USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 213 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 Set 1.1: A 1 SER N :NH3+ 161:sc= 0.287 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot -89:sc= -4.28! USER MOD Single : A 1 SER OG : rot -15:sc= 0.451! USER MOD Single : A 4 GLN :FLIP amide:sc= -0.148 F(o=-0.91,f=-0.15) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0849 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.153 USER MOD Single : A 15 LYS NZ :NH3+ -136:sc= -1.02 (180deg=-3.43!) USER MOD Single : A 19 SER OG : rot -41:sc= 0.0634 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 116:sc= 1.27 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= -0.0194 (180deg=-0.338) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.066 7.314 1.020 1.00 0.00 N ATOM 2 CA SER A 1 -7.875 6.114 0.661 1.00 0.00 C ATOM 3 C SER A 1 -7.024 5.151 -0.166 1.00 0.00 C ATOM 4 O SER A 1 -6.391 5.541 -1.126 1.00 0.00 O ATOM 5 CB SER A 1 -9.097 6.543 -0.151 1.00 0.00 C ATOM 6 OG SER A 1 -8.743 6.619 -1.525 1.00 0.00 O ATOM 0 H1 SER A 1 -7.701 8.093 1.289 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.441 7.085 1.819 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.491 7.602 0.203 1.00 0.00 H new ATOM 0 HA SER A 1 -8.204 5.615 1.573 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.910 5.830 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.459 7.510 0.198 1.00 0.00 H new ATOM 0 HG SER A 1 -7.767 6.613 -1.612 1.00 0.00 H new ATOM 14 N PRO A 2 -7.049 3.912 0.243 1.00 0.00 N ATOM 15 CA PRO A 2 -6.309 2.833 -0.410 1.00 0.00 C ATOM 16 C PRO A 2 -6.922 2.415 -1.733 1.00 0.00 C ATOM 17 O PRO A 2 -8.108 2.534 -1.965 1.00 0.00 O ATOM 18 CB PRO A 2 -6.263 1.736 0.644 1.00 0.00 C ATOM 19 CG PRO A 2 -7.355 2.061 1.685 1.00 0.00 C ATOM 20 CD PRO A 2 -7.833 3.473 1.410 1.00 0.00 C ATOM 0 HA PRO A 2 -5.305 3.128 -0.715 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.440 0.760 0.192 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.281 1.696 1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.181 1.354 1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.958 1.980 2.697 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.902 3.495 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.663 4.123 2.268 1.00 0.00 H new ATOM 28 N CYS A 3 -6.074 1.987 -2.630 1.00 0.00 N ATOM 29 CA CYS A 3 -6.534 1.623 -3.986 1.00 0.00 C ATOM 30 C CYS A 3 -7.473 0.419 -3.966 1.00 0.00 C ATOM 31 O CYS A 3 -7.942 -0.016 -2.933 1.00 0.00 O ATOM 32 CB CYS A 3 -5.327 1.372 -4.903 1.00 0.00 C ATOM 33 SG CYS A 3 -4.136 0.206 -4.172 1.00 0.00 S ATOM 0 H CYS A 3 -5.073 1.876 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.107 2.461 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.675 0.981 -5.859 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.827 2.318 -5.109 1.00 0.00 H new ATOM 38 N GLN A 4 -7.782 -0.078 -5.128 1.00 0.00 N ATOM 39 CA GLN A 4 -8.742 -1.223 -5.247 1.00 0.00 C ATOM 40 C GLN A 4 -8.086 -2.554 -4.888 1.00 0.00 C ATOM 41 O GLN A 4 -8.662 -3.607 -5.072 1.00 0.00 O ATOM 42 CB GLN A 4 -9.238 -1.300 -6.683 1.00 0.00 C ATOM 43 CG GLN A 4 -8.042 -1.420 -7.628 1.00 0.00 C ATOM 44 CD GLN A 4 -8.276 -0.549 -8.864 1.00 0.00 C ATOM 45 OE1 GLN A 4 -9.498 -0.298 -9.249 1.00 0.00 O flip ATOM 46 NE2 GLN A 4 -7.338 -0.092 -9.485 1.00 0.00 N flip ATOM 0 H GLN A 4 -7.409 0.260 -6.015 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.563 -1.048 -4.552 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.900 -2.158 -6.805 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.820 -0.411 -6.926 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.130 -1.109 -7.118 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.902 -2.460 -7.924 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.383 -0.288 -9.184 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.505 0.488 -10.307 1.00 0.00 H new ATOM 55 N LYS A 5 -6.899 -2.524 -4.383 1.00 0.00 N ATOM 56 CA LYS A 5 -6.216 -3.796 -4.017 1.00 0.00 C ATOM 57 C LYS A 5 -5.633 -3.673 -2.614 1.00 0.00 C ATOM 58 O LYS A 5 -4.946 -4.551 -2.130 1.00 0.00 O ATOM 59 CB LYS A 5 -5.092 -4.065 -5.010 1.00 0.00 C ATOM 60 CG LYS A 5 -5.592 -5.023 -6.091 1.00 0.00 C ATOM 61 CD LYS A 5 -4.885 -4.725 -7.414 1.00 0.00 C ATOM 62 CE LYS A 5 -5.171 -5.851 -8.408 1.00 0.00 C ATOM 63 NZ LYS A 5 -4.172 -5.806 -9.512 1.00 0.00 N ATOM 0 H LYS A 5 -6.363 -1.675 -4.204 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.932 -4.617 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.759 -3.131 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.232 -4.495 -4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.404 -6.054 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.670 -4.918 -6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.230 -3.773 -7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.811 -4.632 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.127 -6.816 -7.903 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.179 -5.748 -8.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.367 -6.572 -10.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.235 -4.890 -10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.216 -5.925 -9.120 1.00 0.00 H new ATOM 77 N CYS A 6 -5.891 -2.578 -1.971 1.00 0.00 N ATOM 78 CA CYS A 6 -5.357 -2.352 -0.616 1.00 0.00 C ATOM 79 C CYS A 6 -6.461 -2.556 0.415 1.00 0.00 C ATOM 80 O CYS A 6 -6.203 -2.808 1.575 1.00 0.00 O ATOM 81 CB CYS A 6 -4.884 -0.913 -0.566 1.00 0.00 C ATOM 82 SG CYS A 6 -3.094 -0.881 -0.628 1.00 0.00 S ATOM 0 H CYS A 6 -6.462 -1.816 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.546 -3.046 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.299 -0.352 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.237 -0.433 0.347 1.00 0.00 H new ATOM 87 N THR A 7 -7.692 -2.431 0.006 1.00 0.00 N ATOM 88 CA THR A 7 -8.806 -2.601 0.978 1.00 0.00 C ATOM 89 C THR A 7 -8.615 -3.890 1.747 1.00 0.00 C ATOM 90 O THR A 7 -7.892 -3.937 2.723 1.00 0.00 O ATOM 91 CB THR A 7 -10.148 -2.614 0.241 1.00 0.00 C ATOM 92 OG1 THR A 7 -10.421 -1.315 -0.264 1.00 0.00 O ATOM 93 CG2 THR A 7 -11.259 -3.035 1.204 1.00 0.00 C ATOM 0 H THR A 7 -7.973 -2.220 -0.951 1.00 0.00 H new ATOM 0 HA THR A 7 -8.804 -1.766 1.679 1.00 0.00 H new ATOM 0 HB THR A 7 -10.102 -3.323 -0.586 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.279 -1.322 -0.738 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.213 -3.044 0.677 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.048 -4.033 1.589 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.309 -2.329 2.033 1.00 0.00 H new ATOM 101 N SER A 8 -9.218 -4.947 1.315 1.00 0.00 N ATOM 102 CA SER A 8 -9.014 -6.223 2.029 1.00 0.00 C ATOM 103 C SER A 8 -7.805 -6.896 1.399 1.00 0.00 C ATOM 104 O SER A 8 -7.707 -8.106 1.354 1.00 0.00 O ATOM 105 CB SER A 8 -10.247 -7.114 1.872 1.00 0.00 C ATOM 106 OG SER A 8 -10.955 -6.735 0.699 1.00 0.00 O ATOM 0 H SER A 8 -9.838 -4.985 0.506 1.00 0.00 H new ATOM 0 HA SER A 8 -8.855 -6.052 3.094 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.948 -8.160 1.808 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.892 -7.020 2.746 1.00 0.00 H new ATOM 0 HG SER A 8 -11.745 -7.306 0.595 1.00 0.00 H new ATOM 112 N GLY A 9 -6.881 -6.115 0.885 1.00 0.00 N ATOM 113 CA GLY A 9 -5.694 -6.744 0.237 1.00 0.00 C ATOM 114 C GLY A 9 -4.441 -5.867 0.353 1.00 0.00 C ATOM 115 O GLY A 9 -3.649 -5.806 -0.566 1.00 0.00 O ATOM 0 H GLY A 9 -6.899 -5.095 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.501 -7.713 0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.911 -6.928 -0.815 1.00 0.00 H new ATOM 119 N CYS A 10 -4.217 -5.210 1.462 1.00 0.00 N ATOM 120 CA CYS A 10 -2.973 -4.391 1.564 1.00 0.00 C ATOM 121 C CYS A 10 -1.781 -5.341 1.503 1.00 0.00 C ATOM 122 O CYS A 10 -1.539 -6.108 2.415 1.00 0.00 O ATOM 123 CB CYS A 10 -2.928 -3.614 2.879 1.00 0.00 C ATOM 124 SG CYS A 10 -1.518 -2.474 2.833 1.00 0.00 S ATOM 0 H CYS A 10 -4.824 -5.204 2.282 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.949 -3.671 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.856 -3.061 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.832 -4.300 3.720 1.00 0.00 H new ATOM 129 N LYS A 11 -1.052 -5.323 0.428 1.00 0.00 N ATOM 130 CA LYS A 11 0.103 -6.259 0.307 1.00 0.00 C ATOM 131 C LYS A 11 1.412 -5.590 0.747 1.00 0.00 C ATOM 132 O LYS A 11 2.427 -6.246 0.873 1.00 0.00 O ATOM 133 CB LYS A 11 0.231 -6.718 -1.147 1.00 0.00 C ATOM 134 CG LYS A 11 1.125 -7.959 -1.215 1.00 0.00 C ATOM 135 CD LYS A 11 0.253 -9.216 -1.281 1.00 0.00 C ATOM 136 CE LYS A 11 0.110 -9.663 -2.737 1.00 0.00 C ATOM 137 NZ LYS A 11 -1.317 -9.560 -3.153 1.00 0.00 N ATOM 0 H LYS A 11 -1.201 -4.706 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.079 -7.114 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.754 -6.944 -1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.654 -5.919 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.772 -7.906 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.775 -8.000 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.700 -10.013 -0.687 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.729 -9.013 -0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.733 -9.043 -3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.459 -10.690 -2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.413 -9.864 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.901 -10.170 -2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.635 -8.574 -3.061 1.00 0.00 H new ATOM 151 N CYS A 12 1.421 -4.302 0.966 1.00 0.00 N ATOM 152 CA CYS A 12 2.664 -3.637 1.369 1.00 0.00 C ATOM 153 C CYS A 12 2.916 -3.829 2.864 1.00 0.00 C ATOM 154 O CYS A 12 2.166 -3.357 3.696 1.00 0.00 O ATOM 155 CB CYS A 12 2.528 -2.152 1.081 1.00 0.00 C ATOM 156 SG CYS A 12 1.558 -1.869 -0.418 1.00 0.00 S ATOM 0 H CYS A 12 0.609 -3.691 0.879 1.00 0.00 H new ATOM 0 HA CYS A 12 3.498 -4.067 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.051 -1.656 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.517 -1.708 0.968 1.00 0.00 H new ATOM 161 N ALA A 13 3.987 -4.484 3.212 1.00 0.00 N ATOM 162 CA ALA A 13 4.311 -4.667 4.654 1.00 0.00 C ATOM 163 C ALA A 13 5.174 -3.482 5.085 1.00 0.00 C ATOM 164 O ALA A 13 5.247 -3.128 6.245 1.00 0.00 O ATOM 165 CB ALA A 13 5.083 -5.973 4.855 1.00 0.00 C ATOM 0 H ALA A 13 4.652 -4.901 2.561 1.00 0.00 H new ATOM 0 HA ALA A 13 3.399 -4.715 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.316 -6.099 5.912 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.475 -6.811 4.515 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.009 -5.940 4.281 1.00 0.00 H new ATOM 171 N THR A 14 5.815 -2.860 4.131 1.00 0.00 N ATOM 172 CA THR A 14 6.672 -1.680 4.418 1.00 0.00 C ATOM 173 C THR A 14 6.697 -0.803 3.167 1.00 0.00 C ATOM 174 O THR A 14 5.993 -1.061 2.211 1.00 0.00 O ATOM 175 CB THR A 14 8.094 -2.139 4.750 1.00 0.00 C ATOM 176 OG1 THR A 14 8.077 -3.516 5.098 1.00 0.00 O ATOM 177 CG2 THR A 14 8.639 -1.319 5.921 1.00 0.00 C ATOM 0 H THR A 14 5.778 -3.128 3.148 1.00 0.00 H new ATOM 0 HA THR A 14 6.277 -1.124 5.268 1.00 0.00 H new ATOM 0 HB THR A 14 8.735 -1.993 3.880 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.987 -3.811 5.309 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.651 -1.648 6.155 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.654 -0.263 5.650 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.000 -1.461 6.793 1.00 0.00 H new ATOM 185 N LYS A 15 7.499 0.221 3.149 1.00 0.00 N ATOM 186 CA LYS A 15 7.554 1.088 1.938 1.00 0.00 C ATOM 187 C LYS A 15 8.311 0.348 0.834 1.00 0.00 C ATOM 188 O LYS A 15 8.139 0.617 -0.338 1.00 0.00 O ATOM 189 CB LYS A 15 8.276 2.396 2.269 1.00 0.00 C ATOM 190 CG LYS A 15 7.533 3.123 3.390 1.00 0.00 C ATOM 191 CD LYS A 15 8.495 4.072 4.106 1.00 0.00 C ATOM 192 CE LYS A 15 8.684 5.337 3.267 1.00 0.00 C ATOM 193 NZ LYS A 15 9.622 5.053 2.143 1.00 0.00 N ATOM 0 H LYS A 15 8.116 0.496 3.913 1.00 0.00 H new ATOM 0 HA LYS A 15 6.542 1.317 1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.302 2.190 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.327 3.029 1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.691 3.682 2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.123 2.402 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.103 4.331 5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.455 3.581 4.265 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.724 5.674 2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.077 6.142 3.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.302 5.835 2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.135 4.169 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.084 4.957 1.258 1.00 0.00 H new ATOM 207 N GLU A 16 9.144 -0.588 1.200 1.00 0.00 N ATOM 208 CA GLU A 16 9.904 -1.350 0.171 1.00 0.00 C ATOM 209 C GLU A 16 8.916 -2.111 -0.716 1.00 0.00 C ATOM 210 O GLU A 16 9.151 -2.319 -1.890 1.00 0.00 O ATOM 211 CB GLU A 16 10.846 -2.341 0.861 1.00 0.00 C ATOM 212 CG GLU A 16 12.285 -2.076 0.413 1.00 0.00 C ATOM 213 CD GLU A 16 13.130 -1.669 1.622 1.00 0.00 C ATOM 214 OE1 GLU A 16 12.664 -0.851 2.398 1.00 0.00 O ATOM 215 OE2 GLU A 16 14.230 -2.182 1.751 1.00 0.00 O ATOM 0 H GLU A 16 9.330 -0.857 2.166 1.00 0.00 H new ATOM 0 HA GLU A 16 10.491 -0.663 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.767 -2.241 1.943 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.560 -3.363 0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 16 12.703 -2.969 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.303 -1.287 -0.339 1.00 0.00 H new ATOM 222 N GLU A 17 7.805 -2.520 -0.164 1.00 0.00 N ATOM 223 CA GLU A 17 6.793 -3.258 -0.972 1.00 0.00 C ATOM 224 C GLU A 17 5.727 -2.273 -1.449 1.00 0.00 C ATOM 225 O GLU A 17 5.064 -2.490 -2.444 1.00 0.00 O ATOM 226 CB GLU A 17 6.142 -4.343 -0.114 1.00 0.00 C ATOM 227 CG GLU A 17 7.194 -4.961 0.808 1.00 0.00 C ATOM 228 CD GLU A 17 8.130 -5.852 -0.012 1.00 0.00 C ATOM 229 OE1 GLU A 17 8.876 -5.314 -0.814 1.00 0.00 O ATOM 230 OE2 GLU A 17 8.085 -7.057 0.176 1.00 0.00 O ATOM 0 H GLU A 17 7.555 -2.374 0.814 1.00 0.00 H new ATOM 0 HA GLU A 17 7.276 -3.725 -1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.330 -3.917 0.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.704 -5.112 -0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.764 -4.176 1.305 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.710 -5.546 1.590 1.00 0.00 H new ATOM 237 N CYS A 18 5.565 -1.186 -0.745 1.00 0.00 N ATOM 238 CA CYS A 18 4.554 -0.170 -1.152 1.00 0.00 C ATOM 239 C CYS A 18 4.981 0.461 -2.464 1.00 0.00 C ATOM 240 O CYS A 18 4.183 0.935 -3.241 1.00 0.00 O ATOM 241 CB CYS A 18 4.507 0.936 -0.125 1.00 0.00 C ATOM 242 SG CYS A 18 3.066 1.978 -0.463 1.00 0.00 S ATOM 0 H CYS A 18 6.092 -0.957 0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 3.583 -0.657 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.444 0.517 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.421 1.529 -0.166 1.00 0.00 H new ATOM 247 N SER A 19 6.250 0.484 -2.694 1.00 0.00 N ATOM 248 CA SER A 19 6.775 1.095 -3.947 1.00 0.00 C ATOM 249 C SER A 19 6.426 0.192 -5.127 1.00 0.00 C ATOM 250 O SER A 19 6.713 0.497 -6.267 1.00 0.00 O ATOM 251 CB SER A 19 8.293 1.233 -3.845 1.00 0.00 C ATOM 252 OG SER A 19 8.747 2.170 -4.813 1.00 0.00 O ATOM 0 H SER A 19 6.960 0.105 -2.068 1.00 0.00 H new ATOM 0 HA SER A 19 6.330 2.079 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.573 1.562 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.769 0.266 -4.007 1.00 0.00 H new ATOM 0 HG SER A 19 8.261 2.034 -5.653 1.00 0.00 H new ATOM 258 N LYS A 20 5.828 -0.931 -4.854 1.00 0.00 N ATOM 259 CA LYS A 20 5.479 -1.873 -5.929 1.00 0.00 C ATOM 260 C LYS A 20 3.955 -2.037 -6.012 1.00 0.00 C ATOM 261 O LYS A 20 3.426 -2.464 -7.018 1.00 0.00 O ATOM 262 CB LYS A 20 6.135 -3.202 -5.577 1.00 0.00 C ATOM 263 CG LYS A 20 5.555 -4.315 -6.440 1.00 0.00 C ATOM 264 CD LYS A 20 6.086 -4.183 -7.870 1.00 0.00 C ATOM 265 CE LYS A 20 5.527 -5.315 -8.733 1.00 0.00 C ATOM 266 NZ LYS A 20 6.332 -6.549 -8.512 1.00 0.00 N ATOM 0 H LYS A 20 5.566 -1.233 -3.916 1.00 0.00 H new ATOM 0 HA LYS A 20 5.826 -1.511 -6.897 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.212 -3.137 -5.729 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.975 -3.428 -4.523 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.826 -5.287 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.466 -4.261 -6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.798 -3.218 -8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.175 -4.218 -7.868 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.483 -5.498 -8.480 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.555 -5.033 -9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.953 -7.320 -9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.322 -6.369 -8.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.283 -6.820 -7.509 1.00 0.00 H new ATOM 280 N THR A 21 3.247 -1.711 -4.963 1.00 0.00 N ATOM 281 CA THR A 21 1.761 -1.861 -4.992 1.00 0.00 C ATOM 282 C THR A 21 1.110 -0.506 -5.215 1.00 0.00 C ATOM 283 O THR A 21 0.041 -0.384 -5.782 1.00 0.00 O ATOM 284 CB THR A 21 1.285 -2.438 -3.658 1.00 0.00 C ATOM 285 OG1 THR A 21 2.395 -2.981 -2.957 1.00 0.00 O ATOM 286 CG2 THR A 21 0.250 -3.533 -3.909 1.00 0.00 C ATOM 0 H THR A 21 3.631 -1.349 -4.090 1.00 0.00 H new ATOM 0 HA THR A 21 1.483 -2.532 -5.805 1.00 0.00 H new ATOM 0 HB THR A 21 0.830 -1.647 -3.062 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.535 -2.479 -2.127 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.086 -3.941 -2.956 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.601 -3.113 -4.445 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.698 -4.327 -4.506 1.00 0.00 H new ATOM 294 N CYS A 22 1.765 0.499 -4.766 1.00 0.00 N ATOM 295 CA CYS A 22 1.247 1.891 -4.915 1.00 0.00 C ATOM 296 C CYS A 22 2.431 2.848 -4.994 1.00 0.00 C ATOM 297 O CYS A 22 3.570 2.442 -5.099 1.00 0.00 O ATOM 298 CB CYS A 22 0.377 2.287 -3.707 1.00 0.00 C ATOM 299 SG CYS A 22 -0.194 0.814 -2.822 1.00 0.00 S ATOM 0 H CYS A 22 2.663 0.429 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 22 0.640 1.943 -5.819 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.950 2.924 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.480 2.870 -4.045 1.00 0.00 H new ATOM 304 N THR A 23 2.168 4.118 -4.924 1.00 0.00 N ATOM 305 CA THR A 23 3.272 5.113 -4.974 1.00 0.00 C ATOM 306 C THR A 23 3.362 5.829 -3.630 1.00 0.00 C ATOM 307 O THR A 23 4.285 6.572 -3.362 1.00 0.00 O ATOM 308 CB THR A 23 2.981 6.131 -6.068 1.00 0.00 C ATOM 309 OG1 THR A 23 2.424 5.468 -7.195 1.00 0.00 O ATOM 310 CG2 THR A 23 4.275 6.836 -6.474 1.00 0.00 C ATOM 0 H THR A 23 1.232 4.514 -4.834 1.00 0.00 H new ATOM 0 HA THR A 23 4.214 4.608 -5.185 1.00 0.00 H new ATOM 0 HB THR A 23 2.272 6.870 -5.695 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.235 6.123 -7.899 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.063 7.564 -7.257 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.698 7.347 -5.609 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.989 6.101 -6.846 1.00 0.00 H new ATOM 318 N LYS A 24 2.396 5.611 -2.796 1.00 0.00 N ATOM 319 CA LYS A 24 2.381 6.271 -1.461 1.00 0.00 C ATOM 320 C LYS A 24 1.612 5.401 -0.455 1.00 0.00 C ATOM 321 O LYS A 24 0.999 4.420 -0.827 1.00 0.00 O ATOM 322 CB LYS A 24 1.677 7.623 -1.592 1.00 0.00 C ATOM 323 CG LYS A 24 2.714 8.747 -1.605 1.00 0.00 C ATOM 324 CD LYS A 24 2.337 9.767 -2.681 1.00 0.00 C ATOM 325 CE LYS A 24 3.473 10.775 -2.856 1.00 0.00 C ATOM 326 NZ LYS A 24 3.058 11.821 -3.833 1.00 0.00 N ATOM 0 H LYS A 24 1.603 4.996 -2.980 1.00 0.00 H new ATOM 0 HA LYS A 24 3.404 6.406 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.087 7.649 -2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.984 7.765 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.757 9.230 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.706 8.341 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.140 9.258 -3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.419 10.284 -2.400 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.719 11.233 -1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.372 10.269 -3.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.829 12.508 -3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.844 11.376 -4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.211 12.310 -3.479 1.00 0.00 H new ATOM 340 N PRO A 25 1.656 5.805 0.793 1.00 0.00 N ATOM 341 CA PRO A 25 0.956 5.108 1.891 1.00 0.00 C ATOM 342 C PRO A 25 -0.528 5.370 1.818 1.00 0.00 C ATOM 343 O PRO A 25 -1.036 6.350 2.326 1.00 0.00 O ATOM 344 CB PRO A 25 1.576 5.705 3.157 1.00 0.00 C ATOM 345 CG PRO A 25 2.172 7.071 2.746 1.00 0.00 C ATOM 346 CD PRO A 25 2.406 7.006 1.226 1.00 0.00 C ATOM 0 HA PRO A 25 1.066 4.024 1.854 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.825 5.828 3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.348 5.049 3.558 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.491 7.883 2.999 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.106 7.262 3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.041 7.904 0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.467 6.920 0.990 1.00 0.00 H new ATOM 354 N CYS A 26 -1.219 4.462 1.199 1.00 0.00 N ATOM 355 CA CYS A 26 -2.683 4.566 1.091 1.00 0.00 C ATOM 356 C CYS A 26 -3.224 4.733 2.513 1.00 0.00 C ATOM 357 O CYS A 26 -2.491 5.052 3.427 1.00 0.00 O ATOM 358 CB CYS A 26 -3.207 3.259 0.489 1.00 0.00 C ATOM 359 SG CYS A 26 -3.076 3.298 -1.326 1.00 0.00 S ATOM 0 H CYS A 26 -0.816 3.636 0.756 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.990 5.404 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.639 2.416 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.246 3.107 0.782 1.00 0.00 H new ATOM 364 N SER A 27 -4.473 4.491 2.746 1.00 0.00 N ATOM 365 CA SER A 27 -4.966 4.627 4.140 1.00 0.00 C ATOM 366 C SER A 27 -4.641 3.348 4.919 1.00 0.00 C ATOM 367 O SER A 27 -5.294 3.038 5.895 1.00 0.00 O ATOM 368 CB SER A 27 -6.476 4.853 4.141 1.00 0.00 C ATOM 369 OG SER A 27 -6.809 5.773 3.111 1.00 0.00 O ATOM 0 H SER A 27 -5.165 4.210 2.051 1.00 0.00 H new ATOM 0 HA SER A 27 -4.478 5.480 4.611 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.998 3.909 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.798 5.239 5.108 1.00 0.00 H new ATOM 0 HG SER A 27 -6.767 6.687 3.462 1.00 0.00 H new ATOM 375 N CYS A 28 -3.657 2.580 4.500 1.00 0.00 N ATOM 376 CA CYS A 28 -3.369 1.320 5.258 1.00 0.00 C ATOM 377 C CYS A 28 -1.888 0.946 5.205 1.00 0.00 C ATOM 378 O CYS A 28 -1.384 0.309 6.109 1.00 0.00 O ATOM 379 CB CYS A 28 -4.172 0.178 4.653 1.00 0.00 C ATOM 380 SG CYS A 28 -4.305 0.439 2.874 1.00 0.00 S ATOM 0 H CYS A 28 -3.060 2.764 3.693 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.645 1.491 6.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.686 -0.776 4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.164 0.134 5.103 1.00 0.00 H new ATOM 385 N CYS A 29 -1.177 1.312 4.173 1.00 0.00 N ATOM 386 CA CYS A 29 0.239 0.954 4.114 1.00 0.00 C ATOM 387 C CYS A 29 0.942 1.625 5.327 1.00 0.00 C ATOM 388 O CYS A 29 0.290 1.862 6.324 1.00 0.00 O ATOM 389 CB CYS A 29 0.791 1.446 2.789 1.00 0.00 C ATOM 390 SG CYS A 29 -0.394 1.331 1.409 1.00 0.00 S ATOM 0 H CYS A 29 -1.529 1.843 3.376 1.00 0.00 H new ATOM 0 HA CYS A 29 0.403 -0.122 4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.105 2.484 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.681 0.868 2.540 1.00 0.00 H new ATOM 395 N PRO A 30 2.232 1.925 5.255 1.00 0.00 N ATOM 396 CA PRO A 30 2.930 2.557 6.396 1.00 0.00 C ATOM 397 C PRO A 30 2.481 4.011 6.572 1.00 0.00 C ATOM 398 O PRO A 30 2.187 4.703 5.618 1.00 0.00 O ATOM 399 CB PRO A 30 4.408 2.481 6.006 1.00 0.00 C ATOM 400 CG PRO A 30 4.430 2.335 4.472 1.00 0.00 C ATOM 401 CD PRO A 30 3.112 1.691 4.084 1.00 0.00 C ATOM 0 HA PRO A 30 2.721 2.065 7.346 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.942 3.377 6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.896 1.633 6.487 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.544 3.306 3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.272 1.720 4.152 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.700 2.141 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.233 0.626 3.884 1.00 0.00 H new ATOM 409 N LYS A 31 2.428 4.477 7.791 1.00 0.00 N ATOM 410 CA LYS A 31 1.999 5.882 8.038 1.00 0.00 C ATOM 411 C LYS A 31 3.071 6.606 8.855 1.00 0.00 C ATOM 412 O LYS A 31 3.631 5.984 9.743 1.00 0.00 O ATOM 413 CB LYS A 31 0.681 5.883 8.814 1.00 0.00 C ATOM 414 CG LYS A 31 0.175 7.319 8.959 1.00 0.00 C ATOM 415 CD LYS A 31 -1.035 7.341 9.893 1.00 0.00 C ATOM 416 CE LYS A 31 -1.174 8.731 10.516 1.00 0.00 C ATOM 417 NZ LYS A 31 -0.114 8.921 11.546 1.00 0.00 N ATOM 418 OXT LYS A 31 3.315 7.769 8.578 1.00 0.00 O ATOM 0 H LYS A 31 2.664 3.943 8.627 1.00 0.00 H new ATOM 0 HA LYS A 31 1.861 6.393 7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.060 5.276 8.294 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.826 5.436 9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.966 7.956 9.355 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.098 7.720 7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.939 7.087 9.340 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.918 6.591 10.675 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.089 9.497 9.745 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.160 8.842 10.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.422 9.639 12.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.056 8.021 12.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.764 9.236 11.086 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 0.973 0.575 -0.588 1.00 0.00 CD HETATM 434 CD CD A 102 -2.248 -0.363 1.671 1.00 0.00 CD HETATM 435 CD CD A 106 -2.633 0.976 -2.251 1.00 0.00 CD