USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -137:sc= 0.171 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= -0.648 (180deg=-1.65!) 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= -0.0432 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 -55:sc= 0.22 USER MOD Single : A 24 LYS NZ :NH3+ -113:sc= -0.778! (180deg=-3.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.056 27.963 -3.569 1.00 0.00 N ATOM 2 CA CYS A 1 15.308 26.863 -4.541 1.00 0.00 C ATOM 3 C CYS A 1 14.047 26.603 -5.383 1.00 0.00 C ATOM 4 O CYS A 1 13.113 27.382 -5.343 1.00 0.00 O ATOM 5 CB CYS A 1 15.719 25.600 -3.760 1.00 0.00 C ATOM 6 SG CYS A 1 14.609 24.945 -2.488 1.00 0.00 S ATOM 0 H1 CYS A 1 15.877 28.602 -3.547 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.211 28.495 -3.859 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.905 27.561 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 1 16.112 27.141 -5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.889 24.806 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.677 25.807 -3.284 1.00 0.00 H new ATOM 13 N LYS A 2 14.058 25.519 -6.121 1.00 0.00 N ATOM 14 CA LYS A 2 12.896 25.151 -6.989 1.00 0.00 C ATOM 15 C LYS A 2 12.390 23.724 -6.747 1.00 0.00 C ATOM 16 O LYS A 2 13.139 22.830 -6.405 1.00 0.00 O ATOM 17 CB LYS A 2 13.323 25.310 -8.463 1.00 0.00 C ATOM 18 CG LYS A 2 12.999 26.737 -8.945 1.00 0.00 C ATOM 19 CD LYS A 2 13.427 26.888 -10.419 1.00 0.00 C ATOM 20 CE LYS A 2 13.192 28.341 -10.883 1.00 0.00 C ATOM 21 NZ LYS A 2 14.497 29.025 -11.101 1.00 0.00 N ATOM 0 H LYS A 2 14.838 24.862 -6.159 1.00 0.00 H new ATOM 0 HA LYS A 2 12.069 25.816 -6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.390 25.114 -8.566 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.804 24.579 -9.083 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.932 26.934 -8.842 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.519 27.469 -8.327 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.479 26.626 -10.531 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.859 26.200 -11.045 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.611 28.347 -11.805 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.610 28.880 -10.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.363 29.831 -11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.867 29.366 -10.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.174 28.356 -11.521 1.00 0.00 H new ATOM 35 N GLY A 3 11.105 23.576 -6.944 1.00 0.00 N ATOM 36 CA GLY A 3 10.423 22.260 -6.760 1.00 0.00 C ATOM 37 C GLY A 3 10.313 21.512 -8.094 1.00 0.00 C ATOM 38 O GLY A 3 10.605 22.049 -9.147 1.00 0.00 O ATOM 0 H GLY A 3 10.485 24.333 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.978 21.655 -6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.428 22.416 -6.342 1.00 0.00 H new ATOM 42 N LYS A 4 9.884 20.279 -7.994 1.00 0.00 N ATOM 43 CA LYS A 4 9.724 19.416 -9.205 1.00 0.00 C ATOM 44 C LYS A 4 8.872 20.101 -10.289 1.00 0.00 C ATOM 45 O LYS A 4 7.868 20.720 -9.994 1.00 0.00 O ATOM 46 CB LYS A 4 9.071 18.080 -8.770 1.00 0.00 C ATOM 47 CG LYS A 4 7.654 18.317 -8.183 1.00 0.00 C ATOM 48 CD LYS A 4 7.245 17.111 -7.315 1.00 0.00 C ATOM 49 CE LYS A 4 5.834 17.349 -6.751 1.00 0.00 C ATOM 50 NZ LYS A 4 5.473 16.247 -5.815 1.00 0.00 N ATOM 0 H LYS A 4 9.635 19.828 -7.114 1.00 0.00 H new ATOM 0 HA LYS A 4 10.706 19.235 -9.642 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.006 17.408 -9.625 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.699 17.590 -8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.645 19.228 -7.585 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.934 18.458 -8.989 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.263 16.197 -7.909 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.957 16.976 -6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.797 18.307 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.111 17.399 -7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.519 16.412 -5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.492 15.340 -6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.156 16.219 -5.032 1.00 0.00 H new ATOM 64 N GLY A 5 9.316 19.964 -11.512 1.00 0.00 N ATOM 65 CA GLY A 5 8.597 20.571 -12.670 1.00 0.00 C ATOM 66 C GLY A 5 8.868 22.074 -12.812 1.00 0.00 C ATOM 67 O GLY A 5 8.175 22.732 -13.564 1.00 0.00 O ATOM 0 H GLY A 5 10.160 19.448 -11.760 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.898 20.063 -13.586 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.526 20.408 -12.553 1.00 0.00 H new ATOM 71 N ALA A 6 9.849 22.579 -12.099 1.00 0.00 N ATOM 72 CA ALA A 6 10.175 24.040 -12.187 1.00 0.00 C ATOM 73 C ALA A 6 11.302 24.302 -13.197 1.00 0.00 C ATOM 74 O ALA A 6 11.971 23.387 -13.634 1.00 0.00 O ATOM 75 CB ALA A 6 10.597 24.524 -10.806 1.00 0.00 C ATOM 0 H ALA A 6 10.437 22.043 -11.461 1.00 0.00 H new ATOM 0 HA ALA A 6 9.293 24.580 -12.529 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.838 25.586 -10.851 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.781 24.367 -10.100 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.474 23.966 -10.477 1.00 0.00 H new ATOM 81 N LYS A 7 11.474 25.557 -13.534 1.00 0.00 N ATOM 82 CA LYS A 7 12.533 25.970 -14.511 1.00 0.00 C ATOM 83 C LYS A 7 13.914 25.952 -13.835 1.00 0.00 C ATOM 84 O LYS A 7 14.392 26.947 -13.323 1.00 0.00 O ATOM 85 CB LYS A 7 12.195 27.396 -15.036 1.00 0.00 C ATOM 86 CG LYS A 7 11.468 27.316 -16.399 1.00 0.00 C ATOM 87 CD LYS A 7 10.019 26.804 -16.217 1.00 0.00 C ATOM 88 CE LYS A 7 9.073 27.976 -15.920 1.00 0.00 C ATOM 89 NZ LYS A 7 7.682 27.463 -15.775 1.00 0.00 N ATOM 0 H LYS A 7 10.915 26.327 -13.167 1.00 0.00 H new ATOM 0 HA LYS A 7 12.561 25.272 -15.348 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.567 27.916 -14.313 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.111 27.978 -15.140 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.455 28.300 -16.868 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.013 26.651 -17.069 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.694 26.285 -17.118 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.981 26.082 -15.402 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.382 28.485 -15.007 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.120 28.709 -16.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.039 28.255 -15.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.390 26.996 -16.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.644 26.779 -14.993 1.00 0.00 H new ATOM 103 N CYS A 8 14.508 24.790 -13.864 1.00 0.00 N ATOM 104 CA CYS A 8 15.854 24.579 -13.256 1.00 0.00 C ATOM 105 C CYS A 8 17.002 24.926 -14.214 1.00 0.00 C ATOM 106 O CYS A 8 16.798 25.483 -15.275 1.00 0.00 O ATOM 107 CB CYS A 8 15.955 23.125 -12.848 1.00 0.00 C ATOM 108 SG CYS A 8 16.360 21.902 -14.117 1.00 0.00 S ATOM 0 H CYS A 8 14.106 23.957 -14.295 1.00 0.00 H new ATOM 0 HA CYS A 8 15.952 25.246 -12.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.709 23.052 -12.064 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.002 22.838 -12.402 1.00 0.00 H new ATOM 113 N SER A 9 18.183 24.572 -13.776 1.00 0.00 N ATOM 114 CA SER A 9 19.430 24.815 -14.564 1.00 0.00 C ATOM 115 C SER A 9 20.504 23.874 -14.039 1.00 0.00 C ATOM 116 O SER A 9 20.809 23.855 -12.865 1.00 0.00 O ATOM 117 CB SER A 9 19.962 26.255 -14.412 1.00 0.00 C ATOM 118 OG SER A 9 19.090 26.955 -13.533 1.00 0.00 O ATOM 0 H SER A 9 18.339 24.112 -12.879 1.00 0.00 H new ATOM 0 HA SER A 9 19.195 24.650 -15.616 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.977 26.246 -14.015 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.003 26.750 -15.382 1.00 0.00 H new ATOM 0 HG SER A 9 19.409 27.875 -13.419 1.00 0.00 H new ATOM 124 N ARG A 10 21.048 23.126 -14.956 1.00 0.00 N ATOM 125 CA ARG A 10 22.120 22.138 -14.607 1.00 0.00 C ATOM 126 C ARG A 10 23.448 22.849 -14.328 1.00 0.00 C ATOM 127 O ARG A 10 24.405 22.240 -13.892 1.00 0.00 O ATOM 128 CB ARG A 10 22.273 21.149 -15.779 1.00 0.00 C ATOM 129 CG ARG A 10 21.177 20.068 -15.662 1.00 0.00 C ATOM 130 CD ARG A 10 21.341 19.041 -16.799 1.00 0.00 C ATOM 131 NE ARG A 10 22.557 18.212 -16.528 1.00 0.00 N ATOM 132 CZ ARG A 10 22.552 17.244 -15.644 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.471 16.967 -14.963 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.656 16.573 -15.470 1.00 0.00 N ATOM 0 H ARG A 10 20.797 23.153 -15.944 1.00 0.00 H new ATOM 0 HA ARG A 10 21.840 21.600 -13.701 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.186 21.674 -16.730 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.261 20.689 -15.759 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.246 19.569 -14.695 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.191 20.529 -15.714 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.458 18.406 -16.864 1.00 0.00 H new ATOM 0 HD3 ARG A 10 21.438 19.551 -17.757 1.00 0.00 H new ATOM 0 HE ARG A 10 23.414 18.406 -17.046 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.619 17.506 -15.117 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.479 16.211 -14.278 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.487 16.808 -16.013 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.689 15.813 -14.791 1.00 0.00 H new ATOM 148 N LEU A 11 23.452 24.129 -14.595 1.00 0.00 N ATOM 149 CA LEU A 11 24.661 24.971 -14.376 1.00 0.00 C ATOM 150 C LEU A 11 24.549 25.637 -12.995 1.00 0.00 C ATOM 151 O LEU A 11 25.549 26.021 -12.420 1.00 0.00 O ATOM 152 CB LEU A 11 24.721 26.035 -15.490 1.00 0.00 C ATOM 153 CG LEU A 11 26.130 26.693 -15.545 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.077 25.837 -16.416 1.00 0.00 C ATOM 155 CD2 LEU A 11 26.012 28.102 -16.160 1.00 0.00 C ATOM 0 H LEU A 11 22.647 24.636 -14.964 1.00 0.00 H new ATOM 0 HA LEU A 11 25.570 24.371 -14.407 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.491 25.576 -16.451 1.00 0.00 H new ATOM 0 HB3 LEU A 11 23.964 26.799 -15.312 1.00 0.00 H new ATOM 0 HG LEU A 11 26.532 26.762 -14.534 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.061 26.304 -16.450 1.00 0.00 H new ATOM 0 HD12 LEU A 11 27.163 24.839 -15.987 1.00 0.00 H new ATOM 0 HD13 LEU A 11 26.675 25.764 -17.427 1.00 0.00 H new ATOM 0 HD21 LEU A 11 26.998 28.565 -16.200 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.606 28.026 -17.169 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.349 28.712 -15.547 1.00 0.00 H new ATOM 167 N MET A 12 23.334 25.746 -12.504 1.00 0.00 N ATOM 168 CA MET A 12 23.098 26.382 -11.169 1.00 0.00 C ATOM 169 C MET A 12 21.945 25.683 -10.424 1.00 0.00 C ATOM 170 O MET A 12 21.121 26.350 -9.831 1.00 0.00 O ATOM 171 CB MET A 12 22.771 27.887 -11.397 1.00 0.00 C ATOM 172 CG MET A 12 24.032 28.664 -11.816 1.00 0.00 C ATOM 173 SD MET A 12 25.481 28.564 -10.733 1.00 0.00 S ATOM 174 CE MET A 12 25.056 29.914 -9.603 1.00 0.00 C ATOM 0 H MET A 12 22.491 25.419 -12.976 1.00 0.00 H new ATOM 0 HA MET A 12 23.991 26.284 -10.551 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.006 27.985 -12.167 1.00 0.00 H new ATOM 0 HB3 MET A 12 22.361 28.317 -10.483 1.00 0.00 H new ATOM 0 HG2 MET A 12 24.328 28.315 -12.805 1.00 0.00 H new ATOM 0 HG3 MET A 12 23.760 29.715 -11.917 1.00 0.00 H new ATOM 0 HE1 MET A 12 25.836 30.016 -8.849 1.00 0.00 H new ATOM 0 HE2 MET A 12 24.969 30.844 -10.164 1.00 0.00 H new ATOM 0 HE3 MET A 12 24.106 29.695 -9.115 1.00 0.00 H new ATOM 184 N TYR A 13 21.950 24.369 -10.498 1.00 0.00 N ATOM 185 CA TYR A 13 20.944 23.442 -9.863 1.00 0.00 C ATOM 186 C TYR A 13 19.953 24.117 -8.908 1.00 0.00 C ATOM 187 O TYR A 13 19.932 23.917 -7.708 1.00 0.00 O ATOM 188 CB TYR A 13 21.745 22.331 -9.139 1.00 0.00 C ATOM 189 CG TYR A 13 22.252 21.341 -10.203 1.00 0.00 C ATOM 190 CD1 TYR A 13 21.412 20.364 -10.702 1.00 0.00 C ATOM 191 CD2 TYR A 13 23.548 21.413 -10.679 1.00 0.00 C ATOM 192 CE1 TYR A 13 21.856 19.478 -11.661 1.00 0.00 C ATOM 193 CE2 TYR A 13 23.990 20.525 -11.638 1.00 0.00 C ATOM 194 CZ TYR A 13 23.148 19.552 -12.137 1.00 0.00 C ATOM 195 OH TYR A 13 23.588 18.666 -13.100 1.00 0.00 O ATOM 0 H TYR A 13 22.670 23.864 -11.015 1.00 0.00 H new ATOM 0 HA TYR A 13 20.309 23.043 -10.654 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.582 22.761 -8.589 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.115 21.819 -8.412 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.398 20.294 -10.337 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.219 22.169 -10.298 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.187 18.721 -12.042 1.00 0.00 H new ATOM 0 HE2 TYR A 13 25.005 20.592 -12.002 1.00 0.00 H new ATOM 0 HH TYR A 13 24.522 18.861 -13.322 1.00 0.00 H new ATOM 205 N ASP A 14 19.157 24.921 -9.559 1.00 0.00 N ATOM 206 CA ASP A 14 18.083 25.727 -8.910 1.00 0.00 C ATOM 207 C ASP A 14 17.189 24.886 -8.008 1.00 0.00 C ATOM 208 O ASP A 14 16.689 25.363 -7.009 1.00 0.00 O ATOM 209 CB ASP A 14 17.249 26.372 -9.997 1.00 0.00 C ATOM 210 CG ASP A 14 16.809 27.784 -9.579 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.022 27.858 -8.647 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.284 28.710 -10.215 1.00 0.00 O ATOM 0 H ASP A 14 19.212 25.057 -10.568 1.00 0.00 H new ATOM 0 HA ASP A 14 18.554 26.479 -8.277 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.825 26.424 -10.921 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.372 25.758 -10.202 1.00 0.00 H new ATOM 217 N CYS A 15 17.031 23.652 -8.405 1.00 0.00 N ATOM 218 CA CYS A 15 16.187 22.706 -7.628 1.00 0.00 C ATOM 219 C CYS A 15 16.762 22.479 -6.232 1.00 0.00 C ATOM 220 O CYS A 15 17.963 22.430 -6.047 1.00 0.00 O ATOM 221 CB CYS A 15 16.114 21.400 -8.401 1.00 0.00 C ATOM 222 SG CYS A 15 15.860 21.596 -10.178 1.00 0.00 S ATOM 0 H CYS A 15 17.456 23.257 -9.244 1.00 0.00 H new ATOM 0 HA CYS A 15 15.188 23.121 -7.498 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.037 20.844 -8.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.302 20.797 -7.995 1.00 0.00 H new ATOM 227 N CYS A 16 15.858 22.351 -5.297 1.00 0.00 N ATOM 228 CA CYS A 16 16.226 22.127 -3.872 1.00 0.00 C ATOM 229 C CYS A 16 17.089 20.874 -3.713 1.00 0.00 C ATOM 230 O CYS A 16 18.099 20.893 -3.036 1.00 0.00 O ATOM 231 CB CYS A 16 14.921 22.013 -3.096 1.00 0.00 C ATOM 232 SG CYS A 16 13.736 23.353 -3.373 1.00 0.00 S ATOM 0 H CYS A 16 14.854 22.394 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 16 16.826 22.953 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.444 21.068 -3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.153 21.970 -2.032 1.00 0.00 H new ATOM 237 N THR A 17 16.645 19.828 -4.358 1.00 0.00 N ATOM 238 CA THR A 17 17.374 18.518 -4.308 1.00 0.00 C ATOM 239 C THR A 17 18.150 18.264 -5.610 1.00 0.00 C ATOM 240 O THR A 17 18.311 17.135 -6.034 1.00 0.00 O ATOM 241 CB THR A 17 16.332 17.393 -4.058 1.00 0.00 C ATOM 242 OG1 THR A 17 15.472 17.894 -3.043 1.00 0.00 O ATOM 243 CG2 THR A 17 16.980 16.155 -3.406 1.00 0.00 C ATOM 0 H THR A 17 15.798 19.822 -4.926 1.00 0.00 H new ATOM 0 HA THR A 17 18.106 18.536 -3.500 1.00 0.00 H new ATOM 0 HB THR A 17 15.861 17.128 -5.004 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.784 17.227 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 17 16.221 15.389 -3.246 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.758 15.764 -4.062 1.00 0.00 H new ATOM 0 HG23 THR A 17 17.419 16.436 -2.449 1.00 0.00 H new ATOM 251 N GLY A 18 18.607 19.349 -6.187 1.00 0.00 N ATOM 252 CA GLY A 18 19.395 19.338 -7.472 1.00 0.00 C ATOM 253 C GLY A 18 18.958 18.225 -8.444 1.00 0.00 C ATOM 254 O GLY A 18 19.777 17.553 -9.040 1.00 0.00 O ATOM 0 H GLY A 18 18.462 20.284 -5.806 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.287 20.304 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.453 19.214 -7.241 1.00 0.00 H new ATOM 258 N SER A 19 17.662 18.084 -8.558 1.00 0.00 N ATOM 259 CA SER A 19 17.040 17.052 -9.448 1.00 0.00 C ATOM 260 C SER A 19 17.008 17.459 -10.930 1.00 0.00 C ATOM 261 O SER A 19 16.748 16.636 -11.786 1.00 0.00 O ATOM 262 CB SER A 19 15.616 16.811 -8.939 1.00 0.00 C ATOM 263 OG SER A 19 15.618 15.488 -8.422 1.00 0.00 O ATOM 0 H SER A 19 16.987 18.660 -8.055 1.00 0.00 H new ATOM 0 HA SER A 19 17.648 16.148 -9.405 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.347 17.533 -8.168 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.888 16.917 -9.743 1.00 0.00 H new ATOM 0 HG SER A 19 14.727 15.271 -8.076 1.00 0.00 H new ATOM 269 N CYS A 20 17.270 18.720 -11.153 1.00 0.00 N ATOM 270 CA CYS A 20 17.298 19.351 -12.511 1.00 0.00 C ATOM 271 C CYS A 20 17.496 18.422 -13.716 1.00 0.00 C ATOM 272 O CYS A 20 18.441 17.660 -13.787 1.00 0.00 O ATOM 273 CB CYS A 20 18.402 20.412 -12.529 1.00 0.00 C ATOM 274 SG CYS A 20 18.343 21.596 -13.893 1.00 0.00 S ATOM 0 H CYS A 20 17.478 19.378 -10.402 1.00 0.00 H new ATOM 0 HA CYS A 20 16.294 19.754 -12.643 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.361 20.966 -11.591 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.366 19.904 -12.557 1.00 0.00 H new ATOM 279 N ARG A 21 16.562 18.547 -14.624 1.00 0.00 N ATOM 280 CA ARG A 21 16.559 17.741 -15.878 1.00 0.00 C ATOM 281 C ARG A 21 16.781 18.718 -17.040 1.00 0.00 C ATOM 282 O ARG A 21 15.912 18.955 -17.858 1.00 0.00 O ATOM 283 CB ARG A 21 15.192 17.009 -16.039 1.00 0.00 C ATOM 284 CG ARG A 21 14.846 16.180 -14.774 1.00 0.00 C ATOM 285 CD ARG A 21 13.334 15.885 -14.764 1.00 0.00 C ATOM 286 NE ARG A 21 12.960 15.390 -13.402 1.00 0.00 N ATOM 287 CZ ARG A 21 11.742 15.513 -12.930 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.799 16.076 -13.640 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.504 15.056 -11.731 1.00 0.00 N ATOM 0 H ARG A 21 15.778 19.195 -14.543 1.00 0.00 H new ATOM 0 HA ARG A 21 17.341 16.982 -15.857 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.405 17.740 -16.224 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.228 16.352 -16.908 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.411 15.248 -14.769 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.128 16.729 -13.876 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.770 16.785 -15.009 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.088 15.139 -15.520 1.00 0.00 H new ATOM 0 HE ARG A 21 13.673 14.944 -12.824 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.005 16.427 -14.575 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.857 16.164 -13.259 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.253 14.620 -11.193 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.569 15.134 -11.332 1.00 0.00 H new ATOM 303 N SER A 22 17.971 19.267 -17.035 1.00 0.00 N ATOM 304 CA SER A 22 18.415 20.244 -18.082 1.00 0.00 C ATOM 305 C SER A 22 17.412 21.383 -18.304 1.00 0.00 C ATOM 306 O SER A 22 17.310 21.931 -19.385 1.00 0.00 O ATOM 307 CB SER A 22 18.648 19.454 -19.395 1.00 0.00 C ATOM 308 OG SER A 22 19.511 20.288 -20.154 1.00 0.00 O ATOM 0 H SER A 22 18.677 19.072 -16.325 1.00 0.00 H new ATOM 0 HA SER A 22 19.333 20.725 -17.745 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.103 18.483 -19.200 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.711 19.268 -19.920 1.00 0.00 H new ATOM 0 HG SER A 22 19.106 21.175 -20.253 1.00 0.00 H new ATOM 314 N GLY A 23 16.706 21.697 -17.251 1.00 0.00 N ATOM 315 CA GLY A 23 15.687 22.791 -17.317 1.00 0.00 C ATOM 316 C GLY A 23 14.411 22.469 -16.540 1.00 0.00 C ATOM 317 O GLY A 23 13.679 23.381 -16.211 1.00 0.00 O ATOM 0 H GLY A 23 16.790 21.242 -16.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.123 23.710 -16.924 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.432 22.980 -18.360 1.00 0.00 H new ATOM 321 N LYS A 24 14.167 21.208 -16.267 1.00 0.00 N ATOM 322 CA LYS A 24 12.929 20.830 -15.503 1.00 0.00 C ATOM 323 C LYS A 24 13.348 20.085 -14.233 1.00 0.00 C ATOM 324 O LYS A 24 13.910 19.014 -14.327 1.00 0.00 O ATOM 325 CB LYS A 24 12.043 19.928 -16.393 1.00 0.00 C ATOM 326 CG LYS A 24 11.175 20.799 -17.333 1.00 0.00 C ATOM 327 CD LYS A 24 10.058 21.534 -16.531 1.00 0.00 C ATOM 328 CE LYS A 24 10.279 23.056 -16.588 1.00 0.00 C ATOM 329 NZ LYS A 24 9.190 23.751 -15.850 1.00 0.00 N ATOM 0 H LYS A 24 14.766 20.428 -16.537 1.00 0.00 H new ATOM 0 HA LYS A 24 12.360 21.718 -15.227 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.669 19.256 -16.981 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.404 19.303 -15.769 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.803 21.529 -17.843 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.724 20.173 -18.103 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.080 21.285 -16.943 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.062 21.197 -15.494 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.245 23.309 -16.152 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.300 23.391 -17.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.608 24.294 -16.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.596 23.048 -15.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.604 24.397 -15.148 1.00 0.00 H new ATOM 343 N CYS A 25 13.069 20.641 -13.078 1.00 0.00 N ATOM 344 CA CYS A 25 13.466 19.950 -11.814 1.00 0.00 C ATOM 345 C CYS A 25 12.912 18.524 -11.701 1.00 0.00 C ATOM 346 O CYS A 25 11.724 18.291 -11.606 1.00 0.00 O ATOM 347 CB CYS A 25 12.993 20.814 -10.646 1.00 0.00 C ATOM 348 SG CYS A 25 13.973 22.301 -10.339 1.00 0.00 S ATOM 0 H CYS A 25 12.589 21.533 -12.958 1.00 0.00 H new ATOM 0 HA CYS A 25 14.550 19.836 -11.805 1.00 0.00 H new ATOM 0 HB2 CYS A 25 11.960 21.111 -10.830 1.00 0.00 H new ATOM 0 HB3 CYS A 25 12.993 20.205 -9.742 1.00 0.00 H new