USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -71:sc= 0.00431 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.55) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= -0.714 (180deg=-3.23!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= -1.17! (180deg=-3.29!) USER MOD Single : A 38 MET CE :methyl -142:sc= -0.46 (180deg=-1.87!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -20.945 -10.389 -10.325 1.00 0.00 N ATOM 2 CA THR A 1 -21.519 -9.685 -9.182 1.00 0.00 C ATOM 3 C THR A 1 -22.467 -8.599 -9.635 1.00 0.00 C ATOM 4 O THR A 1 -22.533 -8.247 -10.795 1.00 0.00 O ATOM 5 CB THR A 1 -20.387 -9.091 -8.277 1.00 0.00 C ATOM 6 OG1 THR A 1 -20.616 -9.418 -6.913 1.00 0.00 O ATOM 7 CG2 THR A 1 -20.238 -7.554 -8.287 1.00 0.00 C ATOM 0 H1 THR A 1 -20.298 -11.130 -9.987 1.00 0.00 H new ATOM 0 H2 THR A 1 -21.707 -10.824 -10.883 1.00 0.00 H new ATOM 0 H3 THR A 1 -20.421 -9.716 -10.920 1.00 0.00 H new ATOM 0 HA THR A 1 -22.089 -10.403 -8.593 1.00 0.00 H new ATOM 0 HB THR A 1 -19.487 -9.532 -8.706 1.00 0.00 H new ATOM 0 HG1 THR A 1 -19.899 -9.041 -6.361 1.00 0.00 H new ATOM 0 HG21 THR A 1 -19.423 -7.263 -7.624 1.00 0.00 H new ATOM 0 HG22 THR A 1 -20.019 -7.216 -9.300 1.00 0.00 H new ATOM 0 HG23 THR A 1 -21.166 -7.096 -7.944 1.00 0.00 H new ATOM 17 N PRO A 2 -23.222 -8.063 -8.694 1.00 0.00 N ATOM 18 CA PRO A 2 -24.199 -6.901 -8.866 1.00 0.00 C ATOM 19 C PRO A 2 -23.598 -5.648 -9.466 1.00 0.00 C ATOM 20 O PRO A 2 -22.516 -5.662 -10.067 1.00 0.00 O ATOM 21 CB PRO A 2 -24.716 -6.557 -7.474 1.00 0.00 C ATOM 22 CG PRO A 2 -24.610 -7.912 -6.755 1.00 0.00 C ATOM 23 CD PRO A 2 -23.286 -8.483 -7.273 1.00 0.00 C ATOM 0 HA PRO A 2 -24.971 -7.225 -9.563 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.111 -5.790 -6.991 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.741 -6.186 -7.499 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.600 -7.793 -5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.451 -8.562 -6.997 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -22.439 -8.094 -6.707 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.260 -9.569 -7.180 1.00 0.00 H new ATOM 31 N ASP A 3 -24.285 -4.535 -9.287 1.00 0.00 N ATOM 32 CA ASP A 3 -23.784 -3.234 -9.723 1.00 0.00 C ATOM 33 C ASP A 3 -22.375 -3.003 -9.230 1.00 0.00 C ATOM 34 O ASP A 3 -22.133 -2.719 -8.050 1.00 0.00 O ATOM 35 CB ASP A 3 -24.747 -2.106 -9.267 1.00 0.00 C ATOM 36 CG ASP A 3 -24.304 -0.664 -9.555 1.00 0.00 C ATOM 37 OD1 ASP A 3 -23.708 -0.341 -10.572 1.00 0.00 O ATOM 38 OD2 ASP A 3 -24.670 0.209 -8.569 1.00 0.00 O ATOM 0 H ASP A 3 -25.201 -4.501 -8.839 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.747 -3.221 -10.812 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -25.712 -2.268 -9.747 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -24.904 -2.206 -8.193 1.00 0.00 H new ATOM 43 N VAL A 4 -21.418 -3.112 -10.133 1.00 0.00 N ATOM 44 CA VAL A 4 -20.015 -2.880 -9.807 1.00 0.00 C ATOM 45 C VAL A 4 -19.589 -1.485 -10.203 1.00 0.00 C ATOM 46 O VAL A 4 -18.468 -1.255 -10.676 1.00 0.00 O ATOM 47 CB VAL A 4 -19.112 -3.965 -10.518 1.00 0.00 C ATOM 48 CG1 VAL A 4 -18.806 -3.729 -12.023 1.00 0.00 C ATOM 49 CG2 VAL A 4 -17.732 -4.170 -9.848 1.00 0.00 C ATOM 0 H VAL A 4 -21.585 -3.362 -11.108 1.00 0.00 H new ATOM 0 HA VAL A 4 -19.890 -2.969 -8.728 1.00 0.00 H new ATOM 0 HB VAL A 4 -19.753 -4.840 -10.412 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.179 -4.538 -12.398 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -19.740 -3.703 -12.584 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -18.284 -2.780 -12.144 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -17.172 -4.929 -10.394 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.178 -3.231 -9.861 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -17.873 -4.494 -8.817 1.00 0.00 H new ATOM 59 N SER A 5 -20.479 -0.529 -10.016 1.00 0.00 N ATOM 60 CA SER A 5 -20.154 0.882 -10.207 1.00 0.00 C ATOM 61 C SER A 5 -20.086 1.606 -8.883 1.00 0.00 C ATOM 62 O SER A 5 -19.304 2.547 -8.692 1.00 0.00 O ATOM 63 CB SER A 5 -21.162 1.555 -11.172 1.00 0.00 C ATOM 64 OG SER A 5 -20.753 1.483 -12.543 1.00 0.00 O ATOM 0 H SER A 5 -21.443 -0.701 -9.729 1.00 0.00 H new ATOM 0 HA SER A 5 -19.167 0.944 -10.665 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.136 1.078 -11.063 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.286 2.600 -10.889 1.00 0.00 H new ATOM 0 HG SER A 5 -21.424 1.920 -13.108 1.00 0.00 H new ATOM 70 N SER A 6 -20.905 1.176 -7.942 1.00 0.00 N ATOM 71 CA SER A 6 -20.866 1.705 -6.582 1.00 0.00 C ATOM 72 C SER A 6 -20.708 0.593 -5.571 1.00 0.00 C ATOM 73 O SER A 6 -21.283 0.621 -4.474 1.00 0.00 O ATOM 74 CB SER A 6 -22.121 2.565 -6.289 1.00 0.00 C ATOM 75 OG SER A 6 -23.284 1.777 -6.011 1.00 0.00 O ATOM 0 H SER A 6 -21.612 0.456 -8.091 1.00 0.00 H new ATOM 0 HA SER A 6 -19.993 2.352 -6.494 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.918 3.217 -5.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.321 3.210 -7.145 1.00 0.00 H new ATOM 0 HG SER A 6 -23.586 1.339 -6.834 1.00 0.00 H new ATOM 81 N ALA A 7 -19.938 -0.417 -5.930 1.00 0.00 N ATOM 82 CA ALA A 7 -19.572 -1.481 -4.995 1.00 0.00 C ATOM 83 C ALA A 7 -18.188 -1.282 -4.418 1.00 0.00 C ATOM 84 O ALA A 7 -17.849 -1.796 -3.343 1.00 0.00 O ATOM 85 CB ALA A 7 -19.713 -2.818 -5.743 1.00 0.00 C ATOM 0 H ALA A 7 -19.549 -0.529 -6.866 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.237 -1.469 -4.132 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -19.448 -3.638 -5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.743 -2.941 -6.077 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.048 -2.824 -6.607 1.00 0.00 H new ATOM 91 N LEU A 8 -17.368 -0.521 -5.117 1.00 0.00 N ATOM 92 CA LEU A 8 -16.061 -0.113 -4.613 1.00 0.00 C ATOM 93 C LEU A 8 -16.195 0.894 -3.494 1.00 0.00 C ATOM 94 O LEU A 8 -15.329 1.007 -2.613 1.00 0.00 O ATOM 95 CB LEU A 8 -15.185 0.456 -5.766 1.00 0.00 C ATOM 96 CG LEU A 8 -13.718 0.849 -5.444 1.00 0.00 C ATOM 97 CD1 LEU A 8 -12.858 0.767 -6.713 1.00 0.00 C ATOM 98 CD2 LEU A 8 -13.600 2.254 -4.829 1.00 0.00 C ATOM 0 H LEU A 8 -17.584 -0.166 -6.049 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.567 -0.996 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -15.164 -0.285 -6.565 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.687 1.338 -6.162 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.357 0.138 -4.701 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.831 1.045 -6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -12.878 -0.251 -7.101 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.254 1.449 -7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.552 2.475 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.997 2.991 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.167 2.293 -3.899 1.00 0.00 H new ATOM 110 N ASP A 9 -17.265 1.666 -3.519 1.00 0.00 N ATOM 111 CA ASP A 9 -17.552 2.628 -2.458 1.00 0.00 C ATOM 112 C ASP A 9 -17.514 1.967 -1.099 1.00 0.00 C ATOM 113 O ASP A 9 -17.060 2.553 -0.105 1.00 0.00 O ATOM 114 CB ASP A 9 -18.909 3.331 -2.718 1.00 0.00 C ATOM 115 CG ASP A 9 -19.424 4.267 -1.615 1.00 0.00 C ATOM 116 OD1 ASP A 9 -19.989 3.864 -0.609 1.00 0.00 O ATOM 117 OD2 ASP A 9 -19.170 5.585 -1.877 1.00 0.00 O ATOM 0 H ASP A 9 -17.958 1.649 -4.267 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.775 3.392 -2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -18.823 3.907 -3.640 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.662 2.563 -2.891 1.00 0.00 H new ATOM 122 N LYS A 10 -18.013 0.748 -1.024 1.00 0.00 N ATOM 123 CA LYS A 10 -18.041 0.001 0.231 1.00 0.00 C ATOM 124 C LYS A 10 -16.671 -0.037 0.867 1.00 0.00 C ATOM 125 O LYS A 10 -16.511 0.119 2.085 1.00 0.00 O ATOM 126 CB LYS A 10 -18.571 -1.436 -0.029 1.00 0.00 C ATOM 127 CG LYS A 10 -19.549 -1.938 1.063 1.00 0.00 C ATOM 128 CD LYS A 10 -19.171 -3.277 1.702 1.00 0.00 C ATOM 129 CE LYS A 10 -19.778 -4.421 0.879 1.00 0.00 C ATOM 130 NZ LYS A 10 -20.016 -5.582 1.754 1.00 0.00 N ATOM 0 H LYS A 10 -18.408 0.247 -1.819 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.712 0.505 0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -19.074 -1.460 -0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.726 -2.121 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.613 -1.183 1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.543 -2.029 0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -18.087 -3.380 1.744 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.535 -3.319 2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -20.714 -4.098 0.422 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -19.105 -4.696 0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -20.427 -6.358 1.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.115 -5.894 2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -20.674 -5.315 2.514 1.00 0.00 H new ATOM 144 N LEU A 11 -15.654 -0.220 0.046 1.00 0.00 N ATOM 145 CA LEU A 11 -14.269 -0.133 0.503 1.00 0.00 C ATOM 146 C LEU A 11 -13.906 1.298 0.834 1.00 0.00 C ATOM 147 O LEU A 11 -14.200 1.791 1.937 1.00 0.00 O ATOM 148 CB LEU A 11 -13.315 -0.763 -0.554 1.00 0.00 C ATOM 149 CG LEU A 11 -13.382 -2.301 -0.764 1.00 0.00 C ATOM 150 CD1 LEU A 11 -12.383 -2.729 -1.848 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.114 -3.091 0.528 1.00 0.00 C ATOM 0 H LEU A 11 -15.756 -0.431 -0.947 1.00 0.00 H new ATOM 0 HA LEU A 11 -14.156 -0.706 1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.515 -0.285 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.292 -0.507 -0.277 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.399 -2.532 -1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.438 -3.809 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.627 -2.229 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.374 -2.454 -1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.174 -4.159 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.119 -2.849 0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.859 -2.825 1.278 1.00 0.00 H new ATOM 163 N LYS A 12 -13.303 2.006 -0.101 1.00 0.00 N ATOM 164 CA LYS A 12 -12.824 3.369 0.126 1.00 0.00 C ATOM 165 C LYS A 12 -11.822 3.423 1.258 1.00 0.00 C ATOM 166 O LYS A 12 -10.601 3.362 1.034 1.00 0.00 O ATOM 167 CB LYS A 12 -14.043 4.300 0.385 1.00 0.00 C ATOM 168 CG LYS A 12 -13.640 5.748 0.759 1.00 0.00 C ATOM 169 CD LYS A 12 -13.614 6.734 -0.413 1.00 0.00 C ATOM 170 CE LYS A 12 -12.157 7.017 -0.803 1.00 0.00 C ATOM 171 NZ LYS A 12 -12.051 7.105 -2.270 1.00 0.00 N ATOM 0 H LYS A 12 -13.128 1.658 -1.044 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.299 3.718 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.669 4.323 -0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.648 3.880 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.335 6.120 1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.652 5.727 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.157 6.321 -1.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.115 7.661 -0.135 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.821 7.948 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.508 6.226 -0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.064 7.297 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.355 6.206 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.659 7.875 -2.616 1.00 0.00 H new ATOM 185 N GLU A 13 -12.291 3.573 2.481 1.00 0.00 N ATOM 186 CA GLU A 13 -11.455 3.500 3.678 1.00 0.00 C ATOM 187 C GLU A 13 -10.404 2.415 3.595 1.00 0.00 C ATOM 188 O GLU A 13 -9.208 2.693 3.416 1.00 0.00 O ATOM 189 CB GLU A 13 -12.387 3.269 4.904 1.00 0.00 C ATOM 190 CG GLU A 13 -11.698 3.046 6.291 1.00 0.00 C ATOM 191 CD GLU A 13 -12.315 3.710 7.524 1.00 0.00 C ATOM 192 OE1 GLU A 13 -13.207 4.696 7.228 1.00 0.00 O ATOM 193 OE2 GLU A 13 -12.031 3.384 8.669 1.00 0.00 O ATOM 0 H GLU A 13 -13.275 3.752 2.681 1.00 0.00 H new ATOM 0 HA GLU A 13 -10.908 4.438 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -13.051 4.129 4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.013 2.402 4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.662 1.972 6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.667 3.390 6.209 1.00 0.00 H new ATOM 200 N PHE A 14 -10.807 1.173 3.772 1.00 0.00 N ATOM 201 CA PHE A 14 -9.898 0.028 3.851 1.00 0.00 C ATOM 202 C PHE A 14 -8.765 0.028 2.846 1.00 0.00 C ATOM 203 O PHE A 14 -7.709 -0.601 3.112 1.00 0.00 O ATOM 204 CB PHE A 14 -10.705 -1.300 3.667 1.00 0.00 C ATOM 205 CG PHE A 14 -9.932 -2.484 3.066 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.163 -3.302 3.904 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.006 -2.775 1.702 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.507 -4.415 3.390 1.00 0.00 C ATOM 209 CE2 PHE A 14 -9.349 -3.891 1.188 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.598 -4.708 2.031 1.00 0.00 C ATOM 0 H PHE A 14 -11.790 0.918 3.868 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.439 0.107 4.837 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.094 -1.602 4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.565 -1.093 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.079 -3.067 4.955 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.574 -2.134 1.044 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.928 -5.051 4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.422 -4.123 0.136 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.086 -5.570 1.630 1.00 0.00 H new ATOM 220 N GLY A 15 -8.879 0.703 1.721 1.00 0.00 N ATOM 221 CA GLY A 15 -7.827 0.723 0.707 1.00 0.00 C ATOM 222 C GLY A 15 -6.808 1.797 1.012 1.00 0.00 C ATOM 223 O GLY A 15 -5.590 1.592 0.928 1.00 0.00 O ATOM 0 H GLY A 15 -9.701 1.256 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.336 -0.249 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.266 0.900 -0.275 1.00 0.00 H new ATOM 227 N ASN A 16 -7.294 2.963 1.399 1.00 0.00 N ATOM 228 CA ASN A 16 -6.441 4.047 1.875 1.00 0.00 C ATOM 229 C ASN A 16 -5.498 3.568 2.954 1.00 0.00 C ATOM 230 O ASN A 16 -4.356 4.032 3.074 1.00 0.00 O ATOM 231 CB ASN A 16 -7.328 5.214 2.400 1.00 0.00 C ATOM 232 CG ASN A 16 -6.653 6.250 3.306 1.00 0.00 C ATOM 233 OD1 ASN A 16 -5.457 6.491 3.245 1.00 0.00 O ATOM 234 ND2 ASN A 16 -7.384 6.897 4.173 1.00 0.00 N ATOM 0 H ASN A 16 -8.289 3.189 1.394 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.833 4.403 1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.744 5.737 1.539 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.167 4.782 2.946 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.955 7.591 4.785 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.384 6.709 4.238 1.00 0.00 H new ATOM 241 N THR A 17 -5.969 2.650 3.778 1.00 0.00 N ATOM 242 CA THR A 17 -5.189 2.152 4.907 1.00 0.00 C ATOM 243 C THR A 17 -3.855 1.615 4.446 1.00 0.00 C ATOM 244 O THR A 17 -2.795 1.928 5.004 1.00 0.00 O ATOM 245 CB THR A 17 -5.987 1.054 5.689 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.207 1.586 6.190 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.289 0.454 6.929 1.00 0.00 C ATOM 0 H THR A 17 -6.894 2.229 3.689 1.00 0.00 H new ATOM 0 HA THR A 17 -5.002 2.986 5.583 1.00 0.00 H new ATOM 0 HB THR A 17 -6.105 0.271 4.940 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.694 0.887 6.674 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.938 -0.293 7.386 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.352 -0.014 6.628 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.084 1.246 7.650 1.00 0.00 H new ATOM 255 N LEU A 18 -3.884 0.812 3.399 1.00 0.00 N ATOM 256 CA LEU A 18 -2.665 0.266 2.809 1.00 0.00 C ATOM 257 C LEU A 18 -1.773 1.370 2.291 1.00 0.00 C ATOM 258 O LEU A 18 -0.540 1.315 2.391 1.00 0.00 O ATOM 259 CB LEU A 18 -3.011 -0.745 1.678 1.00 0.00 C ATOM 260 CG LEU A 18 -4.179 -1.738 1.919 1.00 0.00 C ATOM 261 CD1 LEU A 18 -3.913 -3.056 1.178 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.419 -2.023 3.411 1.00 0.00 C ATOM 0 H LEU A 18 -4.743 0.519 2.933 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.119 -0.266 3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.239 -0.174 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.115 -1.329 1.467 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.081 -1.265 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.739 -3.745 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.825 -2.861 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.987 -3.499 1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.247 -2.723 3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.519 -2.455 3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.661 -1.093 3.925 1.00 0.00 H new ATOM 274 N GLU A 19 -2.383 2.409 1.751 1.00 0.00 N ATOM 275 CA GLU A 19 -1.640 3.504 1.130 1.00 0.00 C ATOM 276 C GLU A 19 -1.430 4.656 2.084 1.00 0.00 C ATOM 277 O GLU A 19 -1.371 5.829 1.683 1.00 0.00 O ATOM 278 CB GLU A 19 -2.425 3.965 -0.132 1.00 0.00 C ATOM 279 CG GLU A 19 -1.621 4.707 -1.249 1.00 0.00 C ATOM 280 CD GLU A 19 -1.137 3.900 -2.456 1.00 0.00 C ATOM 281 OE1 GLU A 19 -1.975 2.887 -2.811 1.00 0.00 O ATOM 282 OE2 GLU A 19 -0.093 4.146 -3.046 1.00 0.00 O ATOM 0 H GLU A 19 -3.396 2.523 1.727 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.647 3.152 0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.890 3.086 -0.579 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.232 4.621 0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.244 5.520 -1.622 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.748 5.162 -0.782 1.00 0.00 H new ATOM 289 N ASP A 20 -1.306 4.353 3.362 1.00 0.00 N ATOM 290 CA ASP A 20 -0.944 5.351 4.364 1.00 0.00 C ATOM 291 C ASP A 20 0.182 4.855 5.241 1.00 0.00 C ATOM 292 O ASP A 20 1.176 5.550 5.486 1.00 0.00 O ATOM 293 CB ASP A 20 -2.189 5.756 5.195 1.00 0.00 C ATOM 294 CG ASP A 20 -2.344 7.249 5.522 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.855 7.768 6.514 1.00 0.00 O ATOM 296 OD2 ASP A 20 -3.061 7.926 4.576 1.00 0.00 O ATOM 0 H ASP A 20 -1.451 3.416 3.738 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.581 6.243 3.853 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.079 5.432 4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.166 5.203 6.134 1.00 0.00 H new ATOM 301 N LYS A 21 0.031 3.647 5.751 1.00 0.00 N ATOM 302 CA LYS A 21 1.011 3.062 6.663 1.00 0.00 C ATOM 303 C LYS A 21 2.112 2.350 5.911 1.00 0.00 C ATOM 304 O LYS A 21 3.224 2.150 6.427 1.00 0.00 O ATOM 305 CB LYS A 21 0.289 2.095 7.642 1.00 0.00 C ATOM 306 CG LYS A 21 0.452 0.597 7.285 1.00 0.00 C ATOM 307 CD LYS A 21 -0.859 -0.136 6.980 1.00 0.00 C ATOM 308 CE LYS A 21 -0.594 -1.246 5.955 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.155 -2.466 6.655 1.00 0.00 N ATOM 0 H LYS A 21 -0.766 3.043 5.550 1.00 0.00 H new ATOM 0 HA LYS A 21 1.482 3.864 7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.672 2.261 8.649 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.773 2.340 7.661 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.109 0.513 6.419 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.950 0.093 8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.272 -0.561 7.895 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.598 0.564 6.592 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.498 -1.449 5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.169 -0.926 5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.025 -3.219 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.718 -2.267 7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.898 -2.774 7.315 1.00 0.00 H new ATOM 323 N ALA A 22 1.833 1.945 4.687 1.00 0.00 N ATOM 324 CA ALA A 22 2.856 1.390 3.803 1.00 0.00 C ATOM 325 C ALA A 22 3.767 2.461 3.250 1.00 0.00 C ATOM 326 O ALA A 22 4.861 2.175 2.735 1.00 0.00 O ATOM 327 CB ALA A 22 2.132 0.603 2.696 1.00 0.00 C ATOM 0 H ALA A 22 0.901 1.988 4.274 1.00 0.00 H new ATOM 0 HA ALA A 22 3.513 0.721 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.867 0.173 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.542 -0.196 3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.474 1.274 2.143 1.00 0.00 H new ATOM 333 N ARG A 23 3.338 3.707 3.308 1.00 0.00 N ATOM 334 CA ARG A 23 4.192 4.839 2.956 1.00 0.00 C ATOM 335 C ARG A 23 5.423 4.889 3.831 1.00 0.00 C ATOM 336 O ARG A 23 6.544 5.140 3.364 1.00 0.00 O ATOM 337 CB ARG A 23 3.365 6.149 3.071 1.00 0.00 C ATOM 338 CG ARG A 23 3.262 6.975 1.762 1.00 0.00 C ATOM 339 CD ARG A 23 1.835 7.015 1.201 1.00 0.00 C ATOM 340 NE ARG A 23 1.643 8.312 0.504 1.00 0.00 N ATOM 341 CZ ARG A 23 0.803 8.531 -0.498 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.025 7.625 -1.014 1.00 0.00 N ATOM 343 NH2 ARG A 23 0.759 9.719 -0.988 1.00 0.00 N ATOM 0 H ARG A 23 2.396 3.968 3.598 1.00 0.00 H new ATOM 0 HA ARG A 23 4.539 4.722 1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.358 5.897 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.810 6.775 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.603 7.993 1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.931 6.549 1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.675 6.186 0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.108 6.905 2.005 1.00 0.00 H new ATOM 0 HE ARG A 23 2.205 9.101 0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.037 6.673 -0.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.597 7.866 -1.785 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.357 10.451 -0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.126 9.929 -1.760 1.00 0.00 H new ATOM 357 N GLU A 24 5.238 4.678 5.120 1.00 0.00 N ATOM 358 CA GLU A 24 6.313 4.853 6.094 1.00 0.00 C ATOM 359 C GLU A 24 7.287 3.699 6.044 1.00 0.00 C ATOM 360 O GLU A 24 8.509 3.870 6.137 1.00 0.00 O ATOM 361 CB GLU A 24 5.680 4.995 7.507 1.00 0.00 C ATOM 362 CG GLU A 24 4.494 6.006 7.660 1.00 0.00 C ATOM 363 CD GLU A 24 3.474 5.767 8.775 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.710 5.076 9.757 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.282 6.394 8.571 1.00 0.00 O ATOM 0 H GLU A 24 4.349 4.383 5.525 1.00 0.00 H new ATOM 0 HA GLU A 24 6.879 5.753 5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.329 4.012 7.820 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.467 5.289 8.202 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.920 6.998 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.953 6.029 6.714 1.00 0.00 H new ATOM 372 N LEU A 25 6.757 2.497 5.919 1.00 0.00 N ATOM 373 CA LEU A 25 7.575 1.298 5.748 1.00 0.00 C ATOM 374 C LEU A 25 8.342 1.326 4.446 1.00 0.00 C ATOM 375 O LEU A 25 9.377 0.657 4.293 1.00 0.00 O ATOM 376 CB LEU A 25 6.687 0.022 5.842 1.00 0.00 C ATOM 377 CG LEU A 25 6.965 -1.151 4.863 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.601 -2.487 5.526 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.202 -1.008 3.535 1.00 0.00 C ATOM 0 H LEU A 25 5.753 2.318 5.932 1.00 0.00 H new ATOM 0 HA LEU A 25 8.308 1.275 6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.772 -0.367 6.857 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.650 0.329 5.704 1.00 0.00 H new ATOM 0 HG LEU A 25 8.030 -1.125 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.799 -3.304 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.201 -2.622 6.426 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.544 -2.485 5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.434 -1.855 2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.130 -0.984 3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.501 -0.083 3.041 1.00 0.00 H new ATOM 391 N ILE A 26 7.854 2.077 3.477 1.00 0.00 N ATOM 392 CA ILE A 26 8.539 2.235 2.196 1.00 0.00 C ATOM 393 C ILE A 26 9.842 2.980 2.360 1.00 0.00 C ATOM 394 O ILE A 26 10.779 2.835 1.560 1.00 0.00 O ATOM 395 CB ILE A 26 7.601 2.922 1.122 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.647 1.942 0.367 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.397 3.739 0.058 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.299 2.534 -0.093 1.00 0.00 C ATOM 0 H ILE A 26 6.978 2.594 3.549 1.00 0.00 H new ATOM 0 HA ILE A 26 8.780 1.239 1.823 1.00 0.00 H new ATOM 0 HB ILE A 26 6.989 3.590 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.171 1.558 -0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.445 1.090 1.016 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.702 4.187 -0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.966 4.525 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.081 3.076 -0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.720 1.765 -0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.743 2.890 0.774 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.480 3.365 -0.774 1.00 0.00 H new ATOM 410 N SER A 27 9.922 3.813 3.380 1.00 0.00 N ATOM 411 CA SER A 27 11.174 4.473 3.742 1.00 0.00 C ATOM 412 C SER A 27 12.204 3.465 4.193 1.00 0.00 C ATOM 413 O SER A 27 13.405 3.587 3.916 1.00 0.00 O ATOM 414 CB SER A 27 10.934 5.563 4.816 1.00 0.00 C ATOM 415 OG SER A 27 11.854 5.478 5.910 1.00 0.00 O ATOM 0 H SER A 27 9.133 4.054 3.979 1.00 0.00 H new ATOM 0 HA SER A 27 11.567 4.969 2.854 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.017 6.546 4.353 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.916 5.474 5.196 1.00 0.00 H new ATOM 0 HG SER A 27 11.660 6.188 6.557 1.00 0.00 H new ATOM 421 N ARG A 28 11.752 2.453 4.909 1.00 0.00 N ATOM 422 CA ARG A 28 12.603 1.324 5.280 1.00 0.00 C ATOM 423 C ARG A 28 12.977 0.487 4.078 1.00 0.00 C ATOM 424 O ARG A 28 14.052 -0.134 4.032 1.00 0.00 O ATOM 425 CB ARG A 28 11.867 0.474 6.352 1.00 0.00 C ATOM 426 CG ARG A 28 12.619 -0.807 6.802 1.00 0.00 C ATOM 427 CD ARG A 28 11.669 -1.981 7.073 1.00 0.00 C ATOM 428 NE ARG A 28 12.453 -3.088 7.678 1.00 0.00 N ATOM 429 CZ ARG A 28 12.671 -3.258 8.975 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.220 -2.469 9.904 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.377 -4.273 9.329 1.00 0.00 N ATOM 0 H ARG A 28 10.793 2.384 5.251 1.00 0.00 H new ATOM 0 HA ARG A 28 13.537 1.703 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.686 1.098 7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.892 0.186 5.959 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.335 -1.094 6.032 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.191 -0.591 7.704 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.867 -1.673 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.200 -2.311 6.146 1.00 0.00 H new ATOM 0 HE ARG A 28 12.858 -3.775 7.042 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.658 -1.656 9.654 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.428 -2.663 10.883 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.745 -4.910 8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.569 -4.441 10.317 1.00 0.00 H new ATOM 445 N ILE A 29 12.111 0.443 3.085 1.00 0.00 N ATOM 446 CA ILE A 29 12.289 -0.444 1.938 1.00 0.00 C ATOM 447 C ILE A 29 13.462 0.001 1.094 1.00 0.00 C ATOM 448 O ILE A 29 14.251 -0.809 0.591 1.00 0.00 O ATOM 449 CB ILE A 29 10.962 -0.560 1.083 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.945 -1.627 1.601 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.236 -0.846 -0.426 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.490 -1.145 1.775 1.00 0.00 C ATOM 0 H ILE A 29 11.267 1.015 3.044 1.00 0.00 H new ATOM 0 HA ILE A 29 12.511 -1.442 2.315 1.00 0.00 H new ATOM 0 HB ILE A 29 10.511 0.425 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.948 -2.469 0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.300 -2.002 2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.289 -0.915 -0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.833 -0.037 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.778 -1.786 -0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.875 -1.968 2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.462 -0.326 2.494 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.104 -0.800 0.816 1.00 0.00 H new ATOM 464 N LYS A 30 13.598 1.304 0.931 1.00 0.00 N ATOM 465 CA LYS A 30 14.648 1.880 0.094 1.00 0.00 C ATOM 466 C LYS A 30 16.020 1.437 0.546 1.00 0.00 C ATOM 467 O LYS A 30 16.952 1.287 -0.261 1.00 0.00 O ATOM 468 CB LYS A 30 14.537 3.431 0.115 1.00 0.00 C ATOM 469 CG LYS A 30 15.782 4.131 0.713 1.00 0.00 C ATOM 470 CD LYS A 30 15.557 4.791 2.076 1.00 0.00 C ATOM 471 CE LYS A 30 15.504 6.314 1.900 1.00 0.00 C ATOM 472 NZ LYS A 30 16.585 6.741 0.995 1.00 0.00 N ATOM 0 H LYS A 30 12.990 1.995 1.370 1.00 0.00 H new ATOM 0 HA LYS A 30 14.512 1.523 -0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.382 3.790 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.657 3.717 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.583 3.397 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.127 4.890 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.627 4.432 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.361 4.520 2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.537 6.611 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.609 6.807 2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.900 7.697 1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.384 6.080 1.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 16.235 6.748 0.016 1.00 0.00 H new ATOM 486 N GLN A 31 16.178 1.214 1.836 1.00 0.00 N ATOM 487 CA GLN A 31 17.488 0.943 2.428 1.00 0.00 C ATOM 488 C GLN A 31 17.826 -0.529 2.460 1.00 0.00 C ATOM 489 O GLN A 31 18.562 -0.999 3.348 1.00 0.00 O ATOM 490 CB GLN A 31 17.499 1.530 3.860 1.00 0.00 C ATOM 491 CG GLN A 31 18.805 2.274 4.296 1.00 0.00 C ATOM 492 CD GLN A 31 19.192 2.297 5.780 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.772 1.354 6.295 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.879 3.329 6.521 1.00 0.00 N ATOM 0 H GLN A 31 15.410 1.214 2.507 1.00 0.00 H new ATOM 0 HA GLN A 31 18.250 1.413 1.807 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.664 2.224 3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.317 0.718 4.564 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.635 1.829 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.720 3.308 3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.394 4.126 6.107 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.120 3.337 7.512 1.00 0.00 H new ATOM 503 N SER A 32 17.290 -1.297 1.529 1.00 0.00 N ATOM 504 CA SER A 32 17.682 -2.696 1.369 1.00 0.00 C ATOM 505 C SER A 32 17.002 -3.338 0.183 1.00 0.00 C ATOM 506 O SER A 32 16.638 -4.525 0.207 1.00 0.00 O ATOM 507 CB SER A 32 17.410 -3.491 2.672 1.00 0.00 C ATOM 508 OG SER A 32 18.557 -4.211 3.136 1.00 0.00 O ATOM 0 H SER A 32 16.580 -0.980 0.868 1.00 0.00 H new ATOM 0 HA SER A 32 18.754 -2.719 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.081 -2.802 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.593 -4.192 2.500 1.00 0.00 H new ATOM 0 HG SER A 32 18.330 -4.692 3.959 1.00 0.00 H new ATOM 514 N GLU A 33 16.821 -2.579 -0.880 1.00 0.00 N ATOM 515 CA GLU A 33 16.298 -3.109 -2.139 1.00 0.00 C ATOM 516 C GLU A 33 17.084 -2.618 -3.332 1.00 0.00 C ATOM 517 O GLU A 33 16.584 -2.587 -4.468 1.00 0.00 O ATOM 518 CB GLU A 33 14.803 -2.688 -2.242 1.00 0.00 C ATOM 519 CG GLU A 33 13.737 -3.830 -2.148 1.00 0.00 C ATOM 520 CD GLU A 33 12.724 -3.986 -3.283 1.00 0.00 C ATOM 521 OE1 GLU A 33 12.498 -2.837 -3.979 1.00 0.00 O ATOM 522 OE2 GLU A 33 12.169 -5.046 -3.540 1.00 0.00 O ATOM 0 H GLU A 33 17.029 -1.581 -0.903 1.00 0.00 H new ATOM 0 HA GLU A 33 16.392 -4.195 -2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 33 14.598 -1.967 -1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 33 14.661 -2.169 -3.190 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.272 -4.774 -2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.178 -3.684 -1.224 1.00 0.00 H new ATOM 529 N LEU A 34 18.318 -2.209 -3.106 1.00 0.00 N ATOM 530 CA LEU A 34 19.122 -1.567 -4.142 1.00 0.00 C ATOM 531 C LEU A 34 19.342 -2.486 -5.320 1.00 0.00 C ATOM 532 O LEU A 34 19.373 -2.058 -6.483 1.00 0.00 O ATOM 533 CB LEU A 34 20.490 -1.094 -3.565 1.00 0.00 C ATOM 534 CG LEU A 34 21.394 -2.168 -2.898 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.845 -2.015 -3.373 1.00 0.00 C ATOM 536 CD2 LEU A 34 21.348 -2.111 -1.363 1.00 0.00 C ATOM 0 H LEU A 34 18.793 -2.309 -2.209 1.00 0.00 H new ATOM 0 HA LEU A 34 18.569 -0.696 -4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 34 21.056 -0.633 -4.375 1.00 0.00 H new ATOM 0 HB3 LEU A 34 20.294 -0.314 -2.829 1.00 0.00 H new ATOM 0 HG LEU A 34 21.002 -3.138 -3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 34 23.466 -2.774 -2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.888 -2.137 -4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 34 23.213 -1.025 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.998 -2.883 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 34 21.688 -1.132 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 34 20.326 -2.277 -1.023 1.00 0.00 H new ATOM 548 N SER A 35 19.478 -3.769 -5.046 1.00 0.00 N ATOM 549 CA SER A 35 19.896 -4.730 -6.064 1.00 0.00 C ATOM 550 C SER A 35 21.186 -4.278 -6.714 1.00 0.00 C ATOM 551 O SER A 35 21.484 -4.586 -7.875 1.00 0.00 O ATOM 552 CB SER A 35 18.777 -4.964 -7.108 1.00 0.00 C ATOM 553 OG SER A 35 18.069 -6.192 -6.901 1.00 0.00 O ATOM 0 H SER A 35 19.306 -4.177 -4.127 1.00 0.00 H new ATOM 0 HA SER A 35 20.082 -5.688 -5.580 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.072 -4.133 -7.070 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.214 -4.966 -8.107 1.00 0.00 H new ATOM 0 HG SER A 35 17.374 -6.288 -7.585 1.00 0.00 H new ATOM 559 N ALA A 36 21.966 -3.510 -5.974 1.00 0.00 N ATOM 560 CA ALA A 36 23.161 -2.861 -6.509 1.00 0.00 C ATOM 561 C ALA A 36 24.415 -3.512 -5.977 1.00 0.00 C ATOM 562 O ALA A 36 25.436 -2.858 -5.726 1.00 0.00 O ATOM 563 CB ALA A 36 23.076 -1.362 -6.166 1.00 0.00 C ATOM 0 H ALA A 36 21.794 -3.316 -4.988 1.00 0.00 H new ATOM 0 HA ALA A 36 23.210 -2.974 -7.592 1.00 0.00 H new ATOM 0 HB1 ALA A 36 23.957 -0.850 -6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 36 22.180 -0.936 -6.617 1.00 0.00 H new ATOM 0 HB3 ALA A 36 23.031 -1.238 -5.084 1.00 0.00 H new ATOM 569 N LYS A 37 24.367 -4.821 -5.815 1.00 0.00 N ATOM 570 CA LYS A 37 25.488 -5.573 -5.258 1.00 0.00 C ATOM 571 C LYS A 37 25.880 -5.033 -3.903 1.00 0.00 C ATOM 572 O LYS A 37 27.023 -4.618 -3.668 1.00 0.00 O ATOM 573 CB LYS A 37 26.685 -5.522 -6.247 1.00 0.00 C ATOM 574 CG LYS A 37 27.431 -6.873 -6.381 1.00 0.00 C ATOM 575 CD LYS A 37 27.924 -7.471 -5.061 1.00 0.00 C ATOM 576 CE LYS A 37 29.405 -7.849 -5.199 1.00 0.00 C ATOM 577 NZ LYS A 37 29.712 -8.114 -6.616 1.00 0.00 N ATOM 0 H LYS A 37 23.560 -5.394 -6.062 1.00 0.00 H new ATOM 0 HA LYS A 37 25.187 -6.611 -5.119 1.00 0.00 H new ATOM 0 HB2 LYS A 37 26.323 -5.217 -7.229 1.00 0.00 H new ATOM 0 HB3 LYS A 37 27.389 -4.758 -5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 37 26.768 -7.591 -6.863 1.00 0.00 H new ATOM 0 HG3 LYS A 37 28.286 -6.735 -7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 37 27.794 -6.753 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 37 27.334 -8.351 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.034 -7.042 -4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 37 29.624 -8.731 -4.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 30.521 -8.765 -6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 28.884 -8.544 -7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 29.948 -7.221 -7.093 1.00 0.00 H new ATOM 591 N MET A 38 24.936 -5.041 -2.980 1.00 0.00 N ATOM 592 CA MET A 38 25.202 -4.658 -1.596 1.00 0.00 C ATOM 593 C MET A 38 26.402 -5.394 -1.052 1.00 0.00 C ATOM 594 O MET A 38 26.602 -6.625 -1.291 1.00 0.00 O ATOM 595 CB MET A 38 23.944 -4.926 -0.724 1.00 0.00 C ATOM 596 CG MET A 38 23.624 -3.856 0.342 1.00 0.00 C ATOM 597 SD MET A 38 24.203 -4.409 1.954 1.00 0.00 S ATOM 598 CE MET A 38 23.145 -5.851 2.138 1.00 0.00 C ATOM 599 OXT MET A 38 27.201 -4.708 -0.341 1.00 0.00 O ATOM 0 H MET A 38 23.969 -5.310 -3.161 1.00 0.00 H new ATOM 0 HA MET A 38 25.429 -3.592 -1.566 1.00 0.00 H new ATOM 0 HB2 MET A 38 23.082 -5.023 -1.384 1.00 0.00 H new ATOM 0 HB3 MET A 38 24.071 -5.885 -0.222 1.00 0.00 H new ATOM 0 HG2 MET A 38 24.101 -2.912 0.078 1.00 0.00 H new ATOM 0 HG3 MET A 38 22.550 -3.672 0.375 1.00 0.00 H new ATOM 0 HE1 MET A 38 22.827 -5.938 3.177 1.00 0.00 H new ATOM 0 HE2 MET A 38 22.269 -5.744 1.498 1.00 0.00 H new ATOM 0 HE3 MET A 38 23.697 -6.746 1.851 1.00 0.00 H new TER 609 MET A 38