USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 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 Set 1.1: A 17 THR OG1 : rot -27:sc= 0.732 USER MOD Set 1.2: A 19 SER OG : rot 53:sc= 1.48 USER MOD Single : A 1 CYS N :NH3+ -133:sc= 0.15 (180deg=0.00295) USER MOD Single : A 2 LYS NZ :NH3+ -119:sc= -0.61 (180deg=-3.27!) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.112 (180deg=-0.529) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.0454 (180deg=-0.312) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 169:sc= -0.284 (180deg=-0.71) USER MOD Single : A 13 TYR OH : rot -50:sc= 0.19 USER MOD Single : A 22 SER OG : rot -21:sc= 0.981 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.386 -5.765 5.667 1.00 0.00 N ATOM 2 CA CYS A 1 19.756 -4.628 4.940 1.00 0.00 C ATOM 3 C CYS A 1 19.962 -3.308 5.693 1.00 0.00 C ATOM 4 O CYS A 1 20.443 -3.293 6.810 1.00 0.00 O ATOM 5 CB CYS A 1 18.261 -4.893 4.778 1.00 0.00 C ATOM 6 SG CYS A 1 17.302 -5.169 6.288 1.00 0.00 S ATOM 0 H1 CYS A 1 20.938 -6.340 5.000 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.014 -5.397 6.409 1.00 0.00 H new ATOM 0 H3 CYS A 1 19.646 -6.353 6.100 1.00 0.00 H new ATOM 0 HA CYS A 1 20.229 -4.543 3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.823 -4.046 4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.140 -5.766 4.137 1.00 0.00 H new ATOM 13 N LYS A 2 19.581 -2.239 5.037 1.00 0.00 N ATOM 14 CA LYS A 2 19.720 -0.865 5.629 1.00 0.00 C ATOM 15 C LYS A 2 18.416 -0.263 6.182 1.00 0.00 C ATOM 16 O LYS A 2 17.332 -0.722 5.895 1.00 0.00 O ATOM 17 CB LYS A 2 20.302 0.084 4.553 1.00 0.00 C ATOM 18 CG LYS A 2 21.785 -0.224 4.208 1.00 0.00 C ATOM 19 CD LYS A 2 22.019 -1.628 3.605 1.00 0.00 C ATOM 20 CE LYS A 2 23.505 -1.784 3.235 1.00 0.00 C ATOM 21 NZ LYS A 2 23.881 -0.809 2.170 1.00 0.00 N ATOM 0 H LYS A 2 19.173 -2.258 4.102 1.00 0.00 H new ATOM 0 HA LYS A 2 20.383 -0.970 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.701 0.008 3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.223 1.113 4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.145 0.526 3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.384 -0.125 5.113 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.729 -2.397 4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.396 -1.765 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.125 -1.625 4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.696 -2.800 2.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.204 -1.324 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.055 -0.226 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.647 -0.196 2.515 1.00 0.00 H new ATOM 35 N GLY A 3 18.580 0.772 6.969 1.00 0.00 N ATOM 36 CA GLY A 3 17.421 1.480 7.602 1.00 0.00 C ATOM 37 C GLY A 3 16.816 2.549 6.690 1.00 0.00 C ATOM 38 O GLY A 3 17.236 2.712 5.563 1.00 0.00 O ATOM 0 H GLY A 3 19.491 1.166 7.205 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.653 0.752 7.861 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.748 1.944 8.533 1.00 0.00 H new ATOM 42 N LYS A 4 15.844 3.246 7.224 1.00 0.00 N ATOM 43 CA LYS A 4 15.140 4.332 6.466 1.00 0.00 C ATOM 44 C LYS A 4 16.090 5.483 6.099 1.00 0.00 C ATOM 45 O LYS A 4 16.815 5.981 6.938 1.00 0.00 O ATOM 46 CB LYS A 4 13.994 4.907 7.322 1.00 0.00 C ATOM 47 CG LYS A 4 12.953 3.836 7.736 1.00 0.00 C ATOM 48 CD LYS A 4 12.261 3.218 6.500 1.00 0.00 C ATOM 49 CE LYS A 4 11.198 2.198 6.954 1.00 0.00 C ATOM 50 NZ LYS A 4 10.163 2.864 7.793 1.00 0.00 N ATOM 0 H LYS A 4 15.500 3.106 8.174 1.00 0.00 H new ATOM 0 HA LYS A 4 14.756 3.888 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 4 14.412 5.366 8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.492 5.697 6.764 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.445 3.051 8.311 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.204 4.286 8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.795 4.002 5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.999 2.729 5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.729 1.740 6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.673 1.396 7.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.314 2.265 7.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.535 3.009 8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.916 3.784 7.375 1.00 0.00 H new ATOM 64 N GLY A 5 16.048 5.862 4.846 1.00 0.00 N ATOM 65 CA GLY A 5 16.908 6.973 4.331 1.00 0.00 C ATOM 66 C GLY A 5 18.408 6.664 4.412 1.00 0.00 C ATOM 67 O GLY A 5 19.225 7.529 4.162 1.00 0.00 O ATOM 0 H GLY A 5 15.441 5.439 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.642 7.179 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.699 7.879 4.900 1.00 0.00 H new ATOM 71 N ALA A 6 18.721 5.440 4.757 1.00 0.00 N ATOM 72 CA ALA A 6 20.153 5.018 4.872 1.00 0.00 C ATOM 73 C ALA A 6 20.712 4.730 3.476 1.00 0.00 C ATOM 74 O ALA A 6 19.968 4.713 2.517 1.00 0.00 O ATOM 75 CB ALA A 6 20.220 3.765 5.746 1.00 0.00 C ATOM 0 H ALA A 6 18.041 4.709 4.966 1.00 0.00 H new ATOM 0 HA ALA A 6 20.750 5.809 5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.257 3.443 5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.817 3.989 6.734 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.633 2.969 5.287 1.00 0.00 H new ATOM 81 N LYS A 7 22.000 4.508 3.385 1.00 0.00 N ATOM 82 CA LYS A 7 22.622 4.221 2.053 1.00 0.00 C ATOM 83 C LYS A 7 21.825 3.136 1.306 1.00 0.00 C ATOM 84 O LYS A 7 21.535 2.093 1.860 1.00 0.00 O ATOM 85 CB LYS A 7 24.080 3.767 2.282 1.00 0.00 C ATOM 86 CG LYS A 7 24.130 2.487 3.155 1.00 0.00 C ATOM 87 CD LYS A 7 25.585 2.035 3.380 1.00 0.00 C ATOM 88 CE LYS A 7 26.405 3.088 4.157 1.00 0.00 C ATOM 89 NZ LYS A 7 25.779 3.350 5.484 1.00 0.00 N ATOM 0 H LYS A 7 22.647 4.513 4.173 1.00 0.00 H new ATOM 0 HA LYS A 7 22.609 5.120 1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.561 3.577 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.642 4.565 2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.651 2.677 4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.567 1.689 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.591 1.093 3.929 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.059 1.845 2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 7 27.428 2.736 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.459 4.013 3.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 26.455 3.853 6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.927 3.933 5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 25.517 2.447 5.929 1.00 0.00 H new ATOM 103 N CYS A 8 21.479 3.417 0.076 1.00 0.00 N ATOM 104 CA CYS A 8 20.702 2.407 -0.713 1.00 0.00 C ATOM 105 C CYS A 8 21.213 2.168 -2.135 1.00 0.00 C ATOM 106 O CYS A 8 22.150 2.796 -2.588 1.00 0.00 O ATOM 107 CB CYS A 8 19.263 2.861 -0.786 1.00 0.00 C ATOM 108 SG CYS A 8 18.813 4.341 -1.718 1.00 0.00 S ATOM 0 H CYS A 8 21.695 4.286 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 8 20.818 1.458 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.686 2.034 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.921 3.010 0.238 1.00 0.00 H new ATOM 113 N SER A 9 20.545 1.242 -2.783 1.00 0.00 N ATOM 114 CA SER A 9 20.877 0.850 -4.186 1.00 0.00 C ATOM 115 C SER A 9 19.614 1.032 -5.034 1.00 0.00 C ATOM 116 O SER A 9 18.592 0.429 -4.770 1.00 0.00 O ATOM 117 CB SER A 9 21.321 -0.608 -4.194 1.00 0.00 C ATOM 118 OG SER A 9 22.461 -0.637 -3.347 1.00 0.00 O ATOM 0 H SER A 9 19.760 0.728 -2.382 1.00 0.00 H new ATOM 0 HA SER A 9 21.682 1.463 -4.591 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.534 -1.265 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.567 -0.943 -5.202 1.00 0.00 H new ATOM 0 HG SER A 9 22.809 -1.552 -3.298 1.00 0.00 H new ATOM 124 N ARG A 10 19.730 1.865 -6.035 1.00 0.00 N ATOM 125 CA ARG A 10 18.580 2.145 -6.944 1.00 0.00 C ATOM 126 C ARG A 10 18.280 0.965 -7.880 1.00 0.00 C ATOM 127 O ARG A 10 17.282 0.982 -8.574 1.00 0.00 O ATOM 128 CB ARG A 10 18.887 3.402 -7.799 1.00 0.00 C ATOM 129 CG ARG A 10 19.108 4.697 -6.956 1.00 0.00 C ATOM 130 CD ARG A 10 20.386 4.664 -6.077 1.00 0.00 C ATOM 131 NE ARG A 10 21.573 4.451 -6.962 1.00 0.00 N ATOM 132 CZ ARG A 10 22.148 5.444 -7.596 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.700 6.667 -7.474 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.177 5.172 -8.349 1.00 0.00 N ATOM 0 H ARG A 10 20.586 2.370 -6.264 1.00 0.00 H new ATOM 0 HA ARG A 10 17.703 2.310 -6.318 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.777 3.214 -8.399 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.064 3.568 -8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 10 19.164 5.552 -7.630 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.241 4.853 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.489 5.598 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.317 3.864 -5.339 1.00 0.00 H new ATOM 0 HE ARG A 10 21.945 3.508 -7.075 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.893 6.858 -6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.157 7.430 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.510 4.211 -8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.649 5.920 -8.857 1.00 0.00 H new ATOM 148 N LEU A 11 19.149 -0.016 -7.868 1.00 0.00 N ATOM 149 CA LEU A 11 18.974 -1.224 -8.737 1.00 0.00 C ATOM 150 C LEU A 11 19.135 -2.535 -7.949 1.00 0.00 C ATOM 151 O LEU A 11 19.264 -3.585 -8.550 1.00 0.00 O ATOM 152 CB LEU A 11 20.023 -1.158 -9.878 1.00 0.00 C ATOM 153 CG LEU A 11 19.841 0.115 -10.760 1.00 0.00 C ATOM 154 CD1 LEU A 11 20.968 0.150 -11.814 1.00 0.00 C ATOM 155 CD2 LEU A 11 18.488 0.070 -11.515 1.00 0.00 C ATOM 0 H LEU A 11 19.985 -0.032 -7.284 1.00 0.00 H new ATOM 0 HA LEU A 11 17.961 -1.220 -9.140 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.026 -1.164 -9.451 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.938 -2.048 -10.502 1.00 0.00 H new ATOM 0 HG LEU A 11 19.869 0.993 -10.115 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.854 1.036 -12.439 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.935 0.182 -11.312 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.912 -0.743 -12.436 1.00 0.00 H new ATOM 0 HD21 LEU A 11 18.381 0.967 -12.124 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.459 -0.810 -12.157 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.671 0.021 -10.795 1.00 0.00 H new ATOM 167 N MET A 12 19.123 -2.456 -6.639 1.00 0.00 N ATOM 168 CA MET A 12 19.274 -3.696 -5.812 1.00 0.00 C ATOM 169 C MET A 12 18.355 -3.577 -4.605 1.00 0.00 C ATOM 170 O MET A 12 17.885 -4.573 -4.089 1.00 0.00 O ATOM 171 CB MET A 12 20.766 -3.823 -5.408 1.00 0.00 C ATOM 172 CG MET A 12 21.059 -5.161 -4.706 1.00 0.00 C ATOM 173 SD MET A 12 20.302 -5.532 -3.103 1.00 0.00 S ATOM 174 CE MET A 12 21.805 -5.559 -2.092 1.00 0.00 C ATOM 0 H MET A 12 19.016 -1.591 -6.109 1.00 0.00 H new ATOM 0 HA MET A 12 18.993 -4.596 -6.360 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.391 -3.735 -6.296 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.034 -2.999 -4.746 1.00 0.00 H new ATOM 0 HG2 MET A 12 20.769 -5.957 -5.392 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.139 -5.229 -4.577 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.533 -5.579 -1.037 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.390 -6.447 -2.333 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.397 -4.667 -2.297 1.00 0.00 H new ATOM 184 N TYR A 13 18.124 -2.353 -4.202 1.00 0.00 N ATOM 185 CA TYR A 13 17.242 -2.068 -3.033 1.00 0.00 C ATOM 186 C TYR A 13 17.704 -2.889 -1.830 1.00 0.00 C ATOM 187 O TYR A 13 17.008 -3.722 -1.282 1.00 0.00 O ATOM 188 CB TYR A 13 15.785 -2.403 -3.443 1.00 0.00 C ATOM 189 CG TYR A 13 15.396 -1.479 -4.610 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.772 -1.766 -5.910 1.00 0.00 C ATOM 191 CD2 TYR A 13 14.671 -0.332 -4.366 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.428 -0.920 -6.942 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.326 0.516 -5.397 1.00 0.00 C ATOM 194 CZ TYR A 13 14.703 0.228 -6.692 1.00 0.00 C ATOM 195 OH TYR A 13 14.362 1.076 -7.726 1.00 0.00 O ATOM 0 H TYR A 13 18.519 -1.523 -4.645 1.00 0.00 H new ATOM 0 HA TYR A 13 17.293 -1.018 -2.743 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.704 -3.448 -3.741 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.109 -2.258 -2.600 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.340 -2.661 -6.118 1.00 0.00 H new ATOM 0 HD2 TYR A 13 14.370 -0.095 -3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.727 -1.156 -7.952 1.00 0.00 H new ATOM 0 HE2 TYR A 13 13.758 1.411 -5.189 1.00 0.00 H new ATOM 0 HH TYR A 13 15.158 1.276 -8.261 1.00 0.00 H new ATOM 205 N ASP A 14 18.922 -2.573 -1.484 1.00 0.00 N ATOM 206 CA ASP A 14 19.634 -3.217 -0.333 1.00 0.00 C ATOM 207 C ASP A 14 18.928 -2.789 0.982 1.00 0.00 C ATOM 208 O ASP A 14 19.202 -3.293 2.053 1.00 0.00 O ATOM 209 CB ASP A 14 21.093 -2.721 -0.405 1.00 0.00 C ATOM 210 CG ASP A 14 22.079 -3.404 0.570 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.662 -4.173 1.423 1.00 0.00 O ATOM 212 OD2 ASP A 14 23.246 -3.101 0.389 1.00 0.00 O ATOM 0 H ASP A 14 19.477 -1.868 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 14 19.617 -4.306 -0.367 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.457 -2.865 -1.422 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.103 -1.648 -0.212 1.00 0.00 H new ATOM 217 N CYS A 15 18.023 -1.857 0.835 1.00 0.00 N ATOM 218 CA CYS A 15 17.229 -1.311 1.970 1.00 0.00 C ATOM 219 C CYS A 15 16.242 -2.326 2.536 1.00 0.00 C ATOM 220 O CYS A 15 15.665 -3.106 1.803 1.00 0.00 O ATOM 221 CB CYS A 15 16.465 -0.116 1.476 1.00 0.00 C ATOM 222 SG CYS A 15 17.476 1.246 0.872 1.00 0.00 S ATOM 0 H CYS A 15 17.795 -1.436 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 15 17.921 -1.048 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.800 -0.437 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.835 0.252 2.286 1.00 0.00 H new ATOM 227 N CYS A 16 16.089 -2.274 3.833 1.00 0.00 N ATOM 228 CA CYS A 16 15.148 -3.195 4.529 1.00 0.00 C ATOM 229 C CYS A 16 13.741 -2.831 4.036 1.00 0.00 C ATOM 230 O CYS A 16 12.911 -3.683 3.785 1.00 0.00 O ATOM 231 CB CYS A 16 15.247 -2.975 6.032 1.00 0.00 C ATOM 232 SG CYS A 16 16.828 -3.290 6.854 1.00 0.00 S ATOM 0 H CYS A 16 16.583 -1.624 4.445 1.00 0.00 H new ATOM 0 HA CYS A 16 15.378 -4.240 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.970 -1.940 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.496 -3.605 6.508 1.00 0.00 H new ATOM 237 N THR A 17 13.551 -1.539 3.920 1.00 0.00 N ATOM 238 CA THR A 17 12.254 -0.959 3.452 1.00 0.00 C ATOM 239 C THR A 17 12.062 -1.033 1.931 1.00 0.00 C ATOM 240 O THR A 17 11.079 -0.586 1.371 1.00 0.00 O ATOM 241 CB THR A 17 12.217 0.503 3.977 1.00 0.00 C ATOM 242 OG1 THR A 17 11.007 1.085 3.515 1.00 0.00 O ATOM 243 CG2 THR A 17 13.350 1.365 3.375 1.00 0.00 C ATOM 0 H THR A 17 14.264 -0.842 4.137 1.00 0.00 H new ATOM 0 HA THR A 17 11.423 -1.544 3.846 1.00 0.00 H new ATOM 0 HB THR A 17 12.315 0.476 5.062 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.731 0.648 2.682 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.285 2.379 3.770 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.315 0.934 3.640 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.250 1.391 2.290 1.00 0.00 H new ATOM 251 N GLY A 18 13.060 -1.620 1.350 1.00 0.00 N ATOM 252 CA GLY A 18 13.165 -1.849 -0.126 1.00 0.00 C ATOM 253 C GLY A 18 12.640 -0.713 -1.013 1.00 0.00 C ATOM 254 O GLY A 18 11.741 -0.937 -1.801 1.00 0.00 O ATOM 0 H GLY A 18 13.863 -1.976 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.212 -2.026 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.621 -2.760 -0.374 1.00 0.00 H new ATOM 258 N SER A 19 13.197 0.463 -0.874 1.00 0.00 N ATOM 259 CA SER A 19 12.731 1.616 -1.711 1.00 0.00 C ATOM 260 C SER A 19 13.815 2.698 -1.790 1.00 0.00 C ATOM 261 O SER A 19 13.685 3.765 -1.222 1.00 0.00 O ATOM 262 CB SER A 19 11.418 2.165 -1.077 1.00 0.00 C ATOM 263 OG SER A 19 11.764 2.507 0.259 1.00 0.00 O ATOM 0 H SER A 19 13.951 0.677 -0.221 1.00 0.00 H new ATOM 0 HA SER A 19 12.535 1.293 -2.733 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.050 3.034 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.627 1.416 -1.099 1.00 0.00 H new ATOM 0 HG SER A 19 12.546 3.098 0.253 1.00 0.00 H new ATOM 269 N CYS A 20 14.866 2.394 -2.511 1.00 0.00 N ATOM 270 CA CYS A 20 15.981 3.366 -2.651 1.00 0.00 C ATOM 271 C CYS A 20 15.543 4.661 -3.344 1.00 0.00 C ATOM 272 O CYS A 20 14.849 4.640 -4.342 1.00 0.00 O ATOM 273 CB CYS A 20 17.088 2.694 -3.440 1.00 0.00 C ATOM 274 SG CYS A 20 18.635 3.614 -3.591 1.00 0.00 S ATOM 0 H CYS A 20 14.995 1.512 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 20 16.327 3.651 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.306 1.733 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.715 2.485 -4.443 1.00 0.00 H new ATOM 279 N ARG A 21 15.985 5.745 -2.761 1.00 0.00 N ATOM 280 CA ARG A 21 15.674 7.114 -3.271 1.00 0.00 C ATOM 281 C ARG A 21 16.970 7.836 -3.677 1.00 0.00 C ATOM 282 O ARG A 21 17.466 8.699 -2.977 1.00 0.00 O ATOM 283 CB ARG A 21 14.940 7.921 -2.160 1.00 0.00 C ATOM 284 CG ARG A 21 13.646 7.212 -1.692 1.00 0.00 C ATOM 285 CD ARG A 21 12.638 7.071 -2.849 1.00 0.00 C ATOM 286 NE ARG A 21 11.416 6.391 -2.318 1.00 0.00 N ATOM 287 CZ ARG A 21 10.271 6.442 -2.954 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.159 7.094 -4.081 1.00 0.00 N ATOM 289 NH2 ARG A 21 9.251 5.823 -2.427 1.00 0.00 N ATOM 0 H ARG A 21 16.568 5.737 -1.924 1.00 0.00 H new ATOM 0 HA ARG A 21 15.032 7.035 -4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.607 8.057 -1.309 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.694 8.915 -2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.891 6.226 -1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.192 7.777 -0.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.383 8.050 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.072 6.492 -3.664 1.00 0.00 H new ATOM 0 HE ARG A 21 11.475 5.875 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.969 7.572 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.262 7.125 -4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.359 5.320 -1.546 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.345 5.842 -2.895 1.00 0.00 H new ATOM 303 N SER A 22 17.477 7.419 -4.812 1.00 0.00 N ATOM 304 CA SER A 22 18.731 7.984 -5.416 1.00 0.00 C ATOM 305 C SER A 22 19.966 7.773 -4.526 1.00 0.00 C ATOM 306 O SER A 22 21.044 8.242 -4.839 1.00 0.00 O ATOM 307 CB SER A 22 18.498 9.501 -5.685 1.00 0.00 C ATOM 308 OG SER A 22 19.678 9.957 -6.333 1.00 0.00 O ATOM 0 H SER A 22 17.055 6.677 -5.370 1.00 0.00 H new ATOM 0 HA SER A 22 18.939 7.455 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.620 9.658 -6.312 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.327 10.043 -4.755 1.00 0.00 H new ATOM 0 HG SER A 22 20.417 9.345 -6.135 1.00 0.00 H new ATOM 314 N GLY A 23 19.769 7.066 -3.445 1.00 0.00 N ATOM 315 CA GLY A 23 20.894 6.793 -2.503 1.00 0.00 C ATOM 316 C GLY A 23 20.444 6.724 -1.041 1.00 0.00 C ATOM 317 O GLY A 23 21.237 6.373 -0.189 1.00 0.00 O ATOM 0 H GLY A 23 18.872 6.664 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.369 5.851 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.648 7.573 -2.609 1.00 0.00 H new ATOM 321 N LYS A 24 19.200 7.056 -0.786 1.00 0.00 N ATOM 322 CA LYS A 24 18.675 7.013 0.619 1.00 0.00 C ATOM 323 C LYS A 24 17.454 6.087 0.631 1.00 0.00 C ATOM 324 O LYS A 24 16.577 6.236 -0.192 1.00 0.00 O ATOM 325 CB LYS A 24 18.274 8.434 1.052 1.00 0.00 C ATOM 326 CG LYS A 24 19.515 9.359 1.028 1.00 0.00 C ATOM 327 CD LYS A 24 19.136 10.805 1.439 1.00 0.00 C ATOM 328 CE LYS A 24 18.588 10.857 2.881 1.00 0.00 C ATOM 329 NZ LYS A 24 18.259 12.265 3.237 1.00 0.00 N ATOM 0 H LYS A 24 18.525 7.355 -1.490 1.00 0.00 H new ATOM 0 HA LYS A 24 19.431 6.641 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.505 8.824 0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.845 8.411 2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.275 8.972 1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.951 9.363 0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.012 11.449 1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.388 11.196 0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.699 10.232 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.326 10.458 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.890 12.300 4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.117 12.849 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.540 12.630 2.580 1.00 0.00 H new ATOM 343 N CYS A 25 17.402 5.165 1.558 1.00 0.00 N ATOM 344 CA CYS A 25 16.251 4.222 1.619 1.00 0.00 C ATOM 345 C CYS A 25 14.863 4.836 1.770 1.00 0.00 C ATOM 346 O CYS A 25 14.682 5.936 2.253 1.00 0.00 O ATOM 347 CB CYS A 25 16.522 3.261 2.758 1.00 0.00 C ATOM 348 SG CYS A 25 17.979 2.211 2.571 1.00 0.00 S ATOM 0 H CYS A 25 18.112 5.026 2.277 1.00 0.00 H new ATOM 0 HA CYS A 25 16.201 3.739 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.628 3.837 3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.649 2.620 2.883 1.00 0.00 H new HETATM 353 N NH2 A 26 13.863 4.118 1.342 1.00 0.00 N TER 356 NH2 A 26