USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 10 GLN :FLIP amide:sc= -0.598 F(o=-2.4,f=-0.39) USER MOD Set 1.2: A 24 ASN : amide:sc= 0.205 K(o=-0.39,f=-3.3) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.882 K(o=-0.88,f=-3.4!) USER MOD Single : A 6 GLN : amide:sc= -0.627 X(o=-0.63,f=-0.24) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -0.0123 (180deg=-0.196) USER MOD Single : A 11 HIS : no HD1:sc= -0.385 X(o=-0.39,f=-0.018) USER MOD Single : A 17 SER OG : rot -150:sc= 1.13 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.538 F(o=-6.5!,f=-0.54) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.408 12.241 -4.569 1.00 0.00 N ATOM 2 CA CYS A 1 -1.021 11.302 -3.587 1.00 0.00 C ATOM 3 C CYS A 1 -1.696 10.200 -4.430 1.00 0.00 C ATOM 4 O CYS A 1 -2.604 10.471 -5.193 1.00 0.00 O ATOM 5 CB CYS A 1 -2.035 12.106 -2.715 1.00 0.00 C ATOM 6 SG CYS A 1 -3.816 12.016 -3.031 1.00 0.00 S ATOM 0 H1 CYS A 1 0.067 13.014 -4.060 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.287 11.730 -5.150 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.150 12.635 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.305 10.846 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.879 11.800 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.752 13.156 -2.783 1.00 0.00 H new ATOM 13 N ARG A 2 -1.227 8.987 -4.263 1.00 0.00 N ATOM 14 CA ARG A 2 -1.785 7.821 -5.024 1.00 0.00 C ATOM 15 C ARG A 2 -3.162 7.406 -4.493 1.00 0.00 C ATOM 16 O ARG A 2 -3.426 7.491 -3.312 1.00 0.00 O ATOM 17 CB ARG A 2 -0.776 6.647 -4.913 1.00 0.00 C ATOM 18 CG ARG A 2 -0.929 5.662 -6.094 1.00 0.00 C ATOM 19 CD ARG A 2 0.167 5.908 -7.148 1.00 0.00 C ATOM 20 NE ARG A 2 1.463 5.392 -6.610 1.00 0.00 N ATOM 21 CZ ARG A 2 1.922 4.230 -6.993 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.414 3.146 -6.474 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.876 4.190 -7.880 1.00 0.00 N ATOM 0 H ARG A 2 -0.470 8.751 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.925 8.103 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.241 7.039 -4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.932 6.118 -3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.868 4.636 -5.730 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.912 5.781 -6.549 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.084 5.404 -8.081 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.246 6.972 -7.372 1.00 0.00 H new ATOM 0 HE ARG A 2 1.992 5.950 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.670 3.213 -5.780 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.761 2.231 -6.762 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.252 5.057 -8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.246 3.292 -8.190 1.00 0.00 H new ATOM 37 N ILE A 3 -4.006 6.964 -5.390 1.00 0.00 N ATOM 38 CA ILE A 3 -5.382 6.529 -5.010 1.00 0.00 C ATOM 39 C ILE A 3 -5.371 5.177 -4.260 1.00 0.00 C ATOM 40 O ILE A 3 -4.405 4.446 -4.358 1.00 0.00 O ATOM 41 CB ILE A 3 -6.214 6.424 -6.304 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.432 5.612 -7.382 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.503 7.846 -6.833 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.415 4.931 -8.333 1.00 0.00 C ATOM 0 H ILE A 3 -3.795 6.885 -6.385 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.819 7.259 -4.328 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.151 5.910 -6.091 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.771 6.275 -7.941 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.801 4.865 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.091 7.781 -7.748 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.060 8.407 -6.083 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.562 8.355 -7.042 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.863 4.366 -9.084 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.057 4.255 -7.769 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.027 5.686 -8.826 1.00 0.00 H new ATOM 71 N ASN A 5 -6.284 1.214 -3.528 1.00 0.00 N ATOM 72 CA ASN A 5 -6.085 -0.043 -4.326 1.00 0.00 C ATOM 73 C ASN A 5 -4.899 -0.030 -5.313 1.00 0.00 C ATOM 74 O ASN A 5 -4.645 -1.028 -5.959 1.00 0.00 O ATOM 75 CB ASN A 5 -7.439 -0.360 -5.083 1.00 0.00 C ATOM 76 CG ASN A 5 -7.502 0.034 -6.578 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.783 0.873 -7.083 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.379 -0.572 -7.331 1.00 0.00 N ATOM 0 HA ASN A 5 -5.819 -0.825 -3.615 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.632 -1.430 -5.004 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.249 0.150 -4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.450 -0.338 -8.321 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.994 -1.280 -6.929 1.00 0.00 H new ATOM 85 N GLN A 6 -4.207 1.079 -5.413 1.00 0.00 N ATOM 86 CA GLN A 6 -3.043 1.167 -6.348 1.00 0.00 C ATOM 87 C GLN A 6 -1.834 0.406 -5.783 1.00 0.00 C ATOM 88 O GLN A 6 -1.429 0.641 -4.661 1.00 0.00 O ATOM 89 CB GLN A 6 -2.680 2.645 -6.551 1.00 0.00 C ATOM 90 CG GLN A 6 -1.950 2.825 -7.907 1.00 0.00 C ATOM 91 CD GLN A 6 -2.869 3.573 -8.879 1.00 0.00 C ATOM 92 OE1 GLN A 6 -3.725 2.992 -9.516 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.725 4.863 -9.020 1.00 0.00 N ATOM 0 H GLN A 6 -4.400 1.930 -4.885 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.315 0.714 -7.302 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.582 3.257 -6.529 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.042 2.988 -5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.023 3.381 -7.764 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.679 1.853 -8.319 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.008 5.357 -8.488 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.329 5.376 -9.662 1.00 0.00 H new ATOM 102 N LYS A 7 -1.302 -0.477 -6.592 1.00 0.00 N ATOM 103 CA LYS A 7 -0.119 -1.308 -6.196 1.00 0.00 C ATOM 104 C LYS A 7 1.013 -0.487 -5.552 1.00 0.00 C ATOM 105 O LYS A 7 1.757 0.195 -6.231 1.00 0.00 O ATOM 106 CB LYS A 7 0.411 -2.037 -7.453 1.00 0.00 C ATOM 107 CG LYS A 7 -0.507 -3.239 -7.785 1.00 0.00 C ATOM 108 CD LYS A 7 -0.124 -4.462 -6.906 1.00 0.00 C ATOM 109 CE LYS A 7 0.901 -5.340 -7.643 1.00 0.00 C ATOM 110 NZ LYS A 7 0.231 -6.090 -8.741 1.00 0.00 N ATOM 0 H LYS A 7 -1.646 -0.662 -7.534 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.451 -2.017 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.445 -1.349 -8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.431 -2.382 -7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.549 -2.969 -7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.415 -3.496 -8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.291 -4.122 -5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.014 -5.046 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.699 -4.719 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.364 -6.037 -6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.806 -6.918 -8.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.708 -6.405 -8.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.126 -5.471 -9.570 1.00 0.00 H new ATOM 124 N CYS A 8 1.093 -0.590 -4.248 1.00 0.00 N ATOM 125 CA CYS A 8 2.133 0.137 -3.458 1.00 0.00 C ATOM 126 C CYS A 8 2.675 -0.758 -2.336 1.00 0.00 C ATOM 127 O CYS A 8 2.001 -1.654 -1.867 1.00 0.00 O ATOM 128 CB CYS A 8 1.504 1.386 -2.872 1.00 0.00 C ATOM 129 SG CYS A 8 0.102 1.192 -1.746 1.00 0.00 S ATOM 0 H CYS A 8 0.464 -1.163 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 8 2.966 0.408 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.283 1.933 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.180 2.016 -3.701 1.00 0.00 H new ATOM 134 N PHE A 9 3.888 -0.471 -1.941 1.00 0.00 N ATOM 135 CA PHE A 9 4.556 -1.259 -0.857 1.00 0.00 C ATOM 136 C PHE A 9 4.275 -0.663 0.526 1.00 0.00 C ATOM 137 O PHE A 9 4.110 0.533 0.671 1.00 0.00 O ATOM 138 CB PHE A 9 6.076 -1.274 -1.114 1.00 0.00 C ATOM 139 CG PHE A 9 6.352 -1.629 -2.586 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.499 -2.949 -2.972 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.456 -0.635 -3.546 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.745 -3.270 -4.291 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.702 -0.955 -4.865 1.00 0.00 C ATOM 144 CZ PHE A 9 6.846 -2.273 -5.239 1.00 0.00 C ATOM 0 H PHE A 9 4.453 0.285 -2.327 1.00 0.00 H new ATOM 0 HA PHE A 9 4.157 -2.273 -0.871 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.504 -0.299 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.558 -2.000 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.421 -3.735 -2.235 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.343 0.400 -3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.859 -4.304 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.782 -0.172 -5.605 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.037 -2.525 -6.272 1.00 0.00 H new ATOM 154 N GLN A 10 4.231 -1.541 1.498 1.00 0.00 N ATOM 155 CA GLN A 10 3.971 -1.147 2.912 1.00 0.00 C ATOM 156 C GLN A 10 4.987 -0.099 3.385 1.00 0.00 C ATOM 157 O GLN A 10 4.666 0.762 4.180 1.00 0.00 O ATOM 158 CB GLN A 10 4.059 -2.403 3.806 1.00 0.00 C ATOM 159 CG GLN A 10 2.752 -3.223 3.708 1.00 0.00 C ATOM 160 CD GLN A 10 2.750 -4.049 2.412 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.209 -3.542 1.339 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 3.239 -5.159 2.363 1.00 0.00 N flip ATOM 0 H GLN A 10 4.369 -2.542 1.362 1.00 0.00 H new ATOM 0 HA GLN A 10 2.976 -0.707 2.980 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.906 -3.017 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.236 -2.110 4.841 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.661 -3.883 4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.891 -2.555 3.725 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.665 -5.566 3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.224 -5.685 1.489 1.00 0.00 H new ATOM 171 N HIS A 11 6.183 -0.223 2.868 1.00 0.00 N ATOM 172 CA HIS A 11 7.287 0.718 3.224 1.00 0.00 C ATOM 173 C HIS A 11 7.179 1.958 2.326 1.00 0.00 C ATOM 174 O HIS A 11 7.243 3.076 2.799 1.00 0.00 O ATOM 175 CB HIS A 11 8.643 0.011 3.001 1.00 0.00 C ATOM 176 CG HIS A 11 8.750 -1.220 3.915 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.600 -1.357 4.881 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.025 -2.401 3.933 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.432 -2.506 5.453 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.462 -3.188 4.896 1.00 0.00 N ATOM 0 H HIS A 11 6.445 -0.950 2.202 1.00 0.00 H new ATOM 0 HA HIS A 11 7.214 1.020 4.269 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.738 -0.291 1.958 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.461 0.701 3.209 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.219 -2.642 3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 11 10.020 -2.859 6.287 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.123 -4.116 5.150 1.00 0.00 H new ATOM 188 N LEU A 12 7.014 1.700 1.051 1.00 0.00 N ATOM 189 CA LEU A 12 6.890 2.800 0.043 1.00 0.00 C ATOM 190 C LEU A 12 5.404 3.078 -0.215 1.00 0.00 C ATOM 191 O LEU A 12 4.904 2.934 -1.316 1.00 0.00 O ATOM 192 CB LEU A 12 7.597 2.373 -1.272 1.00 0.00 C ATOM 193 CG LEU A 12 9.069 1.938 -1.015 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.646 1.332 -2.315 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.917 3.166 -0.614 1.00 0.00 C ATOM 0 H LEU A 12 6.959 0.759 0.660 1.00 0.00 H new ATOM 0 HA LEU A 12 7.362 3.708 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.048 1.550 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.580 3.201 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 12 9.095 1.203 -0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.678 1.024 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.052 0.466 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.616 2.078 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.946 2.855 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.895 3.902 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.509 3.609 0.295 1.00 0.00 H new ATOM 207 N ASP A 13 4.742 3.474 0.841 1.00 0.00 N ATOM 208 CA ASP A 13 3.286 3.786 0.745 1.00 0.00 C ATOM 209 C ASP A 13 3.151 5.177 0.116 1.00 0.00 C ATOM 210 O ASP A 13 3.290 6.195 0.766 1.00 0.00 O ATOM 211 CB ASP A 13 2.638 3.762 2.161 1.00 0.00 C ATOM 212 CG ASP A 13 3.580 4.304 3.255 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.431 3.537 3.674 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.393 5.455 3.611 1.00 0.00 O ATOM 0 H ASP A 13 5.149 3.595 1.768 1.00 0.00 H new ATOM 0 HA ASP A 13 2.774 3.044 0.133 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.724 4.355 2.148 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.351 2.740 2.408 1.00 0.00 H new ATOM 219 N ASP A 14 2.878 5.143 -1.161 1.00 0.00 N ATOM 220 CA ASP A 14 2.704 6.378 -1.983 1.00 0.00 C ATOM 221 C ASP A 14 1.244 6.853 -1.957 1.00 0.00 C ATOM 222 O ASP A 14 0.917 7.877 -2.522 1.00 0.00 O ATOM 223 CB ASP A 14 3.124 6.052 -3.426 1.00 0.00 C ATOM 224 CG ASP A 14 2.566 4.669 -3.840 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.350 4.559 -3.880 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.382 3.797 -4.092 1.00 0.00 O ATOM 0 H ASP A 14 2.764 4.277 -1.688 1.00 0.00 H new ATOM 0 HA ASP A 14 3.320 7.179 -1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.753 6.821 -4.104 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.211 6.054 -3.506 1.00 0.00 H new ATOM 231 N CYS A 15 0.418 6.086 -1.295 1.00 0.00 N ATOM 232 CA CYS A 15 -1.029 6.413 -1.184 1.00 0.00 C ATOM 233 C CYS A 15 -1.303 7.746 -0.504 1.00 0.00 C ATOM 234 O CYS A 15 -0.495 8.263 0.245 1.00 0.00 O ATOM 235 CB CYS A 15 -1.690 5.279 -0.420 1.00 0.00 C ATOM 236 SG CYS A 15 -1.081 3.629 -0.826 1.00 0.00 S ATOM 0 H CYS A 15 0.695 5.228 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.439 6.517 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.549 5.449 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.763 5.311 -0.609 1.00 0.00 H new ATOM 241 N CYS A 16 -2.468 8.248 -0.814 1.00 0.00 N ATOM 242 CA CYS A 16 -2.937 9.545 -0.258 1.00 0.00 C ATOM 243 C CYS A 16 -3.132 9.322 1.249 1.00 0.00 C ATOM 244 O CYS A 16 -2.891 10.195 2.060 1.00 0.00 O ATOM 245 CB CYS A 16 -4.254 9.910 -0.966 1.00 0.00 C ATOM 246 SG CYS A 16 -4.591 11.671 -1.196 1.00 0.00 S ATOM 0 H CYS A 16 -3.130 7.799 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.236 10.365 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.257 9.432 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.077 9.477 -0.397 1.00 0.00 H new ATOM 251 N SER A 17 -3.571 8.124 1.546 1.00 0.00 N ATOM 252 CA SER A 17 -3.824 7.683 2.942 1.00 0.00 C ATOM 253 C SER A 17 -2.504 7.148 3.540 1.00 0.00 C ATOM 254 O SER A 17 -2.414 6.907 4.727 1.00 0.00 O ATOM 255 CB SER A 17 -4.893 6.594 2.886 1.00 0.00 C ATOM 256 OG SER A 17 -4.283 5.514 2.190 1.00 0.00 O ATOM 0 H SER A 17 -3.770 7.410 0.845 1.00 0.00 H new ATOM 0 HA SER A 17 -4.172 8.500 3.573 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.203 6.294 3.887 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.786 6.944 2.367 1.00 0.00 H new ATOM 0 HG SER A 17 -4.968 5.012 1.700 1.00 0.00 H new ATOM 262 N ARG A 18 -1.528 6.984 2.675 1.00 0.00 N ATOM 263 CA ARG A 18 -0.173 6.473 3.059 1.00 0.00 C ATOM 264 C ARG A 18 -0.284 5.070 3.688 1.00 0.00 C ATOM 265 O ARG A 18 0.570 4.649 4.446 1.00 0.00 O ATOM 266 CB ARG A 18 0.474 7.493 4.061 1.00 0.00 C ATOM 267 CG ARG A 18 1.768 8.101 3.453 1.00 0.00 C ATOM 268 CD ARG A 18 1.479 9.498 2.877 1.00 0.00 C ATOM 269 NE ARG A 18 1.244 10.440 4.011 1.00 0.00 N ATOM 270 CZ ARG A 18 2.229 11.156 4.479 1.00 0.00 C ATOM 271 NH1 ARG A 18 2.482 12.315 3.934 1.00 0.00 N ATOM 272 NH2 ARG A 18 2.930 10.690 5.475 1.00 0.00 N ATOM 0 H ARG A 18 -1.622 7.192 1.681 1.00 0.00 H new ATOM 0 HA ARG A 18 0.458 6.383 2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.236 8.288 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.706 6.992 5.001 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.541 8.168 4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.151 7.448 2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.318 9.838 2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.606 9.465 2.225 1.00 0.00 H new ATOM 0 HE ARG A 18 0.313 10.524 4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.913 12.647 3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.248 12.888 4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.705 9.779 5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.704 11.236 5.854 1.00 0.00 H new ATOM 286 N LYS A 19 -1.348 4.390 3.335 1.00 0.00 N ATOM 287 CA LYS A 19 -1.620 3.018 3.843 1.00 0.00 C ATOM 288 C LYS A 19 -1.763 2.032 2.674 1.00 0.00 C ATOM 289 O LYS A 19 -2.583 2.233 1.799 1.00 0.00 O ATOM 290 CB LYS A 19 -2.911 3.074 4.659 1.00 0.00 C ATOM 291 CG LYS A 19 -2.605 3.543 6.101 1.00 0.00 C ATOM 292 CD LYS A 19 -3.923 3.718 6.895 1.00 0.00 C ATOM 293 CE LYS A 19 -4.537 5.099 6.602 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.806 5.267 7.366 1.00 0.00 N ATOM 0 H LYS A 19 -2.058 4.745 2.695 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.794 2.672 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.619 3.756 4.188 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.381 2.091 4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.965 2.816 6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.058 4.486 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.628 2.933 6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.730 3.616 7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.832 5.884 6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.730 5.201 5.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.213 6.202 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.481 4.527 7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.611 5.189 8.385 1.00 0.00 H new ATOM 308 N CYS A 20 -0.950 1.004 2.703 1.00 0.00 N ATOM 309 CA CYS A 20 -0.954 -0.049 1.658 1.00 0.00 C ATOM 310 C CYS A 20 -1.290 -1.372 2.369 1.00 0.00 C ATOM 311 O CYS A 20 -0.537 -1.833 3.205 1.00 0.00 O ATOM 312 CB CYS A 20 0.435 -0.053 1.032 1.00 0.00 C ATOM 313 SG CYS A 20 0.858 1.446 0.110 1.00 0.00 S ATOM 0 H CYS A 20 -0.261 0.853 3.440 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.685 0.111 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.173 -0.197 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.513 -0.909 0.362 1.00 0.00 H new ATOM 318 N ASN A 21 -2.414 -1.940 2.009 1.00 0.00 N ATOM 319 CA ASN A 21 -2.874 -3.229 2.624 1.00 0.00 C ATOM 320 C ASN A 21 -1.976 -4.430 2.283 1.00 0.00 C ATOM 321 O ASN A 21 -1.011 -4.310 1.552 1.00 0.00 O ATOM 322 CB ASN A 21 -4.334 -3.512 2.154 1.00 0.00 C ATOM 323 CG ASN A 21 -4.494 -3.284 0.643 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.544 -3.671 -0.157 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.481 -2.750 0.177 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.045 -1.560 1.303 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.821 -3.109 3.706 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.603 -4.540 2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.024 -2.865 2.696 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.233 -2.442 0.793 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.557 -2.610 -0.830 1.00 0.00 H new ATOM 332 N ARG A 22 -2.349 -5.554 2.845 1.00 0.00 N ATOM 333 CA ARG A 22 -1.621 -6.834 2.646 1.00 0.00 C ATOM 334 C ARG A 22 -1.539 -7.271 1.173 1.00 0.00 C ATOM 335 O ARG A 22 -0.732 -8.111 0.825 1.00 0.00 O ATOM 336 CB ARG A 22 -2.331 -7.916 3.484 1.00 0.00 C ATOM 337 CG ARG A 22 -3.818 -8.058 3.055 1.00 0.00 C ATOM 338 CD ARG A 22 -4.355 -9.433 3.480 1.00 0.00 C ATOM 339 NE ARG A 22 -4.342 -9.507 4.970 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.408 -10.670 5.559 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.575 -11.232 5.715 1.00 0.00 N ATOM 342 NH2 ARG A 22 -3.305 -11.231 5.970 1.00 0.00 N ATOM 0 H ARG A 22 -3.162 -5.632 3.457 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.589 -6.691 2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.820 -8.871 3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.276 -7.658 4.542 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.414 -7.268 3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.907 -7.941 1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.367 -9.577 3.103 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.740 -10.227 3.056 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.282 -8.654 5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.416 -10.763 5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.646 -12.141 6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.411 -10.761 5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.337 -12.140 6.432 1.00 0.00 H new ATOM 356 N PHE A 23 -2.375 -6.683 0.351 1.00 0.00 N ATOM 357 CA PHE A 23 -2.399 -7.014 -1.100 1.00 0.00 C ATOM 358 C PHE A 23 -1.410 -6.106 -1.845 1.00 0.00 C ATOM 359 O PHE A 23 -1.437 -6.018 -3.058 1.00 0.00 O ATOM 360 CB PHE A 23 -3.826 -6.794 -1.603 1.00 0.00 C ATOM 361 CG PHE A 23 -4.802 -7.704 -0.836 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.826 -9.067 -1.076 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.668 -7.171 0.104 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.699 -9.884 -0.389 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.541 -7.989 0.791 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.558 -9.346 0.545 1.00 0.00 C ATOM 0 H PHE A 23 -3.052 -5.975 0.635 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.104 -8.049 -1.274 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.110 -5.750 -1.471 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.881 -7.007 -2.671 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.156 -9.494 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.660 -6.109 0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.710 -10.946 -0.583 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.213 -7.566 1.523 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.243 -9.985 1.083 1.00 0.00 H new ATOM 376 N ASN A 24 -0.567 -5.462 -1.071 1.00 0.00 N ATOM 377 CA ASN A 24 0.471 -4.528 -1.603 1.00 0.00 C ATOM 378 C ASN A 24 -0.154 -3.531 -2.581 1.00 0.00 C ATOM 379 O ASN A 24 0.408 -3.194 -3.604 1.00 0.00 O ATOM 380 CB ASN A 24 1.576 -5.371 -2.281 1.00 0.00 C ATOM 381 CG ASN A 24 2.258 -6.215 -1.197 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.257 -5.829 -0.625 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.744 -7.375 -0.888 1.00 0.00 N ATOM 0 H ASN A 24 -0.559 -5.552 -0.055 1.00 0.00 H new ATOM 0 HA ASN A 24 0.908 -3.945 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.148 -6.013 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.302 -4.724 -2.773 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.182 -7.952 -0.169 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.905 -7.704 -1.365 1.00 0.00 H new ATOM 390 N LYS A 25 -1.328 -3.110 -2.190 1.00 0.00 N ATOM 391 CA LYS A 25 -2.142 -2.133 -2.960 1.00 0.00 C ATOM 392 C LYS A 25 -2.534 -1.049 -1.955 1.00 0.00 C ATOM 393 O LYS A 25 -2.461 -1.276 -0.763 1.00 0.00 O ATOM 394 CB LYS A 25 -3.368 -2.863 -3.515 1.00 0.00 C ATOM 395 CG LYS A 25 -3.040 -3.432 -4.907 1.00 0.00 C ATOM 396 CD LYS A 25 -4.293 -4.130 -5.479 1.00 0.00 C ATOM 397 CE LYS A 25 -4.119 -4.330 -6.993 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.321 -5.007 -7.552 1.00 0.00 N ATOM 0 H LYS A 25 -1.772 -3.422 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.613 -1.691 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.661 -3.668 -2.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.214 -2.178 -3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.719 -2.632 -5.574 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.214 -4.140 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.443 -5.092 -4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.180 -3.529 -5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.972 -3.367 -7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.229 -4.927 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.199 -5.140 -8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.442 -5.933 -7.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.162 -4.421 -7.377 1.00 0.00 H new ATOM 412 N CYS A 26 -2.944 0.098 -2.433 1.00 0.00 N ATOM 413 CA CYS A 26 -3.329 1.181 -1.488 1.00 0.00 C ATOM 414 C CYS A 26 -4.653 0.901 -0.784 1.00 0.00 C ATOM 415 O CYS A 26 -5.355 -0.042 -1.092 1.00 0.00 O ATOM 416 CB CYS A 26 -3.410 2.488 -2.264 1.00 0.00 C ATOM 417 SG CYS A 26 -1.829 3.263 -2.667 1.00 0.00 S ATOM 0 H CYS A 26 -3.027 0.327 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.572 1.241 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.950 2.304 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.003 3.196 -1.685 1.00 0.00 H new ATOM 422 N VAL A 27 -4.929 1.761 0.158 1.00 0.00 N ATOM 423 CA VAL A 27 -6.175 1.671 0.975 1.00 0.00 C ATOM 424 C VAL A 27 -6.898 3.038 0.970 1.00 0.00 C ATOM 425 O VAL A 27 -6.208 4.033 0.814 1.00 0.00 O ATOM 426 CB VAL A 27 -5.760 1.249 2.409 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.014 0.922 3.245 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.872 -0.022 2.347 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.108 3.013 1.122 1.00 0.00 O ATOM 0 H VAL A 27 -4.325 2.546 0.403 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.869 0.936 0.566 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.209 2.071 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.714 0.627 4.250 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.654 1.803 3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.562 0.105 2.775 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.583 -0.314 3.357 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.430 -0.834 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.978 0.187 1.760 1.00 0.00 H new