USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 548 THR OG1 : rot -160:sc= 0 USER MOD Set 1.2: A 551 GLN :FLIP amide:sc= -0.294 F(o=-4.2,f=-0.29) USER MOD Set 2.1: A 530 MET CE :methyl 168:sc= 0 (180deg=0) USER MOD Set 2.2: A 561 GLN :FLIP amide:sc= -0.458 F(o=-1.1,f=-0.46) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN :FLIP amide:sc= -0.343 F(o=-4.6!,f=-0.34) USER MOD Single : A 535 HIS : no HD1:sc= -3.29! C(o=-3.3!,f=-5.5!) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -149:sc= -0.55 (180deg=-0.947) USER MOD Single : A 543 GLN :FLIP amide:sc= -1.71 F(o=-3.7!,f=-1.7) USER MOD Single : A 546 GLN :FLIP amide:sc= -2.2 F(o=-6.6!,f=-2.2) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 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= -0.0248 X(o=-0.025,f=0) USER MOD Single : A 571 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.04) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 4.918 -10.743 -6.916 1.00 0.00 N ATOM 19 CA MET A 530 3.982 -9.639 -7.048 1.00 0.00 C ATOM 20 C MET A 530 4.618 -8.468 -7.801 1.00 0.00 C ATOM 21 O MET A 530 5.531 -7.821 -7.292 1.00 0.00 O ATOM 22 CB MET A 530 3.542 -9.174 -5.658 1.00 0.00 C ATOM 23 CG MET A 530 2.127 -9.661 -5.340 1.00 0.00 C ATOM 24 SD MET A 530 2.198 -11.226 -4.484 1.00 0.00 S ATOM 25 CE MET A 530 0.953 -10.952 -3.235 1.00 0.00 C ATOM 0 HA MET A 530 3.118 -9.985 -7.615 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.237 -9.550 -4.908 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.576 -8.086 -5.607 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.609 -8.924 -4.726 1.00 0.00 H new ATOM 0 HG3 MET A 530 1.554 -9.767 -6.261 1.00 0.00 H new ATOM 0 HE1 MET A 530 0.714 -11.896 -2.746 1.00 0.00 H new ATOM 0 HE2 MET A 530 1.329 -10.245 -2.495 1.00 0.00 H new ATOM 0 HE3 MET A 530 0.054 -10.547 -3.700 1.00 0.00 H new ATOM 35 N THR A 531 4.109 -8.233 -9.001 1.00 0.00 N ATOM 36 CA THR A 531 4.615 -7.152 -9.830 1.00 0.00 C ATOM 37 C THR A 531 4.867 -5.903 -8.982 1.00 0.00 C ATOM 38 O THR A 531 4.387 -5.808 -7.853 1.00 0.00 O ATOM 39 CB THR A 531 3.619 -6.922 -10.968 1.00 0.00 C ATOM 40 OG1 THR A 531 2.427 -6.506 -10.308 1.00 0.00 O ATOM 41 CG2 THR A 531 3.223 -8.223 -11.670 1.00 0.00 C ATOM 0 H THR A 531 3.351 -8.773 -9.419 1.00 0.00 H new ATOM 0 HA THR A 531 5.579 -7.409 -10.269 1.00 0.00 H new ATOM 0 HB THR A 531 4.051 -6.234 -11.695 1.00 0.00 H new ATOM 0 HG1 THR A 531 1.728 -6.333 -10.973 1.00 0.00 H new ATOM 0 HG21 THR A 531 2.515 -8.004 -12.469 1.00 0.00 H new ATOM 0 HG22 THR A 531 4.111 -8.694 -12.091 1.00 0.00 H new ATOM 0 HG23 THR A 531 2.761 -8.899 -10.950 1.00 0.00 H new ATOM 49 N PRO A 532 5.638 -4.953 -9.574 1.00 0.00 N ATOM 50 CA PRO A 532 5.959 -3.714 -8.885 1.00 0.00 C ATOM 51 C PRO A 532 4.755 -2.771 -8.863 1.00 0.00 C ATOM 52 O PRO A 532 4.709 -1.836 -8.065 1.00 0.00 O ATOM 53 CB PRO A 532 7.148 -3.141 -9.640 1.00 0.00 C ATOM 54 CG PRO A 532 7.156 -3.834 -10.993 1.00 0.00 C ATOM 55 CD PRO A 532 6.224 -5.031 -10.909 1.00 0.00 C ATOM 0 HA PRO A 532 6.207 -3.869 -7.835 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.054 -2.061 -9.755 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.078 -3.325 -9.102 1.00 0.00 H new ATOM 0 HG2 PRO A 532 6.828 -3.149 -11.775 1.00 0.00 H new ATOM 0 HG3 PRO A 532 8.165 -4.154 -11.252 1.00 0.00 H new ATOM 0 HD2 PRO A 532 5.456 -4.990 -11.681 1.00 0.00 H new ATOM 0 HD3 PRO A 532 6.767 -5.966 -11.049 1.00 0.00 H new ATOM 63 N GLN A 533 3.809 -3.050 -9.747 1.00 0.00 N ATOM 64 CA GLN A 533 2.607 -2.238 -9.839 1.00 0.00 C ATOM 65 C GLN A 533 1.720 -2.462 -8.613 1.00 0.00 C ATOM 66 O GLN A 533 1.120 -1.522 -8.096 1.00 0.00 O ATOM 67 CB GLN A 533 1.842 -2.535 -11.131 1.00 0.00 C ATOM 68 CG GLN A 533 0.400 -2.032 -11.041 1.00 0.00 C ATOM 69 CD GLN A 533 -0.584 -3.202 -10.967 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.142 -4.237 -10.258 1.00 0.00 O flip ATOM 71 NE2 GLN A 533 -1.673 -3.166 -11.517 1.00 0.00 N flip ATOM 0 H GLN A 533 3.850 -3.827 -10.406 1.00 0.00 H new ATOM 0 HA GLN A 533 2.902 -1.189 -9.863 1.00 0.00 H new ATOM 0 HB2 GLN A 533 2.345 -2.060 -11.973 1.00 0.00 H new ATOM 0 HB3 GLN A 533 1.846 -3.608 -11.322 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.286 -1.400 -10.161 1.00 0.00 H new ATOM 0 HG3 GLN A 533 0.172 -1.414 -11.909 1.00 0.00 H new ATOM 0 HE21 GLN A 533 -1.950 -2.339 -12.046 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -2.306 -3.963 -11.447 1.00 0.00 H new ATOM 80 N ASP A 534 1.667 -3.714 -8.182 1.00 0.00 N ATOM 81 CA ASP A 534 0.863 -4.074 -7.026 1.00 0.00 C ATOM 82 C ASP A 534 1.388 -3.333 -5.795 1.00 0.00 C ATOM 83 O ASP A 534 0.609 -2.796 -5.010 1.00 0.00 O ATOM 84 CB ASP A 534 0.945 -5.576 -6.744 1.00 0.00 C ATOM 85 CG ASP A 534 -0.095 -6.105 -5.755 1.00 0.00 C ATOM 86 OD1 ASP A 534 -1.293 -6.049 -6.106 1.00 0.00 O ATOM 87 OD2 ASP A 534 0.333 -6.555 -4.669 1.00 0.00 O ATOM 0 H ASP A 534 2.168 -4.492 -8.612 1.00 0.00 H new ATOM 0 HA ASP A 534 -0.171 -3.803 -7.237 1.00 0.00 H new ATOM 0 HB2 ASP A 534 0.836 -6.114 -7.686 1.00 0.00 H new ATOM 0 HB3 ASP A 534 1.939 -5.805 -6.360 1.00 0.00 H new ATOM 92 N HIS A 535 2.707 -3.328 -5.665 1.00 0.00 N ATOM 93 CA HIS A 535 3.345 -2.661 -4.542 1.00 0.00 C ATOM 94 C HIS A 535 3.141 -1.150 -4.659 1.00 0.00 C ATOM 95 O HIS A 535 3.146 -0.439 -3.655 1.00 0.00 O ATOM 96 CB HIS A 535 4.821 -3.055 -4.444 1.00 0.00 C ATOM 97 CG HIS A 535 5.067 -4.542 -4.531 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.288 -5.471 -3.863 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.011 -5.251 -5.214 1.00 0.00 C ATOM 100 CE1 HIS A 535 4.752 -6.681 -4.138 1.00 0.00 C ATOM 101 NE2 HIS A 535 5.820 -6.543 -4.975 1.00 0.00 N ATOM 0 H HIS A 535 3.351 -3.775 -6.318 1.00 0.00 H new ATOM 0 HA HIS A 535 2.880 -2.984 -3.610 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.373 -2.559 -5.242 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.223 -2.685 -3.501 1.00 0.00 H new ATOM 0 HD2 HIS A 535 6.783 -4.832 -5.843 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.354 -7.613 -3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 535 6.380 -7.306 -5.355 1.00 0.00 H new ATOM 109 N GLU A 536 2.967 -0.702 -5.894 1.00 0.00 N ATOM 110 CA GLU A 536 2.762 0.712 -6.156 1.00 0.00 C ATOM 111 C GLU A 536 1.294 1.085 -5.937 1.00 0.00 C ATOM 112 O GLU A 536 0.897 2.224 -6.176 1.00 0.00 O ATOM 113 CB GLU A 536 3.216 1.080 -7.570 1.00 0.00 C ATOM 114 CG GLU A 536 3.909 2.444 -7.586 1.00 0.00 C ATOM 115 CD GLU A 536 4.271 2.859 -9.013 1.00 0.00 C ATOM 116 OE1 GLU A 536 3.357 2.817 -9.865 1.00 0.00 O ATOM 117 OE2 GLU A 536 5.453 3.207 -9.221 1.00 0.00 O ATOM 0 H GLU A 536 2.964 -1.294 -6.725 1.00 0.00 H new ATOM 0 HA GLU A 536 3.371 1.283 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 536 3.898 0.317 -7.947 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.356 1.097 -8.239 1.00 0.00 H new ATOM 0 HG2 GLU A 536 3.255 3.193 -7.141 1.00 0.00 H new ATOM 0 HG3 GLU A 536 4.811 2.405 -6.975 1.00 0.00 H new ATOM 124 N LYS A 537 0.528 0.103 -5.485 1.00 0.00 N ATOM 125 CA LYS A 537 -0.887 0.313 -5.232 1.00 0.00 C ATOM 126 C LYS A 537 -1.052 1.333 -4.102 1.00 0.00 C ATOM 127 O LYS A 537 -2.094 1.976 -3.990 1.00 0.00 O ATOM 128 CB LYS A 537 -1.587 -1.020 -4.964 1.00 0.00 C ATOM 129 CG LYS A 537 -1.689 -1.853 -6.243 1.00 0.00 C ATOM 130 CD LYS A 537 -3.104 -1.798 -6.822 1.00 0.00 C ATOM 131 CE LYS A 537 -3.228 -2.695 -8.055 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.649 -2.869 -8.430 1.00 0.00 N ATOM 0 H LYS A 537 0.861 -0.841 -5.287 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.374 0.730 -6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -1.037 -1.577 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.584 -0.837 -4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.976 -1.483 -6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -1.419 -2.887 -6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.823 -2.113 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.352 -0.771 -7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.677 -2.257 -8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.778 -3.667 -7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -4.714 -3.480 -9.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -5.165 -3.307 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -5.068 -1.941 -8.644 1.00 0.00 H new ATOM 146 N ALA A 538 -0.008 1.447 -3.294 1.00 0.00 N ATOM 147 CA ALA A 538 -0.025 2.377 -2.178 1.00 0.00 C ATOM 148 C ALA A 538 -0.001 3.810 -2.713 1.00 0.00 C ATOM 149 O ALA A 538 -0.555 4.717 -2.094 1.00 0.00 O ATOM 150 CB ALA A 538 1.155 2.082 -1.250 1.00 0.00 C ATOM 0 H ALA A 538 0.855 0.911 -3.390 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.938 2.258 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.143 2.780 -0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.076 1.062 -0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.088 2.194 -1.802 1.00 0.00 H new ATOM 156 N ALA A 539 0.647 3.970 -3.858 1.00 0.00 N ATOM 157 CA ALA A 539 0.751 5.277 -4.484 1.00 0.00 C ATOM 158 C ALA A 539 -0.653 5.844 -4.707 1.00 0.00 C ATOM 159 O ALA A 539 -0.903 7.017 -4.434 1.00 0.00 O ATOM 160 CB ALA A 539 1.545 5.159 -5.786 1.00 0.00 C ATOM 0 H ALA A 539 1.105 3.215 -4.369 1.00 0.00 H new ATOM 0 HA ALA A 539 1.288 5.970 -3.837 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.623 6.140 -6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.544 4.780 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.035 4.473 -6.462 1.00 0.00 H new ATOM 166 N LEU A 540 -1.532 4.984 -5.201 1.00 0.00 N ATOM 167 CA LEU A 540 -2.904 5.384 -5.464 1.00 0.00 C ATOM 168 C LEU A 540 -3.617 5.647 -4.136 1.00 0.00 C ATOM 169 O LEU A 540 -4.371 6.611 -4.012 1.00 0.00 O ATOM 170 CB LEU A 540 -3.605 4.348 -6.344 1.00 0.00 C ATOM 171 CG LEU A 540 -5.097 4.140 -6.076 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.855 5.468 -6.136 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.686 3.101 -7.033 1.00 0.00 C ATOM 0 H LEU A 540 -1.321 4.012 -5.426 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.928 6.316 -6.029 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.481 4.642 -7.386 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.097 3.392 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.211 3.749 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.913 5.292 -5.942 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.456 6.149 -5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.736 5.910 -7.125 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.747 2.972 -6.821 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.560 3.440 -8.061 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.171 2.150 -6.899 1.00 0.00 H new ATOM 185 N ILE A 541 -3.354 4.772 -3.176 1.00 0.00 N ATOM 186 CA ILE A 541 -3.961 4.898 -1.862 1.00 0.00 C ATOM 187 C ILE A 541 -3.178 5.923 -1.039 1.00 0.00 C ATOM 188 O ILE A 541 -3.562 6.247 0.084 1.00 0.00 O ATOM 189 CB ILE A 541 -4.074 3.528 -1.191 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.682 2.498 -2.145 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.854 3.623 0.122 1.00 0.00 C ATOM 192 CD1 ILE A 541 -3.826 1.231 -2.204 1.00 0.00 C ATOM 0 H ILE A 541 -2.729 3.973 -3.282 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.982 5.271 -1.948 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.069 3.185 -0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.690 2.245 -1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.770 2.929 -3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.920 2.635 0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -4.341 4.303 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.858 3.998 -0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.281 0.516 -2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -2.826 1.484 -2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -3.761 0.789 -1.210 1.00 0.00 H new ATOM 204 N MET A 542 -2.095 6.405 -1.629 1.00 0.00 N ATOM 205 CA MET A 542 -1.255 7.387 -0.965 1.00 0.00 C ATOM 206 C MET A 542 -1.995 8.715 -0.793 1.00 0.00 C ATOM 207 O MET A 542 -1.788 9.422 0.192 1.00 0.00 O ATOM 208 CB MET A 542 0.016 7.613 -1.787 1.00 0.00 C ATOM 209 CG MET A 542 -0.136 8.825 -2.709 1.00 0.00 C ATOM 210 SD MET A 542 1.165 8.829 -3.931 1.00 0.00 S ATOM 211 CE MET A 542 0.293 9.552 -5.310 1.00 0.00 C ATOM 0 H MET A 542 -1.779 6.134 -2.560 1.00 0.00 H new ATOM 0 HA MET A 542 -0.996 7.006 0.023 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.864 7.764 -1.119 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.232 6.725 -2.381 1.00 0.00 H new ATOM 0 HG2 MET A 542 -1.108 8.798 -3.201 1.00 0.00 H new ATOM 0 HG3 MET A 542 -0.100 9.744 -2.124 1.00 0.00 H new ATOM 0 HE1 MET A 542 0.695 9.156 -6.243 1.00 0.00 H new ATOM 0 HE2 MET A 542 -0.767 9.308 -5.239 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.418 10.635 -5.292 1.00 0.00 H new ATOM 221 N GLN A 543 -2.842 9.014 -1.767 1.00 0.00 N ATOM 222 CA GLN A 543 -3.613 10.245 -1.736 1.00 0.00 C ATOM 223 C GLN A 543 -4.562 10.247 -0.535 1.00 0.00 C ATOM 224 O GLN A 543 -4.646 11.235 0.193 1.00 0.00 O ATOM 225 CB GLN A 543 -4.383 10.443 -3.043 1.00 0.00 C ATOM 226 CG GLN A 543 -3.426 10.541 -4.233 1.00 0.00 C ATOM 227 CD GLN A 543 -3.965 9.763 -5.435 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.657 8.469 -5.425 1.00 0.00 O flip ATOM 229 NE2 GLN A 543 -4.618 10.302 -6.314 1.00 0.00 N flip ATOM 0 H GLN A 543 -3.011 8.425 -2.582 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.922 11.081 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -5.072 9.612 -3.193 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.986 11.349 -2.981 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -3.285 11.587 -4.506 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -2.448 10.150 -3.951 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -4.819 11.301 -6.260 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.963 9.754 -7.102 1.00 0.00 H new ATOM 238 N VAL A 544 -5.252 9.129 -0.366 1.00 0.00 N ATOM 239 CA VAL A 544 -6.192 8.988 0.734 1.00 0.00 C ATOM 240 C VAL A 544 -5.433 9.066 2.060 1.00 0.00 C ATOM 241 O VAL A 544 -5.967 9.551 3.057 1.00 0.00 O ATOM 242 CB VAL A 544 -6.991 7.693 0.577 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.086 7.593 1.641 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.581 7.579 -0.830 1.00 0.00 C ATOM 0 H VAL A 544 -5.179 8.312 -0.972 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.916 9.803 0.725 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.306 6.857 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.639 6.663 1.507 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -7.633 7.606 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.767 8.438 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.144 6.649 -0.914 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.245 8.423 -1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.775 7.583 -1.564 1.00 0.00 H new ATOM 254 N LEU A 545 -4.200 8.582 2.029 1.00 0.00 N ATOM 255 CA LEU A 545 -3.363 8.591 3.217 1.00 0.00 C ATOM 256 C LEU A 545 -3.020 10.036 3.584 1.00 0.00 C ATOM 257 O LEU A 545 -3.827 10.732 4.198 1.00 0.00 O ATOM 258 CB LEU A 545 -2.135 7.701 3.013 1.00 0.00 C ATOM 259 CG LEU A 545 -2.277 6.247 3.471 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.166 6.138 4.993 1.00 0.00 C ATOM 261 CD2 LEU A 545 -3.575 5.631 2.945 1.00 0.00 C ATOM 0 H LEU A 545 -3.761 8.181 1.200 1.00 0.00 H new ATOM 0 HA LEU A 545 -3.900 8.166 4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -1.881 7.704 1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.295 8.148 3.544 1.00 0.00 H new ATOM 0 HG LEU A 545 -1.453 5.673 3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.270 5.095 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -1.194 6.512 5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.954 6.729 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -3.651 4.598 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -4.426 6.200 3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -3.574 5.655 1.855 1.00 0.00 H new ATOM 273 N GLN A 546 -1.823 10.444 3.191 1.00 0.00 N ATOM 274 CA GLN A 546 -1.364 11.794 3.471 1.00 0.00 C ATOM 275 C GLN A 546 -1.360 12.630 2.190 1.00 0.00 C ATOM 276 O GLN A 546 -1.435 13.857 2.244 1.00 0.00 O ATOM 277 CB GLN A 546 0.022 11.779 4.120 1.00 0.00 C ATOM 278 CG GLN A 546 0.409 10.363 4.552 1.00 0.00 C ATOM 279 CD GLN A 546 1.164 9.637 3.437 1.00 0.00 C ATOM 280 OE1 GLN A 546 0.917 10.110 2.219 1.00 0.00 O flip ATOM 281 NE2 GLN A 546 1.921 8.708 3.667 1.00 0.00 N flip ATOM 0 H GLN A 546 -1.157 9.864 2.681 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.055 12.252 4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.761 12.163 3.417 1.00 0.00 H new ATOM 0 HB3 GLN A 546 0.030 12.442 4.985 1.00 0.00 H new ATOM 0 HG2 GLN A 546 1.030 10.409 5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -0.487 9.801 4.815 1.00 0.00 H new ATOM 0 HE21 GLN A 546 2.066 8.394 4.627 1.00 0.00 H new ATOM 0 HE22 GLN A 546 2.409 8.246 2.900 1.00 0.00 H new ATOM 290 N LEU A 547 -1.272 11.933 1.067 1.00 0.00 N ATOM 291 CA LEU A 547 -1.258 12.595 -0.226 1.00 0.00 C ATOM 292 C LEU A 547 0.028 13.413 -0.362 1.00 0.00 C ATOM 293 O LEU A 547 0.039 14.611 -0.082 1.00 0.00 O ATOM 294 CB LEU A 547 -2.533 13.418 -0.421 1.00 0.00 C ATOM 295 CG LEU A 547 -2.459 14.533 -1.467 1.00 0.00 C ATOM 296 CD1 LEU A 547 -1.918 14.003 -2.796 1.00 0.00 C ATOM 297 CD2 LEU A 547 -3.816 15.220 -1.633 1.00 0.00 C ATOM 0 H LEU A 547 -1.210 10.916 1.026 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.255 11.859 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.340 12.740 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.805 13.863 0.536 1.00 0.00 H new ATOM 0 HG LEU A 547 -1.757 15.288 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -1.876 14.815 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.917 13.598 -2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -2.575 13.217 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -3.736 16.008 -2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -4.557 14.488 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.123 15.654 -0.681 1.00 0.00 H new ATOM 309 N THR A 548 1.082 12.733 -0.790 1.00 0.00 N ATOM 310 CA THR A 548 2.370 13.382 -0.965 1.00 0.00 C ATOM 311 C THR A 548 3.271 12.541 -1.873 1.00 0.00 C ATOM 312 O THR A 548 3.922 13.073 -2.771 1.00 0.00 O ATOM 313 CB THR A 548 2.967 13.630 0.421 1.00 0.00 C ATOM 314 OG1 THR A 548 2.570 12.491 1.179 1.00 0.00 O ATOM 315 CG2 THR A 548 2.305 14.806 1.142 1.00 0.00 C ATOM 0 H THR A 548 1.070 11.739 -1.021 1.00 0.00 H new ATOM 0 HA THR A 548 2.263 14.344 -1.465 1.00 0.00 H new ATOM 0 HB THR A 548 4.037 13.817 0.327 1.00 0.00 H new ATOM 0 HG1 THR A 548 2.626 12.699 2.135 1.00 0.00 H new ATOM 0 HG21 THR A 548 2.766 14.939 2.121 1.00 0.00 H new ATOM 0 HG22 THR A 548 2.436 15.714 0.553 1.00 0.00 H new ATOM 0 HG23 THR A 548 1.241 14.604 1.266 1.00 0.00 H new ATOM 323 N ALA A 549 3.279 11.243 -1.608 1.00 0.00 N ATOM 324 CA ALA A 549 4.088 10.324 -2.390 1.00 0.00 C ATOM 325 C ALA A 549 5.511 10.300 -1.827 1.00 0.00 C ATOM 326 O ALA A 549 6.102 9.233 -1.671 1.00 0.00 O ATOM 327 CB ALA A 549 4.051 10.737 -3.862 1.00 0.00 C ATOM 0 H ALA A 549 2.738 10.806 -0.862 1.00 0.00 H new ATOM 0 HA ALA A 549 3.690 9.311 -2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.658 10.047 -4.449 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.022 10.711 -4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.446 11.747 -3.966 1.00 0.00 H new ATOM 333 N ASP A 550 6.019 11.489 -1.537 1.00 0.00 N ATOM 334 CA ASP A 550 7.361 11.617 -0.995 1.00 0.00 C ATOM 335 C ASP A 550 7.448 10.851 0.327 1.00 0.00 C ATOM 336 O ASP A 550 8.460 10.214 0.615 1.00 0.00 O ATOM 337 CB ASP A 550 7.705 13.081 -0.717 1.00 0.00 C ATOM 338 CG ASP A 550 9.129 13.495 -1.097 1.00 0.00 C ATOM 339 OD1 ASP A 550 10.002 12.600 -1.085 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.311 14.696 -1.390 1.00 0.00 O ATOM 0 H ASP A 550 5.525 12.372 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 550 8.061 11.215 -1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 550 7.002 13.713 -1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 550 7.557 13.278 0.345 1.00 0.00 H new ATOM 345 N GLN A 551 6.373 10.939 1.097 1.00 0.00 N ATOM 346 CA GLN A 551 6.315 10.263 2.381 1.00 0.00 C ATOM 347 C GLN A 551 6.337 8.746 2.184 1.00 0.00 C ATOM 348 O GLN A 551 6.971 8.026 2.954 1.00 0.00 O ATOM 349 CB GLN A 551 5.078 10.695 3.172 1.00 0.00 C ATOM 350 CG GLN A 551 5.166 12.171 3.564 1.00 0.00 C ATOM 351 CD GLN A 551 4.149 12.510 4.656 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.989 11.870 4.533 1.00 0.00 O flip ATOM 353 NE2 GLN A 551 4.400 13.301 5.551 1.00 0.00 N flip ATOM 0 H GLN A 551 5.535 11.469 0.856 1.00 0.00 H new ATOM 0 HA GLN A 551 7.194 10.547 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 551 4.182 10.527 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.983 10.082 4.068 1.00 0.00 H new ATOM 0 HG2 GLN A 551 6.172 12.398 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 551 4.986 12.795 2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 551 5.311 13.758 5.587 1.00 0.00 H new ATOM 0 HE22 GLN A 551 3.699 13.505 6.263 1.00 0.00 H new ATOM 362 N ILE A 552 5.638 8.305 1.148 1.00 0.00 N ATOM 363 CA ILE A 552 5.570 6.887 0.840 1.00 0.00 C ATOM 364 C ILE A 552 6.918 6.425 0.285 1.00 0.00 C ATOM 365 O ILE A 552 7.291 5.263 0.437 1.00 0.00 O ATOM 366 CB ILE A 552 4.390 6.597 -0.089 1.00 0.00 C ATOM 367 CG1 ILE A 552 3.065 6.641 0.676 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.584 5.268 -0.823 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.557 5.229 0.974 1.00 0.00 C ATOM 0 H ILE A 552 5.114 8.905 0.511 1.00 0.00 H new ATOM 0 HA ILE A 552 5.383 6.309 1.745 1.00 0.00 H new ATOM 0 HB ILE A 552 4.351 7.381 -0.846 1.00 0.00 H new ATOM 0 HG12 ILE A 552 3.198 7.188 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 552 2.321 7.183 0.092 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.731 5.086 -1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.496 5.311 -1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.664 4.459 -0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.614 5.289 1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.402 4.693 0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 552 3.292 4.698 1.579 1.00 0.00 H new ATOM 381 N ALA A 553 7.613 7.359 -0.348 1.00 0.00 N ATOM 382 CA ALA A 553 8.912 7.062 -0.927 1.00 0.00 C ATOM 383 C ALA A 553 9.872 6.625 0.182 1.00 0.00 C ATOM 384 O ALA A 553 10.785 5.836 -0.059 1.00 0.00 O ATOM 385 CB ALA A 553 9.423 8.286 -1.690 1.00 0.00 C ATOM 0 H ALA A 553 7.301 8.322 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 553 8.835 6.241 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 553 10.398 8.063 -2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.721 8.539 -2.484 1.00 0.00 H new ATOM 0 HB3 ALA A 553 9.515 9.129 -1.005 1.00 0.00 H new ATOM 391 N MET A 554 9.632 7.155 1.372 1.00 0.00 N ATOM 392 CA MET A 554 10.463 6.829 2.518 1.00 0.00 C ATOM 393 C MET A 554 10.036 5.500 3.145 1.00 0.00 C ATOM 394 O MET A 554 10.665 5.024 4.089 1.00 0.00 O ATOM 395 CB MET A 554 10.356 7.943 3.560 1.00 0.00 C ATOM 396 CG MET A 554 10.947 9.251 3.028 1.00 0.00 C ATOM 397 SD MET A 554 12.589 9.491 3.685 1.00 0.00 S ATOM 398 CE MET A 554 13.552 9.283 2.196 1.00 0.00 C ATOM 0 H MET A 554 8.873 7.808 1.567 1.00 0.00 H new ATOM 0 HA MET A 554 11.495 6.734 2.179 1.00 0.00 H new ATOM 0 HB2 MET A 554 9.311 8.095 3.829 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.879 7.647 4.469 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.982 9.227 1.939 1.00 0.00 H new ATOM 0 HG3 MET A 554 10.308 10.089 3.308 1.00 0.00 H new ATOM 0 HE1 MET A 554 14.610 9.402 2.428 1.00 0.00 H new ATOM 0 HE2 MET A 554 13.380 8.287 1.787 1.00 0.00 H new ATOM 0 HE3 MET A 554 13.255 10.033 1.463 1.00 0.00 H new ATOM 408 N LEU A 555 8.969 4.939 2.595 1.00 0.00 N ATOM 409 CA LEU A 555 8.451 3.674 3.088 1.00 0.00 C ATOM 410 C LEU A 555 9.040 2.529 2.262 1.00 0.00 C ATOM 411 O LEU A 555 9.278 2.681 1.065 1.00 0.00 O ATOM 412 CB LEU A 555 6.921 3.694 3.109 1.00 0.00 C ATOM 413 CG LEU A 555 6.276 4.548 4.203 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.809 4.165 4.404 1.00 0.00 C ATOM 415 CD2 LEU A 555 7.074 4.464 5.506 1.00 0.00 C ATOM 0 H LEU A 555 8.449 5.337 1.813 1.00 0.00 H new ATOM 0 HA LEU A 555 8.759 3.513 4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.569 4.052 2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.566 2.669 3.219 1.00 0.00 H new ATOM 0 HG LEU A 555 6.296 5.589 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.375 4.787 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.262 4.318 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.743 3.117 4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.594 5.080 6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.108 3.429 5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 555 8.089 4.823 5.335 1.00 0.00 H new ATOM 427 N PRO A 556 9.263 1.379 2.952 1.00 0.00 N ATOM 428 CA PRO A 556 9.819 0.208 2.295 1.00 0.00 C ATOM 429 C PRO A 556 8.770 -0.480 1.419 1.00 0.00 C ATOM 430 O PRO A 556 7.600 -0.102 1.434 1.00 0.00 O ATOM 431 CB PRO A 556 10.322 -0.676 3.425 1.00 0.00 C ATOM 432 CG PRO A 556 9.616 -0.189 4.680 1.00 0.00 C ATOM 433 CD PRO A 556 8.993 1.162 4.370 1.00 0.00 C ATOM 0 HA PRO A 556 10.630 0.456 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.096 -1.724 3.231 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.404 -0.598 3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 556 8.850 -0.901 4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.322 -0.103 5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.922 1.160 4.573 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.432 1.950 4.982 1.00 0.00 H new ATOM 441 N PRO A 557 9.239 -1.505 0.658 1.00 0.00 N ATOM 442 CA PRO A 557 8.354 -2.249 -0.222 1.00 0.00 C ATOM 443 C PRO A 557 7.463 -3.203 0.575 1.00 0.00 C ATOM 444 O PRO A 557 6.287 -3.373 0.256 1.00 0.00 O ATOM 445 CB PRO A 557 9.278 -2.969 -1.191 1.00 0.00 C ATOM 446 CG PRO A 557 10.649 -2.974 -0.535 1.00 0.00 C ATOM 447 CD PRO A 557 10.619 -1.980 0.615 1.00 0.00 C ATOM 0 HA PRO A 557 7.657 -1.606 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 557 8.931 -3.985 -1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.308 -2.459 -2.154 1.00 0.00 H new ATOM 0 HG2 PRO A 557 10.894 -3.972 -0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.419 -2.700 -1.257 1.00 0.00 H new ATOM 0 HD2 PRO A 557 10.905 -2.453 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.316 -1.159 0.447 1.00 0.00 H new ATOM 455 N GLU A 558 8.057 -3.802 1.597 1.00 0.00 N ATOM 456 CA GLU A 558 7.332 -4.735 2.443 1.00 0.00 C ATOM 457 C GLU A 558 6.276 -3.994 3.265 1.00 0.00 C ATOM 458 O GLU A 558 5.475 -4.619 3.960 1.00 0.00 O ATOM 459 CB GLU A 558 8.289 -5.510 3.350 1.00 0.00 C ATOM 460 CG GLU A 558 7.633 -6.790 3.872 1.00 0.00 C ATOM 461 CD GLU A 558 8.554 -7.516 4.856 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.434 -8.257 4.368 1.00 0.00 O ATOM 463 OE2 GLU A 558 8.356 -7.313 6.073 1.00 0.00 O ATOM 0 H GLU A 558 9.033 -3.659 1.858 1.00 0.00 H new ATOM 0 HA GLU A 558 6.825 -5.458 1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.196 -5.760 2.799 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.589 -4.882 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 558 6.691 -6.546 4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.396 -7.449 3.036 1.00 0.00 H new ATOM 470 N GLN A 559 6.308 -2.674 3.160 1.00 0.00 N ATOM 471 CA GLN A 559 5.363 -1.842 3.885 1.00 0.00 C ATOM 472 C GLN A 559 4.443 -1.107 2.908 1.00 0.00 C ATOM 473 O GLN A 559 3.253 -0.944 3.173 1.00 0.00 O ATOM 474 CB GLN A 559 6.091 -0.856 4.801 1.00 0.00 C ATOM 475 CG GLN A 559 6.378 -1.485 6.166 1.00 0.00 C ATOM 476 CD GLN A 559 5.820 -0.619 7.297 1.00 0.00 C ATOM 477 OE1 GLN A 559 4.624 -0.552 7.530 1.00 0.00 O ATOM 478 NE2 GLN A 559 6.749 0.039 7.984 1.00 0.00 N ATOM 0 H GLN A 559 6.974 -2.160 2.583 1.00 0.00 H new ATOM 0 HA GLN A 559 4.750 -2.487 4.514 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.026 -0.545 4.336 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.485 0.041 4.930 1.00 0.00 H new ATOM 0 HG2 GLN A 559 5.935 -2.480 6.212 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.453 -1.609 6.295 1.00 0.00 H new ATOM 0 HE21 GLN A 559 7.733 -0.062 7.736 1.00 0.00 H new ATOM 0 HE22 GLN A 559 6.477 0.645 8.759 1.00 0.00 H new ATOM 487 N ARG A 560 5.030 -0.682 1.799 1.00 0.00 N ATOM 488 CA ARG A 560 4.279 0.032 0.781 1.00 0.00 C ATOM 489 C ARG A 560 3.021 -0.752 0.401 1.00 0.00 C ATOM 490 O ARG A 560 1.905 -0.275 0.599 1.00 0.00 O ATOM 491 CB ARG A 560 5.127 0.260 -0.472 1.00 0.00 C ATOM 492 CG ARG A 560 4.847 1.635 -1.082 1.00 0.00 C ATOM 493 CD ARG A 560 6.151 2.363 -1.414 1.00 0.00 C ATOM 494 NE ARG A 560 7.032 1.484 -2.214 1.00 0.00 N ATOM 495 CZ ARG A 560 8.193 1.876 -2.757 1.00 0.00 C ATOM 496 NH1 ARG A 560 8.620 3.135 -2.589 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.927 1.009 -3.468 1.00 0.00 N ATOM 0 H ARG A 560 6.018 -0.819 1.583 1.00 0.00 H new ATOM 0 HA ARG A 560 3.997 1.000 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.184 0.179 -0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.914 -0.517 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.250 1.521 -1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.260 2.233 -0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.936 3.277 -1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.656 2.659 -0.495 1.00 0.00 H new ATOM 0 HE ARG A 560 6.737 0.519 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 560 8.061 3.795 -2.048 1.00 0.00 H new ATOM 0 HH12 ARG A 560 9.504 3.433 -3.002 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.602 0.051 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 560 9.811 1.308 -3.881 1.00 0.00 H new ATOM 511 N GLN A 561 3.245 -1.942 -0.137 1.00 0.00 N ATOM 512 CA GLN A 561 2.144 -2.797 -0.546 1.00 0.00 C ATOM 513 C GLN A 561 1.213 -3.067 0.638 1.00 0.00 C ATOM 514 O GLN A 561 0.033 -3.360 0.451 1.00 0.00 O ATOM 515 CB GLN A 561 2.660 -4.105 -1.148 1.00 0.00 C ATOM 516 CG GLN A 561 1.563 -4.811 -1.948 1.00 0.00 C ATOM 517 CD GLN A 561 1.591 -6.321 -1.704 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.395 -6.667 -0.435 1.00 0.00 O flip ATOM 519 NE2 GLN A 561 1.778 -7.119 -2.607 1.00 0.00 N flip ATOM 0 H GLN A 561 4.173 -2.334 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 561 1.575 -2.280 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.513 -3.900 -1.796 1.00 0.00 H new ATOM 0 HB3 GLN A 561 3.014 -4.761 -0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.589 -4.412 -1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.696 -4.608 -3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 561 1.922 -6.786 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.790 -8.120 -2.409 1.00 0.00 H new ATOM 528 N SER A 562 1.780 -2.960 1.831 1.00 0.00 N ATOM 529 CA SER A 562 1.016 -3.189 3.045 1.00 0.00 C ATOM 530 C SER A 562 -0.311 -2.431 2.980 1.00 0.00 C ATOM 531 O SER A 562 -1.337 -2.927 3.443 1.00 0.00 O ATOM 532 CB SER A 562 1.809 -2.765 4.283 1.00 0.00 C ATOM 533 OG SER A 562 1.433 -3.510 5.439 1.00 0.00 O ATOM 0 H SER A 562 2.759 -2.718 1.982 1.00 0.00 H new ATOM 0 HA SER A 562 0.813 -4.257 3.124 1.00 0.00 H new ATOM 0 HB2 SER A 562 2.874 -2.900 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.650 -1.703 4.469 1.00 0.00 H new ATOM 0 HG SER A 562 1.963 -3.211 6.207 1.00 0.00 H new ATOM 539 N ILE A 563 -0.248 -1.241 2.401 1.00 0.00 N ATOM 540 CA ILE A 563 -1.432 -0.409 2.269 1.00 0.00 C ATOM 541 C ILE A 563 -2.463 -1.131 1.398 1.00 0.00 C ATOM 542 O ILE A 563 -3.656 -1.108 1.695 1.00 0.00 O ATOM 543 CB ILE A 563 -1.056 0.981 1.752 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.766 1.937 2.911 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.134 1.527 0.814 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.258 3.285 2.395 1.00 0.00 C ATOM 0 H ILE A 563 0.605 -0.833 2.018 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.894 -0.247 3.243 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.138 0.893 1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -1.671 2.086 3.499 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.024 1.495 3.575 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.842 2.516 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.249 0.857 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -3.081 1.598 1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.059 3.946 3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.661 3.135 1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.013 3.736 1.751 1.00 0.00 H new ATOM 558 N LEU A 564 -1.964 -1.755 0.341 1.00 0.00 N ATOM 559 CA LEU A 564 -2.826 -2.482 -0.574 1.00 0.00 C ATOM 560 C LEU A 564 -3.542 -3.600 0.186 1.00 0.00 C ATOM 561 O LEU A 564 -4.688 -3.928 -0.119 1.00 0.00 O ATOM 562 CB LEU A 564 -2.030 -2.974 -1.785 1.00 0.00 C ATOM 563 CG LEU A 564 -2.681 -4.085 -2.610 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.256 -3.999 -4.077 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.386 -5.460 -2.007 1.00 0.00 C ATOM 0 H LEU A 564 -0.973 -1.772 0.098 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.597 -1.823 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.843 -2.124 -2.441 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.060 -3.328 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 564 -3.762 -3.945 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -2.733 -4.800 -4.642 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.559 -3.036 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.173 -4.100 -4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -2.860 -6.232 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.309 -5.625 -1.987 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -2.779 -5.504 -0.991 1.00 0.00 H new ATOM 577 N ILE A 565 -2.837 -4.156 1.160 1.00 0.00 N ATOM 578 CA ILE A 565 -3.391 -5.230 1.966 1.00 0.00 C ATOM 579 C ILE A 565 -4.499 -4.672 2.861 1.00 0.00 C ATOM 580 O ILE A 565 -5.579 -5.254 2.955 1.00 0.00 O ATOM 581 CB ILE A 565 -2.282 -5.949 2.737 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.127 -6.331 1.808 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.834 -7.160 3.492 1.00 0.00 C ATOM 584 CD1 ILE A 565 -1.407 -7.659 1.103 1.00 0.00 C ATOM 0 H ILE A 565 -1.886 -3.883 1.409 1.00 0.00 H new ATOM 0 HA ILE A 565 -3.847 -5.987 1.328 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.883 -5.260 3.482 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -0.977 -5.546 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.204 -6.408 2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.025 -7.652 4.031 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.595 -6.831 4.200 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.276 -7.860 2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.571 -7.907 0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -1.532 -8.446 1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -2.318 -7.571 0.510 1.00 0.00 H new ATOM 596 N LEU A 566 -4.194 -3.550 3.496 1.00 0.00 N ATOM 597 CA LEU A 566 -5.150 -2.906 4.380 1.00 0.00 C ATOM 598 C LEU A 566 -6.310 -2.350 3.552 1.00 0.00 C ATOM 599 O LEU A 566 -7.451 -2.331 4.010 1.00 0.00 O ATOM 600 CB LEU A 566 -4.455 -1.855 5.248 1.00 0.00 C ATOM 601 CG LEU A 566 -4.427 -2.137 6.751 1.00 0.00 C ATOM 602 CD1 LEU A 566 -3.012 -2.483 7.218 1.00 0.00 C ATOM 603 CD2 LEU A 566 -5.022 -0.969 7.540 1.00 0.00 C ATOM 0 H LEU A 566 -3.297 -3.070 3.416 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.573 -3.631 5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -3.428 -1.747 4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.948 -0.896 5.088 1.00 0.00 H new ATOM 0 HG LEU A 566 -5.052 -3.008 6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -3.020 -2.679 8.290 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.661 -3.370 6.690 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -2.345 -1.647 7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.990 -1.196 8.606 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -4.445 -0.066 7.344 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -6.056 -0.812 7.234 1.00 0.00 H new ATOM 615 N LYS A 567 -5.978 -1.911 2.347 1.00 0.00 N ATOM 616 CA LYS A 567 -6.977 -1.356 1.451 1.00 0.00 C ATOM 617 C LYS A 567 -8.032 -2.422 1.148 1.00 0.00 C ATOM 618 O LYS A 567 -9.230 -2.157 1.233 1.00 0.00 O ATOM 619 CB LYS A 567 -6.313 -0.776 0.201 1.00 0.00 C ATOM 620 CG LYS A 567 -6.497 0.742 0.137 1.00 0.00 C ATOM 621 CD LYS A 567 -7.598 1.120 -0.856 1.00 0.00 C ATOM 622 CE LYS A 567 -8.041 2.571 -0.657 1.00 0.00 C ATOM 623 NZ LYS A 567 -9.446 2.747 -1.086 1.00 0.00 N ATOM 0 H LYS A 567 -5.030 -1.929 1.970 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.493 -0.521 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.250 -1.017 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.742 -1.236 -0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.748 1.123 1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.559 1.213 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.236 0.983 -1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.452 0.455 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -7.937 2.849 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.394 3.237 -1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -9.731 3.737 -0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -9.535 2.502 -2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.061 2.126 -0.523 1.00 0.00 H new ATOM 637 N GLU A 568 -7.548 -3.606 0.800 1.00 0.00 N ATOM 638 CA GLU A 568 -8.435 -4.713 0.483 1.00 0.00 C ATOM 639 C GLU A 568 -9.183 -5.169 1.738 1.00 0.00 C ATOM 640 O GLU A 568 -10.345 -5.563 1.662 1.00 0.00 O ATOM 641 CB GLU A 568 -7.660 -5.873 -0.145 1.00 0.00 C ATOM 642 CG GLU A 568 -6.571 -6.381 0.801 1.00 0.00 C ATOM 643 CD GLU A 568 -6.040 -7.742 0.346 1.00 0.00 C ATOM 644 OE1 GLU A 568 -5.187 -7.742 -0.568 1.00 0.00 O ATOM 645 OE2 GLU A 568 -6.499 -8.752 0.921 1.00 0.00 O ATOM 0 H GLU A 568 -6.554 -3.823 0.731 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.167 -4.370 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -8.346 -6.685 -0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -7.209 -5.548 -1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -5.753 -5.662 0.839 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.971 -6.462 1.812 1.00 0.00 H new ATOM 652 N GLN A 569 -8.485 -5.100 2.862 1.00 0.00 N ATOM 653 CA GLN A 569 -9.069 -5.500 4.131 1.00 0.00 C ATOM 654 C GLN A 569 -10.251 -4.595 4.481 1.00 0.00 C ATOM 655 O GLN A 569 -11.257 -5.059 5.016 1.00 0.00 O ATOM 656 CB GLN A 569 -8.021 -5.488 5.245 1.00 0.00 C ATOM 657 CG GLN A 569 -8.142 -6.734 6.126 1.00 0.00 C ATOM 658 CD GLN A 569 -7.088 -7.777 5.747 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.386 -8.830 5.208 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.844 -7.427 6.059 1.00 0.00 N ATOM 0 H GLN A 569 -7.521 -4.773 2.920 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.436 -6.522 4.033 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.023 -5.442 4.810 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.144 -4.593 5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.024 -6.456 7.173 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -9.138 -7.163 6.020 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.664 -6.530 6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.069 -8.056 5.848 1.00 0.00 H new ATOM 669 N ILE A 570 -10.092 -3.318 4.164 1.00 0.00 N ATOM 670 CA ILE A 570 -11.134 -2.343 4.438 1.00 0.00 C ATOM 671 C ILE A 570 -12.417 -2.757 3.714 1.00 0.00 C ATOM 672 O ILE A 570 -13.510 -2.644 4.267 1.00 0.00 O ATOM 673 CB ILE A 570 -10.655 -0.934 4.085 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.552 -0.474 5.040 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.827 0.050 4.047 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.713 0.641 4.412 1.00 0.00 C ATOM 0 H ILE A 570 -9.257 -2.936 3.720 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.363 -2.319 5.503 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.224 -0.961 3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.996 -0.120 5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.910 -1.318 5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.459 1.044 3.794 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.548 -0.272 3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.309 0.079 5.024 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.936 0.950 5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.251 0.276 3.495 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.353 1.493 4.182 1.00 0.00 H new ATOM 688 N GLN A 571 -12.241 -3.227 2.488 1.00 0.00 N ATOM 689 CA GLN A 571 -13.371 -3.658 1.682 1.00 0.00 C ATOM 690 C GLN A 571 -14.058 -4.861 2.332 1.00 0.00 C ATOM 691 O GLN A 571 -15.285 -4.923 2.389 1.00 0.00 O ATOM 692 CB GLN A 571 -12.933 -3.983 0.253 1.00 0.00 C ATOM 693 CG GLN A 571 -13.063 -2.756 -0.653 1.00 0.00 C ATOM 694 CD GLN A 571 -11.832 -2.604 -1.549 1.00 0.00 C ATOM 695 OE1 GLN A 571 -11.797 -3.058 -2.681 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.829 -1.940 -0.982 1.00 0.00 N ATOM 0 H GLN A 571 -11.333 -3.319 2.033 1.00 0.00 H new ATOM 0 HA GLN A 571 -14.088 -2.839 1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.900 -4.330 0.256 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.541 -4.797 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -13.957 -2.848 -1.270 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.187 -1.861 -0.044 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.925 -1.587 -0.030 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -9.964 -1.784 -1.499 1.00 0.00 H new ATOM 705 N LYS A 572 -13.236 -5.786 2.805 1.00 0.00 N ATOM 706 CA LYS A 572 -13.750 -6.984 3.449 1.00 0.00 C ATOM 707 C LYS A 572 -14.386 -7.891 2.394 1.00 0.00 C ATOM 708 O LYS A 572 -15.606 -8.049 2.360 1.00 0.00 O ATOM 709 CB LYS A 572 -14.695 -6.614 4.593 1.00 0.00 C ATOM 710 CG LYS A 572 -14.006 -6.778 5.949 1.00 0.00 C ATOM 711 CD LYS A 572 -14.131 -8.216 6.457 1.00 0.00 C ATOM 712 CE LYS A 572 -13.610 -8.339 7.890 1.00 0.00 C ATOM 713 NZ LYS A 572 -14.730 -8.556 8.832 1.00 0.00 N ATOM 0 H LYS A 572 -12.219 -5.731 2.756 1.00 0.00 H new ATOM 0 HA LYS A 572 -12.938 -7.548 3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.030 -5.584 4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -15.583 -7.245 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -12.953 -6.510 5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -14.450 -6.093 6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.174 -8.530 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -13.571 -8.886 5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -12.905 -9.168 7.957 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -13.066 -7.435 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -14.359 -8.637 9.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -15.388 -7.752 8.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -15.232 -9.431 8.579 1.00 0.00 H new