USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 548 THR OG1 : rot -140:sc= -4.05! USER MOD Set 1.2: A 551 GLN : amide:sc= -2.28 K(o=-6.3,f=-7.9!) USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN : amide:sc= -6.23! C(o=-6.2!,f=-8.4!) USER MOD Single : A 535 HIS : no HD1:sc= -0.0941 X(o=-0.094,f=-0.26) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -109:sc= -3.96! (180deg=-7.74!) USER MOD Single : A 543 GLN : amide:sc= -2.76! K(o=-2.8!,f=-1.3) USER MOD Single : A 546 GLN : amide:sc= -3.5! C(o=-3.5!,f=-2.5!) USER MOD Single : A 554 MET CE :methyl 165:sc= -0.876 (180deg=-1.16) USER MOD Single : A 559 GLN : amide:sc=-0.00314 K(o=-0.0031,f=-0.66) USER MOD Single : A 561 GLN : amide:sc= -4.14! C(o=-4.1!,f=-1.9!) 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= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 571 GLN : amide:sc= -0.845 K(o=-0.85,f=-2!) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 6.365 -9.696 -7.855 1.00 0.00 N ATOM 19 CA MET A 530 5.401 -8.644 -8.130 1.00 0.00 C ATOM 20 C MET A 530 6.106 -7.332 -8.479 1.00 0.00 C ATOM 21 O MET A 530 6.786 -6.746 -7.639 1.00 0.00 O ATOM 22 CB MET A 530 4.510 -8.435 -6.904 1.00 0.00 C ATOM 23 CG MET A 530 3.090 -8.941 -7.165 1.00 0.00 C ATOM 24 SD MET A 530 2.744 -10.352 -6.128 1.00 0.00 S ATOM 25 CE MET A 530 1.129 -10.800 -6.741 1.00 0.00 C ATOM 0 HA MET A 530 4.794 -8.947 -8.984 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.935 -8.959 -6.048 1.00 0.00 H new ATOM 0 HB3 MET A 530 4.481 -7.376 -6.647 1.00 0.00 H new ATOM 0 HG2 MET A 530 2.370 -8.147 -6.965 1.00 0.00 H new ATOM 0 HG3 MET A 530 2.980 -9.215 -8.214 1.00 0.00 H new ATOM 0 HE1 MET A 530 0.762 -11.671 -6.197 1.00 0.00 H new ATOM 0 HE2 MET A 530 0.441 -9.966 -6.598 1.00 0.00 H new ATOM 0 HE3 MET A 530 1.196 -11.037 -7.803 1.00 0.00 H new ATOM 35 N THR A 531 5.918 -6.909 -9.721 1.00 0.00 N ATOM 36 CA THR A 531 6.528 -5.677 -10.192 1.00 0.00 C ATOM 37 C THR A 531 6.385 -4.575 -9.140 1.00 0.00 C ATOM 38 O THR A 531 5.628 -4.722 -8.181 1.00 0.00 O ATOM 39 CB THR A 531 5.893 -5.319 -11.537 1.00 0.00 C ATOM 40 OG1 THR A 531 4.541 -5.007 -11.210 1.00 0.00 O ATOM 41 CG2 THR A 531 5.781 -6.525 -12.471 1.00 0.00 C ATOM 0 H THR A 531 5.352 -7.397 -10.415 1.00 0.00 H new ATOM 0 HA THR A 531 7.600 -5.800 -10.345 1.00 0.00 H new ATOM 0 HB THR A 531 6.482 -4.539 -12.020 1.00 0.00 H new ATOM 0 HG1 THR A 531 4.056 -4.762 -12.025 1.00 0.00 H new ATOM 0 HG21 THR A 531 5.324 -6.216 -13.411 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.775 -6.928 -12.666 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.164 -7.292 -12.003 1.00 0.00 H new ATOM 49 N PRO A 532 7.142 -3.468 -9.360 1.00 0.00 N ATOM 50 CA PRO A 532 7.107 -2.342 -8.443 1.00 0.00 C ATOM 51 C PRO A 532 5.818 -1.536 -8.613 1.00 0.00 C ATOM 52 O PRO A 532 5.482 -0.708 -7.767 1.00 0.00 O ATOM 53 CB PRO A 532 8.357 -1.537 -8.760 1.00 0.00 C ATOM 54 CG PRO A 532 8.799 -1.981 -10.144 1.00 0.00 C ATOM 55 CD PRO A 532 8.050 -3.259 -10.485 1.00 0.00 C ATOM 0 HA PRO A 532 7.103 -2.651 -7.398 1.00 0.00 H new ATOM 0 HB2 PRO A 532 8.148 -0.467 -8.741 1.00 0.00 H new ATOM 0 HB3 PRO A 532 9.138 -1.722 -8.023 1.00 0.00 H new ATOM 0 HG2 PRO A 532 8.586 -1.206 -10.880 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.875 -2.152 -10.164 1.00 0.00 H new ATOM 0 HD2 PRO A 532 7.503 -3.159 -11.422 1.00 0.00 H new ATOM 0 HD3 PRO A 532 8.734 -4.099 -10.603 1.00 0.00 H new ATOM 63 N GLN A 533 5.130 -1.805 -9.713 1.00 0.00 N ATOM 64 CA GLN A 533 3.885 -1.116 -10.005 1.00 0.00 C ATOM 65 C GLN A 533 2.783 -1.585 -9.054 1.00 0.00 C ATOM 66 O GLN A 533 1.980 -0.780 -8.583 1.00 0.00 O ATOM 67 CB GLN A 533 3.474 -1.321 -11.465 1.00 0.00 C ATOM 68 CG GLN A 533 1.969 -1.113 -11.645 1.00 0.00 C ATOM 69 CD GLN A 533 1.184 -2.325 -11.140 1.00 0.00 C ATOM 70 OE1 GLN A 533 0.274 -2.216 -10.334 1.00 0.00 O ATOM 71 NE2 GLN A 533 1.584 -3.483 -11.657 1.00 0.00 N ATOM 0 H GLN A 533 5.412 -2.491 -10.413 1.00 0.00 H new ATOM 0 HA GLN A 533 4.039 -0.048 -9.852 1.00 0.00 H new ATOM 0 HB2 GLN A 533 4.020 -0.624 -12.101 1.00 0.00 H new ATOM 0 HB3 GLN A 533 3.747 -2.326 -11.786 1.00 0.00 H new ATOM 0 HG2 GLN A 533 1.654 -0.220 -11.104 1.00 0.00 H new ATOM 0 HG3 GLN A 533 1.745 -0.943 -12.698 1.00 0.00 H new ATOM 0 HE21 GLN A 533 2.353 -3.504 -12.327 1.00 0.00 H new ATOM 0 HE22 GLN A 533 1.122 -4.350 -11.383 1.00 0.00 H new ATOM 80 N ASP A 534 2.778 -2.885 -8.800 1.00 0.00 N ATOM 81 CA ASP A 534 1.787 -3.471 -7.913 1.00 0.00 C ATOM 82 C ASP A 534 2.017 -2.960 -6.489 1.00 0.00 C ATOM 83 O ASP A 534 1.064 -2.704 -5.756 1.00 0.00 O ATOM 84 CB ASP A 534 1.901 -4.997 -7.892 1.00 0.00 C ATOM 85 CG ASP A 534 0.691 -5.727 -7.305 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.629 -5.813 -6.060 1.00 0.00 O ATOM 87 OD2 ASP A 534 -0.145 -6.182 -8.116 1.00 0.00 O ATOM 0 H ASP A 534 3.445 -3.550 -9.193 1.00 0.00 H new ATOM 0 HA ASP A 534 0.799 -3.188 -8.277 1.00 0.00 H new ATOM 0 HB2 ASP A 534 2.059 -5.349 -8.911 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.786 -5.273 -7.319 1.00 0.00 H new ATOM 92 N HIS A 535 3.289 -2.826 -6.141 1.00 0.00 N ATOM 93 CA HIS A 535 3.656 -2.350 -4.818 1.00 0.00 C ATOM 94 C HIS A 535 3.240 -0.886 -4.666 1.00 0.00 C ATOM 95 O HIS A 535 3.006 -0.416 -3.554 1.00 0.00 O ATOM 96 CB HIS A 535 5.147 -2.574 -4.555 1.00 0.00 C ATOM 97 CG HIS A 535 5.498 -3.993 -4.176 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.551 -4.997 -4.074 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.699 -4.564 -3.877 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.167 -6.118 -3.728 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.498 -5.848 -3.605 1.00 0.00 N ATOM 0 H HIS A 535 4.078 -3.039 -6.752 1.00 0.00 H new ATOM 0 HA HIS A 535 3.123 -2.923 -4.060 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.708 -2.298 -5.448 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.469 -1.905 -3.757 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.653 -4.058 -3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.697 -7.078 -3.571 1.00 0.00 H new ATOM 0 HE2 HIS A 535 7.220 -6.521 -3.347 1.00 0.00 H new ATOM 109 N GLU A 536 3.161 -0.205 -5.800 1.00 0.00 N ATOM 110 CA GLU A 536 2.778 1.196 -5.807 1.00 0.00 C ATOM 111 C GLU A 536 1.254 1.330 -5.761 1.00 0.00 C ATOM 112 O GLU A 536 0.721 2.433 -5.862 1.00 0.00 O ATOM 113 CB GLU A 536 3.355 1.917 -7.027 1.00 0.00 C ATOM 114 CG GLU A 536 3.299 3.435 -6.844 1.00 0.00 C ATOM 115 CD GLU A 536 4.418 4.123 -7.628 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.566 3.642 -7.519 1.00 0.00 O ATOM 117 OE2 GLU A 536 4.100 5.114 -8.320 1.00 0.00 O ATOM 0 H GLU A 536 3.356 -0.598 -6.721 1.00 0.00 H new ATOM 0 HA GLU A 536 3.192 1.670 -4.917 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.387 1.604 -7.184 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.796 1.634 -7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.332 3.810 -7.179 1.00 0.00 H new ATOM 0 HG3 GLU A 536 3.387 3.681 -5.786 1.00 0.00 H new ATOM 124 N LYS A 537 0.596 0.189 -5.609 1.00 0.00 N ATOM 125 CA LYS A 537 -0.855 0.165 -5.548 1.00 0.00 C ATOM 126 C LYS A 537 -1.321 0.894 -4.287 1.00 0.00 C ATOM 127 O LYS A 537 -2.451 1.376 -4.225 1.00 0.00 O ATOM 128 CB LYS A 537 -1.372 -1.271 -5.655 1.00 0.00 C ATOM 129 CG LYS A 537 -1.234 -1.799 -7.084 1.00 0.00 C ATOM 130 CD LYS A 537 -2.607 -1.999 -7.730 1.00 0.00 C ATOM 131 CE LYS A 537 -2.666 -1.339 -9.108 1.00 0.00 C ATOM 132 NZ LYS A 537 -3.850 -1.812 -9.859 1.00 0.00 N ATOM 0 H LYS A 537 1.042 -0.725 -5.526 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.281 0.697 -6.399 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.817 -1.913 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.418 -1.308 -5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.647 -1.099 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.691 -2.744 -7.075 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.817 -3.064 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.380 -1.577 -7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.707 -0.255 -8.997 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -1.758 -1.568 -9.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.875 -1.354 -10.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -3.795 -2.843 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.714 -1.572 -9.332 1.00 0.00 H new ATOM 146 N ALA A 538 -0.427 0.953 -3.311 1.00 0.00 N ATOM 147 CA ALA A 538 -0.732 1.615 -2.054 1.00 0.00 C ATOM 148 C ALA A 538 -0.828 3.124 -2.288 1.00 0.00 C ATOM 149 O ALA A 538 -1.609 3.810 -1.631 1.00 0.00 O ATOM 150 CB ALA A 538 0.330 1.253 -1.015 1.00 0.00 C ATOM 0 H ALA A 538 0.510 0.553 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 538 -1.694 1.279 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 538 0.101 1.750 -0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 538 0.338 0.174 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 538 1.309 1.577 -1.367 1.00 0.00 H new ATOM 156 N ALA A 539 -0.021 3.598 -3.227 1.00 0.00 N ATOM 157 CA ALA A 539 -0.005 5.013 -3.556 1.00 0.00 C ATOM 158 C ALA A 539 -1.415 5.455 -3.955 1.00 0.00 C ATOM 159 O ALA A 539 -1.833 6.568 -3.639 1.00 0.00 O ATOM 160 CB ALA A 539 1.021 5.269 -4.662 1.00 0.00 C ATOM 0 H ALA A 539 0.626 3.027 -3.770 1.00 0.00 H new ATOM 0 HA ALA A 539 0.294 5.605 -2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.033 6.331 -4.909 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.010 4.965 -4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.752 4.694 -5.548 1.00 0.00 H new ATOM 166 N LEU A 540 -2.108 4.561 -4.644 1.00 0.00 N ATOM 167 CA LEU A 540 -3.462 4.845 -5.089 1.00 0.00 C ATOM 168 C LEU A 540 -4.335 5.172 -3.876 1.00 0.00 C ATOM 169 O LEU A 540 -5.241 6.000 -3.964 1.00 0.00 O ATOM 170 CB LEU A 540 -3.999 3.693 -5.941 1.00 0.00 C ATOM 171 CG LEU A 540 -5.490 3.387 -5.792 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.326 4.663 -5.908 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.933 2.319 -6.794 1.00 0.00 C ATOM 0 H LEU A 540 -1.758 3.639 -4.905 1.00 0.00 H new ATOM 0 HA LEU A 540 -3.474 5.722 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.797 3.917 -6.988 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.437 2.792 -5.694 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.657 2.982 -4.794 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.382 4.417 -5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -6.033 5.362 -5.125 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.159 5.120 -6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.997 2.120 -6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.749 2.673 -7.808 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.369 1.402 -6.622 1.00 0.00 H new ATOM 185 N ILE A 541 -4.033 4.504 -2.772 1.00 0.00 N ATOM 186 CA ILE A 541 -4.779 4.713 -1.543 1.00 0.00 C ATOM 187 C ILE A 541 -4.064 5.763 -0.690 1.00 0.00 C ATOM 188 O ILE A 541 -4.695 6.450 0.112 1.00 0.00 O ATOM 189 CB ILE A 541 -5.005 3.384 -0.821 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.861 2.439 -1.667 1.00 0.00 C ATOM 191 CG2 ILE A 541 -5.603 3.609 0.569 1.00 0.00 C ATOM 192 CD1 ILE A 541 -5.187 1.073 -1.815 1.00 0.00 C ATOM 0 H ILE A 541 -3.282 3.818 -2.703 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.773 5.103 -1.762 1.00 0.00 H new ATOM 0 HB ILE A 541 -4.037 2.903 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -6.840 2.317 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -6.026 2.876 -2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -5.753 2.648 1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -4.922 4.218 1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -6.560 4.122 0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -5.816 0.421 -2.420 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -4.219 1.196 -2.300 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -5.046 0.628 -0.830 1.00 0.00 H new ATOM 204 N MET A 542 -2.758 5.854 -0.892 1.00 0.00 N ATOM 205 CA MET A 542 -1.951 6.809 -0.151 1.00 0.00 C ATOM 206 C MET A 542 -2.464 8.235 -0.355 1.00 0.00 C ATOM 207 O MET A 542 -2.355 9.072 0.540 1.00 0.00 O ATOM 208 CB MET A 542 -0.496 6.717 -0.617 1.00 0.00 C ATOM 209 CG MET A 542 0.449 7.335 0.416 1.00 0.00 C ATOM 210 SD MET A 542 0.435 6.364 1.914 1.00 0.00 S ATOM 211 CE MET A 542 2.153 6.488 2.380 1.00 0.00 C ATOM 0 H MET A 542 -2.238 5.282 -1.558 1.00 0.00 H new ATOM 0 HA MET A 542 -2.018 6.568 0.910 1.00 0.00 H new ATOM 0 HB2 MET A 542 -0.228 5.673 -0.782 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.383 7.230 -1.572 1.00 0.00 H new ATOM 0 HG2 MET A 542 1.461 7.382 0.013 1.00 0.00 H new ATOM 0 HG3 MET A 542 0.144 8.359 0.633 1.00 0.00 H new ATOM 0 HE1 MET A 542 2.641 5.525 2.228 1.00 0.00 H new ATOM 0 HE2 MET A 542 2.643 7.244 1.766 1.00 0.00 H new ATOM 0 HE3 MET A 542 2.226 6.770 3.430 1.00 0.00 H new ATOM 221 N GLN A 543 -3.013 8.469 -1.538 1.00 0.00 N ATOM 222 CA GLN A 543 -3.543 9.781 -1.871 1.00 0.00 C ATOM 223 C GLN A 543 -4.658 10.165 -0.896 1.00 0.00 C ATOM 224 O GLN A 543 -4.776 11.327 -0.510 1.00 0.00 O ATOM 225 CB GLN A 543 -4.041 9.820 -3.317 1.00 0.00 C ATOM 226 CG GLN A 543 -2.880 9.663 -4.301 1.00 0.00 C ATOM 227 CD GLN A 543 -3.348 9.006 -5.601 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.125 9.502 -6.693 1.00 0.00 O ATOM 229 NE2 GLN A 543 -4.008 7.865 -5.423 1.00 0.00 N ATOM 0 H GLN A 543 -3.102 7.773 -2.278 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.739 10.511 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.768 9.024 -3.477 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.555 10.763 -3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.448 10.640 -4.518 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -2.093 9.060 -3.847 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -4.160 7.505 -4.481 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.362 7.350 -6.229 1.00 0.00 H new ATOM 238 N VAL A 544 -5.448 9.168 -0.527 1.00 0.00 N ATOM 239 CA VAL A 544 -6.549 9.387 0.395 1.00 0.00 C ATOM 240 C VAL A 544 -5.995 9.861 1.740 1.00 0.00 C ATOM 241 O VAL A 544 -6.641 10.637 2.442 1.00 0.00 O ATOM 242 CB VAL A 544 -7.396 8.118 0.510 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.653 8.372 1.344 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.757 7.573 -0.873 1.00 0.00 C ATOM 0 H VAL A 544 -5.347 8.206 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.210 10.169 0.022 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.800 7.363 1.023 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -9.237 7.454 1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.366 8.693 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -9.252 9.150 0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.359 6.671 -0.763 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.325 8.323 -1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.845 7.336 -1.420 1.00 0.00 H new ATOM 254 N LEU A 545 -4.806 9.372 2.059 1.00 0.00 N ATOM 255 CA LEU A 545 -4.158 9.736 3.308 1.00 0.00 C ATOM 256 C LEU A 545 -3.744 11.208 3.254 1.00 0.00 C ATOM 257 O LEU A 545 -4.569 12.096 3.459 1.00 0.00 O ATOM 258 CB LEU A 545 -3.000 8.782 3.608 1.00 0.00 C ATOM 259 CG LEU A 545 -3.378 7.455 4.270 1.00 0.00 C ATOM 260 CD1 LEU A 545 -3.882 6.449 3.233 1.00 0.00 C ATOM 261 CD2 LEU A 545 -2.211 6.898 5.088 1.00 0.00 C ATOM 0 H LEU A 545 -4.274 8.727 1.475 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.852 9.631 4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.483 8.565 2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -2.289 9.297 4.253 1.00 0.00 H new ATOM 0 HG LEU A 545 -4.198 7.641 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -4.144 5.515 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -4.762 6.853 2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -3.100 6.262 2.497 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -2.506 5.955 5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -1.355 6.731 4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -1.939 7.611 5.866 1.00 0.00 H new ATOM 273 N GLN A 546 -2.466 11.420 2.976 1.00 0.00 N ATOM 274 CA GLN A 546 -1.933 12.769 2.892 1.00 0.00 C ATOM 275 C GLN A 546 -1.684 13.151 1.431 1.00 0.00 C ATOM 276 O GLN A 546 -1.859 14.308 1.050 1.00 0.00 O ATOM 277 CB GLN A 546 -0.653 12.905 3.720 1.00 0.00 C ATOM 278 CG GLN A 546 0.492 12.105 3.095 1.00 0.00 C ATOM 279 CD GLN A 546 0.378 10.620 3.447 1.00 0.00 C ATOM 280 OE1 GLN A 546 0.344 10.230 4.603 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.323 9.816 2.389 1.00 0.00 N ATOM 0 H GLN A 546 -1.784 10.680 2.806 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.670 13.457 3.307 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -0.371 13.956 3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.834 12.555 4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.478 12.228 2.012 1.00 0.00 H new ATOM 0 HG3 GLN A 546 1.447 12.494 3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.356 10.208 1.448 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.248 8.807 2.519 1.00 0.00 H new ATOM 290 N LEU A 547 -1.280 12.158 0.653 1.00 0.00 N ATOM 291 CA LEU A 547 -1.006 12.376 -0.757 1.00 0.00 C ATOM 292 C LEU A 547 0.440 12.845 -0.924 1.00 0.00 C ATOM 293 O LEU A 547 0.722 14.040 -0.849 1.00 0.00 O ATOM 294 CB LEU A 547 -2.036 13.331 -1.362 1.00 0.00 C ATOM 295 CG LEU A 547 -2.257 13.212 -2.871 1.00 0.00 C ATOM 296 CD1 LEU A 547 -2.511 14.585 -3.498 1.00 0.00 C ATOM 297 CD2 LEU A 547 -1.090 12.483 -3.540 1.00 0.00 C ATOM 0 H LEU A 547 -1.136 11.200 0.972 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.106 11.444 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -2.990 13.169 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -1.729 14.353 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.151 12.611 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -2.665 14.472 -4.571 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -3.398 15.031 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.651 15.231 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -1.272 12.412 -4.612 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -0.167 13.036 -3.365 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -0.998 11.481 -3.120 1.00 0.00 H new ATOM 309 N THR A 548 1.320 11.879 -1.148 1.00 0.00 N ATOM 310 CA THR A 548 2.730 12.179 -1.327 1.00 0.00 C ATOM 311 C THR A 548 3.516 10.896 -1.608 1.00 0.00 C ATOM 312 O THR A 548 3.719 10.079 -0.711 1.00 0.00 O ATOM 313 CB THR A 548 3.216 12.929 -0.084 1.00 0.00 C ATOM 314 OG1 THR A 548 2.217 12.659 0.896 1.00 0.00 O ATOM 315 CG2 THR A 548 3.165 14.448 -0.260 1.00 0.00 C ATOM 0 H THR A 548 1.083 10.889 -1.209 1.00 0.00 H new ATOM 0 HA THR A 548 2.891 12.819 -2.194 1.00 0.00 H new ATOM 0 HB THR A 548 4.237 12.625 0.148 1.00 0.00 H new ATOM 0 HG1 THR A 548 2.044 13.470 1.419 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.520 14.932 0.650 1.00 0.00 H new ATOM 0 HG22 THR A 548 3.800 14.739 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 548 2.139 14.757 -0.458 1.00 0.00 H new ATOM 323 N ALA A 549 3.937 10.760 -2.857 1.00 0.00 N ATOM 324 CA ALA A 549 4.696 9.591 -3.267 1.00 0.00 C ATOM 325 C ALA A 549 5.997 9.525 -2.464 1.00 0.00 C ATOM 326 O ALA A 549 6.582 8.454 -2.310 1.00 0.00 O ATOM 327 CB ALA A 549 4.945 9.648 -4.776 1.00 0.00 C ATOM 0 H ALA A 549 3.767 11.440 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 549 4.136 8.679 -3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 549 5.514 8.771 -5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.990 9.664 -5.302 1.00 0.00 H new ATOM 0 HB3 ALA A 549 5.508 10.550 -5.018 1.00 0.00 H new ATOM 333 N ASP A 550 6.411 10.684 -1.973 1.00 0.00 N ATOM 334 CA ASP A 550 7.632 10.771 -1.190 1.00 0.00 C ATOM 335 C ASP A 550 7.497 9.893 0.056 1.00 0.00 C ATOM 336 O ASP A 550 8.454 9.238 0.466 1.00 0.00 O ATOM 337 CB ASP A 550 7.890 12.207 -0.730 1.00 0.00 C ATOM 338 CG ASP A 550 9.364 12.572 -0.545 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.938 12.118 0.468 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.884 13.295 -1.421 1.00 0.00 O ATOM 0 H ASP A 550 5.923 11.570 -2.102 1.00 0.00 H new ATOM 0 HA ASP A 550 8.459 10.439 -1.817 1.00 0.00 H new ATOM 0 HB2 ASP A 550 7.451 12.890 -1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 550 7.370 12.369 0.214 1.00 0.00 H new ATOM 345 N GLN A 551 6.300 9.907 0.624 1.00 0.00 N ATOM 346 CA GLN A 551 6.027 9.120 1.815 1.00 0.00 C ATOM 347 C GLN A 551 6.122 7.627 1.497 1.00 0.00 C ATOM 348 O GLN A 551 6.639 6.850 2.299 1.00 0.00 O ATOM 349 CB GLN A 551 4.658 9.470 2.402 1.00 0.00 C ATOM 350 CG GLN A 551 4.349 10.958 2.224 1.00 0.00 C ATOM 351 CD GLN A 551 3.739 11.547 3.498 1.00 0.00 C ATOM 352 OE1 GLN A 551 3.315 10.841 4.397 1.00 0.00 O ATOM 353 NE2 GLN A 551 3.719 12.877 3.523 1.00 0.00 N ATOM 0 H GLN A 551 5.508 10.451 0.282 1.00 0.00 H new ATOM 0 HA GLN A 551 6.779 9.360 2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.886 8.874 1.915 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.637 9.215 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.263 11.495 1.972 1.00 0.00 H new ATOM 0 HG3 GLN A 551 3.660 11.093 1.390 1.00 0.00 H new ATOM 0 HE21 GLN A 551 4.091 13.408 2.735 1.00 0.00 H new ATOM 0 HE22 GLN A 551 3.332 13.366 4.330 1.00 0.00 H new ATOM 362 N ILE A 552 5.614 7.270 0.327 1.00 0.00 N ATOM 363 CA ILE A 552 5.635 5.883 -0.106 1.00 0.00 C ATOM 364 C ILE A 552 7.055 5.508 -0.534 1.00 0.00 C ATOM 365 O ILE A 552 7.434 4.339 -0.486 1.00 0.00 O ATOM 366 CB ILE A 552 4.583 5.644 -1.191 1.00 0.00 C ATOM 367 CG1 ILE A 552 3.171 5.850 -0.640 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.755 4.264 -1.827 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.533 4.514 -0.253 1.00 0.00 C ATOM 0 H ILE A 552 5.185 7.917 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 552 5.365 5.223 0.718 1.00 0.00 H new ATOM 0 HB ILE A 552 4.731 6.382 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 552 3.208 6.505 0.231 1.00 0.00 H new ATOM 0 HG13 ILE A 552 2.554 6.349 -1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.995 4.120 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.745 4.192 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.648 3.495 -1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.530 4.689 0.136 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.475 3.871 -1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 552 3.139 4.029 0.512 1.00 0.00 H new ATOM 381 N ALA A 553 7.803 6.523 -0.944 1.00 0.00 N ATOM 382 CA ALA A 553 9.173 6.315 -1.380 1.00 0.00 C ATOM 383 C ALA A 553 10.042 5.970 -0.169 1.00 0.00 C ATOM 384 O ALA A 553 10.967 5.165 -0.273 1.00 0.00 O ATOM 385 CB ALA A 553 9.669 7.560 -2.118 1.00 0.00 C ATOM 0 H ALA A 553 7.485 7.492 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 553 9.231 5.479 -2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 553 10.697 7.404 -2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 553 9.036 7.745 -2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 553 9.628 8.420 -1.449 1.00 0.00 H new ATOM 391 N MET A 554 9.714 6.595 0.952 1.00 0.00 N ATOM 392 CA MET A 554 10.454 6.364 2.181 1.00 0.00 C ATOM 393 C MET A 554 9.999 5.070 2.860 1.00 0.00 C ATOM 394 O MET A 554 10.601 4.634 3.840 1.00 0.00 O ATOM 395 CB MET A 554 10.241 7.543 3.134 1.00 0.00 C ATOM 396 CG MET A 554 8.852 7.488 3.772 1.00 0.00 C ATOM 397 SD MET A 554 8.982 7.711 5.538 1.00 0.00 S ATOM 398 CE MET A 554 8.377 6.126 6.096 1.00 0.00 C ATOM 0 H MET A 554 8.946 7.261 1.035 1.00 0.00 H new ATOM 0 HA MET A 554 11.512 6.270 1.935 1.00 0.00 H new ATOM 0 HB2 MET A 554 11.004 7.528 3.913 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.359 8.480 2.590 1.00 0.00 H new ATOM 0 HG2 MET A 554 8.216 8.263 3.345 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.379 6.531 3.552 1.00 0.00 H new ATOM 0 HE1 MET A 554 8.634 5.988 7.146 1.00 0.00 H new ATOM 0 HE2 MET A 554 7.294 6.088 5.980 1.00 0.00 H new ATOM 0 HE3 MET A 554 8.833 5.333 5.503 1.00 0.00 H new ATOM 408 N LEU A 555 8.940 4.493 2.312 1.00 0.00 N ATOM 409 CA LEU A 555 8.398 3.258 2.852 1.00 0.00 C ATOM 410 C LEU A 555 9.296 2.089 2.442 1.00 0.00 C ATOM 411 O LEU A 555 9.838 2.076 1.338 1.00 0.00 O ATOM 412 CB LEU A 555 6.936 3.087 2.434 1.00 0.00 C ATOM 413 CG LEU A 555 5.904 3.833 3.282 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.483 3.386 2.935 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.205 3.680 4.774 1.00 0.00 C ATOM 0 H LEU A 555 8.443 4.858 1.500 1.00 0.00 H new ATOM 0 HA LEU A 555 8.393 3.289 3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.834 3.416 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.695 2.024 2.455 1.00 0.00 H new ATOM 0 HG LEU A 555 5.974 4.895 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 555 3.769 3.932 3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.284 3.590 1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.382 2.317 3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.456 4.220 5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.181 2.624 5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.193 4.087 4.989 1.00 0.00 H new ATOM 427 N PRO A 556 9.428 1.110 3.376 1.00 0.00 N ATOM 428 CA PRO A 556 10.251 -0.060 3.123 1.00 0.00 C ATOM 429 C PRO A 556 9.552 -1.024 2.162 1.00 0.00 C ATOM 430 O PRO A 556 8.398 -0.811 1.793 1.00 0.00 O ATOM 431 CB PRO A 556 10.504 -0.667 4.493 1.00 0.00 C ATOM 432 CG PRO A 556 9.438 -0.088 5.409 1.00 0.00 C ATOM 433 CD PRO A 556 8.800 1.092 4.694 1.00 0.00 C ATOM 0 HA PRO A 556 11.192 0.186 2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.439 -1.754 4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.503 -0.419 4.851 1.00 0.00 H new ATOM 0 HG2 PRO A 556 8.687 -0.842 5.646 1.00 0.00 H new ATOM 0 HG3 PRO A 556 9.879 0.231 6.354 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.720 0.971 4.616 1.00 0.00 H new ATOM 0 HD3 PRO A 556 8.979 2.024 5.231 1.00 0.00 H new ATOM 441 N PRO A 557 10.299 -2.092 1.775 1.00 0.00 N ATOM 442 CA PRO A 557 9.764 -3.090 0.864 1.00 0.00 C ATOM 443 C PRO A 557 8.765 -4.004 1.577 1.00 0.00 C ATOM 444 O PRO A 557 9.069 -4.559 2.631 1.00 0.00 O ATOM 445 CB PRO A 557 10.979 -3.835 0.338 1.00 0.00 C ATOM 446 CG PRO A 557 12.104 -3.542 1.317 1.00 0.00 C ATOM 447 CD PRO A 557 11.669 -2.378 2.192 1.00 0.00 C ATOM 0 HA PRO A 557 9.198 -2.649 0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 557 10.784 -4.906 0.276 1.00 0.00 H new ATOM 0 HB3 PRO A 557 11.238 -3.500 -0.666 1.00 0.00 H new ATOM 0 HG2 PRO A 557 12.317 -4.420 1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 557 13.021 -3.296 0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.715 -2.639 3.249 1.00 0.00 H new ATOM 0 HD3 PRO A 557 12.315 -1.512 2.049 1.00 0.00 H new ATOM 455 N GLU A 558 7.592 -4.130 0.974 1.00 0.00 N ATOM 456 CA GLU A 558 6.547 -4.967 1.538 1.00 0.00 C ATOM 457 C GLU A 558 5.632 -4.137 2.441 1.00 0.00 C ATOM 458 O GLU A 558 4.544 -4.581 2.805 1.00 0.00 O ATOM 459 CB GLU A 558 7.144 -6.150 2.302 1.00 0.00 C ATOM 460 CG GLU A 558 6.217 -7.366 2.241 1.00 0.00 C ATOM 461 CD GLU A 558 6.831 -8.481 1.391 1.00 0.00 C ATOM 462 OE1 GLU A 558 7.219 -8.172 0.244 1.00 0.00 O ATOM 463 OE2 GLU A 558 6.898 -9.617 1.908 1.00 0.00 O ATOM 0 H GLU A 558 7.342 -3.666 0.100 1.00 0.00 H new ATOM 0 HA GLU A 558 5.950 -5.370 0.720 1.00 0.00 H new ATOM 0 HB2 GLU A 558 8.115 -6.407 1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 558 7.313 -5.868 3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 558 6.028 -7.735 3.249 1.00 0.00 H new ATOM 0 HG3 GLU A 558 5.254 -7.073 1.823 1.00 0.00 H new ATOM 470 N GLN A 559 6.106 -2.946 2.775 1.00 0.00 N ATOM 471 CA GLN A 559 5.345 -2.049 3.628 1.00 0.00 C ATOM 472 C GLN A 559 4.471 -1.123 2.780 1.00 0.00 C ATOM 473 O GLN A 559 3.397 -0.709 3.212 1.00 0.00 O ATOM 474 CB GLN A 559 6.270 -1.245 4.543 1.00 0.00 C ATOM 475 CG GLN A 559 6.305 -1.843 5.951 1.00 0.00 C ATOM 476 CD GLN A 559 5.873 -0.811 6.996 1.00 0.00 C ATOM 477 OE1 GLN A 559 6.560 0.160 7.267 1.00 0.00 O ATOM 478 NE2 GLN A 559 4.701 -1.076 7.565 1.00 0.00 N ATOM 0 H GLN A 559 7.008 -2.581 2.470 1.00 0.00 H new ATOM 0 HA GLN A 559 4.694 -2.649 4.263 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.277 -1.230 4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.930 -0.211 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 559 5.647 -2.711 5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.312 -2.194 6.176 1.00 0.00 H new ATOM 0 HE21 GLN A 559 4.177 -1.907 7.291 1.00 0.00 H new ATOM 0 HE22 GLN A 559 4.325 -0.448 8.276 1.00 0.00 H new ATOM 487 N ARG A 560 4.965 -0.826 1.587 1.00 0.00 N ATOM 488 CA ARG A 560 4.243 0.044 0.674 1.00 0.00 C ATOM 489 C ARG A 560 2.881 -0.561 0.330 1.00 0.00 C ATOM 490 O ARG A 560 1.843 0.003 0.673 1.00 0.00 O ATOM 491 CB ARG A 560 5.035 0.267 -0.617 1.00 0.00 C ATOM 492 CG ARG A 560 6.459 0.735 -0.312 1.00 0.00 C ATOM 493 CD ARG A 560 6.991 1.636 -1.429 1.00 0.00 C ATOM 494 NE ARG A 560 7.470 0.810 -2.560 1.00 0.00 N ATOM 495 CZ ARG A 560 6.730 0.508 -3.636 1.00 0.00 C ATOM 496 NH1 ARG A 560 5.473 0.963 -3.734 1.00 0.00 N ATOM 497 NH2 ARG A 560 7.247 -0.248 -4.614 1.00 0.00 N ATOM 0 H ARG A 560 5.856 -1.172 1.232 1.00 0.00 H new ATOM 0 HA ARG A 560 4.103 1.004 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.068 -0.658 -1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.529 1.009 -1.235 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.473 1.276 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 560 7.113 -0.129 -0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 560 6.205 2.311 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 560 7.804 2.256 -1.051 1.00 0.00 H new ATOM 0 HE ARG A 560 8.423 0.448 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.080 1.539 -2.990 1.00 0.00 H new ATOM 0 HH12 ARG A 560 4.910 0.733 -4.553 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.204 -0.594 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 560 6.684 -0.478 -5.433 1.00 0.00 H new ATOM 511 N GLN A 561 2.928 -1.701 -0.343 1.00 0.00 N ATOM 512 CA GLN A 561 1.710 -2.389 -0.737 1.00 0.00 C ATOM 513 C GLN A 561 0.868 -2.724 0.495 1.00 0.00 C ATOM 514 O GLN A 561 -0.311 -3.056 0.375 1.00 0.00 O ATOM 515 CB GLN A 561 2.029 -3.649 -1.544 1.00 0.00 C ATOM 516 CG GLN A 561 0.945 -3.920 -2.589 1.00 0.00 C ATOM 517 CD GLN A 561 0.583 -5.406 -2.632 1.00 0.00 C ATOM 518 OE1 GLN A 561 0.531 -6.028 -3.680 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.337 -5.937 -1.438 1.00 0.00 N ATOM 0 H GLN A 561 3.791 -2.166 -0.626 1.00 0.00 H new ATOM 0 HA GLN A 561 1.131 -1.724 -1.378 1.00 0.00 H new ATOM 0 HB2 GLN A 561 2.994 -3.534 -2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.114 -4.503 -0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.057 -3.332 -2.357 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.293 -3.598 -3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.399 -5.359 -0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.087 -6.923 -1.360 1.00 0.00 H new ATOM 528 N SER A 562 1.505 -2.626 1.653 1.00 0.00 N ATOM 529 CA SER A 562 0.829 -2.915 2.906 1.00 0.00 C ATOM 530 C SER A 562 -0.520 -2.195 2.951 1.00 0.00 C ATOM 531 O SER A 562 -1.496 -2.731 3.473 1.00 0.00 O ATOM 532 CB SER A 562 1.690 -2.506 4.103 1.00 0.00 C ATOM 533 OG SER A 562 1.331 -3.215 5.286 1.00 0.00 O ATOM 0 H SER A 562 2.482 -2.350 1.749 1.00 0.00 H new ATOM 0 HA SER A 562 0.661 -3.990 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 562 2.740 -2.690 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.585 -1.435 4.276 1.00 0.00 H new ATOM 0 HG SER A 562 1.904 -2.927 6.027 1.00 0.00 H new ATOM 539 N ILE A 563 -0.531 -0.992 2.397 1.00 0.00 N ATOM 540 CA ILE A 563 -1.745 -0.193 2.367 1.00 0.00 C ATOM 541 C ILE A 563 -2.819 -0.935 1.570 1.00 0.00 C ATOM 542 O ILE A 563 -3.982 -0.967 1.970 1.00 0.00 O ATOM 543 CB ILE A 563 -1.448 1.212 1.839 1.00 0.00 C ATOM 544 CG1 ILE A 563 -1.203 2.190 2.990 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.561 1.694 0.906 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.904 3.595 2.462 1.00 0.00 C ATOM 0 H ILE A 563 0.281 -0.551 1.965 1.00 0.00 H new ATOM 0 HA ILE A 563 -2.135 -0.054 3.375 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.531 1.169 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -2.078 2.220 3.639 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.368 1.841 3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -2.325 2.695 0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.646 1.013 0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -3.506 1.717 1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.734 4.270 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -0.014 3.566 1.833 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.751 3.951 1.876 1.00 0.00 H new ATOM 558 N LEU A 564 -2.392 -1.513 0.457 1.00 0.00 N ATOM 559 CA LEU A 564 -3.304 -2.252 -0.399 1.00 0.00 C ATOM 560 C LEU A 564 -3.896 -3.425 0.385 1.00 0.00 C ATOM 561 O LEU A 564 -5.048 -3.800 0.172 1.00 0.00 O ATOM 562 CB LEU A 564 -2.602 -2.671 -1.693 1.00 0.00 C ATOM 563 CG LEU A 564 -3.371 -3.646 -2.588 1.00 0.00 C ATOM 564 CD1 LEU A 564 -3.275 -3.233 -4.058 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.898 -5.084 -2.364 1.00 0.00 C ATOM 0 H LEU A 564 -1.427 -1.484 0.128 1.00 0.00 H new ATOM 0 HA LEU A 564 -4.137 -1.619 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.383 -1.773 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.645 -3.124 -1.434 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.425 -3.606 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.830 -3.942 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.697 -2.236 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -2.230 -3.226 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.460 -5.757 -3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.836 -5.158 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.061 -5.363 -1.323 1.00 0.00 H new ATOM 577 N ILE A 565 -3.082 -3.970 1.277 1.00 0.00 N ATOM 578 CA ILE A 565 -3.511 -5.092 2.095 1.00 0.00 C ATOM 579 C ILE A 565 -4.535 -4.606 3.123 1.00 0.00 C ATOM 580 O ILE A 565 -5.581 -5.228 3.304 1.00 0.00 O ATOM 581 CB ILE A 565 -2.303 -5.795 2.716 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.290 -6.196 1.642 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.741 -6.991 3.565 1.00 0.00 C ATOM 584 CD1 ILE A 565 -1.776 -7.416 0.857 1.00 0.00 C ATOM 0 H ILE A 565 -2.127 -3.655 1.451 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.007 -5.843 1.481 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.804 -5.092 3.383 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -1.128 -5.361 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.330 -6.418 2.108 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -1.863 -7.473 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.396 -6.648 4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.277 -7.705 2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -1.037 -7.680 0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -1.913 -8.256 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -2.724 -7.183 0.373 1.00 0.00 H new ATOM 596 N LEU A 566 -4.199 -3.499 3.768 1.00 0.00 N ATOM 597 CA LEU A 566 -5.076 -2.922 4.773 1.00 0.00 C ATOM 598 C LEU A 566 -6.358 -2.427 4.101 1.00 0.00 C ATOM 599 O LEU A 566 -7.437 -2.498 4.686 1.00 0.00 O ATOM 600 CB LEU A 566 -4.342 -1.841 5.569 1.00 0.00 C ATOM 601 CG LEU A 566 -4.284 -2.047 7.084 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.842 -2.251 7.554 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.969 -0.894 7.820 1.00 0.00 C ATOM 0 H LEU A 566 -3.331 -2.986 3.614 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.369 -3.678 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -3.322 -1.770 5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.822 -0.883 5.371 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.834 -2.956 7.327 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.828 -2.395 8.634 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.421 -3.130 7.065 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -2.248 -1.374 7.298 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.914 -1.065 8.895 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -4.468 0.043 7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -6.014 -0.837 7.515 1.00 0.00 H new ATOM 615 N LYS A 567 -6.197 -1.936 2.880 1.00 0.00 N ATOM 616 CA LYS A 567 -7.328 -1.429 2.122 1.00 0.00 C ATOM 617 C LYS A 567 -8.332 -2.561 1.895 1.00 0.00 C ATOM 618 O LYS A 567 -9.541 -2.335 1.907 1.00 0.00 O ATOM 619 CB LYS A 567 -6.851 -0.761 0.831 1.00 0.00 C ATOM 620 CG LYS A 567 -7.177 0.734 0.835 1.00 0.00 C ATOM 621 CD LYS A 567 -8.444 1.021 0.027 1.00 0.00 C ATOM 622 CE LYS A 567 -8.957 2.437 0.297 1.00 0.00 C ATOM 623 NZ LYS A 567 -10.413 2.519 0.040 1.00 0.00 N ATOM 0 H LYS A 567 -5.300 -1.879 2.397 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.846 -0.651 2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.776 -0.902 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -7.325 -1.238 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -7.310 1.078 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -6.340 1.293 0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -8.236 0.902 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -9.216 0.295 0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -8.748 2.715 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -8.429 3.149 -0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -10.745 3.487 0.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -10.605 2.274 -0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.914 1.854 0.664 1.00 0.00 H new ATOM 637 N GLU A 568 -7.794 -3.755 1.692 1.00 0.00 N ATOM 638 CA GLU A 568 -8.628 -4.922 1.462 1.00 0.00 C ATOM 639 C GLU A 568 -9.529 -5.178 2.671 1.00 0.00 C ATOM 640 O GLU A 568 -10.670 -5.612 2.519 1.00 0.00 O ATOM 641 CB GLU A 568 -7.774 -6.152 1.144 1.00 0.00 C ATOM 642 CG GLU A 568 -7.600 -7.033 2.382 1.00 0.00 C ATOM 643 CD GLU A 568 -8.847 -7.885 2.629 1.00 0.00 C ATOM 644 OE1 GLU A 568 -9.376 -8.418 1.630 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.242 -7.984 3.811 1.00 0.00 O ATOM 0 H GLU A 568 -6.791 -3.939 1.682 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.262 -4.726 0.597 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -8.243 -6.728 0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.797 -5.836 0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.733 -7.680 2.253 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -7.404 -6.408 3.253 1.00 0.00 H new ATOM 652 N GLN A 569 -8.982 -4.899 3.846 1.00 0.00 N ATOM 653 CA GLN A 569 -9.722 -5.093 5.081 1.00 0.00 C ATOM 654 C GLN A 569 -10.899 -4.117 5.154 1.00 0.00 C ATOM 655 O GLN A 569 -11.980 -4.476 5.618 1.00 0.00 O ATOM 656 CB GLN A 569 -8.808 -4.942 6.298 1.00 0.00 C ATOM 657 CG GLN A 569 -8.400 -6.309 6.851 1.00 0.00 C ATOM 658 CD GLN A 569 -6.960 -6.284 7.367 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.611 -5.548 8.275 1.00 0.00 O ATOM 660 NE2 GLN A 569 -6.146 -7.128 6.739 1.00 0.00 N ATOM 0 H GLN A 569 -8.035 -4.540 3.968 1.00 0.00 H new ATOM 0 HA GLN A 569 -10.117 -6.109 5.089 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.918 -4.378 6.021 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.319 -4.370 7.073 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -9.074 -6.595 7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -8.498 -7.065 6.071 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -6.503 -7.716 5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.164 -7.187 7.010 1.00 0.00 H new ATOM 669 N ILE A 570 -10.648 -2.902 4.689 1.00 0.00 N ATOM 670 CA ILE A 570 -11.673 -1.872 4.696 1.00 0.00 C ATOM 671 C ILE A 570 -12.870 -2.344 3.868 1.00 0.00 C ATOM 672 O ILE A 570 -14.015 -2.035 4.193 1.00 0.00 O ATOM 673 CB ILE A 570 -11.092 -0.536 4.230 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.922 -0.107 5.119 1.00 0.00 C ATOM 675 CG2 ILE A 570 -12.179 0.538 4.155 1.00 0.00 C ATOM 676 CD1 ILE A 570 -9.223 1.128 4.546 1.00 0.00 C ATOM 0 H ILE A 570 -9.750 -2.608 4.305 1.00 0.00 H new ATOM 0 HA ILE A 570 -12.034 -1.701 5.710 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.699 -0.667 3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.284 0.109 6.124 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.208 -0.926 5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.739 1.478 3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.950 0.227 3.450 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.624 0.675 5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -8.396 1.412 5.196 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.841 0.901 3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.934 1.952 4.482 1.00 0.00 H new ATOM 688 N GLN A 571 -12.564 -3.086 2.813 1.00 0.00 N ATOM 689 CA GLN A 571 -13.600 -3.603 1.936 1.00 0.00 C ATOM 690 C GLN A 571 -14.494 -4.588 2.694 1.00 0.00 C ATOM 691 O GLN A 571 -15.712 -4.585 2.522 1.00 0.00 O ATOM 692 CB GLN A 571 -12.992 -4.258 0.695 1.00 0.00 C ATOM 693 CG GLN A 571 -12.151 -3.256 -0.098 1.00 0.00 C ATOM 694 CD GLN A 571 -12.841 -1.892 -0.164 1.00 0.00 C ATOM 695 OE1 GLN A 571 -14.041 -1.783 -0.355 1.00 0.00 O ATOM 696 NE2 GLN A 571 -12.019 -0.860 0.005 1.00 0.00 N ATOM 0 H GLN A 571 -11.613 -3.341 2.546 1.00 0.00 H new ATOM 0 HA GLN A 571 -14.215 -2.768 1.601 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -12.372 -5.103 0.993 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.786 -4.653 0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -11.171 -3.150 0.367 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -11.985 -3.633 -1.107 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -11.024 -1.021 0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -12.384 0.092 -0.021 1.00 0.00 H new ATOM 705 N LYS A 572 -13.854 -5.406 3.516 1.00 0.00 N ATOM 706 CA LYS A 572 -14.575 -6.394 4.301 1.00 0.00 C ATOM 707 C LYS A 572 -15.265 -7.382 3.358 1.00 0.00 C ATOM 708 O LYS A 572 -16.492 -7.444 3.308 1.00 0.00 O ATOM 709 CB LYS A 572 -15.531 -5.707 5.278 1.00 0.00 C ATOM 710 CG LYS A 572 -15.032 -5.842 6.719 1.00 0.00 C ATOM 711 CD LYS A 572 -15.886 -5.007 7.675 1.00 0.00 C ATOM 712 CE LYS A 572 -15.731 -5.496 9.117 1.00 0.00 C ATOM 713 NZ LYS A 572 -17.047 -5.869 9.682 1.00 0.00 N ATOM 0 H LYS A 572 -12.844 -5.405 3.656 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.885 -6.969 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.625 -4.652 5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.524 -6.147 5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -15.060 -6.889 7.021 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.992 -5.521 6.779 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.593 -3.959 7.609 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.933 -5.065 7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -15.060 -6.354 9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -15.276 -4.714 9.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -16.924 -6.199 10.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -17.676 -5.041 9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -17.467 -6.630 9.111 1.00 0.00 H new