USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 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 Set 1.1: A 21 ASN : amide:sc= 1.4 K(o=0.87,f=-17!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -149:sc= -0.532 (180deg=-0.791) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.567 X(o=-0.76,f=-0.32) USER MOD Set 2.2: A 24 ASN : amide:sc= -0.195 X(o=-0.76,f=-1.1) USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.284 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.02 K(o=-0.02,f=-0.98) USER MOD Single : A 6 GLN : amide:sc= -0.969 K(o=-0.97,f=-3!) USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.0872 (180deg=-0.191) USER MOD Single : A 11 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.1) USER MOD Single : A 17 SER OG : rot 145:sc= 1.16 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.957 9.650 3.846 1.00 0.00 N ATOM 2 CA CYS A 1 -4.585 8.278 3.330 1.00 0.00 C ATOM 3 C CYS A 1 -3.085 8.179 3.234 1.00 0.00 C ATOM 4 O CYS A 1 -2.399 9.162 3.509 1.00 0.00 O ATOM 5 CB CYS A 1 -5.298 7.989 1.948 1.00 0.00 C ATOM 6 SG CYS A 1 -5.200 9.292 0.647 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.584 9.553 4.670 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.095 10.161 4.125 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.447 10.181 3.098 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.933 7.512 4.023 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.875 7.072 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.351 7.793 2.148 1.00 0.00 H new ATOM 13 N ARG A 2 -2.556 6.997 2.824 1.00 0.00 N ATOM 14 CA ARG A 2 -1.143 6.721 2.627 1.00 0.00 C ATOM 15 C ARG A 2 -0.698 6.952 1.192 1.00 0.00 C ATOM 16 O ARG A 2 -1.468 6.775 0.244 1.00 0.00 O ATOM 17 CB ARG A 2 -0.870 5.271 3.026 1.00 0.00 C ATOM 18 CG ARG A 2 0.620 4.911 3.123 1.00 0.00 C ATOM 19 CD ARG A 2 0.954 3.520 3.729 1.00 0.00 C ATOM 20 NE ARG A 2 -0.319 2.943 4.314 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.479 2.595 5.603 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.511 2.146 6.357 1.00 0.00 N ATOM 23 NH2 ARG A 2 -1.654 2.624 6.228 1.00 0.00 N ATOM 0 H ARG A 2 -3.143 6.188 2.618 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.573 7.411 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.342 5.077 3.989 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.344 4.611 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.050 4.960 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.118 5.674 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.355 2.857 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.719 3.614 4.500 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.111 2.809 3.685 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.448 2.051 5.965 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.337 1.895 7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.491 2.921 5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.717 2.349 7.208 1.00 0.00 H new ATOM 37 N ILE A 3 0.578 7.386 1.019 1.00 0.00 N ATOM 38 CA ILE A 3 1.163 7.796 -0.249 1.00 0.00 C ATOM 39 C ILE A 3 1.847 6.672 -1.055 1.00 0.00 C ATOM 40 O ILE A 3 2.159 5.618 -0.503 1.00 0.00 O ATOM 41 CB ILE A 3 2.136 8.968 -0.004 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.398 8.578 0.818 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.338 10.127 0.640 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.407 9.722 0.975 1.00 0.00 C ATOM 0 H ILE A 3 1.236 7.456 1.796 1.00 0.00 H new ATOM 0 HA ILE A 3 0.329 8.107 -0.879 1.00 0.00 H new ATOM 0 HB ILE A 3 2.545 9.287 -0.963 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.087 8.241 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.890 7.735 0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.005 10.970 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.539 10.437 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.908 9.792 1.584 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.260 9.377 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.747 10.045 -0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.932 10.559 1.487 1.00 0.00 H new HETATM 56 N HYP A 4 2.128 6.848 -2.378 1.00 0.00 N HETATM 57 CA HYP A 4 2.729 5.845 -3.272 1.00 0.00 C HETATM 58 C HYP A 4 4.152 5.393 -2.913 1.00 0.00 C HETATM 59 O HYP A 4 5.034 6.234 -2.717 1.00 0.00 O HETATM 60 CB HYP A 4 2.721 6.536 -4.667 1.00 0.00 C HETATM 61 CG HYP A 4 1.615 7.581 -4.603 1.00 0.00 C HETATM 62 CD HYP A 4 1.701 8.027 -3.145 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.363 6.958 -4.847 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.736 8.392 -2.792 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.413 8.845 -3.030 1.00 0.00 H new HETATM 0 HG HYP A 4 1.712 8.392 -5.325 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.350 7.629 -4.804 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.685 6.998 -4.880 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.531 5.813 -5.461 1.00 0.00 H new HETATM 0 HA HYP A 4 2.157 4.919 -3.211 1.00 0.00 H new ATOM 71 N ASN A 5 4.352 4.045 -2.836 1.00 0.00 N ATOM 72 CA ASN A 5 5.584 3.306 -2.583 1.00 0.00 C ATOM 73 C ASN A 5 6.051 3.312 -1.136 1.00 0.00 C ATOM 74 O ASN A 5 7.202 3.033 -0.813 1.00 0.00 O ATOM 75 CB ASN A 5 6.728 3.593 -3.587 1.00 0.00 C ATOM 76 CG ASN A 5 6.215 3.401 -5.021 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.175 2.814 -5.305 1.00 0.00 O ATOM 78 ND2 ASN A 5 6.966 3.928 -6.004 1.00 0.00 N ATOM 0 H ASN A 5 3.568 3.406 -2.965 1.00 0.00 H new ATOM 0 HA ASN A 5 5.286 2.275 -2.776 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.095 4.611 -3.455 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.568 2.924 -3.398 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.670 3.838 -6.976 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.832 4.418 -5.778 1.00 0.00 H new ATOM 85 N GLN A 6 5.101 3.575 -0.216 1.00 0.00 N ATOM 86 CA GLN A 6 5.311 3.479 1.218 1.00 0.00 C ATOM 87 C GLN A 6 4.518 2.263 1.661 1.00 0.00 C ATOM 88 O GLN A 6 3.565 1.857 1.002 1.00 0.00 O ATOM 89 CB GLN A 6 4.924 4.780 1.986 1.00 0.00 C ATOM 90 CG GLN A 6 5.956 5.230 3.063 1.00 0.00 C ATOM 91 CD GLN A 6 6.298 4.129 4.071 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.224 3.354 3.866 1.00 0.00 O ATOM 93 NE2 GLN A 6 5.582 3.995 5.205 1.00 0.00 N ATOM 0 H GLN A 6 4.155 3.864 -0.467 1.00 0.00 H new ATOM 0 HA GLN A 6 6.369 3.364 1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.796 5.587 1.265 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.959 4.628 2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.870 5.555 2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.559 6.093 3.598 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.806 4.629 5.396 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.816 3.259 5.872 1.00 0.00 H new ATOM 102 N LYS A 7 4.931 1.627 2.774 1.00 0.00 N ATOM 103 CA LYS A 7 4.422 0.374 3.305 1.00 0.00 C ATOM 104 C LYS A 7 3.010 0.327 3.918 1.00 0.00 C ATOM 105 O LYS A 7 2.720 1.069 4.857 1.00 0.00 O ATOM 106 CB LYS A 7 5.451 -0.190 4.333 1.00 0.00 C ATOM 107 CG LYS A 7 6.923 -0.184 3.876 1.00 0.00 C ATOM 108 CD LYS A 7 7.161 -0.754 2.471 1.00 0.00 C ATOM 109 CE LYS A 7 8.640 -0.969 2.163 1.00 0.00 C ATOM 110 NZ LYS A 7 8.791 -1.429 0.767 1.00 0.00 N ATOM 0 H LYS A 7 5.677 2.010 3.354 1.00 0.00 H new ATOM 0 HA LYS A 7 4.301 -0.235 2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.373 0.389 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.169 -1.214 4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.294 0.840 3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.513 -0.757 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.633 -1.703 2.374 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.735 -0.075 1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.192 -0.041 2.313 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.062 -1.705 2.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.735 -1.846 0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.065 -2.144 0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.679 -0.621 0.121 1.00 0.00 H new ATOM 124 N CYS A 8 2.141 -0.595 3.394 1.00 0.00 N ATOM 125 CA CYS A 8 0.780 -0.923 3.836 1.00 0.00 C ATOM 126 C CYS A 8 0.745 -2.386 4.253 1.00 0.00 C ATOM 127 O CYS A 8 1.736 -2.921 4.729 1.00 0.00 O ATOM 128 CB CYS A 8 -0.350 -0.617 2.779 1.00 0.00 C ATOM 129 SG CYS A 8 -0.264 -1.531 1.176 1.00 0.00 S ATOM 0 H CYS A 8 2.413 -1.162 2.591 1.00 0.00 H new ATOM 0 HA CYS A 8 0.554 -0.267 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.314 -0.832 3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.331 0.451 2.562 1.00 0.00 H new ATOM 134 N PHE A 9 -0.412 -3.059 4.065 1.00 0.00 N ATOM 135 CA PHE A 9 -0.732 -4.441 4.384 1.00 0.00 C ATOM 136 C PHE A 9 -1.980 -4.688 3.555 1.00 0.00 C ATOM 137 O PHE A 9 -2.690 -3.731 3.248 1.00 0.00 O ATOM 138 CB PHE A 9 -1.084 -4.645 5.904 1.00 0.00 C ATOM 139 CG PHE A 9 0.093 -5.133 6.698 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.962 -4.222 7.328 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.308 -6.513 6.882 1.00 0.00 C ATOM 142 CE1 PHE A 9 2.027 -4.676 8.118 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.370 -6.973 7.676 1.00 0.00 C ATOM 144 CZ PHE A 9 2.227 -6.051 8.297 1.00 0.00 C ATOM 0 H PHE A 9 -1.214 -2.589 3.644 1.00 0.00 H new ATOM 0 HA PHE A 9 0.105 -5.109 4.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.437 -3.703 6.323 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.902 -5.360 5.993 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.806 -3.161 7.201 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.351 -7.224 6.407 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.692 -3.967 8.588 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.527 -8.033 7.809 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.041 -6.402 8.913 1.00 0.00 H new ATOM 154 N GLN A 10 -2.355 -5.956 3.218 1.00 0.00 N ATOM 155 CA GLN A 10 -3.572 -6.281 2.441 1.00 0.00 C ATOM 156 C GLN A 10 -4.927 -5.995 3.122 1.00 0.00 C ATOM 157 O GLN A 10 -5.930 -5.755 2.455 1.00 0.00 O ATOM 158 CB GLN A 10 -3.562 -7.720 1.848 1.00 0.00 C ATOM 159 CG GLN A 10 -2.265 -8.090 1.090 1.00 0.00 C ATOM 160 CD GLN A 10 -1.957 -7.090 -0.027 1.00 0.00 C ATOM 161 OE1 GLN A 10 -2.742 -6.869 -0.944 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.777 -6.445 0.051 1.00 0.00 N ATOM 0 H GLN A 10 -1.814 -6.779 3.482 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.503 -5.559 1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.712 -8.434 2.657 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.408 -7.826 1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.431 -8.121 1.791 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.364 -9.090 0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.138 -6.642 0.821 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.523 -5.759 -0.660 1.00 0.00 H new ATOM 171 N HIS A 11 -4.951 -5.945 4.482 1.00 0.00 N ATOM 172 CA HIS A 11 -6.086 -5.552 5.312 1.00 0.00 C ATOM 173 C HIS A 11 -6.080 -4.056 5.686 1.00 0.00 C ATOM 174 O HIS A 11 -6.956 -3.592 6.414 1.00 0.00 O ATOM 175 CB HIS A 11 -6.105 -6.395 6.627 1.00 0.00 C ATOM 176 CG HIS A 11 -4.858 -6.255 7.478 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.794 -7.132 7.474 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.518 -5.271 8.358 1.00 0.00 C ATOM 179 CE1 HIS A 11 -2.875 -6.647 8.346 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.270 -5.520 8.902 1.00 0.00 N ATOM 0 H HIS A 11 -4.133 -6.192 5.040 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.978 -5.739 4.714 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.970 -6.100 7.221 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.238 -7.446 6.369 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.135 -4.418 8.597 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.932 -7.128 8.559 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.766 -4.954 9.585 1.00 0.00 H new ATOM 188 N LEU A 12 -5.080 -3.252 5.230 1.00 0.00 N ATOM 189 CA LEU A 12 -4.930 -1.845 5.576 1.00 0.00 C ATOM 190 C LEU A 12 -4.835 -1.080 4.268 1.00 0.00 C ATOM 191 O LEU A 12 -3.853 -0.420 3.929 1.00 0.00 O ATOM 192 CB LEU A 12 -3.750 -1.642 6.542 1.00 0.00 C ATOM 193 CG LEU A 12 -3.608 -0.263 7.199 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.760 0.072 8.156 1.00 0.00 C ATOM 195 CD2 LEU A 12 -2.298 -0.282 7.953 1.00 0.00 C ATOM 0 H LEU A 12 -4.351 -3.588 4.601 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.785 -1.457 6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.831 -2.386 7.334 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.829 -1.853 5.999 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.634 0.507 6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.599 1.060 8.587 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.702 0.064 7.608 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.798 -0.670 8.954 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.146 0.680 8.442 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.322 -1.071 8.704 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.480 -0.468 7.257 1.00 0.00 H new ATOM 207 N ASP A 13 -5.938 -1.176 3.483 1.00 0.00 N ATOM 208 CA ASP A 13 -6.173 -0.653 2.132 1.00 0.00 C ATOM 209 C ASP A 13 -6.267 0.871 1.934 1.00 0.00 C ATOM 210 O ASP A 13 -6.589 1.342 0.843 1.00 0.00 O ATOM 211 CB ASP A 13 -7.486 -1.265 1.524 1.00 0.00 C ATOM 212 CG ASP A 13 -7.536 -2.784 1.625 1.00 0.00 C ATOM 213 OD1 ASP A 13 -7.813 -3.289 2.746 1.00 0.00 O ATOM 214 OD2 ASP A 13 -7.312 -3.450 0.580 1.00 0.00 O ATOM 0 H ASP A 13 -6.761 -1.673 3.824 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.256 -0.957 1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.349 -0.843 2.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.566 -0.973 0.477 1.00 0.00 H new ATOM 219 N ASP A 14 -5.967 1.698 2.970 1.00 0.00 N ATOM 220 CA ASP A 14 -5.994 3.156 2.949 1.00 0.00 C ATOM 221 C ASP A 14 -4.740 3.781 2.321 1.00 0.00 C ATOM 222 O ASP A 14 -4.020 4.593 2.901 1.00 0.00 O ATOM 223 CB ASP A 14 -6.384 3.764 4.331 1.00 0.00 C ATOM 224 CG ASP A 14 -5.414 3.373 5.443 1.00 0.00 C ATOM 225 OD1 ASP A 14 -5.352 2.160 5.764 1.00 0.00 O ATOM 226 OD2 ASP A 14 -4.714 4.274 5.977 1.00 0.00 O ATOM 0 H ASP A 14 -5.688 1.332 3.880 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.801 3.436 2.271 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.417 4.850 4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.388 3.434 4.598 1.00 0.00 H new ATOM 231 N CYS A 15 -4.540 3.409 1.040 1.00 0.00 N ATOM 232 CA CYS A 15 -3.553 3.884 0.091 1.00 0.00 C ATOM 233 C CYS A 15 -4.333 4.828 -0.782 1.00 0.00 C ATOM 234 O CYS A 15 -5.434 4.496 -1.219 1.00 0.00 O ATOM 235 CB CYS A 15 -2.982 2.756 -0.816 1.00 0.00 C ATOM 236 SG CYS A 15 -2.062 1.500 0.105 1.00 0.00 S ATOM 0 H CYS A 15 -5.134 2.696 0.617 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.700 4.319 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.803 2.277 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.328 3.199 -1.567 1.00 0.00 H new ATOM 241 N CYS A 16 -3.801 6.039 -1.072 1.00 0.00 N ATOM 242 CA CYS A 16 -4.403 7.112 -1.868 1.00 0.00 C ATOM 243 C CYS A 16 -4.752 6.788 -3.334 1.00 0.00 C ATOM 244 O CYS A 16 -5.588 7.454 -3.935 1.00 0.00 O ATOM 245 CB CYS A 16 -3.466 8.354 -1.806 1.00 0.00 C ATOM 246 SG CYS A 16 -3.338 9.184 -0.174 1.00 0.00 S ATOM 0 H CYS A 16 -2.877 6.300 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.377 7.291 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.467 8.046 -2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.814 9.084 -2.536 1.00 0.00 H new ATOM 251 N SER A 17 -4.111 5.742 -3.904 1.00 0.00 N ATOM 252 CA SER A 17 -4.278 5.152 -5.221 1.00 0.00 C ATOM 253 C SER A 17 -5.220 3.951 -5.180 1.00 0.00 C ATOM 254 O SER A 17 -5.651 3.458 -6.218 1.00 0.00 O ATOM 255 CB SER A 17 -2.895 4.693 -5.741 1.00 0.00 C ATOM 256 OG SER A 17 -2.193 3.959 -4.728 1.00 0.00 O ATOM 0 H SER A 17 -3.388 5.248 -3.381 1.00 0.00 H new ATOM 0 HA SER A 17 -4.712 5.902 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.022 4.071 -6.627 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.308 5.560 -6.042 1.00 0.00 H new ATOM 0 HG SER A 17 -1.661 3.251 -5.147 1.00 0.00 H new ATOM 262 N ARG A 18 -5.557 3.477 -3.946 1.00 0.00 N ATOM 263 CA ARG A 18 -6.491 2.419 -3.584 1.00 0.00 C ATOM 264 C ARG A 18 -6.055 0.996 -3.957 1.00 0.00 C ATOM 265 O ARG A 18 -6.863 0.128 -4.282 1.00 0.00 O ATOM 266 CB ARG A 18 -7.960 2.806 -3.930 1.00 0.00 C ATOM 267 CG ARG A 18 -8.308 4.234 -3.411 1.00 0.00 C ATOM 268 CD ARG A 18 -9.755 4.702 -3.566 1.00 0.00 C ATOM 269 NE ARG A 18 -9.907 6.093 -2.947 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.361 7.215 -3.431 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.658 7.260 -4.552 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.481 8.338 -2.740 1.00 0.00 N ATOM 0 H ARG A 18 -5.128 3.879 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.464 2.347 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.104 2.764 -5.010 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.643 2.080 -3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.050 4.281 -2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.666 4.947 -3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.029 4.729 -4.621 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.431 3.999 -3.079 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.468 6.171 -2.099 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.509 6.410 -5.095 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.265 8.145 -4.872 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.984 8.339 -1.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.071 9.202 -3.095 1.00 0.00 H new ATOM 286 N LYS A 19 -4.721 0.738 -3.879 1.00 0.00 N ATOM 287 CA LYS A 19 -4.110 -0.548 -4.204 1.00 0.00 C ATOM 288 C LYS A 19 -2.875 -0.763 -3.345 1.00 0.00 C ATOM 289 O LYS A 19 -2.090 0.153 -3.091 1.00 0.00 O ATOM 290 CB LYS A 19 -3.671 -0.737 -5.706 1.00 0.00 C ATOM 291 CG LYS A 19 -4.785 -0.591 -6.750 1.00 0.00 C ATOM 292 CD LYS A 19 -4.334 -0.941 -8.173 1.00 0.00 C ATOM 293 CE LYS A 19 -3.314 0.035 -8.778 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.033 -0.330 -10.183 1.00 0.00 N ATOM 0 H LYS A 19 -4.043 1.440 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.899 -1.274 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.890 -0.010 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.226 -1.726 -5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.620 -1.235 -6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.155 0.434 -6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.901 -1.941 -8.167 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.211 -0.977 -8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.700 1.053 -8.729 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.392 0.015 -8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.342 0.336 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.646 -1.295 -10.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.913 -0.289 -10.735 1.00 0.00 H new ATOM 308 N CYS A 20 -2.670 -2.044 -2.936 1.00 0.00 N ATOM 309 CA CYS A 20 -1.548 -2.574 -2.171 1.00 0.00 C ATOM 310 C CYS A 20 -0.849 -3.597 -3.067 1.00 0.00 C ATOM 311 O CYS A 20 -1.405 -4.142 -4.019 1.00 0.00 O ATOM 312 CB CYS A 20 -1.956 -3.185 -0.786 1.00 0.00 C ATOM 313 SG CYS A 20 -2.170 -1.931 0.538 1.00 0.00 S ATOM 0 H CYS A 20 -3.346 -2.775 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.876 -1.758 -1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.887 -3.739 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.195 -3.902 -0.476 1.00 0.00 H new ATOM 318 N ASN A 21 0.453 -3.804 -2.789 1.00 0.00 N ATOM 319 CA ASN A 21 1.425 -4.587 -3.535 1.00 0.00 C ATOM 320 C ASN A 21 1.538 -6.010 -2.972 1.00 0.00 C ATOM 321 O ASN A 21 0.664 -6.472 -2.251 1.00 0.00 O ATOM 322 CB ASN A 21 2.692 -3.690 -3.391 1.00 0.00 C ATOM 323 CG ASN A 21 3.978 -4.023 -4.056 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.620 -5.026 -3.760 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.453 -3.143 -4.947 1.00 0.00 N ATOM 0 H ASN A 21 0.876 -3.385 -1.961 1.00 0.00 H new ATOM 0 HA ASN A 21 1.191 -4.788 -4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.411 -2.694 -3.733 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.902 -3.613 -2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.359 -3.303 -5.388 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.909 -2.313 -5.184 1.00 0.00 H new ATOM 332 N ARG A 22 2.630 -6.752 -3.276 1.00 0.00 N ATOM 333 CA ARG A 22 2.946 -8.082 -2.809 1.00 0.00 C ATOM 334 C ARG A 22 3.948 -8.067 -1.640 1.00 0.00 C ATOM 335 O ARG A 22 3.897 -8.919 -0.751 1.00 0.00 O ATOM 336 CB ARG A 22 3.301 -9.023 -4.005 1.00 0.00 C ATOM 337 CG ARG A 22 4.567 -8.888 -4.904 1.00 0.00 C ATOM 338 CD ARG A 22 4.566 -7.856 -6.050 1.00 0.00 C ATOM 339 NE ARG A 22 5.387 -6.657 -5.649 1.00 0.00 N ATOM 340 CZ ARG A 22 6.321 -6.045 -6.374 1.00 0.00 C ATOM 341 NH1 ARG A 22 6.666 -6.417 -7.582 1.00 0.00 N ATOM 342 NH2 ARG A 22 6.948 -4.995 -5.856 1.00 0.00 N ATOM 0 H ARG A 22 3.352 -6.391 -3.900 1.00 0.00 H new ATOM 0 HA ARG A 22 2.055 -8.526 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.333 -10.032 -3.593 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.448 -8.982 -4.682 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.409 -8.655 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.764 -9.866 -5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.975 -8.303 -6.956 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.545 -7.551 -6.278 1.00 0.00 H new ATOM 0 HE ARG A 22 5.207 -6.273 -4.721 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.210 -7.218 -8.019 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.390 -5.905 -8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.711 -4.671 -4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.667 -4.513 -6.396 1.00 0.00 H new ATOM 356 N PHE A 23 4.869 -7.054 -1.604 1.00 0.00 N ATOM 357 CA PHE A 23 5.908 -6.780 -0.598 1.00 0.00 C ATOM 358 C PHE A 23 5.412 -5.995 0.632 1.00 0.00 C ATOM 359 O PHE A 23 6.139 -5.788 1.606 1.00 0.00 O ATOM 360 CB PHE A 23 7.051 -5.927 -1.266 1.00 0.00 C ATOM 361 CG PHE A 23 7.900 -6.657 -2.285 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.831 -8.042 -2.542 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.868 -5.907 -2.980 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.687 -8.649 -3.475 1.00 0.00 C ATOM 365 CE2 PHE A 23 9.734 -6.504 -3.912 1.00 0.00 C ATOM 366 CZ PHE A 23 9.638 -7.878 -4.161 1.00 0.00 C ATOM 0 H PHE A 23 4.892 -6.357 -2.349 1.00 0.00 H new ATOM 0 HA PHE A 23 6.248 -7.755 -0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.599 -5.061 -1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.704 -5.548 -0.480 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.108 -8.645 -2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.947 -4.846 -2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.613 -9.710 -3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.468 -5.907 -4.432 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.295 -8.344 -4.880 1.00 0.00 H new ATOM 376 N ASN A 24 4.136 -5.529 0.569 1.00 0.00 N ATOM 377 CA ASN A 24 3.393 -4.737 1.547 1.00 0.00 C ATOM 378 C ASN A 24 3.765 -3.263 1.490 1.00 0.00 C ATOM 379 O ASN A 24 4.274 -2.638 2.411 1.00 0.00 O ATOM 380 CB ASN A 24 3.353 -5.355 2.969 1.00 0.00 C ATOM 381 CG ASN A 24 2.590 -6.666 2.833 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.398 -6.514 2.576 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.120 -7.906 2.961 1.00 0.00 N ATOM 0 H ASN A 24 3.561 -5.725 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 24 2.347 -4.778 1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.360 -5.527 3.349 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.857 -4.686 3.672 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.528 -8.728 2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.111 -8.017 3.174 1.00 0.00 H new ATOM 390 N LYS A 25 3.490 -2.707 0.296 1.00 0.00 N ATOM 391 CA LYS A 25 3.721 -1.370 -0.182 1.00 0.00 C ATOM 392 C LYS A 25 2.419 -0.901 -0.823 1.00 0.00 C ATOM 393 O LYS A 25 1.713 -1.710 -1.428 1.00 0.00 O ATOM 394 CB LYS A 25 4.882 -1.489 -1.230 1.00 0.00 C ATOM 395 CG LYS A 25 5.452 -0.228 -1.875 1.00 0.00 C ATOM 396 CD LYS A 25 6.529 -0.432 -2.976 1.00 0.00 C ATOM 397 CE LYS A 25 7.635 -1.491 -2.761 1.00 0.00 C ATOM 398 NZ LYS A 25 7.180 -2.842 -3.163 1.00 0.00 N ATOM 0 H LYS A 25 3.047 -3.270 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 25 4.002 -0.656 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.708 -2.007 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.530 -2.135 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.626 0.336 -2.308 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.883 0.391 -1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.010 -0.683 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.020 0.528 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.519 -1.217 -3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.930 -1.503 -1.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.652 -3.557 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.150 -2.913 -3.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.418 -3.006 -4.162 1.00 0.00 H new ATOM 412 N CYS A 26 2.086 0.416 -0.731 1.00 0.00 N ATOM 413 CA CYS A 26 0.995 1.122 -1.425 1.00 0.00 C ATOM 414 C CYS A 26 1.426 1.395 -2.870 1.00 0.00 C ATOM 415 O CYS A 26 2.469 2.009 -3.101 1.00 0.00 O ATOM 416 CB CYS A 26 0.678 2.511 -0.784 1.00 0.00 C ATOM 417 SG CYS A 26 -0.364 2.428 0.695 1.00 0.00 S ATOM 0 H CYS A 26 2.614 1.046 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 26 0.111 0.487 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.616 3.002 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.185 3.137 -1.527 1.00 0.00 H new ATOM 422 N VAL A 27 0.641 0.921 -3.869 1.00 0.00 N ATOM 423 CA VAL A 27 1.042 1.033 -5.274 1.00 0.00 C ATOM 424 C VAL A 27 0.890 2.482 -5.801 1.00 0.00 C ATOM 425 O VAL A 27 -0.239 2.927 -5.954 1.00 0.00 O ATOM 426 CB VAL A 27 0.235 0.147 -6.220 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.871 0.179 -7.628 1.00 0.00 C ATOM 428 CG2 VAL A 27 0.190 -1.301 -5.713 1.00 0.00 C ATOM 0 H VAL A 27 -0.259 0.465 -3.721 1.00 0.00 H new ATOM 0 HA VAL A 27 2.083 0.711 -5.273 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.784 0.530 -6.263 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.294 -0.454 -8.302 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.873 1.202 -8.003 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.896 -0.189 -7.573 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.391 -1.911 -6.405 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.204 -1.695 -5.646 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.275 -1.327 -4.728 1.00 0.00 H new HETATM 438 N NH2 A 28 1.962 3.248 -6.099 1.00 0.00 N TER 441 NH2 A 28