USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 hydrogens (9 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -122:sc= 0.251 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 175:sc= 1.28 USER MOD Single : A 5 ASN : amide:sc= -0.0421 X(o=-0.042,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.739 K(o=-0.74,f=-3!) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0105 (180deg=-0.183) USER MOD Single : A 10 GLN : amide:sc= 1.04 K(o=1,f=-0.2) USER MOD Single : A 11 HIS : no HD1:sc= -0.228 K(o=-0.23,f=-1.8!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.122 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.127 K(o=-0.13,f=-4.2!) USER MOD Single : A 24 ASN : amide:sc= -0.071 K(o=-0.071,f=-2.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.330 9.014 4.410 1.00 0.00 N ATOM 2 CA CYS A 1 -3.927 7.747 3.739 1.00 0.00 C ATOM 3 C CYS A 1 -2.422 7.703 3.638 1.00 0.00 C ATOM 4 O CYS A 1 -1.749 8.653 4.031 1.00 0.00 O ATOM 5 CB CYS A 1 -4.658 7.598 2.344 1.00 0.00 C ATOM 6 SG CYS A 1 -4.636 9.005 1.159 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.885 8.794 5.262 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.480 9.550 4.679 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.907 9.584 3.758 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.240 6.886 4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.223 6.736 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.702 7.356 2.546 1.00 0.00 H new ATOM 13 N ARG A 2 -1.872 6.594 3.089 1.00 0.00 N ATOM 14 CA ARG A 2 -0.467 6.365 2.828 1.00 0.00 C ATOM 15 C ARG A 2 -0.090 6.804 1.420 1.00 0.00 C ATOM 16 O ARG A 2 -0.885 6.609 0.500 1.00 0.00 O ATOM 17 CB ARG A 2 -0.231 4.841 2.894 1.00 0.00 C ATOM 18 CG ARG A 2 1.243 4.462 2.929 1.00 0.00 C ATOM 19 CD ARG A 2 1.938 4.949 4.208 1.00 0.00 C ATOM 20 NE ARG A 2 1.338 4.186 5.366 1.00 0.00 N ATOM 21 CZ ARG A 2 0.617 4.672 6.409 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.392 5.958 6.675 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.066 3.867 7.323 1.00 0.00 N ATOM 0 H ARG A 2 -2.447 5.800 2.807 1.00 0.00 H new ATOM 0 HA ARG A 2 0.123 6.924 3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.723 4.442 3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.700 4.370 2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.339 3.379 2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.746 4.887 2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.013 4.777 4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.794 6.021 4.339 1.00 0.00 H new ATOM 0 HE ARG A 2 1.494 3.178 5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.777 6.680 6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.166 6.221 7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.182 2.856 7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.470 4.263 8.095 1.00 0.00 H new ATOM 37 N ILE A 3 1.126 7.382 1.193 1.00 0.00 N ATOM 38 CA ILE A 3 1.542 7.826 -0.131 1.00 0.00 C ATOM 39 C ILE A 3 1.978 6.705 -1.113 1.00 0.00 C ATOM 40 O ILE A 3 2.376 5.616 -0.678 1.00 0.00 O ATOM 41 CB ILE A 3 2.603 8.943 -0.046 1.00 0.00 C ATOM 42 CG1 ILE A 3 4.006 8.462 0.439 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.023 10.092 0.826 1.00 0.00 C ATOM 44 CD1 ILE A 3 5.052 9.581 0.481 1.00 0.00 C ATOM 0 H ILE A 3 1.820 7.542 1.923 1.00 0.00 H new ATOM 0 HA ILE A 3 0.631 8.230 -0.573 1.00 0.00 H new ATOM 0 HB ILE A 3 2.803 9.305 -1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.909 8.028 1.434 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.359 7.670 -0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.755 10.896 0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.112 10.473 0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.795 9.713 1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.003 9.177 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.177 10.000 -0.518 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.721 10.363 1.164 1.00 0.00 H new HETATM 56 N HYP A 4 1.889 6.903 -2.468 1.00 0.00 N HETATM 57 CA HYP A 4 2.321 5.971 -3.525 1.00 0.00 C HETATM 58 C HYP A 4 3.774 5.493 -3.434 1.00 0.00 C HETATM 59 O HYP A 4 4.689 6.313 -3.505 1.00 0.00 O HETATM 60 CB HYP A 4 2.072 6.779 -4.829 1.00 0.00 C HETATM 61 CG HYP A 4 0.809 7.569 -4.527 1.00 0.00 C HETATM 62 CD HYP A 4 1.129 8.010 -3.073 1.00 0.00 C HETATM 63 OD1 HYP A 4 -0.279 6.641 -4.634 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.213 8.205 -2.515 1.00 0.00 H new HETATM 0 HD22 HYP A 4 1.710 8.932 -3.064 1.00 0.00 H new HETATM 0 HG HYP A 4 0.543 8.414 -5.162 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -1.113 7.084 -4.372 1.00 0.00 H new HETATM 0 HB3 HYP A 4 2.910 7.437 -5.059 1.00 0.00 H new HETATM 0 HB2 HYP A 4 1.937 6.122 -5.688 1.00 0.00 H new HETATM 0 HA HYP A 4 1.769 5.034 -3.455 1.00 0.00 H new ATOM 71 N ASN A 5 3.935 4.156 -3.227 1.00 0.00 N ATOM 72 CA ASN A 5 5.168 3.397 -3.069 1.00 0.00 C ATOM 73 C ASN A 5 5.681 3.373 -1.632 1.00 0.00 C ATOM 74 O ASN A 5 6.868 3.175 -1.384 1.00 0.00 O ATOM 75 CB ASN A 5 6.290 3.804 -4.070 1.00 0.00 C ATOM 76 CG ASN A 5 7.192 2.629 -4.420 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.846 1.779 -5.234 1.00 0.00 O ATOM 78 ND2 ASN A 5 8.362 2.523 -3.768 1.00 0.00 N ATOM 0 H ASN A 5 3.121 3.545 -3.164 1.00 0.00 H new ATOM 0 HA ASN A 5 4.888 2.375 -3.323 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.839 4.199 -4.980 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.889 4.605 -3.638 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.976 1.728 -3.947 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.637 3.237 -3.094 1.00 0.00 H new ATOM 85 N GLN A 6 4.781 3.566 -0.639 1.00 0.00 N ATOM 86 CA GLN A 6 5.138 3.551 0.762 1.00 0.00 C ATOM 87 C GLN A 6 4.291 2.491 1.441 1.00 0.00 C ATOM 88 O GLN A 6 3.187 2.173 1.004 1.00 0.00 O ATOM 89 CB GLN A 6 5.049 4.988 1.355 1.00 0.00 C ATOM 90 CG GLN A 6 5.854 5.283 2.654 1.00 0.00 C ATOM 91 CD GLN A 6 7.378 5.127 2.472 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.880 4.710 1.439 1.00 0.00 O ATOM 93 NE2 GLN A 6 8.197 5.450 3.492 1.00 0.00 N ATOM 0 H GLN A 6 3.790 3.735 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 6 6.177 3.268 0.931 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.380 5.689 0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.999 5.205 1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.636 6.298 2.986 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.518 4.610 3.443 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.808 5.801 4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.206 5.344 3.389 1.00 0.00 H new ATOM 102 N LYS A 7 4.879 1.873 2.488 1.00 0.00 N ATOM 103 CA LYS A 7 4.515 0.747 3.343 1.00 0.00 C ATOM 104 C LYS A 7 3.101 0.628 3.956 1.00 0.00 C ATOM 105 O LYS A 7 2.586 1.539 4.606 1.00 0.00 O ATOM 106 CB LYS A 7 5.595 0.653 4.468 1.00 0.00 C ATOM 107 CG LYS A 7 7.044 0.384 3.993 1.00 0.00 C ATOM 108 CD LYS A 7 7.847 1.617 3.519 1.00 0.00 C ATOM 109 CE LYS A 7 9.348 1.355 3.350 1.00 0.00 C ATOM 110 NZ LYS A 7 9.989 1.113 4.666 1.00 0.00 N ATOM 0 H LYS A 7 5.784 2.230 2.796 1.00 0.00 H new ATOM 0 HA LYS A 7 4.481 -0.088 2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.585 1.585 5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.306 -0.140 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.590 -0.087 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.008 -0.337 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.439 1.960 2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.708 2.426 4.236 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.501 0.493 2.701 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.819 2.208 2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.022 1.173 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.665 1.829 5.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.730 0.166 5.010 1.00 0.00 H new ATOM 124 N CYS A 8 2.434 -0.547 3.770 1.00 0.00 N ATOM 125 CA CYS A 8 1.080 -0.869 4.232 1.00 0.00 C ATOM 126 C CYS A 8 0.904 -2.300 4.765 1.00 0.00 C ATOM 127 O CYS A 8 1.821 -2.979 5.223 1.00 0.00 O ATOM 128 CB CYS A 8 0.036 -0.525 3.103 1.00 0.00 C ATOM 129 SG CYS A 8 0.175 -1.534 1.575 1.00 0.00 S ATOM 0 H CYS A 8 2.861 -1.325 3.267 1.00 0.00 H new ATOM 0 HA CYS A 8 0.894 -0.241 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.968 -0.647 3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.146 0.526 2.836 1.00 0.00 H new ATOM 134 N PHE A 9 -0.369 -2.740 4.715 1.00 0.00 N ATOM 135 CA PHE A 9 -0.941 -3.962 5.204 1.00 0.00 C ATOM 136 C PHE A 9 -1.933 -4.375 4.126 1.00 0.00 C ATOM 137 O PHE A 9 -2.769 -3.561 3.722 1.00 0.00 O ATOM 138 CB PHE A 9 -1.663 -3.582 6.533 1.00 0.00 C ATOM 139 CG PHE A 9 -0.771 -3.821 7.723 1.00 0.00 C ATOM 140 CD1 PHE A 9 -0.594 -5.123 8.227 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.139 -2.749 8.385 1.00 0.00 C ATOM 142 CE1 PHE A 9 0.184 -5.353 9.374 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.638 -2.973 9.535 1.00 0.00 C ATOM 144 CZ PHE A 9 0.793 -4.275 10.031 1.00 0.00 C ATOM 0 H PHE A 9 -1.085 -2.163 4.275 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.237 -4.772 5.397 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.960 -2.534 6.502 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.576 -4.169 6.635 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.063 -5.957 7.725 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.253 -1.745 8.005 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.312 -6.358 9.749 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.115 -2.143 10.036 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.382 -4.448 10.920 1.00 0.00 H new ATOM 154 N GLN A 10 -1.865 -5.650 3.630 1.00 0.00 N ATOM 155 CA GLN A 10 -2.605 -6.246 2.516 1.00 0.00 C ATOM 156 C GLN A 10 -4.119 -6.049 2.408 1.00 0.00 C ATOM 157 O GLN A 10 -4.710 -5.937 1.339 1.00 0.00 O ATOM 158 CB GLN A 10 -2.281 -7.769 2.509 1.00 0.00 C ATOM 159 CG GLN A 10 -2.302 -8.416 1.134 1.00 0.00 C ATOM 160 CD GLN A 10 -1.462 -7.675 0.123 1.00 0.00 C ATOM 161 OE1 GLN A 10 -1.971 -7.316 -0.930 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.165 -7.431 0.394 1.00 0.00 N ATOM 0 H GLN A 10 -1.230 -6.329 4.050 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.256 -5.686 1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.296 -7.919 2.951 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.999 -8.282 3.148 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.943 -9.442 1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.331 -8.466 0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.238 -7.740 1.279 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.414 -6.938 -0.286 1.00 0.00 H new ATOM 171 N HIS A 11 -4.762 -5.988 3.586 1.00 0.00 N ATOM 172 CA HIS A 11 -6.182 -5.801 3.819 1.00 0.00 C ATOM 173 C HIS A 11 -6.585 -4.351 4.116 1.00 0.00 C ATOM 174 O HIS A 11 -7.728 -4.092 4.476 1.00 0.00 O ATOM 175 CB HIS A 11 -6.575 -6.699 5.027 1.00 0.00 C ATOM 176 CG HIS A 11 -5.589 -6.545 6.161 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.456 -7.320 6.315 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.505 -5.572 7.111 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.761 -6.793 7.354 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.351 -5.727 7.855 1.00 0.00 N ATOM 0 H HIS A 11 -4.250 -6.077 4.464 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.706 -6.072 2.903 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.575 -6.434 5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.612 -7.742 4.712 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.236 -4.791 7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.833 -7.200 7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.026 -5.143 8.625 1.00 0.00 H new ATOM 188 N LEU A 12 -5.674 -3.349 4.000 1.00 0.00 N ATOM 189 CA LEU A 12 -5.988 -1.961 4.307 1.00 0.00 C ATOM 190 C LEU A 12 -5.885 -1.102 3.051 1.00 0.00 C ATOM 191 O LEU A 12 -4.798 -0.844 2.536 1.00 0.00 O ATOM 192 CB LEU A 12 -5.052 -1.480 5.435 1.00 0.00 C ATOM 193 CG LEU A 12 -5.558 -0.331 6.323 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.903 -0.617 7.020 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.506 -0.083 7.386 1.00 0.00 C ATOM 0 H LEU A 12 -4.713 -3.497 3.692 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.016 -1.870 4.657 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.831 -2.332 6.078 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.110 -1.169 4.983 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.727 0.531 5.678 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.189 0.243 7.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.670 -0.802 6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.802 -1.494 7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.831 0.728 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.365 -0.988 7.977 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.564 0.189 6.909 1.00 0.00 H new ATOM 207 N ASP A 13 -7.016 -0.570 2.492 1.00 0.00 N ATOM 208 CA ASP A 13 -7.018 0.257 1.281 1.00 0.00 C ATOM 209 C ASP A 13 -7.053 1.742 1.631 1.00 0.00 C ATOM 210 O ASP A 13 -7.693 2.579 0.998 1.00 0.00 O ATOM 211 CB ASP A 13 -8.107 -0.172 0.244 1.00 0.00 C ATOM 212 CG ASP A 13 -7.862 -1.632 -0.178 1.00 0.00 C ATOM 213 OD1 ASP A 13 -6.689 -1.978 -0.487 1.00 0.00 O ATOM 214 OD2 ASP A 13 -8.852 -2.412 -0.191 1.00 0.00 O ATOM 0 H ASP A 13 -7.946 -0.714 2.884 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.074 0.080 0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.101 -0.069 0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.072 0.481 -0.628 1.00 0.00 H new ATOM 219 N ASP A 14 -6.236 2.088 2.659 1.00 0.00 N ATOM 220 CA ASP A 14 -5.941 3.395 3.232 1.00 0.00 C ATOM 221 C ASP A 14 -4.616 3.878 2.646 1.00 0.00 C ATOM 222 O ASP A 14 -3.804 4.559 3.272 1.00 0.00 O ATOM 223 CB ASP A 14 -5.882 3.346 4.793 1.00 0.00 C ATOM 224 CG ASP A 14 -7.271 3.102 5.398 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.846 2.000 5.197 1.00 0.00 O ATOM 226 OD2 ASP A 14 -7.763 4.041 6.081 1.00 0.00 O ATOM 0 H ASP A 14 -5.716 1.362 3.152 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.741 4.091 2.980 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.202 2.555 5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.478 4.284 5.173 1.00 0.00 H new ATOM 231 N CYS A 15 -4.440 3.523 1.362 1.00 0.00 N ATOM 232 CA CYS A 15 -3.388 3.833 0.428 1.00 0.00 C ATOM 233 C CYS A 15 -3.991 4.857 -0.490 1.00 0.00 C ATOM 234 O CYS A 15 -5.118 4.668 -0.958 1.00 0.00 O ATOM 235 CB CYS A 15 -3.040 2.604 -0.459 1.00 0.00 C ATOM 236 SG CYS A 15 -2.101 1.321 0.389 1.00 0.00 S ATOM 0 H CYS A 15 -5.139 2.931 0.912 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.490 4.153 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.965 2.170 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.470 2.944 -1.323 1.00 0.00 H new ATOM 241 N CYS A 16 -3.259 5.961 -0.808 1.00 0.00 N ATOM 242 CA CYS A 16 -3.695 7.037 -1.699 1.00 0.00 C ATOM 243 C CYS A 16 -3.514 6.645 -3.179 1.00 0.00 C ATOM 244 O CYS A 16 -2.716 7.215 -3.928 1.00 0.00 O ATOM 245 CB CYS A 16 -2.914 8.350 -1.430 1.00 0.00 C ATOM 246 SG CYS A 16 -2.801 8.996 0.286 1.00 0.00 S ATOM 0 H CYS A 16 -2.324 6.117 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.753 7.202 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.896 8.206 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.364 9.130 -2.044 1.00 0.00 H new ATOM 251 N SER A 17 -4.243 5.575 -3.540 1.00 0.00 N ATOM 252 CA SER A 17 -4.222 4.830 -4.772 1.00 0.00 C ATOM 253 C SER A 17 -5.445 3.918 -4.816 1.00 0.00 C ATOM 254 O SER A 17 -6.175 3.958 -5.800 1.00 0.00 O ATOM 255 CB SER A 17 -2.897 4.028 -4.943 1.00 0.00 C ATOM 256 OG SER A 17 -2.395 3.475 -3.721 1.00 0.00 O ATOM 0 H SER A 17 -4.929 5.184 -2.894 1.00 0.00 H new ATOM 0 HA SER A 17 -4.262 5.525 -5.610 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.061 3.220 -5.656 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.139 4.683 -5.373 1.00 0.00 H new ATOM 0 HG SER A 17 -1.566 2.985 -3.900 1.00 0.00 H new ATOM 262 N ARG A 18 -5.678 3.112 -3.734 1.00 0.00 N ATOM 263 CA ARG A 18 -6.790 2.186 -3.471 1.00 0.00 C ATOM 264 C ARG A 18 -6.326 0.735 -3.369 1.00 0.00 C ATOM 265 O ARG A 18 -7.153 -0.169 -3.283 1.00 0.00 O ATOM 266 CB ARG A 18 -8.105 2.262 -4.355 1.00 0.00 C ATOM 267 CG ARG A 18 -8.988 3.534 -4.217 1.00 0.00 C ATOM 268 CD ARG A 18 -9.745 3.715 -2.883 1.00 0.00 C ATOM 269 NE ARG A 18 -8.889 4.521 -1.930 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.112 5.787 -1.564 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.130 6.507 -2.028 1.00 0.00 N ATOM 272 NH2 ARG A 18 -8.267 6.336 -0.694 1.00 0.00 N ATOM 0 H ARG A 18 -5.017 3.106 -2.957 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.122 2.578 -2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.814 2.166 -5.401 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.722 1.396 -4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.353 4.407 -4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.720 3.529 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.694 4.222 -3.056 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.978 2.743 -2.448 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.071 4.058 -1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.784 6.096 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.257 7.470 -1.717 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.484 5.793 -0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.403 7.300 -0.390 1.00 0.00 H new ATOM 286 N LYS A 19 -5.001 0.444 -3.335 1.00 0.00 N ATOM 287 CA LYS A 19 -4.519 -0.926 -3.240 1.00 0.00 C ATOM 288 C LYS A 19 -3.080 -1.010 -2.764 1.00 0.00 C ATOM 289 O LYS A 19 -2.313 -0.046 -2.797 1.00 0.00 O ATOM 290 CB LYS A 19 -4.733 -1.749 -4.557 1.00 0.00 C ATOM 291 CG LYS A 19 -4.119 -1.212 -5.864 1.00 0.00 C ATOM 292 CD LYS A 19 -4.536 -2.024 -7.104 1.00 0.00 C ATOM 293 CE LYS A 19 -6.022 -1.887 -7.485 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.328 -2.694 -8.687 1.00 0.00 N ATOM 0 H LYS A 19 -4.263 1.147 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.140 -1.393 -2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.336 -2.751 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.807 -1.853 -4.713 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.419 -0.173 -6.000 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.032 -1.222 -5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.926 -1.710 -7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.315 -3.076 -6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.648 -2.212 -6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.260 -0.840 -7.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.334 -2.589 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.745 -2.366 -9.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.121 -3.695 -8.495 1.00 0.00 H new ATOM 308 N CYS A 20 -2.697 -2.241 -2.322 1.00 0.00 N ATOM 309 CA CYS A 20 -1.395 -2.686 -1.815 1.00 0.00 C ATOM 310 C CYS A 20 -0.873 -3.820 -2.699 1.00 0.00 C ATOM 311 O CYS A 20 -1.615 -4.391 -3.501 1.00 0.00 O ATOM 312 CB CYS A 20 -1.467 -3.235 -0.338 1.00 0.00 C ATOM 313 SG CYS A 20 -1.715 -1.960 0.941 1.00 0.00 S ATOM 0 H CYS A 20 -3.367 -3.010 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.739 -1.816 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.281 -3.957 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.545 -3.773 -0.120 1.00 0.00 H new ATOM 318 N ASN A 21 0.433 -4.161 -2.550 1.00 0.00 N ATOM 319 CA ASN A 21 1.107 -5.237 -3.278 1.00 0.00 C ATOM 320 C ASN A 21 1.805 -6.230 -2.340 1.00 0.00 C ATOM 321 O ASN A 21 1.735 -6.119 -1.120 1.00 0.00 O ATOM 322 CB ASN A 21 2.060 -4.682 -4.390 1.00 0.00 C ATOM 323 CG ASN A 21 3.205 -3.809 -3.855 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.942 -4.118 -2.918 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.378 -2.648 -4.514 1.00 0.00 N ATOM 0 H ASN A 21 1.051 -3.675 -1.900 1.00 0.00 H new ATOM 0 HA ASN A 21 0.331 -5.806 -3.791 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.484 -5.521 -4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.473 -4.098 -5.099 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.127 -2.012 -4.239 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.760 -2.404 -5.288 1.00 0.00 H new ATOM 332 N ARG A 22 2.536 -7.219 -2.935 1.00 0.00 N ATOM 333 CA ARG A 22 3.261 -8.342 -2.313 1.00 0.00 C ATOM 334 C ARG A 22 4.425 -8.027 -1.368 1.00 0.00 C ATOM 335 O ARG A 22 4.844 -8.855 -0.560 1.00 0.00 O ATOM 336 CB ARG A 22 3.833 -9.322 -3.397 1.00 0.00 C ATOM 337 CG ARG A 22 3.046 -9.434 -4.717 1.00 0.00 C ATOM 338 CD ARG A 22 3.695 -8.785 -5.955 1.00 0.00 C ATOM 339 NE ARG A 22 4.174 -7.378 -5.667 1.00 0.00 N ATOM 340 CZ ARG A 22 4.627 -6.583 -6.654 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.558 -6.920 -7.937 1.00 0.00 N ATOM 342 NH2 ARG A 22 5.210 -5.419 -6.398 1.00 0.00 N ATOM 0 H ARG A 22 2.634 -7.242 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 22 2.472 -8.770 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.850 -9.010 -3.634 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.899 -10.316 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.883 -10.491 -4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.064 -8.984 -4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.536 -9.394 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.975 -8.763 -6.773 1.00 0.00 H new ATOM 0 HE ARG A 22 4.153 -7.027 -4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.148 -7.814 -8.208 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.915 -6.285 -8.651 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.324 -5.107 -5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.544 -4.836 -7.166 1.00 0.00 H new ATOM 356 N PHE A 23 4.984 -6.797 -1.494 1.00 0.00 N ATOM 357 CA PHE A 23 6.124 -6.308 -0.720 1.00 0.00 C ATOM 358 C PHE A 23 5.668 -5.451 0.456 1.00 0.00 C ATOM 359 O PHE A 23 6.483 -4.922 1.208 1.00 0.00 O ATOM 360 CB PHE A 23 7.118 -5.490 -1.612 1.00 0.00 C ATOM 361 CG PHE A 23 7.796 -6.391 -2.620 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.116 -6.862 -3.758 1.00 0.00 C ATOM 363 CD2 PHE A 23 9.138 -6.774 -2.448 1.00 0.00 C ATOM 364 CE1 PHE A 23 7.739 -7.701 -4.691 1.00 0.00 C ATOM 365 CE2 PHE A 23 9.781 -7.602 -3.383 1.00 0.00 C ATOM 366 CZ PHE A 23 9.079 -8.067 -4.504 1.00 0.00 C ATOM 0 H PHE A 23 4.635 -6.108 -2.160 1.00 0.00 H new ATOM 0 HA PHE A 23 6.644 -7.186 -0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.580 -4.696 -2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.868 -5.010 -0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.088 -6.570 -3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.683 -6.426 -1.583 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.191 -8.063 -5.548 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.815 -7.880 -3.239 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.570 -8.706 -5.223 1.00 0.00 H new ATOM 376 N ASN A 24 4.321 -5.300 0.625 1.00 0.00 N ATOM 377 CA ASN A 24 3.587 -4.564 1.648 1.00 0.00 C ATOM 378 C ASN A 24 3.764 -3.056 1.527 1.00 0.00 C ATOM 379 O ASN A 24 3.972 -2.319 2.481 1.00 0.00 O ATOM 380 CB ASN A 24 3.780 -5.171 3.068 1.00 0.00 C ATOM 381 CG ASN A 24 3.166 -6.590 3.072 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.432 -6.969 2.159 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.411 -7.429 4.106 1.00 0.00 N ATOM 0 H ASN A 24 3.676 -5.744 -0.029 1.00 0.00 H new ATOM 0 HA ASN A 24 2.522 -4.701 1.460 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.839 -5.214 3.323 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.297 -4.545 3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.990 -8.358 4.120 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.017 -7.132 4.871 1.00 0.00 H new ATOM 390 N LYS A 25 3.651 -2.603 0.260 1.00 0.00 N ATOM 391 CA LYS A 25 3.723 -1.242 -0.227 1.00 0.00 C ATOM 392 C LYS A 25 2.417 -0.941 -0.946 1.00 0.00 C ATOM 393 O LYS A 25 1.816 -1.855 -1.519 1.00 0.00 O ATOM 394 CB LYS A 25 4.921 -1.125 -1.234 1.00 0.00 C ATOM 395 CG LYS A 25 6.090 -0.306 -0.687 1.00 0.00 C ATOM 396 CD LYS A 25 7.254 -0.172 -1.669 1.00 0.00 C ATOM 397 CE LYS A 25 8.036 -1.463 -1.913 1.00 0.00 C ATOM 398 NZ LYS A 25 9.148 -1.196 -2.848 1.00 0.00 N ATOM 0 H LYS A 25 3.492 -3.257 -0.507 1.00 0.00 H new ATOM 0 HA LYS A 25 3.876 -0.539 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.273 -2.125 -1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.567 -0.668 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.733 0.689 -0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.451 -0.771 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.868 0.188 -2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.941 0.588 -1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.424 -1.849 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.377 -2.228 -2.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.680 -2.074 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.767 -0.846 -3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.781 -0.480 -2.439 1.00 0.00 H new ATOM 412 N CYS A 26 1.994 0.357 -0.939 1.00 0.00 N ATOM 413 CA CYS A 26 0.851 0.950 -1.656 1.00 0.00 C ATOM 414 C CYS A 26 1.189 1.253 -3.122 1.00 0.00 C ATOM 415 O CYS A 26 2.281 1.740 -3.425 1.00 0.00 O ATOM 416 CB CYS A 26 0.426 2.305 -1.024 1.00 0.00 C ATOM 417 SG CYS A 26 -0.271 2.142 0.639 1.00 0.00 S ATOM 0 H CYS A 26 2.488 1.059 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 26 0.052 0.212 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.293 2.965 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.309 2.784 -1.671 1.00 0.00 H new ATOM 422 N VAL A 27 0.247 0.962 -4.061 1.00 0.00 N ATOM 423 CA VAL A 27 0.473 1.087 -5.512 1.00 0.00 C ATOM 424 C VAL A 27 0.125 2.496 -6.112 1.00 0.00 C ATOM 425 O VAL A 27 -0.889 2.733 -6.765 1.00 0.00 O ATOM 426 CB VAL A 27 -0.284 0.034 -6.324 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.267 0.003 -7.771 1.00 0.00 C ATOM 428 CG2 VAL A 27 -0.116 -1.354 -5.673 1.00 0.00 C ATOM 0 H VAL A 27 -0.689 0.634 -3.823 1.00 0.00 H new ATOM 0 HA VAL A 27 1.548 0.933 -5.601 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.343 0.290 -6.344 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.272 -0.747 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.134 0.982 -8.232 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.328 -0.247 -7.751 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.658 -2.098 -6.257 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.942 -1.616 -5.643 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.513 -1.330 -4.658 1.00 0.00 H new HETATM 438 N NH2 A 28 1.009 3.498 -5.933 1.00 0.00 N TER 441 NH2 A 28