222 6.872 1.00 0.00 O ATOM 0 H GLU A 558 8.888 -3.274 2.827 1.00 0.00 H new ATOM 0 HA GLU A 558 6.706 -5.132 2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 558 8.811 -5.307 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.111 -4.079 5.158 1.00 0.00 H new ATOM 0 HG2 GLU A 558 6.102 -6.106 4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.572 -6.897 5.153 1.00 0.00 H new ATOM 470 N GLN A 559 5.965 -2.176 3.263 1.00 0.00 N ATOM 471 CA GLN A 559 4.921 -1.231 3.619 1.00 0.00 C ATOM 472 C GLN A 559 4.195 -0.745 2.363 1.00 0.00 C ATOM 473 O GLN A 559 2.973 -0.601 2.365 1.00 0.00 O ATOM 474 CB GLN A 559 5.493 -0.054 4.412 1.00 0.00 C ATOM 475 CG GLN A 559 5.565 -0.382 5.905 1.00 0.00 C ATOM 476 CD GLN A 559 4.856 0.690 6.736 1.00 0.00 C ATOM 477 OE1 GLN A 559 3.802 1.191 6.380 1.00 0.00 O ATOM 478 NE2 GLN A 559 5.491 1.011 7.859 1.00 0.00 N ATOM 0 H GLN A 559 6.688 -1.801 2.649 1.00 0.00 H new ATOM 0 HA GLN A 559 4.200 -1.740 4.258 1.00 0.00 H new ATOM 0 HB2 GLN A 559 6.489 0.189 4.041 1.00 0.00 H new ATOM 0 HB3 GLN A 559 4.871 0.828 4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 559 5.106 -1.353 6.090 1.00 0.00 H new ATOM 0 HG3 GLN A 559 6.607 -0.457 6.215 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.370 0.552 8.097 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.099 1.716 8.483 1.00 0.00 H new ATOM 487 N ARG A 560 4.977 -0.505 1.321 1.00 0.00 N ATOM 488 CA ARG A 560 4.424 -0.038 0.062 1.00 0.00 C ATOM 489 C ARG A 560 3.174 -0.843 -0.300 1.00 0.00 C ATOM 490 O ARG A 560 2.101 -0.274 -0.500 1.00 0.00 O ATOM 491 CB ARG A 560 5.447 -0.162 -1.069 1.00 0.00 C ATOM 492 CG ARG A 560 6.580 0.851 -0.897 1.00 0.00 C ATOM 493 CD ARG A 560 6.598 1.855 -2.051 1.00 0.00 C ATOM 494 NE ARG A 560 6.443 1.146 -3.341 1.00 0.00 N ATOM 495 CZ ARG A 560 6.352 1.760 -4.529 1.00 0.00 C ATOM 496 NH1 ARG A 560 6.402 3.097 -4.598 1.00 0.00 N ATOM 497 NH2 ARG A 560 6.213 1.036 -5.648 1.00 0.00 N ATOM 0 H ARG A 560 5.990 -0.625 1.323 1.00 0.00 H new ATOM 0 HA ARG A 560 4.161 1.013 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.857 -1.172 -1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.955 -0.003 -2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.459 1.380 0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 560 7.536 0.329 -0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.794 2.580 -1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.534 2.413 -2.044 1.00 0.00 H new ATOM 0 HE ARG A 560 6.403 0.127 -3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 560 6.509 3.648 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 560 6.333 3.564 -5.502 1.00 0.00 H new ATOM 0 HH21 ARG A 560 6.176 0.018 -5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 560 6.144 1.503 -6.552 1.00 0.00 H new ATOM 511 N GLN A 561 3.353 -2.153 -0.372 1.00 0.00 N ATOM 512 CA GLN A 561 2.253 -3.042 -0.706 1.00 0.00 C ATOM 513 C GLN A 561 1.328 -3.218 0.500 1.00 0.00 C ATOM 514 O GLN A 561 0.120 -3.388 0.341 1.00 0.00 O ATOM 515 CB GLN A 561 2.771 -4.394 -1.202 1.00 0.00 C ATOM 516 CG GLN A 561 1.743 -5.077 -2.105 1.00 0.00 C ATOM 517 CD GLN A 561 1.734 -6.590 -1.878 1.00 0.00 C ATOM 518 OE1 GLN A 561 2.234 -7.367 -2.675 1.00 0.00 O ATOM 519 NE2 GLN A 561 1.138 -6.964 -0.749 1.00 0.00 N ATOM 0 H GLN A 561 4.244 -2.621 -0.205 1.00 0.00 H new ATOM 0 HA GLN A 561 1.680 -2.591 -1.516 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.703 -4.252 -1.749 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.996 -5.036 -0.350 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.752 -4.670 -1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.972 -4.864 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.740 -6.262 -0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.079 -7.953 -0.507 1.00 0.00 H new ATOM 528 N SER A 562 1.931 -3.172 1.679 1.00 0.00 N ATOM 529 CA SER A 562 1.176 -3.325 2.911 1.00 0.00 C ATOM 530 C SER A 562 -0.100 -2.483 2.851 1.00 0.00 C ATOM 531 O SER A 562 -1.152 -2.909 3.327 1.00 0.00 O ATOM 532 CB SER A 562 2.018 -2.926 4.125 1.00 0.00 C ATOM 533 OG SER A 562 2.051 -1.514 4.311 1.00 0.00 O ATOM 0 H SER A 562 2.933 -3.031 1.807 1.00 0.00 H new ATOM 0 HA SER A 562 0.906 -4.375 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 562 1.613 -3.400 5.019 1.00 0.00 H new ATOM 0 HB3 SER A 562 3.034 -3.299 4.000 1.00 0.00 H new ATOM 0 HG SER A 562 2.154 -1.072 3.442 1.00 0.00 H new ATOM 539 N ILE A 563 0.034 -1.304 2.262 1.00 0.00 N ATOM 540 CA ILE A 563 -1.096 -0.399 2.133 1.00 0.00 C ATOM 541 C ILE A 563 -2.202 -1.083 1.326 1.00 0.00 C ATOM 542 O ILE A 563 -3.381 -0.954 1.651 1.00 0.00 O ATOM 543 CB ILE A 563 -0.645 0.940 1.546 1.00 0.00 C ATOM 544 CG1 ILE A 563 0.562 1.494 2.307 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.804 1.938 1.505 1.00 0.00 C ATOM 546 CD1 ILE A 563 0.123 2.500 3.373 1.00 0.00 C ATOM 0 H ILE A 563 0.908 -0.954 1.869 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.513 -0.167 3.113 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.327 0.772 0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 563 1.107 0.675 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 563 1.248 1.974 1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.457 2.881 1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.607 1.538 0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.175 2.107 2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 563 0.999 2.878 3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.401 3.329 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -0.543 2.010 4.083 1.00 0.00 H new ATOM 558 N LEU A 564 -1.781 -1.794 0.290 1.00 0.00 N ATOM 559 CA LEU A 564 -2.722 -2.498 -0.565 1.00 0.00 C ATOM 560 C LEU A 564 -3.429 -3.584 0.247 1.00 0.00 C ATOM 561 O LEU A 564 -4.630 -3.799 0.090 1.00 0.00 O ATOM 562 CB LEU A 564 -2.016 -3.026 -1.816 1.00 0.00 C ATOM 563 CG LEU A 564 -2.784 -4.070 -2.628 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.315 -4.086 -4.084 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.685 -5.452 -1.979 1.00 0.00 C ATOM 0 H LEU A 564 -0.802 -1.898 0.024 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.493 -1.817 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.792 -2.181 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.062 -3.458 -1.515 1.00 0.00 H new ATOM 0 HG LEU A 564 -3.838 -3.791 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -2.877 -4.837 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.481 -3.105 -4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.253 -4.327 -4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.240 -6.175 -2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.639 -5.754 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.106 -5.413 -0.974 1.00 0.00 H new ATOM 577 N ILE A 565 -2.654 -4.241 1.098 1.00 0.00 N ATOM 578 CA ILE A 565 -3.192 -5.300 1.935 1.00 0.00 C ATOM 579 C ILE A 565 -4.238 -4.712 2.884 1.00 0.00 C ATOM 580 O ILE A 565 -5.332 -5.258 3.023 1.00 0.00 O ATOM 581 CB ILE A 565 -2.061 -6.043 2.650 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.177 -6.789 1.649 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.615 -6.974 3.731 1.00 0.00 C ATOM 584 CD1 ILE A 565 0.136 -7.230 2.300 1.00 0.00 C ATOM 0 H ILE A 565 -1.658 -4.060 1.226 1.00 0.00 H new ATOM 0 HA ILE A 565 -3.699 -6.048 1.325 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.431 -5.308 3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -1.709 -7.661 1.268 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.966 -6.146 0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -1.791 -7.490 4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.169 -6.389 4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.280 -7.707 3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.746 -7.758 1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.677 -6.354 2.659 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -0.078 -7.893 3.139 1.00 0.00 H new ATOM 596 N LEU A 566 -3.866 -3.607 3.513 1.00 0.00 N ATOM 597 CA LEU A 566 -4.759 -2.940 4.445 1.00 0.00 C ATOM 598 C LEU A 566 -5.948 -2.358 3.678 1.00 0.00 C ATOM 599 O LEU A 566 -7.068 -2.338 4.185 1.00 0.00 O ATOM 600 CB LEU A 566 -3.994 -1.904 5.271 1.00 0.00 C ATOM 601 CG LEU A 566 -3.890 -2.186 6.771 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.508 -2.735 7.132 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.244 -0.942 7.589 1.00 0.00 C ATOM 0 H LEU A 566 -2.958 -3.157 3.396 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.161 -3.654 5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.985 -1.819 4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.474 -0.935 5.136 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.618 -2.956 7.024 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.461 -2.927 8.204 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.332 -3.664 6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.745 -2.006 6.860 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.162 -1.170 8.652 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.558 -0.134 7.337 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.265 -0.635 7.361 1.00 0.00 H new ATOM 615 N LYS A 567 -5.664 -1.900 2.468 1.00 0.00 N ATOM 616 CA LYS A 567 -6.696 -1.320 1.625 1.00 0.00 C ATOM 617 C LYS A 567 -7.709 -2.403 1.249 1.00 0.00 C ATOM 618 O LYS A 567 -8.907 -2.136 1.165 1.00 0.00 O ATOM 619 CB LYS A 567 -6.070 -0.617 0.419 1.00 0.00 C ATOM 620 CG LYS A 567 -6.103 0.903 0.593 1.00 0.00 C ATOM 621 CD LYS A 567 -7.419 1.486 0.073 1.00 0.00 C ATOM 622 CE LYS A 567 -7.991 2.510 1.056 1.00 0.00 C ATOM 623 NZ LYS A 567 -9.442 2.694 0.826 1.00 0.00 N ATOM 0 H LYS A 567 -4.733 -1.919 2.051 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.242 -0.547 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.040 -0.950 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.607 -0.895 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -5.981 1.155 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.266 1.352 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.254 1.959 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.140 0.684 -0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -7.818 2.177 2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.474 3.463 0.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -9.815 3.392 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -9.599 3.033 -0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -9.932 1.787 0.960 1.00 0.00 H new ATOM 637 N GLU A 568 -7.191 -3.603 1.032 1.00 0.00 N ATOM 638 CA GLU A 568 -8.035 -4.728 0.666 1.00 0.00 C ATOM 639 C GLU A 568 -9.020 -5.042 1.794 1.00 0.00 C ATOM 640 O GLU A 568 -10.192 -5.316 1.542 1.00 0.00 O ATOM 641 CB GLU A 568 -7.192 -5.956 0.316 1.00 0.00 C ATOM 642 CG GLU A 568 -7.446 -6.403 -1.125 1.00 0.00 C ATOM 643 CD GLU A 568 -8.900 -6.840 -1.316 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.303 -7.791 -0.611 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.575 -6.214 -2.161 1.00 0.00 O ATOM 0 H GLU A 568 -6.197 -3.821 1.103 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.605 -4.455 -0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.135 -5.725 0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -7.428 -6.771 1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.215 -5.586 -1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.779 -7.227 -1.377 1.00 0.00 H new ATOM 652 N GLN A 569 -8.507 -4.991 3.015 1.00 0.00 N ATOM 653 CA GLN A 569 -9.326 -5.266 4.183 1.00 0.00 C ATOM 654 C GLN A 569 -10.387 -4.178 4.356 1.00 0.00 C ATOM 655 O GLN A 569 -11.534 -4.471 4.688 1.00 0.00 O ATOM 656 CB GLN A 569 -8.463 -5.396 5.440 1.00 0.00 C ATOM 657 CG GLN A 569 -8.123 -6.860 5.723 1.00 0.00 C ATOM 658 CD GLN A 569 -6.736 -6.989 6.355 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.582 -7.102 7.560 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.737 -6.966 5.477 1.00 0.00 N ATOM 0 H GLN A 569 -7.534 -4.763 3.220 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.833 -6.219 4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.544 -4.823 5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.991 -4.970 6.293 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.871 -7.288 6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -8.158 -7.431 4.795 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.935 -6.869 4.481 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.773 -7.046 5.800 1.00 0.00 H new ATOM 669 N ILE A 570 -9.966 -2.943 4.123 1.00 0.00 N ATOM 670 CA ILE A 570 -10.866 -1.809 4.249 1.00 0.00 C ATOM 671 C ILE A 570 -12.019 -1.966 3.256 1.00 0.00 C ATOM 672 O ILE A 570 -13.158 -1.615 3.561 1.00 0.00 O ATOM 673 CB ILE A 570 -10.097 -0.496 4.095 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.165 -0.263 5.287 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.054 0.678 3.878 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.178 0.870 4.998 1.00 0.00 C ATOM 0 H ILE A 570 -9.014 -2.703 3.848 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.305 -1.780 5.246 1.00 0.00 H new ATOM 0 HB ILE A 570 -9.471 -0.569 3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.754 -0.020 6.172 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.618 -1.179 5.510 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -10.481 1.599 3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -11.639 0.508 2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -11.724 0.764 4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.528 1.015 5.861 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -7.574 0.613 4.127 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -8.728 1.790 4.800 1.00 0.00 H new ATOM 688 N GLN A 571 -11.685 -2.495 2.088 1.00 0.00 N ATOM 689 CA GLN A 571 -12.678 -2.702 1.048 1.00 0.00 C ATOM 690 C GLN A 571 -13.736 -3.703 1.518 1.00 0.00 C ATOM 691 O GLN A 571 -14.900 -3.610 1.130 1.00 0.00 O ATOM 692 CB GLN A 571 -12.022 -3.169 -0.253 1.00 0.00 C ATOM 693 CG GLN A 571 -10.989 -2.151 -0.741 1.00 0.00 C ATOM 694 CD GLN A 571 -11.293 -1.706 -2.173 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.168 -2.231 -2.841 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.522 -0.712 -2.606 1.00 0.00 N ATOM 0 H GLN A 571 -10.740 -2.787 1.839 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.169 -1.750 0.847 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.541 -4.134 -0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -12.785 -3.314 -1.018 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -10.986 -1.284 -0.080 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -9.992 -2.589 -0.696 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -9.807 -0.317 -1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.646 -0.344 -3.549 1.00 0.00 H new ATOM 705 N LYS A 572 -13.294 -4.638 2.346 1.00 0.00 N ATOM 706 CA LYS A 572 -14.188 -5.655 2.873 1.00 0.00 C ATOM 707 C LYS A 572 -14.965 -5.080 4.059 1.00 0.00 C ATOM 708 O LYS A 572 -14.909 -5.620 5.163 1.00 0.00 O ATOM 709 CB LYS A 572 -13.412 -6.931 3.206 1.00 0.00 C ATOM 710 CG LYS A 572 -14.364 -8.100 3.464 1.00 0.00 C ATOM 711 CD LYS A 572 -13.637 -9.440 3.327 1.00 0.00 C ATOM 712 CE LYS A 572 -14.258 -10.497 4.241 1.00 0.00 C ATOM 713 NZ LYS A 572 -13.616 -11.813 4.023 1.00 0.00 N ATOM 0 H LYS A 572 -12.328 -4.713 2.665 1.00 0.00 H new ATOM 0 HA LYS A 572 -14.922 -5.944 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -12.741 -7.178 2.383 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -12.790 -6.763 4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.789 -8.013 4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -15.195 -8.059 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -13.682 -9.778 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -12.583 -9.313 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -14.143 -10.198 5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -15.328 -10.571 4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -14.050 -12.519 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -13.747 -12.104 3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -12.599 -11.742 4.231 1.00 0.00 H new