USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.73 X(o=-1.7,f=-2.2) USER MOD Single : A 6 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.6) USER MOD Single : A 7 LYS NZ :NH3+ -150:sc= -0.0743 (180deg=-1.03) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0308 F(o=-1.5,f=-0.031) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 17 SER OG : rot -127:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.137) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.384 F(o=-6.4!,f=-0.38) USER MOD Single : A 24 ASN : amide:sc= -0.837 X(o=-0.84,f=-1.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.684 12.735 -4.160 1.00 0.00 N ATOM 2 CA CYS A 1 -1.263 11.717 -3.239 1.00 0.00 C ATOM 3 C CYS A 1 -1.945 10.689 -4.165 1.00 0.00 C ATOM 4 O CYS A 1 -2.844 11.032 -4.911 1.00 0.00 O ATOM 5 CB CYS A 1 -2.270 12.428 -2.291 1.00 0.00 C ATOM 6 SG CYS A 1 -4.050 12.308 -2.591 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.202 13.471 -3.605 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.001 12.278 -4.797 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.445 13.168 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.530 11.221 -2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.087 12.051 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.015 13.488 -2.286 1.00 0.00 H new ATOM 13 N ARG A 2 -1.497 9.459 -4.095 1.00 0.00 N ATOM 14 CA ARG A 2 -2.076 8.371 -4.955 1.00 0.00 C ATOM 15 C ARG A 2 -3.426 7.838 -4.473 1.00 0.00 C ATOM 16 O ARG A 2 -3.831 8.058 -3.351 1.00 0.00 O ATOM 17 CB ARG A 2 -1.057 7.209 -5.021 1.00 0.00 C ATOM 18 CG ARG A 2 -0.196 7.302 -6.305 1.00 0.00 C ATOM 19 CD ARG A 2 -0.552 6.129 -7.231 1.00 0.00 C ATOM 20 NE ARG A 2 0.248 6.250 -8.485 1.00 0.00 N ATOM 21 CZ ARG A 2 1.446 5.733 -8.544 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.577 4.475 -8.866 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.472 6.494 -8.278 1.00 0.00 N ATOM 0 H ARG A 2 -0.747 9.156 -3.473 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.263 8.807 -5.936 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.412 7.235 -4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.585 6.255 -5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.377 8.250 -6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.864 7.273 -6.051 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.340 5.180 -6.738 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.618 6.138 -7.460 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.140 6.735 -9.294 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.751 3.911 -9.067 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.505 4.056 -8.917 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.330 7.473 -8.030 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.416 6.110 -8.318 1.00 0.00 H new ATOM 37 N ILE A 3 -4.080 7.139 -5.364 1.00 0.00 N ATOM 38 CA ILE A 3 -5.415 6.540 -5.070 1.00 0.00 C ATOM 39 C ILE A 3 -5.272 5.261 -4.214 1.00 0.00 C ATOM 40 O ILE A 3 -4.209 4.672 -4.183 1.00 0.00 O ATOM 41 CB ILE A 3 -6.109 6.199 -6.411 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.096 5.540 -7.404 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.683 7.489 -7.037 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.802 4.482 -8.264 1.00 0.00 C ATOM 0 H ILE A 3 -3.735 6.954 -6.306 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.012 7.256 -4.505 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.916 5.492 -6.217 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.656 6.304 -8.045 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.279 5.080 -6.848 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.172 7.249 -7.981 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.409 7.933 -6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.874 8.197 -7.217 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.084 4.032 -8.950 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.221 3.709 -7.619 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.603 4.952 -8.834 1.00 0.00 H new HETATM 56 N HYP A 4 -6.337 4.869 -3.545 1.00 0.00 N HETATM 57 CA HYP A 4 -6.496 3.480 -3.024 1.00 0.00 C HETATM 58 C HYP A 4 -6.277 2.407 -4.107 1.00 0.00 C HETATM 59 O HYP A 4 -6.216 2.713 -5.281 1.00 0.00 O HETATM 60 CB HYP A 4 -7.910 3.411 -2.435 1.00 0.00 C HETATM 61 CG HYP A 4 -8.408 4.879 -2.340 1.00 0.00 C HETATM 62 CD HYP A 4 -7.492 5.752 -3.221 1.00 0.00 C HETATM 63 OD1 HYP A 4 -8.119 5.276 -1.005 1.00 0.00 O HETATM 0 HD23 HYP A 4 -7.170 6.649 -2.692 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -8.006 6.081 -4.124 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.455 4.973 -2.627 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -8.407 6.203 -0.870 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.568 2.816 -3.069 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -7.901 2.938 -1.453 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.737 3.267 -2.271 1.00 0.00 H new ATOM 71 N ASN A 5 -6.167 1.187 -3.641 1.00 0.00 N ATOM 72 CA ASN A 5 -5.951 -0.033 -4.491 1.00 0.00 C ATOM 73 C ASN A 5 -4.721 -0.036 -5.422 1.00 0.00 C ATOM 74 O ASN A 5 -4.429 -1.060 -6.011 1.00 0.00 O ATOM 75 CB ASN A 5 -7.254 -0.277 -5.334 1.00 0.00 C ATOM 76 CG ASN A 5 -7.284 0.511 -6.659 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.552 0.232 -7.589 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.119 1.506 -6.783 1.00 0.00 N ATOM 0 H ASN A 5 -6.222 0.975 -2.645 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.735 -0.836 -3.786 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.343 -1.341 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.122 0.000 -4.736 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.152 2.039 -7.652 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.739 1.751 -6.011 1.00 0.00 H new ATOM 85 N GLN A 6 -4.031 1.072 -5.542 1.00 0.00 N ATOM 86 CA GLN A 6 -2.830 1.119 -6.432 1.00 0.00 C ATOM 87 C GLN A 6 -1.709 0.256 -5.847 1.00 0.00 C ATOM 88 O GLN A 6 -1.326 0.443 -4.709 1.00 0.00 O ATOM 89 CB GLN A 6 -2.348 2.576 -6.562 1.00 0.00 C ATOM 90 CG GLN A 6 -1.516 2.719 -7.859 1.00 0.00 C ATOM 91 CD GLN A 6 -2.401 3.286 -8.974 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.247 4.415 -9.399 1.00 0.00 O ATOM 93 NE2 GLN A 6 -3.341 2.532 -9.474 1.00 0.00 N ATOM 0 H GLN A 6 -4.248 1.945 -5.062 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.097 0.732 -7.416 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.201 3.254 -6.586 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.746 2.852 -5.696 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.664 3.377 -7.687 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.115 1.750 -8.156 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.476 1.584 -9.122 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.941 2.890 -10.217 1.00 0.00 H new ATOM 102 N LYS A 7 -1.224 -0.656 -6.653 1.00 0.00 N ATOM 103 CA LYS A 7 -0.127 -1.577 -6.222 1.00 0.00 C ATOM 104 C LYS A 7 1.045 -0.811 -5.578 1.00 0.00 C ATOM 105 O LYS A 7 1.873 -0.227 -6.251 1.00 0.00 O ATOM 106 CB LYS A 7 0.339 -2.371 -7.469 1.00 0.00 C ATOM 107 CG LYS A 7 1.198 -3.599 -7.054 1.00 0.00 C ATOM 108 CD LYS A 7 0.329 -4.710 -6.398 1.00 0.00 C ATOM 109 CE LYS A 7 -0.464 -5.498 -7.457 1.00 0.00 C ATOM 110 NZ LYS A 7 -1.760 -5.950 -6.872 1.00 0.00 N ATOM 0 H LYS A 7 -1.548 -0.803 -7.609 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.499 -2.258 -5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.529 -2.704 -8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.919 -1.721 -8.124 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.704 -4.003 -7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.973 -3.283 -6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.969 -5.392 -5.838 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.361 -4.261 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.646 -4.873 -8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.114 -6.358 -7.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.052 -6.841 -7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.646 -6.100 -5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.487 -5.224 -7.036 1.00 0.00 H new ATOM 124 N CYS A 8 1.047 -0.855 -4.269 1.00 0.00 N ATOM 125 CA CYS A 8 2.091 -0.180 -3.442 1.00 0.00 C ATOM 126 C CYS A 8 2.450 -1.099 -2.277 1.00 0.00 C ATOM 127 O CYS A 8 1.592 -1.755 -1.721 1.00 0.00 O ATOM 128 CB CYS A 8 1.532 1.134 -2.921 1.00 0.00 C ATOM 129 SG CYS A 8 0.157 1.084 -1.746 1.00 0.00 S ATOM 0 H CYS A 8 0.342 -1.349 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 8 2.983 0.023 -4.034 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.350 1.679 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.211 1.722 -3.781 1.00 0.00 H new ATOM 134 N PHE A 9 3.708 -1.112 -1.930 1.00 0.00 N ATOM 135 CA PHE A 9 4.169 -1.983 -0.807 1.00 0.00 C ATOM 136 C PHE A 9 4.079 -1.268 0.540 1.00 0.00 C ATOM 137 O PHE A 9 4.018 -0.055 0.609 1.00 0.00 O ATOM 138 CB PHE A 9 5.621 -2.406 -1.094 1.00 0.00 C ATOM 139 CG PHE A 9 5.686 -2.992 -2.517 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.375 -4.320 -2.744 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.048 -2.196 -3.589 1.00 0.00 C ATOM 142 CE1 PHE A 9 5.425 -4.844 -4.019 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.099 -2.718 -4.863 1.00 0.00 C ATOM 144 CZ PHE A 9 5.786 -4.043 -5.080 1.00 0.00 C ATOM 0 H PHE A 9 4.439 -0.557 -2.375 1.00 0.00 H new ATOM 0 HA PHE A 9 3.521 -2.857 -0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.290 -1.550 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.952 -3.145 -0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.091 -4.952 -1.916 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.293 -1.157 -3.426 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.181 -5.883 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.385 -2.088 -5.693 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.824 -4.452 -6.079 1.00 0.00 H new ATOM 154 N GLN A 10 4.073 -2.083 1.566 1.00 0.00 N ATOM 155 CA GLN A 10 3.991 -1.609 2.979 1.00 0.00 C ATOM 156 C GLN A 10 5.105 -0.595 3.301 1.00 0.00 C ATOM 157 O GLN A 10 5.020 0.132 4.273 1.00 0.00 O ATOM 158 CB GLN A 10 4.102 -2.830 3.944 1.00 0.00 C ATOM 159 CG GLN A 10 3.351 -4.090 3.421 1.00 0.00 C ATOM 160 CD GLN A 10 1.873 -3.778 3.140 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.531 -3.318 1.967 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 1.014 -3.950 3.983 1.00 0.00 N flip ATOM 0 H GLN A 10 4.124 -3.098 1.475 1.00 0.00 H new ATOM 0 HA GLN A 10 3.031 -1.110 3.114 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.154 -3.076 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.700 -2.553 4.919 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.829 -4.450 2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.423 -4.891 4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.267 -4.309 4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.040 -3.735 3.770 1.00 0.00 H new ATOM 171 N HIS A 11 6.112 -0.595 2.464 1.00 0.00 N ATOM 172 CA HIS A 11 7.283 0.317 2.607 1.00 0.00 C ATOM 173 C HIS A 11 7.163 1.514 1.645 1.00 0.00 C ATOM 174 O HIS A 11 7.484 2.631 2.002 1.00 0.00 O ATOM 175 CB HIS A 11 8.551 -0.481 2.292 1.00 0.00 C ATOM 176 CG HIS A 11 9.746 0.181 2.973 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.397 1.206 2.530 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.374 -0.144 4.157 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.349 1.501 3.356 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.373 0.687 4.384 1.00 0.00 N ATOM 0 H HIS A 11 6.169 -1.216 1.657 1.00 0.00 H new ATOM 0 HA HIS A 11 7.321 0.708 3.624 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.443 -1.509 2.639 1.00 0.00 H new ATOM 0 HB3 HIS A 11 8.709 -0.523 1.214 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.089 -0.960 4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.040 2.319 3.216 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.016 0.695 5.176 1.00 0.00 H new ATOM 188 N LEU A 12 6.701 1.227 0.452 1.00 0.00 N ATOM 189 CA LEU A 12 6.528 2.274 -0.606 1.00 0.00 C ATOM 190 C LEU A 12 5.082 2.782 -0.660 1.00 0.00 C ATOM 191 O LEU A 12 4.374 2.597 -1.631 1.00 0.00 O ATOM 192 CB LEU A 12 6.950 1.650 -1.959 1.00 0.00 C ATOM 193 CG LEU A 12 8.471 1.324 -1.946 1.00 0.00 C ATOM 194 CD1 LEU A 12 8.775 0.261 -3.022 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.283 2.604 -2.252 1.00 0.00 C ATOM 0 H LEU A 12 6.430 0.288 0.160 1.00 0.00 H new ATOM 0 HA LEU A 12 7.151 3.139 -0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.377 0.741 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.725 2.340 -2.772 1.00 0.00 H new ATOM 0 HG LEU A 12 8.749 0.945 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.840 0.031 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.207 -0.644 -2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.493 0.645 -4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.348 2.371 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.005 2.985 -3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.070 3.360 -1.496 1.00 0.00 H new ATOM 207 N ASP A 13 4.697 3.416 0.414 1.00 0.00 N ATOM 208 CA ASP A 13 3.315 3.979 0.530 1.00 0.00 C ATOM 209 C ASP A 13 3.204 5.349 -0.157 1.00 0.00 C ATOM 210 O ASP A 13 3.454 6.382 0.434 1.00 0.00 O ATOM 211 CB ASP A 13 2.972 4.086 2.026 1.00 0.00 C ATOM 212 CG ASP A 13 2.750 2.671 2.588 1.00 0.00 C ATOM 213 OD1 ASP A 13 3.728 1.945 2.625 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.619 2.391 2.949 1.00 0.00 O ATOM 0 H ASP A 13 5.289 3.572 1.230 1.00 0.00 H new ATOM 0 HA ASP A 13 2.608 3.320 0.026 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.780 4.583 2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.077 4.692 2.165 1.00 0.00 H new ATOM 219 N ASP A 14 2.824 5.293 -1.407 1.00 0.00 N ATOM 220 CA ASP A 14 2.653 6.513 -2.252 1.00 0.00 C ATOM 221 C ASP A 14 1.215 7.053 -2.138 1.00 0.00 C ATOM 222 O ASP A 14 0.943 8.188 -2.478 1.00 0.00 O ATOM 223 CB ASP A 14 2.965 6.131 -3.708 1.00 0.00 C ATOM 224 CG ASP A 14 2.243 4.816 -4.084 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.068 4.902 -4.408 1.00 0.00 O ATOM 226 OD2 ASP A 14 2.911 3.797 -4.023 1.00 0.00 O ATOM 0 H ASP A 14 2.618 4.420 -1.893 1.00 0.00 H new ATOM 0 HA ASP A 14 3.330 7.298 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.649 6.932 -4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.041 6.013 -3.838 1.00 0.00 H new ATOM 231 N CYS A 15 0.353 6.195 -1.653 1.00 0.00 N ATOM 232 CA CYS A 15 -1.097 6.487 -1.455 1.00 0.00 C ATOM 233 C CYS A 15 -1.390 7.797 -0.713 1.00 0.00 C ATOM 234 O CYS A 15 -0.539 8.338 -0.033 1.00 0.00 O ATOM 235 CB CYS A 15 -1.677 5.306 -0.695 1.00 0.00 C ATOM 236 SG CYS A 15 -0.956 3.687 -1.056 1.00 0.00 S ATOM 0 H CYS A 15 0.615 5.250 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.556 6.624 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.567 5.499 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.746 5.258 -0.902 1.00 0.00 H new ATOM 241 N CYS A 16 -2.605 8.257 -0.876 1.00 0.00 N ATOM 242 CA CYS A 16 -3.042 9.522 -0.211 1.00 0.00 C ATOM 243 C CYS A 16 -3.132 9.239 1.291 1.00 0.00 C ATOM 244 O CYS A 16 -2.827 10.081 2.113 1.00 0.00 O ATOM 245 CB CYS A 16 -4.422 9.944 -0.760 1.00 0.00 C ATOM 246 SG CYS A 16 -4.767 11.718 -0.797 1.00 0.00 S ATOM 0 H CYS A 16 -3.319 7.805 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.337 10.331 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.519 9.556 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.191 9.459 -0.159 1.00 0.00 H new ATOM 251 N SER A 17 -3.558 8.036 1.580 1.00 0.00 N ATOM 252 CA SER A 17 -3.710 7.560 2.979 1.00 0.00 C ATOM 253 C SER A 17 -2.346 7.067 3.495 1.00 0.00 C ATOM 254 O SER A 17 -2.196 6.797 4.671 1.00 0.00 O ATOM 255 CB SER A 17 -4.731 6.423 2.976 1.00 0.00 C ATOM 256 OG SER A 17 -4.115 5.387 2.221 1.00 0.00 O ATOM 0 H SER A 17 -3.814 7.344 0.876 1.00 0.00 H new ATOM 0 HA SER A 17 -4.055 8.360 3.634 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.959 6.093 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.672 6.737 2.524 1.00 0.00 H new ATOM 0 HG SER A 17 -4.718 5.103 1.503 1.00 0.00 H new ATOM 262 N ARG A 18 -1.404 6.969 2.582 1.00 0.00 N ATOM 263 CA ARG A 18 -0.015 6.501 2.897 1.00 0.00 C ATOM 264 C ARG A 18 -0.109 5.129 3.588 1.00 0.00 C ATOM 265 O ARG A 18 0.701 4.779 4.425 1.00 0.00 O ATOM 266 CB ARG A 18 0.685 7.535 3.828 1.00 0.00 C ATOM 267 CG ARG A 18 0.773 8.918 3.129 1.00 0.00 C ATOM 268 CD ARG A 18 -0.122 9.928 3.862 1.00 0.00 C ATOM 269 NE ARG A 18 -0.098 11.210 3.095 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.029 12.110 3.281 1.00 0.00 C ATOM 271 NH1 ARG A 18 -1.389 12.417 4.498 1.00 0.00 N ATOM 272 NH2 ARG A 18 -1.569 12.673 2.236 1.00 0.00 N ATOM 0 H ARG A 18 -1.548 7.203 1.600 1.00 0.00 H new ATOM 0 HA ARG A 18 0.573 6.409 1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.131 7.627 4.762 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.685 7.185 4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.805 9.269 3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.462 8.830 2.088 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.141 9.549 3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.236 10.086 4.879 1.00 0.00 H new ATOM 0 HE ARG A 18 0.649 11.384 2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.945 11.956 5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.114 13.117 4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.264 12.409 1.299 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.297 13.378 2.355 1.00 0.00 H new ATOM 286 N LYS A 19 -1.124 4.400 3.190 1.00 0.00 N ATOM 287 CA LYS A 19 -1.393 3.046 3.739 1.00 0.00 C ATOM 288 C LYS A 19 -1.595 2.047 2.597 1.00 0.00 C ATOM 289 O LYS A 19 -2.415 2.264 1.724 1.00 0.00 O ATOM 290 CB LYS A 19 -2.650 3.138 4.609 1.00 0.00 C ATOM 291 CG LYS A 19 -2.259 3.469 6.063 1.00 0.00 C ATOM 292 CD LYS A 19 -3.541 3.688 6.897 1.00 0.00 C ATOM 293 CE LYS A 19 -3.166 4.226 8.291 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.364 3.214 9.036 1.00 0.00 N ATOM 0 H LYS A 19 -1.795 4.704 2.484 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.551 2.698 4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.317 3.906 4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.196 2.195 4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.669 2.657 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.636 4.363 6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.201 4.392 6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.089 2.751 6.993 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.596 5.150 8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.070 4.468 8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.262 3.513 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.847 2.294 9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.423 3.128 8.601 1.00 0.00 H new ATOM 308 N CYS A 20 -0.828 0.989 2.651 1.00 0.00 N ATOM 309 CA CYS A 20 -0.884 -0.089 1.637 1.00 0.00 C ATOM 310 C CYS A 20 -1.291 -1.365 2.384 1.00 0.00 C ATOM 311 O CYS A 20 -0.594 -1.802 3.280 1.00 0.00 O ATOM 312 CB CYS A 20 0.502 -0.178 1.018 1.00 0.00 C ATOM 313 SG CYS A 20 1.003 1.285 0.077 1.00 0.00 S ATOM 0 H CYS A 20 -0.141 0.829 3.388 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.602 0.082 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.229 -0.350 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.537 -1.046 0.360 1.00 0.00 H new ATOM 318 N ASN A 21 -2.410 -1.921 1.993 1.00 0.00 N ATOM 319 CA ASN A 21 -2.926 -3.168 2.644 1.00 0.00 C ATOM 320 C ASN A 21 -2.069 -4.406 2.338 1.00 0.00 C ATOM 321 O ASN A 21 -1.114 -4.348 1.587 1.00 0.00 O ATOM 322 CB ASN A 21 -4.394 -3.407 2.175 1.00 0.00 C ATOM 323 CG ASN A 21 -4.533 -3.206 0.660 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.583 -3.637 -0.118 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.501 -2.660 0.171 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.997 -1.560 1.241 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.881 -3.022 3.723 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.703 -4.418 2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.062 -2.722 2.698 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.251 -2.318 0.772 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.564 -2.543 -0.840 1.00 0.00 H new ATOM 332 N ARG A 22 -2.467 -5.493 2.948 1.00 0.00 N ATOM 333 CA ARG A 22 -1.782 -6.806 2.798 1.00 0.00 C ATOM 334 C ARG A 22 -1.664 -7.294 1.345 1.00 0.00 C ATOM 335 O ARG A 22 -0.845 -8.144 1.052 1.00 0.00 O ATOM 336 CB ARG A 22 -2.559 -7.833 3.645 1.00 0.00 C ATOM 337 CG ARG A 22 -3.968 -8.082 3.040 1.00 0.00 C ATOM 338 CD ARG A 22 -4.830 -8.856 4.047 1.00 0.00 C ATOM 339 NE ARG A 22 -5.236 -7.916 5.133 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.489 -8.382 6.326 1.00 0.00 C ATOM 341 NH1 ARG A 22 -6.686 -8.829 6.586 1.00 0.00 N ATOM 342 NH2 ARG A 22 -4.537 -8.384 7.217 1.00 0.00 N ATOM 0 H ARG A 22 -3.275 -5.520 3.570 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.754 -6.688 3.140 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.005 -8.771 3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.655 -7.471 4.669 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.443 -7.132 2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.882 -8.645 2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.710 -9.271 3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.271 -9.695 4.460 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.315 -6.917 4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.405 -8.811 5.863 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.903 -9.197 7.512 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.613 -8.025 6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.716 -8.744 8.154 1.00 0.00 H new ATOM 356 N PHE A 23 -2.478 -6.741 0.480 1.00 0.00 N ATOM 357 CA PHE A 23 -2.460 -7.134 -0.959 1.00 0.00 C ATOM 358 C PHE A 23 -1.465 -6.262 -1.737 1.00 0.00 C ATOM 359 O PHE A 23 -1.502 -6.204 -2.952 1.00 0.00 O ATOM 360 CB PHE A 23 -3.882 -6.962 -1.492 1.00 0.00 C ATOM 361 CG PHE A 23 -4.817 -7.955 -0.786 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.779 -9.299 -1.111 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.705 -7.524 0.181 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.614 -10.196 -0.481 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.541 -8.422 0.813 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.497 -9.759 0.483 1.00 0.00 C ATOM 0 H PHE A 23 -3.163 -6.023 0.716 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.138 -8.168 -1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.224 -5.941 -1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.901 -7.131 -2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.089 -9.648 -1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.745 -6.477 0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.577 -11.243 -0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.231 -8.076 1.568 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.151 -10.462 0.977 1.00 0.00 H new ATOM 376 N ASN A 24 -0.603 -5.614 -0.990 1.00 0.00 N ATOM 377 CA ASN A 24 0.446 -4.714 -1.558 1.00 0.00 C ATOM 378 C ASN A 24 -0.168 -3.721 -2.544 1.00 0.00 C ATOM 379 O ASN A 24 0.399 -3.407 -3.573 1.00 0.00 O ATOM 380 CB ASN A 24 1.526 -5.577 -2.254 1.00 0.00 C ATOM 381 CG ASN A 24 2.175 -6.492 -1.206 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.295 -6.281 -0.786 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.503 -7.516 -0.758 1.00 0.00 N ATOM 0 H ASN A 24 -0.585 -5.676 0.028 1.00 0.00 H new ATOM 0 HA ASN A 24 0.903 -4.139 -0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.079 -6.172 -3.050 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.279 -4.939 -2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.919 -8.133 -0.060 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.562 -7.700 -1.106 1.00 0.00 H new ATOM 390 N LYS A 25 -1.331 -3.270 -2.161 1.00 0.00 N ATOM 391 CA LYS A 25 -2.118 -2.287 -2.955 1.00 0.00 C ATOM 392 C LYS A 25 -2.449 -1.142 -1.997 1.00 0.00 C ATOM 393 O LYS A 25 -2.328 -1.306 -0.799 1.00 0.00 O ATOM 394 CB LYS A 25 -3.382 -2.986 -3.465 1.00 0.00 C ATOM 395 CG LYS A 25 -3.100 -3.615 -4.845 1.00 0.00 C ATOM 396 CD LYS A 25 -4.397 -4.223 -5.418 1.00 0.00 C ATOM 397 CE LYS A 25 -4.686 -5.572 -4.735 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.762 -6.289 -5.471 1.00 0.00 N ATOM 0 H LYS A 25 -1.785 -3.556 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.581 -1.902 -3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.695 -3.756 -2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.201 -2.271 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.710 -2.859 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.335 -4.386 -4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.231 -3.539 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.299 -4.363 -6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.781 -6.180 -4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.987 -5.409 -3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.954 -7.199 -5.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.627 -5.711 -5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.459 -6.458 -6.451 1.00 0.00 H new ATOM 412 N CYS A 26 -2.858 -0.016 -2.522 1.00 0.00 N ATOM 413 CA CYS A 26 -3.183 1.125 -1.624 1.00 0.00 C ATOM 414 C CYS A 26 -4.505 0.933 -0.884 1.00 0.00 C ATOM 415 O CYS A 26 -5.249 0.002 -1.129 1.00 0.00 O ATOM 416 CB CYS A 26 -3.234 2.406 -2.457 1.00 0.00 C ATOM 417 SG CYS A 26 -1.658 3.181 -2.879 1.00 0.00 S ATOM 0 H CYS A 26 -2.979 0.159 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.404 1.188 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.760 2.184 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.835 3.137 -1.916 1.00 0.00 H new ATOM 422 N VAL A 27 -4.724 1.856 0.011 1.00 0.00 N ATOM 423 CA VAL A 27 -5.949 1.875 0.861 1.00 0.00 C ATOM 424 C VAL A 27 -6.580 3.288 0.827 1.00 0.00 C ATOM 425 O VAL A 27 -7.749 3.368 1.168 1.00 0.00 O ATOM 426 CB VAL A 27 -5.521 1.470 2.299 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.760 1.264 3.195 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.733 0.134 2.253 1.00 0.00 C ATOM 429 OXT VAL A 27 -5.870 4.213 0.461 1.00 0.00 O ATOM 0 H VAL A 27 -4.080 2.626 0.194 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.702 1.176 0.497 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.900 2.268 2.706 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.441 0.981 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.332 2.191 3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.384 0.475 2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.434 -0.147 3.263 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.365 -0.647 1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.845 0.257 1.633 1.00 0.00 H new TER 439 VAL A 27