USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 88:sc= 1.18 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 97:sc= -0.251 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 19:sc= 1.22 USER MOD Single : A 29 SER OG : rot 47:sc= 0.576 USER MOD Single : A 30 HIS : no HE2:sc= -1.86 K(o=-1.9,f=-4.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.586 USER MOD Single : A 36 SER OG : rot 180:sc= -0.277 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.077 11.550 5.547 1.00 0.00 N ATOM 2 CA ALA A 1 15.913 11.627 6.468 1.00 0.00 C ATOM 3 C ALA A 1 14.750 10.788 5.950 1.00 0.00 C ATOM 4 O ALA A 1 14.343 9.814 6.584 1.00 0.00 O ATOM 5 CB ALA A 1 15.479 13.074 6.649 1.00 0.00 C ATOM 0 H1 ALA A 1 17.855 12.129 5.922 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.390 10.562 5.465 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.802 11.905 4.609 1.00 0.00 H new ATOM 0 HA ALA A 1 16.218 11.226 7.435 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.626 13.116 7.326 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.303 13.651 7.068 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.197 13.493 5.683 1.00 0.00 H new ATOM 13 N MET A 2 14.218 11.172 4.794 1.00 0.00 N ATOM 14 CA MET A 2 13.101 10.455 4.191 1.00 0.00 C ATOM 15 C MET A 2 13.576 9.166 3.528 1.00 0.00 C ATOM 16 O MET A 2 14.758 9.014 3.220 1.00 0.00 O ATOM 17 CB MET A 2 12.395 11.340 3.162 1.00 0.00 C ATOM 18 CG MET A 2 11.795 12.603 3.757 1.00 0.00 C ATOM 19 SD MET A 2 10.927 13.603 2.532 1.00 0.00 S ATOM 20 CE MET A 2 11.352 15.254 3.080 1.00 0.00 C ATOM 0 H MET A 2 14.543 11.976 4.256 1.00 0.00 H new ATOM 0 HA MET A 2 12.398 10.198 4.983 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.106 11.617 2.384 1.00 0.00 H new ATOM 0 HB3 MET A 2 11.605 10.764 2.681 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.104 12.331 4.555 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.587 13.198 4.211 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.888 15.987 2.420 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.993 15.403 4.098 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.435 15.378 3.056 1.00 0.00 H new ATOM 30 N ASP A 3 12.648 8.240 3.313 1.00 0.00 N ATOM 31 CA ASP A 3 12.972 6.963 2.687 1.00 0.00 C ATOM 32 C ASP A 3 11.815 6.471 1.824 1.00 0.00 C ATOM 33 O ASP A 3 10.977 5.691 2.278 1.00 0.00 O ATOM 34 CB ASP A 3 13.308 5.919 3.753 1.00 0.00 C ATOM 35 CG ASP A 3 14.767 5.963 4.166 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.148 6.900 4.898 1.00 0.00 O ATOM 37 OD2 ASP A 3 15.527 5.061 3.756 1.00 0.00 O ATOM 0 H ASP A 3 11.665 8.350 3.563 1.00 0.00 H new ATOM 0 HA ASP A 3 13.842 7.111 2.047 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.680 6.083 4.629 1.00 0.00 H new ATOM 0 HB3 ASP A 3 13.071 4.926 3.372 1.00 0.00 H new ATOM 42 N CYS A 4 11.774 6.931 0.578 1.00 0.00 N ATOM 43 CA CYS A 4 10.719 6.538 -0.349 1.00 0.00 C ATOM 44 C CYS A 4 10.923 5.104 -0.827 1.00 0.00 C ATOM 45 O CYS A 4 11.879 4.808 -1.544 1.00 0.00 O ATOM 46 CB CYS A 4 10.684 7.488 -1.547 1.00 0.00 C ATOM 47 SG CYS A 4 9.783 9.041 -1.238 1.00 0.00 S ATOM 0 H CYS A 4 12.460 7.577 0.187 1.00 0.00 H new ATOM 0 HA CYS A 4 9.766 6.595 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.707 7.726 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.223 6.975 -2.391 1.00 0.00 H new ATOM 52 N THR A 5 10.017 4.217 -0.427 1.00 0.00 N ATOM 53 CA THR A 5 10.097 2.814 -0.815 1.00 0.00 C ATOM 54 C THR A 5 9.262 2.547 -2.063 1.00 0.00 C ATOM 55 O THR A 5 8.532 3.420 -2.533 1.00 0.00 O ATOM 56 CB THR A 5 9.625 1.918 0.331 1.00 0.00 C ATOM 57 OG1 THR A 5 9.727 2.594 1.572 1.00 0.00 O ATOM 58 CG2 THR A 5 10.411 0.629 0.446 1.00 0.00 C ATOM 0 H THR A 5 9.219 4.446 0.166 1.00 0.00 H new ATOM 0 HA THR A 5 11.138 2.584 -1.040 1.00 0.00 H new ATOM 0 HB THR A 5 8.589 1.674 0.098 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.419 2.005 2.292 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.025 0.040 1.278 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.312 0.059 -0.478 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.462 0.858 0.621 1.00 0.00 H new ATOM 66 N THR A 6 9.375 1.334 -2.595 1.00 0.00 N ATOM 67 CA THR A 6 8.631 0.951 -3.789 1.00 0.00 C ATOM 68 C THR A 6 7.488 0.004 -3.438 1.00 0.00 C ATOM 69 O THR A 6 7.675 -0.964 -2.700 1.00 0.00 O ATOM 70 CB THR A 6 9.562 0.290 -4.806 1.00 0.00 C ATOM 71 OG1 THR A 6 10.591 -0.429 -4.149 1.00 0.00 O ATOM 72 CG2 THR A 6 10.220 1.277 -5.746 1.00 0.00 C ATOM 0 H THR A 6 9.975 0.600 -2.218 1.00 0.00 H new ATOM 0 HA THR A 6 8.208 1.855 -4.228 1.00 0.00 H new ATOM 0 HB THR A 6 8.926 -0.375 -5.391 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.176 -0.846 -4.816 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.867 0.742 -6.441 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.453 1.814 -6.304 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.814 1.987 -5.171 1.00 0.00 H new ATOM 80 N GLY A 7 6.305 0.289 -3.971 1.00 0.00 N ATOM 81 CA GLY A 7 5.149 -0.547 -3.703 1.00 0.00 C ATOM 82 C GLY A 7 3.859 0.061 -4.221 1.00 0.00 C ATOM 83 O GLY A 7 3.774 1.275 -4.405 1.00 0.00 O ATOM 0 H GLY A 7 6.126 1.084 -4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.297 -1.524 -4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.064 -0.710 -2.629 1.00 0.00 H new ATOM 87 N PRO A 8 2.828 -0.765 -4.467 1.00 0.00 N ATOM 88 CA PRO A 8 1.535 -0.287 -4.969 1.00 0.00 C ATOM 89 C PRO A 8 0.965 0.845 -4.121 1.00 0.00 C ATOM 90 O PRO A 8 0.215 1.686 -4.616 1.00 0.00 O ATOM 91 CB PRO A 8 0.639 -1.524 -4.880 1.00 0.00 C ATOM 92 CG PRO A 8 1.577 -2.678 -4.954 1.00 0.00 C ATOM 93 CD PRO A 8 2.841 -2.227 -4.276 1.00 0.00 C ATOM 0 HA PRO A 8 1.617 0.125 -5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.071 -1.535 -3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.084 -1.549 -5.695 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.159 -3.554 -4.458 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.768 -2.960 -5.989 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.848 -2.494 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.723 -2.683 -4.726 1.00 0.00 H new ATOM 101 N CYS A 9 1.325 0.861 -2.842 1.00 0.00 N ATOM 102 CA CYS A 9 0.848 1.892 -1.927 1.00 0.00 C ATOM 103 C CYS A 9 1.825 3.062 -1.866 1.00 0.00 C ATOM 104 O CYS A 9 2.195 3.521 -0.784 1.00 0.00 O ATOM 105 CB CYS A 9 0.645 1.307 -0.527 1.00 0.00 C ATOM 106 SG CYS A 9 -0.607 -0.014 -0.447 1.00 0.00 S ATOM 0 H CYS A 9 1.945 0.172 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.107 2.260 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.596 0.914 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.355 2.109 0.152 1.00 0.00 H new ATOM 111 N CYS A 10 2.241 3.542 -3.033 1.00 0.00 N ATOM 112 CA CYS A 10 3.175 4.659 -3.109 1.00 0.00 C ATOM 113 C CYS A 10 3.153 5.298 -4.493 1.00 0.00 C ATOM 114 O CYS A 10 3.278 4.611 -5.507 1.00 0.00 O ATOM 115 CB CYS A 10 4.592 4.190 -2.774 1.00 0.00 C ATOM 116 SG CYS A 10 5.009 4.287 -1.003 1.00 0.00 S ATOM 0 H CYS A 10 1.946 3.175 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 10 2.864 5.407 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.710 3.159 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.305 4.792 -3.338 1.00 0.00 H new ATOM 121 N ARG A 11 2.996 6.617 -4.527 1.00 0.00 N ATOM 122 CA ARG A 11 2.960 7.351 -5.786 1.00 0.00 C ATOM 123 C ARG A 11 4.371 7.706 -6.245 1.00 0.00 C ATOM 124 O ARG A 11 4.694 8.875 -6.455 1.00 0.00 O ATOM 125 CB ARG A 11 2.121 8.622 -5.637 1.00 0.00 C ATOM 126 CG ARG A 11 1.885 9.352 -6.949 1.00 0.00 C ATOM 127 CD ARG A 11 1.546 10.816 -6.719 1.00 0.00 C ATOM 128 NE ARG A 11 0.104 11.053 -6.734 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.448 12.252 -6.906 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.317 13.324 -7.078 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.767 12.380 -6.907 1.00 0.00 N ATOM 0 H ARG A 11 2.892 7.200 -3.696 1.00 0.00 H new ATOM 0 HA ARG A 11 2.502 6.711 -6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.158 8.362 -5.197 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.619 9.296 -4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.775 9.277 -7.573 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.073 8.871 -7.493 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.956 11.137 -5.762 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.021 11.424 -7.489 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.516 10.253 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.333 13.231 -7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.111 14.240 -7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.359 11.560 -6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.190 13.299 -7.039 1.00 0.00 H new ATOM 145 N GLN A 12 5.211 6.685 -6.399 1.00 0.00 N ATOM 146 CA GLN A 12 6.593 6.880 -6.833 1.00 0.00 C ATOM 147 C GLN A 12 7.451 7.478 -5.718 1.00 0.00 C ATOM 148 O GLN A 12 8.610 7.828 -5.941 1.00 0.00 O ATOM 149 CB GLN A 12 6.643 7.784 -8.067 1.00 0.00 C ATOM 150 CG GLN A 12 7.691 7.366 -9.086 1.00 0.00 C ATOM 151 CD GLN A 12 8.454 8.547 -9.655 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.522 8.907 -9.160 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.907 9.156 -10.700 1.00 0.00 N ATOM 0 H GLN A 12 4.958 5.712 -6.229 1.00 0.00 H new ATOM 0 HA GLN A 12 6.999 5.901 -7.087 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.664 7.786 -8.545 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.845 8.807 -7.750 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.393 6.676 -8.618 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.207 6.825 -9.899 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.020 8.823 -11.077 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.374 9.957 -11.126 1.00 0.00 H new ATOM 162 N CYS A 13 6.882 7.595 -4.520 1.00 0.00 N ATOM 163 CA CYS A 13 7.608 8.151 -3.383 1.00 0.00 C ATOM 164 C CYS A 13 6.736 8.168 -2.131 1.00 0.00 C ATOM 165 O CYS A 13 6.988 7.431 -1.177 1.00 0.00 O ATOM 166 CB CYS A 13 8.090 9.569 -3.700 1.00 0.00 C ATOM 167 SG CYS A 13 9.749 9.951 -3.052 1.00 0.00 S ATOM 0 H CYS A 13 5.924 7.313 -4.313 1.00 0.00 H new ATOM 0 HA CYS A 13 8.472 7.514 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.093 9.707 -4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.377 10.284 -3.289 1.00 0.00 H new ATOM 172 N LYS A 14 5.712 9.015 -2.139 1.00 0.00 N ATOM 173 CA LYS A 14 4.805 9.130 -1.002 1.00 0.00 C ATOM 174 C LYS A 14 3.823 7.964 -0.966 1.00 0.00 C ATOM 175 O LYS A 14 3.302 7.546 -1.999 1.00 0.00 O ATOM 176 CB LYS A 14 4.040 10.454 -1.065 1.00 0.00 C ATOM 177 CG LYS A 14 4.942 11.672 -1.177 1.00 0.00 C ATOM 178 CD LYS A 14 4.305 12.761 -2.026 1.00 0.00 C ATOM 179 CE LYS A 14 4.620 14.146 -1.484 1.00 0.00 C ATOM 180 NZ LYS A 14 4.333 15.211 -2.483 1.00 0.00 N ATOM 0 H LYS A 14 5.489 9.632 -2.920 1.00 0.00 H new ATOM 0 HA LYS A 14 5.402 9.105 -0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.364 10.433 -1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.422 10.550 -0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.153 12.062 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.897 11.380 -1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.664 12.680 -3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.225 12.617 -2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.033 14.325 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.670 14.193 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.561 16.140 -2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.912 15.055 -3.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.326 15.183 -2.740 1.00 0.00 H new ATOM 194 N LEU A 15 3.574 7.444 0.232 1.00 0.00 N ATOM 195 CA LEU A 15 2.653 6.326 0.405 1.00 0.00 C ATOM 196 C LEU A 15 1.207 6.811 0.431 1.00 0.00 C ATOM 197 O LEU A 15 0.931 7.951 0.806 1.00 0.00 O ATOM 198 CB LEU A 15 2.973 5.566 1.694 1.00 0.00 C ATOM 199 CG LEU A 15 3.197 6.444 2.927 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.580 5.803 4.160 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.683 6.692 3.140 1.00 0.00 C ATOM 0 H LEU A 15 3.997 7.779 1.097 1.00 0.00 H new ATOM 0 HA LEU A 15 2.776 5.653 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.156 4.875 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.866 4.963 1.530 1.00 0.00 H new ATOM 0 HG LEU A 15 2.708 7.404 2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.750 6.442 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.508 5.677 4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.039 4.829 4.332 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.825 7.318 4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.194 5.740 3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.097 7.196 2.266 1.00 0.00 H new ATOM 213 N LYS A 16 0.288 5.938 0.031 1.00 0.00 N ATOM 214 CA LYS A 16 -1.130 6.277 0.008 1.00 0.00 C ATOM 215 C LYS A 16 -1.682 6.412 1.426 1.00 0.00 C ATOM 216 O LYS A 16 -1.121 5.863 2.374 1.00 0.00 O ATOM 217 CB LYS A 16 -1.917 5.212 -0.758 1.00 0.00 C ATOM 218 CG LYS A 16 -1.968 5.455 -2.257 1.00 0.00 C ATOM 219 CD LYS A 16 -2.684 4.326 -2.981 1.00 0.00 C ATOM 220 CE LYS A 16 -2.707 4.553 -4.484 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.802 3.792 -5.144 1.00 0.00 N ATOM 0 H LYS A 16 0.500 4.991 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.240 7.236 -0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.468 4.236 -0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.935 5.174 -0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.478 6.398 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.954 5.552 -2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.188 3.380 -2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.705 4.244 -2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.830 5.617 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.749 4.255 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.783 3.974 -6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.671 2.775 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.718 4.094 -4.755 1.00 0.00 H new ATOM 235 N PRO A 17 -2.794 7.149 1.588 1.00 0.00 N ATOM 236 CA PRO A 17 -3.422 7.355 2.897 1.00 0.00 C ATOM 237 C PRO A 17 -3.716 6.041 3.611 1.00 0.00 C ATOM 238 O PRO A 17 -4.058 5.042 2.979 1.00 0.00 O ATOM 239 CB PRO A 17 -4.726 8.082 2.560 1.00 0.00 C ATOM 240 CG PRO A 17 -4.466 8.746 1.252 1.00 0.00 C ATOM 241 CD PRO A 17 -3.526 7.839 0.509 1.00 0.00 C ATOM 0 HA PRO A 17 -2.773 7.910 3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.561 7.385 2.490 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.983 8.811 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.392 8.889 0.696 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.025 9.732 1.396 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.064 7.135 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.853 8.401 -0.138 1.00 0.00 H new ATOM 249 N ALA A 18 -3.581 6.050 4.933 1.00 0.00 N ATOM 250 CA ALA A 18 -3.832 4.859 5.735 1.00 0.00 C ATOM 251 C ALA A 18 -5.280 4.401 5.597 1.00 0.00 C ATOM 252 O ALA A 18 -6.194 5.033 6.127 1.00 0.00 O ATOM 253 CB ALA A 18 -3.497 5.126 7.195 1.00 0.00 C ATOM 0 H ALA A 18 -3.299 6.869 5.471 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.189 4.060 5.367 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.689 4.228 7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.445 5.399 7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.116 5.942 7.567 1.00 0.00 H new ATOM 259 N GLY A 19 -5.482 3.298 4.883 1.00 0.00 N ATOM 260 CA GLY A 19 -6.821 2.774 4.689 1.00 0.00 C ATOM 261 C GLY A 19 -7.266 2.838 3.241 1.00 0.00 C ATOM 262 O GLY A 19 -8.460 2.924 2.955 1.00 0.00 O ATOM 0 H GLY A 19 -4.742 2.758 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.856 1.740 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.521 3.337 5.306 1.00 0.00 H new ATOM 266 N THR A 20 -6.304 2.797 2.324 1.00 0.00 N ATOM 267 CA THR A 20 -6.604 2.851 0.898 1.00 0.00 C ATOM 268 C THR A 20 -6.294 1.517 0.226 1.00 0.00 C ATOM 269 O THR A 20 -5.318 0.850 0.570 1.00 0.00 O ATOM 270 CB THR A 20 -5.804 3.970 0.230 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.722 5.102 1.077 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.396 4.424 -1.087 1.00 0.00 C ATOM 0 H THR A 20 -5.310 2.727 2.543 1.00 0.00 H new ATOM 0 HA THR A 20 -7.668 3.056 0.783 1.00 0.00 H new ATOM 0 HB THR A 20 -4.818 3.547 0.040 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.942 5.015 1.664 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.780 5.219 -1.508 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.427 3.584 -1.781 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.407 4.797 -0.922 1.00 0.00 H new ATOM 280 N THR A 21 -7.130 1.135 -0.733 1.00 0.00 N ATOM 281 CA THR A 21 -6.945 -0.120 -1.454 1.00 0.00 C ATOM 282 C THR A 21 -5.844 0.014 -2.502 1.00 0.00 C ATOM 283 O THR A 21 -5.694 1.063 -3.129 1.00 0.00 O ATOM 284 CB THR A 21 -8.255 -0.552 -2.120 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.238 0.462 -2.005 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.834 -1.820 -1.530 1.00 0.00 C ATOM 0 H THR A 21 -7.942 1.676 -1.029 1.00 0.00 H new ATOM 0 HA THR A 21 -6.647 -0.883 -0.735 1.00 0.00 H new ATOM 0 HB THR A 21 -8.000 -0.736 -3.164 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.066 0.166 -2.438 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.761 -2.071 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.120 -2.635 -1.648 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.038 -1.668 -0.470 1.00 0.00 H new ATOM 294 N CYS A 22 -5.078 -1.057 -2.688 1.00 0.00 N ATOM 295 CA CYS A 22 -3.991 -1.059 -3.661 1.00 0.00 C ATOM 296 C CYS A 22 -4.163 -2.192 -4.668 1.00 0.00 C ATOM 297 O CYS A 22 -3.960 -2.006 -5.867 1.00 0.00 O ATOM 298 CB CYS A 22 -2.643 -1.192 -2.951 1.00 0.00 C ATOM 299 SG CYS A 22 -2.512 -2.650 -1.867 1.00 0.00 S ATOM 0 H CYS A 22 -5.190 -1.933 -2.178 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.018 -0.112 -4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.853 -1.238 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.467 -0.295 -2.358 1.00 0.00 H new ATOM 304 N TRP A 23 -4.538 -3.367 -4.172 1.00 0.00 N ATOM 305 CA TRP A 23 -4.736 -4.530 -5.029 1.00 0.00 C ATOM 306 C TRP A 23 -6.203 -4.681 -5.410 1.00 0.00 C ATOM 307 O TRP A 23 -6.581 -4.488 -6.566 1.00 0.00 O ATOM 308 CB TRP A 23 -4.244 -5.798 -4.328 1.00 0.00 C ATOM 309 CG TRP A 23 -3.506 -6.737 -5.235 1.00 0.00 C ATOM 310 CD1 TRP A 23 -3.412 -6.662 -6.596 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.758 -7.894 -4.845 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.652 -7.701 -7.074 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.239 -8.472 -6.019 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.476 -8.498 -3.616 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.455 -9.623 -5.999 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.698 -9.641 -3.598 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.195 -10.192 -4.783 1.00 0.00 C ATOM 0 H TRP A 23 -4.711 -3.539 -3.181 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.157 -4.381 -5.940 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.592 -5.516 -3.502 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.098 -6.319 -3.896 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.869 -5.897 -7.207 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.431 -7.871 -8.055 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.859 -8.079 -2.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.066 -10.051 -6.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.475 -10.117 -2.654 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.589 -11.085 -4.736 1.00 0.00 H new ATOM 328 N LYS A 24 -7.024 -5.028 -4.429 1.00 0.00 N ATOM 329 CA LYS A 24 -8.454 -5.208 -4.652 1.00 0.00 C ATOM 330 C LYS A 24 -8.711 -6.318 -5.666 1.00 0.00 C ATOM 331 O LYS A 24 -9.652 -6.245 -6.456 1.00 0.00 O ATOM 332 CB LYS A 24 -9.084 -3.901 -5.138 1.00 0.00 C ATOM 333 CG LYS A 24 -10.599 -3.873 -5.012 1.00 0.00 C ATOM 334 CD LYS A 24 -11.208 -2.772 -5.865 1.00 0.00 C ATOM 335 CE LYS A 24 -12.720 -2.904 -5.947 1.00 0.00 C ATOM 336 NZ LYS A 24 -13.383 -2.501 -4.677 1.00 0.00 N ATOM 0 H LYS A 24 -6.724 -5.191 -3.468 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.911 -5.493 -3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.665 -3.071 -4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.811 -3.742 -6.181 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -11.008 -4.837 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.876 -3.722 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.949 -1.800 -5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.783 -2.810 -6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.094 -2.287 -6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.982 -3.936 -6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.413 -2.606 -4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.045 -3.107 -3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.154 -1.509 -4.466 1.00 0.00 H new ATOM 350 N THR A 25 -7.867 -7.344 -5.638 1.00 0.00 N ATOM 351 CA THR A 25 -8.003 -8.470 -6.555 1.00 0.00 C ATOM 352 C THR A 25 -9.069 -9.445 -6.066 1.00 0.00 C ATOM 353 O THR A 25 -9.350 -9.524 -4.870 1.00 0.00 O ATOM 354 CB THR A 25 -6.665 -9.195 -6.708 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.614 -8.268 -6.917 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.645 -10.178 -7.858 1.00 0.00 C ATOM 0 H THR A 25 -7.082 -7.419 -4.991 1.00 0.00 H new ATOM 0 HA THR A 25 -8.310 -8.080 -7.525 1.00 0.00 H new ATOM 0 HB THR A 25 -6.527 -9.746 -5.778 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.167 -8.082 -6.065 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.667 -10.657 -7.910 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.413 -10.936 -7.702 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.840 -9.650 -8.791 1.00 0.00 H new ATOM 364 N SER A 26 -9.660 -10.186 -6.998 1.00 0.00 N ATOM 365 CA SER A 26 -10.695 -11.156 -6.661 1.00 0.00 C ATOM 366 C SER A 26 -10.161 -12.211 -5.699 1.00 0.00 C ATOM 367 O SER A 26 -10.899 -12.739 -4.868 1.00 0.00 O ATOM 368 CB SER A 26 -11.226 -11.827 -7.929 1.00 0.00 C ATOM 369 OG SER A 26 -12.552 -12.293 -7.744 1.00 0.00 O ATOM 0 H SER A 26 -9.440 -10.133 -7.992 1.00 0.00 H new ATOM 0 HA SER A 26 -11.510 -10.624 -6.171 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.199 -11.119 -8.757 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.579 -12.661 -8.201 1.00 0.00 H new ATOM 0 HG SER A 26 -12.868 -12.716 -8.569 1.00 0.00 H new ATOM 375 N VAL A 27 -8.872 -12.514 -5.817 1.00 0.00 N ATOM 376 CA VAL A 27 -8.238 -13.506 -4.957 1.00 0.00 C ATOM 377 C VAL A 27 -7.967 -12.936 -3.568 1.00 0.00 C ATOM 378 O VAL A 27 -7.988 -13.661 -2.574 1.00 0.00 O ATOM 379 CB VAL A 27 -6.915 -14.013 -5.565 1.00 0.00 C ATOM 380 CG1 VAL A 27 -5.922 -12.870 -5.720 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.327 -15.129 -4.715 1.00 0.00 C ATOM 0 H VAL A 27 -8.246 -12.087 -6.500 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.931 -14.343 -4.872 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.126 -14.416 -6.556 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.995 -13.249 -6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.343 -12.109 -6.377 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.716 -12.432 -4.743 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.394 -15.473 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.133 -14.757 -3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.032 -15.958 -4.665 1.00 0.00 H new ATOM 391 N SER A 28 -7.713 -11.633 -3.508 1.00 0.00 N ATOM 392 CA SER A 28 -7.438 -10.966 -2.241 1.00 0.00 C ATOM 393 C SER A 28 -7.338 -9.456 -2.432 1.00 0.00 C ATOM 394 O SER A 28 -6.653 -8.978 -3.336 1.00 0.00 O ATOM 395 CB SER A 28 -6.142 -11.501 -1.630 1.00 0.00 C ATOM 396 OG SER A 28 -6.373 -12.704 -0.917 1.00 0.00 O ATOM 0 H SER A 28 -7.692 -11.018 -4.322 1.00 0.00 H new ATOM 0 HA SER A 28 -8.265 -11.175 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.410 -11.677 -2.418 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.716 -10.754 -0.960 1.00 0.00 H new ATOM 0 HG SER A 28 -7.223 -13.097 -1.205 1.00 0.00 H new ATOM 402 N SER A 29 -8.026 -8.709 -1.573 1.00 0.00 N ATOM 403 CA SER A 29 -8.015 -7.253 -1.647 1.00 0.00 C ATOM 404 C SER A 29 -7.195 -6.657 -0.507 1.00 0.00 C ATOM 405 O SER A 29 -7.708 -6.433 0.589 1.00 0.00 O ATOM 406 CB SER A 29 -9.443 -6.708 -1.601 1.00 0.00 C ATOM 407 OG SER A 29 -10.132 -7.177 -0.455 1.00 0.00 O ATOM 0 H SER A 29 -8.598 -9.089 -0.818 1.00 0.00 H new ATOM 0 HA SER A 29 -7.554 -6.966 -2.592 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.419 -5.618 -1.594 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.980 -7.010 -2.500 1.00 0.00 H new ATOM 0 HG SER A 29 -9.564 -7.067 0.336 1.00 0.00 H new ATOM 413 N HIS A 30 -5.918 -6.403 -0.774 1.00 0.00 N ATOM 414 CA HIS A 30 -5.026 -5.834 0.230 1.00 0.00 C ATOM 415 C HIS A 30 -5.237 -4.329 0.354 1.00 0.00 C ATOM 416 O HIS A 30 -5.731 -3.682 -0.569 1.00 0.00 O ATOM 417 CB HIS A 30 -3.568 -6.129 -0.127 1.00 0.00 C ATOM 418 CG HIS A 30 -3.257 -7.591 -0.213 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.971 -8.086 -0.251 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.075 -8.669 -0.267 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.011 -9.405 -0.325 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.276 -9.783 -0.336 1.00 0.00 N ATOM 0 H HIS A 30 -5.478 -6.582 -1.677 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.258 -6.296 1.190 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.334 -5.659 -1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.920 -5.671 0.620 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.121 -7.522 -0.226 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.155 -8.655 -0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.155 -10.062 -0.369 1.00 0.00 H new ATOM 431 N TYR A 31 -4.858 -3.777 1.503 1.00 0.00 N ATOM 432 CA TYR A 31 -5.005 -2.347 1.749 1.00 0.00 C ATOM 433 C TYR A 31 -3.684 -1.736 2.205 1.00 0.00 C ATOM 434 O TYR A 31 -2.712 -2.449 2.457 1.00 0.00 O ATOM 435 CB TYR A 31 -6.085 -2.098 2.803 1.00 0.00 C ATOM 436 CG TYR A 31 -7.493 -2.149 2.253 1.00 0.00 C ATOM 437 CD1 TYR A 31 -7.999 -3.316 1.695 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.315 -1.030 2.291 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.285 -3.367 1.191 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.602 -1.072 1.790 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.082 -2.243 1.241 1.00 0.00 C ATOM 442 OH TYR A 31 -11.363 -2.289 0.740 1.00 0.00 O ATOM 0 H TYR A 31 -4.447 -4.298 2.278 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.302 -1.871 0.814 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.986 -2.841 3.594 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.917 -1.122 3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.377 -4.198 1.654 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.942 -0.112 2.719 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.663 -4.282 0.760 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.229 -0.193 1.828 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.790 -1.414 0.853 1.00 0.00 H new ATOM 452 N CYS A 32 -3.656 -0.411 2.309 1.00 0.00 N ATOM 453 CA CYS A 32 -2.454 0.297 2.736 1.00 0.00 C ATOM 454 C CYS A 32 -2.631 0.866 4.139 1.00 0.00 C ATOM 455 O CYS A 32 -3.592 1.586 4.411 1.00 0.00 O ATOM 456 CB CYS A 32 -2.123 1.424 1.755 1.00 0.00 C ATOM 457 SG CYS A 32 -2.324 0.972 0.000 1.00 0.00 S ATOM 0 H CYS A 32 -4.451 0.194 2.104 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.629 -0.415 2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.762 2.280 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.094 1.744 1.920 1.00 0.00 H new ATOM 462 N THR A 33 -1.700 0.538 5.029 1.00 0.00 N ATOM 463 CA THR A 33 -1.756 1.018 6.405 1.00 0.00 C ATOM 464 C THR A 33 -0.896 2.266 6.588 1.00 0.00 C ATOM 465 O THR A 33 -0.482 2.586 7.702 1.00 0.00 O ATOM 466 CB THR A 33 -1.294 -0.078 7.367 1.00 0.00 C ATOM 467 OG1 THR A 33 0.092 -0.328 7.214 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.022 -1.390 7.173 1.00 0.00 C ATOM 0 H THR A 33 -0.898 -0.058 4.822 1.00 0.00 H new ATOM 0 HA THR A 33 -2.791 1.279 6.628 1.00 0.00 H new ATOM 0 HB THR A 33 -1.519 0.299 8.365 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.369 -1.030 7.839 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.646 -2.123 7.886 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.090 -1.241 7.334 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.855 -1.752 6.159 1.00 0.00 H new ATOM 476 N GLY A 34 -0.631 2.969 5.489 1.00 0.00 N ATOM 477 CA GLY A 34 0.176 4.175 5.554 1.00 0.00 C ATOM 478 C GLY A 34 1.500 3.956 6.262 1.00 0.00 C ATOM 479 O GLY A 34 2.075 4.891 6.820 1.00 0.00 O ATOM 0 H GLY A 34 -0.961 2.725 4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.365 4.536 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.384 4.954 6.071 1.00 0.00 H new ATOM 483 N ARG A 35 1.985 2.718 6.241 1.00 0.00 N ATOM 484 CA ARG A 35 3.248 2.381 6.887 1.00 0.00 C ATOM 485 C ARG A 35 4.320 2.055 5.852 1.00 0.00 C ATOM 486 O ARG A 35 5.501 2.336 6.056 1.00 0.00 O ATOM 487 CB ARG A 35 3.059 1.195 7.837 1.00 0.00 C ATOM 488 CG ARG A 35 2.931 1.600 9.296 1.00 0.00 C ATOM 489 CD ARG A 35 1.745 2.524 9.516 1.00 0.00 C ATOM 490 NE ARG A 35 0.554 1.795 9.945 1.00 0.00 N ATOM 491 CZ ARG A 35 -0.500 2.369 10.521 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.515 3.678 10.738 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.542 1.632 10.880 1.00 0.00 N ATOM 0 H ARG A 35 1.522 1.932 5.784 1.00 0.00 H new ATOM 0 HA ARG A 35 3.576 3.248 7.461 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.167 0.642 7.542 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.905 0.516 7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.819 0.709 9.913 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.846 2.098 9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.002 3.271 10.267 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.528 3.061 8.593 1.00 0.00 H new ATOM 0 HE ARG A 35 0.528 0.787 9.794 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.284 4.250 10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.325 4.112 11.180 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.536 0.625 10.715 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.350 2.072 11.321 1.00 0.00 H new ATOM 507 N SER A 36 3.900 1.460 4.740 1.00 0.00 N ATOM 508 CA SER A 36 4.824 1.095 3.673 1.00 0.00 C ATOM 509 C SER A 36 4.100 1.003 2.333 1.00 0.00 C ATOM 510 O SER A 36 2.872 0.938 2.283 1.00 0.00 O ATOM 511 CB SER A 36 5.504 -0.237 3.991 1.00 0.00 C ATOM 512 OG SER A 36 6.110 -0.208 5.272 1.00 0.00 O ATOM 0 H SER A 36 2.926 1.221 4.555 1.00 0.00 H new ATOM 0 HA SER A 36 5.583 1.874 3.602 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.770 -1.042 3.951 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.257 -0.454 3.234 1.00 0.00 H new ATOM 0 HG SER A 36 6.536 -1.072 5.452 1.00 0.00 H new ATOM 518 N CYS A 37 4.870 0.996 1.250 1.00 0.00 N ATOM 519 CA CYS A 37 4.303 0.911 -0.091 1.00 0.00 C ATOM 520 C CYS A 37 3.760 -0.488 -0.367 1.00 0.00 C ATOM 521 O CYS A 37 2.843 -0.660 -1.170 1.00 0.00 O ATOM 522 CB CYS A 37 5.359 1.276 -1.136 1.00 0.00 C ATOM 523 SG CYS A 37 6.325 2.766 -0.730 1.00 0.00 S ATOM 0 H CYS A 37 5.888 1.048 1.275 1.00 0.00 H new ATOM 0 HA CYS A 37 3.477 1.619 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.042 0.435 -1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.867 1.426 -2.097 1.00 0.00 H new ATOM 528 N GLU A 38 4.332 -1.484 0.302 1.00 0.00 N ATOM 529 CA GLU A 38 3.903 -2.867 0.127 1.00 0.00 C ATOM 530 C GLU A 38 2.456 -3.050 0.571 1.00 0.00 C ATOM 531 O GLU A 38 1.924 -2.246 1.337 1.00 0.00 O ATOM 532 CB GLU A 38 4.814 -3.809 0.916 1.00 0.00 C ATOM 533 CG GLU A 38 6.051 -4.246 0.147 1.00 0.00 C ATOM 534 CD GLU A 38 5.755 -5.342 -0.858 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.627 -6.214 -1.058 1.00 0.00 O ATOM 536 OE2 GLU A 38 4.652 -5.329 -1.443 1.00 0.00 O ATOM 0 H GLU A 38 5.093 -1.359 0.970 1.00 0.00 H new ATOM 0 HA GLU A 38 3.971 -3.110 -0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.125 -3.314 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.245 -4.693 1.205 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.474 -3.386 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.806 -4.597 0.850 1.00 0.00 H new ATOM 543 N CYS A 39 1.823 -4.114 0.085 1.00 0.00 N ATOM 544 CA CYS A 39 0.437 -4.404 0.432 1.00 0.00 C ATOM 545 C CYS A 39 0.343 -5.665 1.289 1.00 0.00 C ATOM 546 O CYS A 39 0.252 -6.775 0.765 1.00 0.00 O ATOM 547 CB CYS A 39 -0.403 -4.574 -0.836 1.00 0.00 C ATOM 548 SG CYS A 39 -0.525 -3.067 -1.853 1.00 0.00 S ATOM 0 H CYS A 39 2.249 -4.789 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 39 0.049 -3.564 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.027 -5.373 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.407 -4.892 -0.554 1.00 0.00 H new ATOM 553 N PRO A 40 0.365 -5.511 2.625 1.00 0.00 N ATOM 554 CA PRO A 40 0.283 -6.644 3.553 1.00 0.00 C ATOM 555 C PRO A 40 -0.877 -7.579 3.227 1.00 0.00 C ATOM 556 O PRO A 40 -1.936 -7.139 2.778 1.00 0.00 O ATOM 557 CB PRO A 40 0.065 -5.975 4.910 1.00 0.00 C ATOM 558 CG PRO A 40 0.683 -4.627 4.769 1.00 0.00 C ATOM 559 CD PRO A 40 0.472 -4.221 3.336 1.00 0.00 C ATOM 0 HA PRO A 40 1.173 -7.271 3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.996 -5.901 5.150 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.534 -6.544 5.712 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.219 -3.912 5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.745 -4.657 5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.430 -3.621 3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.303 -3.624 2.961 1.00 0.00 H new ATOM 567 N SER A 41 -0.670 -8.872 3.456 1.00 0.00 N ATOM 568 CA SER A 41 -1.698 -9.871 3.188 1.00 0.00 C ATOM 569 C SER A 41 -2.957 -9.594 4.005 1.00 0.00 C ATOM 570 O SER A 41 -4.063 -9.951 3.598 1.00 0.00 O ATOM 571 CB SER A 41 -1.171 -11.272 3.502 1.00 0.00 C ATOM 572 OG SER A 41 -0.613 -11.328 4.803 1.00 0.00 O ATOM 0 H SER A 41 0.201 -9.252 3.827 1.00 0.00 H new ATOM 0 HA SER A 41 -1.955 -9.814 2.130 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.982 -11.996 3.419 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.417 -11.553 2.767 1.00 0.00 H new ATOM 0 HG SER A 41 -0.285 -12.234 4.980 1.00 0.00 H new ATOM 578 N TYR A 42 -2.782 -8.957 5.158 1.00 0.00 N ATOM 579 CA TYR A 42 -3.905 -8.634 6.031 1.00 0.00 C ATOM 580 C TYR A 42 -4.289 -7.161 5.903 1.00 0.00 C ATOM 581 O TYR A 42 -3.729 -6.305 6.587 1.00 0.00 O ATOM 582 CB TYR A 42 -3.557 -8.958 7.486 1.00 0.00 C ATOM 583 CG TYR A 42 -2.179 -8.493 7.900 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.992 -7.246 8.483 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.066 -9.301 7.709 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.734 -6.817 8.863 1.00 0.00 C ATOM 587 CE2 TYR A 42 0.195 -8.880 8.086 1.00 0.00 C ATOM 588 CZ TYR A 42 0.356 -7.638 8.663 1.00 0.00 C ATOM 589 OH TYR A 42 1.610 -7.215 9.040 1.00 0.00 O ATOM 0 H TYR A 42 -1.874 -8.654 5.510 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.757 -9.241 5.725 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.298 -8.496 8.139 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.627 -10.035 7.636 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.844 -6.601 8.642 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.188 -10.275 7.258 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.605 -5.844 9.314 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.050 -9.521 7.929 1.00 0.00 H new ATOM 0 HH TYR A 42 2.267 -7.912 8.831 1.00 0.00 H new ATOM 599 N PRO A 43 -5.253 -6.844 5.020 1.00 0.00 N ATOM 600 CA PRO A 43 -5.706 -5.464 4.810 1.00 0.00 C ATOM 601 C PRO A 43 -6.439 -4.905 6.025 1.00 0.00 C ATOM 602 O PRO A 43 -7.657 -5.041 6.144 1.00 0.00 O ATOM 603 CB PRO A 43 -6.657 -5.576 3.616 1.00 0.00 C ATOM 604 CG PRO A 43 -7.127 -6.988 3.634 1.00 0.00 C ATOM 605 CD PRO A 43 -5.977 -7.800 4.161 1.00 0.00 C ATOM 0 HA PRO A 43 -4.871 -4.783 4.642 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.491 -4.880 3.708 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.148 -5.341 2.681 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.006 -7.099 4.269 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.412 -7.317 2.635 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.322 -8.667 4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.346 -8.174 3.355 1.00 0.00 H new ATOM 613 N GLY A 44 -5.690 -4.276 6.923 1.00 0.00 N ATOM 614 CA GLY A 44 -6.285 -3.705 8.117 1.00 0.00 C ATOM 615 C GLY A 44 -6.887 -2.336 7.868 1.00 0.00 C ATOM 616 O GLY A 44 -6.146 -1.433 7.428 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.101 -2.168 8.111 1.00 0.00 O ATOM 0 H GLY A 44 -4.681 -4.151 6.846 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.059 -4.376 8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.527 -3.629 8.896 1.00 0.00 H new TER 621 GLY A 44