USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -123:sc= 0.179 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 4:sc= 0.196 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 6 GLN : amide:sc= -0.896 K(o=-0.9,f=-1.8!) USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.02 (180deg=-0.238) USER MOD Single : A 10 GLN : amide:sc= 1.15 K(o=1.1,f=-1.9!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 17 SER OG : rot 173:sc= 1.32 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.466 K(o=-0.47,f=-7.7!) USER MOD Single : A 24 ASN : amide:sc= -0.666 K(o=-0.67,f=-8.1e-05) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.268 9.177 3.793 1.00 0.00 N ATOM 2 CA CYS A 1 -4.785 8.159 2.811 1.00 0.00 C ATOM 3 C CYS A 1 -3.264 8.162 2.793 1.00 0.00 C ATOM 4 O CYS A 1 -2.641 8.894 3.560 1.00 0.00 O ATOM 5 CB CYS A 1 -5.448 8.437 1.419 1.00 0.00 C ATOM 6 SG CYS A 1 -4.915 9.975 0.561 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.877 8.717 4.499 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.453 9.613 4.270 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.810 9.911 3.294 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.082 7.150 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.241 7.590 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.529 8.477 1.556 1.00 0.00 H new ATOM 13 N ARG A 2 -2.601 7.350 1.939 1.00 0.00 N ATOM 14 CA ARG A 2 -1.149 7.269 1.916 1.00 0.00 C ATOM 15 C ARG A 2 -0.609 7.222 0.504 1.00 0.00 C ATOM 16 O ARG A 2 -1.293 6.774 -0.420 1.00 0.00 O ATOM 17 CB ARG A 2 -0.619 6.099 2.780 1.00 0.00 C ATOM 18 CG ARG A 2 0.775 6.352 3.343 1.00 0.00 C ATOM 19 CD ARG A 2 0.866 7.126 4.682 1.00 0.00 C ATOM 20 NE ARG A 2 0.194 8.488 4.630 1.00 0.00 N ATOM 21 CZ ARG A 2 0.593 9.526 5.393 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.453 9.403 6.396 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.136 10.766 5.238 1.00 0.00 N ATOM 0 H ARG A 2 -3.063 6.745 1.260 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.774 8.187 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.310 5.922 3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.601 5.190 2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.266 5.388 3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.347 6.901 2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.406 6.531 5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.915 7.255 4.950 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.591 8.623 3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.846 8.489 6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.721 10.222 6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.552 10.969 4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.473 11.513 5.845 1.00 0.00 H new ATOM 37 N ILE A 3 0.633 7.745 0.354 1.00 0.00 N ATOM 38 CA ILE A 3 1.387 8.021 -0.833 1.00 0.00 C ATOM 39 C ILE A 3 2.130 6.838 -1.472 1.00 0.00 C ATOM 40 O ILE A 3 2.327 5.803 -0.828 1.00 0.00 O ATOM 41 CB ILE A 3 2.354 9.166 -0.503 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.097 8.944 0.848 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.544 10.485 -0.566 1.00 0.00 C ATOM 44 CD1 ILE A 3 2.480 9.603 2.097 1.00 0.00 C ATOM 0 H ILE A 3 1.170 8.005 1.181 1.00 0.00 H new ATOM 0 HA ILE A 3 0.664 8.287 -1.604 1.00 0.00 H new ATOM 0 HB ILE A 3 3.162 9.210 -1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.162 7.871 1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.117 9.312 0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.199 11.325 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.130 10.610 -1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.732 10.449 0.161 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.091 9.372 2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.441 10.683 1.957 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.471 9.220 2.250 1.00 0.00 H new HETATM 56 N HYP A 4 2.563 6.969 -2.764 1.00 0.00 N HETATM 57 CA HYP A 4 3.211 5.921 -3.557 1.00 0.00 C HETATM 58 C HYP A 4 4.567 5.437 -3.058 1.00 0.00 C HETATM 59 O HYP A 4 5.483 6.247 -2.918 1.00 0.00 O HETATM 60 CB HYP A 4 3.392 6.570 -4.959 1.00 0.00 C HETATM 61 CG HYP A 4 2.241 7.550 -5.082 1.00 0.00 C HETATM 62 CD HYP A 4 2.180 8.094 -3.640 1.00 0.00 C HETATM 63 OD1 HYP A 4 1.072 6.817 -5.443 1.00 0.00 O HETATM 0 HD23 HYP A 4 1.179 8.452 -3.400 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.859 8.937 -3.512 1.00 0.00 H new HETATM 0 HG HYP A 4 2.339 8.339 -5.828 1.00 0.00 H new HETATM 0 HD1 HYP A 4 1.279 5.859 -5.463 1.00 0.00 H new HETATM 0 HB3 HYP A 4 4.354 7.077 -5.039 1.00 0.00 H new HETATM 0 HB2 HYP A 4 3.360 5.820 -5.749 1.00 0.00 H new HETATM 0 HA HYP A 4 2.591 5.025 -3.521 1.00 0.00 H new ATOM 71 N ASN A 5 4.677 4.101 -2.832 1.00 0.00 N ATOM 72 CA ASN A 5 5.875 3.366 -2.428 1.00 0.00 C ATOM 73 C ASN A 5 6.145 3.415 -0.927 1.00 0.00 C ATOM 74 O ASN A 5 7.270 3.245 -0.467 1.00 0.00 O ATOM 75 CB ASN A 5 7.172 3.662 -3.258 1.00 0.00 C ATOM 76 CG ASN A 5 6.980 3.297 -4.725 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.775 2.142 -5.078 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.085 4.284 -5.632 1.00 0.00 N ATOM 0 H ASN A 5 3.873 3.482 -2.938 1.00 0.00 H new ATOM 0 HA ASN A 5 5.612 2.339 -2.681 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.428 4.718 -3.173 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.008 3.097 -2.846 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.994 4.075 -6.626 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.256 5.242 -5.326 1.00 0.00 H new ATOM 85 N GLN A 6 5.074 3.602 -0.120 1.00 0.00 N ATOM 86 CA GLN A 6 5.123 3.574 1.336 1.00 0.00 C ATOM 87 C GLN A 6 4.478 2.262 1.769 1.00 0.00 C ATOM 88 O GLN A 6 3.583 1.765 1.097 1.00 0.00 O ATOM 89 CB GLN A 6 4.462 4.846 1.961 1.00 0.00 C ATOM 90 CG GLN A 6 5.081 5.291 3.320 1.00 0.00 C ATOM 91 CD GLN A 6 4.800 4.278 4.434 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.715 3.636 4.945 1.00 0.00 O ATOM 93 NE2 GLN A 6 3.510 4.052 4.770 1.00 0.00 N ATOM 0 H GLN A 6 4.138 3.779 -0.485 1.00 0.00 H new ATOM 0 HA GLN A 6 6.148 3.606 1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.544 5.669 1.251 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.399 4.654 2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.158 5.415 3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.676 6.263 3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.766 4.597 4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.281 3.337 5.460 1.00 0.00 H new ATOM 102 N LYS A 7 4.935 1.651 2.887 1.00 0.00 N ATOM 103 CA LYS A 7 4.550 0.357 3.445 1.00 0.00 C ATOM 104 C LYS A 7 3.151 0.302 4.082 1.00 0.00 C ATOM 105 O LYS A 7 2.770 1.188 4.850 1.00 0.00 O ATOM 106 CB LYS A 7 5.634 -0.054 4.485 1.00 0.00 C ATOM 107 CG LYS A 7 6.967 -0.552 3.885 1.00 0.00 C ATOM 108 CD LYS A 7 7.795 0.476 3.085 1.00 0.00 C ATOM 109 CE LYS A 7 9.261 0.069 2.890 1.00 0.00 C ATOM 110 NZ LYS A 7 9.993 0.103 4.179 1.00 0.00 N ATOM 0 H LYS A 7 5.645 2.101 3.464 1.00 0.00 H new ATOM 0 HA LYS A 7 4.490 -0.342 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.841 0.802 5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.225 -0.839 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.587 -0.928 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.751 -1.397 3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.334 0.619 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.759 1.437 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.311 -0.933 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.738 0.742 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.017 0.111 3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.729 0.960 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.748 -0.738 4.740 1.00 0.00 H new ATOM 124 N CYS A 8 2.356 -0.753 3.749 1.00 0.00 N ATOM 125 CA CYS A 8 0.982 -0.976 4.207 1.00 0.00 C ATOM 126 C CYS A 8 0.758 -2.373 4.765 1.00 0.00 C ATOM 127 O CYS A 8 1.582 -2.911 5.499 1.00 0.00 O ATOM 128 CB CYS A 8 -0.032 -0.614 3.065 1.00 0.00 C ATOM 129 SG CYS A 8 0.184 -1.565 1.500 1.00 0.00 S ATOM 0 H CYS A 8 2.682 -1.494 3.128 1.00 0.00 H new ATOM 0 HA CYS A 8 0.802 -0.307 5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.045 -0.776 3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.060 0.449 2.842 1.00 0.00 H new ATOM 134 N PHE A 9 -0.425 -2.935 4.429 1.00 0.00 N ATOM 135 CA PHE A 9 -1.015 -4.177 4.860 1.00 0.00 C ATOM 136 C PHE A 9 -1.988 -4.536 3.743 1.00 0.00 C ATOM 137 O PHE A 9 -2.639 -3.644 3.203 1.00 0.00 O ATOM 138 CB PHE A 9 -1.799 -3.882 6.174 1.00 0.00 C ATOM 139 CG PHE A 9 -0.954 -4.152 7.384 1.00 0.00 C ATOM 140 CD1 PHE A 9 -0.591 -5.470 7.719 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.553 -3.097 8.222 1.00 0.00 C ATOM 142 CE1 PHE A 9 0.165 -5.731 8.875 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.203 -3.353 9.376 1.00 0.00 C ATOM 144 CZ PHE A 9 0.559 -4.670 9.704 1.00 0.00 C ATOM 0 H PHE A 9 -1.042 -2.456 3.773 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.298 -4.976 5.045 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.125 -2.842 6.180 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.698 -4.498 6.210 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.896 -6.288 7.083 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.829 -2.082 7.976 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.442 -6.745 9.124 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.511 -2.536 10.012 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.137 -4.867 10.595 1.00 0.00 H new ATOM 154 N GLN A 10 -2.143 -5.843 3.384 1.00 0.00 N ATOM 155 CA GLN A 10 -2.971 -6.355 2.280 1.00 0.00 C ATOM 156 C GLN A 10 -4.490 -6.373 2.503 1.00 0.00 C ATOM 157 O GLN A 10 -5.249 -6.928 1.712 1.00 0.00 O ATOM 158 CB GLN A 10 -2.538 -7.806 1.874 1.00 0.00 C ATOM 159 CG GLN A 10 -1.043 -8.119 1.681 1.00 0.00 C ATOM 160 CD GLN A 10 -0.341 -7.219 0.665 1.00 0.00 C ATOM 161 OE1 GLN A 10 -0.898 -6.342 0.017 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.981 -7.349 0.462 1.00 0.00 N ATOM 0 H GLN A 10 -1.668 -6.593 3.887 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.785 -5.625 1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.920 -8.487 2.635 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.047 -8.051 0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.537 -8.027 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.938 -9.157 1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.507 -8.060 0.969 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.458 -6.736 -0.200 1.00 0.00 H new ATOM 171 N HIS A 11 -4.930 -5.792 3.634 1.00 0.00 N ATOM 172 CA HIS A 11 -6.295 -5.749 4.115 1.00 0.00 C ATOM 173 C HIS A 11 -6.464 -4.486 4.950 1.00 0.00 C ATOM 174 O HIS A 11 -6.931 -4.537 6.087 1.00 0.00 O ATOM 175 CB HIS A 11 -6.608 -7.044 4.944 1.00 0.00 C ATOM 176 CG HIS A 11 -5.380 -7.556 5.666 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.566 -8.560 5.176 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.686 -6.990 6.692 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.425 -8.540 5.906 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.450 -7.601 6.828 1.00 0.00 N ATOM 0 H HIS A 11 -4.289 -5.313 4.266 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.001 -5.720 3.285 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.394 -6.831 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.989 -7.819 4.279 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.047 -6.182 7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.595 -9.213 5.750 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.717 -7.372 7.499 1.00 0.00 H new ATOM 188 N LEU A 12 -6.085 -3.308 4.385 1.00 0.00 N ATOM 189 CA LEU A 12 -6.190 -2.007 5.025 1.00 0.00 C ATOM 190 C LEU A 12 -6.260 -1.033 3.859 1.00 0.00 C ATOM 191 O LEU A 12 -5.393 -1.058 2.988 1.00 0.00 O ATOM 192 CB LEU A 12 -4.965 -1.702 5.960 1.00 0.00 C ATOM 193 CG LEU A 12 -5.138 -0.590 7.030 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.176 -0.963 8.094 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.812 -0.325 7.758 1.00 0.00 C ATOM 0 H LEU A 12 -5.690 -3.257 3.446 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.057 -1.942 5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.697 -2.625 6.474 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.119 -1.432 5.328 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.473 0.296 6.490 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.261 -0.154 8.819 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.143 -1.126 7.618 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.864 -1.875 8.603 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.956 0.457 8.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.479 -1.238 8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.059 -0.006 7.038 1.00 0.00 H new ATOM 207 N ASP A 13 -7.294 -0.158 3.779 1.00 0.00 N ATOM 208 CA ASP A 13 -7.556 0.748 2.666 1.00 0.00 C ATOM 209 C ASP A 13 -6.971 2.144 2.877 1.00 0.00 C ATOM 210 O ASP A 13 -7.513 3.162 2.452 1.00 0.00 O ATOM 211 CB ASP A 13 -9.102 0.798 2.444 1.00 0.00 C ATOM 212 CG ASP A 13 -9.443 1.229 1.019 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.004 0.495 0.090 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.133 2.269 0.837 1.00 0.00 O ATOM 0 H ASP A 13 -7.986 -0.072 4.523 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.055 0.367 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.532 -0.184 2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.551 1.492 3.154 1.00 0.00 H new ATOM 219 N ASP A 14 -5.803 2.220 3.560 1.00 0.00 N ATOM 220 CA ASP A 14 -5.122 3.457 3.894 1.00 0.00 C ATOM 221 C ASP A 14 -4.181 3.974 2.814 1.00 0.00 C ATOM 222 O ASP A 14 -3.456 4.918 3.077 1.00 0.00 O ATOM 223 CB ASP A 14 -4.403 3.371 5.283 1.00 0.00 C ATOM 224 CG ASP A 14 -3.100 2.541 5.302 1.00 0.00 C ATOM 225 OD1 ASP A 14 -3.150 1.349 4.894 1.00 0.00 O ATOM 226 OD2 ASP A 14 -2.047 3.104 5.706 1.00 0.00 O ATOM 0 H ASP A 14 -5.311 1.392 3.894 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.917 4.200 3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.175 4.383 5.619 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.097 2.944 6.007 1.00 0.00 H new ATOM 231 N CYS A 15 -4.162 3.360 1.605 1.00 0.00 N ATOM 232 CA CYS A 15 -3.377 3.755 0.437 1.00 0.00 C ATOM 233 C CYS A 15 -4.305 4.603 -0.404 1.00 0.00 C ATOM 234 O CYS A 15 -5.487 4.293 -0.543 1.00 0.00 O ATOM 235 CB CYS A 15 -2.826 2.585 -0.431 1.00 0.00 C ATOM 236 SG CYS A 15 -1.778 1.426 0.488 1.00 0.00 S ATOM 0 H CYS A 15 -4.729 2.532 1.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.484 4.271 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.665 2.039 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.254 2.999 -1.261 1.00 0.00 H new ATOM 241 N CYS A 16 -3.778 5.738 -0.947 1.00 0.00 N ATOM 242 CA CYS A 16 -4.531 6.769 -1.664 1.00 0.00 C ATOM 243 C CYS A 16 -4.988 6.428 -3.060 1.00 0.00 C ATOM 244 O CYS A 16 -5.924 7.040 -3.568 1.00 0.00 O ATOM 245 CB CYS A 16 -3.824 8.155 -1.586 1.00 0.00 C ATOM 246 SG CYS A 16 -5.015 9.531 -1.420 1.00 0.00 S ATOM 0 H CYS A 16 -2.783 5.952 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.472 6.826 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.140 8.165 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.222 8.304 -2.482 1.00 0.00 H new ATOM 251 N SER A 17 -4.363 5.381 -3.654 1.00 0.00 N ATOM 252 CA SER A 17 -4.702 4.721 -4.910 1.00 0.00 C ATOM 253 C SER A 17 -5.810 3.692 -4.683 1.00 0.00 C ATOM 254 O SER A 17 -6.698 3.523 -5.511 1.00 0.00 O ATOM 255 CB SER A 17 -3.443 4.008 -5.487 1.00 0.00 C ATOM 256 OG SER A 17 -2.740 3.270 -4.476 1.00 0.00 O ATOM 0 H SER A 17 -3.545 4.953 -3.221 1.00 0.00 H new ATOM 0 HA SER A 17 -5.052 5.472 -5.618 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.743 3.333 -6.288 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.775 4.749 -5.927 1.00 0.00 H new ATOM 0 HG SER A 17 -2.025 2.745 -4.892 1.00 0.00 H new ATOM 262 N ARG A 18 -5.720 3.006 -3.516 1.00 0.00 N ATOM 263 CA ARG A 18 -6.600 1.991 -2.945 1.00 0.00 C ATOM 264 C ARG A 18 -6.209 0.586 -3.415 1.00 0.00 C ATOM 265 O ARG A 18 -7.041 -0.252 -3.765 1.00 0.00 O ATOM 266 CB ARG A 18 -8.147 2.294 -2.988 1.00 0.00 C ATOM 267 CG ARG A 18 -8.698 3.382 -2.012 1.00 0.00 C ATOM 268 CD ARG A 18 -8.556 4.867 -2.397 1.00 0.00 C ATOM 269 NE ARG A 18 -9.248 5.666 -1.320 1.00 0.00 N ATOM 270 CZ ARG A 18 -8.883 6.890 -0.933 1.00 0.00 C ATOM 271 NH1 ARG A 18 -7.934 7.609 -1.501 1.00 0.00 N ATOM 272 NH2 ARG A 18 -9.539 7.475 0.047 1.00 0.00 N ATOM 0 H ARG A 18 -4.933 3.182 -2.891 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.418 2.035 -1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.403 2.594 -4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.677 1.363 -2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.758 3.181 -1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.205 3.242 -1.050 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.505 5.148 -2.472 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.007 5.059 -3.370 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.051 5.241 -0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.419 7.235 -2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.716 8.539 -1.143 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.315 6.993 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.271 8.410 0.353 1.00 0.00 H new ATOM 286 N LYS A 19 -4.873 0.326 -3.411 1.00 0.00 N ATOM 287 CA LYS A 19 -4.279 -0.935 -3.778 1.00 0.00 C ATOM 288 C LYS A 19 -2.893 -0.957 -3.175 1.00 0.00 C ATOM 289 O LYS A 19 -2.106 -0.017 -3.318 1.00 0.00 O ATOM 290 CB LYS A 19 -4.197 -1.127 -5.330 1.00 0.00 C ATOM 291 CG LYS A 19 -3.500 -2.393 -5.843 1.00 0.00 C ATOM 292 CD LYS A 19 -3.638 -2.559 -7.359 1.00 0.00 C ATOM 293 CE LYS A 19 -3.716 -4.031 -7.740 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.799 -4.201 -9.204 1.00 0.00 N ATOM 0 H LYS A 19 -4.182 1.026 -3.140 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.896 -1.752 -3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.212 -1.116 -5.726 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.682 -0.263 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.443 -2.356 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.923 -3.265 -5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.533 -2.042 -7.705 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.788 -2.095 -7.859 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.839 -4.554 -7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.587 -4.485 -7.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.851 -5.214 -9.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.649 -3.721 -9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.955 -3.788 -9.650 1.00 0.00 H new ATOM 308 N CYS A 20 -2.542 -2.095 -2.530 1.00 0.00 N ATOM 309 CA CYS A 20 -1.223 -2.444 -2.035 1.00 0.00 C ATOM 310 C CYS A 20 -0.612 -3.443 -3.036 1.00 0.00 C ATOM 311 O CYS A 20 -1.286 -3.961 -3.921 1.00 0.00 O ATOM 312 CB CYS A 20 -1.347 -3.111 -0.630 1.00 0.00 C ATOM 313 SG CYS A 20 -1.666 -1.929 0.727 1.00 0.00 S ATOM 0 H CYS A 20 -3.226 -2.827 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.596 -1.558 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.153 -3.844 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.428 -3.656 -0.415 1.00 0.00 H new ATOM 318 N ASN A 21 0.694 -3.760 -2.913 1.00 0.00 N ATOM 319 CA ASN A 21 1.381 -4.747 -3.734 1.00 0.00 C ATOM 320 C ASN A 21 1.894 -5.901 -2.874 1.00 0.00 C ATOM 321 O ASN A 21 1.929 -5.829 -1.643 1.00 0.00 O ATOM 322 CB ASN A 21 2.495 -4.093 -4.646 1.00 0.00 C ATOM 323 CG ASN A 21 3.840 -3.698 -3.985 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.314 -4.230 -2.983 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.578 -2.755 -4.605 1.00 0.00 N ATOM 0 H ASN A 21 1.302 -3.321 -2.222 1.00 0.00 H new ATOM 0 HA ASN A 21 0.660 -5.173 -4.432 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.713 -4.789 -5.456 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.071 -3.197 -5.100 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.497 -2.505 -4.240 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.217 -2.292 -5.439 1.00 0.00 H new ATOM 332 N ARG A 22 2.400 -6.956 -3.573 1.00 0.00 N ATOM 333 CA ARG A 22 3.089 -8.182 -3.105 1.00 0.00 C ATOM 334 C ARG A 22 4.168 -8.074 -2.012 1.00 0.00 C ATOM 335 O ARG A 22 4.318 -8.963 -1.178 1.00 0.00 O ATOM 336 CB ARG A 22 3.715 -8.971 -4.321 1.00 0.00 C ATOM 337 CG ARG A 22 5.043 -8.467 -5.011 1.00 0.00 C ATOM 338 CD ARG A 22 6.209 -9.467 -4.950 1.00 0.00 C ATOM 339 NE ARG A 22 6.552 -9.579 -3.501 1.00 0.00 N ATOM 340 CZ ARG A 22 7.325 -10.522 -2.969 1.00 0.00 C ATOM 341 NH1 ARG A 22 8.123 -11.297 -3.688 1.00 0.00 N ATOM 342 NH2 ARG A 22 7.260 -10.677 -1.659 1.00 0.00 N ATOM 0 H ARG A 22 2.324 -6.963 -4.590 1.00 0.00 H new ATOM 0 HA ARG A 22 2.265 -8.700 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.897 -9.991 -3.982 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.951 -9.024 -5.096 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.831 -8.238 -6.055 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.354 -7.536 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.921 -10.434 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.061 -9.114 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 22 6.163 -8.878 -2.870 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.165 -11.185 -4.701 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.695 -12.005 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.638 -10.088 -1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.832 -11.386 -1.200 1.00 0.00 H new ATOM 356 N PHE A 23 4.983 -6.985 -2.036 1.00 0.00 N ATOM 357 CA PHE A 23 6.098 -6.652 -1.149 1.00 0.00 C ATOM 358 C PHE A 23 5.687 -6.083 0.212 1.00 0.00 C ATOM 359 O PHE A 23 6.526 -6.063 1.109 1.00 0.00 O ATOM 360 CB PHE A 23 7.047 -5.584 -1.815 1.00 0.00 C ATOM 361 CG PHE A 23 7.724 -6.092 -3.061 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.715 -7.083 -2.968 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.457 -5.525 -4.325 1.00 0.00 C ATOM 364 CE1 PHE A 23 9.423 -7.505 -4.104 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.161 -5.944 -5.468 1.00 0.00 C ATOM 366 CZ PHE A 23 9.148 -6.930 -5.354 1.00 0.00 C ATOM 0 H PHE A 23 4.853 -6.263 -2.745 1.00 0.00 H new ATOM 0 HA PHE A 23 6.596 -7.608 -0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.467 -4.694 -2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.806 -5.281 -1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.935 -7.527 -2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.702 -4.759 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.179 -8.272 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.941 -5.506 -6.431 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.698 -7.248 -6.228 1.00 0.00 H new ATOM 376 N ASN A 24 4.409 -5.604 0.353 1.00 0.00 N ATOM 377 CA ASN A 24 3.780 -4.997 1.539 1.00 0.00 C ATOM 378 C ASN A 24 3.686 -3.478 1.377 1.00 0.00 C ATOM 379 O ASN A 24 3.507 -2.736 2.332 1.00 0.00 O ATOM 380 CB ASN A 24 4.437 -5.459 2.905 1.00 0.00 C ATOM 381 CG ASN A 24 3.642 -5.357 4.181 1.00 0.00 C ATOM 382 OD1 ASN A 24 4.219 -5.299 5.258 1.00 0.00 O ATOM 383 ND2 ASN A 24 2.304 -5.430 4.130 1.00 0.00 N ATOM 0 H ASN A 24 3.755 -5.643 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 24 2.760 -5.375 1.603 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.736 -6.501 2.788 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.350 -4.879 3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.760 -5.437 4.993 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.830 -5.478 3.228 1.00 0.00 H new ATOM 390 N LYS A 25 3.818 -2.976 0.125 1.00 0.00 N ATOM 391 CA LYS A 25 3.893 -1.567 -0.231 1.00 0.00 C ATOM 392 C LYS A 25 2.655 -1.015 -0.938 1.00 0.00 C ATOM 393 O LYS A 25 2.042 -1.702 -1.754 1.00 0.00 O ATOM 394 CB LYS A 25 5.143 -1.501 -1.151 1.00 0.00 C ATOM 395 CG LYS A 25 5.772 -0.150 -1.444 1.00 0.00 C ATOM 396 CD LYS A 25 7.065 -0.237 -2.285 1.00 0.00 C ATOM 397 CE LYS A 25 8.173 -1.172 -1.761 1.00 0.00 C ATOM 398 NZ LYS A 25 8.521 -0.854 -0.357 1.00 0.00 N ATOM 0 H LYS A 25 3.876 -3.584 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 25 3.955 -0.945 0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.912 -2.132 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.873 -1.952 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.048 0.472 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.995 0.349 -0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.795 -0.560 -3.290 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.481 0.767 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.842 -2.208 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.059 -1.078 -2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.269 -1.498 -0.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.859 0.128 -0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.680 -0.968 0.243 1.00 0.00 H new ATOM 412 N CYS A 26 2.281 0.277 -0.673 1.00 0.00 N ATOM 413 CA CYS A 26 1.216 1.081 -1.301 1.00 0.00 C ATOM 414 C CYS A 26 1.642 1.502 -2.705 1.00 0.00 C ATOM 415 O CYS A 26 2.426 2.444 -2.865 1.00 0.00 O ATOM 416 CB CYS A 26 0.927 2.450 -0.557 1.00 0.00 C ATOM 417 SG CYS A 26 -0.060 2.400 0.969 1.00 0.00 S ATOM 0 H CYS A 26 2.766 0.813 0.047 1.00 0.00 H new ATOM 0 HA CYS A 26 0.334 0.441 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.886 2.910 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.422 3.112 -1.260 1.00 0.00 H new ATOM 422 N VAL A 27 1.125 0.825 -3.754 1.00 0.00 N ATOM 423 CA VAL A 27 1.427 1.154 -5.136 1.00 0.00 C ATOM 424 C VAL A 27 0.667 2.451 -5.527 1.00 0.00 C ATOM 425 O VAL A 27 -0.550 2.549 -5.633 1.00 0.00 O ATOM 426 CB VAL A 27 1.182 -0.011 -6.091 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.248 -0.572 -5.986 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.527 0.384 -7.542 1.00 0.00 C ATOM 0 H VAL A 27 0.487 0.036 -3.650 1.00 0.00 H new ATOM 0 HA VAL A 27 2.496 1.347 -5.228 1.00 0.00 H new ATOM 0 HB VAL A 27 1.851 -0.816 -5.788 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.367 -1.398 -6.687 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.425 -0.928 -4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.965 0.213 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.344 -0.463 -8.203 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.904 1.224 -7.848 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.577 0.670 -7.601 1.00 0.00 H new HETATM 438 N NH2 A 28 1.408 3.561 -5.707 1.00 0.00 N TER 441 NH2 A 28