USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 533 GLN :FLIP amide:sc= -0.179 F(o=-4.5!,f=-0.18) USER MOD Single : A 535 HIS : no HD1:sc= -0.0148 X(o=-0.015,f=-0.27) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -157:sc= -4.11! (180deg=-6.4!) USER MOD Single : A 543 GLN :FLIP amide:sc= -1.27 F(o=-2.6!,f=-1.3) USER MOD Single : A 546 GLN : amide:sc= -10.2! C(o=-10!,f=-9.9!) USER MOD Single : A 548 THR OG1 : rot -170:sc= 0 USER MOD Single : A 551 GLN :FLIP amide:sc= -0.804 F(o=-4.4,f=-0.8) USER MOD Single : A 554 MET CE :methyl 150:sc= -0.068 (180deg=-0.547) USER MOD Single : A 559 GLN : amide:sc= -0.0175 X(o=-0.018,f=-0.095) USER MOD Single : A 561 GLN : amide:sc= -2.75! C(o=-2.7!,f=-7.2!) 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= 0 K(o=0,f=-1.2) USER MOD Single : A 571 GLN :FLIP amide:sc= -0.311 F(o=-1.5,f=-0.31) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 4.797 -10.605 -7.268 1.00 0.00 N ATOM 19 CA MET A 530 4.013 -9.526 -7.844 1.00 0.00 C ATOM 20 C MET A 530 4.918 -8.398 -8.344 1.00 0.00 C ATOM 21 O MET A 530 5.740 -7.877 -7.592 1.00 0.00 O ATOM 22 CB MET A 530 3.048 -8.978 -6.791 1.00 0.00 C ATOM 23 CG MET A 530 1.600 -9.326 -7.140 1.00 0.00 C ATOM 24 SD MET A 530 1.195 -8.699 -8.761 1.00 0.00 S ATOM 25 CE MET A 530 0.530 -10.177 -9.508 1.00 0.00 C ATOM 0 HA MET A 530 3.453 -9.921 -8.692 1.00 0.00 H new ATOM 0 HB2 MET A 530 3.299 -9.389 -5.813 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.159 -7.896 -6.719 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.461 -10.407 -7.114 1.00 0.00 H new ATOM 0 HG3 MET A 530 0.926 -8.900 -6.397 1.00 0.00 H new ATOM 0 HE1 MET A 530 0.225 -9.962 -10.532 1.00 0.00 H new ATOM 0 HE2 MET A 530 1.292 -10.957 -9.512 1.00 0.00 H new ATOM 0 HE3 MET A 530 -0.334 -10.517 -8.936 1.00 0.00 H new ATOM 35 N THR A 531 4.735 -8.053 -9.610 1.00 0.00 N ATOM 36 CA THR A 531 5.525 -6.996 -10.219 1.00 0.00 C ATOM 37 C THR A 531 5.557 -5.764 -9.312 1.00 0.00 C ATOM 38 O THR A 531 4.900 -5.737 -8.273 1.00 0.00 O ATOM 39 CB THR A 531 4.946 -6.714 -11.607 1.00 0.00 C ATOM 40 OG1 THR A 531 3.783 -7.535 -11.672 1.00 0.00 O ATOM 41 CG2 THR A 531 5.838 -7.242 -12.732 1.00 0.00 C ATOM 0 H THR A 531 4.051 -8.486 -10.231 1.00 0.00 H new ATOM 0 HA THR A 531 6.565 -7.299 -10.340 1.00 0.00 H new ATOM 0 HB THR A 531 4.805 -5.640 -11.729 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.344 -7.413 -12.540 1.00 0.00 H new ATOM 0 HG21 THR A 531 5.381 -7.016 -13.695 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.817 -6.766 -12.674 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.953 -8.321 -12.629 1.00 0.00 H new ATOM 49 N PRO A 532 6.349 -4.749 -9.750 1.00 0.00 N ATOM 50 CA PRO A 532 6.476 -3.517 -8.990 1.00 0.00 C ATOM 51 C PRO A 532 5.224 -2.651 -9.137 1.00 0.00 C ATOM 52 O PRO A 532 5.018 -1.715 -8.366 1.00 0.00 O ATOM 53 CB PRO A 532 7.729 -2.848 -9.531 1.00 0.00 C ATOM 54 CG PRO A 532 7.995 -3.492 -10.882 1.00 0.00 C ATOM 55 CD PRO A 532 7.142 -4.747 -10.976 1.00 0.00 C ATOM 0 HA PRO A 532 6.566 -3.691 -7.918 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.585 -1.772 -9.633 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.572 -2.994 -8.856 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.749 -2.802 -11.689 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.051 -3.740 -10.985 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.504 -4.727 -11.860 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.760 -5.642 -11.049 1.00 0.00 H new ATOM 63 N GLN A 533 4.420 -2.993 -10.133 1.00 0.00 N ATOM 64 CA GLN A 533 3.193 -2.258 -10.391 1.00 0.00 C ATOM 65 C GLN A 533 2.183 -2.500 -9.269 1.00 0.00 C ATOM 66 O GLN A 533 1.513 -1.571 -8.820 1.00 0.00 O ATOM 67 CB GLN A 533 2.604 -2.636 -11.751 1.00 0.00 C ATOM 68 CG GLN A 533 1.164 -2.136 -11.883 1.00 0.00 C ATOM 69 CD GLN A 533 0.180 -3.306 -11.945 1.00 0.00 C ATOM 70 OE1 GLN A 533 0.484 -4.311 -11.129 1.00 0.00 O flip ATOM 71 NE2 GLN A 533 -0.791 -3.296 -12.684 1.00 0.00 N flip ATOM 0 H GLN A 533 4.594 -3.769 -10.771 1.00 0.00 H new ATOM 0 HA GLN A 533 3.428 -1.194 -10.417 1.00 0.00 H new ATOM 0 HB2 GLN A 533 3.215 -2.210 -12.547 1.00 0.00 H new ATOM 0 HB3 GLN A 533 2.630 -3.719 -11.874 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.919 -1.495 -11.036 1.00 0.00 H new ATOM 0 HG3 GLN A 533 1.068 -1.527 -12.782 1.00 0.00 H new ATOM 0 HE21 GLN A 533 -0.966 -2.491 -13.286 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -1.428 -4.093 -12.700 1.00 0.00 H new ATOM 80 N ASP A 534 2.104 -3.754 -8.847 1.00 0.00 N ATOM 81 CA ASP A 534 1.186 -4.131 -7.786 1.00 0.00 C ATOM 82 C ASP A 534 1.668 -3.528 -6.464 1.00 0.00 C ATOM 83 O ASP A 534 0.859 -3.096 -5.644 1.00 0.00 O ATOM 84 CB ASP A 534 1.129 -5.650 -7.620 1.00 0.00 C ATOM 85 CG ASP A 534 -0.069 -6.170 -6.824 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.001 -6.095 -5.578 1.00 0.00 O ATOM 87 OD2 ASP A 534 -1.030 -6.629 -7.479 1.00 0.00 O ATOM 0 H ASP A 534 2.661 -4.522 -9.221 1.00 0.00 H new ATOM 0 HA ASP A 534 0.195 -3.761 -8.049 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.115 -6.108 -8.609 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.044 -5.981 -7.128 1.00 0.00 H new ATOM 92 N HIS A 535 2.982 -3.520 -6.298 1.00 0.00 N ATOM 93 CA HIS A 535 3.581 -2.979 -5.090 1.00 0.00 C ATOM 94 C HIS A 535 3.357 -1.466 -5.040 1.00 0.00 C ATOM 95 O HIS A 535 3.326 -0.874 -3.962 1.00 0.00 O ATOM 96 CB HIS A 535 5.059 -3.363 -4.997 1.00 0.00 C ATOM 97 CG HIS A 535 5.295 -4.813 -4.648 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.306 -5.777 -4.737 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.418 -5.453 -4.212 1.00 0.00 C ATOM 100 CE1 HIS A 535 4.820 -6.940 -4.367 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.129 -6.738 -4.042 1.00 0.00 N ATOM 0 H HIS A 535 3.649 -3.880 -6.980 1.00 0.00 H new ATOM 0 HA HIS A 535 3.098 -3.412 -4.214 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.541 -3.146 -5.950 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.540 -2.736 -4.246 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.379 -4.993 -4.035 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.295 -7.883 -4.329 1.00 0.00 H new ATOM 0 HE2 HIS A 535 6.779 -7.456 -3.721 1.00 0.00 H new ATOM 109 N GLU A 536 3.207 -0.883 -6.221 1.00 0.00 N ATOM 110 CA GLU A 536 2.988 0.549 -6.326 1.00 0.00 C ATOM 111 C GLU A 536 1.503 0.873 -6.149 1.00 0.00 C ATOM 112 O GLU A 536 1.086 2.015 -6.336 1.00 0.00 O ATOM 113 CB GLU A 536 3.511 1.088 -7.658 1.00 0.00 C ATOM 114 CG GLU A 536 3.934 2.553 -7.529 1.00 0.00 C ATOM 115 CD GLU A 536 4.758 2.995 -8.741 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.533 2.150 -9.238 1.00 0.00 O ATOM 117 OE2 GLU A 536 4.594 4.167 -9.142 1.00 0.00 O ATOM 0 H GLU A 536 3.233 -1.377 -7.113 1.00 0.00 H new ATOM 0 HA GLU A 536 3.545 1.041 -5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.359 0.489 -7.989 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.738 0.995 -8.421 1.00 0.00 H new ATOM 0 HG2 GLU A 536 3.050 3.184 -7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 536 4.518 2.688 -6.619 1.00 0.00 H new ATOM 124 N LYS A 537 0.745 -0.153 -5.790 1.00 0.00 N ATOM 125 CA LYS A 537 -0.685 0.008 -5.586 1.00 0.00 C ATOM 126 C LYS A 537 -0.924 0.911 -4.374 1.00 0.00 C ATOM 127 O LYS A 537 -1.983 1.525 -4.252 1.00 0.00 O ATOM 128 CB LYS A 537 -1.368 -1.357 -5.480 1.00 0.00 C ATOM 129 CG LYS A 537 -1.396 -2.062 -6.838 1.00 0.00 C ATOM 130 CD LYS A 537 -2.769 -1.924 -7.499 1.00 0.00 C ATOM 131 CE LYS A 537 -2.756 -2.501 -8.916 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.075 -2.319 -9.562 1.00 0.00 N ATOM 0 H LYS A 537 1.094 -1.099 -5.635 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.140 0.500 -6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.840 -1.977 -4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.386 -1.231 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.631 -1.637 -7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -1.155 -3.117 -6.709 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.519 -2.440 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.056 -0.873 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -1.984 -2.010 -9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.505 -3.561 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -4.049 -2.716 -10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.805 -2.808 -9.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.300 -1.305 -9.613 1.00 0.00 H new ATOM 146 N ALA A 538 0.078 0.963 -3.508 1.00 0.00 N ATOM 147 CA ALA A 538 -0.011 1.780 -2.310 1.00 0.00 C ATOM 148 C ALA A 538 -0.023 3.258 -2.706 1.00 0.00 C ATOM 149 O ALA A 538 -0.669 4.075 -2.051 1.00 0.00 O ATOM 150 CB ALA A 538 1.148 1.438 -1.372 1.00 0.00 C ATOM 0 H ALA A 538 0.955 0.453 -3.612 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.937 1.575 -1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.082 2.051 -0.473 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.095 0.384 -1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.094 1.635 -1.876 1.00 0.00 H new ATOM 156 N ALA A 539 0.699 3.557 -3.776 1.00 0.00 N ATOM 157 CA ALA A 539 0.780 4.922 -4.267 1.00 0.00 C ATOM 158 C ALA A 539 -0.627 5.424 -4.598 1.00 0.00 C ATOM 159 O ALA A 539 -0.938 6.596 -4.387 1.00 0.00 O ATOM 160 CB ALA A 539 1.717 4.976 -5.475 1.00 0.00 C ATOM 0 H ALA A 539 1.233 2.877 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 539 1.195 5.580 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.777 6.000 -5.843 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.710 4.637 -5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.332 4.329 -6.263 1.00 0.00 H new ATOM 166 N LEU A 540 -1.441 4.513 -5.111 1.00 0.00 N ATOM 167 CA LEU A 540 -2.807 4.849 -5.473 1.00 0.00 C ATOM 168 C LEU A 540 -3.595 5.195 -4.208 1.00 0.00 C ATOM 169 O LEU A 540 -4.485 6.044 -4.240 1.00 0.00 O ATOM 170 CB LEU A 540 -3.435 3.724 -6.299 1.00 0.00 C ATOM 171 CG LEU A 540 -4.176 2.644 -5.509 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.683 2.906 -5.502 1.00 0.00 C ATOM 173 CD2 LEU A 540 -3.839 1.249 -6.038 1.00 0.00 C ATOM 0 H LEU A 540 -1.180 3.542 -5.284 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.825 5.732 -6.112 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -4.132 4.168 -7.010 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.648 3.245 -6.881 1.00 0.00 H new ATOM 0 HG LEU A 540 -3.838 2.686 -4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.186 2.123 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.882 3.874 -5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.057 2.908 -6.526 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -4.379 0.500 -5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -4.131 1.177 -7.086 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -2.767 1.074 -5.947 1.00 0.00 H new ATOM 185 N ILE A 541 -3.240 4.520 -3.125 1.00 0.00 N ATOM 186 CA ILE A 541 -3.902 4.746 -1.852 1.00 0.00 C ATOM 187 C ILE A 541 -3.145 5.823 -1.071 1.00 0.00 C ATOM 188 O ILE A 541 -3.680 6.402 -0.128 1.00 0.00 O ATOM 189 CB ILE A 541 -4.060 3.429 -1.088 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.940 2.448 -1.864 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.585 3.676 0.327 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.316 1.051 -1.887 1.00 0.00 C ATOM 0 H ILE A 541 -2.502 3.816 -3.103 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.914 5.119 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.076 2.970 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.929 2.401 -1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -5.077 2.806 -2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.688 2.724 0.848 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.885 4.312 0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.556 4.168 0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.962 0.373 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -3.338 1.097 -2.366 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.203 0.686 -0.866 1.00 0.00 H new ATOM 204 N MET A 542 -1.912 6.057 -1.494 1.00 0.00 N ATOM 205 CA MET A 542 -1.075 7.054 -0.847 1.00 0.00 C ATOM 206 C MET A 542 -1.730 8.436 -0.898 1.00 0.00 C ATOM 207 O MET A 542 -1.604 9.221 0.041 1.00 0.00 O ATOM 208 CB MET A 542 0.286 7.108 -1.543 1.00 0.00 C ATOM 209 CG MET A 542 0.996 8.432 -1.256 1.00 0.00 C ATOM 210 SD MET A 542 0.566 9.638 -2.500 1.00 0.00 S ATOM 211 CE MET A 542 1.247 8.845 -3.948 1.00 0.00 C ATOM 0 H MET A 542 -1.472 5.574 -2.277 1.00 0.00 H new ATOM 0 HA MET A 542 -0.947 6.771 0.198 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.905 6.278 -1.203 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.154 6.988 -2.618 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.714 8.799 -0.269 1.00 0.00 H new ATOM 0 HG3 MET A 542 2.075 8.280 -1.243 1.00 0.00 H new ATOM 0 HE1 MET A 542 1.441 9.594 -4.716 1.00 0.00 H new ATOM 0 HE2 MET A 542 2.180 8.346 -3.685 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.537 8.110 -4.328 1.00 0.00 H new ATOM 221 N GLN A 543 -2.415 8.691 -2.003 1.00 0.00 N ATOM 222 CA GLN A 543 -3.089 9.964 -2.188 1.00 0.00 C ATOM 223 C GLN A 543 -4.192 10.138 -1.142 1.00 0.00 C ATOM 224 O GLN A 543 -4.278 11.179 -0.493 1.00 0.00 O ATOM 225 CB GLN A 543 -3.654 10.084 -3.605 1.00 0.00 C ATOM 226 CG GLN A 543 -2.541 9.981 -4.650 1.00 0.00 C ATOM 227 CD GLN A 543 -2.987 9.133 -5.843 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.519 7.962 -5.506 1.00 0.00 O flip ATOM 229 NE2 GLN A 543 -2.855 9.517 -6.994 1.00 0.00 N flip ATOM 0 H GLN A 543 -2.518 8.037 -2.779 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.359 10.762 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.390 9.298 -3.774 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.173 11.036 -3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.264 10.978 -4.991 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -1.652 9.541 -4.198 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -2.438 10.428 -7.183 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.162 8.926 -7.767 1.00 0.00 H new ATOM 238 N VAL A 544 -5.008 9.102 -1.011 1.00 0.00 N ATOM 239 CA VAL A 544 -6.101 9.128 -0.054 1.00 0.00 C ATOM 240 C VAL A 544 -5.535 9.035 1.364 1.00 0.00 C ATOM 241 O VAL A 544 -6.086 9.619 2.296 1.00 0.00 O ATOM 242 CB VAL A 544 -7.101 8.014 -0.373 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.371 8.160 0.468 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.432 7.984 -1.866 1.00 0.00 C ATOM 0 H VAL A 544 -4.934 8.240 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.648 10.068 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.636 7.063 -0.115 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -9.065 7.356 0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.115 8.107 1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.839 9.121 0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.144 7.183 -2.065 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.867 8.939 -2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.520 7.809 -2.437 1.00 0.00 H new ATOM 254 N LEU A 545 -4.441 8.297 1.483 1.00 0.00 N ATOM 255 CA LEU A 545 -3.794 8.121 2.772 1.00 0.00 C ATOM 256 C LEU A 545 -3.472 9.493 3.368 1.00 0.00 C ATOM 257 O LEU A 545 -4.265 10.044 4.130 1.00 0.00 O ATOM 258 CB LEU A 545 -2.574 7.207 2.638 1.00 0.00 C ATOM 259 CG LEU A 545 -1.901 6.791 3.948 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.522 5.507 4.500 1.00 0.00 C ATOM 261 CD2 LEU A 545 -0.386 6.665 3.770 1.00 0.00 C ATOM 0 H LEU A 545 -3.986 7.814 0.708 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.465 7.620 3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.877 6.305 2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.834 7.711 2.016 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.075 7.575 4.685 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.025 5.234 5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -3.583 5.668 4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.400 4.703 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 545 0.068 6.368 4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.170 5.912 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 545 0.024 7.625 3.456 1.00 0.00 H new ATOM 273 N GLN A 546 -2.308 10.005 2.998 1.00 0.00 N ATOM 274 CA GLN A 546 -1.871 11.302 3.487 1.00 0.00 C ATOM 275 C GLN A 546 -2.017 12.359 2.390 1.00 0.00 C ATOM 276 O GLN A 546 -2.268 13.528 2.679 1.00 0.00 O ATOM 277 CB GLN A 546 -0.431 11.239 3.999 1.00 0.00 C ATOM 278 CG GLN A 546 -0.075 9.825 4.460 1.00 0.00 C ATOM 279 CD GLN A 546 0.928 9.173 3.505 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.795 8.411 3.899 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.761 9.514 2.230 1.00 0.00 N ATOM 0 H GLN A 546 -1.653 9.545 2.365 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.507 11.585 4.325 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.253 11.551 3.210 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.304 11.938 4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.345 9.861 5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -0.979 9.218 4.514 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.014 10.158 1.968 1.00 0.00 H new ATOM 0 HE22 GLN A 546 1.380 9.132 1.515 1.00 0.00 H new ATOM 290 N LEU A 547 -1.854 11.910 1.154 1.00 0.00 N ATOM 291 CA LEU A 547 -1.964 12.803 0.013 1.00 0.00 C ATOM 292 C LEU A 547 -0.567 13.271 -0.400 1.00 0.00 C ATOM 293 O LEU A 547 -0.399 14.393 -0.873 1.00 0.00 O ATOM 294 CB LEU A 547 -2.930 13.949 0.320 1.00 0.00 C ATOM 295 CG LEU A 547 -3.514 14.677 -0.892 1.00 0.00 C ATOM 296 CD1 LEU A 547 -3.582 13.751 -2.108 1.00 0.00 C ATOM 297 CD2 LEU A 547 -4.877 15.289 -0.560 1.00 0.00 C ATOM 0 H LEU A 547 -1.647 10.940 0.918 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.390 12.277 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.754 13.554 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.411 14.679 0.942 1.00 0.00 H new ATOM 0 HG LEU A 547 -2.847 15.499 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -4.001 14.294 -2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -2.579 13.405 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -4.215 12.894 -1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -5.270 15.801 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -5.567 14.500 -0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.766 16.003 0.256 1.00 0.00 H new ATOM 309 N THR A 548 0.400 12.386 -0.206 1.00 0.00 N ATOM 310 CA THR A 548 1.777 12.694 -0.553 1.00 0.00 C ATOM 311 C THR A 548 2.560 11.407 -0.819 1.00 0.00 C ATOM 312 O THR A 548 2.490 10.460 -0.038 1.00 0.00 O ATOM 313 CB THR A 548 2.369 13.544 0.573 1.00 0.00 C ATOM 314 OG1 THR A 548 1.849 12.955 1.762 1.00 0.00 O ATOM 315 CG2 THR A 548 1.810 14.968 0.588 1.00 0.00 C ATOM 0 H THR A 548 0.257 11.456 0.187 1.00 0.00 H new ATOM 0 HA THR A 548 1.833 13.269 -1.478 1.00 0.00 H new ATOM 0 HB THR A 548 3.453 13.581 0.468 1.00 0.00 H new ATOM 0 HG1 THR A 548 2.050 13.532 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 548 2.263 15.528 1.406 1.00 0.00 H new ATOM 0 HG22 THR A 548 2.039 15.459 -0.358 1.00 0.00 H new ATOM 0 HG23 THR A 548 0.729 14.933 0.727 1.00 0.00 H new ATOM 323 N ALA A 549 3.289 11.415 -1.926 1.00 0.00 N ATOM 324 CA ALA A 549 4.085 10.260 -2.305 1.00 0.00 C ATOM 325 C ALA A 549 5.415 10.291 -1.548 1.00 0.00 C ATOM 326 O ALA A 549 6.046 9.254 -1.352 1.00 0.00 O ATOM 327 CB ALA A 549 4.279 10.249 -3.823 1.00 0.00 C ATOM 0 H ALA A 549 3.345 12.202 -2.572 1.00 0.00 H new ATOM 0 HA ALA A 549 3.573 9.336 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.876 9.383 -4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.307 10.197 -4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.792 11.160 -4.131 1.00 0.00 H new ATOM 333 N ASP A 550 5.800 11.492 -1.143 1.00 0.00 N ATOM 334 CA ASP A 550 7.043 11.673 -0.412 1.00 0.00 C ATOM 335 C ASP A 550 6.982 10.877 0.893 1.00 0.00 C ATOM 336 O ASP A 550 7.973 10.274 1.303 1.00 0.00 O ATOM 337 CB ASP A 550 7.266 13.144 -0.059 1.00 0.00 C ATOM 338 CG ASP A 550 8.728 13.594 -0.054 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.598 12.699 -0.116 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.943 14.824 0.010 1.00 0.00 O ATOM 0 H ASP A 550 5.273 12.350 -1.307 1.00 0.00 H new ATOM 0 HA ASP A 550 7.860 11.327 -1.045 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.715 13.760 -0.769 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.840 13.334 0.926 1.00 0.00 H new ATOM 345 N GLN A 551 5.809 10.900 1.509 1.00 0.00 N ATOM 346 CA GLN A 551 5.606 10.188 2.759 1.00 0.00 C ATOM 347 C GLN A 551 5.711 8.678 2.533 1.00 0.00 C ATOM 348 O GLN A 551 6.349 7.973 3.313 1.00 0.00 O ATOM 349 CB GLN A 551 4.260 10.556 3.387 1.00 0.00 C ATOM 350 CG GLN A 551 4.296 11.969 3.971 1.00 0.00 C ATOM 351 CD GLN A 551 3.440 12.061 5.236 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.199 11.606 5.084 1.00 0.00 O flip ATOM 353 NE2 GLN A 551 3.877 12.516 6.280 1.00 0.00 N flip ATOM 0 H GLN A 551 4.989 11.401 1.165 1.00 0.00 H new ATOM 0 HA GLN A 551 6.389 10.487 3.456 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.474 10.489 2.635 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.013 9.841 4.171 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.325 12.244 4.203 1.00 0.00 H new ATOM 0 HG3 GLN A 551 3.934 12.682 3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 551 4.840 12.848 6.328 1.00 0.00 H new ATOM 0 HE22 GLN A 551 3.279 12.564 7.105 1.00 0.00 H new ATOM 362 N ILE A 552 5.076 8.227 1.462 1.00 0.00 N ATOM 363 CA ILE A 552 5.090 6.814 1.123 1.00 0.00 C ATOM 364 C ILE A 552 6.465 6.441 0.565 1.00 0.00 C ATOM 365 O ILE A 552 6.907 5.302 0.703 1.00 0.00 O ATOM 366 CB ILE A 552 3.932 6.476 0.182 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.607 6.412 0.944 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.212 5.186 -0.591 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.004 5.007 0.878 1.00 0.00 C ATOM 0 H ILE A 552 4.548 8.815 0.817 1.00 0.00 H new ATOM 0 HA ILE A 552 4.932 6.207 2.015 1.00 0.00 H new ATOM 0 HB ILE A 552 3.843 7.277 -0.551 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.768 6.694 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.906 7.133 0.523 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.373 4.969 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.119 5.306 -1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.343 4.362 0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.063 4.989 1.427 1.00 0.00 H new ATOM 0 HD12 ILE A 552 1.822 4.738 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.697 4.292 1.322 1.00 0.00 H new ATOM 381 N ALA A 553 7.103 7.424 -0.054 1.00 0.00 N ATOM 382 CA ALA A 553 8.419 7.213 -0.634 1.00 0.00 C ATOM 383 C ALA A 553 9.401 6.819 0.471 1.00 0.00 C ATOM 384 O ALA A 553 10.429 6.201 0.200 1.00 0.00 O ATOM 385 CB ALA A 553 8.856 8.476 -1.379 1.00 0.00 C ATOM 0 H ALA A 553 6.733 8.368 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 553 8.394 6.399 -1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.843 8.319 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.141 8.697 -2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.896 9.314 -0.683 1.00 0.00 H new ATOM 391 N MET A 554 9.049 7.192 1.693 1.00 0.00 N ATOM 392 CA MET A 554 9.887 6.884 2.840 1.00 0.00 C ATOM 393 C MET A 554 9.623 5.465 3.347 1.00 0.00 C ATOM 394 O MET A 554 10.314 4.984 4.243 1.00 0.00 O ATOM 395 CB MET A 554 9.606 7.887 3.961 1.00 0.00 C ATOM 396 CG MET A 554 10.148 9.273 3.604 1.00 0.00 C ATOM 397 SD MET A 554 11.205 9.870 4.913 1.00 0.00 S ATOM 398 CE MET A 554 12.530 8.679 4.809 1.00 0.00 C ATOM 0 H MET A 554 8.195 7.704 1.914 1.00 0.00 H new ATOM 0 HA MET A 554 10.931 6.951 2.532 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.532 7.947 4.140 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.064 7.541 4.887 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.705 9.225 2.669 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.322 9.967 3.447 1.00 0.00 H new ATOM 0 HE1 MET A 554 13.464 9.145 5.124 1.00 0.00 H new ATOM 0 HE2 MET A 554 12.310 7.832 5.459 1.00 0.00 H new ATOM 0 HE3 MET A 554 12.627 8.331 3.780 1.00 0.00 H new ATOM 408 N LEU A 555 8.621 4.835 2.751 1.00 0.00 N ATOM 409 CA LEU A 555 8.258 3.480 3.131 1.00 0.00 C ATOM 410 C LEU A 555 9.241 2.495 2.495 1.00 0.00 C ATOM 411 O LEU A 555 9.673 2.690 1.360 1.00 0.00 O ATOM 412 CB LEU A 555 6.794 3.200 2.782 1.00 0.00 C ATOM 413 CG LEU A 555 5.756 4.057 3.509 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.359 3.840 2.923 1.00 0.00 C ATOM 415 CD2 LEU A 555 5.791 3.799 5.017 1.00 0.00 C ATOM 0 H LEU A 555 8.050 5.238 2.008 1.00 0.00 H new ATOM 0 HA LEU A 555 8.334 3.354 4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.664 3.339 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.584 2.152 2.995 1.00 0.00 H new ATOM 0 HG LEU A 555 6.011 5.106 3.356 1.00 0.00 H new ATOM 0 HD11 LEU A 555 3.640 4.461 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.361 4.113 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.080 2.791 3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.044 4.421 5.510 1.00 0.00 H new ATOM 0 HD22 LEU A 555 5.575 2.749 5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 555 6.780 4.044 5.405 1.00 0.00 H new ATOM 427 N PRO A 556 9.574 1.432 3.274 1.00 0.00 N ATOM 428 CA PRO A 556 10.498 0.416 2.798 1.00 0.00 C ATOM 429 C PRO A 556 9.825 -0.501 1.774 1.00 0.00 C ATOM 430 O PRO A 556 8.625 -0.389 1.529 1.00 0.00 O ATOM 431 CB PRO A 556 10.949 -0.321 4.049 1.00 0.00 C ATOM 432 CG PRO A 556 9.916 -0.002 5.117 1.00 0.00 C ATOM 433 CD PRO A 556 9.081 1.168 4.623 1.00 0.00 C ATOM 0 HA PRO A 556 11.353 0.838 2.270 1.00 0.00 H new ATOM 0 HB2 PRO A 556 11.007 -1.395 3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.943 0.005 4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.283 -0.869 5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.405 0.249 6.058 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.019 0.921 4.615 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.201 2.040 5.266 1.00 0.00 H new ATOM 441 N PRO A 557 10.650 -1.410 1.188 1.00 0.00 N ATOM 442 CA PRO A 557 10.148 -2.345 0.196 1.00 0.00 C ATOM 443 C PRO A 557 9.332 -3.458 0.855 1.00 0.00 C ATOM 444 O PRO A 557 9.794 -4.095 1.801 1.00 0.00 O ATOM 445 CB PRO A 557 11.386 -2.860 -0.521 1.00 0.00 C ATOM 446 CG PRO A 557 12.557 -2.553 0.398 1.00 0.00 C ATOM 447 CD PRO A 557 12.077 -1.571 1.454 1.00 0.00 C ATOM 0 HA PRO A 557 9.460 -1.880 -0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 557 11.310 -3.930 -0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 557 11.509 -2.371 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 557 12.925 -3.466 0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 557 13.386 -2.129 -0.169 1.00 0.00 H new ATOM 0 HD2 PRO A 557 12.252 -1.954 2.460 1.00 0.00 H new ATOM 0 HD3 PRO A 557 12.604 -0.620 1.379 1.00 0.00 H new ATOM 455 N GLU A 558 8.133 -3.660 0.330 1.00 0.00 N ATOM 456 CA GLU A 558 7.248 -4.686 0.855 1.00 0.00 C ATOM 457 C GLU A 558 6.292 -4.084 1.888 1.00 0.00 C ATOM 458 O GLU A 558 5.271 -4.685 2.218 1.00 0.00 O ATOM 459 CB GLU A 558 8.047 -5.843 1.457 1.00 0.00 C ATOM 460 CG GLU A 558 7.235 -7.140 1.435 1.00 0.00 C ATOM 461 CD GLU A 558 7.389 -7.906 2.750 1.00 0.00 C ATOM 462 OE1 GLU A 558 6.976 -7.343 3.787 1.00 0.00 O ATOM 463 OE2 GLU A 558 7.917 -9.038 2.689 1.00 0.00 O ATOM 0 H GLU A 558 7.753 -3.130 -0.454 1.00 0.00 H new ATOM 0 HA GLU A 558 6.657 -5.086 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 558 8.973 -5.980 0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.326 -5.602 2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 558 6.183 -6.912 1.264 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.564 -7.765 0.605 1.00 0.00 H new ATOM 470 N GLN A 559 6.658 -2.905 2.369 1.00 0.00 N ATOM 471 CA GLN A 559 5.846 -2.215 3.357 1.00 0.00 C ATOM 472 C GLN A 559 4.794 -1.346 2.666 1.00 0.00 C ATOM 473 O GLN A 559 3.707 -1.136 3.203 1.00 0.00 O ATOM 474 CB GLN A 559 6.717 -1.379 4.296 1.00 0.00 C ATOM 475 CG GLN A 559 6.899 -2.079 5.644 1.00 0.00 C ATOM 476 CD GLN A 559 6.339 -1.227 6.785 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.237 -0.707 6.723 1.00 0.00 O ATOM 478 NE2 GLN A 559 7.158 -1.112 7.827 1.00 0.00 N ATOM 0 H GLN A 559 7.506 -2.410 2.093 1.00 0.00 H new ATOM 0 HA GLN A 559 5.332 -2.962 3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.691 -1.207 3.837 1.00 0.00 H new ATOM 0 HB3 GLN A 559 6.259 -0.402 4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.396 -3.046 5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.957 -2.274 5.817 1.00 0.00 H new ATOM 0 HE21 GLN A 559 8.068 -1.573 7.814 1.00 0.00 H new ATOM 0 HE22 GLN A 559 6.876 -0.562 8.639 1.00 0.00 H new ATOM 487 N ARG A 560 5.154 -0.862 1.486 1.00 0.00 N ATOM 488 CA ARG A 560 4.254 -0.020 0.716 1.00 0.00 C ATOM 489 C ARG A 560 2.980 -0.789 0.362 1.00 0.00 C ATOM 490 O ARG A 560 1.885 -0.406 0.771 1.00 0.00 O ATOM 491 CB ARG A 560 4.922 0.468 -0.571 1.00 0.00 C ATOM 492 CG ARG A 560 6.172 1.294 -0.261 1.00 0.00 C ATOM 493 CD ARG A 560 6.300 2.476 -1.223 1.00 0.00 C ATOM 494 NE ARG A 560 6.273 1.995 -2.623 1.00 0.00 N ATOM 495 CZ ARG A 560 6.681 2.718 -3.674 1.00 0.00 C ATOM 496 NH1 ARG A 560 7.150 3.960 -3.492 1.00 0.00 N ATOM 497 NH2 ARG A 560 6.620 2.199 -4.908 1.00 0.00 N ATOM 0 H ARG A 560 6.057 -1.037 1.044 1.00 0.00 H new ATOM 0 HA ARG A 560 4.001 0.844 1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.191 -0.387 -1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.217 1.070 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.126 1.659 0.765 1.00 0.00 H new ATOM 0 HG3 ARG A 560 7.057 0.662 -0.335 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.486 3.181 -1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.230 3.012 -1.032 1.00 0.00 H new ATOM 0 HE ARG A 560 5.922 1.054 -2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 560 7.196 4.355 -2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 560 7.461 4.510 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 560 6.263 1.254 -5.047 1.00 0.00 H new ATOM 0 HH22 ARG A 560 6.931 2.749 -5.709 1.00 0.00 H new ATOM 511 N GLN A 561 3.165 -1.860 -0.396 1.00 0.00 N ATOM 512 CA GLN A 561 2.044 -2.687 -0.810 1.00 0.00 C ATOM 513 C GLN A 561 1.175 -3.047 0.397 1.00 0.00 C ATOM 514 O GLN A 561 0.000 -3.376 0.244 1.00 0.00 O ATOM 515 CB GLN A 561 2.529 -3.946 -1.532 1.00 0.00 C ATOM 516 CG GLN A 561 1.364 -4.675 -2.204 1.00 0.00 C ATOM 517 CD GLN A 561 1.049 -5.987 -1.483 1.00 0.00 C ATOM 518 OE1 GLN A 561 -0.091 -6.300 -1.179 1.00 0.00 O ATOM 519 NE2 GLN A 561 2.119 -6.734 -1.227 1.00 0.00 N ATOM 0 H GLN A 561 4.075 -2.174 -0.734 1.00 0.00 H new ATOM 0 HA GLN A 561 1.437 -2.116 -1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.274 -3.676 -2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 561 3.018 -4.612 -0.821 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.482 -4.035 -2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.610 -4.879 -3.246 1.00 0.00 H new ATOM 0 HE21 GLN A 561 3.045 -6.412 -1.509 1.00 0.00 H new ATOM 0 HE22 GLN A 561 2.014 -7.629 -0.749 1.00 0.00 H new ATOM 528 N SER A 562 1.787 -2.972 1.569 1.00 0.00 N ATOM 529 CA SER A 562 1.084 -3.286 2.802 1.00 0.00 C ATOM 530 C SER A 562 -0.223 -2.494 2.875 1.00 0.00 C ATOM 531 O SER A 562 -1.214 -2.974 3.423 1.00 0.00 O ATOM 532 CB SER A 562 1.955 -2.987 4.024 1.00 0.00 C ATOM 533 OG SER A 562 1.618 -3.814 5.134 1.00 0.00 O ATOM 0 H SER A 562 2.762 -2.698 1.692 1.00 0.00 H new ATOM 0 HA SER A 562 0.856 -4.352 2.804 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.004 -3.135 3.767 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.840 -1.940 4.304 1.00 0.00 H new ATOM 0 HG SER A 562 2.197 -3.594 5.893 1.00 0.00 H new ATOM 539 N ILE A 563 -0.182 -1.294 2.314 1.00 0.00 N ATOM 540 CA ILE A 563 -1.351 -0.431 2.309 1.00 0.00 C ATOM 541 C ILE A 563 -2.464 -1.091 1.492 1.00 0.00 C ATOM 542 O ILE A 563 -3.633 -1.034 1.869 1.00 0.00 O ATOM 543 CB ILE A 563 -0.980 0.971 1.822 1.00 0.00 C ATOM 544 CG1 ILE A 563 -1.329 2.027 2.873 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.629 1.272 0.470 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.790 3.401 2.470 1.00 0.00 C ATOM 0 H ILE A 563 0.642 -0.899 1.860 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.732 -0.301 3.322 1.00 0.00 H new ATOM 0 HB ILE A 563 0.100 1.007 1.676 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -2.411 2.079 2.996 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.912 1.737 3.837 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.349 2.275 0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -1.288 0.545 -0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.713 1.211 0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -1.052 4.133 3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.294 3.352 2.371 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.228 3.699 1.517 1.00 0.00 H new ATOM 558 N LEU A 564 -2.060 -1.702 0.387 1.00 0.00 N ATOM 559 CA LEU A 564 -3.008 -2.372 -0.486 1.00 0.00 C ATOM 560 C LEU A 564 -3.731 -3.469 0.298 1.00 0.00 C ATOM 561 O LEU A 564 -4.907 -3.736 0.059 1.00 0.00 O ATOM 562 CB LEU A 564 -2.308 -2.878 -1.749 1.00 0.00 C ATOM 563 CG LEU A 564 -3.085 -3.898 -2.584 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.668 -3.834 -4.054 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.937 -5.307 -2.006 1.00 0.00 C ATOM 0 H LEU A 564 -1.089 -1.747 0.077 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.769 -1.672 -0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.078 -2.020 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.357 -3.325 -1.459 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.143 -3.642 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.235 -4.569 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.868 -2.837 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.603 -4.051 -4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.499 -6.012 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.884 -5.589 -2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.322 -5.324 -0.987 1.00 0.00 H new ATOM 577 N ILE A 565 -2.995 -4.076 1.218 1.00 0.00 N ATOM 578 CA ILE A 565 -3.551 -5.138 2.039 1.00 0.00 C ATOM 579 C ILE A 565 -4.531 -4.537 3.049 1.00 0.00 C ATOM 580 O ILE A 565 -5.632 -5.054 3.233 1.00 0.00 O ATOM 581 CB ILE A 565 -2.432 -5.959 2.683 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.602 -6.683 1.620 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.992 -6.925 3.728 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.197 -6.994 2.140 1.00 0.00 C ATOM 0 H ILE A 565 -2.019 -3.853 1.413 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.116 -5.838 1.424 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.763 -5.274 3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.100 -7.609 1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.534 -6.066 0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.176 -7.496 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.504 -6.361 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.696 -7.608 3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.372 -7.508 1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.307 -6.064 2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -0.268 -7.631 3.022 1.00 0.00 H new ATOM 596 N LEU A 566 -4.096 -3.454 3.675 1.00 0.00 N ATOM 597 CA LEU A 566 -4.921 -2.777 4.661 1.00 0.00 C ATOM 598 C LEU A 566 -6.149 -2.181 3.970 1.00 0.00 C ATOM 599 O LEU A 566 -7.233 -2.140 4.549 1.00 0.00 O ATOM 600 CB LEU A 566 -4.094 -1.751 5.438 1.00 0.00 C ATOM 601 CG LEU A 566 -4.090 -1.907 6.961 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.702 -2.304 7.467 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.609 -0.640 7.643 1.00 0.00 C ATOM 0 H LEU A 566 -3.182 -3.028 3.519 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.286 -3.486 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -3.064 -1.801 5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.466 -0.755 5.196 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.772 -2.716 7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.726 -2.408 8.552 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.409 -3.253 7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.981 -1.534 7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.596 -0.777 8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.972 0.204 7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.629 -0.442 7.315 1.00 0.00 H new ATOM 615 N LYS A 567 -5.937 -1.734 2.741 1.00 0.00 N ATOM 616 CA LYS A 567 -7.013 -1.142 1.964 1.00 0.00 C ATOM 617 C LYS A 567 -8.118 -2.180 1.759 1.00 0.00 C ATOM 618 O LYS A 567 -9.302 -1.857 1.846 1.00 0.00 O ATOM 619 CB LYS A 567 -6.471 -0.554 0.660 1.00 0.00 C ATOM 620 CG LYS A 567 -6.842 0.925 0.530 1.00 0.00 C ATOM 621 CD LYS A 567 -7.821 1.146 -0.626 1.00 0.00 C ATOM 622 CE LYS A 567 -8.395 2.563 -0.594 1.00 0.00 C ATOM 623 NZ LYS A 567 -9.779 2.573 -1.119 1.00 0.00 N ATOM 0 H LYS A 567 -5.036 -1.770 2.264 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.457 -0.305 2.503 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.387 -0.665 0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.872 -1.109 -0.188 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -7.288 1.275 1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.941 1.516 0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.313 0.977 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.632 0.420 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -8.384 2.943 0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.769 3.229 -1.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -10.154 3.543 -1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -9.780 2.230 -2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.376 1.953 -0.535 1.00 0.00 H new ATOM 637 N GLU A 568 -7.693 -3.405 1.489 1.00 0.00 N ATOM 638 CA GLU A 568 -8.632 -4.492 1.270 1.00 0.00 C ATOM 639 C GLU A 568 -9.472 -4.729 2.527 1.00 0.00 C ATOM 640 O GLU A 568 -10.646 -5.085 2.435 1.00 0.00 O ATOM 641 CB GLU A 568 -7.903 -5.770 0.849 1.00 0.00 C ATOM 642 CG GLU A 568 -7.700 -6.704 2.044 1.00 0.00 C ATOM 643 CD GLU A 568 -8.932 -7.582 2.270 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.041 -8.601 1.555 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.737 -7.214 3.153 1.00 0.00 O ATOM 0 H GLU A 568 -6.710 -3.669 1.417 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.301 -4.210 0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -8.476 -6.282 0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.937 -5.515 0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.827 -7.334 1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -7.499 -6.116 2.940 1.00 0.00 H new ATOM 652 N GLN A 569 -8.839 -4.520 3.671 1.00 0.00 N ATOM 653 CA GLN A 569 -9.513 -4.706 4.945 1.00 0.00 C ATOM 654 C GLN A 569 -10.642 -3.685 5.102 1.00 0.00 C ATOM 655 O GLN A 569 -11.710 -4.010 5.617 1.00 0.00 O ATOM 656 CB GLN A 569 -8.524 -4.613 6.108 1.00 0.00 C ATOM 657 CG GLN A 569 -7.519 -5.766 6.067 1.00 0.00 C ATOM 658 CD GLN A 569 -6.659 -5.789 7.332 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.887 -5.058 8.282 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.661 -6.668 7.292 1.00 0.00 N ATOM 0 H GLN A 569 -7.866 -4.223 3.743 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.948 -5.705 4.961 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.994 -3.662 6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.066 -4.632 7.053 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.050 -6.713 5.967 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -6.880 -5.665 5.190 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.526 -7.250 6.465 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.030 -6.760 8.088 1.00 0.00 H new ATOM 669 N ILE A 570 -10.366 -2.471 4.647 1.00 0.00 N ATOM 670 CA ILE A 570 -11.345 -1.401 4.731 1.00 0.00 C ATOM 671 C ILE A 570 -12.602 -1.803 3.957 1.00 0.00 C ATOM 672 O ILE A 570 -13.718 -1.505 4.381 1.00 0.00 O ATOM 673 CB ILE A 570 -10.733 -0.078 4.265 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.475 0.258 5.069 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.764 1.051 4.315 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.665 1.361 4.385 1.00 0.00 C ATOM 0 H ILE A 570 -9.479 -2.205 4.219 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.646 -1.240 5.766 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.429 -0.190 3.224 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.755 0.577 6.073 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.860 -0.635 5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.303 1.980 3.979 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.603 0.806 3.664 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.121 1.173 5.338 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.777 1.580 4.977 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.366 1.029 3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.275 2.260 4.299 1.00 0.00 H new ATOM 688 N GLN A 571 -12.379 -2.474 2.837 1.00 0.00 N ATOM 689 CA GLN A 571 -13.480 -2.921 2.000 1.00 0.00 C ATOM 690 C GLN A 571 -14.328 -3.954 2.745 1.00 0.00 C ATOM 691 O GLN A 571 -15.556 -3.901 2.702 1.00 0.00 O ATOM 692 CB GLN A 571 -12.967 -3.486 0.674 1.00 0.00 C ATOM 693 CG GLN A 571 -12.745 -2.370 -0.348 1.00 0.00 C ATOM 694 CD GLN A 571 -11.306 -2.381 -0.868 1.00 0.00 C ATOM 695 OE1 GLN A 571 -10.556 -1.384 -0.407 1.00 0.00 O flip ATOM 696 NE2 GLN A 571 -10.903 -3.238 -1.638 1.00 0.00 N flip ATOM 0 H GLN A 571 -11.452 -2.719 2.489 1.00 0.00 H new ATOM 0 HA GLN A 571 -14.109 -2.061 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -12.033 -4.023 0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.683 -4.207 0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -13.437 -2.492 -1.181 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -12.963 -1.405 0.109 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -11.532 -3.977 -1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -9.937 -3.216 -1.966 1.00 0.00 H new ATOM 705 N LYS A 572 -13.638 -4.869 3.411 1.00 0.00 N ATOM 706 CA LYS A 572 -14.313 -5.912 4.165 1.00 0.00 C ATOM 707 C LYS A 572 -15.507 -6.426 3.359 1.00 0.00 C ATOM 708 O LYS A 572 -16.634 -6.440 3.852 1.00 0.00 O ATOM 709 CB LYS A 572 -14.683 -5.410 5.562 1.00 0.00 C ATOM 710 CG LYS A 572 -15.477 -4.104 5.482 1.00 0.00 C ATOM 711 CD LYS A 572 -15.907 -3.639 6.875 1.00 0.00 C ATOM 712 CE LYS A 572 -15.325 -2.261 7.197 1.00 0.00 C ATOM 713 NZ LYS A 572 -16.232 -1.511 8.093 1.00 0.00 N ATOM 0 H LYS A 572 -12.619 -4.910 3.444 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.646 -6.760 4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.272 -6.167 6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -13.777 -5.254 6.148 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.869 -3.333 5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -16.357 -4.247 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -16.995 -3.600 6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -15.576 -4.361 7.622 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -14.349 -2.373 7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -15.170 -1.701 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -15.821 -0.578 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -17.154 -1.387 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -16.359 -2.039 8.980 1.00 0.00 H new