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 Set 1.1: A 7 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.732) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -178:sc= -0.547 (180deg=-0.564) USER MOD Single : A 1 CYS N :NH3+ -129:sc= 0.0954 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0106 X(o=-0.011,f=-0.27) USER MOD Single : A 6 GLN : amide:sc= -0.0458 X(o=-0.046,f=-0.041) USER MOD Single : A 10 GLN : amide:sc= 0.382 X(o=0.38,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.805 X(o=-0.8,f=-0.32) USER MOD Single : A 17 SER OG : rot 88:sc= 1.32 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= -0.228 (180deg=-0.247) USER MOD Single : A 21 ASN : amide:sc= 0.404 K(o=0.4,f=-4.8!) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.477 10.442 3.975 1.00 0.00 N ATOM 2 CA CYS A 1 -4.347 9.101 3.291 1.00 0.00 C ATOM 3 C CYS A 1 -2.908 8.614 3.326 1.00 0.00 C ATOM 4 O CYS A 1 -2.001 9.368 3.680 1.00 0.00 O ATOM 5 CB CYS A 1 -4.841 9.240 1.795 1.00 0.00 C ATOM 6 SG CYS A 1 -3.922 10.446 0.747 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.247 10.402 4.673 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.585 10.674 4.456 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.689 11.174 3.267 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.960 8.369 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.783 8.260 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.893 9.526 1.806 1.00 0.00 H new ATOM 13 N ARG A 2 -2.675 7.342 2.893 1.00 0.00 N ATOM 14 CA ARG A 2 -1.363 6.747 2.713 1.00 0.00 C ATOM 15 C ARG A 2 -0.978 6.771 1.241 1.00 0.00 C ATOM 16 O ARG A 2 -1.749 6.431 0.351 1.00 0.00 O ATOM 17 CB ARG A 2 -1.307 5.302 3.276 1.00 0.00 C ATOM 18 CG ARG A 2 0.098 4.692 3.341 1.00 0.00 C ATOM 19 CD ARG A 2 0.907 4.995 4.619 1.00 0.00 C ATOM 20 NE ARG A 2 0.913 6.486 4.874 1.00 0.00 N ATOM 21 CZ ARG A 2 1.949 7.173 5.384 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.008 6.594 5.926 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.999 8.501 5.454 1.00 0.00 N ATOM 0 H ARG A 2 -3.433 6.702 2.659 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.642 7.340 3.276 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.735 5.301 4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.938 4.662 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.008 3.610 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.667 5.047 2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.471 4.472 5.470 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.928 4.630 4.510 1.00 0.00 H new ATOM 0 HE ARG A 2 0.068 7.008 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.066 5.577 5.971 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.767 7.165 6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.219 9.060 5.108 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.817 8.960 5.854 1.00 0.00 H new ATOM 37 N ILE A 3 0.249 7.225 0.934 1.00 0.00 N ATOM 38 CA ILE A 3 0.743 7.459 -0.395 1.00 0.00 C ATOM 39 C ILE A 3 1.640 6.350 -0.965 1.00 0.00 C ATOM 40 O ILE A 3 2.202 5.556 -0.205 1.00 0.00 O ATOM 41 CB ILE A 3 1.385 8.842 -0.382 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.643 8.990 0.518 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.276 9.869 -0.033 1.00 0.00 C ATOM 44 CD1 ILE A 3 2.563 8.726 2.033 1.00 0.00 C ATOM 0 H ILE A 3 0.940 7.443 1.652 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.087 7.431 -1.101 1.00 0.00 H new ATOM 0 HB ILE A 3 1.792 9.029 -1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.405 8.322 0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.011 10.008 0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.702 10.872 -0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.512 9.823 -0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.142 9.635 0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.544 8.882 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.844 9.410 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.244 7.698 2.207 1.00 0.00 H new HETATM 56 N HYP A 4 1.757 6.245 -2.335 1.00 0.00 N HETATM 57 CA HYP A 4 2.490 5.196 -3.059 1.00 0.00 C HETATM 58 C HYP A 4 4.015 5.255 -2.883 1.00 0.00 C HETATM 59 O HYP A 4 4.592 6.341 -2.821 1.00 0.00 O HETATM 60 CB HYP A 4 2.084 5.407 -4.540 1.00 0.00 C HETATM 61 CG HYP A 4 1.793 6.895 -4.618 1.00 0.00 C HETATM 62 CD HYP A 4 1.053 7.108 -3.299 1.00 0.00 C HETATM 63 OD1 HYP A 4 1.004 7.203 -5.756 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.002 6.832 -3.385 1.00 0.00 H new HETATM 0 HD22 HYP A 4 1.084 8.153 -2.991 1.00 0.00 H new HETATM 0 HG HYP A 4 2.667 7.537 -4.734 1.00 0.00 H new HETATM 0 HD1 HYP A 4 0.829 8.167 -5.782 1.00 0.00 H new HETATM 0 HB3 HYP A 4 2.885 5.118 -5.221 1.00 0.00 H new HETATM 0 HB2 HYP A 4 1.210 4.812 -4.805 1.00 0.00 H new HETATM 0 HA HYP A 4 2.232 4.210 -2.672 1.00 0.00 H new ATOM 71 N ASN A 5 4.628 4.046 -2.772 1.00 0.00 N ATOM 72 CA ASN A 5 6.022 3.712 -2.476 1.00 0.00 C ATOM 73 C ASN A 5 6.306 3.744 -0.985 1.00 0.00 C ATOM 74 O ASN A 5 7.444 3.701 -0.524 1.00 0.00 O ATOM 75 CB ASN A 5 7.131 4.460 -3.267 1.00 0.00 C ATOM 76 CG ASN A 5 6.922 4.259 -4.753 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.840 3.136 -5.232 1.00 0.00 O ATOM 78 ND2 ASN A 5 6.855 5.352 -5.536 1.00 0.00 N ATOM 0 H ASN A 5 4.083 3.194 -2.906 1.00 0.00 H new ATOM 0 HA ASN A 5 6.094 2.692 -2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.108 5.523 -3.027 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.113 4.089 -2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.734 5.251 -6.544 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.925 6.281 -5.122 1.00 0.00 H new ATOM 85 N GLN A 6 5.236 3.783 -0.164 1.00 0.00 N ATOM 86 CA GLN A 6 5.313 3.626 1.270 1.00 0.00 C ATOM 87 C GLN A 6 4.695 2.278 1.566 1.00 0.00 C ATOM 88 O GLN A 6 4.022 1.666 0.732 1.00 0.00 O ATOM 89 CB GLN A 6 4.649 4.792 2.050 1.00 0.00 C ATOM 90 CG GLN A 6 5.229 6.198 1.751 1.00 0.00 C ATOM 91 CD GLN A 6 6.669 6.425 2.222 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.873 7.241 3.112 1.00 0.00 O ATOM 93 NE2 GLN A 6 7.711 5.771 1.667 1.00 0.00 N ATOM 0 H GLN A 6 4.285 3.928 -0.503 1.00 0.00 H new ATOM 0 HA GLN A 6 6.347 3.663 1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.583 4.800 1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.746 4.596 3.118 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.184 6.370 0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.589 6.945 2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.549 5.090 0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.661 5.958 1.989 1.00 0.00 H new ATOM 102 N LYS A 7 4.973 1.755 2.775 1.00 0.00 N ATOM 103 CA LYS A 7 4.601 0.436 3.237 1.00 0.00 C ATOM 104 C LYS A 7 3.173 0.374 3.794 1.00 0.00 C ATOM 105 O LYS A 7 2.744 1.270 4.522 1.00 0.00 O ATOM 106 CB LYS A 7 5.633 0.011 4.334 1.00 0.00 C ATOM 107 CG LYS A 7 7.109 0.362 4.051 1.00 0.00 C ATOM 108 CD LYS A 7 7.722 -0.166 2.740 1.00 0.00 C ATOM 109 CE LYS A 7 7.892 -1.694 2.700 1.00 0.00 C ATOM 110 NZ LYS A 7 8.710 -2.103 1.532 1.00 0.00 N ATOM 0 H LYS A 7 5.490 2.281 3.480 1.00 0.00 H new ATOM 0 HA LYS A 7 4.617 -0.248 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.344 0.478 5.276 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.558 -1.067 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.204 1.448 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.710 -0.013 4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.091 0.141 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.695 0.302 2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.367 -2.036 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.914 -2.172 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.256 -2.955 1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.086 -2.308 0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.362 -1.334 1.278 1.00 0.00 H new ATOM 124 N CYS A 8 2.415 -0.694 3.456 1.00 0.00 N ATOM 125 CA CYS A 8 1.064 -0.970 3.916 1.00 0.00 C ATOM 126 C CYS A 8 1.016 -2.366 4.538 1.00 0.00 C ATOM 127 O CYS A 8 2.018 -2.904 5.010 1.00 0.00 O ATOM 128 CB CYS A 8 0.013 -0.800 2.754 1.00 0.00 C ATOM 129 SG CYS A 8 0.194 -1.916 1.294 1.00 0.00 S ATOM 0 H CYS A 8 2.761 -1.414 2.822 1.00 0.00 H new ATOM 0 HA CYS A 8 0.791 -0.243 4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.982 -0.948 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.061 0.230 2.401 1.00 0.00 H new ATOM 134 N PHE A 9 -0.195 -2.962 4.507 1.00 0.00 N ATOM 135 CA PHE A 9 -0.592 -4.267 4.963 1.00 0.00 C ATOM 136 C PHE A 9 -1.762 -4.523 4.041 1.00 0.00 C ATOM 137 O PHE A 9 -2.443 -3.570 3.657 1.00 0.00 O ATOM 138 CB PHE A 9 -1.100 -4.246 6.439 1.00 0.00 C ATOM 139 CG PHE A 9 0.029 -4.469 7.408 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.412 -5.777 7.767 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.701 -3.381 7.997 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.446 -5.996 8.692 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.736 -3.595 8.920 1.00 0.00 C ATOM 144 CZ PHE A 9 2.106 -4.901 9.268 1.00 0.00 C ATOM 0 H PHE A 9 -0.993 -2.464 4.112 1.00 0.00 H new ATOM 0 HA PHE A 9 0.213 -5.002 4.945 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.578 -3.289 6.648 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.858 -5.017 6.576 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.096 -6.622 7.325 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.417 -2.372 7.736 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.731 -7.003 8.958 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.248 -2.753 9.362 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.901 -5.064 9.981 1.00 0.00 H new ATOM 154 N GLN A 10 -2.043 -5.802 3.672 1.00 0.00 N ATOM 155 CA GLN A 10 -3.100 -6.211 2.739 1.00 0.00 C ATOM 156 C GLN A 10 -4.544 -6.122 3.267 1.00 0.00 C ATOM 157 O GLN A 10 -5.507 -6.108 2.501 1.00 0.00 O ATOM 158 CB GLN A 10 -2.773 -7.608 2.127 1.00 0.00 C ATOM 159 CG GLN A 10 -1.311 -7.734 1.601 1.00 0.00 C ATOM 160 CD GLN A 10 -1.138 -8.953 0.700 1.00 0.00 C ATOM 161 OE1 GLN A 10 -1.594 -10.063 0.954 1.00 0.00 O ATOM 162 NE2 GLN A 10 -0.428 -8.739 -0.427 1.00 0.00 N ATOM 0 H GLN A 10 -1.515 -6.595 4.035 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.089 -5.459 1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.946 -8.375 2.882 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.463 -7.806 1.307 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.044 -6.833 1.049 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.625 -7.805 2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.055 -7.811 -0.626 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.265 -9.505 -1.080 1.00 0.00 H new ATOM 171 N HIS A 11 -4.692 -5.992 4.612 1.00 0.00 N ATOM 172 CA HIS A 11 -5.947 -5.760 5.312 1.00 0.00 C ATOM 173 C HIS A 11 -6.324 -4.277 5.446 1.00 0.00 C ATOM 174 O HIS A 11 -7.402 -3.973 5.948 1.00 0.00 O ATOM 175 CB HIS A 11 -5.939 -6.428 6.721 1.00 0.00 C ATOM 176 CG HIS A 11 -4.826 -5.966 7.632 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.670 -6.675 7.877 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.724 -4.831 8.378 1.00 0.00 C ATOM 179 CE1 HIS A 11 -2.934 -5.944 8.753 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.532 -4.815 9.075 1.00 0.00 N ATOM 0 H HIS A 11 -3.897 -6.051 5.248 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.710 -6.223 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.894 -6.230 7.207 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.863 -7.508 6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.471 -4.052 8.419 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.973 -6.251 9.140 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.189 -4.088 9.702 1.00 0.00 H new ATOM 188 N LEU A 12 -5.477 -3.297 5.009 1.00 0.00 N ATOM 189 CA LEU A 12 -5.792 -1.867 5.084 1.00 0.00 C ATOM 190 C LEU A 12 -6.017 -1.270 3.702 1.00 0.00 C ATOM 191 O LEU A 12 -5.110 -1.179 2.876 1.00 0.00 O ATOM 192 CB LEU A 12 -4.707 -1.046 5.829 1.00 0.00 C ATOM 193 CG LEU A 12 -4.656 -1.227 7.359 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.918 -0.022 7.932 1.00 0.00 C ATOM 195 CD2 LEU A 12 -6.029 -1.315 8.054 1.00 0.00 C ATOM 0 H LEU A 12 -4.564 -3.493 4.599 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.715 -1.802 5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.733 -1.312 5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.866 0.010 5.613 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.163 -2.181 7.545 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.861 -0.113 9.017 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.911 0.019 7.517 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.454 0.891 7.672 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.886 -1.442 9.127 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.590 -0.399 7.868 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.583 -2.167 7.659 1.00 0.00 H new ATOM 207 N ASP A 13 -7.258 -0.782 3.426 1.00 0.00 N ATOM 208 CA ASP A 13 -7.658 -0.153 2.174 1.00 0.00 C ATOM 209 C ASP A 13 -7.763 1.374 2.363 1.00 0.00 C ATOM 210 O ASP A 13 -8.793 1.991 2.096 1.00 0.00 O ATOM 211 CB ASP A 13 -8.991 -0.831 1.695 1.00 0.00 C ATOM 212 CG ASP A 13 -9.316 -0.627 0.206 1.00 0.00 C ATOM 213 OD1 ASP A 13 -8.466 -0.066 -0.539 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.429 -1.049 -0.204 1.00 0.00 O ATOM 0 H ASP A 13 -8.019 -0.826 4.104 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.914 -0.300 1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.932 -1.901 1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.816 -0.440 2.290 1.00 0.00 H new ATOM 219 N ASP A 14 -6.664 2.015 2.847 1.00 0.00 N ATOM 220 CA ASP A 14 -6.571 3.449 3.116 1.00 0.00 C ATOM 221 C ASP A 14 -5.306 4.061 2.515 1.00 0.00 C ATOM 222 O ASP A 14 -4.694 4.988 3.057 1.00 0.00 O ATOM 223 CB ASP A 14 -6.808 3.830 4.618 1.00 0.00 C ATOM 224 CG ASP A 14 -6.157 2.829 5.584 1.00 0.00 C ATOM 225 OD1 ASP A 14 -4.913 2.895 5.763 1.00 0.00 O ATOM 226 OD2 ASP A 14 -6.899 1.972 6.136 1.00 0.00 O ATOM 0 H ASP A 14 -5.799 1.518 3.062 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.410 3.911 2.595 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.406 4.826 4.805 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.879 3.876 4.814 1.00 0.00 H new ATOM 231 N CYS A 15 -4.946 3.588 1.292 1.00 0.00 N ATOM 232 CA CYS A 15 -3.934 4.185 0.433 1.00 0.00 C ATOM 233 C CYS A 15 -4.662 5.096 -0.547 1.00 0.00 C ATOM 234 O CYS A 15 -5.790 4.832 -0.957 1.00 0.00 O ATOM 235 CB CYS A 15 -3.023 3.167 -0.309 1.00 0.00 C ATOM 236 SG CYS A 15 -1.822 2.427 0.836 1.00 0.00 S ATOM 0 H CYS A 15 -5.374 2.758 0.882 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.237 4.739 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.634 2.384 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.497 3.667 -1.122 1.00 0.00 H new ATOM 241 N CYS A 16 -4.026 6.223 -0.927 1.00 0.00 N ATOM 242 CA CYS A 16 -4.549 7.309 -1.756 1.00 0.00 C ATOM 243 C CYS A 16 -4.914 6.965 -3.214 1.00 0.00 C ATOM 244 O CYS A 16 -5.866 7.510 -3.760 1.00 0.00 O ATOM 245 CB CYS A 16 -3.612 8.549 -1.594 1.00 0.00 C ATOM 246 SG CYS A 16 -4.526 10.068 -1.162 1.00 0.00 S ATOM 0 H CYS A 16 -3.065 6.403 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.543 7.546 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.872 8.342 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.065 8.710 -2.523 1.00 0.00 H new ATOM 251 N SER A 17 -4.183 5.992 -3.819 1.00 0.00 N ATOM 252 CA SER A 17 -4.350 5.391 -5.135 1.00 0.00 C ATOM 253 C SER A 17 -5.057 4.043 -5.066 1.00 0.00 C ATOM 254 O SER A 17 -5.403 3.491 -6.105 1.00 0.00 O ATOM 255 CB SER A 17 -2.970 5.208 -5.834 1.00 0.00 C ATOM 256 OG SER A 17 -1.998 4.686 -4.917 1.00 0.00 O ATOM 0 H SER A 17 -3.386 5.579 -3.334 1.00 0.00 H new ATOM 0 HA SER A 17 -4.972 6.074 -5.714 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.074 4.533 -6.683 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.627 6.165 -6.228 1.00 0.00 H new ATOM 0 HG SER A 17 -2.037 3.707 -4.921 1.00 0.00 H new ATOM 262 N ARG A 18 -5.299 3.510 -3.836 1.00 0.00 N ATOM 263 CA ARG A 18 -6.086 2.304 -3.542 1.00 0.00 C ATOM 264 C ARG A 18 -5.469 0.921 -3.871 1.00 0.00 C ATOM 265 O ARG A 18 -6.178 0.015 -4.302 1.00 0.00 O ATOM 266 CB ARG A 18 -7.535 2.413 -4.134 1.00 0.00 C ATOM 267 CG ARG A 18 -8.638 1.564 -3.455 1.00 0.00 C ATOM 268 CD ARG A 18 -9.960 1.654 -4.205 1.00 0.00 C ATOM 269 NE ARG A 18 -9.827 0.934 -5.528 1.00 0.00 N ATOM 270 CZ ARG A 18 -10.236 1.423 -6.701 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.523 2.704 -6.856 1.00 0.00 N ATOM 272 NH2 ARG A 18 -10.315 0.603 -7.736 1.00 0.00 N ATOM 0 H ARG A 18 -4.927 3.940 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.100 2.307 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.840 3.459 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.493 2.134 -5.187 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.318 0.523 -3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.778 1.903 -2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.759 1.209 -3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.229 2.697 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.395 0.010 -5.524 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.434 3.346 -6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.833 3.051 -7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.066 -0.380 -7.628 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.625 0.954 -8.642 1.00 0.00 H new ATOM 286 N LYS A 19 -4.142 0.680 -3.703 1.00 0.00 N ATOM 287 CA LYS A 19 -3.601 -0.636 -4.054 1.00 0.00 C ATOM 288 C LYS A 19 -2.339 -1.008 -3.290 1.00 0.00 C ATOM 289 O LYS A 19 -1.354 -0.269 -3.295 1.00 0.00 O ATOM 290 CB LYS A 19 -3.316 -0.708 -5.593 1.00 0.00 C ATOM 291 CG LYS A 19 -3.274 -2.127 -6.187 1.00 0.00 C ATOM 292 CD LYS A 19 -3.336 -2.133 -7.724 1.00 0.00 C ATOM 293 CE LYS A 19 -2.069 -1.665 -8.453 1.00 0.00 C ATOM 294 NZ LYS A 19 -0.932 -2.566 -8.148 1.00 0.00 N ATOM 0 H LYS A 19 -3.464 1.352 -3.343 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.365 -1.359 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.083 -0.136 -6.115 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.362 -0.220 -5.793 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.360 -2.624 -5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.109 -2.706 -5.792 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.567 -3.146 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.166 -1.499 -8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.247 -1.646 -9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.824 -0.646 -8.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.075 -2.216 -8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.774 -2.590 -7.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.148 -3.525 -8.488 1.00 0.00 H new ATOM 308 N CYS A 20 -2.298 -2.227 -2.682 1.00 0.00 N ATOM 309 CA CYS A 20 -1.151 -2.849 -2.033 1.00 0.00 C ATOM 310 C CYS A 20 -0.668 -3.950 -2.976 1.00 0.00 C ATOM 311 O CYS A 20 -1.491 -4.615 -3.603 1.00 0.00 O ATOM 312 CB CYS A 20 -1.584 -3.508 -0.682 1.00 0.00 C ATOM 313 SG CYS A 20 -1.717 -2.306 0.690 1.00 0.00 S ATOM 0 H CYS A 20 -3.125 -2.822 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.377 -2.109 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.545 -4.004 -0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.863 -4.280 -0.413 1.00 0.00 H new ATOM 318 N ASN A 21 0.671 -4.186 -3.102 1.00 0.00 N ATOM 319 CA ASN A 21 1.205 -5.274 -3.934 1.00 0.00 C ATOM 320 C ASN A 21 1.612 -6.488 -3.091 1.00 0.00 C ATOM 321 O ASN A 21 1.031 -6.780 -2.042 1.00 0.00 O ATOM 322 CB ASN A 21 2.285 -4.816 -4.979 1.00 0.00 C ATOM 323 CG ASN A 21 3.585 -4.253 -4.396 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.433 -4.909 -3.790 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.797 -2.941 -4.598 1.00 0.00 N ATOM 0 H ASN A 21 1.387 -3.631 -2.634 1.00 0.00 H new ATOM 0 HA ASN A 21 0.381 -5.609 -4.564 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.533 -5.667 -5.613 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.840 -4.058 -5.623 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.650 -2.503 -4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.105 -2.384 -5.098 1.00 0.00 H new ATOM 332 N ARG A 22 2.640 -7.254 -3.556 1.00 0.00 N ATOM 333 CA ARG A 22 3.131 -8.486 -2.952 1.00 0.00 C ATOM 334 C ARG A 22 4.072 -8.286 -1.775 1.00 0.00 C ATOM 335 O ARG A 22 4.102 -9.081 -0.836 1.00 0.00 O ATOM 336 CB ARG A 22 3.877 -9.396 -3.991 1.00 0.00 C ATOM 337 CG ARG A 22 3.479 -9.283 -5.471 1.00 0.00 C ATOM 338 CD ARG A 22 4.607 -8.917 -6.443 1.00 0.00 C ATOM 339 NE ARG A 22 5.198 -7.572 -6.080 1.00 0.00 N ATOM 340 CZ ARG A 22 5.890 -6.848 -6.961 1.00 0.00 C ATOM 341 NH1 ARG A 22 5.930 -7.124 -8.251 1.00 0.00 N ATOM 342 NH2 ARG A 22 6.635 -5.839 -6.536 1.00 0.00 N ATOM 0 H ARG A 22 3.158 -7.002 -4.398 1.00 0.00 H new ATOM 0 HA ARG A 22 2.221 -8.963 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.943 -9.183 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.737 -10.433 -3.687 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.050 -10.234 -5.785 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.692 -8.534 -5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.383 -9.682 -6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.223 -8.890 -7.463 1.00 0.00 H new ATOM 0 HE ARG A 22 5.064 -7.209 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.415 -7.925 -8.617 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.476 -6.537 -8.882 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.677 -5.620 -5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.167 -5.281 -7.204 1.00 0.00 H new ATOM 356 N PHE A 23 4.899 -7.199 -1.842 1.00 0.00 N ATOM 357 CA PHE A 23 5.972 -6.881 -0.893 1.00 0.00 C ATOM 358 C PHE A 23 5.476 -6.118 0.333 1.00 0.00 C ATOM 359 O PHE A 23 6.223 -5.877 1.276 1.00 0.00 O ATOM 360 CB PHE A 23 7.094 -5.999 -1.552 1.00 0.00 C ATOM 361 CG PHE A 23 7.805 -6.561 -2.768 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.581 -7.823 -3.362 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.777 -5.728 -3.352 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.288 -8.221 -4.505 1.00 0.00 C ATOM 365 CE2 PHE A 23 9.515 -6.126 -4.475 1.00 0.00 C ATOM 366 CZ PHE A 23 9.268 -7.378 -5.056 1.00 0.00 C ATOM 0 H PHE A 23 4.821 -6.508 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 23 6.366 -7.851 -0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.649 -5.045 -1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.845 -5.788 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.853 -8.492 -2.928 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.960 -4.754 -2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.079 -9.177 -4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.269 -5.473 -4.890 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.829 -7.693 -5.924 1.00 0.00 H new ATOM 376 N ASN A 24 4.173 -5.714 0.294 1.00 0.00 N ATOM 377 CA ASN A 24 3.408 -4.936 1.254 1.00 0.00 C ATOM 378 C ASN A 24 3.656 -3.439 1.105 1.00 0.00 C ATOM 379 O ASN A 24 3.467 -2.659 2.027 1.00 0.00 O ATOM 380 CB ASN A 24 3.519 -5.435 2.726 1.00 0.00 C ATOM 381 CG ASN A 24 2.762 -6.728 2.919 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.681 -6.588 3.480 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.163 -7.950 2.533 1.00 0.00 N ATOM 0 H ASN A 24 3.591 -5.964 -0.506 1.00 0.00 H new ATOM 0 HA ASN A 24 2.363 -5.110 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.567 -5.581 2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.126 -4.675 3.402 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.568 -8.760 2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.062 -8.068 2.066 1.00 0.00 H new ATOM 390 N LYS A 25 4.074 -2.988 -0.101 1.00 0.00 N ATOM 391 CA LYS A 25 4.306 -1.602 -0.468 1.00 0.00 C ATOM 392 C LYS A 25 3.090 -1.130 -1.249 1.00 0.00 C ATOM 393 O LYS A 25 2.529 -1.888 -2.046 1.00 0.00 O ATOM 394 CB LYS A 25 5.622 -1.499 -1.305 1.00 0.00 C ATOM 395 CG LYS A 25 6.065 -0.105 -1.744 1.00 0.00 C ATOM 396 CD LYS A 25 7.441 -0.066 -2.436 1.00 0.00 C ATOM 397 CE LYS A 25 8.660 -0.227 -1.505 1.00 0.00 C ATOM 398 NZ LYS A 25 8.655 0.791 -0.424 1.00 0.00 N ATOM 0 H LYS A 25 4.264 -3.627 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 25 4.435 -0.966 0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.429 -1.941 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.503 -2.112 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.318 0.304 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.092 0.547 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.473 -0.856 -3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.534 0.882 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.656 -1.225 -1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.578 -0.138 -2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.505 0.677 0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.649 1.743 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.807 0.667 0.165 1.00 0.00 H new ATOM 412 N CYS A 26 2.634 0.128 -1.026 1.00 0.00 N ATOM 413 CA CYS A 26 1.511 0.750 -1.705 1.00 0.00 C ATOM 414 C CYS A 26 1.924 1.387 -3.021 1.00 0.00 C ATOM 415 O CYS A 26 3.027 1.920 -3.156 1.00 0.00 O ATOM 416 CB CYS A 26 0.750 1.741 -0.767 1.00 0.00 C ATOM 417 SG CYS A 26 -0.874 1.047 -0.295 1.00 0.00 S ATOM 0 H CYS A 26 3.067 0.745 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 26 0.805 -0.041 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.344 1.935 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.612 2.697 -1.272 1.00 0.00 H new ATOM 422 N VAL A 27 1.017 1.316 -4.015 1.00 0.00 N ATOM 423 CA VAL A 27 1.198 1.752 -5.390 1.00 0.00 C ATOM 424 C VAL A 27 -0.114 2.411 -5.893 1.00 0.00 C ATOM 425 O VAL A 27 -1.202 2.237 -5.354 1.00 0.00 O ATOM 426 CB VAL A 27 1.657 0.557 -6.220 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.660 -0.623 -6.112 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.952 0.941 -7.679 1.00 0.00 C ATOM 0 H VAL A 27 0.087 0.928 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 27 1.972 2.514 -5.480 1.00 0.00 H new ATOM 0 HB VAL A 27 2.603 0.216 -5.799 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.017 -1.458 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.578 -0.936 -5.071 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.318 -0.307 -6.473 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.275 0.058 -8.230 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.050 1.345 -8.138 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.740 1.693 -7.705 1.00 0.00 H new HETATM 438 N NH2 A 28 -0.073 3.323 -6.886 1.00 0.00 N TER 441 NH2 A 28