USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot 160:sc= -0.114 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.211 K(o=0.097,f=-0.89) USER MOD Single : A 1 GLU N :NH3+ -122:sc= 0.0453 (180deg=-0.382) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.1 USER MOD Single : A 13 GLN : amide:sc= -1.99 K(o=-2,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.049 -0.198 -0.198 1.00 20.43 N ATOM 2 CA GLU A 1 2.170 0.095 -1.084 1.00 34.54 C ATOM 3 C GLU A 1 1.922 1.381 -1.867 1.00 23.42 C ATOM 4 O GLU A 1 0.901 2.044 -1.687 1.00 34.02 O ATOM 5 CB GLU A 1 2.401 -1.068 -2.051 1.00 23.11 C ATOM 6 CG GLU A 1 1.270 -1.267 -3.046 1.00 20.04 C ATOM 7 CD GLU A 1 1.185 -2.693 -3.555 1.00 12.23 C ATOM 8 OE1 GLU A 1 2.091 -3.111 -4.305 1.00 3.23 O ATOM 9 OE2 GLU A 1 0.211 -3.391 -3.202 1.00 53.44 O ATOM 0 H1 GLU A 1 1.388 -0.258 0.783 1.00 20.43 H new ATOM 0 H2 GLU A 1 0.340 0.559 -0.274 1.00 20.43 H new ATOM 0 H3 GLU A 1 0.618 -1.104 -0.471 1.00 20.43 H new ATOM 0 HA GLU A 1 3.061 0.230 -0.470 1.00 34.54 H new ATOM 0 HB2 GLU A 1 3.328 -0.896 -2.598 1.00 23.11 H new ATOM 0 HB3 GLU A 1 2.534 -1.985 -1.477 1.00 23.11 H new ATOM 0 HG2 GLU A 1 0.325 -0.996 -2.575 1.00 20.04 H new ATOM 0 HG3 GLU A 1 1.411 -0.592 -3.890 1.00 20.04 H new ATOM 16 N CYS A 2 2.865 1.727 -2.737 1.00 2.35 N ATOM 17 CA CYS A 2 2.752 2.934 -3.547 1.00 62.43 C ATOM 18 C CYS A 2 1.780 2.722 -4.705 1.00 3.14 C ATOM 19 O CYS A 2 1.643 1.612 -5.219 1.00 23.25 O ATOM 20 CB CYS A 2 4.125 3.341 -4.087 1.00 74.33 C ATOM 21 SG CYS A 2 4.760 2.250 -5.401 1.00 40.41 S ATOM 0 H CYS A 2 3.716 1.188 -2.899 1.00 2.35 H new ATOM 0 HA CYS A 2 2.367 3.733 -2.913 1.00 62.43 H new ATOM 0 HB2 CYS A 2 4.065 4.359 -4.472 1.00 74.33 H new ATOM 0 HB3 CYS A 2 4.839 3.353 -3.263 1.00 74.33 H new ATOM 26 N ARG A 3 1.108 3.795 -5.109 1.00 65.03 N ATOM 27 CA ARG A 3 0.149 3.727 -6.205 1.00 11.22 C ATOM 28 C ARG A 3 0.783 4.190 -7.513 1.00 5.41 C ATOM 29 O ARG A 3 1.780 4.914 -7.509 1.00 54.13 O ATOM 30 CB ARG A 3 -1.079 4.584 -5.890 1.00 4.04 C ATOM 31 CG ARG A 3 -1.751 4.224 -4.575 1.00 12.11 C ATOM 32 CD ARG A 3 -3.183 3.760 -4.791 1.00 30.54 C ATOM 33 NE ARG A 3 -3.242 2.444 -5.422 1.00 34.13 N ATOM 34 CZ ARG A 3 -2.908 1.317 -4.804 1.00 21.43 C ATOM 35 NH1 ARG A 3 -2.493 1.345 -3.545 1.00 30.32 N ATOM 36 NH2 ARG A 3 -2.989 0.158 -5.445 1.00 63.21 N ATOM 0 H ARG A 3 1.210 4.721 -4.694 1.00 65.03 H new ATOM 0 HA ARG A 3 -0.160 2.688 -6.319 1.00 11.22 H new ATOM 0 HB2 ARG A 3 -0.782 5.632 -5.862 1.00 4.04 H new ATOM 0 HB3 ARG A 3 -1.802 4.479 -6.699 1.00 4.04 H new ATOM 0 HG2 ARG A 3 -1.183 3.437 -4.078 1.00 12.11 H new ATOM 0 HG3 ARG A 3 -1.744 5.089 -3.912 1.00 12.11 H new ATOM 0 HD2 ARG A 3 -3.702 3.726 -3.833 1.00 30.54 H new ATOM 0 HD3 ARG A 3 -3.709 4.484 -5.413 1.00 30.54 H new ATOM 0 HE ARG A 3 -3.557 2.388 -6.390 1.00 34.13 H new ATOM 0 HH11 ARG A 3 -2.430 2.234 -3.049 1.00 30.32 H new ATOM 0 HH12 ARG A 3 -2.237 0.478 -3.073 1.00 30.32 H new ATOM 0 HH21 ARG A 3 -3.308 0.132 -6.413 1.00 63.21 H new ATOM 0 HH22 ARG A 3 -2.732 -0.707 -4.969 1.00 63.21 H new ATOM 50 N TYR A 4 0.200 3.768 -8.629 1.00 45.12 N ATOM 51 CA TYR A 4 0.710 4.137 -9.944 1.00 63.15 C ATOM 52 C TYR A 4 -0.121 5.261 -10.556 1.00 31.34 C ATOM 53 O TYR A 4 -0.996 5.828 -9.900 1.00 64.54 O ATOM 54 CB TYR A 4 0.708 2.922 -10.874 1.00 44.43 C ATOM 55 CG TYR A 4 -0.657 2.296 -11.050 1.00 43.50 C ATOM 56 CD1 TYR A 4 -1.104 1.305 -10.186 1.00 75.44 C ATOM 57 CD2 TYR A 4 -1.499 2.698 -12.079 1.00 52.05 C ATOM 58 CE1 TYR A 4 -2.351 0.730 -10.344 1.00 24.41 C ATOM 59 CE2 TYR A 4 -2.748 2.130 -12.244 1.00 24.44 C ATOM 60 CZ TYR A 4 -3.169 1.145 -11.374 1.00 5.53 C ATOM 61 OH TYR A 4 -4.411 0.576 -11.533 1.00 11.20 O ATOM 0 H TYR A 4 -0.626 3.170 -8.649 1.00 45.12 H new ATOM 0 HA TYR A 4 1.733 4.492 -9.822 1.00 63.15 H new ATOM 0 HB2 TYR A 4 1.090 3.222 -11.850 1.00 44.43 H new ATOM 0 HB3 TYR A 4 1.394 2.172 -10.480 1.00 44.43 H new ATOM 0 HD1 TYR A 4 -0.467 0.978 -9.377 1.00 75.44 H new ATOM 0 HD2 TYR A 4 -1.172 3.468 -12.762 1.00 52.05 H new ATOM 0 HE1 TYR A 4 -2.683 -0.041 -9.664 1.00 24.41 H new ATOM 0 HE2 TYR A 4 -3.391 2.455 -13.049 1.00 24.44 H new ATOM 0 HH TYR A 4 -4.860 0.981 -12.304 1.00 11.20 H new ATOM 71 N TRP A 5 0.158 5.576 -11.815 1.00 3.31 N ATOM 72 CA TRP A 5 -0.564 6.632 -12.516 1.00 64.13 C ATOM 73 C TRP A 5 -2.071 6.440 -12.386 1.00 64.24 C ATOM 74 O TRP A 5 -2.582 5.332 -12.557 1.00 12.34 O ATOM 75 CB TRP A 5 -0.166 6.656 -13.993 1.00 5.01 C ATOM 76 CG TRP A 5 -0.469 7.959 -14.669 1.00 34.21 C ATOM 77 CD1 TRP A 5 -0.172 9.210 -14.209 1.00 22.31 C ATOM 78 CD2 TRP A 5 -1.132 8.138 -15.925 1.00 42.24 C ATOM 79 NE1 TRP A 5 -0.609 10.156 -15.104 1.00 14.11 N ATOM 80 CE2 TRP A 5 -1.201 9.524 -16.166 1.00 1.53 C ATOM 81 CE3 TRP A 5 -1.671 7.263 -16.872 1.00 13.01 C ATOM 82 CZ2 TRP A 5 -1.789 10.053 -17.312 1.00 62.40 C ATOM 83 CZ3 TRP A 5 -2.255 7.789 -18.009 1.00 23.31 C ATOM 84 CH2 TRP A 5 -2.309 9.173 -18.222 1.00 31.43 C ATOM 0 H TRP A 5 0.878 5.116 -12.372 1.00 3.31 H new ATOM 0 HA TRP A 5 -0.297 7.585 -12.059 1.00 64.13 H new ATOM 0 HB2 TRP A 5 0.901 6.451 -14.078 1.00 5.01 H new ATOM 0 HB3 TRP A 5 -0.687 5.854 -14.515 1.00 5.01 H new ATOM 0 HD1 TRP A 5 0.332 9.424 -13.278 1.00 22.31 H new ATOM 0 HE1 TRP A 5 -0.509 11.165 -14.996 1.00 14.11 H new ATOM 0 HE3 TRP A 5 -1.632 6.195 -16.718 1.00 13.01 H new ATOM 0 HZ2 TRP A 5 -1.833 11.119 -17.477 1.00 62.40 H new ATOM 0 HZ3 TRP A 5 -2.677 7.122 -18.746 1.00 23.31 H new ATOM 0 HH2 TRP A 5 -2.770 9.553 -19.122 1.00 31.43 H new ATOM 95 N LEU A 6 -2.777 7.524 -12.084 1.00 61.44 N ATOM 96 CA LEU A 6 -4.227 7.474 -11.932 1.00 61.10 C ATOM 97 C LEU A 6 -4.629 6.445 -10.881 1.00 20.53 C ATOM 98 O LEU A 6 -5.741 5.919 -10.905 1.00 61.34 O ATOM 99 CB LEU A 6 -4.889 7.139 -13.270 1.00 22.13 C ATOM 100 CG LEU A 6 -4.340 7.874 -14.493 1.00 11.20 C ATOM 101 CD1 LEU A 6 -5.214 7.613 -15.710 1.00 33.35 C ATOM 102 CD2 LEU A 6 -4.240 9.367 -14.217 1.00 44.30 C ATOM 0 H LEU A 6 -2.369 8.448 -11.940 1.00 61.44 H new ATOM 0 HA LEU A 6 -4.567 8.455 -11.601 1.00 61.10 H new ATOM 0 HB2 LEU A 6 -4.793 6.067 -13.442 1.00 22.13 H new ATOM 0 HB3 LEU A 6 -5.954 7.355 -13.189 1.00 22.13 H new ATOM 0 HG LEU A 6 -3.340 7.495 -14.702 1.00 11.20 H new ATOM 0 HD11 LEU A 6 -4.808 8.144 -16.571 1.00 33.35 H new ATOM 0 HD12 LEU A 6 -5.235 6.544 -15.920 1.00 33.35 H new ATOM 0 HD13 LEU A 6 -6.227 7.964 -15.512 1.00 33.35 H new ATOM 0 HD21 LEU A 6 -3.847 9.874 -15.098 1.00 44.30 H new ATOM 0 HD22 LEU A 6 -5.229 9.761 -13.982 1.00 44.30 H new ATOM 0 HD23 LEU A 6 -3.572 9.537 -13.373 1.00 44.30 H new ATOM 114 N GLY A 7 -3.716 6.163 -9.956 1.00 32.03 N ATOM 115 CA GLY A 7 -3.995 5.199 -8.907 1.00 53.32 C ATOM 116 C GLY A 7 -4.986 5.723 -7.887 1.00 55.30 C ATOM 117 O GLY A 7 -5.868 4.993 -7.435 1.00 44.13 O ATOM 0 H GLY A 7 -2.788 6.585 -9.914 1.00 32.03 H new ATOM 0 HA2 GLY A 7 -4.386 4.285 -9.353 1.00 53.32 H new ATOM 0 HA3 GLY A 7 -3.065 4.935 -8.403 1.00 53.32 H new ATOM 121 N GLY A 8 -4.842 6.993 -7.521 1.00 44.43 N ATOM 122 CA GLY A 8 -5.737 7.592 -6.549 1.00 12.20 C ATOM 123 C GLY A 8 -5.100 7.729 -5.180 1.00 62.55 C ATOM 124 O GLY A 8 -5.285 6.874 -4.313 1.00 43.22 O ATOM 0 H GLY A 8 -4.121 7.618 -7.881 1.00 44.43 H new ATOM 0 HA2 GLY A 8 -6.046 8.576 -6.902 1.00 12.20 H new ATOM 0 HA3 GLY A 8 -6.639 6.985 -6.468 1.00 12.20 H new ATOM 128 N CYS A 9 -4.345 8.805 -4.986 1.00 33.24 N ATOM 129 CA CYS A 9 -3.676 9.050 -3.714 1.00 22.01 C ATOM 130 C CYS A 9 -4.653 9.608 -2.683 1.00 73.33 C ATOM 131 O CYS A 9 -5.861 9.654 -2.919 1.00 24.43 O ATOM 132 CB CYS A 9 -2.510 10.022 -3.906 1.00 55.43 C ATOM 133 SG CYS A 9 -3.021 11.730 -4.282 1.00 14.24 S ATOM 0 H CYS A 9 -4.181 9.521 -5.694 1.00 33.24 H new ATOM 0 HA CYS A 9 -3.291 8.099 -3.346 1.00 22.01 H new ATOM 0 HB2 CYS A 9 -1.902 10.027 -3.001 1.00 55.43 H new ATOM 0 HB3 CYS A 9 -1.876 9.657 -4.714 1.00 55.43 H new ATOM 138 N SER A 10 -4.122 10.031 -1.541 1.00 32.24 N ATOM 139 CA SER A 10 -4.947 10.582 -0.472 1.00 53.32 C ATOM 140 C SER A 10 -4.116 11.462 0.457 1.00 53.23 C ATOM 141 O SER A 10 -2.967 11.786 0.159 1.00 10.20 O ATOM 142 CB SER A 10 -5.604 9.455 0.327 1.00 13.30 C ATOM 143 OG SER A 10 -6.798 9.899 0.948 1.00 55.34 O ATOM 0 H SER A 10 -3.124 10.003 -1.332 1.00 32.24 H new ATOM 0 HA SER A 10 -5.724 11.196 -0.927 1.00 53.32 H new ATOM 0 HB2 SER A 10 -5.824 8.617 -0.334 1.00 13.30 H new ATOM 0 HB3 SER A 10 -4.910 9.090 1.084 1.00 13.30 H new ATOM 0 HG SER A 10 -7.200 9.160 1.451 1.00 55.34 H new ATOM 149 N ALA A 11 -4.707 11.845 1.584 1.00 52.42 N ATOM 150 CA ALA A 11 -4.022 12.686 2.558 1.00 72.01 C ATOM 151 C ALA A 11 -2.953 11.898 3.307 1.00 12.05 C ATOM 152 O ALA A 11 -2.008 12.472 3.845 1.00 4.54 O ATOM 153 CB ALA A 11 -5.023 13.284 3.536 1.00 60.42 C ATOM 0 H ALA A 11 -5.658 11.586 1.845 1.00 52.42 H new ATOM 0 HA ALA A 11 -3.529 13.496 2.020 1.00 72.01 H new ATOM 0 HB1 ALA A 11 -4.498 13.910 4.258 1.00 60.42 H new ATOM 0 HB2 ALA A 11 -5.747 13.889 2.991 1.00 60.42 H new ATOM 0 HB3 ALA A 11 -5.542 12.482 4.061 1.00 60.42 H new ATOM 159 N GLY A 12 -3.110 10.578 3.339 1.00 15.14 N ATOM 160 CA GLY A 12 -2.151 9.733 4.027 1.00 54.14 C ATOM 161 C GLY A 12 -1.598 8.640 3.135 1.00 73.45 C ATOM 162 O GLY A 12 -1.097 7.627 3.622 1.00 33.13 O ATOM 0 H GLY A 12 -3.884 10.079 2.901 1.00 15.14 H new ATOM 0 HA2 GLY A 12 -1.329 10.347 4.396 1.00 54.14 H new ATOM 0 HA3 GLY A 12 -2.628 9.281 4.897 1.00 54.14 H new ATOM 166 N GLN A 13 -1.691 8.843 1.824 1.00 3.54 N ATOM 167 CA GLN A 13 -1.197 7.865 0.863 1.00 73.22 C ATOM 168 C GLN A 13 0.046 8.383 0.148 1.00 43.10 C ATOM 169 O GLN A 13 0.462 9.524 0.350 1.00 1.54 O ATOM 170 CB GLN A 13 -2.285 7.529 -0.159 1.00 41.42 C ATOM 171 CG GLN A 13 -3.026 6.237 0.143 1.00 61.11 C ATOM 172 CD GLN A 13 -3.920 5.796 -0.999 1.00 41.12 C ATOM 173 OE1 GLN A 13 -5.103 5.514 -0.804 1.00 5.01 O ATOM 174 NE2 GLN A 13 -3.359 5.735 -2.201 1.00 64.41 N ATOM 0 H GLN A 13 -2.104 9.676 1.404 1.00 3.54 H new ATOM 0 HA GLN A 13 -0.929 6.961 1.409 1.00 73.22 H new ATOM 0 HB2 GLN A 13 -3.002 8.349 -0.196 1.00 41.42 H new ATOM 0 HB3 GLN A 13 -1.833 7.456 -1.148 1.00 41.42 H new ATOM 0 HG2 GLN A 13 -2.303 5.450 0.358 1.00 61.11 H new ATOM 0 HG3 GLN A 13 -3.629 6.370 1.041 1.00 61.11 H new ATOM 0 HE21 GLN A 13 -2.375 5.978 -2.318 1.00 64.41 H new ATOM 0 HE22 GLN A 13 -3.912 5.446 -3.008 1.00 64.41 H new ATOM 183 N THR A 14 0.638 7.537 -0.690 1.00 35.44 N ATOM 184 CA THR A 14 1.834 7.908 -1.433 1.00 45.34 C ATOM 185 C THR A 14 1.758 7.423 -2.877 1.00 13.44 C ATOM 186 O THR A 14 0.898 6.614 -3.226 1.00 13.05 O ATOM 187 CB THR A 14 3.104 7.334 -0.778 1.00 24.23 C ATOM 188 OG1 THR A 14 2.910 7.204 0.635 1.00 23.21 O ATOM 189 CG2 THR A 14 4.305 8.227 -1.050 1.00 3.03 C ATOM 0 H THR A 14 0.307 6.589 -0.870 1.00 35.44 H new ATOM 0 HA THR A 14 1.888 8.997 -1.420 1.00 45.34 H new ATOM 0 HB THR A 14 3.297 6.352 -1.210 1.00 24.23 H new ATOM 0 HG1 THR A 14 3.721 6.837 1.044 1.00 23.21 H new ATOM 0 HG21 THR A 14 5.190 7.801 -0.577 1.00 3.03 H new ATOM 0 HG22 THR A 14 4.468 8.300 -2.125 1.00 3.03 H new ATOM 0 HG23 THR A 14 4.119 9.221 -0.643 1.00 3.03 H new ATOM 197 N CYS A 15 2.662 7.922 -3.712 1.00 42.34 N ATOM 198 CA CYS A 15 2.698 7.540 -5.119 1.00 34.02 C ATOM 199 C CYS A 15 4.065 6.978 -5.495 1.00 64.24 C ATOM 200 O CYS A 15 5.098 7.470 -5.039 1.00 62.54 O ATOM 201 CB CYS A 15 2.367 8.743 -6.004 1.00 61.04 C ATOM 202 SG CYS A 15 0.694 9.417 -5.749 1.00 71.32 S ATOM 0 H CYS A 15 3.380 8.593 -3.439 1.00 42.34 H new ATOM 0 HA CYS A 15 1.950 6.764 -5.279 1.00 34.02 H new ATOM 0 HB2 CYS A 15 3.097 9.530 -5.816 1.00 61.04 H new ATOM 0 HB3 CYS A 15 2.474 8.452 -7.049 1.00 61.04 H new ATOM 207 N CYS A 16 4.064 5.944 -6.331 1.00 5.33 N ATOM 208 CA CYS A 16 5.304 5.314 -6.769 1.00 74.04 C ATOM 209 C CYS A 16 6.259 6.346 -7.363 1.00 35.04 C ATOM 210 O CYS A 16 5.910 7.517 -7.512 1.00 2.42 O ATOM 211 CB CYS A 16 5.008 4.224 -7.801 1.00 62.15 C ATOM 212 SG CYS A 16 4.036 2.828 -7.151 1.00 20.55 S ATOM 0 H CYS A 16 3.218 5.525 -6.718 1.00 5.33 H new ATOM 0 HA CYS A 16 5.781 4.863 -5.899 1.00 74.04 H new ATOM 0 HB2 CYS A 16 4.470 4.668 -8.639 1.00 62.15 H new ATOM 0 HB3 CYS A 16 5.951 3.844 -8.193 1.00 62.15 H new ATOM 217 N LYS A 17 7.465 5.903 -7.700 1.00 31.44 N ATOM 218 CA LYS A 17 8.471 6.785 -8.278 1.00 50.30 C ATOM 219 C LYS A 17 7.987 7.369 -9.601 1.00 55.03 C ATOM 220 O LYS A 17 7.117 6.799 -10.262 1.00 23.03 O ATOM 221 CB LYS A 17 9.782 6.026 -8.493 1.00 3.10 C ATOM 222 CG LYS A 17 11.012 6.917 -8.465 1.00 63.31 C ATOM 223 CD LYS A 17 11.392 7.299 -7.044 1.00 61.32 C ATOM 224 CE LYS A 17 12.622 6.538 -6.573 1.00 1.35 C ATOM 225 NZ LYS A 17 13.829 7.409 -6.527 1.00 10.42 N ATOM 0 H LYS A 17 7.770 4.937 -7.582 1.00 31.44 H new ATOM 0 HA LYS A 17 8.643 7.605 -7.580 1.00 50.30 H new ATOM 0 HB2 LYS A 17 9.880 5.261 -7.722 1.00 3.10 H new ATOM 0 HB3 LYS A 17 9.740 5.509 -9.452 1.00 3.10 H new ATOM 0 HG2 LYS A 17 11.847 6.401 -8.940 1.00 63.31 H new ATOM 0 HG3 LYS A 17 10.822 7.819 -9.047 1.00 63.31 H new ATOM 0 HD2 LYS A 17 11.584 8.371 -6.993 1.00 61.32 H new ATOM 0 HD3 LYS A 17 10.557 7.093 -6.375 1.00 61.32 H new ATOM 0 HE2 LYS A 17 12.435 6.123 -5.582 1.00 1.35 H new ATOM 0 HE3 LYS A 17 12.806 5.697 -7.241 1.00 1.35 H new ATOM 0 HZ1 LYS A 17 14.646 6.854 -6.201 1.00 10.42 H new ATOM 0 HZ2 LYS A 17 14.022 7.785 -7.477 1.00 10.42 H new ATOM 0 HZ3 LYS A 17 13.663 8.198 -5.870 1.00 10.42 H new ATOM 239 N HIS A 18 8.555 8.508 -9.984 1.00 40.10 N ATOM 240 CA HIS A 18 8.182 9.168 -11.230 1.00 61.34 C ATOM 241 C HIS A 18 6.714 9.582 -11.208 1.00 32.43 C ATOM 242 O HIS A 18 6.102 9.795 -12.255 1.00 52.22 O ATOM 243 CB HIS A 18 8.445 8.244 -12.420 1.00 22.43 C ATOM 244 CG HIS A 18 9.747 8.512 -13.110 1.00 72.03 C ATOM 245 ND1 HIS A 18 9.853 8.691 -14.473 1.00 73.24 N ATOM 246 CD2 HIS A 18 11.002 8.633 -12.618 1.00 13.42 C ATOM 247 CE1 HIS A 18 11.117 8.909 -14.790 1.00 34.22 C ATOM 248 NE2 HIS A 18 11.835 8.880 -13.682 1.00 34.45 N ATOM 0 H HIS A 18 9.275 8.993 -9.449 1.00 40.10 H new ATOM 0 HA HIS A 18 8.793 10.065 -11.334 1.00 61.34 H new ATOM 0 HB2 HIS A 18 8.432 7.210 -12.076 1.00 22.43 H new ATOM 0 HB3 HIS A 18 7.633 8.351 -13.139 1.00 22.43 H new ATOM 0 HD2 HIS A 18 11.294 8.551 -11.582 1.00 13.42 H new ATOM 0 HE1 HIS A 18 11.498 9.082 -15.786 1.00 34.22 H new ATOM 0 HE2 HIS A 18 12.844 9.018 -13.625 1.00 34.45 H new ATOM 256 N LEU A 19 6.154 9.692 -10.008 1.00 51.41 N ATOM 257 CA LEU A 19 4.757 10.080 -9.849 1.00 14.12 C ATOM 258 C LEU A 19 4.579 10.994 -8.640 1.00 64.42 C ATOM 259 O LEU A 19 5.423 11.026 -7.744 1.00 71.20 O ATOM 260 CB LEU A 19 3.876 8.838 -9.697 1.00 44.31 C ATOM 261 CG LEU A 19 3.904 7.850 -10.863 1.00 74.34 C ATOM 262 CD1 LEU A 19 3.701 6.428 -10.363 1.00 23.01 C ATOM 263 CD2 LEU A 19 2.843 8.211 -11.893 1.00 61.43 C ATOM 0 H LEU A 19 6.646 9.518 -9.132 1.00 51.41 H new ATOM 0 HA LEU A 19 4.454 10.626 -10.742 1.00 14.12 H new ATOM 0 HB2 LEU A 19 4.179 8.311 -8.792 1.00 44.31 H new ATOM 0 HB3 LEU A 19 2.847 9.163 -9.547 1.00 44.31 H new ATOM 0 HG LEU A 19 4.882 7.909 -11.341 1.00 74.34 H new ATOM 0 HD11 LEU A 19 3.724 5.739 -11.207 1.00 23.01 H new ATOM 0 HD12 LEU A 19 4.496 6.171 -9.663 1.00 23.01 H new ATOM 0 HD13 LEU A 19 2.737 6.353 -9.860 1.00 23.01 H new ATOM 0 HD21 LEU A 19 2.877 7.497 -12.716 1.00 61.43 H new ATOM 0 HD22 LEU A 19 1.858 8.181 -11.427 1.00 61.43 H new ATOM 0 HD23 LEU A 19 3.033 9.214 -12.275 1.00 61.43 H new ATOM 275 N VAL A 20 3.475 11.734 -8.621 1.00 65.02 N ATOM 276 CA VAL A 20 3.185 12.646 -7.521 1.00 64.21 C ATOM 277 C VAL A 20 1.698 12.650 -7.189 1.00 34.15 C ATOM 278 O VAL A 20 0.851 12.563 -8.078 1.00 71.24 O ATOM 279 CB VAL A 20 3.630 14.083 -7.851 1.00 64.11 C ATOM 280 CG1 VAL A 20 5.146 14.199 -7.795 1.00 60.12 C ATOM 281 CG2 VAL A 20 3.105 14.503 -9.216 1.00 23.33 C ATOM 0 H VAL A 20 2.767 11.720 -9.355 1.00 65.02 H new ATOM 0 HA VAL A 20 3.746 12.289 -6.657 1.00 64.21 H new ATOM 0 HB VAL A 20 3.210 14.756 -7.103 1.00 64.11 H new ATOM 0 HG11 VAL A 20 5.442 15.221 -8.031 1.00 60.12 H new ATOM 0 HG12 VAL A 20 5.494 13.942 -6.794 1.00 60.12 H new ATOM 0 HG13 VAL A 20 5.590 13.516 -8.520 1.00 60.12 H new ATOM 0 HG21 VAL A 20 3.429 15.521 -9.433 1.00 23.33 H new ATOM 0 HG22 VAL A 20 3.494 13.828 -9.979 1.00 23.33 H new ATOM 0 HG23 VAL A 20 2.016 14.461 -9.216 1.00 23.33 H new ATOM 291 N CYS A 21 1.385 12.752 -5.901 1.00 40.11 N ATOM 292 CA CYS A 21 -0.001 12.768 -5.449 1.00 21.10 C ATOM 293 C CYS A 21 -0.695 14.061 -5.867 1.00 62.02 C ATOM 294 O CYS A 21 -0.592 15.081 -5.186 1.00 42.22 O ATOM 295 CB CYS A 21 -0.065 12.610 -3.928 1.00 51.45 C ATOM 296 SG CYS A 21 -1.732 12.834 -3.228 1.00 23.54 S ATOM 0 H CYS A 21 2.073 12.825 -5.152 1.00 40.11 H new ATOM 0 HA CYS A 21 -0.519 11.931 -5.917 1.00 21.10 H new ATOM 0 HB2 CYS A 21 0.300 11.618 -3.661 1.00 51.45 H new ATOM 0 HB3 CYS A 21 0.610 13.332 -3.469 1.00 51.45 H new ATOM 301 N SER A 22 -1.402 14.010 -6.992 1.00 22.24 N ATOM 302 CA SER A 22 -2.110 15.177 -7.503 1.00 51.30 C ATOM 303 C SER A 22 -3.368 15.451 -6.685 1.00 34.22 C ATOM 304 O SER A 22 -4.393 14.791 -6.862 1.00 3.12 O ATOM 305 CB SER A 22 -2.479 14.973 -8.974 1.00 22.33 C ATOM 306 OG SER A 22 -2.702 16.213 -9.621 1.00 11.41 O ATOM 0 H SER A 22 -1.499 13.173 -7.566 1.00 22.24 H new ATOM 0 HA SER A 22 -1.448 16.038 -7.418 1.00 51.30 H new ATOM 0 HB2 SER A 22 -1.679 14.433 -9.481 1.00 22.33 H new ATOM 0 HB3 SER A 22 -3.375 14.356 -9.045 1.00 22.33 H new ATOM 0 HG SER A 22 -2.618 16.096 -10.590 1.00 11.41 H new ATOM 312 N ARG A 23 -3.283 16.428 -5.789 1.00 1.44 N ATOM 313 CA ARG A 23 -4.413 16.789 -4.942 1.00 13.44 C ATOM 314 C ARG A 23 -5.514 17.459 -5.760 1.00 22.43 C ATOM 315 O ARG A 23 -6.665 17.530 -5.329 1.00 60.31 O ATOM 316 CB ARG A 23 -3.959 17.723 -3.818 1.00 44.24 C ATOM 317 CG ARG A 23 -2.776 17.191 -3.025 1.00 40.35 C ATOM 318 CD ARG A 23 -2.378 18.146 -1.910 1.00 74.24 C ATOM 319 NE ARG A 23 -1.003 17.929 -1.469 1.00 52.40 N ATOM 320 CZ ARG A 23 0.061 18.293 -2.176 1.00 23.23 C ATOM 321 NH1 ARG A 23 -0.091 18.888 -3.351 1.00 24.32 N ATOM 322 NH2 ARG A 23 1.281 18.062 -1.707 1.00 31.32 N ATOM 0 H ARG A 23 -2.443 16.984 -5.631 1.00 1.44 H new ATOM 0 HA ARG A 23 -4.813 15.874 -4.505 1.00 13.44 H new ATOM 0 HB2 ARG A 23 -3.694 18.690 -4.245 1.00 44.24 H new ATOM 0 HB3 ARG A 23 -4.794 17.893 -3.139 1.00 44.24 H new ATOM 0 HG2 ARG A 23 -3.029 16.219 -2.600 1.00 40.35 H new ATOM 0 HG3 ARG A 23 -1.929 17.037 -3.693 1.00 40.35 H new ATOM 0 HD2 ARG A 23 -2.490 19.174 -2.256 1.00 74.24 H new ATOM 0 HD3 ARG A 23 -3.054 18.018 -1.065 1.00 74.24 H new ATOM 0 HE ARG A 23 -0.851 17.473 -0.569 1.00 52.40 H new ATOM 0 HH11 ARG A 23 -1.027 19.067 -3.714 1.00 24.32 H new ATOM 0 HH12 ARG A 23 0.728 19.166 -3.891 1.00 24.32 H new ATOM 0 HH21 ARG A 23 1.402 17.605 -0.803 1.00 31.32 H new ATOM 0 HH22 ARG A 23 2.098 18.342 -2.250 1.00 31.32 H new ATOM 336 N ARG A 24 -5.151 17.948 -6.941 1.00 14.11 N ATOM 337 CA ARG A 24 -6.107 18.613 -7.818 1.00 72.03 C ATOM 338 C ARG A 24 -6.828 17.601 -8.703 1.00 73.54 C ATOM 339 O ARG A 24 -8.048 17.656 -8.861 1.00 35.43 O ATOM 340 CB ARG A 24 -5.397 19.652 -8.688 1.00 24.21 C ATOM 341 CG ARG A 24 -4.981 20.901 -7.928 1.00 34.10 C ATOM 342 CD ARG A 24 -4.588 22.024 -8.875 1.00 14.13 C ATOM 343 NE ARG A 24 -3.189 22.411 -8.714 1.00 14.20 N ATOM 344 CZ ARG A 24 -2.746 23.164 -7.714 1.00 5.41 C ATOM 345 NH1 ARG A 24 -3.587 23.609 -6.790 1.00 63.23 N ATOM 346 NH2 ARG A 24 -1.458 23.474 -7.636 1.00 4.11 N ATOM 0 H ARG A 24 -4.202 17.896 -7.312 1.00 14.11 H new ATOM 0 HA ARG A 24 -6.846 19.116 -7.194 1.00 72.03 H new ATOM 0 HB2 ARG A 24 -4.513 19.197 -9.134 1.00 24.21 H new ATOM 0 HB3 ARG A 24 -6.056 19.938 -9.508 1.00 24.21 H new ATOM 0 HG2 ARG A 24 -5.802 21.231 -7.291 1.00 34.10 H new ATOM 0 HG3 ARG A 24 -4.143 20.667 -7.272 1.00 34.10 H new ATOM 0 HD2 ARG A 24 -4.761 21.708 -9.904 1.00 14.13 H new ATOM 0 HD3 ARG A 24 -5.226 22.889 -8.696 1.00 14.13 H new ATOM 0 HE ARG A 24 -2.516 22.085 -9.407 1.00 14.20 H new ATOM 0 HH11 ARG A 24 -4.578 23.373 -6.846 1.00 63.23 H new ATOM 0 HH12 ARG A 24 -3.243 24.187 -6.023 1.00 63.23 H new ATOM 0 HH21 ARG A 24 -0.808 23.134 -8.344 1.00 4.11 H new ATOM 0 HH22 ARG A 24 -1.118 24.052 -6.868 1.00 4.11 H new ATOM 360 N HIS A 25 -6.066 16.677 -9.280 1.00 24.12 N ATOM 361 CA HIS A 25 -6.632 15.652 -10.149 1.00 63.32 C ATOM 362 C HIS A 25 -7.300 14.552 -9.329 1.00 44.11 C ATOM 363 O HIS A 25 -8.256 13.922 -9.779 1.00 42.22 O ATOM 364 CB HIS A 25 -5.544 15.051 -11.040 1.00 22.44 C ATOM 365 CG HIS A 25 -5.251 15.866 -12.261 1.00 54.04 C ATOM 366 ND1 HIS A 25 -5.858 15.641 -13.479 1.00 52.41 N ATOM 367 CD2 HIS A 25 -4.412 16.911 -12.448 1.00 41.31 C ATOM 368 CE1 HIS A 25 -5.403 16.512 -14.362 1.00 53.14 C ATOM 369 NE2 HIS A 25 -4.525 17.294 -13.762 1.00 3.40 N ATOM 0 H HIS A 25 -5.055 16.617 -9.161 1.00 24.12 H new ATOM 0 HA HIS A 25 -7.388 16.121 -10.778 1.00 63.32 H new ATOM 0 HB2 HIS A 25 -4.629 14.942 -10.458 1.00 22.44 H new ATOM 0 HB3 HIS A 25 -5.848 14.050 -11.346 1.00 22.44 H new ATOM 0 HD1 HIS A 25 -6.550 14.916 -13.668 1.00 52.41 H new ATOM 0 HD2 HIS A 25 -3.772 17.360 -11.703 1.00 41.31 H new ATOM 0 HE1 HIS A 25 -5.699 16.574 -15.399 1.00 53.14 H new ATOM 377 N GLY A 26 -6.788 14.326 -8.123 1.00 11.43 N ATOM 378 CA GLY A 26 -7.347 13.302 -7.260 1.00 0.12 C ATOM 379 C GLY A 26 -6.697 11.949 -7.470 1.00 3.02 C ATOM 380 O GLY A 26 -7.235 10.923 -7.053 1.00 42.22 O ATOM 0 H GLY A 26 -5.996 14.834 -7.728 1.00 11.43 H new ATOM 0 HA2 GLY A 26 -7.226 13.602 -6.219 1.00 0.12 H new ATOM 0 HA3 GLY A 26 -8.418 13.220 -7.445 1.00 0.12 H new ATOM 384 N TRP A 27 -5.538 11.946 -8.119 1.00 20.14 N ATOM 385 CA TRP A 27 -4.815 10.708 -8.385 1.00 24.33 C ATOM 386 C TRP A 27 -3.345 10.988 -8.681 1.00 14.34 C ATOM 387 O TRP A 27 -2.969 12.119 -8.990 1.00 12.30 O ATOM 388 CB TRP A 27 -5.451 9.963 -9.560 1.00 11.53 C ATOM 389 CG TRP A 27 -5.458 10.757 -10.831 1.00 71.54 C ATOM 390 CD1 TRP A 27 -4.370 11.226 -11.511 1.00 32.42 C ATOM 391 CD2 TRP A 27 -6.608 11.175 -11.574 1.00 74.53 C ATOM 392 NE1 TRP A 27 -4.775 11.910 -12.631 1.00 40.04 N ATOM 393 CE2 TRP A 27 -6.143 11.892 -12.694 1.00 12.34 C ATOM 394 CE3 TRP A 27 -7.986 11.011 -11.404 1.00 63.44 C ATOM 395 CZ2 TRP A 27 -7.008 12.445 -13.635 1.00 24.11 C ATOM 396 CZ3 TRP A 27 -8.842 11.560 -12.339 1.00 73.14 C ATOM 397 CH2 TRP A 27 -8.351 12.269 -13.443 1.00 51.25 C ATOM 0 H TRP A 27 -5.079 12.786 -8.470 1.00 20.14 H new ATOM 0 HA TRP A 27 -4.875 10.084 -7.493 1.00 24.33 H new ATOM 0 HB2 TRP A 27 -4.911 9.031 -9.725 1.00 11.53 H new ATOM 0 HB3 TRP A 27 -6.476 9.696 -9.301 1.00 11.53 H new ATOM 0 HD1 TRP A 27 -3.343 11.080 -11.212 1.00 32.42 H new ATOM 0 HE1 TRP A 27 -4.157 12.359 -13.307 1.00 40.04 H new ATOM 0 HE3 TRP A 27 -8.374 10.465 -10.557 1.00 63.44 H new ATOM 0 HZ2 TRP A 27 -6.632 12.993 -14.486 1.00 24.11 H new ATOM 0 HZ3 TRP A 27 -9.908 11.441 -12.217 1.00 73.14 H new ATOM 0 HH2 TRP A 27 -9.047 12.685 -14.157 1.00 51.25 H new ATOM 408 N CYS A 28 -2.519 9.953 -8.584 1.00 65.30 N ATOM 409 CA CYS A 28 -1.090 10.088 -8.841 1.00 61.41 C ATOM 410 C CYS A 28 -0.831 10.443 -10.303 1.00 33.35 C ATOM 411 O CYS A 28 -1.293 9.753 -11.212 1.00 22.45 O ATOM 412 CB CYS A 28 -0.361 8.791 -8.483 1.00 73.34 C ATOM 413 SG CYS A 28 -0.592 8.260 -6.756 1.00 54.21 S ATOM 0 H CYS A 28 -2.814 9.011 -8.329 1.00 65.30 H new ATOM 0 HA CYS A 28 -0.709 10.896 -8.216 1.00 61.41 H new ATOM 0 HB2 CYS A 28 -0.707 7.998 -9.145 1.00 73.34 H new ATOM 0 HB3 CYS A 28 0.704 8.922 -8.672 1.00 73.34 H new ATOM 418 N VAL A 29 -0.090 11.524 -10.521 1.00 1.23 N ATOM 419 CA VAL A 29 0.232 11.971 -11.871 1.00 32.02 C ATOM 420 C VAL A 29 1.729 11.871 -12.141 1.00 31.13 C ATOM 421 O VAL A 29 2.532 11.776 -11.213 1.00 20.43 O ATOM 422 CB VAL A 29 -0.225 13.423 -12.105 1.00 51.13 C ATOM 423 CG1 VAL A 29 -1.743 13.514 -12.094 1.00 34.30 C ATOM 424 CG2 VAL A 29 0.380 14.347 -11.059 1.00 43.15 C ATOM 0 H VAL A 29 0.299 12.107 -9.780 1.00 1.23 H new ATOM 0 HA VAL A 29 -0.302 11.314 -12.558 1.00 32.02 H new ATOM 0 HB VAL A 29 0.127 13.742 -13.086 1.00 51.13 H new ATOM 0 HG11 VAL A 29 -2.047 14.547 -12.261 1.00 34.30 H new ATOM 0 HG12 VAL A 29 -2.151 12.884 -12.884 1.00 34.30 H new ATOM 0 HG13 VAL A 29 -2.121 13.176 -11.129 1.00 34.30 H new ATOM 0 HG21 VAL A 29 0.046 15.369 -11.240 1.00 43.15 H new ATOM 0 HG22 VAL A 29 0.060 14.031 -10.066 1.00 43.15 H new ATOM 0 HG23 VAL A 29 1.467 14.304 -11.121 1.00 43.15 H new ATOM 434 N TRP A 30 2.097 11.894 -13.416 1.00 70.15 N ATOM 435 CA TRP A 30 3.499 11.806 -13.809 1.00 0.21 C ATOM 436 C TRP A 30 4.306 12.949 -13.204 1.00 2.42 C ATOM 437 O TRP A 30 3.961 14.120 -13.367 1.00 34.31 O ATOM 438 CB TRP A 30 3.626 11.827 -15.333 1.00 75.01 C ATOM 439 CG TRP A 30 3.064 10.604 -15.993 1.00 34.05 C ATOM 440 CD1 TRP A 30 2.154 10.566 -17.011 1.00 0.44 C ATOM 441 CD2 TRP A 30 3.373 9.242 -15.678 1.00 21.00 C ATOM 442 NE1 TRP A 30 1.879 9.263 -17.348 1.00 25.12 N ATOM 443 CE2 TRP A 30 2.615 8.431 -16.546 1.00 2.43 C ATOM 444 CE3 TRP A 30 4.218 8.628 -14.749 1.00 41.25 C ATOM 445 CZ2 TRP A 30 2.678 7.041 -16.509 1.00 72.04 C ATOM 446 CZ3 TRP A 30 4.279 7.248 -14.715 1.00 11.15 C ATOM 447 CH2 TRP A 30 3.513 6.467 -15.590 1.00 64.22 C ATOM 0 H TRP A 30 1.445 11.973 -14.196 1.00 70.15 H new ATOM 0 HA TRP A 30 3.898 10.864 -13.432 1.00 0.21 H new ATOM 0 HB2 TRP A 30 3.115 12.708 -15.721 1.00 75.01 H new ATOM 0 HB3 TRP A 30 4.678 11.925 -15.601 1.00 75.01 H new ATOM 0 HD1 TRP A 30 1.715 11.433 -17.482 1.00 0.44 H new ATOM 0 HE1 TRP A 30 1.232 8.963 -18.077 1.00 25.12 H new ATOM 0 HE3 TRP A 30 4.812 9.221 -14.070 1.00 41.25 H new ATOM 0 HZ2 TRP A 30 2.088 6.437 -17.182 1.00 72.04 H new ATOM 0 HZ3 TRP A 30 4.929 6.763 -14.001 1.00 11.15 H new ATOM 0 HH2 TRP A 30 3.583 5.391 -15.538 1.00 64.22 H new ATOM 458 N ASP A 31 5.382 12.603 -12.506 1.00 1.43 N ATOM 459 CA ASP A 31 6.239 13.602 -11.877 1.00 63.22 C ATOM 460 C ASP A 31 7.225 14.184 -12.886 1.00 12.24 C ATOM 461 O ASP A 31 7.989 13.454 -13.515 1.00 23.14 O ATOM 462 CB ASP A 31 6.998 12.986 -10.701 1.00 24.40 C ATOM 463 CG ASP A 31 7.729 14.026 -9.875 1.00 32.24 C ATOM 464 OD1 ASP A 31 7.551 15.232 -10.146 1.00 74.10 O ATOM 465 OD2 ASP A 31 8.478 13.634 -8.956 1.00 21.21 O ATOM 0 H ASP A 31 5.682 11.639 -12.361 1.00 1.43 H new ATOM 0 HA ASP A 31 5.605 14.408 -11.508 1.00 63.22 H new ATOM 0 HB2 ASP A 31 6.298 12.446 -10.063 1.00 24.40 H new ATOM 0 HB3 ASP A 31 7.715 12.256 -11.077 1.00 24.40 H new ATOM 470 N GLY A 32 7.200 15.505 -13.035 1.00 10.21 N ATOM 471 CA GLY A 32 8.095 16.163 -13.969 1.00 53.11 C ATOM 472 C GLY A 32 7.354 16.820 -15.117 1.00 13.23 C ATOM 473 O GLY A 32 7.879 17.722 -15.771 1.00 21.14 O ATOM 0 H GLY A 32 6.576 16.131 -12.526 1.00 10.21 H new ATOM 0 HA2 GLY A 32 8.679 16.916 -13.439 1.00 53.11 H new ATOM 0 HA3 GLY A 32 8.801 15.434 -14.366 1.00 53.11 H new ATOM 477 N THR A 33 6.129 16.367 -15.365 1.00 14.22 N ATOM 478 CA THR A 33 5.315 16.915 -16.443 1.00 62.41 C ATOM 479 C THR A 33 4.009 17.491 -15.908 1.00 61.23 C ATOM 480 O THR A 33 3.482 18.465 -16.447 1.00 30.53 O ATOM 481 CB THR A 33 4.995 15.845 -17.504 1.00 32.21 C ATOM 482 OG1 THR A 33 4.007 16.339 -18.416 1.00 3.05 O ATOM 483 CG2 THR A 33 4.493 14.567 -16.849 1.00 63.52 C ATOM 0 H THR A 33 5.679 15.622 -14.834 1.00 14.22 H new ATOM 0 HA THR A 33 5.897 17.712 -16.905 1.00 62.41 H new ATOM 0 HB THR A 33 5.912 15.620 -18.049 1.00 32.21 H new ATOM 0 HG1 THR A 33 3.810 15.653 -19.088 1.00 3.05 H new ATOM 0 HG21 THR A 33 4.274 13.826 -17.618 1.00 63.52 H new ATOM 0 HG22 THR A 33 5.258 14.177 -16.178 1.00 63.52 H new ATOM 0 HG23 THR A 33 3.587 14.780 -16.282 1.00 63.52 H new