USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 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= 0.146 USER MOD Single : A 533 GLN : amide:sc= -2.86! K(o=-2.9!,f=0) USER MOD Single : A 535 HIS : no HD1:sc= -0.689 K(o=-0.69,f=-1.9) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -143:sc= -0.491 (180deg=-2.5!) USER MOD Single : A 543 GLN : amide:sc= -0.166! K(o=-0.17!,f=-0.96) USER MOD Single : A 546 GLN : amide:sc= -3.66 K(o=-3.7,f=-1.3) USER MOD Single : A 548 THR OG1 : rot -16:sc= 0.154 USER MOD Single : A 551 GLN : amide:sc= -2.18! C(o=-2.2!,f=-3.9!) USER MOD Single : A 554 MET CE :methyl 140:sc=-0.00418 (180deg=-2.08) USER MOD Single : A 559 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 561 GLN : amide:sc= -0.577 K(o=-0.58,f=-0.05) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ 165:sc= -2.11! (180deg=-2.54!) USER MOD Single : A 569 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 571 GLN : amide:sc= -0.0813 X(o=-0.081,f=0) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 5.624 -10.268 -6.886 1.00 0.00 N ATOM 19 CA MET A 530 4.692 -9.225 -7.282 1.00 0.00 C ATOM 20 C MET A 530 5.432 -8.024 -7.872 1.00 0.00 C ATOM 21 O MET A 530 6.241 -7.393 -7.193 1.00 0.00 O ATOM 22 CB MET A 530 3.880 -8.777 -6.065 1.00 0.00 C ATOM 23 CG MET A 530 2.421 -9.221 -6.186 1.00 0.00 C ATOM 24 SD MET A 530 2.279 -10.961 -5.817 1.00 0.00 S ATOM 25 CE MET A 530 1.507 -11.535 -7.321 1.00 0.00 C ATOM 0 HA MET A 530 4.027 -9.629 -8.045 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.317 -9.195 -5.158 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.927 -7.692 -5.971 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.799 -8.644 -5.502 1.00 0.00 H new ATOM 0 HG3 MET A 530 2.055 -9.024 -7.193 1.00 0.00 H new ATOM 0 HE1 MET A 530 1.345 -12.611 -7.259 1.00 0.00 H new ATOM 0 HE2 MET A 530 0.550 -11.031 -7.454 1.00 0.00 H new ATOM 0 HE3 MET A 530 2.154 -11.314 -8.170 1.00 0.00 H new ATOM 35 N THR A 531 5.129 -7.743 -9.131 1.00 0.00 N ATOM 36 CA THR A 531 5.755 -6.628 -9.821 1.00 0.00 C ATOM 37 C THR A 531 5.787 -5.393 -8.919 1.00 0.00 C ATOM 38 O THR A 531 5.153 -5.372 -7.865 1.00 0.00 O ATOM 39 CB THR A 531 5.003 -6.402 -11.134 1.00 0.00 C ATOM 40 OG1 THR A 531 3.715 -6.962 -10.897 1.00 0.00 O ATOM 41 CG2 THR A 531 5.568 -7.239 -12.284 1.00 0.00 C ATOM 0 H THR A 531 4.458 -8.269 -9.691 1.00 0.00 H new ATOM 0 HA THR A 531 6.796 -6.845 -10.059 1.00 0.00 H new ATOM 0 HB THR A 531 5.045 -5.346 -11.399 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.160 -6.857 -11.698 1.00 0.00 H new ATOM 0 HG21 THR A 531 4.999 -7.041 -13.192 1.00 0.00 H new ATOM 0 HG22 THR A 531 6.613 -6.976 -12.446 1.00 0.00 H new ATOM 0 HG23 THR A 531 5.495 -8.297 -12.034 1.00 0.00 H new ATOM 49 N PRO A 532 6.553 -4.366 -9.377 1.00 0.00 N ATOM 50 CA PRO A 532 6.676 -3.130 -8.623 1.00 0.00 C ATOM 51 C PRO A 532 5.407 -2.284 -8.746 1.00 0.00 C ATOM 52 O PRO A 532 5.186 -1.372 -7.951 1.00 0.00 O ATOM 53 CB PRO A 532 7.906 -2.443 -9.194 1.00 0.00 C ATOM 54 CG PRO A 532 8.153 -3.087 -10.548 1.00 0.00 C ATOM 55 CD PRO A 532 7.318 -4.355 -10.620 1.00 0.00 C ATOM 0 HA PRO A 532 6.791 -3.299 -7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.742 -1.370 -9.296 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.766 -2.573 -8.537 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.879 -2.403 -11.352 1.00 0.00 H new ATOM 0 HG3 PRO A 532 9.211 -3.319 -10.673 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.661 -4.347 -11.489 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.949 -5.240 -10.705 1.00 0.00 H new ATOM 63 N GLN A 533 4.606 -2.618 -9.747 1.00 0.00 N ATOM 64 CA GLN A 533 3.365 -1.901 -9.984 1.00 0.00 C ATOM 65 C GLN A 533 2.354 -2.210 -8.878 1.00 0.00 C ATOM 66 O GLN A 533 1.636 -1.321 -8.422 1.00 0.00 O ATOM 67 CB GLN A 533 2.791 -2.238 -11.361 1.00 0.00 C ATOM 68 CG GLN A 533 1.361 -1.713 -11.503 1.00 0.00 C ATOM 69 CD GLN A 533 0.380 -2.857 -11.767 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.320 -2.890 -12.766 1.00 0.00 O ATOM 71 NE2 GLN A 533 0.369 -3.790 -10.820 1.00 0.00 N ATOM 0 H GLN A 533 4.793 -3.376 -10.403 1.00 0.00 H new ATOM 0 HA GLN A 533 3.577 -0.832 -9.967 1.00 0.00 H new ATOM 0 HB2 GLN A 533 3.420 -1.803 -12.137 1.00 0.00 H new ATOM 0 HB3 GLN A 533 2.802 -3.318 -11.509 1.00 0.00 H new ATOM 0 HG2 GLN A 533 1.072 -1.184 -10.595 1.00 0.00 H new ATOM 0 HG3 GLN A 533 1.314 -0.993 -12.320 1.00 0.00 H new ATOM 0 HE21 GLN A 533 0.981 -3.701 -10.009 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -0.251 -4.595 -10.905 1.00 0.00 H new ATOM 80 N ASP A 534 2.331 -3.472 -8.478 1.00 0.00 N ATOM 81 CA ASP A 534 1.419 -3.910 -7.434 1.00 0.00 C ATOM 82 C ASP A 534 1.808 -3.244 -6.112 1.00 0.00 C ATOM 83 O ASP A 534 0.942 -2.839 -5.339 1.00 0.00 O ATOM 84 CB ASP A 534 1.492 -5.425 -7.239 1.00 0.00 C ATOM 85 CG ASP A 534 0.312 -6.037 -6.481 1.00 0.00 C ATOM 86 OD1 ASP A 534 -0.813 -5.955 -7.020 1.00 0.00 O ATOM 87 OD2 ASP A 534 0.561 -6.572 -5.379 1.00 0.00 O ATOM 0 H ASP A 534 2.929 -4.206 -8.858 1.00 0.00 H new ATOM 0 HA ASP A 534 0.408 -3.633 -7.731 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.561 -5.899 -8.218 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.411 -5.663 -6.704 1.00 0.00 H new ATOM 92 N HIS A 535 3.112 -3.152 -5.894 1.00 0.00 N ATOM 93 CA HIS A 535 3.626 -2.542 -4.679 1.00 0.00 C ATOM 94 C HIS A 535 3.298 -1.048 -4.676 1.00 0.00 C ATOM 95 O HIS A 535 3.197 -0.432 -3.616 1.00 0.00 O ATOM 96 CB HIS A 535 5.122 -2.821 -4.522 1.00 0.00 C ATOM 97 CG HIS A 535 5.448 -4.263 -4.211 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.508 -5.276 -4.281 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.619 -4.849 -3.831 1.00 0.00 C ATOM 100 CE1 HIS A 535 5.097 -6.417 -3.954 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.405 -6.150 -3.674 1.00 0.00 N ATOM 0 H HIS A 535 3.828 -3.489 -6.538 1.00 0.00 H new ATOM 0 HA HIS A 535 3.140 -2.987 -3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.633 -2.533 -5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.517 -2.190 -3.726 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.561 -4.341 -3.683 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.625 -7.387 -3.916 1.00 0.00 H new ATOM 0 HE2 HIS A 535 7.104 -6.837 -3.391 1.00 0.00 H new ATOM 109 N GLU A 536 3.141 -0.507 -5.876 1.00 0.00 N ATOM 110 CA GLU A 536 2.827 0.904 -6.025 1.00 0.00 C ATOM 111 C GLU A 536 1.319 1.128 -5.901 1.00 0.00 C ATOM 112 O GLU A 536 0.829 2.230 -6.145 1.00 0.00 O ATOM 113 CB GLU A 536 3.354 1.445 -7.356 1.00 0.00 C ATOM 114 CG GLU A 536 4.574 2.342 -7.138 1.00 0.00 C ATOM 115 CD GLU A 536 5.248 2.685 -8.469 1.00 0.00 C ATOM 116 OE1 GLU A 536 6.140 1.906 -8.870 1.00 0.00 O ATOM 117 OE2 GLU A 536 4.855 3.717 -9.055 1.00 0.00 O ATOM 0 H GLU A 536 3.225 -1.020 -6.753 1.00 0.00 H new ATOM 0 HA GLU A 536 3.323 1.453 -5.225 1.00 0.00 H new ATOM 0 HB2 GLU A 536 3.621 0.615 -8.010 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.569 2.009 -7.860 1.00 0.00 H new ATOM 0 HG2 GLU A 536 4.270 3.259 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 536 5.287 1.840 -6.484 1.00 0.00 H new ATOM 124 N LYS A 537 0.624 0.065 -5.522 1.00 0.00 N ATOM 125 CA LYS A 537 -0.819 0.132 -5.363 1.00 0.00 C ATOM 126 C LYS A 537 -1.154 1.018 -4.161 1.00 0.00 C ATOM 127 O LYS A 537 -2.263 1.539 -4.060 1.00 0.00 O ATOM 128 CB LYS A 537 -1.414 -1.274 -5.275 1.00 0.00 C ATOM 129 CG LYS A 537 -1.386 -1.967 -6.640 1.00 0.00 C ATOM 130 CD LYS A 537 -2.784 -2.014 -7.259 1.00 0.00 C ATOM 131 CE LYS A 537 -2.910 -1.011 -8.407 1.00 0.00 C ATOM 132 NZ LYS A 537 -3.060 -1.717 -9.699 1.00 0.00 N ATOM 0 H LYS A 537 1.033 -0.847 -5.320 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.278 0.593 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.853 -1.865 -4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.441 -1.217 -4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.706 -1.437 -7.307 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.999 -2.980 -6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.989 -3.020 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.531 -1.794 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -3.770 -0.363 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.029 -0.370 -8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.144 -1.021 -10.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -2.227 -2.317 -9.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -3.914 -2.310 -9.674 1.00 0.00 H new ATOM 146 N ALA A 538 -0.175 1.160 -3.279 1.00 0.00 N ATOM 147 CA ALA A 538 -0.352 1.973 -2.088 1.00 0.00 C ATOM 148 C ALA A 538 -0.534 3.436 -2.497 1.00 0.00 C ATOM 149 O ALA A 538 -1.258 4.183 -1.840 1.00 0.00 O ATOM 150 CB ALA A 538 0.840 1.773 -1.151 1.00 0.00 C ATOM 0 H ALA A 538 0.744 0.725 -3.366 1.00 0.00 H new ATOM 0 HA ALA A 538 -1.247 1.669 -1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 538 0.707 2.383 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 538 0.907 0.723 -0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 538 1.757 2.070 -1.660 1.00 0.00 H new ATOM 156 N ALA A 539 0.136 3.802 -3.581 1.00 0.00 N ATOM 157 CA ALA A 539 0.057 5.163 -4.085 1.00 0.00 C ATOM 158 C ALA A 539 -1.407 5.522 -4.344 1.00 0.00 C ATOM 159 O ALA A 539 -1.814 6.666 -4.146 1.00 0.00 O ATOM 160 CB ALA A 539 0.921 5.292 -5.341 1.00 0.00 C ATOM 0 H ALA A 539 0.735 3.180 -4.124 1.00 0.00 H new ATOM 0 HA ALA A 539 0.443 5.869 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 539 0.862 6.312 -5.720 1.00 0.00 H new ATOM 0 HB2 ALA A 539 1.956 5.055 -5.096 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.561 4.601 -6.103 1.00 0.00 H new ATOM 166 N LEU A 540 -2.159 4.524 -4.784 1.00 0.00 N ATOM 167 CA LEU A 540 -3.570 4.720 -5.072 1.00 0.00 C ATOM 168 C LEU A 540 -4.295 5.135 -3.791 1.00 0.00 C ATOM 169 O LEU A 540 -5.258 5.900 -3.838 1.00 0.00 O ATOM 170 CB LEU A 540 -4.159 3.475 -5.737 1.00 0.00 C ATOM 171 CG LEU A 540 -5.628 3.179 -5.424 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.487 4.434 -5.588 1.00 0.00 C ATOM 173 CD2 LEU A 540 -6.145 2.015 -6.272 1.00 0.00 C ATOM 0 H LEU A 540 -1.818 3.577 -4.948 1.00 0.00 H new ATOM 0 HA LEU A 540 -3.703 5.529 -5.790 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -4.052 3.579 -6.817 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.564 2.612 -5.439 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.701 2.874 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.526 4.196 -5.360 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -6.134 5.208 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.414 4.793 -6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -7.191 1.825 -6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -6.057 2.267 -7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.556 1.122 -6.062 1.00 0.00 H new ATOM 185 N ILE A 541 -3.806 4.613 -2.676 1.00 0.00 N ATOM 186 CA ILE A 541 -4.395 4.919 -1.384 1.00 0.00 C ATOM 187 C ILE A 541 -3.600 6.044 -0.719 1.00 0.00 C ATOM 188 O ILE A 541 -4.054 6.637 0.259 1.00 0.00 O ATOM 189 CB ILE A 541 -4.503 3.654 -0.530 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.896 3.032 -0.644 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.118 3.939 0.923 1.00 0.00 C ATOM 192 CD1 ILE A 541 -6.152 2.516 -2.061 1.00 0.00 C ATOM 0 H ILE A 541 -3.007 3.979 -2.641 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.416 5.280 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.792 2.922 -0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.991 2.212 0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -6.651 3.772 -0.381 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.203 3.023 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.091 4.301 0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -4.785 4.696 1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -7.149 2.079 -2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -6.080 3.343 -2.768 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -5.410 1.758 -2.312 1.00 0.00 H new ATOM 204 N MET A 542 -2.426 6.304 -1.275 1.00 0.00 N ATOM 205 CA MET A 542 -1.563 7.347 -0.749 1.00 0.00 C ATOM 206 C MET A 542 -2.274 8.702 -0.754 1.00 0.00 C ATOM 207 O MET A 542 -2.148 9.477 0.193 1.00 0.00 O ATOM 208 CB MET A 542 -0.291 7.435 -1.596 1.00 0.00 C ATOM 209 CG MET A 542 0.474 8.727 -1.304 1.00 0.00 C ATOM 210 SD MET A 542 0.283 9.870 -2.661 1.00 0.00 S ATOM 211 CE MET A 542 0.889 8.862 -4.003 1.00 0.00 C ATOM 0 H MET A 542 -2.052 5.810 -2.085 1.00 0.00 H new ATOM 0 HA MET A 542 -1.308 7.095 0.280 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.347 6.576 -1.390 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.551 7.393 -2.654 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.104 9.178 -0.383 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.530 8.507 -1.149 1.00 0.00 H new ATOM 0 HE1 MET A 542 1.446 9.485 -4.703 1.00 0.00 H new ATOM 0 HE2 MET A 542 1.543 8.085 -3.608 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.048 8.400 -4.519 1.00 0.00 H new ATOM 221 N GLN A 543 -3.005 8.946 -1.831 1.00 0.00 N ATOM 222 CA GLN A 543 -3.737 10.194 -1.972 1.00 0.00 C ATOM 223 C GLN A 543 -4.904 10.240 -0.984 1.00 0.00 C ATOM 224 O GLN A 543 -5.208 11.293 -0.425 1.00 0.00 O ATOM 225 CB GLN A 543 -4.227 10.383 -3.409 1.00 0.00 C ATOM 226 CG GLN A 543 -5.082 9.196 -3.857 1.00 0.00 C ATOM 227 CD GLN A 543 -4.681 8.728 -5.257 1.00 0.00 C ATOM 228 OE1 GLN A 543 -5.358 8.978 -6.241 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.544 8.038 -5.292 1.00 0.00 N ATOM 0 H GLN A 543 -3.107 8.301 -2.615 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.060 11.017 -1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.808 11.302 -3.481 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -3.373 10.493 -4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -4.970 8.375 -3.149 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -6.135 9.479 -3.852 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.026 7.864 -4.431 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.190 7.683 -6.180 1.00 0.00 H new ATOM 238 N VAL A 544 -5.526 9.085 -0.798 1.00 0.00 N ATOM 239 CA VAL A 544 -6.653 8.980 0.113 1.00 0.00 C ATOM 240 C VAL A 544 -6.190 9.319 1.531 1.00 0.00 C ATOM 241 O VAL A 544 -6.946 9.893 2.314 1.00 0.00 O ATOM 242 CB VAL A 544 -7.284 7.590 0.007 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.354 7.390 1.082 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.860 7.354 -1.391 1.00 0.00 C ATOM 0 H VAL A 544 -5.271 8.214 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 544 -7.429 9.696 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.499 6.852 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.786 6.394 0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -7.902 7.494 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -9.137 8.139 0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.302 6.359 -1.439 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.625 8.102 -1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -7.063 7.433 -2.131 1.00 0.00 H new ATOM 254 N LEU A 545 -4.950 8.951 1.819 1.00 0.00 N ATOM 255 CA LEU A 545 -4.378 9.209 3.129 1.00 0.00 C ATOM 256 C LEU A 545 -4.099 10.707 3.272 1.00 0.00 C ATOM 257 O LEU A 545 -5.009 11.488 3.545 1.00 0.00 O ATOM 258 CB LEU A 545 -3.147 8.330 3.359 1.00 0.00 C ATOM 259 CG LEU A 545 -3.407 6.971 4.013 1.00 0.00 C ATOM 260 CD1 LEU A 545 -3.609 7.118 5.522 1.00 0.00 C ATOM 261 CD2 LEU A 545 -4.582 6.256 3.343 1.00 0.00 C ATOM 0 H LEU A 545 -4.326 8.476 1.167 1.00 0.00 H new ATOM 0 HA LEU A 545 -5.085 8.939 3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.660 8.162 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -2.442 8.882 3.981 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.525 6.347 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -3.792 6.138 5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -2.715 7.555 5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -4.464 7.767 5.713 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -4.746 5.293 3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -5.480 6.866 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -4.358 6.099 2.288 1.00 0.00 H new ATOM 273 N GLN A 546 -2.837 11.062 3.083 1.00 0.00 N ATOM 274 CA GLN A 546 -2.427 12.452 3.187 1.00 0.00 C ATOM 275 C GLN A 546 -2.156 13.032 1.798 1.00 0.00 C ATOM 276 O GLN A 546 -2.328 14.230 1.576 1.00 0.00 O ATOM 277 CB GLN A 546 -1.200 12.595 4.090 1.00 0.00 C ATOM 278 CG GLN A 546 0.083 12.259 3.328 1.00 0.00 C ATOM 279 CD GLN A 546 0.189 10.755 3.069 1.00 0.00 C ATOM 280 OE1 GLN A 546 0.130 9.938 3.973 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.349 10.437 1.788 1.00 0.00 N ATOM 0 H GLN A 546 -2.085 10.411 2.858 1.00 0.00 H new ATOM 0 HA GLN A 546 -3.241 13.017 3.642 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -1.143 13.614 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -1.299 11.935 4.952 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.099 12.797 2.380 1.00 0.00 H new ATOM 0 HG3 GLN A 546 0.948 12.595 3.899 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.390 11.172 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 546 0.431 9.459 1.512 1.00 0.00 H new ATOM 290 N LEU A 547 -1.736 12.155 0.897 1.00 0.00 N ATOM 291 CA LEU A 547 -1.439 12.565 -0.465 1.00 0.00 C ATOM 292 C LEU A 547 -0.136 13.366 -0.479 1.00 0.00 C ATOM 293 O LEU A 547 -0.139 14.568 -0.215 1.00 0.00 O ATOM 294 CB LEU A 547 -2.628 13.313 -1.070 1.00 0.00 C ATOM 295 CG LEU A 547 -2.529 13.635 -2.563 1.00 0.00 C ATOM 296 CD1 LEU A 547 -2.159 15.103 -2.784 1.00 0.00 C ATOM 297 CD2 LEU A 547 -1.556 12.686 -3.264 1.00 0.00 C ATOM 0 H LEU A 547 -1.594 11.162 1.084 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.284 11.693 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.527 12.719 -0.906 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.759 14.248 -0.525 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.510 13.480 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -2.095 15.305 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -2.922 15.742 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -1.196 15.310 -2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -1.504 12.936 -4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -0.566 12.785 -2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -1.904 11.659 -3.150 1.00 0.00 H new ATOM 309 N THR A 548 0.947 12.669 -0.790 1.00 0.00 N ATOM 310 CA THR A 548 2.254 13.301 -0.843 1.00 0.00 C ATOM 311 C THR A 548 3.214 12.469 -1.696 1.00 0.00 C ATOM 312 O THR A 548 3.967 13.016 -2.501 1.00 0.00 O ATOM 313 CB THR A 548 2.739 13.504 0.594 1.00 0.00 C ATOM 314 OG1 THR A 548 1.823 14.450 1.139 1.00 0.00 O ATOM 315 CG2 THR A 548 4.093 14.214 0.661 1.00 0.00 C ATOM 0 H THR A 548 0.946 11.673 -1.008 1.00 0.00 H new ATOM 0 HA THR A 548 2.202 14.277 -1.325 1.00 0.00 H new ATOM 0 HB THR A 548 2.812 12.537 1.092 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.330 14.884 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 548 4.390 14.333 1.703 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.841 13.621 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 548 4.013 15.195 0.193 1.00 0.00 H new ATOM 323 N ALA A 549 3.157 11.162 -1.491 1.00 0.00 N ATOM 324 CA ALA A 549 4.012 10.250 -2.232 1.00 0.00 C ATOM 325 C ALA A 549 5.348 10.103 -1.501 1.00 0.00 C ATOM 326 O ALA A 549 5.933 9.021 -1.481 1.00 0.00 O ATOM 327 CB ALA A 549 4.183 10.760 -3.664 1.00 0.00 C ATOM 0 H ALA A 549 2.532 10.712 -0.822 1.00 0.00 H new ATOM 0 HA ALA A 549 3.558 9.261 -2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.824 10.076 -4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.208 10.818 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.638 11.750 -3.646 1.00 0.00 H new ATOM 333 N ASP A 550 5.791 11.207 -0.918 1.00 0.00 N ATOM 334 CA ASP A 550 7.048 11.215 -0.188 1.00 0.00 C ATOM 335 C ASP A 550 6.971 10.207 0.961 1.00 0.00 C ATOM 336 O ASP A 550 7.951 9.526 1.260 1.00 0.00 O ATOM 337 CB ASP A 550 7.327 12.595 0.412 1.00 0.00 C ATOM 338 CG ASP A 550 8.800 13.010 0.419 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.648 12.093 0.370 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.044 14.234 0.474 1.00 0.00 O ATOM 0 H ASP A 550 5.302 12.102 -0.936 1.00 0.00 H new ATOM 0 HA ASP A 550 7.845 10.957 -0.885 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.758 13.339 -0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.955 12.611 1.437 1.00 0.00 H new ATOM 345 N GLN A 551 5.798 10.144 1.573 1.00 0.00 N ATOM 346 CA GLN A 551 5.581 9.230 2.682 1.00 0.00 C ATOM 347 C GLN A 551 5.725 7.781 2.212 1.00 0.00 C ATOM 348 O GLN A 551 6.305 6.953 2.912 1.00 0.00 O ATOM 349 CB GLN A 551 4.213 9.465 3.326 1.00 0.00 C ATOM 350 CG GLN A 551 3.870 10.956 3.356 1.00 0.00 C ATOM 351 CD GLN A 551 3.439 11.391 4.759 1.00 0.00 C ATOM 352 OE1 GLN A 551 3.484 10.632 5.713 1.00 0.00 O ATOM 353 NE2 GLN A 551 3.021 12.651 4.829 1.00 0.00 N ATOM 0 H GLN A 551 4.988 10.711 1.322 1.00 0.00 H new ATOM 0 HA GLN A 551 6.340 9.422 3.440 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.448 8.923 2.770 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.212 9.067 4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 551 4.736 11.538 3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 551 3.070 11.163 2.645 1.00 0.00 H new ATOM 0 HE21 GLN A 551 3.009 13.232 3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.712 13.037 5.721 1.00 0.00 H new ATOM 362 N ILE A 552 5.186 7.520 1.030 1.00 0.00 N ATOM 363 CA ILE A 552 5.247 6.186 0.459 1.00 0.00 C ATOM 364 C ILE A 552 6.654 5.932 -0.086 1.00 0.00 C ATOM 365 O ILE A 552 7.106 4.790 -0.140 1.00 0.00 O ATOM 366 CB ILE A 552 4.141 5.998 -0.582 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.759 6.053 0.071 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.349 4.706 -1.375 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.115 4.666 0.111 1.00 0.00 C ATOM 0 H ILE A 552 4.705 8.210 0.453 1.00 0.00 H new ATOM 0 HA ILE A 552 5.062 5.435 1.227 1.00 0.00 H new ATOM 0 HB ILE A 552 4.195 6.824 -1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.847 6.446 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 552 2.118 6.739 -0.483 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.550 4.596 -2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.310 4.745 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.336 3.855 -0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.134 4.734 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.006 4.286 -0.905 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.746 3.988 0.686 1.00 0.00 H new ATOM 381 N ALA A 553 7.307 7.017 -0.476 1.00 0.00 N ATOM 382 CA ALA A 553 8.654 6.927 -1.014 1.00 0.00 C ATOM 383 C ALA A 553 9.607 6.452 0.084 1.00 0.00 C ATOM 384 O ALA A 553 10.508 5.655 -0.173 1.00 0.00 O ATOM 385 CB ALA A 553 9.063 8.282 -1.596 1.00 0.00 C ATOM 0 H ALA A 553 6.928 7.963 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 553 8.696 6.199 -1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 553 10.073 8.215 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.372 8.560 -2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 553 9.035 9.038 -0.812 1.00 0.00 H new ATOM 391 N MET A 554 9.376 6.962 1.285 1.00 0.00 N ATOM 392 CA MET A 554 10.203 6.600 2.423 1.00 0.00 C ATOM 393 C MET A 554 9.838 5.209 2.946 1.00 0.00 C ATOM 394 O MET A 554 10.556 4.643 3.769 1.00 0.00 O ATOM 395 CB MET A 554 10.016 7.630 3.539 1.00 0.00 C ATOM 396 CG MET A 554 8.573 7.631 4.047 1.00 0.00 C ATOM 397 SD MET A 554 8.522 8.197 5.739 1.00 0.00 S ATOM 398 CE MET A 554 9.029 6.706 6.581 1.00 0.00 C ATOM 0 H MET A 554 8.628 7.623 1.494 1.00 0.00 H new ATOM 0 HA MET A 554 11.244 6.585 2.101 1.00 0.00 H new ATOM 0 HB2 MET A 554 10.695 7.407 4.362 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.276 8.622 3.171 1.00 0.00 H new ATOM 0 HG2 MET A 554 7.958 8.277 3.420 1.00 0.00 H new ATOM 0 HG3 MET A 554 8.154 6.627 3.978 1.00 0.00 H new ATOM 0 HE1 MET A 554 9.701 6.961 7.400 1.00 0.00 H new ATOM 0 HE2 MET A 554 8.151 6.196 6.977 1.00 0.00 H new ATOM 0 HE3 MET A 554 9.545 6.050 5.880 1.00 0.00 H new ATOM 408 N LEU A 555 8.723 4.698 2.445 1.00 0.00 N ATOM 409 CA LEU A 555 8.254 3.384 2.851 1.00 0.00 C ATOM 410 C LEU A 555 8.960 2.314 2.016 1.00 0.00 C ATOM 411 O LEU A 555 9.212 2.515 0.829 1.00 0.00 O ATOM 412 CB LEU A 555 6.727 3.313 2.778 1.00 0.00 C ATOM 413 CG LEU A 555 5.969 3.951 3.944 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.797 3.071 4.382 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.914 4.267 5.105 1.00 0.00 C ATOM 0 H LEU A 555 8.131 5.170 1.762 1.00 0.00 H new ATOM 0 HA LEU A 555 8.509 3.195 3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.405 3.794 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.435 2.265 2.711 1.00 0.00 H new ATOM 0 HG LEU A 555 5.551 4.898 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.275 3.547 5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.108 2.940 3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 555 5.171 2.098 4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.350 4.720 5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.382 3.346 5.454 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.685 4.960 4.768 1.00 0.00 H new ATOM 427 N PRO A 556 9.267 1.171 2.686 1.00 0.00 N ATOM 428 CA PRO A 556 9.939 0.070 2.018 1.00 0.00 C ATOM 429 C PRO A 556 8.975 -0.686 1.101 1.00 0.00 C ATOM 430 O PRO A 556 7.776 -0.410 1.092 1.00 0.00 O ATOM 431 CB PRO A 556 10.491 -0.793 3.140 1.00 0.00 C ATOM 432 CG PRO A 556 9.716 -0.401 4.387 1.00 0.00 C ATOM 433 CD PRO A 556 8.984 0.898 4.092 1.00 0.00 C ATOM 0 HA PRO A 556 10.741 0.404 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.363 -1.852 2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.559 -0.623 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.009 -1.184 4.659 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.392 -0.275 5.233 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.913 0.798 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.338 1.706 4.732 1.00 0.00 H new ATOM 441 N PRO A 557 9.549 -1.649 0.332 1.00 0.00 N ATOM 442 CA PRO A 557 8.754 -2.447 -0.586 1.00 0.00 C ATOM 443 C PRO A 557 7.929 -3.492 0.168 1.00 0.00 C ATOM 444 O PRO A 557 6.803 -3.797 -0.221 1.00 0.00 O ATOM 445 CB PRO A 557 9.759 -3.063 -1.545 1.00 0.00 C ATOM 446 CG PRO A 557 11.109 -2.965 -0.852 1.00 0.00 C ATOM 447 CD PRO A 557 10.965 -2.004 0.316 1.00 0.00 C ATOM 0 HA PRO A 557 8.018 -1.854 -1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.506 -4.101 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.768 -2.531 -2.496 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.430 -3.946 -0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.870 -2.610 -1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.266 -2.472 1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.593 -1.123 0.183 1.00 0.00 H new ATOM 455 N GLU A 558 8.522 -4.010 1.233 1.00 0.00 N ATOM 456 CA GLU A 558 7.856 -5.014 2.045 1.00 0.00 C ATOM 457 C GLU A 558 6.749 -4.371 2.884 1.00 0.00 C ATOM 458 O GLU A 558 6.045 -5.058 3.621 1.00 0.00 O ATOM 459 CB GLU A 558 8.858 -5.753 2.935 1.00 0.00 C ATOM 460 CG GLU A 558 8.242 -7.028 3.513 1.00 0.00 C ATOM 461 CD GLU A 558 8.612 -7.196 4.989 1.00 0.00 C ATOM 462 OE1 GLU A 558 7.864 -6.648 5.827 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.635 -7.867 5.244 1.00 0.00 O ATOM 0 H GLU A 558 9.456 -3.754 1.553 1.00 0.00 H new ATOM 0 HA GLU A 558 7.401 -5.747 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.747 -6.004 2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.180 -5.100 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 558 7.158 -6.992 3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 558 8.589 -7.893 2.947 1.00 0.00 H new ATOM 470 N GLN A 559 6.631 -3.059 2.742 1.00 0.00 N ATOM 471 CA GLN A 559 5.622 -2.315 3.477 1.00 0.00 C ATOM 472 C GLN A 559 4.685 -1.592 2.508 1.00 0.00 C ATOM 473 O GLN A 559 3.481 -1.510 2.748 1.00 0.00 O ATOM 474 CB GLN A 559 6.270 -1.329 4.452 1.00 0.00 C ATOM 475 CG GLN A 559 6.611 -2.012 5.777 1.00 0.00 C ATOM 476 CD GLN A 559 6.029 -1.236 6.960 1.00 0.00 C ATOM 477 OE1 GLN A 559 6.585 -0.254 7.425 1.00 0.00 O ATOM 478 NE2 GLN A 559 4.883 -1.729 7.420 1.00 0.00 N ATOM 0 H GLN A 559 7.217 -2.492 2.129 1.00 0.00 H new ATOM 0 HA GLN A 559 5.033 -3.021 4.063 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.176 -0.916 4.008 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.594 -0.494 4.633 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.220 -3.029 5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.693 -2.087 5.884 1.00 0.00 H new ATOM 0 HE21 GLN A 559 4.472 -2.554 6.984 1.00 0.00 H new ATOM 0 HE22 GLN A 559 4.415 -1.282 8.208 1.00 0.00 H new ATOM 487 N ARG A 560 5.272 -1.087 1.433 1.00 0.00 N ATOM 488 CA ARG A 560 4.504 -0.374 0.426 1.00 0.00 C ATOM 489 C ARG A 560 3.244 -1.162 0.063 1.00 0.00 C ATOM 490 O ARG A 560 2.133 -0.645 0.164 1.00 0.00 O ATOM 491 CB ARG A 560 5.334 -0.141 -0.837 1.00 0.00 C ATOM 492 CG ARG A 560 5.077 1.253 -1.413 1.00 0.00 C ATOM 493 CD ARG A 560 6.392 1.996 -1.657 1.00 0.00 C ATOM 494 NE ARG A 560 7.412 1.061 -2.182 1.00 0.00 N ATOM 495 CZ ARG A 560 8.686 1.399 -2.426 1.00 0.00 C ATOM 496 NH1 ARG A 560 9.104 2.650 -2.193 1.00 0.00 N ATOM 497 NH2 ARG A 560 9.542 0.484 -2.902 1.00 0.00 N ATOM 0 H ARG A 560 6.271 -1.157 1.237 1.00 0.00 H new ATOM 0 HA ARG A 560 4.224 0.592 0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.393 -0.253 -0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 560 5.088 -0.897 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.524 1.168 -2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.454 1.825 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 560 6.234 2.809 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.743 2.446 -0.728 1.00 0.00 H new ATOM 0 HE ARG A 560 7.128 0.100 -2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 560 8.453 3.346 -1.830 1.00 0.00 H new ATOM 0 HH12 ARG A 560 10.074 2.907 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 560 9.224 -0.469 -3.078 1.00 0.00 H new ATOM 0 HH22 ARG A 560 10.512 0.741 -3.088 1.00 0.00 H new ATOM 511 N GLN A 561 3.460 -2.401 -0.354 1.00 0.00 N ATOM 512 CA GLN A 561 2.355 -3.266 -0.733 1.00 0.00 C ATOM 513 C GLN A 561 1.444 -3.522 0.469 1.00 0.00 C ATOM 514 O GLN A 561 0.266 -3.835 0.304 1.00 0.00 O ATOM 515 CB GLN A 561 2.867 -4.582 -1.323 1.00 0.00 C ATOM 516 CG GLN A 561 1.795 -5.249 -2.187 1.00 0.00 C ATOM 517 CD GLN A 561 1.538 -6.686 -1.729 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.823 -7.647 -2.425 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.983 -6.779 -0.524 1.00 0.00 N ATOM 0 H GLN A 561 4.383 -2.827 -0.438 1.00 0.00 H new ATOM 0 HA GLN A 561 1.773 -2.762 -1.504 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.757 -4.394 -1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 561 3.161 -5.255 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.870 -4.675 -2.133 1.00 0.00 H new ATOM 0 HG3 GLN A 561 2.110 -5.247 -3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.770 -5.934 0.006 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.770 -7.695 -0.130 1.00 0.00 H new ATOM 528 N SER A 562 2.024 -3.378 1.652 1.00 0.00 N ATOM 529 CA SER A 562 1.279 -3.589 2.881 1.00 0.00 C ATOM 530 C SER A 562 -0.069 -2.869 2.807 1.00 0.00 C ATOM 531 O SER A 562 -1.065 -3.352 3.343 1.00 0.00 O ATOM 532 CB SER A 562 2.072 -3.105 4.097 1.00 0.00 C ATOM 533 OG SER A 562 1.653 -3.747 5.298 1.00 0.00 O ATOM 0 H SER A 562 3.001 -3.118 1.785 1.00 0.00 H new ATOM 0 HA SER A 562 1.107 -4.659 2.996 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.133 -3.294 3.936 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.953 -2.027 4.202 1.00 0.00 H new ATOM 0 HG SER A 562 2.184 -3.412 6.050 1.00 0.00 H new ATOM 539 N ILE A 563 -0.057 -1.726 2.137 1.00 0.00 N ATOM 540 CA ILE A 563 -1.266 -0.934 1.985 1.00 0.00 C ATOM 541 C ILE A 563 -2.299 -1.736 1.191 1.00 0.00 C ATOM 542 O ILE A 563 -3.497 -1.650 1.459 1.00 0.00 O ATOM 543 CB ILE A 563 -0.941 0.429 1.371 1.00 0.00 C ATOM 544 CG1 ILE A 563 0.041 1.206 2.249 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.218 1.224 1.095 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.540 1.440 3.645 1.00 0.00 C ATOM 0 H ILE A 563 0.771 -1.329 1.693 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.707 -0.721 2.959 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.452 0.264 0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 563 0.978 0.655 2.329 1.00 0.00 H new ATOM 0 HG13 ILE A 563 0.273 2.163 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.959 2.189 0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.849 0.669 0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.758 1.381 2.029 1.00 0.00 H new ATOM 0 HD11 ILE A 563 0.178 1.994 4.250 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -1.464 2.012 3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -0.748 0.480 4.118 1.00 0.00 H new ATOM 558 N LEU A 564 -1.798 -2.499 0.230 1.00 0.00 N ATOM 559 CA LEU A 564 -2.662 -3.316 -0.604 1.00 0.00 C ATOM 560 C LEU A 564 -3.394 -4.336 0.271 1.00 0.00 C ATOM 561 O LEU A 564 -4.573 -4.611 0.056 1.00 0.00 O ATOM 562 CB LEU A 564 -1.864 -3.946 -1.747 1.00 0.00 C ATOM 563 CG LEU A 564 -2.561 -5.073 -2.511 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.127 -5.093 -3.978 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.333 -6.423 -1.827 1.00 0.00 C ATOM 0 H LEU A 564 -0.804 -2.568 0.011 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.424 -2.700 -1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.602 -3.161 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -0.930 -4.333 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 564 -3.634 -4.882 -2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -2.638 -5.904 -4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.384 -4.143 -4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.049 -5.246 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -2.839 -7.207 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.265 -6.636 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -2.733 -6.389 -0.813 1.00 0.00 H new ATOM 577 N ILE A 565 -2.663 -4.868 1.239 1.00 0.00 N ATOM 578 CA ILE A 565 -3.228 -5.852 2.148 1.00 0.00 C ATOM 579 C ILE A 565 -4.267 -5.175 3.044 1.00 0.00 C ATOM 580 O ILE A 565 -5.384 -5.669 3.187 1.00 0.00 O ATOM 581 CB ILE A 565 -2.118 -6.564 2.924 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.181 -7.315 1.975 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.702 -7.482 3.999 1.00 0.00 C ATOM 584 CD1 ILE A 565 0.236 -7.389 2.548 1.00 0.00 C ATOM 0 H ILE A 565 -1.685 -4.637 1.414 1.00 0.00 H new ATOM 0 HA ILE A 565 -3.747 -6.632 1.590 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.521 -5.809 3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -1.561 -8.322 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.160 -6.814 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -1.892 -7.976 4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.294 -6.892 4.699 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.337 -8.233 3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.881 -7.928 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.622 -6.380 2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 565 0.215 -7.912 3.504 1.00 0.00 H new ATOM 596 N LEU A 566 -3.862 -4.054 3.624 1.00 0.00 N ATOM 597 CA LEU A 566 -4.744 -3.305 4.502 1.00 0.00 C ATOM 598 C LEU A 566 -5.875 -2.689 3.676 1.00 0.00 C ATOM 599 O LEU A 566 -6.975 -2.476 4.184 1.00 0.00 O ATOM 600 CB LEU A 566 -3.948 -2.281 5.314 1.00 0.00 C ATOM 601 CG LEU A 566 -4.000 -2.445 6.834 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.627 -2.191 7.460 1.00 0.00 C ATOM 603 CD2 LEU A 566 -5.083 -1.554 7.446 1.00 0.00 C ATOM 0 H LEU A 566 -2.935 -3.647 3.503 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.207 -3.968 5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.906 -2.328 4.999 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.313 -1.285 5.063 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.270 -3.477 7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.692 -2.314 8.541 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -1.906 -2.902 7.056 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -2.304 -1.176 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -5.098 -1.690 8.527 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -4.869 -0.510 7.215 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -6.054 -1.826 7.032 1.00 0.00 H new ATOM 615 N LYS A 567 -5.566 -2.419 2.416 1.00 0.00 N ATOM 616 CA LYS A 567 -6.543 -1.832 1.515 1.00 0.00 C ATOM 617 C LYS A 567 -7.794 -2.713 1.481 1.00 0.00 C ATOM 618 O LYS A 567 -8.915 -2.206 1.487 1.00 0.00 O ATOM 619 CB LYS A 567 -5.924 -1.591 0.137 1.00 0.00 C ATOM 620 CG LYS A 567 -5.545 -0.119 -0.044 1.00 0.00 C ATOM 621 CD LYS A 567 -4.264 0.020 -0.869 1.00 0.00 C ATOM 622 CE LYS A 567 -4.555 -0.127 -2.363 1.00 0.00 C ATOM 623 NZ LYS A 567 -4.463 -1.547 -2.772 1.00 0.00 N ATOM 0 H LYS A 567 -4.653 -2.596 1.998 1.00 0.00 H new ATOM 0 HA LYS A 567 -6.853 -0.851 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.039 -2.216 0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.630 -1.887 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.359 0.412 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.406 0.347 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -3.808 0.991 -0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -3.544 -0.737 -0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -5.550 0.258 -2.585 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -3.847 0.470 -2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -4.902 -1.668 -3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -3.464 -1.830 -2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -4.958 -2.141 -2.077 1.00 0.00 H new ATOM 637 N GLU A 568 -7.560 -4.017 1.447 1.00 0.00 N ATOM 638 CA GLU A 568 -8.653 -4.972 1.413 1.00 0.00 C ATOM 639 C GLU A 568 -9.497 -4.859 2.684 1.00 0.00 C ATOM 640 O GLU A 568 -10.721 -4.976 2.633 1.00 0.00 O ATOM 641 CB GLU A 568 -8.130 -6.398 1.227 1.00 0.00 C ATOM 642 CG GLU A 568 -7.964 -6.733 -0.257 1.00 0.00 C ATOM 643 CD GLU A 568 -9.322 -6.789 -0.961 1.00 0.00 C ATOM 644 OE1 GLU A 568 -10.180 -7.558 -0.477 1.00 0.00 O ATOM 645 OE2 GLU A 568 -9.470 -6.062 -1.966 1.00 0.00 O ATOM 0 H GLU A 568 -6.629 -4.434 1.442 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.287 -4.738 0.558 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -7.173 -6.507 1.737 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -8.820 -7.105 1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.333 -5.983 -0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -7.456 -7.691 -0.363 1.00 0.00 H new ATOM 652 N GLN A 569 -8.810 -4.634 3.794 1.00 0.00 N ATOM 653 CA GLN A 569 -9.481 -4.504 5.076 1.00 0.00 C ATOM 654 C GLN A 569 -10.349 -3.244 5.096 1.00 0.00 C ATOM 655 O GLN A 569 -11.453 -3.254 5.639 1.00 0.00 O ATOM 656 CB GLN A 569 -8.471 -4.491 6.225 1.00 0.00 C ATOM 657 CG GLN A 569 -7.879 -5.884 6.450 1.00 0.00 C ATOM 658 CD GLN A 569 -6.549 -5.800 7.202 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.353 -4.971 8.076 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.651 -6.701 6.815 1.00 0.00 N ATOM 0 H GLN A 569 -7.795 -4.538 3.832 1.00 0.00 H new ATOM 0 HA GLN A 569 -10.128 -5.370 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.672 -3.784 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.957 -4.147 7.138 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.583 -6.495 7.016 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.728 -6.378 5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.881 -7.366 6.077 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.732 -6.727 7.256 1.00 0.00 H new ATOM 669 N ILE A 570 -9.818 -2.189 4.496 1.00 0.00 N ATOM 670 CA ILE A 570 -10.530 -0.923 4.438 1.00 0.00 C ATOM 671 C ILE A 570 -11.795 -1.094 3.594 1.00 0.00 C ATOM 672 O ILE A 570 -12.855 -0.579 3.947 1.00 0.00 O ATOM 673 CB ILE A 570 -9.605 0.190 3.941 1.00 0.00 C ATOM 674 CG1 ILE A 570 -8.397 0.351 4.866 1.00 0.00 C ATOM 675 CG2 ILE A 570 -10.372 1.502 3.766 1.00 0.00 C ATOM 676 CD1 ILE A 570 -7.304 1.189 4.198 1.00 0.00 C ATOM 0 H ILE A 570 -8.903 -2.185 4.046 1.00 0.00 H new ATOM 0 HA ILE A 570 -10.849 -0.619 5.435 1.00 0.00 H new ATOM 0 HB ILE A 570 -9.224 -0.094 2.960 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -8.707 0.826 5.796 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.000 -0.630 5.126 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -9.692 2.277 3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -11.172 1.362 3.039 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -10.800 1.804 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -6.456 1.289 4.876 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -6.979 0.698 3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -7.697 2.178 3.961 1.00 0.00 H new ATOM 688 N GLN A 571 -11.642 -1.819 2.495 1.00 0.00 N ATOM 689 CA GLN A 571 -12.759 -2.063 1.599 1.00 0.00 C ATOM 690 C GLN A 571 -13.822 -2.915 2.295 1.00 0.00 C ATOM 691 O GLN A 571 -15.016 -2.637 2.184 1.00 0.00 O ATOM 692 CB GLN A 571 -12.287 -2.728 0.304 1.00 0.00 C ATOM 693 CG GLN A 571 -11.981 -1.681 -0.770 1.00 0.00 C ATOM 694 CD GLN A 571 -10.496 -1.691 -1.139 1.00 0.00 C ATOM 695 OE1 GLN A 571 -9.992 -2.609 -1.764 1.00 0.00 O ATOM 696 NE2 GLN A 571 -9.827 -0.622 -0.717 1.00 0.00 N ATOM 0 H GLN A 571 -10.762 -2.245 2.205 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.205 -1.104 1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.396 -3.324 0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.054 -3.412 -0.058 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -12.581 -1.880 -1.658 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -12.263 -0.692 -0.409 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.311 0.111 -0.198 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -8.830 -0.535 -0.912 1.00 0.00 H new ATOM 705 N LYS A 572 -13.352 -3.934 2.998 1.00 0.00 N ATOM 706 CA LYS A 572 -14.247 -4.828 3.713 1.00 0.00 C ATOM 707 C LYS A 572 -15.094 -5.608 2.705 1.00 0.00 C ATOM 708 O LYS A 572 -16.232 -5.234 2.424 1.00 0.00 O ATOM 709 CB LYS A 572 -15.074 -4.050 4.739 1.00 0.00 C ATOM 710 CG LYS A 572 -14.552 -4.288 6.157 1.00 0.00 C ATOM 711 CD LYS A 572 -15.291 -3.409 7.168 1.00 0.00 C ATOM 712 CE LYS A 572 -14.713 -3.585 8.573 1.00 0.00 C ATOM 713 NZ LYS A 572 -13.788 -2.476 8.896 1.00 0.00 N ATOM 0 H LYS A 572 -12.362 -4.161 3.088 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.677 -5.560 4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.038 -2.985 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.119 -4.355 4.676 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -14.677 -5.338 6.423 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.484 -4.074 6.196 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.217 -2.363 6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.350 -3.665 7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -15.521 -3.617 9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -14.186 -4.537 8.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -13.405 -2.611 9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -13.007 -2.464 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -14.301 -1.572 8.853 1.00 0.00 H new