USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 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 ASP N :NH3+ 176:sc= -0.219 (180deg=-0.233) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.0103 X(o=-0.01,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0292 X(o=-0.029,f=-0.3) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.641 0.235 -6.224 1.00 21.13 N ATOM 2 CA ASP A 1 3.477 0.351 -5.352 1.00 60.33 C ATOM 3 C ASP A 1 3.515 1.658 -4.566 1.00 52.14 C ATOM 4 O ASP A 1 2.496 2.333 -4.415 1.00 2.15 O ATOM 5 CB ASP A 1 3.414 -0.835 -4.390 1.00 30.30 C ATOM 6 CG ASP A 1 4.721 -1.056 -3.655 1.00 43.31 C ATOM 7 OD1 ASP A 1 5.612 -1.727 -4.218 1.00 2.24 O ATOM 8 OD2 ASP A 1 4.854 -0.557 -2.518 1.00 44.13 O ATOM 0 H1 ASP A 1 4.629 -0.691 -6.698 1.00 21.13 H new ATOM 0 H2 ASP A 1 4.616 0.990 -6.939 1.00 21.13 H new ATOM 0 H3 ASP A 1 5.509 0.323 -5.658 1.00 21.13 H new ATOM 0 HA ASP A 1 2.584 0.350 -5.977 1.00 60.33 H new ATOM 0 HB2 ASP A 1 2.617 -0.669 -3.665 1.00 30.30 H new ATOM 0 HB3 ASP A 1 3.157 -1.736 -4.946 1.00 30.30 H new ATOM 13 N THR A 2 4.696 2.009 -4.068 1.00 12.11 N ATOM 14 CA THR A 2 4.866 3.234 -3.296 1.00 34.31 C ATOM 15 C THR A 2 6.340 3.597 -3.159 1.00 20.24 C ATOM 16 O THR A 2 7.211 2.728 -3.214 1.00 45.04 O ATOM 17 CB THR A 2 4.248 3.102 -1.891 1.00 12.35 C ATOM 18 OG1 THR A 2 4.255 4.374 -1.232 1.00 23.23 O ATOM 19 CG2 THR A 2 5.015 2.088 -1.055 1.00 40.10 C ATOM 0 H THR A 2 5.549 1.462 -4.185 1.00 12.11 H new ATOM 0 HA THR A 2 4.349 4.025 -3.839 1.00 34.31 H new ATOM 0 HB THR A 2 3.221 2.755 -2.001 1.00 12.35 H new ATOM 0 HG1 THR A 2 3.859 4.283 -0.340 1.00 23.23 H new ATOM 0 HG21 THR A 2 4.560 2.012 -0.067 1.00 40.10 H new ATOM 0 HG22 THR A 2 4.984 1.115 -1.545 1.00 40.10 H new ATOM 0 HG23 THR A 2 6.051 2.410 -0.953 1.00 40.10 H new ATOM 27 N HIS A 3 6.614 4.885 -2.979 1.00 34.14 N ATOM 28 CA HIS A 3 7.984 5.363 -2.831 1.00 74.41 C ATOM 29 C HIS A 3 8.853 4.884 -3.990 1.00 61.40 C ATOM 30 O HIS A 3 9.473 3.823 -3.917 1.00 4.30 O ATOM 31 CB HIS A 3 8.574 4.885 -1.505 1.00 32.43 C ATOM 32 CG HIS A 3 9.915 5.476 -1.197 1.00 52.22 C ATOM 33 ND1 HIS A 3 10.862 4.835 -0.426 1.00 75.30 N ATOM 34 CD2 HIS A 3 10.466 6.656 -1.563 1.00 50.41 C ATOM 35 CE1 HIS A 3 11.937 5.596 -0.330 1.00 52.12 C ATOM 36 NE2 HIS A 3 11.722 6.707 -1.012 1.00 5.12 N ATOM 0 H HIS A 3 5.905 5.617 -2.932 1.00 34.14 H new ATOM 0 HA HIS A 3 7.965 6.453 -2.839 1.00 74.41 H new ATOM 0 HB2 HIS A 3 7.883 5.133 -0.699 1.00 32.43 H new ATOM 0 HB3 HIS A 3 8.661 3.799 -1.527 1.00 32.43 H new ATOM 0 HD2 HIS A 3 10.004 7.416 -2.175 1.00 50.41 H new ATOM 0 HE1 HIS A 3 12.838 5.352 0.213 1.00 52.12 H new ATOM 0 HE2 HIS A 3 12.382 7.478 -1.113 1.00 5.12 H new ATOM 44 N PHE A 4 8.892 5.672 -5.059 1.00 62.02 N ATOM 45 CA PHE A 4 9.684 5.327 -6.234 1.00 55.51 C ATOM 46 C PHE A 4 10.440 6.546 -6.757 1.00 23.12 C ATOM 47 O PHE A 4 10.090 7.693 -6.478 1.00 15.12 O ATOM 48 CB PHE A 4 8.783 4.762 -7.334 1.00 63.04 C ATOM 49 CG PHE A 4 7.423 5.396 -7.380 1.00 54.03 C ATOM 50 CD1 PHE A 4 7.227 6.602 -8.032 1.00 54.40 C ATOM 51 CD2 PHE A 4 6.339 4.786 -6.770 1.00 71.51 C ATOM 52 CE1 PHE A 4 5.976 7.188 -8.076 1.00 34.01 C ATOM 53 CE2 PHE A 4 5.085 5.366 -6.811 1.00 10.00 C ATOM 54 CZ PHE A 4 4.903 6.569 -7.464 1.00 41.31 C ATOM 0 H PHE A 4 8.385 6.554 -5.136 1.00 62.02 H new ATOM 0 HA PHE A 4 10.410 4.568 -5.942 1.00 55.51 H new ATOM 0 HB2 PHE A 4 9.272 4.899 -8.299 1.00 63.04 H new ATOM 0 HB3 PHE A 4 8.670 3.688 -7.184 1.00 63.04 H new ATOM 0 HD1 PHE A 4 8.062 7.091 -8.512 1.00 54.40 H new ATOM 0 HD2 PHE A 4 6.475 3.846 -6.256 1.00 71.51 H new ATOM 0 HE1 PHE A 4 5.837 8.129 -8.588 1.00 34.01 H new ATOM 0 HE2 PHE A 4 4.248 4.879 -6.333 1.00 10.00 H new ATOM 0 HZ PHE A 4 3.924 7.025 -7.496 1.00 41.31 H new ATOM 64 N PRO A 5 11.504 6.293 -7.533 1.00 55.24 N ATOM 65 CA PRO A 5 11.931 4.932 -7.872 1.00 51.11 C ATOM 66 C PRO A 5 12.509 4.190 -6.671 1.00 54.11 C ATOM 67 O PRO A 5 12.697 4.772 -5.603 1.00 63.12 O ATOM 68 CB PRO A 5 13.012 5.153 -8.934 1.00 53.21 C ATOM 69 CG PRO A 5 13.538 6.520 -8.660 1.00 33.14 C ATOM 70 CD PRO A 5 12.372 7.316 -8.141 1.00 4.40 C ATOM 0 HA PRO A 5 11.098 4.317 -8.213 1.00 51.11 H new ATOM 0 HB2 PRO A 5 13.800 4.403 -8.859 1.00 53.21 H new ATOM 0 HB3 PRO A 5 12.599 5.082 -9.940 1.00 53.21 H new ATOM 0 HG2 PRO A 5 14.345 6.488 -7.928 1.00 33.14 H new ATOM 0 HG3 PRO A 5 13.946 6.970 -9.565 1.00 33.14 H new ATOM 0 HD2 PRO A 5 12.687 8.061 -7.411 1.00 4.40 H new ATOM 0 HD3 PRO A 5 11.862 7.851 -8.942 1.00 4.40 H new ATOM 78 N ILE A 6 12.786 2.904 -6.854 1.00 51.12 N ATOM 79 CA ILE A 6 13.343 2.083 -5.786 1.00 12.35 C ATOM 80 C ILE A 6 14.200 0.954 -6.349 1.00 12.41 C ATOM 81 O ILE A 6 14.000 0.515 -7.482 1.00 3.50 O ATOM 82 CB ILE A 6 12.235 1.481 -4.903 1.00 62.02 C ATOM 83 CG1 ILE A 6 10.880 1.584 -5.606 1.00 64.45 C ATOM 84 CG2 ILE A 6 12.191 2.183 -3.554 1.00 4.10 C ATOM 85 CD1 ILE A 6 9.799 0.747 -4.960 1.00 33.42 C ATOM 0 H ILE A 6 12.634 2.408 -7.732 1.00 51.12 H new ATOM 0 HA ILE A 6 13.966 2.738 -5.177 1.00 12.35 H new ATOM 0 HB ILE A 6 12.458 0.427 -4.735 1.00 62.02 H new ATOM 0 HG12 ILE A 6 10.563 2.627 -5.616 1.00 64.45 H new ATOM 0 HG13 ILE A 6 10.995 1.276 -6.645 1.00 64.45 H new ATOM 0 HG21 ILE A 6 11.402 1.746 -2.942 1.00 4.10 H new ATOM 0 HG22 ILE A 6 13.150 2.063 -3.050 1.00 4.10 H new ATOM 0 HG23 ILE A 6 11.989 3.244 -3.702 1.00 4.10 H new ATOM 0 HD11 ILE A 6 8.866 0.869 -5.511 1.00 33.42 H new ATOM 0 HD12 ILE A 6 10.094 -0.302 -4.974 1.00 33.42 H new ATOM 0 HD13 ILE A 6 9.656 1.070 -3.929 1.00 33.42 H new ATOM 97 N CYS A 7 15.153 0.487 -5.550 1.00 1.41 N ATOM 98 CA CYS A 7 16.040 -0.592 -5.967 1.00 22.11 C ATOM 99 C CYS A 7 15.738 -1.873 -5.194 1.00 63.12 C ATOM 100 O CYS A 7 15.705 -1.874 -3.963 1.00 53.22 O ATOM 101 CB CYS A 7 17.501 -0.189 -5.757 1.00 72.53 C ATOM 102 SG CYS A 7 18.558 -0.439 -7.219 1.00 72.14 S ATOM 0 H CYS A 7 15.331 0.839 -4.609 1.00 1.41 H new ATOM 0 HA CYS A 7 15.871 -0.779 -7.027 1.00 22.11 H new ATOM 0 HB2 CYS A 7 17.539 0.862 -5.470 1.00 72.53 H new ATOM 0 HB3 CYS A 7 17.909 -0.762 -4.925 1.00 72.53 H new ATOM 107 N ILE A 8 15.519 -2.961 -5.926 1.00 4.51 N ATOM 108 CA ILE A 8 15.222 -4.247 -5.309 1.00 65.43 C ATOM 109 C ILE A 8 15.637 -5.401 -6.217 1.00 43.34 C ATOM 110 O ILE A 8 16.023 -5.191 -7.367 1.00 40.22 O ATOM 111 CB ILE A 8 13.724 -4.382 -4.982 1.00 74.04 C ATOM 112 CG1 ILE A 8 12.876 -3.947 -6.179 1.00 71.13 C ATOM 113 CG2 ILE A 8 13.374 -3.558 -3.752 1.00 51.30 C ATOM 114 CD1 ILE A 8 11.497 -4.568 -6.201 1.00 53.42 C ATOM 0 H ILE A 8 15.542 -2.977 -6.946 1.00 4.51 H new ATOM 0 HA ILE A 8 15.794 -4.291 -4.382 1.00 65.43 H new ATOM 0 HB ILE A 8 13.508 -5.429 -4.769 1.00 74.04 H new ATOM 0 HG12 ILE A 8 12.777 -2.862 -6.168 1.00 71.13 H new ATOM 0 HG13 ILE A 8 13.399 -4.210 -7.099 1.00 71.13 H new ATOM 0 HG21 ILE A 8 12.311 -3.664 -3.534 1.00 51.30 H new ATOM 0 HG22 ILE A 8 13.956 -3.910 -2.900 1.00 51.30 H new ATOM 0 HG23 ILE A 8 13.603 -2.509 -3.940 1.00 51.30 H new ATOM 0 HD11 ILE A 8 10.953 -4.215 -7.077 1.00 53.42 H new ATOM 0 HD12 ILE A 8 11.587 -5.653 -6.244 1.00 53.42 H new ATOM 0 HD13 ILE A 8 10.956 -4.284 -5.298 1.00 53.42 H new ATOM 126 N PHE A 9 15.555 -6.619 -5.692 1.00 43.44 N ATOM 127 CA PHE A 9 15.922 -7.806 -6.456 1.00 14.03 C ATOM 128 C PHE A 9 14.801 -8.208 -7.408 1.00 72.52 C ATOM 129 O PHE A 9 13.628 -7.922 -7.162 1.00 12.12 O ATOM 130 CB PHE A 9 16.244 -8.965 -5.510 1.00 73.43 C ATOM 131 CG PHE A 9 17.693 -9.363 -5.520 1.00 53.51 C ATOM 132 CD1 PHE A 9 18.610 -8.706 -4.716 1.00 45.23 C ATOM 133 CD2 PHE A 9 18.138 -10.392 -6.334 1.00 55.31 C ATOM 134 CE1 PHE A 9 19.943 -9.068 -4.723 1.00 44.33 C ATOM 135 CE2 PHE A 9 19.470 -10.759 -6.346 1.00 33.50 C ATOM 136 CZ PHE A 9 20.374 -10.097 -5.539 1.00 50.01 C ATOM 0 H PHE A 9 15.238 -6.810 -4.742 1.00 43.44 H new ATOM 0 HA PHE A 9 16.807 -7.570 -7.046 1.00 14.03 H new ATOM 0 HB2 PHE A 9 15.959 -8.685 -4.496 1.00 73.43 H new ATOM 0 HB3 PHE A 9 15.637 -9.827 -5.785 1.00 73.43 H new ATOM 0 HD1 PHE A 9 18.279 -7.901 -4.076 1.00 45.23 H new ATOM 0 HD2 PHE A 9 17.435 -10.914 -6.967 1.00 55.31 H new ATOM 0 HE1 PHE A 9 20.648 -8.548 -4.091 1.00 44.33 H new ATOM 0 HE2 PHE A 9 19.804 -11.563 -6.986 1.00 33.50 H new ATOM 0 HZ PHE A 9 21.416 -10.383 -5.545 1.00 50.01 H new ATOM 146 N CYS A 10 15.169 -8.873 -8.499 1.00 33.05 N ATOM 147 CA CYS A 10 14.196 -9.315 -9.490 1.00 55.30 C ATOM 148 C CYS A 10 14.804 -10.359 -10.422 1.00 51.44 C ATOM 149 O CYS A 10 15.957 -10.238 -10.838 1.00 52.14 O ATOM 150 CB CYS A 10 13.688 -8.123 -10.304 1.00 52.32 C ATOM 151 SG CYS A 10 14.915 -6.792 -10.518 1.00 64.31 S ATOM 0 H CYS A 10 16.135 -9.117 -8.718 1.00 33.05 H new ATOM 0 HA CYS A 10 13.358 -9.769 -8.962 1.00 55.30 H new ATOM 0 HB2 CYS A 10 13.374 -8.475 -11.287 1.00 52.32 H new ATOM 0 HB3 CYS A 10 12.804 -7.713 -9.815 1.00 52.32 H new ATOM 156 N CYS A 11 14.021 -11.382 -10.747 1.00 4.12 N ATOM 157 CA CYS A 11 14.482 -12.447 -11.630 1.00 23.33 C ATOM 158 C CYS A 11 14.079 -12.169 -13.075 1.00 2.33 C ATOM 159 O CYS A 11 13.042 -12.636 -13.543 1.00 24.34 O ATOM 160 CB CYS A 11 13.910 -13.794 -11.180 1.00 53.42 C ATOM 161 SG CYS A 11 14.725 -14.493 -9.709 1.00 0.42 S ATOM 0 H CYS A 11 13.064 -11.496 -10.412 1.00 4.12 H new ATOM 0 HA CYS A 11 15.570 -12.484 -11.576 1.00 23.33 H new ATOM 0 HB2 CYS A 11 12.847 -13.674 -10.971 1.00 53.42 H new ATOM 0 HB3 CYS A 11 13.994 -14.505 -12.002 1.00 53.42 H new ATOM 166 N GLY A 12 14.909 -11.403 -13.777 1.00 41.12 N ATOM 167 CA GLY A 12 14.623 -11.075 -15.161 1.00 51.22 C ATOM 168 C GLY A 12 14.424 -9.587 -15.376 1.00 20.24 C ATOM 169 O GLY A 12 13.481 -9.170 -16.047 1.00 54.34 O ATOM 0 H GLY A 12 15.774 -11.004 -13.412 1.00 41.12 H new ATOM 0 HA2 GLY A 12 15.442 -11.423 -15.790 1.00 51.22 H new ATOM 0 HA3 GLY A 12 13.727 -11.608 -15.480 1.00 51.22 H new ATOM 173 N CYS A 13 15.315 -8.785 -14.802 1.00 55.35 N ATOM 174 CA CYS A 13 15.233 -7.335 -14.931 1.00 42.44 C ATOM 175 C CYS A 13 16.605 -6.737 -15.232 1.00 13.44 C ATOM 176 O CYS A 13 17.628 -7.409 -15.104 1.00 45.41 O ATOM 177 CB CYS A 13 14.665 -6.719 -13.651 1.00 54.40 C ATOM 178 SG CYS A 13 15.790 -6.807 -12.222 1.00 0.34 S ATOM 0 H CYS A 13 16.102 -9.115 -14.243 1.00 55.35 H new ATOM 0 HA CYS A 13 14.566 -7.106 -15.763 1.00 42.44 H new ATOM 0 HB2 CYS A 13 14.418 -5.675 -13.842 1.00 54.40 H new ATOM 0 HB3 CYS A 13 13.734 -7.226 -13.399 1.00 54.40 H new ATOM 183 N CYS A 14 16.616 -5.469 -15.630 1.00 5.21 N ATOM 184 CA CYS A 14 17.861 -4.779 -15.949 1.00 31.12 C ATOM 185 C CYS A 14 18.861 -5.732 -16.598 1.00 22.14 C ATOM 186 O CYS A 14 20.042 -5.742 -16.250 1.00 24.01 O ATOM 187 CB CYS A 14 18.468 -4.169 -14.685 1.00 3.33 C ATOM 188 SG CYS A 14 19.012 -5.397 -13.454 1.00 11.34 S ATOM 0 H CYS A 14 15.777 -4.899 -15.739 1.00 5.21 H new ATOM 0 HA CYS A 14 17.634 -3.982 -16.657 1.00 31.12 H new ATOM 0 HB2 CYS A 14 19.320 -3.550 -14.966 1.00 3.33 H new ATOM 0 HB3 CYS A 14 17.733 -3.509 -14.224 1.00 3.33 H new ATOM 193 N HIS A 15 18.379 -6.532 -17.543 1.00 63.42 N ATOM 194 CA HIS A 15 19.230 -7.489 -18.242 1.00 23.24 C ATOM 195 C HIS A 15 19.828 -8.498 -17.266 1.00 41.10 C ATOM 196 O HIS A 15 21.046 -8.580 -17.112 1.00 2.45 O ATOM 197 CB HIS A 15 20.348 -6.760 -18.988 1.00 54.45 C ATOM 198 CG HIS A 15 19.867 -5.591 -19.792 1.00 61.02 C ATOM 199 ND1 HIS A 15 18.622 -5.545 -20.384 1.00 25.52 N ATOM 200 CD2 HIS A 15 20.472 -4.420 -20.100 1.00 11.15 C ATOM 201 CE1 HIS A 15 18.483 -4.397 -21.022 1.00 71.10 C ATOM 202 NE2 HIS A 15 19.591 -3.696 -20.864 1.00 41.42 N ATOM 0 H HIS A 15 17.404 -6.537 -17.843 1.00 63.42 H new ATOM 0 HA HIS A 15 18.614 -8.027 -18.962 1.00 23.24 H new ATOM 0 HB2 HIS A 15 21.090 -6.415 -18.268 1.00 54.45 H new ATOM 0 HB3 HIS A 15 20.851 -7.464 -19.651 1.00 54.45 H new ATOM 0 HD2 HIS A 15 21.463 -4.113 -19.800 1.00 11.15 H new ATOM 0 HE1 HIS A 15 17.612 -4.085 -21.578 1.00 71.10 H new ATOM 0 HE2 HIS A 15 19.764 -2.767 -21.248 1.00 41.42 H new ATOM 210 N ARG A 16 18.963 -9.264 -16.610 1.00 60.43 N ATOM 211 CA ARG A 16 19.406 -10.266 -15.648 1.00 53.14 C ATOM 212 C ARG A 16 18.378 -11.387 -15.518 1.00 41.51 C ATOM 213 O ARG A 16 17.504 -11.344 -14.653 1.00 12.01 O ATOM 214 CB ARG A 16 19.648 -9.621 -14.283 1.00 11.54 C ATOM 215 CG ARG A 16 20.898 -10.127 -13.583 1.00 1.53 C ATOM 216 CD ARG A 16 20.847 -11.631 -13.368 1.00 74.13 C ATOM 217 NE ARG A 16 21.792 -12.340 -14.228 1.00 0.05 N ATOM 218 CZ ARG A 16 23.108 -12.319 -14.046 1.00 32.34 C ATOM 219 NH1 ARG A 16 23.631 -11.631 -13.040 1.00 73.04 N ATOM 220 NH2 ARG A 16 23.902 -12.989 -14.870 1.00 25.41 N ATOM 0 H ARG A 16 17.951 -9.210 -16.727 1.00 60.43 H new ATOM 0 HA ARG A 16 20.341 -10.694 -16.011 1.00 53.14 H new ATOM 0 HB2 ARG A 16 19.725 -8.541 -14.409 1.00 11.54 H new ATOM 0 HB3 ARG A 16 18.784 -9.807 -13.645 1.00 11.54 H new ATOM 0 HG2 ARG A 16 21.776 -9.873 -14.176 1.00 1.53 H new ATOM 0 HG3 ARG A 16 21.006 -9.625 -12.622 1.00 1.53 H new ATOM 0 HD2 ARG A 16 21.068 -11.856 -12.324 1.00 74.13 H new ATOM 0 HD3 ARG A 16 19.837 -11.991 -13.565 1.00 74.13 H new ATOM 0 HE ARG A 16 21.421 -12.880 -15.010 1.00 0.05 H new ATOM 0 HH11 ARG A 16 23.023 -11.116 -12.403 1.00 73.04 H new ATOM 0 HH12 ARG A 16 24.642 -11.617 -12.903 1.00 73.04 H new ATOM 0 HH21 ARG A 16 23.502 -13.520 -15.644 1.00 25.41 H new ATOM 0 HH22 ARG A 16 24.912 -12.973 -14.730 1.00 25.41 H new ATOM 234 N SER A 17 18.490 -12.389 -16.385 1.00 2.23 N ATOM 235 CA SER A 17 17.568 -13.519 -16.370 1.00 4.43 C ATOM 236 C SER A 17 17.572 -14.205 -15.007 1.00 72.01 C ATOM 237 O SER A 17 16.532 -14.333 -14.360 1.00 10.23 O ATOM 238 CB SER A 17 17.943 -14.524 -17.460 1.00 61.42 C ATOM 239 OG SER A 17 16.932 -15.503 -17.621 1.00 34.21 O ATOM 0 H SER A 17 19.210 -12.441 -17.106 1.00 2.23 H new ATOM 0 HA SER A 17 16.564 -13.140 -16.564 1.00 4.43 H new ATOM 0 HB2 SER A 17 18.100 -14.001 -18.403 1.00 61.42 H new ATOM 0 HB3 SER A 17 18.885 -15.009 -17.204 1.00 61.42 H new ATOM 0 HG SER A 17 17.195 -16.132 -18.325 1.00 34.21 H new ATOM 245 N LYS A 18 18.749 -14.645 -14.576 1.00 51.54 N ATOM 246 CA LYS A 18 18.891 -15.317 -13.290 1.00 71.01 C ATOM 247 C LYS A 18 18.148 -14.559 -12.195 1.00 3.43 C ATOM 248 O LYS A 18 17.003 -14.878 -11.871 1.00 25.12 O ATOM 249 CB LYS A 18 20.370 -15.448 -12.920 1.00 63.33 C ATOM 250 CG LYS A 18 20.601 -15.980 -11.516 1.00 65.22 C ATOM 251 CD LYS A 18 21.620 -17.108 -11.509 1.00 3.32 C ATOM 252 CE LYS A 18 20.991 -18.430 -11.920 1.00 43.30 C ATOM 253 NZ LYS A 18 20.965 -19.405 -10.794 1.00 52.24 N ATOM 0 H LYS A 18 19.619 -14.548 -15.099 1.00 51.54 H new ATOM 0 HA LYS A 18 18.455 -16.312 -13.379 1.00 71.01 H new ATOM 0 HB2 LYS A 18 20.858 -16.110 -13.635 1.00 63.33 H new ATOM 0 HB3 LYS A 18 20.847 -14.472 -13.013 1.00 63.33 H new ATOM 0 HG2 LYS A 18 20.947 -15.172 -10.872 1.00 65.22 H new ATOM 0 HG3 LYS A 18 19.658 -16.337 -11.101 1.00 65.22 H new ATOM 0 HD2 LYS A 18 22.437 -16.866 -12.189 1.00 3.32 H new ATOM 0 HD3 LYS A 18 22.052 -17.203 -10.513 1.00 3.32 H new ATOM 0 HE2 LYS A 18 19.975 -18.255 -12.272 1.00 43.30 H new ATOM 0 HE3 LYS A 18 21.549 -18.854 -12.755 1.00 43.30 H new ATOM 0 HZ1 LYS A 18 20.529 -20.293 -11.114 1.00 52.24 H new ATOM 0 HZ2 LYS A 18 21.937 -19.592 -10.474 1.00 52.24 H new ATOM 0 HZ3 LYS A 18 20.411 -19.011 -10.007 1.00 52.24 H new ATOM 267 N CYS A 19 18.805 -13.553 -11.628 1.00 42.21 N ATOM 268 CA CYS A 19 18.207 -12.748 -10.569 1.00 74.02 C ATOM 269 C CYS A 19 19.190 -11.696 -10.064 1.00 50.53 C ATOM 270 O CYS A 19 20.238 -12.025 -9.511 1.00 63.40 O ATOM 271 CB CYS A 19 17.759 -13.642 -9.411 1.00 0.30 C ATOM 272 SG CYS A 19 16.053 -13.333 -8.850 1.00 1.41 S ATOM 0 H CYS A 19 19.752 -13.275 -11.884 1.00 42.21 H new ATOM 0 HA CYS A 19 17.337 -12.238 -10.982 1.00 74.02 H new ATOM 0 HB2 CYS A 19 17.847 -14.685 -9.716 1.00 0.30 H new ATOM 0 HB3 CYS A 19 18.438 -13.498 -8.571 1.00 0.30 H new ATOM 277 N GLY A 20 18.842 -10.427 -10.259 1.00 1.53 N ATOM 278 CA GLY A 20 19.704 -9.346 -9.817 1.00 2.11 C ATOM 279 C GLY A 20 18.925 -8.181 -9.240 1.00 12.11 C ATOM 280 O GLY A 20 17.695 -8.163 -9.291 1.00 72.13 O ATOM 0 H GLY A 20 17.980 -10.129 -10.715 1.00 1.53 H new ATOM 0 HA2 GLY A 20 20.398 -9.723 -9.065 1.00 2.11 H new ATOM 0 HA3 GLY A 20 20.304 -8.997 -10.658 1.00 2.11 H new ATOM 284 N MET A 21 19.640 -7.207 -8.689 1.00 0.42 N ATOM 285 CA MET A 21 19.007 -6.034 -8.099 1.00 12.55 C ATOM 286 C MET A 21 19.097 -4.837 -9.040 1.00 53.12 C ATOM 287 O MET A 21 20.182 -4.472 -9.495 1.00 74.30 O ATOM 288 CB MET A 21 19.661 -5.694 -6.759 1.00 10.43 C ATOM 289 CG MET A 21 18.931 -4.609 -5.983 1.00 52.32 C ATOM 290 SD MET A 21 20.019 -3.261 -5.483 1.00 53.32 S ATOM 291 CE MET A 21 20.186 -3.592 -3.731 1.00 35.41 C ATOM 0 H MET A 21 20.659 -7.207 -8.639 1.00 0.42 H new ATOM 0 HA MET A 21 17.955 -6.265 -7.933 1.00 12.55 H new ATOM 0 HB2 MET A 21 19.709 -6.596 -6.149 1.00 10.43 H new ATOM 0 HB3 MET A 21 20.688 -5.374 -6.936 1.00 10.43 H new ATOM 0 HG2 MET A 21 18.123 -4.210 -6.596 1.00 52.32 H new ATOM 0 HG3 MET A 21 18.472 -5.048 -5.097 1.00 52.32 H new ATOM 0 HE1 MET A 21 20.833 -2.840 -3.279 1.00 35.41 H new ATOM 0 HE2 MET A 21 19.204 -3.557 -3.259 1.00 35.41 H new ATOM 0 HE3 MET A 21 20.623 -4.580 -3.587 1.00 35.41 H new ATOM 301 N CYS A 22 17.951 -4.228 -9.328 1.00 52.13 N ATOM 302 CA CYS A 22 17.900 -3.073 -10.216 1.00 12.21 C ATOM 303 C CYS A 22 16.985 -1.991 -9.648 1.00 63.21 C ATOM 304 O CYS A 22 16.134 -2.263 -8.801 1.00 22.51 O ATOM 305 CB CYS A 22 17.414 -3.491 -11.604 1.00 11.11 C ATOM 306 SG CYS A 22 17.725 -5.240 -12.005 1.00 32.51 S ATOM 0 H CYS A 22 17.045 -4.516 -8.959 1.00 52.13 H new ATOM 0 HA CYS A 22 18.907 -2.665 -10.300 1.00 12.21 H new ATOM 0 HB2 CYS A 22 16.344 -3.298 -11.676 1.00 11.11 H new ATOM 0 HB3 CYS A 22 17.902 -2.866 -12.352 1.00 11.11 H new ATOM 311 N CYS A 23 17.166 -0.763 -10.123 1.00 34.34 N ATOM 312 CA CYS A 23 16.358 0.361 -9.664 1.00 72.32 C ATOM 313 C CYS A 23 15.323 0.751 -10.715 1.00 13.11 C ATOM 314 O CYS A 23 15.557 0.611 -11.915 1.00 65.04 O ATOM 315 CB CYS A 23 17.251 1.561 -9.341 1.00 71.32 C ATOM 316 SG CYS A 23 18.710 1.151 -8.331 1.00 33.44 S ATOM 0 H CYS A 23 17.865 -0.521 -10.825 1.00 34.34 H new ATOM 0 HA CYS A 23 15.834 0.054 -8.759 1.00 72.32 H new ATOM 0 HB2 CYS A 23 17.584 2.014 -10.275 1.00 71.32 H new ATOM 0 HB3 CYS A 23 16.658 2.311 -8.817 1.00 71.32 H new ATOM 321 N LYS A 24 14.177 1.243 -10.255 1.00 63.44 N ATOM 322 CA LYS A 24 13.105 1.655 -11.154 1.00 21.14 C ATOM 323 C LYS A 24 13.571 2.778 -12.076 1.00 21.40 C ATOM 324 O LYS A 24 12.951 3.047 -13.106 1.00 12.34 O ATOM 325 CB LYS A 24 11.887 2.114 -10.351 1.00 30.05 C ATOM 326 CG LYS A 24 10.561 1.748 -10.995 1.00 33.43 C ATOM 327 CD LYS A 24 9.931 0.538 -10.325 1.00 22.24 C ATOM 328 CE LYS A 24 10.492 -0.762 -10.881 1.00 33.31 C ATOM 329 NZ LYS A 24 11.463 -1.392 -9.944 1.00 71.43 N ATOM 0 H LYS A 24 13.967 1.366 -9.264 1.00 63.44 H new ATOM 0 HA LYS A 24 12.827 0.797 -11.766 1.00 21.14 H new ATOM 0 HB2 LYS A 24 11.932 1.673 -9.355 1.00 30.05 H new ATOM 0 HB3 LYS A 24 11.933 3.195 -10.223 1.00 30.05 H new ATOM 0 HG2 LYS A 24 9.879 2.596 -10.933 1.00 33.43 H new ATOM 0 HG3 LYS A 24 10.715 1.540 -12.054 1.00 33.43 H new ATOM 0 HD2 LYS A 24 10.109 0.582 -9.250 1.00 22.24 H new ATOM 0 HD3 LYS A 24 8.851 0.561 -10.471 1.00 22.24 H new ATOM 0 HE2 LYS A 24 9.675 -1.456 -11.078 1.00 33.31 H new ATOM 0 HE3 LYS A 24 10.982 -0.568 -11.835 1.00 33.31 H new ATOM 0 HZ1 LYS A 24 11.823 -2.275 -10.359 1.00 71.43 H new ATOM 0 HZ2 LYS A 24 12.256 -0.740 -9.776 1.00 71.43 H new ATOM 0 HZ3 LYS A 24 10.989 -1.601 -9.042 1.00 71.43 H new ATOM 343 N THR A 25 14.669 3.429 -11.702 1.00 32.40 N ATOM 344 CA THR A 25 15.217 4.521 -12.496 1.00 20.53 C ATOM 345 C THR A 25 14.107 5.385 -13.084 1.00 21.41 C ATOM 346 O THR A 25 13.143 5.726 -12.399 1.00 14.42 O ATOM 347 CB THR A 25 16.104 3.994 -13.639 1.00 52.15 C ATOM 348 OG1 THR A 25 16.805 5.079 -14.256 1.00 4.32 O ATOM 349 CG2 THR A 25 15.267 3.267 -14.682 1.00 43.21 C ATOM 0 H THR A 25 15.196 3.218 -10.854 1.00 32.40 H new ATOM 0 HA THR A 25 15.826 5.126 -11.824 1.00 20.53 H new ATOM 0 HB THR A 25 16.822 3.291 -13.217 1.00 52.15 H new ATOM 0 HG1 THR A 25 17.368 4.735 -14.981 1.00 4.32 H new ATOM 0 HG21 THR A 25 15.915 2.904 -15.480 1.00 43.21 H new ATOM 0 HG22 THR A 25 14.757 2.424 -14.216 1.00 43.21 H new ATOM 0 HG23 THR A 25 14.529 3.952 -15.098 1.00 43.21 H new TER 357 THR A 25