USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 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+ -110:sc= 0.0522 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.71 K(o=0.71,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -0.0211 (180deg=-0.177) USER MOD Single : A 10 GLN : amide:sc= 0.688 K(o=0.69,f=-0.062) USER MOD Single : A 11 HIS : no HE2:sc= -0.452 K(o=-0.45,f=-1.1) USER MOD Single : A 17 SER OG : rot 157:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.19 K(o=0.19,f=-0.63) USER MOD Single : A 24 ASN : amide:sc= 1.09 K(o=1.1,f=-0.059) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.0328 (180deg=-0.822) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.551 8.761 4.336 1.00 0.00 N ATOM 2 CA CYS A 1 -3.212 7.572 3.476 1.00 0.00 C ATOM 3 C CYS A 1 -1.732 7.312 3.414 1.00 0.00 C ATOM 4 O CYS A 1 -0.918 8.153 3.782 1.00 0.00 O ATOM 5 CB CYS A 1 -3.714 7.792 1.988 1.00 0.00 C ATOM 6 SG CYS A 1 -3.028 9.261 1.112 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.021 8.438 5.206 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.679 9.271 4.583 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.188 9.397 3.814 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.711 6.720 3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.470 6.902 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.801 7.876 2.001 1.00 0.00 H new ATOM 13 N ARG A 2 -1.370 6.149 2.827 1.00 0.00 N ATOM 14 CA ARG A 2 -0.023 5.772 2.434 1.00 0.00 C ATOM 15 C ARG A 2 0.109 6.001 0.930 1.00 0.00 C ATOM 16 O ARG A 2 -0.795 5.720 0.145 1.00 0.00 O ATOM 17 CB ARG A 2 0.241 4.311 2.863 1.00 0.00 C ATOM 18 CG ARG A 2 0.611 4.281 4.346 1.00 0.00 C ATOM 19 CD ARG A 2 0.073 3.106 5.165 1.00 0.00 C ATOM 20 NE ARG A 2 -1.412 3.343 5.391 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.892 3.915 6.511 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.155 4.709 7.280 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.124 3.682 6.940 1.00 0.00 N ATOM 0 H ARG A 2 -2.053 5.423 2.611 1.00 0.00 H new ATOM 0 HA ARG A 2 0.735 6.379 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.645 3.701 2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.047 3.884 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.698 4.282 4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.257 5.205 4.804 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.235 2.166 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.598 3.031 6.117 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.070 3.057 4.666 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.186 4.905 7.030 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.558 5.122 8.121 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.736 3.055 6.418 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.460 4.130 7.792 1.00 0.00 H new ATOM 37 N ILE A 3 1.256 6.569 0.481 1.00 0.00 N ATOM 38 CA ILE A 3 1.562 6.952 -0.887 1.00 0.00 C ATOM 39 C ILE A 3 2.298 5.830 -1.628 1.00 0.00 C ATOM 40 O ILE A 3 2.599 4.823 -0.988 1.00 0.00 O ATOM 41 CB ILE A 3 2.380 8.243 -0.837 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.461 8.269 0.286 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.392 9.419 -0.765 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.048 8.755 1.696 1.00 0.00 C ATOM 0 H ILE A 3 2.027 6.777 1.116 1.00 0.00 H new ATOM 0 HA ILE A 3 0.643 7.125 -1.447 1.00 0.00 H new ATOM 0 HB ILE A 3 2.978 8.321 -1.745 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.859 7.259 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.280 8.902 -0.056 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.945 10.357 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.751 9.410 -1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.778 9.324 0.131 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.910 8.714 2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.685 9.781 1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.258 8.113 2.085 1.00 0.00 H new HETATM 56 N HYP A 4 2.633 5.863 -2.943 1.00 0.00 N HETATM 57 CA HYP A 4 3.207 4.721 -3.683 1.00 0.00 C HETATM 58 C HYP A 4 4.673 4.362 -3.381 1.00 0.00 C HETATM 59 O HYP A 4 5.426 4.056 -4.300 1.00 0.00 O HETATM 60 CB HYP A 4 2.985 5.086 -5.176 1.00 0.00 C HETATM 61 CG HYP A 4 1.926 6.196 -5.189 1.00 0.00 C HETATM 62 CD HYP A 4 2.193 6.913 -3.865 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.620 5.638 -5.166 1.00 0.00 O HETATM 0 HD23 HYP A 4 1.295 7.409 -3.497 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.957 7.682 -3.980 1.00 0.00 H new HETATM 0 HG HYP A 4 1.980 6.836 -6.070 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.044 6.359 -5.173 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.913 5.427 -5.636 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.648 4.219 -5.743 1.00 0.00 H new HETATM 0 HA HYP A 4 2.709 3.803 -3.370 1.00 0.00 H new ATOM 71 N ASN A 5 5.042 4.390 -2.092 1.00 0.00 N ATOM 72 CA ASN A 5 6.339 4.098 -1.520 1.00 0.00 C ATOM 73 C ASN A 5 6.203 4.340 -0.035 1.00 0.00 C ATOM 74 O ASN A 5 6.986 5.053 0.591 1.00 0.00 O ATOM 75 CB ASN A 5 7.584 4.827 -2.171 1.00 0.00 C ATOM 76 CG ASN A 5 7.472 6.343 -2.372 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.564 6.854 -3.478 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.343 7.130 -1.290 1.00 0.00 N ATOM 0 H ASN A 5 4.369 4.642 -1.368 1.00 0.00 H new ATOM 0 HA ASN A 5 6.591 3.061 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.456 4.631 -1.548 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.776 4.369 -3.141 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.323 8.144 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.265 6.713 -0.362 1.00 0.00 H new ATOM 85 N GLN A 6 5.171 3.724 0.574 1.00 0.00 N ATOM 86 CA GLN A 6 4.937 3.747 1.997 1.00 0.00 C ATOM 87 C GLN A 6 4.399 2.362 2.244 1.00 0.00 C ATOM 88 O GLN A 6 3.867 1.725 1.333 1.00 0.00 O ATOM 89 CB GLN A 6 4.011 4.902 2.457 1.00 0.00 C ATOM 90 CG GLN A 6 4.697 5.855 3.466 1.00 0.00 C ATOM 91 CD GLN A 6 4.914 5.163 4.822 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.831 4.377 5.038 1.00 0.00 O ATOM 93 NE2 GLN A 6 4.031 5.391 5.815 1.00 0.00 N ATOM 0 H GLN A 6 4.471 3.189 0.061 1.00 0.00 H new ATOM 0 HA GLN A 6 5.827 3.961 2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.690 5.473 1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.114 4.483 2.912 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.655 6.185 3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.085 6.746 3.603 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.256 6.039 5.670 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.138 4.916 6.711 1.00 0.00 H new ATOM 102 N LYS A 7 4.592 1.813 3.460 1.00 0.00 N ATOM 103 CA LYS A 7 4.292 0.420 3.746 1.00 0.00 C ATOM 104 C LYS A 7 2.954 0.208 4.464 1.00 0.00 C ATOM 105 O LYS A 7 2.686 0.773 5.520 1.00 0.00 O ATOM 106 CB LYS A 7 5.504 -0.222 4.479 1.00 0.00 C ATOM 107 CG LYS A 7 6.577 -0.836 3.540 1.00 0.00 C ATOM 108 CD LYS A 7 7.351 0.122 2.600 1.00 0.00 C ATOM 109 CE LYS A 7 8.327 -0.608 1.667 1.00 0.00 C ATOM 110 NZ LYS A 7 9.283 -1.438 2.426 1.00 0.00 N ATOM 0 H LYS A 7 4.959 2.330 4.259 1.00 0.00 H new ATOM 0 HA LYS A 7 4.148 -0.099 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.977 0.536 5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.137 -1.001 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.306 -1.357 4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.089 -1.589 2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.638 0.687 2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.904 0.844 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.768 -1.237 0.974 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.872 0.121 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.019 -1.795 1.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.724 -0.864 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.781 -2.240 2.856 1.00 0.00 H new ATOM 124 N CYS A 8 2.088 -0.632 3.853 1.00 0.00 N ATOM 125 CA CYS A 8 0.741 -1.002 4.252 1.00 0.00 C ATOM 126 C CYS A 8 0.522 -2.505 4.298 1.00 0.00 C ATOM 127 O CYS A 8 1.197 -3.286 3.629 1.00 0.00 O ATOM 128 CB CYS A 8 -0.302 -0.422 3.233 1.00 0.00 C ATOM 129 SG CYS A 8 -0.067 -0.940 1.487 1.00 0.00 S ATOM 0 H CYS A 8 2.355 -1.104 2.989 1.00 0.00 H new ATOM 0 HA CYS A 8 0.608 -0.593 5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.301 -0.720 3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.264 0.666 3.280 1.00 0.00 H new ATOM 134 N PHE A 9 -0.513 -2.901 5.085 1.00 0.00 N ATOM 135 CA PHE A 9 -1.068 -4.247 5.228 1.00 0.00 C ATOM 136 C PHE A 9 -2.075 -4.489 4.096 1.00 0.00 C ATOM 137 O PHE A 9 -2.667 -3.547 3.585 1.00 0.00 O ATOM 138 CB PHE A 9 -1.776 -4.508 6.605 1.00 0.00 C ATOM 139 CG PHE A 9 -0.951 -4.307 7.860 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.435 -4.036 7.884 1.00 0.00 C ATOM 141 CD2 PHE A 9 -1.611 -4.463 9.097 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.130 -3.930 9.100 1.00 0.00 C ATOM 143 CE2 PHE A 9 -0.924 -4.360 10.316 1.00 0.00 C ATOM 144 CZ PHE A 9 0.449 -4.094 10.316 1.00 0.00 C ATOM 0 H PHE A 9 -1.007 -2.230 5.673 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.226 -4.937 5.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.647 -3.855 6.666 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.146 -5.533 6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.968 -3.908 6.954 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.672 -4.667 9.106 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.190 -3.722 9.099 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.453 -4.485 11.249 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.984 -4.015 11.251 1.00 0.00 H new ATOM 154 N GLN A 10 -2.303 -5.758 3.660 1.00 0.00 N ATOM 155 CA GLN A 10 -3.181 -6.122 2.527 1.00 0.00 C ATOM 156 C GLN A 10 -4.691 -5.870 2.720 1.00 0.00 C ATOM 157 O GLN A 10 -5.410 -5.555 1.778 1.00 0.00 O ATOM 158 CB GLN A 10 -2.933 -7.586 2.021 1.00 0.00 C ATOM 159 CG GLN A 10 -1.453 -7.944 1.704 1.00 0.00 C ATOM 160 CD GLN A 10 -0.872 -7.104 0.557 1.00 0.00 C ATOM 161 OE1 GLN A 10 -1.502 -6.792 -0.442 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.404 -6.710 0.655 1.00 0.00 N ATOM 0 H GLN A 10 -1.869 -6.570 4.100 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.874 -5.413 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.303 -8.280 2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.528 -7.747 1.122 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.848 -7.797 2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.387 -9.001 1.445 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.952 -6.957 1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.828 -6.163 -0.094 1.00 0.00 H new ATOM 171 N HIS A 11 -5.174 -5.966 3.989 1.00 0.00 N ATOM 172 CA HIS A 11 -6.546 -5.722 4.442 1.00 0.00 C ATOM 173 C HIS A 11 -6.735 -4.299 4.990 1.00 0.00 C ATOM 174 O HIS A 11 -7.415 -4.077 5.992 1.00 0.00 O ATOM 175 CB HIS A 11 -6.910 -6.770 5.539 1.00 0.00 C ATOM 176 CG HIS A 11 -5.781 -6.989 6.521 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.017 -8.135 6.570 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.214 -6.129 7.414 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.030 -7.915 7.472 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.106 -6.712 8.002 1.00 0.00 N ATOM 0 H HIS A 11 -4.565 -6.234 4.762 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.210 -5.823 3.583 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.797 -6.436 6.077 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.164 -7.717 5.063 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -5.166 -8.987 6.030 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.578 -5.135 7.631 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.271 -8.640 7.726 1.00 0.00 H new ATOM 188 N LEU A 12 -6.112 -3.299 4.328 1.00 0.00 N ATOM 189 CA LEU A 12 -6.123 -1.882 4.659 1.00 0.00 C ATOM 190 C LEU A 12 -6.584 -1.089 3.446 1.00 0.00 C ATOM 191 O LEU A 12 -6.014 -1.217 2.363 1.00 0.00 O ATOM 192 CB LEU A 12 -4.694 -1.513 5.062 1.00 0.00 C ATOM 193 CG LEU A 12 -4.348 -0.112 5.596 1.00 0.00 C ATOM 194 CD1 LEU A 12 -5.317 0.461 6.645 1.00 0.00 C ATOM 195 CD2 LEU A 12 -2.976 -0.289 6.239 1.00 0.00 C ATOM 0 H LEU A 12 -5.555 -3.487 3.495 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.808 -1.656 5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.385 -2.228 5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.064 -1.684 4.189 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.397 0.600 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.978 1.451 6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.316 0.537 6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.345 -0.198 7.513 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.642 0.663 6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.041 -1.028 7.038 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.263 -0.629 5.488 1.00 0.00 H new ATOM 207 N ASP A 13 -7.654 -0.258 3.589 1.00 0.00 N ATOM 208 CA ASP A 13 -8.224 0.588 2.546 1.00 0.00 C ATOM 209 C ASP A 13 -7.485 1.921 2.314 1.00 0.00 C ATOM 210 O ASP A 13 -7.564 2.494 1.228 1.00 0.00 O ATOM 211 CB ASP A 13 -9.773 0.790 2.751 1.00 0.00 C ATOM 212 CG ASP A 13 -10.170 1.558 4.027 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.851 1.041 5.132 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.790 2.649 3.921 1.00 0.00 O ATOM 0 H ASP A 13 -8.150 -0.169 4.476 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.073 0.036 1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.172 1.322 1.887 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.252 -0.189 2.771 1.00 0.00 H new ATOM 219 N ASP A 14 -6.731 2.448 3.320 1.00 0.00 N ATOM 220 CA ASP A 14 -6.034 3.728 3.280 1.00 0.00 C ATOM 221 C ASP A 14 -4.685 3.757 2.533 1.00 0.00 C ATOM 222 O ASP A 14 -3.660 4.233 3.020 1.00 0.00 O ATOM 223 CB ASP A 14 -5.949 4.311 4.721 1.00 0.00 C ATOM 224 CG ASP A 14 -7.371 4.430 5.294 1.00 0.00 C ATOM 225 OD1 ASP A 14 -8.128 5.310 4.803 1.00 0.00 O ATOM 226 OD2 ASP A 14 -7.707 3.634 6.210 1.00 0.00 O ATOM 0 H ASP A 14 -6.599 1.960 4.206 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.640 4.379 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.340 3.665 5.354 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.466 5.288 4.705 1.00 0.00 H new ATOM 231 N CYS A 15 -4.716 3.322 1.250 1.00 0.00 N ATOM 232 CA CYS A 15 -3.645 3.485 0.268 1.00 0.00 C ATOM 233 C CYS A 15 -4.195 4.524 -0.655 1.00 0.00 C ATOM 234 O CYS A 15 -5.338 4.420 -1.085 1.00 0.00 O ATOM 235 CB CYS A 15 -3.343 2.235 -0.606 1.00 0.00 C ATOM 236 SG CYS A 15 -2.004 1.258 0.066 1.00 0.00 S ATOM 0 H CYS A 15 -5.524 2.831 0.868 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.715 3.711 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.239 1.619 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.089 2.552 -1.617 1.00 0.00 H new ATOM 241 N CYS A 16 -3.417 5.579 -1.005 1.00 0.00 N ATOM 242 CA CYS A 16 -3.880 6.692 -1.850 1.00 0.00 C ATOM 243 C CYS A 16 -4.226 6.389 -3.320 1.00 0.00 C ATOM 244 O CYS A 16 -4.785 7.235 -4.011 1.00 0.00 O ATOM 245 CB CYS A 16 -2.994 7.972 -1.687 1.00 0.00 C ATOM 246 SG CYS A 16 -3.876 9.258 -0.731 1.00 0.00 S ATOM 0 H CYS A 16 -2.447 5.675 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.867 6.895 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.063 7.713 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.727 8.362 -2.669 1.00 0.00 H new ATOM 251 N SER A 17 -3.940 5.147 -3.781 1.00 0.00 N ATOM 252 CA SER A 17 -4.269 4.546 -5.059 1.00 0.00 C ATOM 253 C SER A 17 -5.446 3.563 -4.969 1.00 0.00 C ATOM 254 O SER A 17 -5.989 3.190 -6.007 1.00 0.00 O ATOM 255 CB SER A 17 -3.027 3.790 -5.612 1.00 0.00 C ATOM 256 OG SER A 17 -2.497 2.827 -4.679 1.00 0.00 O ATOM 0 H SER A 17 -3.422 4.492 -3.195 1.00 0.00 H new ATOM 0 HA SER A 17 -4.564 5.357 -5.725 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.299 3.281 -6.537 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.250 4.512 -5.862 1.00 0.00 H new ATOM 0 HG SER A 17 -1.988 2.145 -5.166 1.00 0.00 H new ATOM 262 N ARG A 18 -5.813 3.142 -3.730 1.00 0.00 N ATOM 263 CA ARG A 18 -6.820 2.193 -3.287 1.00 0.00 C ATOM 264 C ARG A 18 -6.158 0.964 -2.690 1.00 0.00 C ATOM 265 O ARG A 18 -6.434 0.639 -1.542 1.00 0.00 O ATOM 266 CB ARG A 18 -8.008 1.825 -4.262 1.00 0.00 C ATOM 267 CG ARG A 18 -8.917 0.604 -3.905 1.00 0.00 C ATOM 268 CD ARG A 18 -9.595 0.594 -2.517 1.00 0.00 C ATOM 269 NE ARG A 18 -9.902 -0.855 -2.169 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.245 -1.555 -1.235 1.00 0.00 C ATOM 271 NH1 ARG A 18 -8.154 -1.119 -0.616 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.671 -2.768 -0.911 1.00 0.00 N ATOM 0 H ARG A 18 -5.328 3.527 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.363 2.753 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.650 2.702 -4.348 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.582 1.644 -5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.700 0.536 -4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.313 -0.300 -3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.940 1.038 -1.767 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.510 1.187 -2.533 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.653 -1.321 -2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.771 -0.202 -0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.700 -1.701 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.492 -3.160 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.178 -3.309 -0.201 1.00 0.00 H new ATOM 286 N LYS A 19 -5.301 0.230 -3.438 1.00 0.00 N ATOM 287 CA LYS A 19 -4.747 -1.071 -3.059 1.00 0.00 C ATOM 288 C LYS A 19 -3.233 -1.087 -2.888 1.00 0.00 C ATOM 289 O LYS A 19 -2.496 -0.359 -3.552 1.00 0.00 O ATOM 290 CB LYS A 19 -5.123 -2.134 -4.170 1.00 0.00 C ATOM 291 CG LYS A 19 -6.441 -2.911 -3.947 1.00 0.00 C ATOM 292 CD LYS A 19 -6.471 -3.931 -2.778 1.00 0.00 C ATOM 293 CE LYS A 19 -5.271 -4.896 -2.627 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.029 -5.659 -3.875 1.00 0.00 N ATOM 0 H LYS A 19 -4.972 0.546 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.180 -1.308 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.185 -1.621 -5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.308 -2.854 -4.246 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.238 -2.185 -3.783 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.679 -3.444 -4.867 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.568 -3.371 -1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.373 -4.534 -2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.377 -4.329 -2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.460 -5.588 -1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.218 -6.296 -3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.874 -6.218 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.825 -4.998 -4.652 1.00 0.00 H new ATOM 308 N CYS A 20 -2.747 -2.030 -2.019 1.00 0.00 N ATOM 309 CA CYS A 20 -1.377 -2.458 -1.741 1.00 0.00 C ATOM 310 C CYS A 20 -0.895 -3.550 -2.717 1.00 0.00 C ATOM 311 O CYS A 20 -1.656 -4.144 -3.476 1.00 0.00 O ATOM 312 CB CYS A 20 -1.247 -3.085 -0.303 1.00 0.00 C ATOM 313 SG CYS A 20 -1.766 -1.959 1.019 1.00 0.00 S ATOM 0 H CYS A 20 -3.401 -2.557 -1.440 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.775 -1.555 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.848 -3.993 -0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.211 -3.379 -0.135 1.00 0.00 H new ATOM 318 N ASN A 21 0.422 -3.876 -2.671 1.00 0.00 N ATOM 319 CA ASN A 21 1.030 -4.948 -3.459 1.00 0.00 C ATOM 320 C ASN A 21 2.042 -5.755 -2.635 1.00 0.00 C ATOM 321 O ASN A 21 2.139 -5.619 -1.411 1.00 0.00 O ATOM 322 CB ASN A 21 1.577 -4.462 -4.856 1.00 0.00 C ATOM 323 CG ASN A 21 2.854 -3.604 -4.860 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.884 -4.107 -5.277 1.00 0.00 O ATOM 325 ND2 ASN A 21 2.893 -2.336 -4.422 1.00 0.00 N ATOM 0 H ASN A 21 1.089 -3.388 -2.074 1.00 0.00 H new ATOM 0 HA ASN A 21 0.232 -5.644 -3.716 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.762 -5.344 -5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.788 -3.892 -5.346 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.770 -1.816 -4.443 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.045 -1.892 -4.068 1.00 0.00 H new ATOM 332 N ARG A 22 2.828 -6.625 -3.335 1.00 0.00 N ATOM 333 CA ARG A 22 3.880 -7.542 -2.847 1.00 0.00 C ATOM 334 C ARG A 22 4.979 -6.990 -1.929 1.00 0.00 C ATOM 335 O ARG A 22 5.439 -7.646 -0.997 1.00 0.00 O ATOM 336 CB ARG A 22 4.510 -8.354 -4.043 1.00 0.00 C ATOM 337 CG ARG A 22 5.685 -7.790 -4.935 1.00 0.00 C ATOM 338 CD ARG A 22 7.057 -8.469 -4.740 1.00 0.00 C ATOM 339 NE ARG A 22 7.574 -7.954 -3.436 1.00 0.00 N ATOM 340 CZ ARG A 22 8.295 -8.666 -2.578 1.00 0.00 C ATOM 341 NH1 ARG A 22 9.162 -9.579 -2.980 1.00 0.00 N ATOM 342 NH2 ARG A 22 8.066 -8.462 -1.289 1.00 0.00 N ATOM 0 H ARG A 22 2.724 -6.702 -4.347 1.00 0.00 H new ATOM 0 HA ARG A 22 3.321 -8.186 -2.168 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.862 -9.297 -3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.691 -8.592 -4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.399 -7.884 -5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.794 -6.725 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.959 -9.554 -4.722 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.736 -8.223 -5.556 1.00 0.00 H new ATOM 0 HE ARG A 22 7.358 -6.989 -3.188 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.293 -9.754 -3.976 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.700 -10.108 -2.294 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.363 -7.783 -0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.593 -8.984 -0.589 1.00 0.00 H new ATOM 356 N PHE A 23 5.441 -5.740 -2.180 1.00 0.00 N ATOM 357 CA PHE A 23 6.491 -5.005 -1.467 1.00 0.00 C ATOM 358 C PHE A 23 6.005 -4.275 -0.205 1.00 0.00 C ATOM 359 O PHE A 23 6.723 -3.482 0.404 1.00 0.00 O ATOM 360 CB PHE A 23 7.033 -3.897 -2.431 1.00 0.00 C ATOM 361 CG PHE A 23 7.809 -4.451 -3.589 1.00 0.00 C ATOM 362 CD1 PHE A 23 9.043 -5.086 -3.366 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.368 -4.274 -4.915 1.00 0.00 C ATOM 364 CE1 PHE A 23 9.809 -5.555 -4.443 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.129 -4.751 -5.994 1.00 0.00 C ATOM 366 CZ PHE A 23 9.353 -5.389 -5.758 1.00 0.00 C ATOM 0 H PHE A 23 5.054 -5.187 -2.945 1.00 0.00 H new ATOM 0 HA PHE A 23 7.234 -5.743 -1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.195 -3.312 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.670 -3.214 -1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.404 -5.214 -2.356 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.434 -3.766 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.753 -6.046 -4.259 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.771 -4.626 -7.005 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.944 -5.752 -6.586 1.00 0.00 H new ATOM 376 N ASN A 24 4.697 -4.466 0.135 1.00 0.00 N ATOM 377 CA ASN A 24 3.902 -3.808 1.182 1.00 0.00 C ATOM 378 C ASN A 24 3.511 -2.398 0.801 1.00 0.00 C ATOM 379 O ASN A 24 3.032 -1.620 1.608 1.00 0.00 O ATOM 380 CB ASN A 24 4.513 -3.833 2.619 1.00 0.00 C ATOM 381 CG ASN A 24 4.197 -5.151 3.242 1.00 0.00 C ATOM 382 OD1 ASN A 24 4.988 -6.076 3.209 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.031 -5.279 3.893 1.00 0.00 N ATOM 0 H ASN A 24 4.133 -5.149 -0.371 1.00 0.00 H new ATOM 0 HA ASN A 24 3.009 -4.430 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.592 -3.683 2.575 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.103 -3.021 3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.803 -6.155 4.364 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.372 -4.501 3.917 1.00 0.00 H new ATOM 390 N LYS A 25 3.764 -2.028 -0.464 1.00 0.00 N ATOM 391 CA LYS A 25 3.576 -0.703 -1.001 1.00 0.00 C ATOM 392 C LYS A 25 2.201 -0.521 -1.621 1.00 0.00 C ATOM 393 O LYS A 25 1.624 -1.475 -2.128 1.00 0.00 O ATOM 394 CB LYS A 25 4.707 -0.521 -2.055 1.00 0.00 C ATOM 395 CG LYS A 25 6.028 -0.127 -1.399 1.00 0.00 C ATOM 396 CD LYS A 25 7.286 -0.181 -2.295 1.00 0.00 C ATOM 397 CE LYS A 25 7.151 0.345 -3.738 1.00 0.00 C ATOM 398 NZ LYS A 25 6.569 -0.691 -4.637 1.00 0.00 N ATOM 0 H LYS A 25 4.120 -2.685 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 25 3.629 0.050 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.839 -1.449 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.415 0.244 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.928 0.887 -1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.191 -0.780 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.076 0.386 -1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.621 -1.217 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.520 1.234 -3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.130 0.646 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.920 -0.547 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.849 -1.636 -4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.532 -0.614 -4.629 1.00 0.00 H new ATOM 412 N CYS A 26 1.670 0.724 -1.626 1.00 0.00 N ATOM 413 CA CYS A 26 0.448 1.188 -2.268 1.00 0.00 C ATOM 414 C CYS A 26 0.660 1.352 -3.773 1.00 0.00 C ATOM 415 O CYS A 26 1.169 2.376 -4.218 1.00 0.00 O ATOM 416 CB CYS A 26 0.150 2.583 -1.667 1.00 0.00 C ATOM 417 SG CYS A 26 -0.398 2.491 0.058 1.00 0.00 S ATOM 0 H CYS A 26 2.138 1.485 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.362 0.476 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.046 3.201 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.618 3.076 -2.263 1.00 0.00 H new ATOM 422 N VAL A 27 0.309 0.312 -4.570 1.00 0.00 N ATOM 423 CA VAL A 27 0.598 0.225 -5.997 1.00 0.00 C ATOM 424 C VAL A 27 -0.080 1.325 -6.812 1.00 0.00 C ATOM 425 O VAL A 27 -1.267 1.587 -6.684 1.00 0.00 O ATOM 426 CB VAL A 27 0.294 -1.145 -6.593 1.00 0.00 C ATOM 427 CG1 VAL A 27 -1.166 -1.569 -6.340 1.00 0.00 C ATOM 428 CG2 VAL A 27 0.669 -1.201 -8.091 1.00 0.00 C ATOM 0 H VAL A 27 -0.194 -0.501 -4.216 1.00 0.00 H new ATOM 0 HA VAL A 27 1.675 0.377 -6.066 1.00 0.00 H new ATOM 0 HB VAL A 27 0.921 -1.874 -6.079 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.341 -2.550 -6.781 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.351 -1.615 -5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.840 -0.842 -6.794 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.440 -2.191 -8.487 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.097 -0.451 -8.637 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.734 -1.001 -8.207 1.00 0.00 H new HETATM 438 N NH2 A 28 0.663 2.059 -7.664 1.00 0.00 N TER 441 NH2 A 28