USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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= -5.5! C(o=-5.5!,f=-4.3!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -162:sc= -0.135 (180deg=-0.648) USER MOD Single : A 4 ASN : amide:sc= -3.86! K(o=-3.9!,f=-2.7) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-2.4!) 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+ -154:sc= -2.55! (180deg=-4.4!) USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= 1.97 (180deg=1.21) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.140 4.058 -9.266 1.00 0.00 N ATOM 2 CA ALA A 1 8.427 5.004 -8.388 1.00 0.00 C ATOM 3 C ALA A 1 6.922 4.848 -8.576 1.00 0.00 C ATOM 4 O ALA A 1 6.306 5.551 -9.379 1.00 0.00 O ATOM 5 CB ALA A 1 8.895 6.419 -8.668 1.00 0.00 C ATOM 0 H1 ALA A 1 10.118 3.943 -8.931 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.658 3.137 -9.248 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.148 4.426 -10.239 1.00 0.00 H new ATOM 0 HA ALA A 1 8.652 4.785 -7.344 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.365 7.113 -8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.966 6.492 -8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.691 6.670 -9.709 1.00 0.00 H new ATOM 13 N LEU A 2 6.412 3.726 -8.079 1.00 0.00 N ATOM 14 CA LEU A 2 5.038 3.315 -8.335 1.00 0.00 C ATOM 15 C LEU A 2 4.648 2.229 -7.320 1.00 0.00 C ATOM 16 O LEU A 2 5.373 2.042 -6.329 1.00 0.00 O ATOM 17 CB LEU A 2 4.920 2.888 -9.798 1.00 0.00 C ATOM 18 CG LEU A 2 6.148 2.302 -10.472 1.00 0.00 C ATOM 19 CD1 LEU A 2 5.738 1.055 -11.250 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.789 3.310 -11.418 1.00 0.00 C ATOM 0 H LEU A 2 6.937 3.079 -7.490 1.00 0.00 H new ATOM 0 HA LEU A 2 4.329 4.131 -8.195 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.118 2.153 -9.867 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.606 3.758 -10.375 1.00 0.00 H new ATOM 0 HG LEU A 2 6.880 2.045 -9.706 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.613 0.626 -11.738 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.310 0.323 -10.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.998 1.323 -12.004 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.666 2.863 -11.886 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.071 3.594 -12.188 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.089 4.195 -10.857 1.00 0.00 H new ATOM 32 N CYS A 3 3.392 1.830 -7.351 1.00 0.00 N ATOM 33 CA CYS A 3 2.689 1.354 -6.143 1.00 0.00 C ATOM 34 C CYS A 3 3.344 0.091 -5.611 1.00 0.00 C ATOM 35 O CYS A 3 3.173 -0.994 -6.185 1.00 0.00 O ATOM 36 CB CYS A 3 1.223 1.105 -6.528 1.00 0.00 C ATOM 37 SG CYS A 3 0.135 2.528 -6.212 1.00 0.00 S ATOM 0 H CYS A 3 2.822 1.820 -8.197 1.00 0.00 H new ATOM 0 HA CYS A 3 2.741 2.097 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.173 0.848 -7.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.851 0.244 -5.973 1.00 0.00 H new ATOM 42 N ASN A 4 3.570 0.139 -4.282 1.00 0.00 N ATOM 43 CA ASN A 4 4.316 -0.982 -3.662 1.00 0.00 C ATOM 44 C ASN A 4 3.501 -1.476 -2.455 1.00 0.00 C ATOM 45 O ASN A 4 3.886 -1.163 -1.306 1.00 0.00 O ATOM 46 CB ASN A 4 5.707 -0.464 -3.299 1.00 0.00 C ATOM 47 CG ASN A 4 6.849 -1.201 -3.930 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.957 -0.650 -4.106 1.00 0.00 O ATOM 49 ND2 ASN A 4 6.628 -2.461 -4.322 1.00 0.00 N ATOM 0 H ASN A 4 3.272 0.884 -3.652 1.00 0.00 H new ATOM 0 HA ASN A 4 4.451 -1.835 -4.328 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.772 0.586 -3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.822 -0.508 -2.216 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.372 -2.992 -4.775 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.716 -2.890 -4.168 1.00 0.00 H new ATOM 56 N CYS A 5 2.850 -2.626 -2.664 1.00 0.00 N ATOM 57 CA CYS A 5 2.563 -3.563 -1.566 1.00 0.00 C ATOM 58 C CYS A 5 3.828 -4.309 -1.158 1.00 0.00 C ATOM 59 O CYS A 5 3.857 -4.942 -0.082 1.00 0.00 O ATOM 60 CB CYS A 5 1.361 -4.384 -1.809 1.00 0.00 C ATOM 61 SG CYS A 5 0.756 -5.337 -0.343 1.00 0.00 S ATOM 0 H CYS A 5 2.513 -2.931 -3.577 1.00 0.00 H new ATOM 0 HA CYS A 5 2.273 -2.999 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.559 -3.733 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.575 -5.085 -2.616 1.00 0.00 H new ATOM 66 N ASN A 6 4.956 -3.689 -1.593 1.00 0.00 N ATOM 67 CA ASN A 6 6.267 -4.228 -1.232 1.00 0.00 C ATOM 68 C ASN A 6 7.138 -3.192 -0.558 1.00 0.00 C ATOM 69 O ASN A 6 8.136 -3.548 0.099 1.00 0.00 O ATOM 70 CB ASN A 6 6.875 -4.917 -2.459 1.00 0.00 C ATOM 71 CG ASN A 6 7.733 -6.113 -2.122 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.975 -6.032 -2.138 1.00 0.00 O ATOM 73 ND2 ASN A 6 7.102 -7.291 -2.047 1.00 0.00 N ATOM 0 H ASN A 6 4.974 -2.849 -2.171 1.00 0.00 H new ATOM 0 HA ASN A 6 6.170 -4.997 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.070 -5.234 -3.122 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.476 -4.194 -3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.641 -8.156 -2.001 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.083 -7.324 -2.036 1.00 0.00 H new ATOM 80 N ARG A 7 6.662 -1.953 -0.453 1.00 0.00 N ATOM 81 CA ARG A 7 6.976 -1.105 0.702 1.00 0.00 C ATOM 82 C ARG A 7 5.816 -1.296 1.724 1.00 0.00 C ATOM 83 O ARG A 7 4.749 -1.767 1.341 1.00 0.00 O ATOM 84 CB ARG A 7 7.062 0.360 0.342 1.00 0.00 C ATOM 85 CG ARG A 7 8.132 0.855 -0.594 1.00 0.00 C ATOM 86 CD ARG A 7 9.348 0.015 -0.697 1.00 0.00 C ATOM 87 NE ARG A 7 9.151 -1.149 -1.550 1.00 0.00 N ATOM 88 CZ ARG A 7 10.057 -2.120 -1.688 1.00 0.00 C ATOM 89 NH1 ARG A 7 11.298 -1.978 -1.220 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.801 -3.127 -2.528 1.00 0.00 N ATOM 0 H ARG A 7 6.060 -1.513 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 7 7.948 -1.395 1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.102 0.642 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.168 0.915 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.698 0.954 -1.589 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.431 1.854 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.168 0.615 -1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.644 -0.314 0.299 1.00 0.00 H new ATOM 0 HE ARG A 7 8.276 -1.226 -2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.569 -1.116 -0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.976 -2.731 -1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.925 -3.145 -3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.481 -3.878 -2.647 1.00 0.00 H new ATOM 104 N ILE A 8 5.958 -0.543 2.811 1.00 0.00 N ATOM 105 CA ILE A 8 4.839 -0.356 3.725 1.00 0.00 C ATOM 106 C ILE A 8 4.936 1.013 4.401 1.00 0.00 C ATOM 107 O ILE A 8 4.364 1.228 5.472 1.00 0.00 O ATOM 108 CB ILE A 8 4.770 -1.531 4.763 1.00 0.00 C ATOM 109 CG1 ILE A 8 6.114 -1.606 5.535 1.00 0.00 C ATOM 110 CG2 ILE A 8 3.553 -1.434 5.707 1.00 0.00 C ATOM 111 CD1 ILE A 8 7.076 -2.706 5.020 1.00 0.00 C ATOM 0 H ILE A 8 6.818 -0.062 3.076 1.00 0.00 H new ATOM 0 HA ILE A 8 3.906 -0.377 3.161 1.00 0.00 H new ATOM 0 HB ILE A 8 4.622 -2.462 4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.614 -0.640 5.468 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.906 -1.785 6.590 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.562 -2.275 6.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.601 -0.501 6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.635 -1.458 5.120 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.992 -2.694 5.611 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.597 -3.681 5.113 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.317 -2.518 3.974 1.00 0.00 H new ATOM 123 N ILE A 9 5.429 2.002 3.652 1.00 0.00 N ATOM 124 CA ILE A 9 4.908 3.381 3.826 1.00 0.00 C ATOM 125 C ILE A 9 4.087 3.736 2.585 1.00 0.00 C ATOM 126 O ILE A 9 4.566 4.382 1.657 1.00 0.00 O ATOM 127 CB ILE A 9 6.063 4.371 4.117 1.00 0.00 C ATOM 128 CG1 ILE A 9 6.802 3.940 5.417 1.00 0.00 C ATOM 129 CG2 ILE A 9 7.051 4.520 2.929 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.064 4.770 5.739 1.00 0.00 C ATOM 0 H ILE A 9 6.157 1.895 2.945 1.00 0.00 H new ATOM 0 HA ILE A 9 4.252 3.449 4.694 1.00 0.00 H new ATOM 0 HB ILE A 9 5.623 5.358 4.259 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.110 4.014 6.256 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.085 2.891 5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.837 5.227 3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.496 3.551 2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.515 4.887 2.054 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.516 4.402 6.660 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.779 4.677 4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.789 5.817 5.863 1.00 0.00 H new ATOM 142 N ILE A 10 2.974 3.005 2.453 1.00 0.00 N ATOM 143 CA ILE A 10 2.325 2.831 1.149 1.00 0.00 C ATOM 144 C ILE A 10 1.872 4.182 0.632 1.00 0.00 C ATOM 145 O ILE A 10 1.838 5.218 1.307 1.00 0.00 O ATOM 146 CB ILE A 10 1.722 1.498 0.933 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.372 0.830 1.188 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.085 0.794 -0.453 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.460 -0.702 1.526 1.00 0.00 C ATOM 0 H ILE A 10 2.508 2.529 3.225 1.00 0.00 H new ATOM 0 HA ILE A 10 2.909 2.591 0.261 1.00 0.00 H new ATOM 0 HB ILE A 10 2.167 1.457 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.124 1.344 2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.256 0.960 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.592 -0.176 -0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.747 1.420 -1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.164 0.657 -0.520 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.543 -1.096 1.692 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.925 -1.232 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.059 -0.842 2.426 1.00 0.00 H new ATOM 161 N PRO A 11 2.078 4.316 -0.715 1.00 0.00 N ATOM 162 CA PRO A 11 1.133 5.292 -1.400 1.00 0.00 C ATOM 163 C PRO A 11 -0.230 4.662 -1.422 1.00 0.00 C ATOM 164 O PRO A 11 -0.401 3.591 -0.737 1.00 0.00 O ATOM 165 CB PRO A 11 2.132 5.594 -2.501 1.00 0.00 C ATOM 166 CG PRO A 11 3.042 4.426 -2.706 1.00 0.00 C ATOM 167 CD PRO A 11 2.623 3.403 -1.638 1.00 0.00 C ATOM 0 HA PRO A 11 0.720 6.248 -1.078 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.605 5.821 -3.428 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.715 6.477 -2.241 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.936 4.015 -3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.087 4.714 -2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.896 2.678 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.463 2.837 -1.235 1.00 0.00 H new ATOM 175 N HIS A 12 -1.328 5.427 -1.579 1.00 0.00 N ATOM 176 CA HIS A 12 -2.463 5.350 -0.563 1.00 0.00 C ATOM 177 C HIS A 12 -3.738 4.913 -1.231 1.00 0.00 C ATOM 178 O HIS A 12 -4.406 3.966 -0.630 1.00 0.00 O ATOM 179 CB HIS A 12 -2.399 6.526 0.335 1.00 0.00 C ATOM 180 CG HIS A 12 -3.666 7.210 0.760 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.727 7.413 -0.101 1.00 0.00 N ATOM 182 CD2 HIS A 12 -3.775 8.226 1.682 1.00 0.00 C ATOM 183 CE1 HIS A 12 -5.578 8.255 0.460 1.00 0.00 C ATOM 184 NE2 HIS A 12 -5.054 8.705 1.577 1.00 0.00 N ATOM 0 H HIS A 12 -1.477 6.081 -2.347 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.376 4.546 0.168 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.878 6.216 1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.774 7.274 -0.153 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.006 8.576 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.545 8.528 0.065 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.521 9.310 2.253 1.00 0.00 H new ATOM 193 N MET A 13 -3.666 4.806 -2.573 1.00 0.00 N ATOM 194 CA MET A 13 -4.385 3.805 -3.356 1.00 0.00 C ATOM 195 C MET A 13 -3.654 2.462 -3.290 1.00 0.00 C ATOM 196 O MET A 13 -4.236 1.393 -3.038 1.00 0.00 O ATOM 197 CB MET A 13 -4.587 4.288 -4.790 1.00 0.00 C ATOM 198 CG MET A 13 -5.039 5.726 -4.828 1.00 0.00 C ATOM 199 SD MET A 13 -4.901 6.304 -6.558 1.00 0.00 S ATOM 200 CE MET A 13 -4.663 8.070 -6.275 1.00 0.00 C ATOM 0 H MET A 13 -3.094 5.428 -3.144 1.00 0.00 H new ATOM 0 HA MET A 13 -5.377 3.658 -2.930 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.655 4.183 -5.345 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.326 3.659 -5.286 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.067 5.814 -4.476 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.423 6.338 -4.169 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.560 8.581 -7.232 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.523 8.472 -5.740 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.762 8.225 -5.682 1.00 0.00 H new ATOM 210 N CYS A 14 -2.345 2.533 -3.171 1.00 0.00 N ATOM 211 CA CYS A 14 -1.441 1.439 -2.948 1.00 0.00 C ATOM 212 C CYS A 14 -1.743 0.798 -1.582 1.00 0.00 C ATOM 213 O CYS A 14 -2.067 -0.393 -1.496 1.00 0.00 O ATOM 214 CB CYS A 14 0.021 1.904 -3.109 1.00 0.00 C ATOM 215 SG CYS A 14 0.428 3.159 -4.330 1.00 0.00 S ATOM 0 H CYS A 14 -1.855 3.426 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.587 0.664 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.354 2.274 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.620 1.022 -3.337 1.00 0.00 H new ATOM 220 N TRP A 15 -2.214 1.682 -0.666 1.00 0.00 N ATOM 221 CA TRP A 15 -2.519 1.288 0.703 1.00 0.00 C ATOM 222 C TRP A 15 -3.821 0.382 0.621 1.00 0.00 C ATOM 223 O TRP A 15 -3.775 -0.790 0.858 1.00 0.00 O ATOM 224 CB TRP A 15 -2.908 2.367 1.624 1.00 0.00 C ATOM 225 CG TRP A 15 -2.069 3.427 2.199 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.719 3.641 2.030 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.554 4.610 2.883 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.310 4.694 2.819 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.416 5.253 3.405 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.821 5.093 3.187 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.512 6.472 4.096 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.919 6.251 3.934 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.789 6.978 4.306 1.00 0.00 C ATOM 0 H TRP A 15 -2.385 2.667 -0.866 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.604 0.835 1.085 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.717 2.893 1.116 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.348 1.859 2.483 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.077 3.069 1.377 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.653 5.005 2.946 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.707 4.576 2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.633 6.992 4.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.895 6.602 4.237 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.908 7.949 4.764 1.00 0.00 H new ATOM 244 N LYS A 16 -4.865 1.070 0.148 1.00 0.00 N ATOM 245 CA LYS A 16 -6.158 0.466 0.177 1.00 0.00 C ATOM 246 C LYS A 16 -6.175 -0.868 -0.604 1.00 0.00 C ATOM 247 O LYS A 16 -6.099 -1.833 0.297 1.00 0.00 O ATOM 248 CB LYS A 16 -7.295 1.338 -0.248 1.00 0.00 C ATOM 249 CG LYS A 16 -7.372 2.731 0.382 1.00 0.00 C ATOM 250 CD LYS A 16 -7.747 3.820 -0.612 1.00 0.00 C ATOM 251 CE LYS A 16 -7.825 5.180 -0.049 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.921 6.213 -1.087 1.00 0.00 N ATOM 0 H LYS A 16 -4.824 2.011 -0.242 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.333 0.278 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.245 1.457 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.225 0.814 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.104 2.717 1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.408 2.974 0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.016 3.820 -1.421 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.712 3.571 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.692 5.248 0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.944 5.367 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.973 7.151 -0.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.082 6.168 -1.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.776 6.053 -1.658 1.00 0.00 H new ATOM 266 N LYS A 17 -5.020 -1.017 -1.410 1.00 0.00 N ATOM 267 CA LYS A 17 -5.155 -2.227 -2.267 1.00 0.00 C ATOM 268 C LYS A 17 -3.955 -3.206 -2.214 1.00 0.00 C ATOM 269 O LYS A 17 -4.249 -4.439 -2.356 1.00 0.00 O ATOM 270 CB LYS A 17 -5.278 -1.715 -3.658 1.00 0.00 C ATOM 271 CG LYS A 17 -6.285 -2.211 -4.627 1.00 0.00 C ATOM 272 CD LYS A 17 -7.457 -1.240 -4.846 1.00 0.00 C ATOM 273 CE LYS A 17 -7.080 0.057 -5.421 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.165 1.049 -5.332 1.00 0.00 N ATOM 0 H LYS A 17 -4.180 -0.442 -1.467 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.010 -2.801 -1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.435 -0.639 -3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.304 -1.861 -4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.796 -2.399 -5.583 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.676 -3.166 -4.276 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.187 -1.715 -5.502 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.952 -1.068 -3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.200 0.438 -4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.801 -0.079 -6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.850 1.947 -5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.998 0.700 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.415 1.202 -4.334 1.00 0.00 H new ATOM 288 N CYS A 18 -2.983 -2.864 -1.423 1.00 0.00 N ATOM 289 CA CYS A 18 -2.260 -3.769 -0.516 1.00 0.00 C ATOM 290 C CYS A 18 -3.266 -4.468 0.392 1.00 0.00 C ATOM 291 O CYS A 18 -3.255 -5.673 0.606 1.00 0.00 O ATOM 292 CB CYS A 18 -1.212 -2.946 0.212 1.00 0.00 C ATOM 293 SG CYS A 18 0.064 -3.976 1.014 1.00 0.00 S ATOM 0 H CYS A 18 -2.640 -1.905 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.734 -4.567 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.734 -2.268 -0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.701 -2.328 0.966 1.00 0.00 H new ATOM 298 N GLY A 19 -4.384 -3.736 0.665 1.00 0.00 N ATOM 299 CA GLY A 19 -5.422 -4.196 1.559 1.00 0.00 C ATOM 300 C GLY A 19 -5.187 -3.612 2.997 1.00 0.00 C ATOM 301 O GLY A 19 -5.065 -4.276 3.983 1.00 0.00 O ATOM 0 H GLY A 19 -4.566 -2.818 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.398 -3.886 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.426 -5.285 1.596 1.00 0.00 H new ATOM 305 N LYS A 20 -4.868 -2.250 3.009 1.00 0.00 N ATOM 306 CA LYS A 20 -3.630 -1.850 3.662 1.00 0.00 C ATOM 307 C LYS A 20 -3.395 -0.416 3.948 1.00 0.00 C ATOM 308 O LYS A 20 -3.885 0.101 5.020 1.00 0.00 O ATOM 309 CB LYS A 20 -2.475 -2.536 2.891 1.00 0.00 C ATOM 310 CG LYS A 20 -2.165 -3.916 3.472 1.00 0.00 C ATOM 311 CD LYS A 20 -0.848 -3.860 4.281 1.00 0.00 C ATOM 312 CE LYS A 20 -1.070 -3.752 5.732 1.00 0.00 C ATOM 313 NZ LYS A 20 -1.978 -2.664 6.102 1.00 0.00 N ATOM 0 H LYS A 20 -5.425 -1.500 2.600 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.704 -2.193 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.744 -2.633 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.583 -1.911 2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.983 -4.243 4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.078 -4.648 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.262 -4.756 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.257 -3.008 3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.475 -4.694 6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.112 -3.600 6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.767 -2.350 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.851 -1.868 5.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.961 -3.000 6.053 1.00 0.00 H new ATOM 327 N LYS A 21 -2.203 0.129 3.563 1.00 0.00 N ATOM 328 CA LYS A 21 -1.364 1.022 4.287 1.00 0.00 C ATOM 329 C LYS A 21 -0.404 0.290 5.258 1.00 0.00 C ATOM 330 O LYS A 21 -0.756 -0.026 6.398 1.00 0.00 O ATOM 331 CB LYS A 21 -2.043 2.202 4.909 1.00 0.00 C ATOM 332 CG LYS A 21 -2.172 2.382 6.401 1.00 0.00 C ATOM 333 CD LYS A 21 -2.526 3.820 6.790 1.00 0.00 C ATOM 334 CE LYS A 21 -1.371 4.707 6.980 1.00 0.00 C ATOM 335 NZ LYS A 21 -1.733 6.119 7.116 1.00 0.00 N ATOM 0 H LYS A 21 -1.805 -0.091 2.650 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.748 1.475 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.530 3.088 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.055 2.225 4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.939 1.707 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.235 2.100 6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.168 4.243 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.107 3.800 7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.825 4.393 7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.694 4.594 6.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.947 6.638 7.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.928 6.520 6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.582 6.204 7.711 1.00 0.00 H new HETATM 349 N NH2 A 22 0.886 0.558 4.980 1.00 0.00 N TER 352 NH2 A 22