USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 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 Single : A 1 CYS N :NH3+ -144:sc= 0.17 (180deg=0.000248) USER MOD Single : A 2 LYS NZ :NH3+ -130:sc= -0.148 (180deg=-1.74!) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -0.128 (180deg=-0.653) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 59:sc= 0.68 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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -110:sc= -0.256 (180deg=-1.57!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.740 27.853 -3.464 1.00 0.00 N ATOM 2 CA CYS A 1 15.106 26.790 -4.443 1.00 0.00 C ATOM 3 C CYS A 1 13.945 26.554 -5.422 1.00 0.00 C ATOM 4 O CYS A 1 12.951 27.255 -5.375 1.00 0.00 O ATOM 5 CB CYS A 1 15.427 25.496 -3.681 1.00 0.00 C ATOM 6 SG CYS A 1 14.169 24.810 -2.574 1.00 0.00 S ATOM 0 H1 CYS A 1 15.580 28.424 -3.242 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.004 28.464 -3.873 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.380 27.414 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 1 15.981 27.103 -5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.674 24.731 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.326 25.673 -3.091 1.00 0.00 H new ATOM 13 N LYS A 2 14.108 25.576 -6.279 1.00 0.00 N ATOM 14 CA LYS A 2 13.050 25.246 -7.290 1.00 0.00 C ATOM 15 C LYS A 2 12.397 23.887 -6.995 1.00 0.00 C ATOM 16 O LYS A 2 13.071 22.903 -6.763 1.00 0.00 O ATOM 17 CB LYS A 2 13.698 25.229 -8.689 1.00 0.00 C ATOM 18 CG LYS A 2 13.633 26.630 -9.341 1.00 0.00 C ATOM 19 CD LYS A 2 14.623 27.597 -8.645 1.00 0.00 C ATOM 20 CE LYS A 2 15.219 28.563 -9.684 1.00 0.00 C ATOM 21 NZ LYS A 2 16.324 29.351 -9.070 1.00 0.00 N ATOM 0 H LYS A 2 14.938 24.985 -6.323 1.00 0.00 H new ATOM 0 HA LYS A 2 12.266 26.002 -7.244 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.737 24.908 -8.610 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.187 24.504 -9.323 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.873 26.556 -10.402 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.619 27.024 -9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.110 28.158 -7.864 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.419 27.032 -8.161 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.593 28.003 -10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.445 29.234 -10.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.179 30.362 -9.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.332 29.195 -8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.233 29.047 -9.474 1.00 0.00 H new ATOM 35 N GLY A 3 11.087 23.894 -7.021 1.00 0.00 N ATOM 36 CA GLY A 3 10.291 22.655 -6.757 1.00 0.00 C ATOM 37 C GLY A 3 10.275 21.738 -7.987 1.00 0.00 C ATOM 38 O GLY A 3 10.784 22.090 -9.033 1.00 0.00 O ATOM 0 H GLY A 3 10.525 24.722 -7.218 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.715 22.121 -5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.270 22.925 -6.487 1.00 0.00 H new ATOM 42 N LYS A 4 9.683 20.583 -7.823 1.00 0.00 N ATOM 43 CA LYS A 4 9.610 19.607 -8.953 1.00 0.00 C ATOM 44 C LYS A 4 8.906 20.201 -10.186 1.00 0.00 C ATOM 45 O LYS A 4 7.957 20.951 -10.062 1.00 0.00 O ATOM 46 CB LYS A 4 8.862 18.340 -8.474 1.00 0.00 C ATOM 47 CG LYS A 4 7.437 18.680 -7.967 1.00 0.00 C ATOM 48 CD LYS A 4 6.718 17.381 -7.533 1.00 0.00 C ATOM 49 CE LYS A 4 6.154 16.634 -8.761 1.00 0.00 C ATOM 50 NZ LYS A 4 5.108 17.454 -9.435 1.00 0.00 N ATOM 0 H LYS A 4 9.246 20.273 -6.955 1.00 0.00 H new ATOM 0 HA LYS A 4 10.627 19.356 -9.254 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.797 17.623 -9.293 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.429 17.861 -7.676 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.494 19.374 -7.128 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.869 19.177 -8.753 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.414 16.736 -6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.909 17.620 -6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.959 16.414 -9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.731 15.678 -8.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.460 16.830 -9.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.573 17.989 -8.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.560 18.116 -10.098 1.00 0.00 H new ATOM 64 N GLY A 5 9.407 19.840 -11.339 1.00 0.00 N ATOM 65 CA GLY A 5 8.832 20.335 -12.625 1.00 0.00 C ATOM 66 C GLY A 5 9.082 21.835 -12.838 1.00 0.00 C ATOM 67 O GLY A 5 8.492 22.425 -13.723 1.00 0.00 O ATOM 0 H GLY A 5 10.204 19.212 -11.445 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.267 19.776 -13.453 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.759 20.143 -12.638 1.00 0.00 H new ATOM 71 N ALA A 6 9.943 22.412 -12.033 1.00 0.00 N ATOM 72 CA ALA A 6 10.245 23.871 -12.169 1.00 0.00 C ATOM 73 C ALA A 6 11.279 24.118 -13.271 1.00 0.00 C ATOM 74 O ALA A 6 12.025 23.231 -13.633 1.00 0.00 O ATOM 75 CB ALA A 6 10.782 24.396 -10.837 1.00 0.00 C ATOM 0 H ALA A 6 10.449 21.934 -11.288 1.00 0.00 H new ATOM 0 HA ALA A 6 9.328 24.394 -12.439 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.005 25.459 -10.928 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.033 24.247 -10.059 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.691 23.856 -10.573 1.00 0.00 H new ATOM 81 N LYS A 7 11.279 25.331 -13.764 1.00 0.00 N ATOM 82 CA LYS A 7 12.231 25.729 -14.845 1.00 0.00 C ATOM 83 C LYS A 7 13.625 25.899 -14.216 1.00 0.00 C ATOM 84 O LYS A 7 14.049 26.988 -13.877 1.00 0.00 O ATOM 85 CB LYS A 7 11.733 27.054 -15.483 1.00 0.00 C ATOM 86 CG LYS A 7 12.474 27.305 -16.824 1.00 0.00 C ATOM 87 CD LYS A 7 11.781 26.519 -17.963 1.00 0.00 C ATOM 88 CE LYS A 7 12.603 26.652 -19.258 1.00 0.00 C ATOM 89 NZ LYS A 7 11.958 25.867 -20.348 1.00 0.00 N ATOM 0 H LYS A 7 10.650 26.073 -13.458 1.00 0.00 H new ATOM 0 HA LYS A 7 12.287 24.972 -15.627 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.658 27.003 -15.655 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.908 27.885 -14.800 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.476 28.370 -17.055 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.515 26.995 -16.738 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.685 25.469 -17.688 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.772 26.901 -18.120 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.676 27.700 -19.547 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.620 26.295 -19.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.517 25.960 -21.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.910 24.865 -20.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.996 26.227 -20.513 1.00 0.00 H new ATOM 103 N CYS A 8 14.293 24.782 -14.084 1.00 0.00 N ATOM 104 CA CYS A 8 15.661 24.757 -13.489 1.00 0.00 C ATOM 105 C CYS A 8 16.753 25.132 -14.503 1.00 0.00 C ATOM 106 O CYS A 8 16.473 25.674 -15.555 1.00 0.00 O ATOM 107 CB CYS A 8 15.909 23.354 -12.946 1.00 0.00 C ATOM 108 SG CYS A 8 16.655 22.125 -14.043 1.00 0.00 S ATOM 0 H CYS A 8 13.940 23.869 -14.370 1.00 0.00 H new ATOM 0 HA CYS A 8 15.710 25.502 -12.695 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.548 23.446 -12.068 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.953 22.957 -12.604 1.00 0.00 H new ATOM 113 N SER A 9 17.972 24.826 -14.132 1.00 0.00 N ATOM 114 CA SER A 9 19.158 25.112 -14.992 1.00 0.00 C ATOM 115 C SER A 9 20.308 24.217 -14.528 1.00 0.00 C ATOM 116 O SER A 9 20.660 24.177 -13.362 1.00 0.00 O ATOM 117 CB SER A 9 19.619 26.584 -14.879 1.00 0.00 C ATOM 118 OG SER A 9 18.717 27.266 -14.017 1.00 0.00 O ATOM 0 H SER A 9 18.198 24.378 -13.244 1.00 0.00 H new ATOM 0 HA SER A 9 18.880 24.922 -16.029 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.634 26.635 -14.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.635 27.054 -15.862 1.00 0.00 H new ATOM 0 HG SER A 9 18.717 26.836 -13.137 1.00 0.00 H new ATOM 124 N ARG A 10 20.855 23.531 -15.493 1.00 0.00 N ATOM 125 CA ARG A 10 21.993 22.590 -15.244 1.00 0.00 C ATOM 126 C ARG A 10 23.287 23.327 -14.897 1.00 0.00 C ATOM 127 O ARG A 10 24.217 22.730 -14.392 1.00 0.00 O ATOM 128 CB ARG A 10 22.229 21.717 -16.502 1.00 0.00 C ATOM 129 CG ARG A 10 22.164 22.580 -17.795 1.00 0.00 C ATOM 130 CD ARG A 10 23.269 22.155 -18.788 1.00 0.00 C ATOM 131 NE ARG A 10 23.962 23.384 -19.283 1.00 0.00 N ATOM 132 CZ ARG A 10 24.864 24.009 -18.564 1.00 0.00 C ATOM 133 NH1 ARG A 10 25.190 23.573 -17.376 1.00 0.00 N ATOM 134 NH2 ARG A 10 25.421 25.074 -19.072 1.00 0.00 N ATOM 0 H ARG A 10 20.557 23.582 -16.467 1.00 0.00 H new ATOM 0 HA ARG A 10 21.722 21.969 -14.390 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.201 21.229 -16.434 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.479 20.928 -16.548 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.186 22.471 -18.263 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.281 23.634 -17.542 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.981 21.490 -18.300 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.836 21.602 -19.622 1.00 0.00 H new ATOM 0 HE ARG A 10 23.727 23.747 -20.207 1.00 0.00 H new ATOM 0 HH11 ARG A 10 24.742 22.738 -16.998 1.00 0.00 H new ATOM 0 HH12 ARG A 10 25.893 24.067 -16.826 1.00 0.00 H new ATOM 0 HH21 ARG A 10 25.151 25.397 -20.001 1.00 0.00 H new ATOM 0 HH22 ARG A 10 26.126 25.584 -18.540 1.00 0.00 H new ATOM 148 N LEU A 11 23.312 24.604 -15.176 1.00 0.00 N ATOM 149 CA LEU A 11 24.537 25.403 -14.869 1.00 0.00 C ATOM 150 C LEU A 11 24.591 25.774 -13.382 1.00 0.00 C ATOM 151 O LEU A 11 25.592 26.293 -12.926 1.00 0.00 O ATOM 152 CB LEU A 11 24.533 26.682 -15.745 1.00 0.00 C ATOM 153 CG LEU A 11 23.259 27.549 -15.488 1.00 0.00 C ATOM 154 CD1 LEU A 11 23.680 28.998 -15.157 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.370 27.552 -16.750 1.00 0.00 C ATOM 0 H LEU A 11 22.545 25.126 -15.600 1.00 0.00 H new ATOM 0 HA LEU A 11 25.421 24.805 -15.093 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.425 27.272 -15.533 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.578 26.403 -16.798 1.00 0.00 H new ATOM 0 HG LEU A 11 22.701 27.129 -14.651 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.791 29.603 -14.978 1.00 0.00 H new ATOM 0 HD12 LEU A 11 24.307 29.000 -14.265 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.240 29.415 -15.994 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.482 28.157 -16.568 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.929 27.970 -17.588 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.071 26.531 -16.987 1.00 0.00 H new ATOM 167 N MET A 12 23.523 25.498 -12.666 1.00 0.00 N ATOM 168 CA MET A 12 23.498 25.829 -11.207 1.00 0.00 C ATOM 169 C MET A 12 22.378 25.104 -10.443 1.00 0.00 C ATOM 170 O MET A 12 21.788 25.699 -9.564 1.00 0.00 O ATOM 171 CB MET A 12 23.344 27.379 -11.064 1.00 0.00 C ATOM 172 CG MET A 12 22.079 27.884 -11.805 1.00 0.00 C ATOM 173 SD MET A 12 21.025 29.063 -10.923 1.00 0.00 S ATOM 174 CE MET A 12 21.932 30.573 -11.344 1.00 0.00 C ATOM 0 H MET A 12 22.675 25.061 -13.028 1.00 0.00 H new ATOM 0 HA MET A 12 24.432 25.485 -10.761 1.00 0.00 H new ATOM 0 HB2 MET A 12 23.282 27.646 -10.009 1.00 0.00 H new ATOM 0 HB3 MET A 12 24.227 27.874 -11.467 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.396 28.346 -12.740 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.472 27.018 -12.068 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.439 31.432 -10.890 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.953 30.501 -10.969 1.00 0.00 H new ATOM 0 HE3 MET A 12 21.951 30.696 -12.427 1.00 0.00 H new ATOM 184 N TYR A 13 22.152 23.862 -10.817 1.00 0.00 N ATOM 185 CA TYR A 13 21.107 22.936 -10.223 1.00 0.00 C ATOM 186 C TYR A 13 20.352 23.528 -9.012 1.00 0.00 C ATOM 187 O TYR A 13 20.412 23.064 -7.889 1.00 0.00 O ATOM 188 CB TYR A 13 21.807 21.605 -9.814 1.00 0.00 C ATOM 189 CG TYR A 13 22.850 21.188 -10.869 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.479 20.488 -12.001 1.00 0.00 C ATOM 191 CD2 TYR A 13 24.181 21.512 -10.693 1.00 0.00 C ATOM 192 CE1 TYR A 13 23.419 20.120 -12.940 1.00 0.00 C ATOM 193 CE2 TYR A 13 25.122 21.143 -11.630 1.00 0.00 C ATOM 194 CZ TYR A 13 24.748 20.445 -12.760 1.00 0.00 C ATOM 195 OH TYR A 13 25.687 20.079 -13.702 1.00 0.00 O ATOM 0 H TYR A 13 22.687 23.419 -11.564 1.00 0.00 H new ATOM 0 HA TYR A 13 20.348 22.773 -10.988 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.292 21.727 -8.845 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.062 20.817 -9.701 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.442 20.226 -12.152 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.487 22.059 -9.814 1.00 0.00 H new ATOM 0 HE1 TYR A 13 23.114 19.575 -13.821 1.00 0.00 H new ATOM 0 HE2 TYR A 13 26.160 21.402 -11.479 1.00 0.00 H new ATOM 0 HH TYR A 13 26.573 20.388 -13.418 1.00 0.00 H new ATOM 205 N ASP A 14 19.657 24.574 -9.354 1.00 0.00 N ATOM 206 CA ASP A 14 18.820 25.389 -8.428 1.00 0.00 C ATOM 207 C ASP A 14 17.727 24.617 -7.697 1.00 0.00 C ATOM 208 O ASP A 14 17.199 25.087 -6.706 1.00 0.00 O ATOM 209 CB ASP A 14 18.216 26.519 -9.260 1.00 0.00 C ATOM 210 CG ASP A 14 17.546 25.930 -10.514 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.436 25.450 -10.358 1.00 0.00 O ATOM 212 OD2 ASP A 14 18.184 25.990 -11.553 1.00 0.00 O ATOM 0 H ASP A 14 19.636 24.921 -10.313 1.00 0.00 H new ATOM 0 HA ASP A 14 19.463 25.755 -7.627 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.485 27.070 -8.668 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.992 27.228 -9.548 1.00 0.00 H new ATOM 217 N CYS A 15 17.419 23.458 -8.214 1.00 0.00 N ATOM 218 CA CYS A 15 16.365 22.616 -7.584 1.00 0.00 C ATOM 219 C CYS A 15 16.720 22.302 -6.126 1.00 0.00 C ATOM 220 O CYS A 15 17.874 22.114 -5.787 1.00 0.00 O ATOM 221 CB CYS A 15 16.245 21.355 -8.412 1.00 0.00 C ATOM 222 SG CYS A 15 15.989 21.634 -10.180 1.00 0.00 S ATOM 0 H CYS A 15 17.853 23.059 -9.046 1.00 0.00 H new ATOM 0 HA CYS A 15 15.410 23.141 -7.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.150 20.762 -8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.415 20.762 -8.028 1.00 0.00 H new ATOM 227 N CYS A 16 15.692 22.258 -5.318 1.00 0.00 N ATOM 228 CA CYS A 16 15.832 21.975 -3.862 1.00 0.00 C ATOM 229 C CYS A 16 16.604 20.687 -3.586 1.00 0.00 C ATOM 230 O CYS A 16 17.478 20.651 -2.742 1.00 0.00 O ATOM 231 CB CYS A 16 14.422 21.901 -3.285 1.00 0.00 C ATOM 232 SG CYS A 16 13.345 23.310 -3.646 1.00 0.00 S ATOM 0 H CYS A 16 14.730 22.412 -5.621 1.00 0.00 H new ATOM 0 HA CYS A 16 16.411 22.768 -3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.943 20.997 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.498 21.795 -2.203 1.00 0.00 H new ATOM 237 N THR A 17 16.237 19.679 -4.328 1.00 0.00 N ATOM 238 CA THR A 17 16.894 18.338 -4.185 1.00 0.00 C ATOM 239 C THR A 17 17.752 18.019 -5.418 1.00 0.00 C ATOM 240 O THR A 17 17.817 16.888 -5.860 1.00 0.00 O ATOM 241 CB THR A 17 15.779 17.271 -3.989 1.00 0.00 C ATOM 242 OG1 THR A 17 14.909 17.825 -3.010 1.00 0.00 O ATOM 243 CG2 THR A 17 16.326 16.000 -3.309 1.00 0.00 C ATOM 0 H THR A 17 15.504 19.722 -5.035 1.00 0.00 H new ATOM 0 HA THR A 17 17.560 18.338 -3.322 1.00 0.00 H new ATOM 0 HB THR A 17 15.336 17.029 -4.955 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.174 17.201 -2.835 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.520 15.276 -3.188 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.113 15.567 -3.927 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.733 16.257 -2.331 1.00 0.00 H new ATOM 251 N GLY A 18 18.386 19.051 -5.922 1.00 0.00 N ATOM 252 CA GLY A 18 19.274 18.945 -7.130 1.00 0.00 C ATOM 253 C GLY A 18 18.669 18.024 -8.202 1.00 0.00 C ATOM 254 O GLY A 18 19.358 17.253 -8.840 1.00 0.00 O ATOM 0 H GLY A 18 18.324 19.993 -5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.435 19.937 -7.552 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.250 18.563 -6.831 1.00 0.00 H new ATOM 258 N SER A 19 17.378 18.161 -8.343 1.00 0.00 N ATOM 259 CA SER A 19 16.588 17.359 -9.325 1.00 0.00 C ATOM 260 C SER A 19 16.698 17.894 -10.755 1.00 0.00 C ATOM 261 O SER A 19 16.319 17.215 -11.690 1.00 0.00 O ATOM 262 CB SER A 19 15.130 17.383 -8.871 1.00 0.00 C ATOM 263 OG SER A 19 14.826 16.042 -8.514 1.00 0.00 O ATOM 0 H SER A 19 16.819 18.818 -7.799 1.00 0.00 H new ATOM 0 HA SER A 19 16.986 16.345 -9.348 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.993 18.056 -8.025 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.476 17.736 -9.668 1.00 0.00 H new ATOM 0 HG SER A 19 13.896 15.987 -8.209 1.00 0.00 H new ATOM 269 N CYS A 20 17.210 19.094 -10.860 1.00 0.00 N ATOM 270 CA CYS A 20 17.391 19.778 -12.176 1.00 0.00 C ATOM 271 C CYS A 20 17.766 18.836 -13.322 1.00 0.00 C ATOM 272 O CYS A 20 18.773 18.152 -13.287 1.00 0.00 O ATOM 273 CB CYS A 20 18.472 20.856 -12.035 1.00 0.00 C ATOM 274 SG CYS A 20 18.575 22.008 -13.424 1.00 0.00 S ATOM 0 H CYS A 20 17.520 19.645 -10.060 1.00 0.00 H new ATOM 0 HA CYS A 20 16.425 20.210 -12.437 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.284 21.423 -11.123 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.439 20.368 -11.913 1.00 0.00 H new ATOM 279 N ARG A 21 16.902 18.856 -14.301 1.00 0.00 N ATOM 280 CA ARG A 21 17.053 18.019 -15.521 1.00 0.00 C ATOM 281 C ARG A 21 17.208 18.954 -16.725 1.00 0.00 C ATOM 282 O ARG A 21 16.363 19.031 -17.597 1.00 0.00 O ATOM 283 CB ARG A 21 15.796 17.123 -15.642 1.00 0.00 C ATOM 284 CG ARG A 21 16.096 15.910 -16.545 1.00 0.00 C ATOM 285 CD ARG A 21 14.838 15.021 -16.647 1.00 0.00 C ATOM 286 NE ARG A 21 13.700 15.841 -17.172 1.00 0.00 N ATOM 287 CZ ARG A 21 13.584 16.137 -18.443 1.00 0.00 C ATOM 288 NH1 ARG A 21 14.466 15.719 -19.312 1.00 0.00 N ATOM 289 NH2 ARG A 21 12.564 16.859 -18.810 1.00 0.00 N ATOM 0 H ARG A 21 16.067 19.442 -14.302 1.00 0.00 H new ATOM 0 HA ARG A 21 17.932 17.376 -15.474 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.486 16.783 -14.654 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.968 17.698 -16.056 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.398 16.247 -17.537 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.928 15.336 -16.137 1.00 0.00 H new ATOM 0 HD2 ARG A 21 15.028 14.175 -17.307 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.587 14.612 -15.669 1.00 0.00 H new ATOM 0 HE ARG A 21 12.993 16.180 -16.519 1.00 0.00 H new ATOM 0 HH11 ARG A 21 15.258 15.154 -19.004 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.363 15.957 -20.298 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.887 17.175 -18.116 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.442 17.108 -19.792 1.00 0.00 H new ATOM 303 N SER A 22 18.317 19.651 -16.687 1.00 0.00 N ATOM 304 CA SER A 22 18.704 20.629 -17.755 1.00 0.00 C ATOM 305 C SER A 22 17.571 21.594 -18.116 1.00 0.00 C ATOM 306 O SER A 22 17.455 22.044 -19.241 1.00 0.00 O ATOM 307 CB SER A 22 19.150 19.832 -19.006 1.00 0.00 C ATOM 308 OG SER A 22 20.194 18.996 -18.527 1.00 0.00 O ATOM 0 H SER A 22 18.997 19.579 -15.930 1.00 0.00 H new ATOM 0 HA SER A 22 19.519 21.245 -17.375 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.329 19.247 -19.420 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.501 20.495 -19.797 1.00 0.00 H new ATOM 0 HG SER A 22 20.538 18.448 -19.263 1.00 0.00 H new ATOM 314 N GLY A 23 16.771 21.873 -17.122 1.00 0.00 N ATOM 315 CA GLY A 23 15.613 22.801 -17.309 1.00 0.00 C ATOM 316 C GLY A 23 14.354 22.360 -16.562 1.00 0.00 C ATOM 317 O GLY A 23 13.490 23.182 -16.336 1.00 0.00 O ATOM 0 H GLY A 23 16.869 21.495 -16.180 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.897 23.797 -16.970 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.387 22.878 -18.373 1.00 0.00 H new ATOM 321 N LYS A 24 14.267 21.101 -16.205 1.00 0.00 N ATOM 322 CA LYS A 24 13.052 20.613 -15.466 1.00 0.00 C ATOM 323 C LYS A 24 13.501 19.984 -14.143 1.00 0.00 C ATOM 324 O LYS A 24 14.226 19.012 -14.168 1.00 0.00 O ATOM 325 CB LYS A 24 12.324 19.570 -16.340 1.00 0.00 C ATOM 326 CG LYS A 24 10.948 19.253 -15.717 1.00 0.00 C ATOM 327 CD LYS A 24 10.365 17.976 -16.358 1.00 0.00 C ATOM 328 CE LYS A 24 8.961 17.702 -15.784 1.00 0.00 C ATOM 329 NZ LYS A 24 9.049 17.321 -14.345 1.00 0.00 N ATOM 0 H LYS A 24 14.977 20.392 -16.390 1.00 0.00 H new ATOM 0 HA LYS A 24 12.371 21.437 -15.256 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.198 19.952 -17.353 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.921 18.661 -16.414 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.049 19.117 -14.640 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.268 20.091 -15.870 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.310 18.093 -17.440 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.020 17.127 -16.163 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.338 18.589 -15.894 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.481 16.903 -16.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.811 16.314 -14.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.016 17.487 -14.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.381 17.896 -13.792 1.00 0.00 H new ATOM 343 N CYS A 25 13.073 20.524 -13.024 1.00 0.00 N ATOM 344 CA CYS A 25 13.501 19.932 -11.719 1.00 0.00 C ATOM 345 C CYS A 25 12.893 18.534 -11.498 1.00 0.00 C ATOM 346 O CYS A 25 11.873 18.356 -10.867 1.00 0.00 O ATOM 347 CB CYS A 25 13.083 20.912 -10.608 1.00 0.00 C ATOM 348 SG CYS A 25 14.119 22.373 -10.363 1.00 0.00 S ATOM 0 H CYS A 25 12.457 21.334 -12.959 1.00 0.00 H new ATOM 0 HA CYS A 25 14.582 19.790 -11.711 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.068 21.249 -10.819 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.047 20.362 -9.668 1.00 0.00 H new HETATM 353 N NH2 A 26 13.501 17.500 -12.010 1.00 0.00 N TER 356 NH2 A 26