USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 26 ASN : amide:sc= 0.434 K(o=1.1,f=-2.8!) USER MOD Set 1.2: A 27 THR OG1 : rot -74:sc= 0.625 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.879 K(o=1.6,f=-5.1!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.748 K(o=1.6,f=-3.9!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -170:sc= 1.22 (180deg=-0.122) USER MOD Set 3.2: A 14 GLN : amide:sc= 1.12 K(o=2.3,f=-5.2) USER MOD Single : A 1 CYS N :NH3+ 136:sc= 0.0201 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.076 USER MOD Single : A 3 ASN : amide:sc=-0.00956 K(o=-0.0096,f=-2.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00893 USER MOD Single : A 13 SER OG : rot 69:sc= 0.082 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -76:sc= -0.0744 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 170:sc= 0.051 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.613 29.942 21.261 1.00 0.00 N ATOM 2 CA CYS A 1 44.664 28.739 22.120 1.00 0.00 C ATOM 3 C CYS A 1 45.765 28.900 23.169 1.00 0.00 C ATOM 4 O CYS A 1 46.847 29.355 22.821 1.00 0.00 O ATOM 5 CB CYS A 1 44.863 27.463 21.271 1.00 0.00 C ATOM 6 SG CYS A 1 45.227 25.959 22.219 1.00 0.00 S ATOM 0 H1 CYS A 1 44.518 29.654 20.266 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.797 30.527 21.531 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.488 30.491 21.381 1.00 0.00 H new ATOM 0 HA CYS A 1 43.712 28.630 22.639 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.962 27.293 20.681 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.677 27.637 20.567 1.00 0.00 H new ATOM 11 N SER A 2 45.489 28.517 24.420 1.00 0.00 N ATOM 12 CA SER A 2 46.408 28.564 25.563 1.00 0.00 C ATOM 13 C SER A 2 47.293 27.300 25.687 1.00 0.00 C ATOM 14 O SER A 2 48.528 27.394 25.697 1.00 0.00 O ATOM 15 CB SER A 2 45.585 28.734 26.849 1.00 0.00 C ATOM 16 OG SER A 2 44.476 27.853 26.850 1.00 0.00 O ATOM 0 H SER A 2 44.573 28.147 24.676 1.00 0.00 H new ATOM 0 HA SER A 2 47.082 29.406 25.405 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.213 28.538 27.718 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.238 29.764 26.932 1.00 0.00 H new ATOM 0 HG SER A 2 43.964 27.973 27.677 1.00 0.00 H new ATOM 22 N ASN A 3 46.693 26.101 25.720 1.00 0.00 N ATOM 23 CA ASN A 3 47.361 24.792 25.825 1.00 0.00 C ATOM 24 C ASN A 3 46.579 23.850 24.904 1.00 0.00 C ATOM 25 O ASN A 3 45.388 23.624 25.088 1.00 0.00 O ATOM 26 CB ASN A 3 47.430 24.328 27.308 1.00 0.00 C ATOM 27 CG ASN A 3 48.439 23.214 27.499 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.616 22.358 26.647 1.00 0.00 O ATOM 29 ND2 ASN A 3 49.118 23.211 28.622 1.00 0.00 N ATOM 0 H ASN A 3 45.678 26.012 25.672 1.00 0.00 H new ATOM 0 HA ASN A 3 48.403 24.820 25.507 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.697 25.174 27.942 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.446 23.987 27.629 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.811 22.483 28.797 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.953 23.937 29.320 1.00 0.00 H new ATOM 36 N LEU A 4 47.244 23.258 23.905 1.00 0.00 N ATOM 37 CA LEU A 4 46.700 22.296 22.923 1.00 0.00 C ATOM 38 C LEU A 4 45.708 21.238 23.446 1.00 0.00 C ATOM 39 O LEU A 4 44.579 21.193 22.953 1.00 0.00 O ATOM 40 CB LEU A 4 47.815 21.678 22.082 1.00 0.00 C ATOM 41 CG LEU A 4 47.325 20.914 20.830 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.603 21.828 19.831 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.520 20.284 20.108 1.00 0.00 C ATOM 0 H LEU A 4 48.234 23.444 23.746 1.00 0.00 H new ATOM 0 HA LEU A 4 46.063 22.913 22.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.496 22.469 21.766 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.389 20.994 22.708 1.00 0.00 H new ATOM 0 HG LEU A 4 46.625 20.156 21.180 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.279 21.243 18.970 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.734 22.278 20.312 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.282 22.614 19.500 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.170 19.747 19.226 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.215 21.067 19.804 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.026 19.590 20.779 1.00 0.00 H new ATOM 55 N SER A 5 46.101 20.397 24.417 1.00 0.00 N ATOM 56 CA SER A 5 45.199 19.358 24.945 1.00 0.00 C ATOM 57 C SER A 5 43.903 19.959 25.518 1.00 0.00 C ATOM 58 O SER A 5 42.809 19.514 25.169 1.00 0.00 O ATOM 59 CB SER A 5 45.904 18.483 26.000 1.00 0.00 C ATOM 60 OG SER A 5 46.416 19.263 27.066 1.00 0.00 O ATOM 0 H SER A 5 47.025 20.414 24.848 1.00 0.00 H new ATOM 0 HA SER A 5 44.925 18.722 24.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.202 17.747 26.391 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.717 17.929 25.530 1.00 0.00 H new ATOM 0 HG SER A 5 46.855 18.678 27.718 1.00 0.00 H new ATOM 66 N THR A 6 44.009 21.022 26.324 1.00 0.00 N ATOM 67 CA THR A 6 42.864 21.734 26.913 1.00 0.00 C ATOM 68 C THR A 6 41.975 22.339 25.809 1.00 0.00 C ATOM 69 O THR A 6 40.754 22.248 25.890 1.00 0.00 O ATOM 70 CB THR A 6 43.331 22.848 27.865 1.00 0.00 C ATOM 71 OG1 THR A 6 44.451 22.456 28.623 1.00 0.00 O ATOM 72 CG2 THR A 6 42.251 23.204 28.878 1.00 0.00 C ATOM 0 H THR A 6 44.909 21.420 26.591 1.00 0.00 H new ATOM 0 HA THR A 6 42.285 21.008 27.484 1.00 0.00 H new ATOM 0 HB THR A 6 43.570 23.695 27.221 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.719 23.190 29.214 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.615 23.994 29.535 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.360 23.549 28.354 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.005 22.324 29.472 1.00 0.00 H new ATOM 80 N CYS A 7 42.566 22.915 24.748 1.00 0.00 N ATOM 81 CA CYS A 7 41.820 23.481 23.614 1.00 0.00 C ATOM 82 C CYS A 7 41.021 22.392 22.879 1.00 0.00 C ATOM 83 O CYS A 7 39.831 22.591 22.612 1.00 0.00 O ATOM 84 CB CYS A 7 42.798 24.198 22.669 1.00 0.00 C ATOM 85 SG CYS A 7 43.592 25.664 23.393 1.00 0.00 S ATOM 0 H CYS A 7 43.578 23.001 24.654 1.00 0.00 H new ATOM 0 HA CYS A 7 41.097 24.207 23.987 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.571 23.494 22.362 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.262 24.496 21.768 1.00 0.00 H new ATOM 90 N VAL A 8 41.645 21.248 22.577 1.00 0.00 N ATOM 91 CA VAL A 8 40.986 20.099 21.921 1.00 0.00 C ATOM 92 C VAL A 8 39.882 19.565 22.845 1.00 0.00 C ATOM 93 O VAL A 8 38.766 19.320 22.374 1.00 0.00 O ATOM 94 CB VAL A 8 41.989 19.005 21.514 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.291 17.777 20.920 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.936 19.534 20.431 1.00 0.00 C ATOM 0 H VAL A 8 42.631 21.086 22.781 1.00 0.00 H new ATOM 0 HA VAL A 8 40.534 20.435 20.988 1.00 0.00 H new ATOM 0 HB VAL A 8 42.524 18.727 22.422 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.037 17.031 20.647 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.608 17.355 21.657 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.730 18.071 20.033 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.641 18.752 20.151 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.358 19.832 19.556 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.483 20.395 20.815 1.00 0.00 H new ATOM 106 N LEU A 9 40.127 19.426 24.152 1.00 0.00 N ATOM 107 CA LEU A 9 39.112 18.959 25.115 1.00 0.00 C ATOM 108 C LEU A 9 37.921 19.951 25.133 1.00 0.00 C ATOM 109 O LEU A 9 36.773 19.515 25.097 1.00 0.00 O ATOM 110 CB LEU A 9 39.727 18.794 26.509 1.00 0.00 C ATOM 111 CG LEU A 9 40.539 17.504 26.662 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.348 17.551 27.964 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.645 16.263 26.725 1.00 0.00 C ATOM 0 H LEU A 9 41.031 19.632 24.576 1.00 0.00 H new ATOM 0 HA LEU A 9 38.742 17.981 24.806 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.371 19.648 26.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.931 18.805 27.254 1.00 0.00 H new ATOM 0 HG LEU A 9 41.187 17.435 25.788 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.924 16.631 28.068 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.027 18.403 27.940 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.669 17.652 28.811 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.265 15.373 26.834 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.972 16.343 27.579 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.061 16.189 25.808 1.00 0.00 H new ATOM 125 N GLY A 10 38.179 21.268 25.028 1.00 0.00 N ATOM 126 CA GLY A 10 37.124 22.281 24.982 1.00 0.00 C ATOM 127 C GLY A 10 36.260 22.081 23.734 1.00 0.00 C ATOM 128 O GLY A 10 35.019 22.182 23.794 1.00 0.00 O ATOM 0 H GLY A 10 39.122 21.652 24.973 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.505 22.215 25.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.565 23.278 24.973 1.00 0.00 H new ATOM 132 N LYS A 11 36.888 21.782 22.592 1.00 0.00 N ATOM 133 CA LYS A 11 36.201 21.505 21.317 1.00 0.00 C ATOM 134 C LYS A 11 35.413 20.208 21.442 1.00 0.00 C ATOM 135 O LYS A 11 34.248 20.203 21.038 1.00 0.00 O ATOM 136 CB LYS A 11 37.199 21.475 20.141 1.00 0.00 C ATOM 137 CG LYS A 11 37.726 22.876 19.807 1.00 0.00 C ATOM 138 CD LYS A 11 36.724 23.698 18.981 1.00 0.00 C ATOM 139 CE LYS A 11 37.082 25.190 18.955 1.00 0.00 C ATOM 140 NZ LYS A 11 36.822 25.825 20.265 1.00 0.00 N ATOM 0 H LYS A 11 37.904 21.724 22.522 1.00 0.00 H new ATOM 0 HA LYS A 11 35.499 22.310 21.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.035 20.822 20.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.713 21.050 19.263 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.951 23.406 20.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.661 22.787 19.255 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.696 23.315 17.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.724 23.573 19.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.133 25.310 18.692 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.501 25.693 18.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.910 26.857 20.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.861 25.586 20.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.512 25.479 20.962 1.00 0.00 H new ATOM 154 N LEU A 12 35.947 19.168 22.089 1.00 0.00 N ATOM 155 CA LEU A 12 35.262 17.882 22.322 1.00 0.00 C ATOM 156 C LEU A 12 34.013 18.143 23.172 1.00 0.00 C ATOM 157 O LEU A 12 32.939 17.636 22.842 1.00 0.00 O ATOM 158 CB LEU A 12 36.253 16.873 22.935 1.00 0.00 C ATOM 159 CG LEU A 12 35.637 15.502 23.224 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.073 14.809 21.982 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.716 14.592 23.815 1.00 0.00 C ATOM 0 H LEU A 12 36.890 19.192 22.477 1.00 0.00 H new ATOM 0 HA LEU A 12 34.919 17.429 21.392 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.096 16.747 22.255 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.650 17.285 23.862 1.00 0.00 H new ATOM 0 HG LEU A 12 34.809 15.672 23.912 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.653 13.843 22.263 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.292 15.430 21.542 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.871 14.660 21.255 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.290 13.611 24.026 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.534 14.487 23.102 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.094 15.029 24.739 1.00 0.00 H new ATOM 173 N SER A 13 34.105 19.013 24.194 1.00 0.00 N ATOM 174 CA SER A 13 32.965 19.375 25.058 1.00 0.00 C ATOM 175 C SER A 13 31.909 20.064 24.186 1.00 0.00 C ATOM 176 O SER A 13 30.725 19.753 24.306 1.00 0.00 O ATOM 177 CB SER A 13 33.378 20.307 26.194 1.00 0.00 C ATOM 178 OG SER A 13 34.275 19.670 27.081 1.00 0.00 O ATOM 0 H SER A 13 34.973 19.486 24.445 1.00 0.00 H new ATOM 0 HA SER A 13 32.570 18.467 25.515 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.845 21.202 25.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.493 20.632 26.740 1.00 0.00 H new ATOM 0 HG SER A 13 35.135 19.530 26.632 1.00 0.00 H new ATOM 184 N GLN A 14 32.286 21.003 23.295 1.00 0.00 N ATOM 185 CA GLN A 14 31.332 21.683 22.408 1.00 0.00 C ATOM 186 C GLN A 14 30.623 20.641 21.520 1.00 0.00 C ATOM 187 O GLN A 14 29.407 20.719 21.354 1.00 0.00 O ATOM 188 CB GLN A 14 32.019 22.694 21.472 1.00 0.00 C ATOM 189 CG GLN A 14 32.463 24.009 22.114 1.00 0.00 C ATOM 190 CD GLN A 14 33.040 24.961 21.056 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.231 25.244 20.996 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.226 25.459 20.145 1.00 0.00 N ATOM 0 H GLN A 14 33.252 21.306 23.174 1.00 0.00 H new ATOM 0 HA GLN A 14 30.630 22.216 23.049 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.893 22.215 21.031 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.336 22.924 20.655 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.616 24.481 22.612 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.213 23.811 22.880 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.231 25.237 20.175 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.592 26.066 19.411 1.00 0.00 H new ATOM 201 N GLU A 15 31.373 19.701 20.931 1.00 0.00 N ATOM 202 CA GLU A 15 30.913 18.589 20.088 1.00 0.00 C ATOM 203 C GLU A 15 29.897 17.715 20.838 1.00 0.00 C ATOM 204 O GLU A 15 28.788 17.494 20.337 1.00 0.00 O ATOM 205 CB GLU A 15 32.151 17.825 19.583 1.00 0.00 C ATOM 206 CG GLU A 15 31.968 17.103 18.249 1.00 0.00 C ATOM 207 CD GLU A 15 33.344 16.786 17.632 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.926 17.686 16.978 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.854 15.657 17.804 1.00 0.00 O ATOM 0 H GLU A 15 32.387 19.697 21.038 1.00 0.00 H new ATOM 0 HA GLU A 15 30.372 18.955 19.216 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.978 18.528 19.487 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.440 17.093 20.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.406 16.181 18.398 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.388 17.723 17.566 1.00 0.00 H new ATOM 216 N LEU A 16 30.238 17.283 22.062 1.00 0.00 N ATOM 217 CA LEU A 16 29.386 16.494 22.948 1.00 0.00 C ATOM 218 C LEU A 16 28.101 17.265 23.284 1.00 0.00 C ATOM 219 O LEU A 16 27.008 16.744 23.060 1.00 0.00 O ATOM 220 CB LEU A 16 30.164 16.159 24.236 1.00 0.00 C ATOM 221 CG LEU A 16 31.164 14.997 24.092 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.168 15.018 25.246 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.445 13.645 24.121 1.00 0.00 C ATOM 0 H LEU A 16 31.150 17.484 22.472 1.00 0.00 H new ATOM 0 HA LEU A 16 29.104 15.569 22.446 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.704 17.048 24.561 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.451 15.913 25.023 1.00 0.00 H new ATOM 0 HG LEU A 16 31.674 15.123 23.137 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.870 14.192 25.133 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.714 15.961 25.236 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.637 14.916 26.192 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.175 12.842 24.017 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.916 13.534 25.068 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.731 13.595 23.299 1.00 0.00 H new ATOM 235 N HIS A 17 28.211 18.497 23.786 1.00 0.00 N ATOM 236 CA HIS A 17 27.073 19.325 24.168 1.00 0.00 C ATOM 237 C HIS A 17 26.114 19.572 22.993 1.00 0.00 C ATOM 238 O HIS A 17 24.906 19.404 23.177 1.00 0.00 O ATOM 239 CB HIS A 17 27.550 20.631 24.816 1.00 0.00 C ATOM 240 CG HIS A 17 28.266 20.426 26.127 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.035 19.420 27.042 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.288 21.197 26.609 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.906 19.582 28.051 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.688 20.653 27.836 1.00 0.00 N ATOM 0 H HIS A 17 29.111 18.952 23.940 1.00 0.00 H new ATOM 0 HA HIS A 17 26.497 18.777 24.913 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.215 21.148 24.125 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.691 21.282 24.978 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.331 18.686 26.966 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.710 22.068 26.130 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.969 18.939 28.917 1.00 0.00 H new ATOM 252 N LYS A 18 26.594 19.943 21.787 1.00 0.00 N ATOM 253 CA LYS A 18 25.676 20.128 20.638 1.00 0.00 C ATOM 254 C LYS A 18 24.992 18.814 20.238 1.00 0.00 C ATOM 255 O LYS A 18 23.868 18.853 19.742 1.00 0.00 O ATOM 256 CB LYS A 18 26.308 20.917 19.482 1.00 0.00 C ATOM 257 CG LYS A 18 27.448 20.241 18.713 1.00 0.00 C ATOM 258 CD LYS A 18 28.078 21.240 17.716 1.00 0.00 C ATOM 259 CE LYS A 18 29.498 20.827 17.334 1.00 0.00 C ATOM 260 NZ LYS A 18 30.114 21.752 16.352 1.00 0.00 N ATOM 0 H LYS A 18 27.579 20.116 21.584 1.00 0.00 H new ATOM 0 HA LYS A 18 24.864 20.776 20.969 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.520 21.163 18.770 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.682 21.860 19.881 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.206 19.883 19.410 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.070 19.370 18.178 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.461 21.299 16.819 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.094 22.236 18.158 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.116 20.791 18.231 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.480 19.820 16.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.076 21.428 16.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.541 21.769 15.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.157 22.709 16.756 1.00 0.00 H new ATOM 274 N LEU A 19 25.630 17.661 20.469 1.00 0.00 N ATOM 275 CA LEU A 19 25.034 16.344 20.177 1.00 0.00 C ATOM 276 C LEU A 19 23.968 16.023 21.252 1.00 0.00 C ATOM 277 O LEU A 19 22.933 15.462 20.906 1.00 0.00 O ATOM 278 CB LEU A 19 26.133 15.274 20.092 1.00 0.00 C ATOM 279 CG LEU A 19 25.662 13.935 19.508 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.335 14.046 18.023 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.754 12.883 19.667 1.00 0.00 C ATOM 0 H LEU A 19 26.570 17.610 20.862 1.00 0.00 H new ATOM 0 HA LEU A 19 24.535 16.357 19.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.951 15.657 19.481 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.535 15.101 21.090 1.00 0.00 H new ATOM 0 HG LEU A 19 24.762 13.651 20.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.006 13.076 17.649 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.541 14.779 17.879 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.224 14.362 17.477 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.411 11.936 19.250 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.651 13.208 19.140 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.982 12.752 20.725 1.00 0.00 H new ATOM 293 N GLN A 20 24.175 16.428 22.520 1.00 0.00 N ATOM 294 CA GLN A 20 23.233 16.243 23.621 1.00 0.00 C ATOM 295 C GLN A 20 21.981 17.114 23.415 1.00 0.00 C ATOM 296 O GLN A 20 20.877 16.636 23.660 1.00 0.00 O ATOM 297 CB GLN A 20 23.869 16.645 24.981 1.00 0.00 C ATOM 298 CG GLN A 20 24.910 15.650 25.517 1.00 0.00 C ATOM 299 CD GLN A 20 25.535 16.163 26.818 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.152 17.220 26.875 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.414 15.453 27.922 1.00 0.00 N ATOM 0 H GLN A 20 25.030 16.906 22.806 1.00 0.00 H new ATOM 0 HA GLN A 20 22.966 15.186 23.635 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.341 17.622 24.872 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.076 16.755 25.720 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.439 14.683 25.692 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.689 15.495 24.771 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.906 14.569 27.906 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.828 15.788 28.792 1.00 0.00 H new ATOM 310 N THR A 21 22.128 18.374 22.985 1.00 0.00 N ATOM 311 CA THR A 21 21.006 19.304 22.735 1.00 0.00 C ATOM 312 C THR A 21 20.306 19.099 21.400 1.00 0.00 C ATOM 313 O THR A 21 19.155 19.501 21.249 1.00 0.00 O ATOM 314 CB THR A 21 21.431 20.778 22.909 1.00 0.00 C ATOM 315 OG1 THR A 21 22.514 21.067 22.071 1.00 0.00 O ATOM 316 CG2 THR A 21 21.853 21.109 24.335 1.00 0.00 C ATOM 0 H THR A 21 23.041 18.787 22.797 1.00 0.00 H new ATOM 0 HA THR A 21 20.269 19.059 23.500 1.00 0.00 H new ATOM 0 HB THR A 21 20.556 21.377 22.656 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.333 20.687 22.452 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.141 22.159 24.395 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.021 20.921 25.014 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.700 20.484 24.618 1.00 0.00 H new ATOM 324 N TYR A 22 20.935 18.446 20.410 1.00 0.00 N ATOM 325 CA TYR A 22 20.371 18.168 19.071 1.00 0.00 C ATOM 326 C TYR A 22 18.908 17.643 19.072 1.00 0.00 C ATOM 327 O TYR A 22 18.096 18.281 18.400 1.00 0.00 O ATOM 328 CB TYR A 22 21.340 17.327 18.248 1.00 0.00 C ATOM 329 CG TYR A 22 20.852 16.928 16.865 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.514 17.928 15.928 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.776 15.568 16.488 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.107 17.577 14.624 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.370 15.217 15.184 1.00 0.00 C ATOM 334 CZ TYR A 22 20.030 16.220 14.254 1.00 0.00 C ATOM 335 OH TYR A 22 19.635 15.887 13.001 1.00 0.00 O ATOM 0 H TYR A 22 21.882 18.083 20.519 1.00 0.00 H new ATOM 0 HA TYR A 22 20.267 19.130 18.569 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.272 17.882 18.139 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.572 16.421 18.807 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.567 18.969 16.211 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.029 14.796 17.200 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.855 18.347 13.910 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.319 14.177 14.897 1.00 0.00 H new ATOM 0 HH TYR A 22 19.636 14.912 12.906 1.00 0.00 H new ATOM 345 N PRO A 23 18.499 16.630 19.885 1.00 0.00 N ATOM 346 CA PRO A 23 17.112 16.138 19.981 1.00 0.00 C ATOM 347 C PRO A 23 16.066 17.152 20.546 1.00 0.00 C ATOM 348 O PRO A 23 14.922 16.763 20.825 1.00 0.00 O ATOM 349 CB PRO A 23 17.169 14.871 20.848 1.00 0.00 C ATOM 350 CG PRO A 23 18.633 14.441 20.784 1.00 0.00 C ATOM 351 CD PRO A 23 19.357 15.793 20.710 1.00 0.00 C ATOM 0 HA PRO A 23 16.750 15.953 18.970 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.858 15.075 21.873 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.508 14.094 20.463 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.929 13.867 21.662 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.838 13.819 19.913 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.494 16.223 21.702 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.348 15.687 20.269 1.00 0.00 H new ATOM 359 N ARG A 24 16.429 18.425 20.773 1.00 0.00 N ATOM 360 CA ARG A 24 15.540 19.503 21.273 1.00 0.00 C ATOM 361 C ARG A 24 15.824 20.849 20.587 1.00 0.00 C ATOM 362 O ARG A 24 14.860 21.560 20.313 1.00 0.00 O ATOM 363 CB ARG A 24 15.647 19.586 22.799 1.00 0.00 C ATOM 364 CG ARG A 24 14.629 20.522 23.472 1.00 0.00 C ATOM 365 CD ARG A 24 13.168 20.039 23.439 1.00 0.00 C ATOM 366 NE ARG A 24 12.784 19.226 24.612 1.00 0.00 N ATOM 367 CZ ARG A 24 12.599 17.909 24.678 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.827 17.118 23.656 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.179 17.340 25.785 1.00 0.00 N ATOM 0 H ARG A 24 17.382 18.750 20.610 1.00 0.00 H new ATOM 0 HA ARG A 24 14.510 19.257 21.016 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.525 18.585 23.212 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.652 19.918 23.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.924 20.665 24.512 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.683 21.498 22.989 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.510 20.905 23.377 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.009 19.453 22.534 1.00 0.00 H new ATOM 0 HE ARG A 24 12.643 19.739 25.482 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.158 17.508 22.773 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.674 16.113 23.744 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.990 17.908 26.610 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.042 16.330 25.819 1.00 0.00 H new ATOM 383 N THR A 25 17.094 21.178 20.289 1.00 0.00 N ATOM 384 CA THR A 25 17.632 22.402 19.633 1.00 0.00 C ATOM 385 C THR A 25 19.154 22.563 19.852 1.00 0.00 C ATOM 386 O THR A 25 19.606 23.016 20.908 1.00 0.00 O ATOM 387 CB THR A 25 16.855 23.707 19.931 1.00 0.00 C ATOM 388 OG1 THR A 25 17.476 24.778 19.259 1.00 0.00 O ATOM 389 CG2 THR A 25 16.710 24.109 21.412 1.00 0.00 C ATOM 0 H THR A 25 17.851 20.535 20.521 1.00 0.00 H new ATOM 0 HA THR A 25 17.466 22.230 18.570 1.00 0.00 H new ATOM 0 HB THR A 25 15.844 23.495 19.584 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.904 25.572 19.310 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.146 25.039 21.483 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.182 23.323 21.952 1.00 0.00 H new ATOM 0 HG23 THR A 25 17.698 24.249 21.849 1.00 0.00 H new ATOM 397 N ASN A 26 19.978 22.167 18.883 1.00 0.00 N ATOM 398 CA ASN A 26 21.443 22.225 18.968 1.00 0.00 C ATOM 399 C ASN A 26 22.074 23.628 18.865 1.00 0.00 C ATOM 400 O ASN A 26 23.258 23.789 19.168 1.00 0.00 O ATOM 401 CB ASN A 26 22.075 21.369 17.844 1.00 0.00 C ATOM 402 CG ASN A 26 21.827 21.872 16.425 1.00 0.00 C ATOM 403 OD1 ASN A 26 21.136 22.851 16.180 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.405 21.207 15.458 1.00 0.00 N ATOM 0 H ASN A 26 19.642 21.789 17.997 1.00 0.00 H new ATOM 0 HA ASN A 26 21.655 21.851 19.970 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.151 21.317 18.011 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.690 20.352 17.924 1.00 0.00 H new ATOM 0 HD21 ASN A 26 22.281 21.504 14.490 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.979 20.392 15.672 1.00 0.00 H new ATOM 411 N THR A 27 21.295 24.651 18.508 1.00 0.00 N ATOM 412 CA THR A 27 21.744 26.048 18.357 1.00 0.00 C ATOM 413 C THR A 27 20.870 27.130 18.998 1.00 0.00 C ATOM 414 O THR A 27 21.255 28.296 18.977 1.00 0.00 O ATOM 415 CB THR A 27 21.919 26.327 16.848 1.00 0.00 C ATOM 416 OG1 THR A 27 20.857 25.771 16.088 1.00 0.00 O ATOM 417 CG2 THR A 27 23.206 25.732 16.272 1.00 0.00 C ATOM 0 H THR A 27 20.302 24.533 18.308 1.00 0.00 H new ATOM 0 HA THR A 27 22.677 26.121 18.916 1.00 0.00 H new ATOM 0 HB THR A 27 21.942 27.414 16.774 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.969 24.799 16.032 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.270 25.963 15.209 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.067 26.158 16.788 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.200 24.651 16.409 1.00 0.00 H new ATOM 425 N GLY A 28 19.742 26.781 19.623 1.00 0.00 N ATOM 426 CA GLY A 28 18.816 27.755 20.225 1.00 0.00 C ATOM 427 C GLY A 28 18.831 27.899 21.757 1.00 0.00 C ATOM 428 O GLY A 28 18.392 28.940 22.254 1.00 0.00 O ATOM 0 H GLY A 28 19.441 25.812 19.728 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.030 28.733 19.793 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.804 27.487 19.923 1.00 0.00 H new ATOM 432 N SER A 29 19.314 26.887 22.493 1.00 0.00 N ATOM 433 CA SER A 29 19.350 26.862 23.970 1.00 0.00 C ATOM 434 C SER A 29 20.619 26.181 24.514 1.00 0.00 C ATOM 435 O SER A 29 21.172 25.298 23.860 1.00 0.00 O ATOM 436 CB SER A 29 18.138 26.114 24.526 1.00 0.00 C ATOM 437 OG SER A 29 16.936 26.768 24.177 1.00 0.00 O ATOM 0 H SER A 29 19.700 26.042 22.072 1.00 0.00 H new ATOM 0 HA SER A 29 19.342 27.903 24.292 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.127 25.095 24.140 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.216 26.043 25.611 1.00 0.00 H new ATOM 0 HG SER A 29 16.175 26.270 24.542 1.00 0.00 H new ATOM 443 N GLY A 30 21.045 26.564 25.731 1.00 0.00 N ATOM 444 CA GLY A 30 22.252 26.055 26.377 1.00 0.00 C ATOM 445 C GLY A 30 23.520 26.782 25.930 1.00 0.00 C ATOM 446 O GLY A 30 24.229 26.329 25.032 1.00 0.00 O ATOM 0 H GLY A 30 20.545 27.249 26.298 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.147 26.150 27.458 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.353 24.992 26.159 1.00 0.00 H new ATOM 450 N THR A 31 23.821 27.905 26.585 1.00 0.00 N ATOM 451 CA THR A 31 25.004 28.731 26.276 1.00 0.00 C ATOM 452 C THR A 31 26.007 28.813 27.446 1.00 0.00 C ATOM 453 O THR A 31 25.585 29.126 28.562 1.00 0.00 O ATOM 454 CB THR A 31 24.581 30.095 25.766 1.00 0.00 C ATOM 455 OG1 THR A 31 25.704 30.894 25.413 1.00 0.00 O ATOM 456 CG2 THR A 31 23.759 30.976 26.740 1.00 0.00 C ATOM 0 H THR A 31 23.253 28.274 27.348 1.00 0.00 H new ATOM 0 HA THR A 31 25.550 28.233 25.475 1.00 0.00 H new ATOM 0 HB THR A 31 23.948 29.823 24.922 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.396 31.765 25.087 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.519 31.924 26.259 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.837 30.460 27.007 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.343 31.165 27.641 1.00 0.00 H new ATOM 464 N PRO A 32 27.328 28.638 27.193 1.00 0.00 N ATOM 465 CA PRO A 32 28.379 28.787 28.199 1.00 0.00 C ATOM 466 C PRO A 32 28.790 30.263 28.473 1.00 0.00 C ATOM 467 O PRO A 32 29.748 30.532 29.194 1.00 0.00 O ATOM 468 CB PRO A 32 29.560 27.929 27.670 1.00 0.00 C ATOM 469 CG PRO A 32 29.448 28.176 26.156 1.00 0.00 C ATOM 470 CD PRO A 32 27.930 28.241 25.914 1.00 0.00 C ATOM 0 HA PRO A 32 28.029 28.451 29.175 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.519 28.256 28.071 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.450 26.875 27.925 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.941 29.103 25.863 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.912 27.373 25.583 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.691 28.961 25.131 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.546 27.275 25.586 1.00 0.00 H new HETATM 478 N NH2 A 33 28.194 31.282 27.824 1.00 0.00 N TER 481 NH2 A 33