USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 5 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= -2.98! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0581 USER MOD Single : A 12 GLN : amide:sc= -1.55 K(o=-1.6,f=-4.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.179 (180deg=-0.756) USER MOD Single : A 20 THR OG1 : rot 94:sc= 0.306 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0597 USER MOD Single : A 25 THR OG1 : rot 160:sc= -0.599 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 70:sc= 1.22 USER MOD Single : A 29 SER OG : rot 148:sc= 1.05 USER MOD Single : A 30 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.52) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -150:sc= -0.919 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.577 X(o=-0.58,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.140 14.404 -1.991 1.00 0.00 N ATOM 2 CA ALA A 1 10.050 13.295 -2.377 1.00 0.00 C ATOM 3 C ALA A 1 11.506 13.665 -2.115 1.00 0.00 C ATOM 4 O ALA A 1 12.081 14.497 -2.816 1.00 0.00 O ATOM 5 CB ALA A 1 9.853 12.937 -3.842 1.00 0.00 C ATOM 0 H1 ALA A 1 8.155 14.127 -2.179 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.254 14.610 -0.978 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.373 15.253 -2.545 1.00 0.00 H new ATOM 0 HA ALA A 1 9.805 12.427 -1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.526 12.123 -4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.822 12.624 -4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.070 13.807 -4.462 1.00 0.00 H new ATOM 13 N MET A 2 12.096 13.041 -1.101 1.00 0.00 N ATOM 14 CA MET A 2 13.486 13.305 -0.746 1.00 0.00 C ATOM 15 C MET A 2 14.417 12.290 -1.402 1.00 0.00 C ATOM 16 O MET A 2 15.561 12.604 -1.732 1.00 0.00 O ATOM 17 CB MET A 2 13.662 13.269 0.773 1.00 0.00 C ATOM 18 CG MET A 2 14.996 13.826 1.244 1.00 0.00 C ATOM 19 SD MET A 2 14.937 14.424 2.944 1.00 0.00 S ATOM 20 CE MET A 2 16.064 15.813 2.854 1.00 0.00 C ATOM 0 H MET A 2 11.634 12.349 -0.511 1.00 0.00 H new ATOM 0 HA MET A 2 13.746 14.299 -1.111 1.00 0.00 H new ATOM 0 HB2 MET A 2 12.856 13.837 1.237 1.00 0.00 H new ATOM 0 HB3 MET A 2 13.566 12.239 1.117 1.00 0.00 H new ATOM 0 HG2 MET A 2 15.758 13.051 1.162 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.298 14.641 0.586 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.134 16.289 3.832 1.00 0.00 H new ATOM 0 HE2 MET A 2 17.050 15.462 2.550 1.00 0.00 H new ATOM 0 HE3 MET A 2 15.695 16.535 2.125 1.00 0.00 H new ATOM 30 N ASP A 3 13.920 11.072 -1.587 1.00 0.00 N ATOM 31 CA ASP A 3 14.707 10.010 -2.203 1.00 0.00 C ATOM 32 C ASP A 3 13.812 8.861 -2.656 1.00 0.00 C ATOM 33 O ASP A 3 14.188 7.693 -2.560 1.00 0.00 O ATOM 34 CB ASP A 3 15.762 9.494 -1.222 1.00 0.00 C ATOM 35 CG ASP A 3 15.147 8.900 0.029 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.438 7.724 0.333 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.374 9.611 0.706 1.00 0.00 O ATOM 0 H ASP A 3 12.975 10.795 -1.319 1.00 0.00 H new ATOM 0 HA ASP A 3 15.206 10.424 -3.079 1.00 0.00 H new ATOM 0 HB2 ASP A 3 16.375 8.740 -1.716 1.00 0.00 H new ATOM 0 HB3 ASP A 3 16.426 10.312 -0.944 1.00 0.00 H new ATOM 42 N CYS A 4 12.626 9.202 -3.151 1.00 0.00 N ATOM 43 CA CYS A 4 11.676 8.199 -3.619 1.00 0.00 C ATOM 44 C CYS A 4 11.256 7.274 -2.482 1.00 0.00 C ATOM 45 O CYS A 4 12.011 7.058 -1.533 1.00 0.00 O ATOM 46 CB CYS A 4 12.286 7.380 -4.759 1.00 0.00 C ATOM 47 SG CYS A 4 11.062 6.705 -5.928 1.00 0.00 S ATOM 0 H CYS A 4 12.300 10.165 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 4 10.791 8.718 -3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.989 8.008 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.859 6.556 -4.334 1.00 0.00 H new ATOM 52 N THR A 5 10.048 6.730 -2.583 1.00 0.00 N ATOM 53 CA THR A 5 9.528 5.828 -1.562 1.00 0.00 C ATOM 54 C THR A 5 9.650 4.374 -2.007 1.00 0.00 C ATOM 55 O THR A 5 9.751 4.086 -3.200 1.00 0.00 O ATOM 56 CB THR A 5 8.066 6.159 -1.257 1.00 0.00 C ATOM 57 OG1 THR A 5 7.810 7.537 -1.462 1.00 0.00 O ATOM 58 CG2 THR A 5 7.660 5.823 0.162 1.00 0.00 C ATOM 0 H THR A 5 9.411 6.898 -3.361 1.00 0.00 H new ATOM 0 HA THR A 5 10.121 5.963 -0.657 1.00 0.00 H new ATOM 0 HB THR A 5 7.482 5.543 -1.941 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.870 7.728 -1.263 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.612 6.082 0.312 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.798 4.756 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.277 6.388 0.861 1.00 0.00 H new ATOM 66 N THR A 6 9.639 3.462 -1.041 1.00 0.00 N ATOM 67 CA THR A 6 9.748 2.038 -1.333 1.00 0.00 C ATOM 68 C THR A 6 8.953 1.213 -0.326 1.00 0.00 C ATOM 69 O THR A 6 8.998 1.472 0.877 1.00 0.00 O ATOM 70 CB THR A 6 11.215 1.604 -1.320 1.00 0.00 C ATOM 71 OG1 THR A 6 12.067 2.710 -1.561 1.00 0.00 O ATOM 72 CG2 THR A 6 11.534 0.544 -2.352 1.00 0.00 C ATOM 0 H THR A 6 9.556 3.684 -0.049 1.00 0.00 H new ATOM 0 HA THR A 6 9.333 1.864 -2.326 1.00 0.00 H new ATOM 0 HB THR A 6 11.384 1.185 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 6 13.001 2.413 -1.547 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.590 0.281 -2.289 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.928 -0.342 -2.163 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.314 0.928 -3.348 1.00 0.00 H new ATOM 80 N GLY A 7 8.225 0.219 -0.826 1.00 0.00 N ATOM 81 CA GLY A 7 7.431 -0.628 0.044 1.00 0.00 C ATOM 82 C GLY A 7 6.521 -1.564 -0.730 1.00 0.00 C ATOM 83 O GLY A 7 6.733 -1.793 -1.921 1.00 0.00 O ATOM 0 H GLY A 7 8.171 -0.014 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.095 -1.214 0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.828 -0.003 0.703 1.00 0.00 H new ATOM 87 N PRO A 8 5.490 -2.124 -0.076 1.00 0.00 N ATOM 88 CA PRO A 8 4.548 -3.043 -0.724 1.00 0.00 C ATOM 89 C PRO A 8 3.647 -2.334 -1.729 1.00 0.00 C ATOM 90 O PRO A 8 3.219 -2.926 -2.720 1.00 0.00 O ATOM 91 CB PRO A 8 3.722 -3.588 0.443 1.00 0.00 C ATOM 92 CG PRO A 8 3.801 -2.531 1.489 1.00 0.00 C ATOM 93 CD PRO A 8 5.161 -1.907 1.346 1.00 0.00 C ATOM 0 HA PRO A 8 5.061 -3.815 -1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.690 -3.774 0.145 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.124 -4.534 0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.015 -1.788 1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.670 -2.956 2.484 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.145 -0.846 1.597 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.891 -2.379 2.004 1.00 0.00 H new ATOM 101 N CYS A 9 3.362 -1.062 -1.467 1.00 0.00 N ATOM 102 CA CYS A 9 2.511 -0.272 -2.349 1.00 0.00 C ATOM 103 C CYS A 9 3.350 0.587 -3.289 1.00 0.00 C ATOM 104 O CYS A 9 2.982 1.717 -3.608 1.00 0.00 O ATOM 105 CB CYS A 9 1.574 0.615 -1.528 1.00 0.00 C ATOM 106 SG CYS A 9 -0.092 0.801 -2.243 1.00 0.00 S ATOM 0 H CYS A 9 3.708 -0.557 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 9 1.915 -0.960 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.483 0.198 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.025 1.602 -1.423 1.00 0.00 H new ATOM 111 N CYS A 10 4.481 0.043 -3.728 1.00 0.00 N ATOM 112 CA CYS A 10 5.373 0.760 -4.632 1.00 0.00 C ATOM 113 C CYS A 10 5.400 0.101 -6.007 1.00 0.00 C ATOM 114 O CYS A 10 4.993 -1.050 -6.163 1.00 0.00 O ATOM 115 CB CYS A 10 6.787 0.812 -4.050 1.00 0.00 C ATOM 116 SG CYS A 10 7.651 2.391 -4.333 1.00 0.00 S ATOM 0 H CYS A 10 4.801 -0.891 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 10 4.996 1.776 -4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.734 0.627 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.377 0.005 -4.484 1.00 0.00 H new ATOM 121 N ARG A 11 5.883 0.838 -7.002 1.00 0.00 N ATOM 122 CA ARG A 11 5.963 0.325 -8.364 1.00 0.00 C ATOM 123 C ARG A 11 6.763 1.270 -9.255 1.00 0.00 C ATOM 124 O ARG A 11 6.285 2.341 -9.628 1.00 0.00 O ATOM 125 CB ARG A 11 4.560 0.128 -8.941 1.00 0.00 C ATOM 126 CG ARG A 11 3.636 1.313 -8.712 1.00 0.00 C ATOM 127 CD ARG A 11 2.522 1.359 -9.745 1.00 0.00 C ATOM 128 NE ARG A 11 1.888 0.055 -9.925 1.00 0.00 N ATOM 129 CZ ARG A 11 1.147 -0.269 -10.982 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.944 0.612 -11.955 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.607 -1.477 -11.068 1.00 0.00 N ATOM 0 H ARG A 11 6.225 1.792 -6.890 1.00 0.00 H new ATOM 0 HA ARG A 11 6.474 -0.637 -8.333 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.640 -0.058 -10.012 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.114 -0.761 -8.495 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.205 1.252 -7.713 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.211 2.238 -8.754 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.772 2.087 -9.437 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.925 1.701 -10.698 1.00 0.00 H new ATOM 0 HE ARG A 11 2.021 -0.648 -9.198 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.357 1.543 -11.895 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.375 0.358 -12.763 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.759 -2.158 -10.324 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.039 -1.725 -11.878 1.00 0.00 H new ATOM 145 N GLN A 12 7.984 0.866 -9.592 1.00 0.00 N ATOM 146 CA GLN A 12 8.850 1.677 -10.439 1.00 0.00 C ATOM 147 C GLN A 12 9.133 3.029 -9.791 1.00 0.00 C ATOM 148 O GLN A 12 9.042 4.072 -10.439 1.00 0.00 O ATOM 149 CB GLN A 12 8.209 1.879 -11.814 1.00 0.00 C ATOM 150 CG GLN A 12 9.217 2.125 -12.925 1.00 0.00 C ATOM 151 CD GLN A 12 9.451 3.601 -13.183 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.590 4.435 -12.907 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.622 3.930 -13.717 1.00 0.00 N ATOM 0 H GLN A 12 8.395 -0.018 -9.291 1.00 0.00 H new ATOM 0 HA GLN A 12 9.796 1.149 -10.562 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.615 0.999 -12.062 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.522 2.724 -11.765 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.163 1.651 -12.664 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.865 1.651 -13.841 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.307 3.205 -13.930 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.836 4.908 -13.914 1.00 0.00 H new ATOM 162 N CYS A 13 9.477 3.003 -8.507 1.00 0.00 N ATOM 163 CA CYS A 13 9.773 4.226 -7.770 1.00 0.00 C ATOM 164 C CYS A 13 8.557 5.147 -7.733 1.00 0.00 C ATOM 165 O CYS A 13 8.693 6.370 -7.705 1.00 0.00 O ATOM 166 CB CYS A 13 10.961 4.953 -8.404 1.00 0.00 C ATOM 167 SG CYS A 13 12.176 5.582 -7.200 1.00 0.00 S ATOM 0 H CYS A 13 9.558 2.149 -7.956 1.00 0.00 H new ATOM 0 HA CYS A 13 10.029 3.952 -6.747 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.465 4.273 -9.091 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.588 5.788 -8.998 1.00 0.00 H new ATOM 172 N LYS A 14 7.370 4.550 -7.733 1.00 0.00 N ATOM 173 CA LYS A 14 6.129 5.316 -7.699 1.00 0.00 C ATOM 174 C LYS A 14 5.112 4.664 -6.768 1.00 0.00 C ATOM 175 O LYS A 14 5.297 3.528 -6.330 1.00 0.00 O ATOM 176 CB LYS A 14 5.543 5.440 -9.107 1.00 0.00 C ATOM 177 CG LYS A 14 6.038 6.659 -9.867 1.00 0.00 C ATOM 178 CD LYS A 14 5.063 7.820 -9.755 1.00 0.00 C ATOM 179 CE LYS A 14 5.491 8.805 -8.679 1.00 0.00 C ATOM 180 NZ LYS A 14 6.238 9.960 -9.249 1.00 0.00 N ATOM 0 H LYS A 14 7.241 3.538 -7.756 1.00 0.00 H new ATOM 0 HA LYS A 14 6.356 6.312 -7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.791 4.543 -9.675 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.456 5.483 -9.037 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.011 6.961 -9.479 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.180 6.402 -10.917 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.996 8.334 -10.714 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.067 7.440 -9.526 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.611 9.168 -8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.116 8.294 -7.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.512 10.608 -8.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.092 9.616 -9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.633 10.463 -9.929 1.00 0.00 H new ATOM 194 N LEU A 15 4.039 5.389 -6.471 1.00 0.00 N ATOM 195 CA LEU A 15 2.993 4.880 -5.591 1.00 0.00 C ATOM 196 C LEU A 15 1.875 4.226 -6.397 1.00 0.00 C ATOM 197 O LEU A 15 1.493 4.717 -7.459 1.00 0.00 O ATOM 198 CB LEU A 15 2.425 6.011 -4.732 1.00 0.00 C ATOM 199 CG LEU A 15 1.927 7.230 -5.512 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.702 7.830 -4.840 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.032 8.268 -5.637 1.00 0.00 C ATOM 0 H LEU A 15 3.871 6.330 -6.826 1.00 0.00 H new ATOM 0 HA LEU A 15 3.435 4.126 -4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.600 5.617 -4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.194 6.336 -4.032 1.00 0.00 H new ATOM 0 HG LEU A 15 1.643 6.907 -6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.362 8.696 -5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.093 7.086 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.958 8.139 -3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.662 9.128 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.346 8.587 -4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.882 7.833 -6.163 1.00 0.00 H new ATOM 213 N LYS A 16 1.354 3.117 -5.883 1.00 0.00 N ATOM 214 CA LYS A 16 0.279 2.395 -6.554 1.00 0.00 C ATOM 215 C LYS A 16 -1.009 3.216 -6.555 1.00 0.00 C ATOM 216 O LYS A 16 -1.129 4.200 -5.825 1.00 0.00 O ATOM 217 CB LYS A 16 0.040 1.046 -5.873 1.00 0.00 C ATOM 218 CG LYS A 16 0.722 -0.118 -6.574 1.00 0.00 C ATOM 219 CD LYS A 16 1.252 -1.136 -5.577 1.00 0.00 C ATOM 220 CE LYS A 16 1.801 -2.368 -6.278 1.00 0.00 C ATOM 221 NZ LYS A 16 0.822 -2.941 -7.243 1.00 0.00 N ATOM 0 H LYS A 16 1.659 2.699 -5.004 1.00 0.00 H new ATOM 0 HA LYS A 16 0.579 2.223 -7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.397 1.099 -4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.032 0.855 -5.829 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.016 -0.602 -7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.543 0.255 -7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.036 -0.680 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.454 -1.429 -4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.719 -2.107 -6.804 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.062 -3.122 -5.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.070 -3.931 -7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.133 -2.899 -6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.844 -2.393 -8.127 1.00 0.00 H new ATOM 235 N PRO A 17 -1.995 2.819 -7.379 1.00 0.00 N ATOM 236 CA PRO A 17 -3.279 3.523 -7.472 1.00 0.00 C ATOM 237 C PRO A 17 -4.087 3.424 -6.183 1.00 0.00 C ATOM 238 O PRO A 17 -4.059 2.402 -5.497 1.00 0.00 O ATOM 239 CB PRO A 17 -4.004 2.804 -8.613 1.00 0.00 C ATOM 240 CG PRO A 17 -3.370 1.458 -8.683 1.00 0.00 C ATOM 241 CD PRO A 17 -1.935 1.656 -8.284 1.00 0.00 C ATOM 0 HA PRO A 17 -3.144 4.591 -7.644 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.073 2.727 -8.415 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.892 3.343 -9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.868 0.757 -8.014 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.442 1.044 -9.689 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.531 0.776 -7.783 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.300 1.850 -9.148 1.00 0.00 H new ATOM 249 N ALA A 18 -4.805 4.494 -5.859 1.00 0.00 N ATOM 250 CA ALA A 18 -5.622 4.529 -4.652 1.00 0.00 C ATOM 251 C ALA A 18 -6.722 3.474 -4.704 1.00 0.00 C ATOM 252 O ALA A 18 -7.636 3.555 -5.524 1.00 0.00 O ATOM 253 CB ALA A 18 -6.224 5.913 -4.464 1.00 0.00 C ATOM 0 H ALA A 18 -4.838 5.348 -6.415 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.980 4.305 -3.800 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.832 5.926 -3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.424 6.648 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.848 6.158 -5.324 1.00 0.00 H new ATOM 259 N GLY A 19 -6.628 2.485 -3.821 1.00 0.00 N ATOM 260 CA GLY A 19 -7.621 1.428 -3.782 1.00 0.00 C ATOM 261 C GLY A 19 -7.054 0.080 -4.184 1.00 0.00 C ATOM 262 O GLY A 19 -7.787 -0.798 -4.640 1.00 0.00 O ATOM 0 H GLY A 19 -5.881 2.397 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.033 1.359 -2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.445 1.684 -4.447 1.00 0.00 H new ATOM 266 N THR A 20 -5.746 -0.086 -4.014 1.00 0.00 N ATOM 267 CA THR A 20 -5.083 -1.338 -4.363 1.00 0.00 C ATOM 268 C THR A 20 -4.971 -2.251 -3.146 1.00 0.00 C ATOM 269 O THR A 20 -5.141 -1.810 -2.009 1.00 0.00 O ATOM 270 CB THR A 20 -3.692 -1.060 -4.935 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.747 -0.034 -5.910 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.058 -2.273 -5.581 1.00 0.00 C ATOM 0 H THR A 20 -5.125 0.630 -3.637 1.00 0.00 H new ATOM 0 HA THR A 20 -5.686 -1.841 -5.119 1.00 0.00 H new ATOM 0 HB THR A 20 -3.083 -0.762 -4.082 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.559 0.830 -5.487 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.073 -2.007 -5.966 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.956 -3.067 -4.842 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.687 -2.619 -6.401 1.00 0.00 H new ATOM 280 N THR A 21 -4.685 -3.525 -3.392 1.00 0.00 N ATOM 281 CA THR A 21 -4.550 -4.500 -2.316 1.00 0.00 C ATOM 282 C THR A 21 -3.086 -4.688 -1.933 1.00 0.00 C ATOM 283 O THR A 21 -2.318 -5.315 -2.664 1.00 0.00 O ATOM 284 CB THR A 21 -5.158 -5.840 -2.734 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.129 -5.987 -4.143 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.592 -6.013 -2.284 1.00 0.00 C ATOM 0 H THR A 21 -4.542 -3.907 -4.327 1.00 0.00 H new ATOM 0 HA THR A 21 -5.088 -4.122 -1.447 1.00 0.00 H new ATOM 0 HB THR A 21 -4.547 -6.599 -2.245 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.521 -6.851 -4.390 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.962 -6.984 -2.613 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.642 -5.955 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.207 -5.224 -2.718 1.00 0.00 H new ATOM 294 N CYS A 22 -2.705 -4.141 -0.783 1.00 0.00 N ATOM 295 CA CYS A 22 -1.332 -4.249 -0.303 1.00 0.00 C ATOM 296 C CYS A 22 -0.970 -5.701 -0.009 1.00 0.00 C ATOM 297 O CYS A 22 -0.146 -6.298 -0.702 1.00 0.00 O ATOM 298 CB CYS A 22 -1.141 -3.398 0.954 1.00 0.00 C ATOM 299 SG CYS A 22 0.476 -2.564 1.050 1.00 0.00 S ATOM 0 H CYS A 22 -3.328 -3.619 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.670 -3.881 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.929 -2.646 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.263 -4.033 1.832 1.00 0.00 H new ATOM 304 N TRP A 23 -1.592 -6.263 1.022 1.00 0.00 N ATOM 305 CA TRP A 23 -1.336 -7.646 1.409 1.00 0.00 C ATOM 306 C TRP A 23 -2.550 -8.524 1.123 1.00 0.00 C ATOM 307 O TRP A 23 -3.577 -8.044 0.645 1.00 0.00 O ATOM 308 CB TRP A 23 -0.973 -7.724 2.892 1.00 0.00 C ATOM 309 CG TRP A 23 0.051 -8.773 3.199 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.057 -9.202 2.381 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.168 -9.529 4.410 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.793 -10.177 3.010 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.267 -10.396 4.256 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.548 -9.557 5.610 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.665 -11.279 5.257 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.152 -10.434 6.602 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.945 -11.284 6.421 1.00 0.00 C ATOM 0 H TRP A 23 -2.277 -5.782 1.605 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.497 -8.013 0.818 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.598 -6.754 3.218 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.875 -7.927 3.469 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.246 -8.829 1.385 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.600 -10.659 2.614 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.396 -8.905 5.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.511 -11.936 5.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.699 -10.464 7.533 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.229 -11.958 7.216 1.00 0.00 H new ATOM 328 N ARG A 24 -2.423 -9.813 1.421 1.00 0.00 N ATOM 329 CA ARG A 24 -3.510 -10.759 1.197 1.00 0.00 C ATOM 330 C ARG A 24 -3.477 -11.881 2.229 1.00 0.00 C ATOM 331 O ARG A 24 -2.597 -12.741 2.199 1.00 0.00 O ATOM 332 CB ARG A 24 -3.421 -11.346 -0.214 1.00 0.00 C ATOM 333 CG ARG A 24 -4.758 -11.819 -0.761 1.00 0.00 C ATOM 334 CD ARG A 24 -4.961 -13.307 -0.527 1.00 0.00 C ATOM 335 NE ARG A 24 -4.065 -14.118 -1.349 1.00 0.00 N ATOM 336 CZ ARG A 24 -4.260 -15.409 -1.605 1.00 0.00 C ATOM 337 NH1 ARG A 24 -5.316 -16.040 -1.106 1.00 0.00 N ATOM 338 NH2 ARG A 24 -3.397 -16.072 -2.363 1.00 0.00 N ATOM 0 H ARG A 24 -1.579 -10.226 1.818 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.452 -10.221 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.008 -10.594 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.724 -12.184 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.565 -11.261 -0.285 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.811 -11.607 -1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.793 -13.535 0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.995 -13.571 -0.749 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.242 -13.668 -1.750 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.983 -15.535 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.460 -17.030 -1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.584 -15.592 -2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.546 -17.062 -2.559 1.00 0.00 H new ATOM 352 N THR A 25 -4.442 -11.866 3.143 1.00 0.00 N ATOM 353 CA THR A 25 -4.524 -12.883 4.186 1.00 0.00 C ATOM 354 C THR A 25 -5.938 -13.443 4.289 1.00 0.00 C ATOM 355 O THR A 25 -6.794 -13.155 3.453 1.00 0.00 O ATOM 356 CB THR A 25 -4.095 -12.297 5.532 1.00 0.00 C ATOM 357 OG1 THR A 25 -5.067 -11.388 6.016 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.771 -11.566 5.472 1.00 0.00 C ATOM 0 H THR A 25 -5.178 -11.161 3.183 1.00 0.00 H new ATOM 0 HA THR A 25 -3.849 -13.697 3.920 1.00 0.00 H new ATOM 0 HB THR A 25 -3.989 -13.153 6.199 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.953 -11.271 6.982 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.526 -11.175 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.990 -12.254 5.150 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.843 -10.741 4.763 1.00 0.00 H new ATOM 366 N SER A 26 -6.177 -14.246 5.322 1.00 0.00 N ATOM 367 CA SER A 26 -7.488 -14.847 5.535 1.00 0.00 C ATOM 368 C SER A 26 -8.283 -14.065 6.575 1.00 0.00 C ATOM 369 O SER A 26 -9.099 -14.631 7.303 1.00 0.00 O ATOM 370 CB SER A 26 -7.339 -16.303 5.979 1.00 0.00 C ATOM 371 OG SER A 26 -6.484 -16.408 7.105 1.00 0.00 O ATOM 0 H SER A 26 -5.480 -14.495 6.024 1.00 0.00 H new ATOM 0 HA SER A 26 -8.031 -14.816 4.591 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.319 -16.714 6.223 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.939 -16.898 5.158 1.00 0.00 H new ATOM 0 HG SER A 26 -6.406 -17.348 7.370 1.00 0.00 H new ATOM 377 N VAL A 27 -8.040 -12.760 6.641 1.00 0.00 N ATOM 378 CA VAL A 27 -8.734 -11.900 7.592 1.00 0.00 C ATOM 379 C VAL A 27 -8.311 -10.442 7.423 1.00 0.00 C ATOM 380 O VAL A 27 -8.163 -9.709 8.400 1.00 0.00 O ATOM 381 CB VAL A 27 -8.470 -12.344 9.045 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.996 -12.201 9.395 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.336 -11.551 10.013 1.00 0.00 C ATOM 0 H VAL A 27 -7.367 -12.275 6.047 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.801 -11.989 7.385 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.736 -13.397 9.134 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.834 -12.520 10.425 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.401 -12.822 8.725 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.696 -11.159 9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.135 -11.879 11.033 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.106 -10.489 9.921 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.388 -11.716 9.779 1.00 0.00 H new ATOM 387 N SER A 28 -8.117 -10.030 6.174 1.00 0.00 N ATOM 388 CA SER A 28 -7.711 -8.661 5.875 1.00 0.00 C ATOM 389 C SER A 28 -7.624 -8.437 4.369 1.00 0.00 C ATOM 390 O SER A 28 -7.277 -9.346 3.615 1.00 0.00 O ATOM 391 CB SER A 28 -6.362 -8.353 6.527 1.00 0.00 C ATOM 392 OG SER A 28 -6.535 -7.786 7.814 1.00 0.00 O ATOM 0 H SER A 28 -8.234 -10.624 5.353 1.00 0.00 H new ATOM 0 HA SER A 28 -8.465 -7.987 6.282 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.775 -9.268 6.605 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.798 -7.666 5.896 1.00 0.00 H new ATOM 0 HG SER A 28 -6.883 -8.467 8.427 1.00 0.00 H new ATOM 398 N SER A 29 -7.941 -7.220 3.938 1.00 0.00 N ATOM 399 CA SER A 29 -7.899 -6.875 2.522 1.00 0.00 C ATOM 400 C SER A 29 -6.766 -5.895 2.234 1.00 0.00 C ATOM 401 O SER A 29 -6.155 -5.933 1.166 1.00 0.00 O ATOM 402 CB SER A 29 -9.234 -6.273 2.081 1.00 0.00 C ATOM 403 OG SER A 29 -9.458 -5.019 2.703 1.00 0.00 O ATOM 0 H SER A 29 -8.230 -6.456 4.550 1.00 0.00 H new ATOM 0 HA SER A 29 -7.717 -7.789 1.957 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.242 -6.152 0.998 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.045 -6.957 2.331 1.00 0.00 H new ATOM 0 HG SER A 29 -9.964 -4.439 2.097 1.00 0.00 H new ATOM 409 N HIS A 30 -6.492 -5.018 3.194 1.00 0.00 N ATOM 410 CA HIS A 30 -5.432 -4.027 3.044 1.00 0.00 C ATOM 411 C HIS A 30 -5.695 -3.126 1.842 1.00 0.00 C ATOM 412 O HIS A 30 -5.348 -3.467 0.711 1.00 0.00 O ATOM 413 CB HIS A 30 -4.076 -4.719 2.892 1.00 0.00 C ATOM 414 CG HIS A 30 -3.387 -4.979 4.195 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.078 -4.622 4.439 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.833 -5.566 5.332 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.748 -4.978 5.668 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.795 -5.552 6.230 1.00 0.00 N ATOM 0 H HIS A 30 -6.989 -4.973 4.084 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.417 -3.409 3.941 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.217 -5.665 2.370 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.431 -4.102 2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.821 -5.969 5.500 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.785 -4.825 6.133 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.828 -5.925 7.179 1.00 0.00 H new ATOM 427 N TYR A 31 -6.309 -1.975 2.094 1.00 0.00 N ATOM 428 CA TYR A 31 -6.618 -1.025 1.032 1.00 0.00 C ATOM 429 C TYR A 31 -5.687 0.181 1.094 1.00 0.00 C ATOM 430 O TYR A 31 -5.786 1.009 1.999 1.00 0.00 O ATOM 431 CB TYR A 31 -8.074 -0.567 1.137 1.00 0.00 C ATOM 432 CG TYR A 31 -9.073 -1.621 0.718 1.00 0.00 C ATOM 433 CD1 TYR A 31 -10.215 -1.862 1.472 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.875 -2.376 -0.432 1.00 0.00 C ATOM 435 CE1 TYR A 31 -11.130 -2.825 1.093 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.786 -3.340 -0.818 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.912 -3.561 -0.053 1.00 0.00 C ATOM 438 OH TYR A 31 -11.821 -4.521 -0.434 1.00 0.00 O ATOM 0 H TYR A 31 -6.602 -1.678 3.024 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.470 -1.526 0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.280 -0.272 2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.213 0.319 0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -10.390 -1.287 2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.994 -2.206 -1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.012 -3.001 1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.617 -3.918 -1.715 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.519 -4.947 -1.263 1.00 0.00 H new ATOM 448 N CYS A 32 -4.783 0.274 0.124 1.00 0.00 N ATOM 449 CA CYS A 32 -3.834 1.380 0.068 1.00 0.00 C ATOM 450 C CYS A 32 -4.561 2.716 -0.049 1.00 0.00 C ATOM 451 O CYS A 32 -5.733 2.766 -0.424 1.00 0.00 O ATOM 452 CB CYS A 32 -2.880 1.201 -1.114 1.00 0.00 C ATOM 453 SG CYS A 32 -1.159 1.688 -0.762 1.00 0.00 S ATOM 0 H CYS A 32 -4.688 -0.403 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.259 1.380 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.894 0.156 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.247 1.788 -1.956 1.00 0.00 H new ATOM 458 N THR A 33 -3.859 3.797 0.276 1.00 0.00 N ATOM 459 CA THR A 33 -4.438 5.133 0.208 1.00 0.00 C ATOM 460 C THR A 33 -4.090 5.810 -1.114 1.00 0.00 C ATOM 461 O THR A 33 -4.933 6.464 -1.729 1.00 0.00 O ATOM 462 CB THR A 33 -3.943 5.986 1.377 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.576 5.728 1.642 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.713 5.749 2.658 1.00 0.00 C ATOM 0 H THR A 33 -2.888 3.773 0.589 1.00 0.00 H new ATOM 0 HA THR A 33 -5.522 5.036 0.272 1.00 0.00 H new ATOM 0 HB THR A 33 -4.096 7.020 1.067 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.395 5.868 2.595 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.311 6.385 3.447 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.765 5.988 2.500 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.618 4.703 2.951 1.00 0.00 H new ATOM 472 N GLY A 34 -2.844 5.650 -1.545 1.00 0.00 N ATOM 473 CA GLY A 34 -2.406 6.252 -2.791 1.00 0.00 C ATOM 474 C GLY A 34 -1.627 7.534 -2.574 1.00 0.00 C ATOM 475 O GLY A 34 -1.622 8.418 -3.431 1.00 0.00 O ATOM 0 H GLY A 34 -2.129 5.114 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.785 5.541 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.275 6.460 -3.415 1.00 0.00 H new ATOM 479 N ARG A 35 -0.966 7.635 -1.425 1.00 0.00 N ATOM 480 CA ARG A 35 -0.178 8.818 -1.098 1.00 0.00 C ATOM 481 C ARG A 35 1.313 8.498 -1.103 1.00 0.00 C ATOM 482 O ARG A 35 2.138 9.342 -1.451 1.00 0.00 O ATOM 483 CB ARG A 35 -0.590 9.368 0.269 1.00 0.00 C ATOM 484 CG ARG A 35 -0.676 8.304 1.351 1.00 0.00 C ATOM 485 CD ARG A 35 -1.067 8.904 2.692 1.00 0.00 C ATOM 486 NE ARG A 35 -1.202 7.884 3.730 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.801 8.092 4.900 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.320 9.280 5.186 1.00 0.00 N ATOM 489 NH2 ARG A 35 -1.881 7.110 5.787 1.00 0.00 N ATOM 0 H ARG A 35 -0.960 6.912 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.370 9.574 -1.859 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.127 10.130 0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.558 9.860 0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.407 7.548 1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.286 7.799 1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.316 9.633 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.009 9.442 2.588 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.814 6.958 3.547 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.261 10.039 4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.778 9.434 6.084 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.483 6.195 5.573 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.340 7.269 6.684 1.00 0.00 H new ATOM 503 N SER A 36 1.650 7.273 -0.714 1.00 0.00 N ATOM 504 CA SER A 36 3.042 6.840 -0.673 1.00 0.00 C ATOM 505 C SER A 36 3.157 5.349 -0.972 1.00 0.00 C ATOM 506 O SER A 36 2.152 4.645 -1.061 1.00 0.00 O ATOM 507 CB SER A 36 3.654 7.147 0.695 1.00 0.00 C ATOM 508 OG SER A 36 5.065 7.249 0.613 1.00 0.00 O ATOM 0 H SER A 36 0.979 6.563 -0.423 1.00 0.00 H new ATOM 0 HA SER A 36 3.590 7.389 -1.439 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.241 8.079 1.080 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.384 6.362 1.402 1.00 0.00 H new ATOM 0 HG SER A 36 5.431 7.447 1.500 1.00 0.00 H new ATOM 514 N CYS A 37 4.389 4.875 -1.124 1.00 0.00 N ATOM 515 CA CYS A 37 4.636 3.466 -1.413 1.00 0.00 C ATOM 516 C CYS A 37 4.373 2.605 -0.182 1.00 0.00 C ATOM 517 O CYS A 37 3.964 1.450 -0.296 1.00 0.00 O ATOM 518 CB CYS A 37 6.074 3.267 -1.893 1.00 0.00 C ATOM 519 SG CYS A 37 6.362 3.785 -3.616 1.00 0.00 S ATOM 0 H CYS A 37 5.232 5.445 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 37 3.952 3.157 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.744 3.826 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.337 2.214 -1.793 1.00 0.00 H new ATOM 524 N GLU A 38 4.612 3.174 0.995 1.00 0.00 N ATOM 525 CA GLU A 38 4.402 2.458 2.248 1.00 0.00 C ATOM 526 C GLU A 38 2.914 2.346 2.567 1.00 0.00 C ATOM 527 O GLU A 38 2.136 3.252 2.271 1.00 0.00 O ATOM 528 CB GLU A 38 5.129 3.165 3.392 1.00 0.00 C ATOM 529 CG GLU A 38 5.425 2.260 4.577 1.00 0.00 C ATOM 530 CD GLU A 38 5.482 3.017 5.889 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.466 3.754 6.108 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.541 2.873 6.698 1.00 0.00 O ATOM 0 H GLU A 38 4.951 4.129 1.107 1.00 0.00 H new ATOM 0 HA GLU A 38 4.808 1.453 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.066 3.576 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.525 4.007 3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.658 1.488 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.376 1.752 4.413 1.00 0.00 H new ATOM 539 N CYS A 39 2.527 1.228 3.172 1.00 0.00 N ATOM 540 CA CYS A 39 1.133 0.997 3.531 1.00 0.00 C ATOM 541 C CYS A 39 0.899 1.279 5.014 1.00 0.00 C ATOM 542 O CYS A 39 1.814 1.161 5.829 1.00 0.00 O ATOM 543 CB CYS A 39 0.731 -0.442 3.204 1.00 0.00 C ATOM 544 SG CYS A 39 0.005 -0.653 1.546 1.00 0.00 S ATOM 0 H CYS A 39 3.159 0.468 3.424 1.00 0.00 H new ATOM 0 HA CYS A 39 0.516 1.680 2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.610 -1.081 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.014 -0.786 3.949 1.00 0.00 H new ATOM 549 N PRO A 40 -0.338 1.656 5.384 1.00 0.00 N ATOM 550 CA PRO A 40 -0.688 1.955 6.776 1.00 0.00 C ATOM 551 C PRO A 40 -0.711 0.704 7.648 1.00 0.00 C ATOM 552 O PRO A 40 -0.500 -0.407 7.162 1.00 0.00 O ATOM 553 CB PRO A 40 -2.091 2.557 6.668 1.00 0.00 C ATOM 554 CG PRO A 40 -2.652 1.986 5.413 1.00 0.00 C ATOM 555 CD PRO A 40 -1.488 1.821 4.475 1.00 0.00 C ATOM 0 HA PRO A 40 0.039 2.617 7.246 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.702 2.293 7.531 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.053 3.645 6.625 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.138 1.029 5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.406 2.648 4.986 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.615 0.955 3.826 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.367 2.690 3.828 1.00 0.00 H new ATOM 563 N SER A 41 -0.970 0.893 8.938 1.00 0.00 N ATOM 564 CA SER A 41 -1.021 -0.220 9.879 1.00 0.00 C ATOM 565 C SER A 41 -2.381 -0.291 10.564 1.00 0.00 C ATOM 566 O SER A 41 -2.479 -0.652 11.737 1.00 0.00 O ATOM 567 CB SER A 41 0.084 -0.080 10.927 1.00 0.00 C ATOM 568 OG SER A 41 -0.086 1.100 11.694 1.00 0.00 O ATOM 0 H SER A 41 -1.148 1.807 9.355 1.00 0.00 H new ATOM 0 HA SER A 41 -0.867 -1.143 9.320 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.078 -0.949 11.585 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.056 -0.060 10.434 1.00 0.00 H new ATOM 0 HG SER A 41 0.632 1.165 12.358 1.00 0.00 H new ATOM 574 N TYR A 42 -3.430 0.054 9.824 1.00 0.00 N ATOM 575 CA TYR A 42 -4.786 0.029 10.360 1.00 0.00 C ATOM 576 C TYR A 42 -5.759 -0.579 9.352 1.00 0.00 C ATOM 577 O TYR A 42 -6.395 0.139 8.581 1.00 0.00 O ATOM 578 CB TYR A 42 -5.236 1.443 10.731 1.00 0.00 C ATOM 579 CG TYR A 42 -6.201 1.486 11.894 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.268 0.599 11.969 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.046 2.413 12.917 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.153 0.635 13.030 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.926 2.455 13.982 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.977 1.565 14.033 1.00 0.00 C ATOM 585 OH TYR A 42 -8.856 1.604 15.091 1.00 0.00 O ATOM 0 H TYR A 42 -3.367 0.354 8.851 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.784 -0.591 11.256 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.359 2.042 10.975 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.706 1.905 9.863 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.408 -0.131 11.185 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.224 3.113 12.880 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -8.978 -0.061 13.073 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.791 3.181 14.770 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.591 2.315 15.711 1.00 0.00 H new ATOM 595 N PRO A 43 -5.887 -1.917 9.347 1.00 0.00 N ATOM 596 CA PRO A 43 -6.789 -2.620 8.428 1.00 0.00 C ATOM 597 C PRO A 43 -8.208 -2.066 8.473 1.00 0.00 C ATOM 598 O PRO A 43 -8.649 -1.541 9.496 1.00 0.00 O ATOM 599 CB PRO A 43 -6.762 -4.063 8.937 1.00 0.00 C ATOM 600 CG PRO A 43 -5.452 -4.196 9.633 1.00 0.00 C ATOM 601 CD PRO A 43 -5.165 -2.848 10.235 1.00 0.00 C ATOM 0 HA PRO A 43 -6.475 -2.515 7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.592 -4.259 9.616 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.847 -4.774 8.115 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.496 -4.966 10.403 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.667 -4.487 8.935 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.523 -2.782 11.263 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.096 -2.636 10.256 1.00 0.00 H new ATOM 609 N GLY A 44 -8.920 -2.186 7.357 1.00 0.00 N ATOM 610 CA GLY A 44 -10.283 -1.692 7.291 1.00 0.00 C ATOM 611 C GLY A 44 -10.368 -0.303 6.688 1.00 0.00 C ATOM 612 O GLY A 44 -9.460 0.129 5.978 1.00 0.00 O ATOM 0 H GLY A 44 -8.578 -2.616 6.498 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.887 -2.379 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.709 -1.676 8.294 1.00 0.00 H new ATOM 616 N ASN A 45 -11.462 0.396 6.971 1.00 0.00 N ATOM 617 CA ASN A 45 -11.663 1.744 6.451 1.00 0.00 C ATOM 618 C ASN A 45 -11.226 2.791 7.471 1.00 0.00 C ATOM 619 O ASN A 45 -10.724 3.854 7.108 1.00 0.00 O ATOM 620 CB ASN A 45 -13.132 1.957 6.082 1.00 0.00 C ATOM 621 CG ASN A 45 -14.059 1.776 7.268 1.00 0.00 C ATOM 622 OD1 ASN A 45 -14.585 0.687 7.499 1.00 0.00 O ATOM 623 ND2 ASN A 45 -14.264 2.845 8.028 1.00 0.00 N ATOM 0 H ASN A 45 -12.223 0.052 7.557 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.051 1.857 5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -13.260 2.960 5.675 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -13.411 1.256 5.296 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.878 2.783 8.840 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.808 3.728 7.800 1.00 0.00 H new ATOM 630 N GLY A 46 -11.421 2.482 8.749 1.00 0.00 N ATOM 631 CA GLY A 46 -11.042 3.406 9.801 1.00 0.00 C ATOM 632 C GLY A 46 -12.020 3.400 10.959 1.00 0.00 C ATOM 633 O GLY A 46 -13.005 4.167 10.908 1.00 0.00 O ATOM 634 OXT GLY A 46 -11.802 2.629 11.917 1.00 0.00 O ATOM 0 H GLY A 46 -11.835 1.608 9.074 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.049 3.147 10.167 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -10.977 4.413 9.390 1.00 0.00 H new TER 638 GLY A 46