USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 12 HIS : no HD1:sc= -5.54! C(o=-5.7!,f=-3!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 169:sc= -0.172 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -141:sc= 0.0705 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -8.01! C(o=-8!,f=-23!) USER MOD Single : A 6 ASN : amide:sc= 0.00112 K(o=0.0011,f=-2.2!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -156:sc= -4.82! (180deg=-5.88!) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= 0.805 (180deg=-0.412) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.805 6.376 -8.525 1.00 0.00 N ATOM 2 CA ALA A 1 6.456 5.100 -9.174 1.00 0.00 C ATOM 3 C ALA A 1 5.158 4.559 -8.587 1.00 0.00 C ATOM 4 O ALA A 1 4.289 5.330 -8.165 1.00 0.00 O ATOM 5 CB ALA A 1 7.602 4.112 -9.010 1.00 0.00 C ATOM 0 H1 ALA A 1 7.191 7.032 -9.234 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.954 6.791 -8.096 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.517 6.206 -7.787 1.00 0.00 H new ATOM 0 HA ALA A 1 6.298 5.258 -10.241 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.341 3.169 -9.491 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.502 4.518 -9.472 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.785 3.940 -7.949 1.00 0.00 H new ATOM 13 N LEU A 2 4.907 3.275 -8.829 1.00 0.00 N ATOM 14 CA LEU A 2 3.607 2.679 -8.600 1.00 0.00 C ATOM 15 C LEU A 2 3.745 1.463 -7.655 1.00 0.00 C ATOM 16 O LEU A 2 4.696 1.460 -6.844 1.00 0.00 O ATOM 17 CB LEU A 2 2.965 2.364 -9.953 1.00 0.00 C ATOM 18 CG LEU A 2 3.157 3.372 -11.075 1.00 0.00 C ATOM 19 CD1 LEU A 2 2.166 3.050 -12.194 1.00 0.00 C ATOM 20 CD2 LEU A 2 2.948 4.802 -10.602 1.00 0.00 C ATOM 0 H LEU A 2 5.604 2.624 -9.190 1.00 0.00 H new ATOM 0 HA LEU A 2 2.934 3.368 -8.089 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.353 1.404 -10.294 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.894 2.237 -9.795 1.00 0.00 H new ATOM 0 HG LEU A 2 4.184 3.297 -11.432 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.291 3.765 -13.007 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.351 2.042 -12.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.148 3.113 -11.808 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.095 5.487 -11.437 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.935 4.913 -10.216 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.664 5.033 -9.813 1.00 0.00 H new ATOM 32 N CYS A 3 2.613 0.841 -7.366 1.00 0.00 N ATOM 33 CA CYS A 3 2.302 0.303 -6.029 1.00 0.00 C ATOM 34 C CYS A 3 3.348 -0.709 -5.585 1.00 0.00 C ATOM 35 O CYS A 3 3.161 -1.921 -5.771 1.00 0.00 O ATOM 36 CB CYS A 3 0.889 -0.275 -6.074 1.00 0.00 C ATOM 37 SG CYS A 3 -0.439 0.975 -6.255 1.00 0.00 S ATOM 0 H CYS A 3 1.872 0.689 -8.050 1.00 0.00 H new ATOM 0 HA CYS A 3 2.333 1.093 -5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.824 -0.978 -6.904 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.713 -0.843 -5.161 1.00 0.00 H new ATOM 42 N ASN A 4 4.210 -0.267 -4.675 1.00 0.00 N ATOM 43 CA ASN A 4 4.877 -1.179 -3.726 1.00 0.00 C ATOM 44 C ASN A 4 3.872 -1.554 -2.631 1.00 0.00 C ATOM 45 O ASN A 4 4.020 -1.085 -1.486 1.00 0.00 O ATOM 46 CB ASN A 4 6.132 -0.478 -3.186 1.00 0.00 C ATOM 47 CG ASN A 4 7.336 -1.390 -3.131 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.163 -2.601 -2.843 1.00 0.00 O ATOM 49 ND2 ASN A 4 8.391 -1.007 -3.863 1.00 0.00 N ATOM 0 H ASN A 4 4.469 0.714 -4.567 1.00 0.00 H new ATOM 0 HA ASN A 4 5.201 -2.106 -4.198 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.362 0.381 -3.816 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.927 -0.095 -2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.063 -1.701 -4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.523 -0.022 -4.091 1.00 0.00 H new ATOM 56 N CYS A 5 3.194 -2.685 -2.845 1.00 0.00 N ATOM 57 CA CYS A 5 2.669 -3.469 -1.708 1.00 0.00 C ATOM 58 C CYS A 5 3.814 -4.186 -0.997 1.00 0.00 C ATOM 59 O CYS A 5 3.634 -4.531 0.202 1.00 0.00 O ATOM 60 CB CYS A 5 1.448 -4.212 -2.016 1.00 0.00 C ATOM 61 SG CYS A 5 0.710 -5.257 -0.669 1.00 0.00 S ATOM 0 H CYS A 5 2.996 -3.076 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 5 2.267 -2.804 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.692 -3.496 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.656 -4.860 -2.868 1.00 0.00 H new ATOM 66 N ASN A 6 5.033 -3.748 -1.368 1.00 0.00 N ATOM 67 CA ASN A 6 6.222 -4.292 -0.713 1.00 0.00 C ATOM 68 C ASN A 6 7.070 -3.192 -0.110 1.00 0.00 C ATOM 69 O ASN A 6 7.879 -3.479 0.800 1.00 0.00 O ATOM 70 CB ASN A 6 6.925 -5.253 -1.670 1.00 0.00 C ATOM 71 CG ASN A 6 7.651 -6.386 -0.981 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.894 -6.450 -1.009 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.897 -7.430 -0.617 1.00 0.00 N ATOM 0 H ASN A 6 5.211 -3.048 -2.088 1.00 0.00 H new ATOM 0 HA ASN A 6 5.956 -4.895 0.155 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.188 -5.671 -2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.638 -4.692 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.339 -8.310 -0.352 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.881 -7.345 -0.604 1.00 0.00 H new ATOM 80 N ARG A 7 6.648 -1.952 -0.303 1.00 0.00 N ATOM 81 CA ARG A 7 7.014 -0.861 0.637 1.00 0.00 C ATOM 82 C ARG A 7 5.733 -0.471 1.393 1.00 0.00 C ATOM 83 O ARG A 7 4.648 -0.965 1.021 1.00 0.00 O ATOM 84 CB ARG A 7 7.576 0.316 -0.147 1.00 0.00 C ATOM 85 CG ARG A 7 9.020 0.676 0.158 1.00 0.00 C ATOM 86 CD ARG A 7 9.931 -0.502 0.084 1.00 0.00 C ATOM 87 NE ARG A 7 9.600 -1.412 -1.001 1.00 0.00 N ATOM 88 CZ ARG A 7 9.901 -2.718 -0.980 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.378 -3.305 0.114 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.535 -3.474 -2.018 1.00 0.00 N ATOM 0 H ARG A 7 6.060 -1.661 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 7 7.780 -1.177 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.492 0.094 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.953 1.189 0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.358 1.437 -0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.079 1.115 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.956 -0.154 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.892 -1.044 1.029 1.00 0.00 H new ATOM 0 HE ARG A 7 9.116 -1.038 -1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.523 -2.759 0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.599 -4.301 0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.038 -3.055 -2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.753 -4.470 -2.025 1.00 0.00 H new ATOM 104 N ILE A 8 5.965 -0.263 2.713 1.00 0.00 N ATOM 105 CA ILE A 8 4.879 -0.263 3.674 1.00 0.00 C ATOM 106 C ILE A 8 4.823 1.076 4.423 1.00 0.00 C ATOM 107 O ILE A 8 3.992 1.227 5.331 1.00 0.00 O ATOM 108 CB ILE A 8 4.930 -1.494 4.635 1.00 0.00 C ATOM 109 CG1 ILE A 8 3.510 -1.725 5.240 1.00 0.00 C ATOM 110 CG2 ILE A 8 5.454 -2.778 3.946 1.00 0.00 C ATOM 111 CD1 ILE A 8 3.354 -1.267 6.706 1.00 0.00 C ATOM 0 H ILE A 8 6.888 -0.097 3.114 1.00 0.00 H new ATOM 0 HA ILE A 8 3.945 -0.369 3.122 1.00 0.00 H new ATOM 0 HB ILE A 8 5.643 -1.271 5.429 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.778 -1.197 4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.271 -2.787 5.177 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.466 -3.597 4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.801 -3.036 3.112 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.464 -2.606 3.575 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.337 -1.466 7.043 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.058 -1.813 7.335 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.557 -0.199 6.777 1.00 0.00 H new ATOM 123 N ILE A 9 5.343 2.117 3.772 1.00 0.00 N ATOM 124 CA ILE A 9 4.710 3.460 3.862 1.00 0.00 C ATOM 125 C ILE A 9 4.016 3.736 2.530 1.00 0.00 C ATOM 126 O ILE A 9 4.601 4.324 1.616 1.00 0.00 O ATOM 127 CB ILE A 9 5.739 4.531 4.288 1.00 0.00 C ATOM 128 CG1 ILE A 9 7.134 4.252 3.659 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.288 5.991 4.034 1.00 0.00 C ATOM 130 CD1 ILE A 9 7.305 4.741 2.203 1.00 0.00 C ATOM 0 H ILE A 9 6.178 2.074 3.188 1.00 0.00 H new ATOM 0 HA ILE A 9 3.952 3.495 4.644 1.00 0.00 H new ATOM 0 HB ILE A 9 5.816 4.441 5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.896 4.727 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.321 3.179 3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.070 6.676 4.362 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.103 6.135 2.969 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.373 6.191 4.591 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.309 4.501 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.572 4.248 1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.155 5.820 2.162 1.00 0.00 H new ATOM 142 N ILE A 10 2.977 2.932 2.285 1.00 0.00 N ATOM 143 CA ILE A 10 2.342 2.839 0.975 1.00 0.00 C ATOM 144 C ILE A 10 1.889 4.189 0.496 1.00 0.00 C ATOM 145 O ILE A 10 1.641 5.149 1.227 1.00 0.00 O ATOM 146 CB ILE A 10 1.703 1.496 0.732 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.423 0.804 1.112 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.977 0.908 -0.716 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.563 -0.721 1.464 1.00 0.00 C ATOM 0 H ILE A 10 2.556 2.329 2.992 1.00 0.00 H new ATOM 0 HA ILE A 10 2.958 2.688 0.088 1.00 0.00 H new ATOM 0 HB ILE A 10 2.195 1.379 1.697 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.009 1.320 1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.284 0.907 0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.485 -0.060 -0.815 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.584 1.593 -1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.050 0.786 -0.862 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.415 -1.126 1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.961 -1.258 0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.241 -0.838 2.310 1.00 0.00 H new ATOM 161 N PRO A 11 2.047 4.425 -0.856 1.00 0.00 N ATOM 162 CA PRO A 11 1.097 5.362 -1.492 1.00 0.00 C ATOM 163 C PRO A 11 -0.340 4.774 -1.322 1.00 0.00 C ATOM 164 O PRO A 11 -0.436 3.627 -0.839 1.00 0.00 O ATOM 165 CB PRO A 11 1.637 5.192 -2.955 1.00 0.00 C ATOM 166 CG PRO A 11 3.026 4.626 -2.829 1.00 0.00 C ATOM 167 CD PRO A 11 2.693 3.530 -1.770 1.00 0.00 C ATOM 0 HA PRO A 11 1.036 6.389 -1.131 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.996 4.525 -3.531 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.653 6.149 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.409 4.217 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.756 5.355 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.040 2.743 -2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.574 3.042 -1.354 1.00 0.00 H new ATOM 175 N HIS A 12 -1.342 5.630 -1.265 1.00 0.00 N ATOM 176 CA HIS A 12 -2.403 5.425 -0.191 1.00 0.00 C ATOM 177 C HIS A 12 -3.712 5.018 -0.838 1.00 0.00 C ATOM 178 O HIS A 12 -4.350 4.028 -0.309 1.00 0.00 O ATOM 179 CB HIS A 12 -2.351 6.544 0.780 1.00 0.00 C ATOM 180 CG HIS A 12 -3.642 7.140 1.281 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.686 7.446 0.431 1.00 0.00 N ATOM 182 CD2 HIS A 12 -3.779 8.018 2.328 1.00 0.00 C ATOM 183 CE1 HIS A 12 -5.536 8.241 1.058 1.00 0.00 C ATOM 184 NE2 HIS A 12 -5.035 8.553 2.232 1.00 0.00 N ATOM 0 H HIS A 12 -1.478 6.431 -1.882 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.222 4.573 0.464 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.789 6.200 1.648 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.773 7.348 0.324 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.039 8.243 3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.486 8.578 0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.504 9.102 2.952 1.00 0.00 H new ATOM 193 N MET A 13 -3.689 5.043 -2.189 1.00 0.00 N ATOM 194 CA MET A 13 -4.388 4.101 -3.049 1.00 0.00 C ATOM 195 C MET A 13 -3.709 2.729 -2.996 1.00 0.00 C ATOM 196 O MET A 13 -4.316 1.702 -2.664 1.00 0.00 O ATOM 197 CB MET A 13 -4.536 4.615 -4.472 1.00 0.00 C ATOM 198 CG MET A 13 -4.621 6.105 -4.588 1.00 0.00 C ATOM 199 SD MET A 13 -6.292 6.646 -4.088 1.00 0.00 S ATOM 200 CE MET A 13 -6.084 8.434 -4.201 1.00 0.00 C ATOM 0 H MET A 13 -3.165 5.744 -2.712 1.00 0.00 H new ATOM 0 HA MET A 13 -5.403 3.990 -2.668 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.688 4.265 -5.061 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.432 4.177 -4.912 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.868 6.575 -3.956 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.416 6.415 -5.613 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.017 8.927 -3.927 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.293 8.752 -3.522 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.817 8.705 -5.222 1.00 0.00 H new ATOM 210 N CYS A 14 -2.392 2.747 -3.066 1.00 0.00 N ATOM 211 CA CYS A 14 -1.549 1.571 -2.918 1.00 0.00 C ATOM 212 C CYS A 14 -1.791 0.907 -1.585 1.00 0.00 C ATOM 213 O CYS A 14 -1.987 -0.315 -1.479 1.00 0.00 O ATOM 214 CB CYS A 14 -0.103 1.961 -3.281 1.00 0.00 C ATOM 215 SG CYS A 14 0.001 2.523 -5.039 1.00 0.00 S ATOM 0 H CYS A 14 -1.862 3.603 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.803 0.775 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.242 2.756 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.558 1.108 -3.127 1.00 0.00 H new ATOM 220 N TRP A 15 -2.276 1.753 -0.626 1.00 0.00 N ATOM 221 CA TRP A 15 -2.474 1.295 0.751 1.00 0.00 C ATOM 222 C TRP A 15 -3.789 0.388 0.706 1.00 0.00 C ATOM 223 O TRP A 15 -3.722 -0.792 0.867 1.00 0.00 O ATOM 224 CB TRP A 15 -2.799 2.300 1.758 1.00 0.00 C ATOM 225 CG TRP A 15 -1.928 3.308 2.382 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.614 3.629 2.049 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.382 4.448 3.159 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.144 4.527 3.000 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.215 5.050 3.673 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.630 4.893 3.580 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.283 6.273 4.376 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.681 5.937 4.485 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.534 6.636 4.853 1.00 0.00 C ATOM 0 H TRP A 15 -2.526 2.728 -0.792 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.525 0.843 1.041 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.620 2.872 1.325 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.211 1.733 2.593 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.060 3.248 1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.835 4.758 3.168 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.536 4.435 3.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.411 6.890 4.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.631 6.217 4.916 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.620 7.478 5.524 1.00 0.00 H new ATOM 244 N LYS A 16 -4.845 1.105 0.320 1.00 0.00 N ATOM 245 CA LYS A 16 -6.137 0.498 0.403 1.00 0.00 C ATOM 246 C LYS A 16 -6.228 -0.758 -0.490 1.00 0.00 C ATOM 247 O LYS A 16 -6.198 -1.802 0.317 1.00 0.00 O ATOM 248 CB LYS A 16 -7.293 1.411 0.155 1.00 0.00 C ATOM 249 CG LYS A 16 -7.372 2.678 1.012 1.00 0.00 C ATOM 250 CD LYS A 16 -7.707 3.928 0.215 1.00 0.00 C ATOM 251 CE LYS A 16 -7.656 5.190 0.976 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.862 6.367 0.121 1.00 0.00 N ATOM 0 H LYS A 16 -4.820 2.061 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.229 0.208 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.270 1.711 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.212 0.843 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.126 2.537 1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.418 2.824 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.016 4.000 -0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.707 3.815 -0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.418 5.172 1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.691 5.271 1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.004 7.208 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.028 6.507 -0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.701 6.220 -0.476 1.00 0.00 H new ATOM 266 N LYS A 17 -5.096 -0.882 -1.334 1.00 0.00 N ATOM 267 CA LYS A 17 -5.261 -2.026 -2.258 1.00 0.00 C ATOM 268 C LYS A 17 -4.073 -3.003 -2.357 1.00 0.00 C ATOM 269 O LYS A 17 -4.387 -4.231 -2.553 1.00 0.00 O ATOM 270 CB LYS A 17 -5.498 -1.440 -3.607 1.00 0.00 C ATOM 271 CG LYS A 17 -6.518 -1.967 -4.548 1.00 0.00 C ATOM 272 CD LYS A 17 -7.327 -0.871 -5.260 1.00 0.00 C ATOM 273 CE LYS A 17 -8.026 0.064 -4.371 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.233 1.385 -4.986 1.00 0.00 N ATOM 0 H LYS A 17 -4.248 -0.317 -1.374 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.080 -2.629 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.736 -0.388 -3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.544 -1.476 -4.132 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.023 -2.586 -5.297 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.203 -2.615 -4.002 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.653 -0.303 -5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.061 -1.347 -5.910 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.992 -0.358 -4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.453 0.182 -3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.730 2.006 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.312 1.804 -5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.803 1.280 -5.850 1.00 0.00 H new ATOM 288 N CYS A 18 -3.032 -2.732 -1.636 1.00 0.00 N ATOM 289 CA CYS A 18 -2.270 -3.686 -0.815 1.00 0.00 C ATOM 290 C CYS A 18 -3.243 -4.450 0.089 1.00 0.00 C ATOM 291 O CYS A 18 -3.365 -5.672 0.015 1.00 0.00 O ATOM 292 CB CYS A 18 -1.234 -2.876 -0.038 1.00 0.00 C ATOM 293 SG CYS A 18 0.021 -3.942 0.745 1.00 0.00 S ATOM 0 H CYS A 18 -2.649 -1.788 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.747 -4.435 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.743 -2.174 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.736 -2.285 0.728 1.00 0.00 H new ATOM 298 N GLY A 19 -4.347 -3.708 0.444 1.00 0.00 N ATOM 299 CA GLY A 19 -5.350 -4.234 1.341 1.00 0.00 C ATOM 300 C GLY A 19 -5.063 -3.740 2.809 1.00 0.00 C ATOM 301 O GLY A 19 -4.840 -4.482 3.718 1.00 0.00 O ATOM 0 H GLY A 19 -4.532 -2.762 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.341 -3.908 1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.347 -5.323 1.307 1.00 0.00 H new ATOM 305 N LYS A 20 -4.748 -2.384 2.882 1.00 0.00 N ATOM 306 CA LYS A 20 -3.513 -1.989 3.523 1.00 0.00 C ATOM 307 C LYS A 20 -3.246 -0.568 3.837 1.00 0.00 C ATOM 308 O LYS A 20 -3.675 -0.093 4.955 1.00 0.00 O ATOM 309 CB LYS A 20 -2.353 -2.674 2.738 1.00 0.00 C ATOM 310 CG LYS A 20 -2.053 -4.051 3.339 1.00 0.00 C ATOM 311 CD LYS A 20 -0.663 -4.047 4.015 1.00 0.00 C ATOM 312 CE LYS A 20 -0.733 -3.787 5.463 1.00 0.00 C ATOM 313 NZ LYS A 20 -1.730 -2.761 5.801 1.00 0.00 N ATOM 0 H LYS A 20 -5.321 -1.623 2.517 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.612 -2.336 4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.626 -2.778 1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.460 -2.050 2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.820 -4.312 4.069 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.084 -4.811 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.179 -5.009 3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.037 -3.289 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.977 -4.713 5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.247 -3.469 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.482 -2.323 6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.744 -2.033 5.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.670 -3.201 5.873 1.00 0.00 H new ATOM 327 N LYS A 21 -2.071 -0.004 3.420 1.00 0.00 N ATOM 328 CA LYS A 21 -1.144 0.775 4.140 1.00 0.00 C ATOM 329 C LYS A 21 -0.195 -0.121 5.029 1.00 0.00 C ATOM 330 O LYS A 21 -0.566 -0.442 6.167 1.00 0.00 O ATOM 331 CB LYS A 21 -1.692 1.857 5.058 1.00 0.00 C ATOM 332 CG LYS A 21 -0.626 2.798 5.629 1.00 0.00 C ATOM 333 CD LYS A 21 -1.184 3.868 6.544 1.00 0.00 C ATOM 334 CE LYS A 21 -0.169 4.650 7.275 1.00 0.00 C ATOM 335 NZ LYS A 21 -0.212 6.080 6.958 1.00 0.00 N ATOM 0 H LYS A 21 -1.763 -0.128 2.456 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.626 1.283 3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.424 2.448 4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.221 1.382 5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.108 2.209 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.098 3.277 4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.791 4.552 5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.849 3.396 7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.317 4.516 8.347 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.821 4.261 7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.741 6.408 6.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.858 6.239 6.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.550 6.609 7.787 1.00 0.00 H new HETATM 349 N NH2 A 22 1.091 0.194 4.790 1.00 0.00 N TER 352 NH2 A 22