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+ -137:sc= 0.106 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 170:sc= -0.159 USER MOD Single : A 3 HIS : no HD1:sc= -0.096 X(o=-0.096,f=-0.0087) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) 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 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA ASP A 1 2.093 -0.001 -1.242 1.00 0.02 C ATOM 3 C ASP A 1 3.467 0.630 -1.035 1.00 34.53 C ATOM 4 O ASP A 1 3.849 0.957 0.089 1.00 21.43 O ATOM 5 CB ASP A 1 1.332 0.751 -2.335 1.00 2.43 C ATOM 6 CG ASP A 1 1.381 0.037 -3.671 1.00 32.42 C ATOM 7 OD1 ASP A 1 1.070 -1.172 -3.708 1.00 63.21 O ATOM 8 OD2 ASP A 1 1.730 0.686 -4.679 1.00 61.21 O ATOM 0 H1 ASP A 1 0.850 -0.917 0.114 1.00 4.00 H new ATOM 0 H2 ASP A 1 1.970 0.159 0.803 1.00 4.00 H new ATOM 0 H3 ASP A 1 0.618 0.759 -0.030 1.00 4.00 H new ATOM 0 HA ASP A 1 2.232 -1.036 -1.553 1.00 0.02 H new ATOM 0 HB2 ASP A 1 0.293 0.875 -2.030 1.00 2.43 H new ATOM 0 HB3 ASP A 1 1.753 1.750 -2.445 1.00 2.43 H new ATOM 13 N THR A 2 4.206 0.797 -2.127 1.00 22.22 N ATOM 14 CA THR A 2 5.538 1.386 -2.065 1.00 71.31 C ATOM 15 C THR A 2 5.721 2.446 -3.145 1.00 72.10 C ATOM 16 O THR A 2 5.120 2.365 -4.217 1.00 62.30 O ATOM 17 CB THR A 2 6.634 0.315 -2.222 1.00 74.55 C ATOM 18 OG1 THR A 2 7.909 0.941 -2.397 1.00 64.21 O ATOM 19 CG2 THR A 2 6.340 -0.590 -3.410 1.00 50.51 C ATOM 0 H THR A 2 3.905 0.533 -3.065 1.00 22.22 H new ATOM 0 HA THR A 2 5.633 1.851 -1.084 1.00 71.31 H new ATOM 0 HB THR A 2 6.650 -0.293 -1.317 1.00 74.55 H new ATOM 0 HG1 THR A 2 8.616 0.266 -2.335 1.00 64.21 H new ATOM 0 HG21 THR A 2 7.127 -1.338 -3.501 1.00 50.51 H new ATOM 0 HG22 THR A 2 5.382 -1.088 -3.260 1.00 50.51 H new ATOM 0 HG23 THR A 2 6.300 0.007 -4.321 1.00 50.51 H new ATOM 27 N HIS A 3 6.554 3.440 -2.856 1.00 44.34 N ATOM 28 CA HIS A 3 6.817 4.517 -3.805 1.00 24.03 C ATOM 29 C HIS A 3 7.791 4.061 -4.888 1.00 13.33 C ATOM 30 O HIS A 3 8.359 2.972 -4.808 1.00 34.21 O ATOM 31 CB HIS A 3 7.380 5.739 -3.078 1.00 63.21 C ATOM 32 CG HIS A 3 6.362 6.471 -2.260 1.00 13.10 C ATOM 33 ND1 HIS A 3 6.299 7.847 -2.192 1.00 20.14 N ATOM 34 CD2 HIS A 3 5.360 6.011 -1.474 1.00 63.21 C ATOM 35 CE1 HIS A 3 5.304 8.201 -1.398 1.00 4.24 C ATOM 36 NE2 HIS A 3 4.718 7.106 -0.950 1.00 24.55 N ATOM 0 H HIS A 3 7.058 3.523 -1.973 1.00 44.34 H new ATOM 0 HA HIS A 3 5.874 4.788 -4.280 1.00 24.03 H new ATOM 0 HB2 HIS A 3 8.196 5.421 -2.428 1.00 63.21 H new ATOM 0 HB3 HIS A 3 7.805 6.424 -3.812 1.00 63.21 H new ATOM 0 HD2 HIS A 3 5.112 4.976 -1.293 1.00 63.21 H new ATOM 0 HE1 HIS A 3 5.018 9.214 -1.156 1.00 4.24 H new ATOM 0 HE2 HIS A 3 3.918 7.078 -0.317 1.00 24.55 H new ATOM 44 N PHE A 4 7.978 4.902 -5.900 1.00 31.11 N ATOM 45 CA PHE A 4 8.881 4.585 -7.000 1.00 20.30 C ATOM 46 C PHE A 4 9.533 5.850 -7.550 1.00 61.34 C ATOM 47 O PHE A 4 9.041 6.963 -7.366 1.00 31.04 O ATOM 48 CB PHE A 4 8.125 3.860 -8.116 1.00 1.23 C ATOM 49 CG PHE A 4 6.708 4.330 -8.283 1.00 22.33 C ATOM 50 CD1 PHE A 4 6.436 5.568 -8.842 1.00 61.31 C ATOM 51 CD2 PHE A 4 5.648 3.533 -7.880 1.00 5.22 C ATOM 52 CE1 PHE A 4 5.133 6.003 -8.998 1.00 23.24 C ATOM 53 CE2 PHE A 4 4.344 3.963 -8.033 1.00 72.42 C ATOM 54 CZ PHE A 4 4.086 5.199 -8.592 1.00 11.45 C ATOM 0 H PHE A 4 7.516 5.808 -5.981 1.00 31.11 H new ATOM 0 HA PHE A 4 9.664 3.931 -6.617 1.00 20.30 H new ATOM 0 HB2 PHE A 4 8.659 4.000 -9.056 1.00 1.23 H new ATOM 0 HB3 PHE A 4 8.122 2.790 -7.907 1.00 1.23 H new ATOM 0 HD1 PHE A 4 7.251 6.201 -9.160 1.00 61.31 H new ATOM 0 HD2 PHE A 4 5.844 2.565 -7.442 1.00 5.22 H new ATOM 0 HE1 PHE A 4 4.934 6.970 -9.437 1.00 23.24 H new ATOM 0 HE2 PHE A 4 3.527 3.333 -7.715 1.00 72.42 H new ATOM 0 HZ PHE A 4 3.067 5.536 -8.712 1.00 11.45 H new ATOM 64 N PRO A 5 10.669 5.676 -8.243 1.00 14.11 N ATOM 65 CA PRO A 5 11.264 4.356 -8.469 1.00 21.23 C ATOM 66 C PRO A 5 11.836 3.752 -7.191 1.00 31.42 C ATOM 67 O PRO A 5 11.880 4.407 -6.149 1.00 64.03 O ATOM 68 CB PRO A 5 12.383 4.639 -9.474 1.00 24.22 C ATOM 69 CG PRO A 5 12.737 6.069 -9.254 1.00 52.35 C ATOM 70 CD PRO A 5 11.459 6.756 -8.858 1.00 72.54 C ATOM 0 HA PRO A 5 10.529 3.632 -8.821 1.00 21.23 H new ATOM 0 HB2 PRO A 5 13.241 3.988 -9.305 1.00 24.22 H new ATOM 0 HB3 PRO A 5 12.049 4.467 -10.497 1.00 24.22 H new ATOM 0 HG2 PRO A 5 13.492 6.169 -8.474 1.00 52.35 H new ATOM 0 HG3 PRO A 5 13.154 6.511 -10.159 1.00 52.35 H new ATOM 0 HD2 PRO A 5 11.641 7.570 -8.157 1.00 72.54 H new ATOM 0 HD3 PRO A 5 10.950 7.186 -9.720 1.00 72.54 H new ATOM 78 N ILE A 6 12.272 2.500 -7.278 1.00 24.44 N ATOM 79 CA ILE A 6 12.843 1.809 -6.128 1.00 72.50 C ATOM 80 C ILE A 6 13.861 0.761 -6.566 1.00 3.42 C ATOM 81 O ILE A 6 13.786 0.232 -7.675 1.00 31.42 O ATOM 82 CB ILE A 6 11.751 1.125 -5.283 1.00 42.05 C ATOM 83 CG1 ILE A 6 10.444 1.040 -6.073 1.00 75.42 C ATOM 84 CG2 ILE A 6 11.540 1.880 -3.979 1.00 65.43 C ATOM 85 CD1 ILE A 6 9.417 0.124 -5.444 1.00 54.14 C ATOM 0 H ILE A 6 12.241 1.943 -8.132 1.00 24.44 H new ATOM 0 HA ILE A 6 13.341 2.565 -5.521 1.00 72.50 H new ATOM 0 HB ILE A 6 12.077 0.112 -5.045 1.00 42.05 H new ATOM 0 HG12 ILE A 6 10.019 2.040 -6.166 1.00 75.42 H new ATOM 0 HG13 ILE A 6 10.661 0.691 -7.082 1.00 75.42 H new ATOM 0 HG21 ILE A 6 10.766 1.385 -3.393 1.00 65.43 H new ATOM 0 HG22 ILE A 6 12.471 1.894 -3.412 1.00 65.43 H new ATOM 0 HG23 ILE A 6 11.232 2.903 -4.196 1.00 65.43 H new ATOM 0 HD11 ILE A 6 8.516 0.112 -6.057 1.00 54.14 H new ATOM 0 HD12 ILE A 6 9.823 -0.885 -5.376 1.00 54.14 H new ATOM 0 HD13 ILE A 6 9.171 0.484 -4.445 1.00 54.14 H new ATOM 97 N CYS A 7 14.813 0.466 -5.687 1.00 31.13 N ATOM 98 CA CYS A 7 15.847 -0.519 -5.980 1.00 72.14 C ATOM 99 C CYS A 7 15.606 -1.809 -5.201 1.00 5.21 C ATOM 100 O CYS A 7 15.554 -1.802 -3.971 1.00 1.34 O ATOM 101 CB CYS A 7 17.228 0.044 -5.642 1.00 43.41 C ATOM 102 SG CYS A 7 18.433 -0.072 -7.004 1.00 32.22 S ATOM 0 H CYS A 7 14.890 0.896 -4.765 1.00 31.13 H new ATOM 0 HA CYS A 7 15.806 -0.746 -7.045 1.00 72.14 H new ATOM 0 HB2 CYS A 7 17.121 1.090 -5.354 1.00 43.41 H new ATOM 0 HB3 CYS A 7 17.623 -0.487 -4.776 1.00 43.41 H new ATOM 107 N ILE A 8 15.462 -2.913 -5.925 1.00 74.13 N ATOM 108 CA ILE A 8 15.228 -4.210 -5.302 1.00 44.10 C ATOM 109 C ILE A 8 15.690 -5.346 -6.208 1.00 74.33 C ATOM 110 O ILE A 8 16.174 -5.114 -7.316 1.00 54.23 O ATOM 111 CB ILE A 8 13.740 -4.412 -4.962 1.00 10.43 C ATOM 112 CG1 ILE A 8 12.862 -3.964 -6.132 1.00 14.53 C ATOM 113 CG2 ILE A 8 13.378 -3.647 -3.697 1.00 74.31 C ATOM 114 CD1 ILE A 8 11.418 -4.399 -6.005 1.00 44.40 C ATOM 0 H ILE A 8 15.503 -2.936 -6.944 1.00 74.13 H new ATOM 0 HA ILE A 8 15.808 -4.226 -4.379 1.00 44.10 H new ATOM 0 HB ILE A 8 13.563 -5.473 -4.785 1.00 10.43 H new ATOM 0 HG12 ILE A 8 12.900 -2.877 -6.209 1.00 14.53 H new ATOM 0 HG13 ILE A 8 13.273 -4.364 -7.059 1.00 14.53 H new ATOM 0 HG21 ILE A 8 12.323 -3.799 -3.469 1.00 74.31 H new ATOM 0 HG22 ILE A 8 13.985 -4.009 -2.867 1.00 74.31 H new ATOM 0 HG23 ILE A 8 13.567 -2.584 -3.848 1.00 74.31 H new ATOM 0 HD11 ILE A 8 10.855 -4.047 -6.869 1.00 44.40 H new ATOM 0 HD12 ILE A 8 11.368 -5.487 -5.958 1.00 44.40 H new ATOM 0 HD13 ILE A 8 10.989 -3.977 -5.096 1.00 44.40 H new ATOM 126 N PHE A 9 15.535 -6.577 -5.731 1.00 13.33 N ATOM 127 CA PHE A 9 15.934 -7.751 -6.498 1.00 4.40 C ATOM 128 C PHE A 9 14.797 -8.225 -7.398 1.00 22.22 C ATOM 129 O PHE A 9 13.624 -7.971 -7.122 1.00 23.32 O ATOM 130 CB PHE A 9 16.361 -8.880 -5.558 1.00 10.23 C ATOM 131 CG PHE A 9 17.831 -9.183 -5.613 1.00 40.11 C ATOM 132 CD1 PHE A 9 18.361 -9.919 -6.660 1.00 60.23 C ATOM 133 CD2 PHE A 9 18.683 -8.732 -4.618 1.00 12.13 C ATOM 134 CE1 PHE A 9 19.713 -10.200 -6.715 1.00 4.43 C ATOM 135 CE2 PHE A 9 20.036 -9.009 -4.667 1.00 10.21 C ATOM 136 CZ PHE A 9 20.552 -9.745 -5.716 1.00 13.41 C ATOM 0 H PHE A 9 15.136 -6.787 -4.816 1.00 13.33 H new ATOM 0 HA PHE A 9 16.779 -7.473 -7.127 1.00 4.40 H new ATOM 0 HB2 PHE A 9 16.091 -8.613 -4.536 1.00 10.23 H new ATOM 0 HB3 PHE A 9 15.803 -9.782 -5.809 1.00 10.23 H new ATOM 0 HD1 PHE A 9 17.710 -10.278 -7.443 1.00 60.23 H new ATOM 0 HD2 PHE A 9 18.285 -8.157 -3.795 1.00 12.13 H new ATOM 0 HE1 PHE A 9 20.113 -10.774 -7.538 1.00 4.43 H new ATOM 0 HE2 PHE A 9 20.690 -8.650 -3.886 1.00 10.21 H new ATOM 0 HZ PHE A 9 21.609 -9.964 -5.755 1.00 13.41 H new ATOM 146 N CYS A 10 15.153 -8.915 -8.476 1.00 72.52 N ATOM 147 CA CYS A 10 14.164 -9.426 -9.419 1.00 3.54 C ATOM 148 C CYS A 10 14.796 -10.430 -10.379 1.00 15.43 C ATOM 149 O CYS A 10 15.946 -10.274 -10.790 1.00 12.22 O ATOM 150 CB CYS A 10 13.538 -8.273 -10.207 1.00 25.30 C ATOM 151 SG CYS A 10 14.674 -6.884 -10.521 1.00 22.00 S ATOM 0 H CYS A 10 16.119 -9.134 -8.719 1.00 72.52 H new ATOM 0 HA CYS A 10 13.385 -9.935 -8.851 1.00 3.54 H new ATOM 0 HB2 CYS A 10 13.175 -8.654 -11.161 1.00 25.30 H new ATOM 0 HB3 CYS A 10 12.670 -7.903 -9.661 1.00 25.30 H new ATOM 156 N CYS A 11 14.035 -11.460 -10.732 1.00 70.25 N ATOM 157 CA CYS A 11 14.518 -12.491 -11.644 1.00 0.43 C ATOM 158 C CYS A 11 14.091 -12.192 -13.078 1.00 43.20 C ATOM 159 O CYS A 11 13.051 -12.660 -13.538 1.00 34.04 O ATOM 160 CB CYS A 11 13.993 -13.863 -11.219 1.00 73.42 C ATOM 161 SG CYS A 11 14.803 -14.544 -9.736 1.00 43.43 S ATOM 0 H CYS A 11 13.081 -11.603 -10.401 1.00 70.25 H new ATOM 0 HA CYS A 11 15.607 -12.497 -11.602 1.00 0.43 H new ATOM 0 HB2 CYS A 11 12.922 -13.788 -11.032 1.00 73.42 H new ATOM 0 HB3 CYS A 11 14.125 -14.562 -12.045 1.00 73.42 H new ATOM 166 N GLY A 12 14.904 -11.408 -13.781 1.00 21.34 N ATOM 167 CA GLY A 12 14.594 -11.060 -15.155 1.00 63.40 C ATOM 168 C GLY A 12 14.387 -9.571 -15.343 1.00 43.34 C ATOM 169 O GLY A 12 13.406 -9.145 -15.953 1.00 13.21 O ATOM 0 H GLY A 12 15.771 -11.008 -13.423 1.00 21.34 H new ATOM 0 HA2 GLY A 12 15.403 -11.396 -15.803 1.00 63.40 H new ATOM 0 HA3 GLY A 12 13.695 -11.591 -15.467 1.00 63.40 H new ATOM 173 N CYS A 13 15.313 -8.775 -14.818 1.00 31.20 N ATOM 174 CA CYS A 13 15.227 -7.324 -14.929 1.00 22.12 C ATOM 175 C CYS A 13 16.593 -6.721 -15.244 1.00 1.02 C ATOM 176 O CYS A 13 17.624 -7.377 -15.092 1.00 71.31 O ATOM 177 CB CYS A 13 14.679 -6.724 -13.633 1.00 22.15 C ATOM 178 SG CYS A 13 15.677 -7.104 -12.157 1.00 24.51 S ATOM 0 H CYS A 13 16.132 -9.111 -14.311 1.00 31.20 H new ATOM 0 HA CYS A 13 14.547 -7.087 -15.747 1.00 22.12 H new ATOM 0 HB2 CYS A 13 14.614 -5.642 -13.745 1.00 22.15 H new ATOM 0 HB3 CYS A 13 13.664 -7.090 -13.476 1.00 22.15 H new ATOM 183 N CYS A 14 16.593 -5.467 -15.683 1.00 11.22 N ATOM 184 CA CYS A 14 17.830 -4.774 -16.020 1.00 5.24 C ATOM 185 C CYS A 14 18.849 -5.740 -16.618 1.00 42.50 C ATOM 186 O CYS A 14 20.024 -5.728 -16.248 1.00 34.33 O ATOM 187 CB CYS A 14 18.417 -4.101 -14.777 1.00 65.40 C ATOM 188 SG CYS A 14 18.912 -5.265 -13.466 1.00 20.05 S ATOM 0 H CYS A 14 15.749 -4.910 -15.814 1.00 11.22 H new ATOM 0 HA CYS A 14 17.599 -4.011 -16.763 1.00 5.24 H new ATOM 0 HB2 CYS A 14 19.285 -3.512 -15.072 1.00 65.40 H new ATOM 0 HB3 CYS A 14 17.682 -3.405 -14.372 1.00 65.40 H new ATOM 193 N HIS A 15 18.391 -6.574 -17.546 1.00 22.34 N ATOM 194 CA HIS A 15 19.262 -7.546 -18.197 1.00 23.45 C ATOM 195 C HIS A 15 19.834 -8.530 -17.180 1.00 1.11 C ATOM 196 O HIS A 15 21.047 -8.594 -16.978 1.00 12.53 O ATOM 197 CB HIS A 15 20.399 -6.834 -18.929 1.00 43.43 C ATOM 198 CG HIS A 15 20.922 -7.595 -20.108 1.00 63.02 C ATOM 199 ND1 HIS A 15 21.813 -8.642 -19.993 1.00 53.44 N ATOM 200 CD2 HIS A 15 20.674 -7.458 -21.432 1.00 10.23 C ATOM 201 CE1 HIS A 15 22.091 -9.114 -21.195 1.00 72.13 C ATOM 202 NE2 HIS A 15 21.412 -8.413 -22.086 1.00 21.32 N ATOM 0 H HIS A 15 17.422 -6.596 -17.864 1.00 22.34 H new ATOM 0 HA HIS A 15 18.667 -8.103 -18.921 1.00 23.45 H new ATOM 0 HB2 HIS A 15 20.049 -5.857 -19.264 1.00 43.43 H new ATOM 0 HB3 HIS A 15 21.216 -6.658 -18.229 1.00 43.43 H new ATOM 0 HD2 HIS A 15 20.017 -6.732 -21.889 1.00 10.23 H new ATOM 0 HE1 HIS A 15 22.760 -9.934 -21.413 1.00 72.13 H new ATOM 0 HE2 HIS A 15 21.433 -8.558 -23.095 1.00 21.32 H new ATOM 210 N ARG A 16 18.953 -9.294 -16.543 1.00 30.12 N ATOM 211 CA ARG A 16 19.370 -10.273 -15.546 1.00 1.31 C ATOM 212 C ARG A 16 18.361 -11.413 -15.448 1.00 12.24 C ATOM 213 O ARG A 16 17.548 -11.458 -14.524 1.00 52.54 O ATOM 214 CB ARG A 16 19.534 -9.603 -14.180 1.00 71.12 C ATOM 215 CG ARG A 16 20.591 -10.256 -13.305 1.00 3.42 C ATOM 216 CD ARG A 16 21.683 -9.269 -12.921 1.00 32.03 C ATOM 217 NE ARG A 16 22.437 -8.808 -14.083 1.00 3.41 N ATOM 218 CZ ARG A 16 23.605 -8.181 -13.999 1.00 45.22 C ATOM 219 NH1 ARG A 16 24.150 -7.942 -12.814 1.00 62.41 N ATOM 220 NH2 ARG A 16 24.231 -7.791 -15.102 1.00 65.55 N ATOM 0 H ARG A 16 17.946 -9.254 -16.699 1.00 30.12 H new ATOM 0 HA ARG A 16 20.329 -10.686 -15.858 1.00 1.31 H new ATOM 0 HB2 ARG A 16 19.794 -8.555 -14.328 1.00 71.12 H new ATOM 0 HB3 ARG A 16 18.578 -9.624 -13.657 1.00 71.12 H new ATOM 0 HG2 ARG A 16 20.124 -10.653 -12.404 1.00 3.42 H new ATOM 0 HG3 ARG A 16 21.032 -11.101 -13.834 1.00 3.42 H new ATOM 0 HD2 ARG A 16 21.236 -8.413 -12.416 1.00 32.03 H new ATOM 0 HD3 ARG A 16 22.363 -9.739 -12.211 1.00 32.03 H new ATOM 0 HE ARG A 16 22.046 -8.977 -15.010 1.00 3.41 H new ATOM 0 HH11 ARG A 16 23.672 -8.240 -11.963 1.00 62.41 H new ATOM 0 HH12 ARG A 16 25.047 -7.460 -12.753 1.00 62.41 H new ATOM 0 HH21 ARG A 16 23.815 -7.973 -16.016 1.00 65.55 H new ATOM 0 HH22 ARG A 16 25.128 -7.310 -15.036 1.00 65.55 H new ATOM 234 N SER A 17 18.419 -12.332 -16.406 1.00 31.11 N ATOM 235 CA SER A 17 17.507 -13.470 -16.430 1.00 3.01 C ATOM 236 C SER A 17 17.511 -14.198 -15.089 1.00 2.51 C ATOM 237 O SER A 17 16.463 -14.398 -14.475 1.00 22.15 O ATOM 238 CB SER A 17 17.895 -14.438 -17.549 1.00 45.13 C ATOM 239 OG SER A 17 16.968 -15.505 -17.645 1.00 23.32 O ATOM 0 H SER A 17 19.088 -12.311 -17.176 1.00 31.11 H new ATOM 0 HA SER A 17 16.501 -13.094 -16.617 1.00 3.01 H new ATOM 0 HB2 SER A 17 17.938 -13.903 -18.498 1.00 45.13 H new ATOM 0 HB3 SER A 17 18.893 -14.835 -17.361 1.00 45.13 H new ATOM 0 HG SER A 17 17.238 -16.109 -18.368 1.00 23.32 H new ATOM 245 N LYS A 18 18.698 -14.591 -14.640 1.00 62.10 N ATOM 246 CA LYS A 18 18.842 -15.296 -13.372 1.00 11.45 C ATOM 247 C LYS A 18 18.134 -14.544 -12.249 1.00 20.24 C ATOM 248 O LYS A 18 17.004 -14.872 -11.885 1.00 1.43 O ATOM 249 CB LYS A 18 20.323 -15.472 -13.027 1.00 54.24 C ATOM 250 CG LYS A 18 20.561 -16.022 -11.632 1.00 64.20 C ATOM 251 CD LYS A 18 21.415 -17.279 -11.667 1.00 34.12 C ATOM 252 CE LYS A 18 22.125 -17.508 -10.341 1.00 54.23 C ATOM 253 NZ LYS A 18 22.080 -18.938 -9.928 1.00 5.31 N ATOM 0 H LYS A 18 19.575 -14.433 -15.136 1.00 62.10 H new ATOM 0 HA LYS A 18 18.381 -16.278 -13.477 1.00 11.45 H new ATOM 0 HB2 LYS A 18 20.780 -16.142 -13.755 1.00 54.24 H new ATOM 0 HB3 LYS A 18 20.826 -14.509 -13.120 1.00 54.24 H new ATOM 0 HG2 LYS A 18 21.051 -15.265 -11.020 1.00 64.20 H new ATOM 0 HG3 LYS A 18 19.604 -16.244 -11.159 1.00 64.20 H new ATOM 0 HD2 LYS A 18 20.788 -18.140 -11.898 1.00 34.12 H new ATOM 0 HD3 LYS A 18 22.152 -17.197 -12.466 1.00 34.12 H new ATOM 0 HE2 LYS A 18 23.163 -17.187 -10.425 1.00 54.23 H new ATOM 0 HE3 LYS A 18 21.662 -16.892 -9.570 1.00 54.23 H new ATOM 0 HZ1 LYS A 18 22.574 -19.053 -9.020 1.00 5.31 H new ATOM 0 HZ2 LYS A 18 21.090 -19.238 -9.823 1.00 5.31 H new ATOM 0 HZ3 LYS A 18 22.545 -19.523 -10.652 1.00 5.31 H new ATOM 267 N CYS A 19 18.805 -13.535 -11.704 1.00 13.41 N ATOM 268 CA CYS A 19 18.240 -12.736 -10.623 1.00 40.51 C ATOM 269 C CYS A 19 19.235 -11.680 -10.150 1.00 41.31 C ATOM 270 O CYS A 19 20.310 -12.005 -9.648 1.00 32.34 O ATOM 271 CB CYS A 19 17.838 -13.635 -9.452 1.00 44.41 C ATOM 272 SG CYS A 19 16.126 -13.391 -8.881 1.00 11.32 S ATOM 0 H CYS A 19 19.741 -13.251 -11.993 1.00 13.41 H new ATOM 0 HA CYS A 19 17.353 -12.230 -11.004 1.00 40.51 H new ATOM 0 HB2 CYS A 19 17.966 -14.677 -9.747 1.00 44.41 H new ATOM 0 HB3 CYS A 19 18.517 -13.454 -8.619 1.00 44.41 H new ATOM 277 N GLY A 20 18.868 -10.412 -10.315 1.00 21.41 N ATOM 278 CA GLY A 20 19.739 -9.328 -9.900 1.00 13.00 C ATOM 279 C GLY A 20 18.977 -8.186 -9.258 1.00 55.20 C ATOM 280 O GLY A 20 17.746 -8.173 -9.261 1.00 40.22 O ATOM 0 H GLY A 20 17.983 -10.117 -10.728 1.00 21.41 H new ATOM 0 HA2 GLY A 20 20.478 -9.709 -9.195 1.00 13.00 H new ATOM 0 HA3 GLY A 20 20.287 -8.954 -10.765 1.00 13.00 H new ATOM 284 N MET A 21 19.709 -7.225 -8.704 1.00 40.03 N ATOM 285 CA MET A 21 19.093 -6.073 -8.055 1.00 25.40 C ATOM 286 C MET A 21 19.317 -4.805 -8.872 1.00 5.33 C ATOM 287 O MET A 21 20.446 -4.489 -9.251 1.00 72.50 O ATOM 288 CB MET A 21 19.660 -5.893 -6.645 1.00 54.12 C ATOM 289 CG MET A 21 18.903 -4.870 -5.813 1.00 22.31 C ATOM 290 SD MET A 21 19.986 -3.620 -5.097 1.00 5.54 S ATOM 291 CE MET A 21 19.215 -3.379 -3.498 1.00 25.32 C ATOM 0 H MET A 21 20.729 -7.221 -8.691 1.00 40.03 H new ATOM 0 HA MET A 21 18.020 -6.255 -7.987 1.00 25.40 H new ATOM 0 HB2 MET A 21 19.643 -6.853 -6.130 1.00 54.12 H new ATOM 0 HB3 MET A 21 20.704 -5.589 -6.718 1.00 54.12 H new ATOM 0 HG2 MET A 21 18.154 -4.382 -6.437 1.00 22.31 H new ATOM 0 HG3 MET A 21 18.367 -5.382 -5.014 1.00 22.31 H new ATOM 0 HE1 MET A 21 19.772 -2.631 -2.934 1.00 25.32 H new ATOM 0 HE2 MET A 21 18.189 -3.039 -3.636 1.00 25.32 H new ATOM 0 HE3 MET A 21 19.214 -4.321 -2.949 1.00 25.32 H new ATOM 301 N CYS A 22 18.236 -4.080 -9.140 1.00 22.33 N ATOM 302 CA CYS A 22 18.314 -2.846 -9.912 1.00 70.31 C ATOM 303 C CYS A 22 17.222 -1.869 -9.487 1.00 50.21 C ATOM 304 O CYS A 22 16.309 -2.226 -8.742 1.00 21.12 O ATOM 305 CB CYS A 22 18.191 -3.147 -11.407 1.00 72.21 C ATOM 306 SG CYS A 22 19.716 -3.797 -12.163 1.00 53.40 S ATOM 0 H CYS A 22 17.295 -4.326 -8.833 1.00 22.33 H new ATOM 0 HA CYS A 22 19.283 -2.386 -9.719 1.00 70.31 H new ATOM 0 HB2 CYS A 22 17.388 -3.869 -11.556 1.00 72.21 H new ATOM 0 HB3 CYS A 22 17.900 -2.235 -11.928 1.00 72.21 H new ATOM 311 N CYS A 23 17.322 -0.634 -9.966 1.00 42.54 N ATOM 312 CA CYS A 23 16.345 0.397 -9.637 1.00 74.32 C ATOM 313 C CYS A 23 15.382 0.624 -10.799 1.00 41.33 C ATOM 314 O CYS A 23 15.762 0.516 -11.965 1.00 50.24 O ATOM 315 CB CYS A 23 17.052 1.706 -9.283 1.00 1.03 C ATOM 316 SG CYS A 23 18.458 1.506 -8.141 1.00 51.14 S ATOM 0 H CYS A 23 18.071 -0.322 -10.584 1.00 42.54 H new ATOM 0 HA CYS A 23 15.772 0.057 -8.774 1.00 74.32 H new ATOM 0 HB2 CYS A 23 17.407 2.175 -10.201 1.00 1.03 H new ATOM 0 HB3 CYS A 23 16.329 2.388 -8.836 1.00 1.03 H new ATOM 321 N LYS A 24 14.134 0.941 -10.473 1.00 34.42 N ATOM 322 CA LYS A 24 13.115 1.186 -11.487 1.00 65.44 C ATOM 323 C LYS A 24 13.512 2.353 -12.385 1.00 61.04 C ATOM 324 O LYS A 24 12.975 2.518 -13.481 1.00 70.23 O ATOM 325 CB LYS A 24 11.766 1.473 -10.826 1.00 33.20 C ATOM 326 CG LYS A 24 10.589 0.835 -11.543 1.00 72.43 C ATOM 327 CD LYS A 24 9.766 1.868 -12.294 1.00 1.30 C ATOM 328 CE LYS A 24 8.829 2.619 -11.361 1.00 12.33 C ATOM 329 NZ LYS A 24 7.441 2.680 -11.899 1.00 24.55 N ATOM 0 H LYS A 24 13.803 1.034 -9.513 1.00 34.42 H new ATOM 0 HA LYS A 24 13.027 0.290 -12.102 1.00 65.44 H new ATOM 0 HB2 LYS A 24 11.792 1.114 -9.797 1.00 33.20 H new ATOM 0 HB3 LYS A 24 11.614 2.551 -10.784 1.00 33.20 H new ATOM 0 HG2 LYS A 24 10.953 0.081 -12.241 1.00 72.43 H new ATOM 0 HG3 LYS A 24 9.956 0.321 -10.819 1.00 72.43 H new ATOM 0 HD2 LYS A 24 10.432 2.575 -12.789 1.00 1.30 H new ATOM 0 HD3 LYS A 24 9.186 1.375 -13.075 1.00 1.30 H new ATOM 0 HE2 LYS A 24 8.819 2.131 -10.386 1.00 12.33 H new ATOM 0 HE3 LYS A 24 9.204 3.631 -11.207 1.00 12.33 H new ATOM 0 HZ1 LYS A 24 6.833 3.200 -11.234 1.00 24.55 H new ATOM 0 HZ2 LYS A 24 7.446 3.168 -12.817 1.00 24.55 H new ATOM 0 HZ3 LYS A 24 7.073 1.715 -12.022 1.00 24.55 H new ATOM 343 N THR A 25 14.457 3.161 -11.915 1.00 42.21 N ATOM 344 CA THR A 25 14.926 4.313 -12.675 1.00 70.25 C ATOM 345 C THR A 25 13.774 4.999 -13.400 1.00 52.30 C ATOM 346 O THR A 25 13.669 6.226 -13.399 1.00 43.20 O ATOM 347 CB THR A 25 15.997 3.907 -13.706 1.00 53.40 C ATOM 348 OG1 THR A 25 16.597 5.077 -14.274 1.00 64.41 O ATOM 349 CG2 THR A 25 15.390 3.055 -14.810 1.00 53.44 C ATOM 0 H THR A 25 14.913 3.039 -11.011 1.00 42.21 H new ATOM 0 HA THR A 25 15.366 5.007 -11.959 1.00 70.25 H new ATOM 0 HB THR A 25 16.759 3.320 -13.194 1.00 53.40 H new ATOM 0 HG1 THR A 25 17.278 4.811 -14.927 1.00 64.41 H new ATOM 0 HG21 THR A 25 16.165 2.781 -15.526 1.00 53.44 H new ATOM 0 HG22 THR A 25 14.959 2.152 -14.378 1.00 53.44 H new ATOM 0 HG23 THR A 25 14.610 3.621 -15.319 1.00 53.44 H new TER 357 THR A 25