USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 CYS N :NH3+ -114:sc= 0.102 (180deg=0.00338) USER MOD Single : A 2 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0382) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc=-0.00577 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -1.92! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.120 2.699 -4.881 1.00 0.00 N ATOM 2 CA CYS A 1 10.128 2.362 -3.819 1.00 0.00 C ATOM 3 C CYS A 1 9.162 3.534 -3.626 1.00 0.00 C ATOM 4 O CYS A 1 9.426 4.643 -4.044 1.00 0.00 O ATOM 5 CB CYS A 1 10.856 2.089 -2.501 1.00 0.00 C ATOM 6 SG CYS A 1 11.513 3.639 -1.833 1.00 0.00 S ATOM 0 H1 CYS A 1 10.978 2.074 -5.700 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.992 3.688 -5.175 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.083 2.570 -4.510 1.00 0.00 H new ATOM 0 HA CYS A 1 9.571 1.474 -4.120 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.172 1.634 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.667 1.379 -2.663 1.00 0.00 H new ATOM 13 N LYS A 2 8.044 3.297 -2.994 1.00 0.00 N ATOM 14 CA LYS A 2 7.066 4.394 -2.777 1.00 0.00 C ATOM 15 C LYS A 2 6.913 4.682 -1.282 1.00 0.00 C ATOM 16 O LYS A 2 7.511 4.034 -0.451 1.00 0.00 O ATOM 17 CB LYS A 2 5.721 3.972 -3.346 1.00 0.00 C ATOM 18 CG LYS A 2 5.703 4.276 -4.838 1.00 0.00 C ATOM 19 CD LYS A 2 5.315 5.740 -5.043 1.00 0.00 C ATOM 20 CE LYS A 2 6.280 6.396 -6.031 1.00 0.00 C ATOM 21 NZ LYS A 2 6.090 5.796 -7.382 1.00 0.00 N ATOM 0 H LYS A 2 7.768 2.389 -2.619 1.00 0.00 H new ATOM 0 HA LYS A 2 7.422 5.296 -3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.556 2.908 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.914 4.504 -2.842 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.683 4.082 -5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.993 3.624 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.294 5.806 -5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.339 6.269 -4.090 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.103 7.471 -6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.309 6.255 -5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.632 6.341 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.425 4.811 -7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.081 5.817 -7.632 1.00 0.00 H new ATOM 35 N GLY A 3 6.108 5.646 -0.933 1.00 0.00 N ATOM 36 CA GLY A 3 5.910 5.968 0.509 1.00 0.00 C ATOM 37 C GLY A 3 4.418 5.926 0.832 1.00 0.00 C ATOM 38 O GLY A 3 3.591 5.841 -0.053 1.00 0.00 O ATOM 0 H GLY A 3 5.578 6.226 -1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.449 5.254 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.315 6.955 0.733 1.00 0.00 H new ATOM 42 N LYS A 4 4.065 5.982 2.091 1.00 0.00 N ATOM 43 CA LYS A 4 2.628 5.940 2.468 1.00 0.00 C ATOM 44 C LYS A 4 1.805 6.770 1.495 1.00 0.00 C ATOM 45 O LYS A 4 2.269 7.741 0.931 1.00 0.00 O ATOM 46 CB LYS A 4 2.463 6.516 3.867 1.00 0.00 C ATOM 47 CG LYS A 4 1.386 5.740 4.614 1.00 0.00 C ATOM 48 CD LYS A 4 0.205 6.665 4.920 1.00 0.00 C ATOM 49 CE LYS A 4 -0.889 5.878 5.645 1.00 0.00 C ATOM 50 NZ LYS A 4 -1.236 6.566 6.921 1.00 0.00 N ATOM 0 H LYS A 4 4.715 6.055 2.873 1.00 0.00 H new ATOM 0 HA LYS A 4 2.284 4.906 2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.408 6.460 4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.191 7.570 3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.052 4.893 4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.792 5.334 5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.535 7.501 5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.189 7.087 3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.773 5.796 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.547 4.863 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.979 6.031 7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.392 6.622 7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.579 7.526 6.716 1.00 0.00 H new ATOM 64 N GLY A 5 0.583 6.387 1.294 1.00 0.00 N ATOM 65 CA GLY A 5 -0.286 7.142 0.353 1.00 0.00 C ATOM 66 C GLY A 5 -0.116 6.560 -1.043 1.00 0.00 C ATOM 67 O GLY A 5 -1.073 6.362 -1.767 1.00 0.00 O ATOM 0 H GLY A 5 0.144 5.582 1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.328 7.076 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.019 8.199 0.357 1.00 0.00 H new ATOM 71 N ALA A 6 1.098 6.268 -1.425 1.00 0.00 N ATOM 72 CA ALA A 6 1.329 5.683 -2.771 1.00 0.00 C ATOM 73 C ALA A 6 0.672 4.307 -2.823 1.00 0.00 C ATOM 74 O ALA A 6 1.341 3.295 -2.757 1.00 0.00 O ATOM 75 CB ALA A 6 2.829 5.536 -3.027 1.00 0.00 C ATOM 0 H ALA A 6 1.937 6.410 -0.862 1.00 0.00 H new ATOM 0 HA ALA A 6 0.902 6.336 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.989 5.106 -4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.305 6.515 -2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.264 4.881 -2.272 1.00 0.00 H new ATOM 81 N LYS A 7 -0.632 4.280 -2.922 1.00 0.00 N ATOM 82 CA LYS A 7 -1.391 2.997 -2.976 1.00 0.00 C ATOM 83 C LYS A 7 -0.544 1.882 -3.585 1.00 0.00 C ATOM 84 O LYS A 7 0.322 2.110 -4.407 1.00 0.00 O ATOM 85 CB LYS A 7 -2.636 3.200 -3.823 1.00 0.00 C ATOM 86 CG LYS A 7 -2.207 3.391 -5.272 1.00 0.00 C ATOM 87 CD LYS A 7 -2.717 4.738 -5.787 1.00 0.00 C ATOM 88 CE LYS A 7 -3.486 4.530 -7.091 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.533 5.584 -7.221 1.00 0.00 N ATOM 0 H LYS A 7 -1.215 5.115 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.660 2.706 -1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.299 2.340 -3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.194 4.070 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.120 3.349 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.601 2.582 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.363 5.203 -5.042 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.880 5.417 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.803 4.573 -7.940 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.946 3.542 -7.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.058 5.444 -8.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.190 5.522 -6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.083 6.521 -7.229 1.00 0.00 H new ATOM 103 N CYS A 8 -0.792 0.675 -3.178 1.00 0.00 N ATOM 104 CA CYS A 8 -0.003 -0.463 -3.706 1.00 0.00 C ATOM 105 C CYS A 8 -0.975 -1.597 -4.063 1.00 0.00 C ATOM 106 O CYS A 8 -2.162 -1.502 -3.822 1.00 0.00 O ATOM 107 CB CYS A 8 1.002 -0.888 -2.601 1.00 0.00 C ATOM 108 SG CYS A 8 0.857 -2.651 -2.164 1.00 0.00 S ATOM 0 H CYS A 8 -1.511 0.426 -2.499 1.00 0.00 H new ATOM 0 HA CYS A 8 0.555 -0.200 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.017 -0.684 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.835 -0.282 -1.711 1.00 0.00 H new ATOM 113 N SER A 9 -0.483 -2.671 -4.608 1.00 0.00 N ATOM 114 CA SER A 9 -1.380 -3.806 -4.944 1.00 0.00 C ATOM 115 C SER A 9 -1.396 -4.769 -3.758 1.00 0.00 C ATOM 116 O SER A 9 -0.391 -5.373 -3.443 1.00 0.00 O ATOM 117 CB SER A 9 -0.849 -4.524 -6.185 1.00 0.00 C ATOM 118 OG SER A 9 0.163 -3.727 -6.790 1.00 0.00 O ATOM 0 H SER A 9 0.501 -2.812 -4.835 1.00 0.00 H new ATOM 0 HA SER A 9 -2.388 -3.446 -5.149 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.446 -5.499 -5.911 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.660 -4.702 -6.892 1.00 0.00 H new ATOM 0 HG SER A 9 0.508 -4.184 -7.585 1.00 0.00 H new ATOM 124 N ARG A 10 -2.531 -4.884 -3.095 1.00 0.00 N ATOM 125 CA ARG A 10 -2.669 -5.782 -1.896 1.00 0.00 C ATOM 126 C ARG A 10 -1.486 -6.741 -1.783 1.00 0.00 C ATOM 127 O ARG A 10 -1.512 -7.843 -2.295 1.00 0.00 O ATOM 128 CB ARG A 10 -3.965 -6.588 -2.013 1.00 0.00 C ATOM 129 CG ARG A 10 -4.824 -6.365 -0.765 1.00 0.00 C ATOM 130 CD ARG A 10 -4.209 -7.110 0.421 1.00 0.00 C ATOM 131 NE ARG A 10 -3.603 -6.129 1.365 1.00 0.00 N ATOM 132 CZ ARG A 10 -3.295 -6.494 2.580 1.00 0.00 C ATOM 133 NH1 ARG A 10 -3.523 -7.719 2.975 1.00 0.00 N ATOM 134 NH2 ARG A 10 -2.760 -5.636 3.405 1.00 0.00 N ATOM 0 H ARG A 10 -3.384 -4.382 -3.341 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.691 -5.159 -1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.515 -6.284 -2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.737 -7.648 -2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.891 -5.300 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.840 -6.718 -0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.973 -7.697 0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.450 -7.810 0.071 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.429 -5.171 1.061 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.942 -8.392 2.333 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.281 -8.002 3.925 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.582 -4.679 3.101 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.520 -5.923 4.354 1.00 0.00 H new ATOM 148 N LEU A 11 -0.446 -6.319 -1.117 1.00 0.00 N ATOM 149 CA LEU A 11 0.752 -7.179 -0.961 1.00 0.00 C ATOM 150 C LEU A 11 1.597 -7.126 -2.235 1.00 0.00 C ATOM 151 O LEU A 11 1.250 -7.701 -3.249 1.00 0.00 O ATOM 152 CB LEU A 11 0.319 -8.616 -0.691 1.00 0.00 C ATOM 153 CG LEU A 11 1.446 -9.329 0.037 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.863 -10.292 1.072 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.285 -10.110 -0.977 1.00 0.00 C ATOM 0 H LEU A 11 -0.379 -5.404 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 11 1.347 -6.818 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.590 -8.631 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.091 -9.125 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 11 2.074 -8.597 0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.674 -10.802 1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.264 -9.734 1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.234 -11.028 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.095 -10.624 -0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.656 -10.842 -1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.702 -9.421 -1.711 1.00 0.00 H new ATOM 167 N MET A 12 2.708 -6.445 -2.184 1.00 0.00 N ATOM 168 CA MET A 12 3.591 -6.353 -3.383 1.00 0.00 C ATOM 169 C MET A 12 5.008 -5.963 -2.945 1.00 0.00 C ATOM 170 O MET A 12 5.981 -6.410 -3.518 1.00 0.00 O ATOM 171 CB MET A 12 3.042 -5.301 -4.350 1.00 0.00 C ATOM 172 CG MET A 12 2.652 -5.974 -5.668 1.00 0.00 C ATOM 173 SD MET A 12 4.149 -6.454 -6.563 1.00 0.00 S ATOM 174 CE MET A 12 3.333 -7.258 -7.965 1.00 0.00 C ATOM 0 H MET A 12 3.045 -5.946 -1.361 1.00 0.00 H new ATOM 0 HA MET A 12 3.620 -7.320 -3.886 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.175 -4.806 -3.912 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.792 -4.531 -4.530 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.035 -6.851 -5.473 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.055 -5.293 -6.274 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.086 -7.636 -8.657 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.723 -8.087 -7.605 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.698 -6.537 -8.479 1.00 0.00 H new ATOM 184 N TYR A 13 5.121 -5.135 -1.934 1.00 0.00 N ATOM 185 CA TYR A 13 6.464 -4.707 -1.431 1.00 0.00 C ATOM 186 C TYR A 13 6.966 -3.496 -2.219 1.00 0.00 C ATOM 187 O TYR A 13 8.120 -3.424 -2.597 1.00 0.00 O ATOM 188 CB TYR A 13 7.471 -5.854 -1.550 1.00 0.00 C ATOM 189 CG TYR A 13 6.831 -7.130 -1.066 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.287 -7.193 0.221 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.781 -8.252 -1.904 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.692 -8.375 0.674 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.184 -9.434 -1.451 1.00 0.00 C ATOM 194 CZ TYR A 13 5.640 -9.497 -0.164 1.00 0.00 C ATOM 195 OH TYR A 13 5.053 -10.663 0.283 1.00 0.00 O ATOM 0 H TYR A 13 4.330 -4.733 -1.431 1.00 0.00 H new ATOM 0 HA TYR A 13 6.364 -4.432 -0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.793 -5.965 -2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.362 -5.634 -0.961 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.326 -6.328 0.866 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.202 -8.205 -2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.273 -8.423 1.668 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.143 -10.299 -2.096 1.00 0.00 H new ATOM 0 HH TYR A 13 5.099 -11.343 -0.421 1.00 0.00 H new ATOM 205 N ASP A 14 6.120 -2.530 -2.450 1.00 0.00 N ATOM 206 CA ASP A 14 6.565 -1.316 -3.187 1.00 0.00 C ATOM 207 C ASP A 14 6.784 -0.197 -2.172 1.00 0.00 C ATOM 208 O ASP A 14 7.692 0.601 -2.295 1.00 0.00 O ATOM 209 CB ASP A 14 5.499 -0.891 -4.196 1.00 0.00 C ATOM 210 CG ASP A 14 5.319 -1.991 -5.245 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.350 -3.151 -4.870 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.154 -1.653 -6.405 1.00 0.00 O ATOM 0 H ASP A 14 5.142 -2.530 -2.161 1.00 0.00 H new ATOM 0 HA ASP A 14 7.488 -1.527 -3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.555 -0.703 -3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.791 0.042 -4.679 1.00 0.00 H new ATOM 217 N CYS A 15 5.967 -0.145 -1.154 1.00 0.00 N ATOM 218 CA CYS A 15 6.139 0.910 -0.118 1.00 0.00 C ATOM 219 C CYS A 15 7.525 0.791 0.470 1.00 0.00 C ATOM 220 O CYS A 15 7.943 -0.244 0.950 1.00 0.00 O ATOM 221 CB CYS A 15 5.100 0.747 0.989 1.00 0.00 C ATOM 222 SG CYS A 15 3.485 0.350 0.270 1.00 0.00 S ATOM 0 H CYS A 15 5.190 -0.787 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 15 6.006 1.890 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.407 -0.044 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.032 1.665 1.573 1.00 0.00 H new ATOM 227 N CYS A 16 8.235 1.863 0.421 1.00 0.00 N ATOM 228 CA CYS A 16 9.607 1.886 0.950 1.00 0.00 C ATOM 229 C CYS A 16 9.595 1.497 2.430 1.00 0.00 C ATOM 230 O CYS A 16 10.562 0.981 2.954 1.00 0.00 O ATOM 231 CB CYS A 16 10.139 3.299 0.791 1.00 0.00 C ATOM 232 SG CYS A 16 11.811 3.220 0.117 1.00 0.00 S ATOM 0 H CYS A 16 7.915 2.747 0.027 1.00 0.00 H new ATOM 0 HA CYS A 16 10.239 1.179 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.492 3.873 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.144 3.811 1.753 1.00 0.00 H new ATOM 237 N THR A 17 8.508 1.746 3.111 1.00 0.00 N ATOM 238 CA THR A 17 8.438 1.398 4.558 1.00 0.00 C ATOM 239 C THR A 17 7.032 0.927 4.915 1.00 0.00 C ATOM 240 O THR A 17 6.759 -0.252 5.004 1.00 0.00 O ATOM 241 CB THR A 17 8.785 2.633 5.392 1.00 0.00 C ATOM 242 OG1 THR A 17 8.872 3.768 4.541 1.00 0.00 O ATOM 243 CG2 THR A 17 10.126 2.418 6.096 1.00 0.00 C ATOM 0 H THR A 17 7.666 2.175 2.727 1.00 0.00 H new ATOM 0 HA THR A 17 9.147 0.597 4.768 1.00 0.00 H new ATOM 0 HB THR A 17 8.008 2.796 6.139 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.093 4.560 5.074 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.371 3.299 6.689 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.059 1.548 6.749 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.905 2.254 5.352 1.00 0.00 H new ATOM 251 N GLY A 18 6.146 1.850 5.133 1.00 0.00 N ATOM 252 CA GLY A 18 4.745 1.488 5.500 1.00 0.00 C ATOM 253 C GLY A 18 4.279 0.300 4.658 1.00 0.00 C ATOM 254 O GLY A 18 4.874 -0.029 3.655 1.00 0.00 O ATOM 0 H GLY A 18 6.329 2.852 5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.690 1.238 6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.085 2.341 5.339 1.00 0.00 H new ATOM 258 N SER A 19 3.220 -0.347 5.059 1.00 0.00 N ATOM 259 CA SER A 19 2.721 -1.516 4.278 1.00 0.00 C ATOM 260 C SER A 19 1.488 -1.108 3.469 1.00 0.00 C ATOM 261 O SER A 19 0.955 -0.028 3.634 1.00 0.00 O ATOM 262 CB SER A 19 2.352 -2.648 5.235 1.00 0.00 C ATOM 263 OG SER A 19 3.386 -3.625 5.226 1.00 0.00 O ATOM 0 H SER A 19 2.678 -0.118 5.892 1.00 0.00 H new ATOM 0 HA SER A 19 3.502 -1.855 3.597 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.214 -2.257 6.243 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.406 -3.100 4.935 1.00 0.00 H new ATOM 0 HG SER A 19 3.154 -4.353 5.840 1.00 0.00 H new ATOM 269 N CYS A 20 1.028 -1.964 2.596 1.00 0.00 N ATOM 270 CA CYS A 20 -0.170 -1.624 1.778 1.00 0.00 C ATOM 271 C CYS A 20 -1.428 -1.732 2.644 1.00 0.00 C ATOM 272 O CYS A 20 -2.046 -2.776 2.722 1.00 0.00 O ATOM 273 CB CYS A 20 -0.284 -2.607 0.616 1.00 0.00 C ATOM 274 SG CYS A 20 1.318 -2.746 -0.204 1.00 0.00 S ATOM 0 H CYS A 20 1.431 -2.883 2.415 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.071 -0.608 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.605 -3.583 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.040 -2.266 -0.092 1.00 0.00 H new ATOM 279 N ARG A 21 -1.817 -0.671 3.294 1.00 0.00 N ATOM 280 CA ARG A 21 -3.039 -0.737 4.148 1.00 0.00 C ATOM 281 C ARG A 21 -4.171 0.051 3.487 1.00 0.00 C ATOM 282 O ARG A 21 -3.952 1.089 2.898 1.00 0.00 O ATOM 283 CB ARG A 21 -2.737 -0.139 5.522 1.00 0.00 C ATOM 284 CG ARG A 21 -2.432 -1.266 6.511 1.00 0.00 C ATOM 285 CD ARG A 21 -2.525 -0.730 7.939 1.00 0.00 C ATOM 286 NE ARG A 21 -1.424 -1.308 8.757 1.00 0.00 N ATOM 287 CZ ARG A 21 -1.126 -0.788 9.918 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.786 0.246 10.364 1.00 0.00 N ATOM 289 NH2 ARG A 21 -0.163 -1.302 10.632 1.00 0.00 N ATOM 0 H ARG A 21 -1.347 0.234 3.273 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.342 -1.778 4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.888 0.541 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.588 0.446 5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.136 -2.086 6.373 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.435 -1.667 6.326 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.458 0.358 7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.490 -0.989 8.374 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.901 -2.112 8.410 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.537 0.651 9.806 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.550 0.649 11.271 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.356 -2.108 10.284 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.071 -0.898 11.539 1.00 0.00 H new ATOM 303 N SER A 22 -5.378 -0.438 3.578 1.00 0.00 N ATOM 304 CA SER A 22 -6.519 0.284 2.947 1.00 0.00 C ATOM 305 C SER A 22 -6.170 0.586 1.490 1.00 0.00 C ATOM 306 O SER A 22 -6.499 1.630 0.962 1.00 0.00 O ATOM 307 CB SER A 22 -6.775 1.593 3.695 1.00 0.00 C ATOM 308 OG SER A 22 -8.175 1.763 3.871 1.00 0.00 O ATOM 0 H SER A 22 -5.623 -1.303 4.060 1.00 0.00 H new ATOM 0 HA SER A 22 -7.416 -0.334 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.274 1.577 4.663 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.362 2.432 3.136 1.00 0.00 H new ATOM 0 HG SER A 22 -8.345 2.600 4.351 1.00 0.00 H new ATOM 314 N GLY A 23 -5.496 -0.322 0.838 1.00 0.00 N ATOM 315 CA GLY A 23 -5.112 -0.091 -0.581 1.00 0.00 C ATOM 316 C GLY A 23 -4.120 1.071 -0.652 1.00 0.00 C ATOM 317 O GLY A 23 -3.803 1.565 -1.716 1.00 0.00 O ATOM 0 H GLY A 23 -5.195 -1.215 1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.665 -0.992 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.996 0.133 -1.177 1.00 0.00 H new ATOM 321 N LYS A 24 -3.633 1.517 0.475 1.00 0.00 N ATOM 322 CA LYS A 24 -2.672 2.649 0.473 1.00 0.00 C ATOM 323 C LYS A 24 -1.334 2.208 1.048 1.00 0.00 C ATOM 324 O LYS A 24 -1.266 1.466 2.008 1.00 0.00 O ATOM 325 CB LYS A 24 -3.229 3.788 1.320 1.00 0.00 C ATOM 326 CG LYS A 24 -4.542 4.261 0.708 1.00 0.00 C ATOM 327 CD LYS A 24 -5.348 5.035 1.753 1.00 0.00 C ATOM 328 CE LYS A 24 -4.544 6.252 2.220 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.009 6.670 3.572 1.00 0.00 N ATOM 0 H LYS A 24 -3.862 1.143 1.396 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.526 2.984 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.390 3.452 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.515 4.610 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.344 4.895 -0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.117 3.406 0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.300 5.355 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.578 4.390 2.601 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.482 6.009 2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.664 7.073 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.462 7.496 3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.018 6.918 3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.872 5.888 4.243 1.00 0.00 H new ATOM 343 N CYS A 25 -0.265 2.679 0.473 1.00 0.00 N ATOM 344 CA CYS A 25 1.075 2.309 0.992 1.00 0.00 C ATOM 345 C CYS A 25 1.135 2.690 2.469 1.00 0.00 C ATOM 346 O CYS A 25 0.249 3.347 2.975 1.00 0.00 O ATOM 347 CB CYS A 25 2.158 3.073 0.226 1.00 0.00 C ATOM 348 SG CYS A 25 3.038 1.945 -0.885 1.00 0.00 S ATOM 0 H CYS A 25 -0.263 3.304 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 25 1.242 1.239 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.708 3.884 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.859 3.528 0.926 1.00 0.00 H new