USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -136:sc= 0.0336 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.198 X(o=0.2,f=-0.0091) USER MOD Single : A 6 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.3) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00314) USER MOD Single : A 10 GLN : amide:sc= 0.144 X(o=0.14,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.421 X(o=-0.42,f=-0.9) USER MOD Single : A 17 SER OG : rot 164:sc= 1.34 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.992 K(o=0.99,f=-7.4!) USER MOD Single : A 24 ASN : amide:sc= 0.851 K(o=0.85,f=-0.18) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= -0.603 (180deg=-0.644) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.021 8.817 4.297 1.00 0.00 N ATOM 2 CA CYS A 1 -4.568 7.683 3.410 1.00 0.00 C ATOM 3 C CYS A 1 -3.123 7.303 3.713 1.00 0.00 C ATOM 4 O CYS A 1 -2.699 7.379 4.862 1.00 0.00 O ATOM 5 CB CYS A 1 -4.838 8.031 1.894 1.00 0.00 C ATOM 6 SG CYS A 1 -3.879 9.429 1.189 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.975 8.615 4.658 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.363 8.917 5.096 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.038 9.701 3.749 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.156 6.791 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.632 7.142 1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.899 8.253 1.779 1.00 0.00 H new ATOM 13 N ARG A 2 -2.347 6.908 2.676 1.00 0.00 N ATOM 14 CA ARG A 2 -0.952 6.541 2.691 1.00 0.00 C ATOM 15 C ARG A 2 -0.491 6.977 1.317 1.00 0.00 C ATOM 16 O ARG A 2 -1.312 6.970 0.396 1.00 0.00 O ATOM 17 CB ARG A 2 -0.784 5.012 2.846 1.00 0.00 C ATOM 18 CG ARG A 2 0.669 4.518 2.974 1.00 0.00 C ATOM 19 CD ARG A 2 1.434 4.939 4.239 1.00 0.00 C ATOM 20 NE ARG A 2 0.488 4.896 5.405 1.00 0.00 N ATOM 21 CZ ARG A 2 0.283 3.875 6.249 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.828 2.667 6.148 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.529 4.024 7.296 1.00 0.00 N ATOM 0 H ARG A 2 -2.736 6.839 1.736 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.395 6.990 3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.339 4.690 3.727 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.242 4.524 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.663 3.429 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.226 4.872 2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.278 4.271 4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.841 5.943 4.119 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.061 5.739 5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.462 2.456 5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.612 1.950 6.841 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.996 4.917 7.456 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.683 3.245 7.937 1.00 0.00 H new ATOM 37 N ILE A 3 0.800 7.376 1.137 1.00 0.00 N ATOM 38 CA ILE A 3 1.365 7.859 -0.114 1.00 0.00 C ATOM 39 C ILE A 3 2.066 6.758 -0.935 1.00 0.00 C ATOM 40 O ILE A 3 2.317 5.672 -0.403 1.00 0.00 O ATOM 41 CB ILE A 3 2.275 9.075 0.143 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.490 8.769 1.056 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.386 10.217 0.688 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.473 9.942 1.150 1.00 0.00 C ATOM 0 H ILE A 3 1.481 7.362 1.896 1.00 0.00 H new ATOM 0 HA ILE A 3 0.533 8.184 -0.739 1.00 0.00 H new ATOM 0 HB ILE A 3 2.738 9.376 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.134 8.518 2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.013 7.892 0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.001 11.096 0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.620 10.464 -0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.910 9.897 1.615 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.303 9.670 1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.854 10.178 0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.961 10.814 1.558 1.00 0.00 H new HETATM 56 N HYP A 4 2.374 6.973 -2.249 1.00 0.00 N HETATM 57 CA HYP A 4 2.935 5.974 -3.167 1.00 0.00 C HETATM 58 C HYP A 4 4.376 5.581 -2.836 1.00 0.00 C HETATM 59 O HYP A 4 5.191 6.446 -2.506 1.00 0.00 O HETATM 60 CB HYP A 4 2.819 6.626 -4.576 1.00 0.00 C HETATM 61 CG HYP A 4 1.795 7.753 -4.436 1.00 0.00 C HETATM 62 CD HYP A 4 1.998 8.187 -2.988 1.00 0.00 C HETATM 63 OD1 HYP A 4 0.475 7.251 -4.602 1.00 0.00 O HETATM 0 HD23 HYP A 4 1.087 8.625 -2.581 1.00 0.00 H new HETATM 0 HD22 HYP A 4 2.777 8.946 -2.914 1.00 0.00 H new HETATM 0 HG HYP A 4 1.919 8.550 -5.169 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -0.168 7.984 -4.508 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.783 7.013 -4.907 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.497 5.896 -5.318 1.00 0.00 H new HETATM 0 HA HYP A 4 2.392 5.032 -3.096 1.00 0.00 H new ATOM 71 N ASN A 5 4.657 4.247 -2.886 1.00 0.00 N ATOM 72 CA ASN A 5 5.915 3.568 -2.580 1.00 0.00 C ATOM 73 C ASN A 5 6.234 3.481 -1.087 1.00 0.00 C ATOM 74 O ASN A 5 7.385 3.332 -0.679 1.00 0.00 O ATOM 75 CB ASN A 5 7.127 3.866 -3.554 1.00 0.00 C ATOM 76 CG ASN A 5 7.837 5.225 -3.479 1.00 0.00 C ATOM 77 OD1 ASN A 5 7.801 6.053 -4.379 1.00 0.00 O ATOM 78 ND2 ASN A 5 8.595 5.473 -2.398 1.00 0.00 N ATOM 0 H ASN A 5 3.939 3.579 -3.166 1.00 0.00 H new ATOM 0 HA ASN A 5 5.717 2.529 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.879 3.095 -3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.765 3.742 -4.575 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.128 6.340 -2.337 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.637 4.794 -1.638 1.00 0.00 H new ATOM 85 N GLN A 6 5.178 3.569 -0.242 1.00 0.00 N ATOM 86 CA GLN A 6 5.248 3.483 1.199 1.00 0.00 C ATOM 87 C GLN A 6 4.497 2.250 1.624 1.00 0.00 C ATOM 88 O GLN A 6 3.572 1.809 0.949 1.00 0.00 O ATOM 89 CB GLN A 6 4.671 4.769 1.863 1.00 0.00 C ATOM 90 CG GLN A 6 4.932 4.916 3.382 1.00 0.00 C ATOM 91 CD GLN A 6 6.384 4.607 3.720 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.602 3.674 4.481 1.00 0.00 O ATOM 93 NE2 GLN A 6 7.386 5.291 3.124 1.00 0.00 N ATOM 0 H GLN A 6 4.226 3.707 -0.580 1.00 0.00 H new ATOM 0 HA GLN A 6 6.285 3.409 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.091 5.637 1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.594 4.791 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.689 5.930 3.700 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.276 4.243 3.934 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.172 6.064 2.494 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.357 5.034 3.304 1.00 0.00 H new ATOM 102 N LYS A 7 4.902 1.653 2.760 1.00 0.00 N ATOM 103 CA LYS A 7 4.404 0.410 3.319 1.00 0.00 C ATOM 104 C LYS A 7 2.975 0.410 3.869 1.00 0.00 C ATOM 105 O LYS A 7 2.555 1.348 4.547 1.00 0.00 O ATOM 106 CB LYS A 7 5.392 -0.073 4.425 1.00 0.00 C ATOM 107 CG LYS A 7 6.880 -0.042 4.027 1.00 0.00 C ATOM 108 CD LYS A 7 7.184 -0.640 2.646 1.00 0.00 C ATOM 109 CE LYS A 7 8.669 -0.931 2.441 1.00 0.00 C ATOM 110 NZ LYS A 7 8.891 -1.409 1.059 1.00 0.00 N ATOM 0 H LYS A 7 5.634 2.063 3.340 1.00 0.00 H new ATOM 0 HA LYS A 7 4.350 -0.270 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.255 0.548 5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.128 -1.092 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.226 0.991 4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.455 -0.584 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.617 -1.563 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.844 0.050 1.874 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.256 -0.031 2.625 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.005 -1.682 3.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.897 -1.640 0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.316 -2.259 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.617 -0.665 0.386 1.00 0.00 H new ATOM 124 N CYS A 8 2.230 -0.691 3.580 1.00 0.00 N ATOM 125 CA CYS A 8 0.881 -1.022 4.040 1.00 0.00 C ATOM 126 C CYS A 8 0.922 -2.023 5.201 1.00 0.00 C ATOM 127 O CYS A 8 1.953 -2.584 5.556 1.00 0.00 O ATOM 128 CB CYS A 8 -0.006 -1.779 2.968 1.00 0.00 C ATOM 129 SG CYS A 8 -0.201 -1.010 1.348 1.00 0.00 S ATOM 0 H CYS A 8 2.600 -1.419 2.969 1.00 0.00 H new ATOM 0 HA CYS A 8 0.462 -0.048 4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.421 -2.771 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.999 -1.920 3.394 1.00 0.00 H new ATOM 134 N PHE A 9 -0.295 -2.349 5.695 1.00 0.00 N ATOM 135 CA PHE A 9 -0.677 -3.449 6.565 1.00 0.00 C ATOM 136 C PHE A 9 -1.667 -4.129 5.619 1.00 0.00 C ATOM 137 O PHE A 9 -2.740 -3.578 5.373 1.00 0.00 O ATOM 138 CB PHE A 9 -1.335 -3.048 7.927 1.00 0.00 C ATOM 139 CG PHE A 9 -0.326 -2.614 8.967 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.496 -1.485 8.781 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.227 -3.309 10.190 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.410 -1.078 9.763 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.683 -2.907 11.184 1.00 0.00 C ATOM 144 CZ PHE A 9 1.507 -1.795 10.964 1.00 0.00 C ATOM 0 H PHE A 9 -1.107 -1.779 5.460 1.00 0.00 H new ATOM 0 HA PHE A 9 0.163 -4.042 6.927 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.044 -2.238 7.757 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.904 -3.894 8.312 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.420 -0.921 7.863 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.861 -4.165 10.366 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.037 -0.215 9.595 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.747 -3.453 12.113 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.216 -1.490 11.719 1.00 0.00 H new ATOM 154 N GLN A 10 -1.293 -5.284 4.977 1.00 0.00 N ATOM 155 CA GLN A 10 -1.975 -5.929 3.831 1.00 0.00 C ATOM 156 C GLN A 10 -3.485 -6.205 3.845 1.00 0.00 C ATOM 157 O GLN A 10 -4.094 -6.366 2.793 1.00 0.00 O ATOM 158 CB GLN A 10 -1.196 -7.159 3.254 1.00 0.00 C ATOM 159 CG GLN A 10 0.316 -6.924 2.991 1.00 0.00 C ATOM 160 CD GLN A 10 0.839 -7.904 1.941 1.00 0.00 C ATOM 161 OE1 GLN A 10 0.944 -9.104 2.171 1.00 0.00 O ATOM 162 NE2 GLN A 10 1.165 -7.396 0.732 1.00 0.00 N ATOM 0 H GLN A 10 -0.466 -5.806 5.269 1.00 0.00 H new ATOM 0 HA GLN A 10 -1.933 -5.071 3.160 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.302 -7.993 3.948 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.668 -7.461 2.319 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.477 -5.900 2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 10 0.875 -7.045 3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.072 -6.395 0.557 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.504 -8.013 -0.006 1.00 0.00 H new ATOM 171 N HIS A 11 -4.136 -6.178 5.035 1.00 0.00 N ATOM 172 CA HIS A 11 -5.584 -6.223 5.226 1.00 0.00 C ATOM 173 C HIS A 11 -6.280 -4.852 5.080 1.00 0.00 C ATOM 174 O HIS A 11 -7.502 -4.778 5.080 1.00 0.00 O ATOM 175 CB HIS A 11 -5.922 -6.826 6.622 1.00 0.00 C ATOM 176 CG HIS A 11 -5.134 -6.174 7.746 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.083 -6.804 8.382 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.185 -4.917 8.285 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.563 -5.917 9.264 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.189 -4.760 9.233 1.00 0.00 N ATOM 0 H HIS A 11 -3.631 -6.122 5.920 1.00 0.00 H new ATOM 0 HA HIS A 11 -5.969 -6.856 4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.988 -6.709 6.816 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.715 -7.896 6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.900 -4.156 8.010 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.731 -6.134 9.917 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.985 -3.928 9.787 1.00 0.00 H new ATOM 188 N LEU A 12 -5.529 -3.721 4.954 1.00 0.00 N ATOM 189 CA LEU A 12 -6.041 -2.365 4.832 1.00 0.00 C ATOM 190 C LEU A 12 -5.931 -1.862 3.381 1.00 0.00 C ATOM 191 O LEU A 12 -4.905 -2.060 2.739 1.00 0.00 O ATOM 192 CB LEU A 12 -5.181 -1.511 5.787 1.00 0.00 C ATOM 193 CG LEU A 12 -5.811 -0.238 6.373 1.00 0.00 C ATOM 194 CD1 LEU A 12 -7.135 -0.468 7.131 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.795 0.350 7.336 1.00 0.00 C ATOM 0 H LEU A 12 -4.510 -3.754 4.936 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.098 -2.309 5.090 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.873 -2.145 6.618 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.275 -1.222 5.254 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.058 0.422 5.541 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.507 0.484 7.510 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.871 -0.902 6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.963 -1.148 7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.199 1.260 7.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.579 -0.373 8.123 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.877 0.585 6.798 1.00 0.00 H new ATOM 207 N ASP A 13 -6.945 -1.166 2.786 1.00 0.00 N ATOM 208 CA ASP A 13 -6.859 -0.665 1.403 1.00 0.00 C ATOM 209 C ASP A 13 -6.679 0.867 1.375 1.00 0.00 C ATOM 210 O ASP A 13 -7.019 1.563 0.414 1.00 0.00 O ATOM 211 CB ASP A 13 -8.102 -1.186 0.596 1.00 0.00 C ATOM 212 CG ASP A 13 -7.840 -1.468 -0.902 1.00 0.00 C ATOM 213 OD1 ASP A 13 -6.738 -1.151 -1.431 1.00 0.00 O ATOM 214 OD2 ASP A 13 -8.782 -2.021 -1.531 1.00 0.00 O ATOM 0 H ASP A 13 -7.825 -0.946 3.252 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.969 -1.055 0.909 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.462 -2.102 1.065 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.902 -0.451 0.677 1.00 0.00 H new ATOM 219 N ASP A 14 -6.109 1.442 2.474 1.00 0.00 N ATOM 220 CA ASP A 14 -5.909 2.873 2.735 1.00 0.00 C ATOM 221 C ASP A 14 -4.685 3.518 2.065 1.00 0.00 C ATOM 222 O ASP A 14 -3.939 4.275 2.677 1.00 0.00 O ATOM 223 CB ASP A 14 -5.888 3.171 4.280 1.00 0.00 C ATOM 224 CG ASP A 14 -7.279 3.008 4.897 1.00 0.00 C ATOM 225 OD1 ASP A 14 -7.864 1.896 4.810 1.00 0.00 O ATOM 226 OD2 ASP A 14 -7.778 4.018 5.462 1.00 0.00 O ATOM 0 H ASP A 14 -5.759 0.869 3.242 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.772 3.342 2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.188 2.497 4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.528 4.185 4.452 1.00 0.00 H new ATOM 231 N CYS A 15 -4.517 3.275 0.748 1.00 0.00 N ATOM 232 CA CYS A 15 -3.519 3.860 -0.133 1.00 0.00 C ATOM 233 C CYS A 15 -4.282 4.853 -0.975 1.00 0.00 C ATOM 234 O CYS A 15 -5.405 4.582 -1.409 1.00 0.00 O ATOM 235 CB CYS A 15 -2.861 2.842 -1.095 1.00 0.00 C ATOM 236 SG CYS A 15 -1.994 1.513 -0.246 1.00 0.00 S ATOM 0 H CYS A 15 -5.122 2.620 0.252 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.714 4.282 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.629 2.412 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.160 3.367 -1.744 1.00 0.00 H new ATOM 241 N CYS A 16 -3.693 6.046 -1.238 1.00 0.00 N ATOM 242 CA CYS A 16 -4.337 7.150 -1.976 1.00 0.00 C ATOM 243 C CYS A 16 -4.657 6.897 -3.459 1.00 0.00 C ATOM 244 O CYS A 16 -5.463 7.601 -4.058 1.00 0.00 O ATOM 245 CB CYS A 16 -3.602 8.522 -1.752 1.00 0.00 C ATOM 246 SG CYS A 16 -4.577 9.665 -0.707 1.00 0.00 S ATOM 0 H CYS A 16 -2.744 6.267 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.325 7.207 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.634 8.342 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.408 8.990 -2.717 1.00 0.00 H new ATOM 251 N SER A 17 -4.034 5.847 -4.042 1.00 0.00 N ATOM 252 CA SER A 17 -4.179 5.311 -5.376 1.00 0.00 C ATOM 253 C SER A 17 -5.157 4.136 -5.463 1.00 0.00 C ATOM 254 O SER A 17 -5.439 3.665 -6.561 1.00 0.00 O ATOM 255 CB SER A 17 -2.768 4.825 -5.795 1.00 0.00 C ATOM 256 OG SER A 17 -2.139 4.110 -4.718 1.00 0.00 O ATOM 0 H SER A 17 -3.346 5.310 -3.514 1.00 0.00 H new ATOM 0 HA SER A 17 -4.585 6.086 -6.026 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.845 4.181 -6.671 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.153 5.679 -6.080 1.00 0.00 H new ATOM 0 HG SER A 17 -1.383 3.593 -5.066 1.00 0.00 H new ATOM 262 N ARG A 18 -5.668 3.639 -4.305 1.00 0.00 N ATOM 263 CA ARG A 18 -6.600 2.520 -4.136 1.00 0.00 C ATOM 264 C ARG A 18 -5.993 1.121 -4.298 1.00 0.00 C ATOM 265 O ARG A 18 -6.701 0.175 -4.630 1.00 0.00 O ATOM 266 CB ARG A 18 -7.954 2.636 -4.941 1.00 0.00 C ATOM 267 CG ARG A 18 -8.907 3.797 -4.558 1.00 0.00 C ATOM 268 CD ARG A 18 -9.511 3.726 -3.141 1.00 0.00 C ATOM 269 NE ARG A 18 -10.529 2.608 -3.098 1.00 0.00 N ATOM 270 CZ ARG A 18 -10.775 1.855 -2.019 1.00 0.00 C ATOM 271 NH1 ARG A 18 -9.930 1.757 -1.003 1.00 0.00 N ATOM 272 NH2 ARG A 18 -11.917 1.181 -1.926 1.00 0.00 N ATOM 0 H ARG A 18 -5.413 4.049 -3.406 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.852 2.629 -3.081 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.711 2.733 -5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.498 1.699 -4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.363 4.736 -4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.723 3.826 -5.280 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.726 3.550 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.982 4.675 -2.884 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.062 2.416 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.048 2.269 -1.022 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.162 1.170 -0.202 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.605 1.238 -2.677 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.105 0.607 -1.104 1.00 0.00 H new ATOM 286 N LYS A 19 -4.676 0.919 -4.045 1.00 0.00 N ATOM 287 CA LYS A 19 -4.107 -0.409 -4.163 1.00 0.00 C ATOM 288 C LYS A 19 -2.827 -0.545 -3.342 1.00 0.00 C ATOM 289 O LYS A 19 -1.930 0.295 -3.404 1.00 0.00 O ATOM 290 CB LYS A 19 -3.825 -0.732 -5.677 1.00 0.00 C ATOM 291 CG LYS A 19 -3.599 -2.197 -6.094 1.00 0.00 C ATOM 292 CD LYS A 19 -4.862 -3.012 -6.428 1.00 0.00 C ATOM 293 CE LYS A 19 -5.834 -3.276 -5.267 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.897 -4.210 -5.698 1.00 0.00 N ATOM 0 H LYS A 19 -4.019 1.648 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.827 -1.125 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.664 -0.349 -6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.944 -0.164 -5.977 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.944 -2.208 -6.965 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.067 -2.704 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.406 -2.491 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.550 -3.973 -6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.294 -3.694 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.277 -2.338 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.549 -4.383 -4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.421 -3.795 -6.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.469 -5.110 -5.996 1.00 0.00 H new ATOM 308 N CYS A 20 -2.697 -1.683 -2.599 1.00 0.00 N ATOM 309 CA CYS A 20 -1.510 -2.190 -1.926 1.00 0.00 C ATOM 310 C CYS A 20 -1.023 -3.307 -2.830 1.00 0.00 C ATOM 311 O CYS A 20 -1.838 -4.037 -3.390 1.00 0.00 O ATOM 312 CB CYS A 20 -1.817 -2.859 -0.544 1.00 0.00 C ATOM 313 SG CYS A 20 -2.062 -1.647 0.788 1.00 0.00 S ATOM 0 H CYS A 20 -3.495 -2.303 -2.457 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.815 -1.369 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.710 -3.477 -0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.996 -3.524 -0.277 1.00 0.00 H new ATOM 318 N ASN A 21 0.319 -3.463 -2.993 1.00 0.00 N ATOM 319 CA ASN A 21 0.942 -4.510 -3.789 1.00 0.00 C ATOM 320 C ASN A 21 1.126 -5.791 -2.983 1.00 0.00 C ATOM 321 O ASN A 21 0.702 -5.943 -1.832 1.00 0.00 O ATOM 322 CB ASN A 21 2.248 -4.005 -4.529 1.00 0.00 C ATOM 323 CG ASN A 21 3.630 -4.086 -3.840 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.875 -4.471 -2.703 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.678 -3.716 -4.594 1.00 0.00 N ATOM 0 H ASN A 21 0.998 -2.839 -2.556 1.00 0.00 H new ATOM 0 HA ASN A 21 0.257 -4.772 -4.595 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.323 -4.562 -5.463 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.083 -2.961 -4.793 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.623 -3.763 -4.213 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.529 -3.388 -5.548 1.00 0.00 H new ATOM 332 N ARG A 22 1.842 -6.737 -3.624 1.00 0.00 N ATOM 333 CA ARG A 22 2.143 -8.089 -3.165 1.00 0.00 C ATOM 334 C ARG A 22 3.133 -8.151 -2.007 1.00 0.00 C ATOM 335 O ARG A 22 3.029 -8.996 -1.124 1.00 0.00 O ATOM 336 CB ARG A 22 2.684 -9.019 -4.313 1.00 0.00 C ATOM 337 CG ARG A 22 2.164 -8.726 -5.728 1.00 0.00 C ATOM 338 CD ARG A 22 3.220 -8.329 -6.773 1.00 0.00 C ATOM 339 NE ARG A 22 4.068 -7.180 -6.263 1.00 0.00 N ATOM 340 CZ ARG A 22 4.890 -6.513 -7.087 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.742 -6.530 -8.397 1.00 0.00 N ATOM 342 NH2 ARG A 22 5.947 -5.847 -6.640 1.00 0.00 N ATOM 0 H ARG A 22 2.250 -6.553 -4.541 1.00 0.00 H new ATOM 0 HA ARG A 22 1.176 -8.451 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.772 -8.948 -4.327 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.435 -10.050 -4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.640 -9.611 -6.090 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.428 -7.924 -5.663 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.856 -9.185 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.729 -8.042 -7.703 1.00 0.00 H new ATOM 0 HE ARG A 22 4.013 -6.911 -5.281 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.981 -7.064 -8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.388 -6.009 -8.990 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.155 -5.832 -5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.551 -5.350 -7.295 1.00 0.00 H new ATOM 356 N PHE A 23 4.138 -7.232 -2.030 1.00 0.00 N ATOM 357 CA PHE A 23 5.291 -7.176 -1.143 1.00 0.00 C ATOM 358 C PHE A 23 5.053 -6.462 0.183 1.00 0.00 C ATOM 359 O PHE A 23 5.827 -6.705 1.099 1.00 0.00 O ATOM 360 CB PHE A 23 6.534 -6.512 -1.846 1.00 0.00 C ATOM 361 CG PHE A 23 7.026 -7.148 -3.139 1.00 0.00 C ATOM 362 CD1 PHE A 23 6.502 -8.315 -3.744 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.115 -6.523 -3.782 1.00 0.00 C ATOM 364 CE1 PHE A 23 7.014 -8.804 -4.955 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.660 -7.021 -4.975 1.00 0.00 C ATOM 366 CZ PHE A 23 8.103 -8.163 -5.565 1.00 0.00 C ATOM 0 H PHE A 23 4.147 -6.476 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 23 5.486 -8.224 -0.914 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.288 -5.471 -2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.361 -6.508 -1.136 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.690 -8.841 -3.263 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.542 -5.634 -3.342 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.570 -9.673 -5.418 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.503 -6.527 -5.435 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.511 -8.549 -6.487 1.00 0.00 H new ATOM 376 N ASN A 24 4.019 -5.580 0.285 1.00 0.00 N ATOM 377 CA ASN A 24 3.541 -4.765 1.409 1.00 0.00 C ATOM 378 C ASN A 24 3.564 -3.282 1.077 1.00 0.00 C ATOM 379 O ASN A 24 3.476 -2.446 1.968 1.00 0.00 O ATOM 380 CB ASN A 24 4.081 -5.051 2.877 1.00 0.00 C ATOM 381 CG ASN A 24 5.412 -4.393 3.283 1.00 0.00 C ATOM 382 OD1 ASN A 24 5.448 -3.704 4.295 1.00 0.00 O ATOM 383 ND2 ASN A 24 6.535 -4.565 2.554 1.00 0.00 N ATOM 0 H ASN A 24 3.434 -5.412 -0.533 1.00 0.00 H new ATOM 0 HA ASN A 24 2.517 -5.127 1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.317 -4.730 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.190 -6.129 2.992 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.406 -4.123 2.847 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.513 -5.137 1.710 1.00 0.00 H new ATOM 390 N LYS A 25 3.705 -2.889 -0.203 1.00 0.00 N ATOM 391 CA LYS A 25 3.847 -1.498 -0.565 1.00 0.00 C ATOM 392 C LYS A 25 2.596 -0.930 -1.211 1.00 0.00 C ATOM 393 O LYS A 25 1.984 -1.570 -2.064 1.00 0.00 O ATOM 394 CB LYS A 25 5.066 -1.443 -1.523 1.00 0.00 C ATOM 395 CG LYS A 25 5.817 -0.131 -1.538 1.00 0.00 C ATOM 396 CD LYS A 25 7.240 -0.269 -2.102 1.00 0.00 C ATOM 397 CE LYS A 25 7.308 -0.565 -3.609 1.00 0.00 C ATOM 398 NZ LYS A 25 6.618 0.498 -4.375 1.00 0.00 N ATOM 0 H LYS A 25 3.722 -3.532 -0.995 1.00 0.00 H new ATOM 0 HA LYS A 25 3.999 -0.880 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.760 -2.237 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.722 -1.658 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.263 0.593 -2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.869 0.265 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.787 0.653 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.753 -1.067 -1.565 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.349 -0.634 -3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.847 -1.530 -3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.730 0.321 -5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.606 0.499 -4.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.032 1.422 -4.137 1.00 0.00 H new ATOM 412 N CYS A 26 2.208 0.338 -0.871 1.00 0.00 N ATOM 413 CA CYS A 26 1.144 1.150 -1.509 1.00 0.00 C ATOM 414 C CYS A 26 1.517 1.534 -2.937 1.00 0.00 C ATOM 415 O CYS A 26 2.537 2.183 -3.169 1.00 0.00 O ATOM 416 CB CYS A 26 0.847 2.494 -0.762 1.00 0.00 C ATOM 417 SG CYS A 26 -0.337 2.320 0.594 1.00 0.00 S ATOM 0 H CYS A 26 2.658 0.839 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 26 0.263 0.509 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.781 2.896 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.463 3.221 -1.478 1.00 0.00 H new ATOM 422 N VAL A 27 0.701 1.092 -3.923 1.00 0.00 N ATOM 423 CA VAL A 27 0.950 1.250 -5.354 1.00 0.00 C ATOM 424 C VAL A 27 1.085 2.733 -5.772 1.00 0.00 C ATOM 425 O VAL A 27 0.126 3.493 -5.718 1.00 0.00 O ATOM 426 CB VAL A 27 -0.152 0.617 -6.202 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.016 0.897 -7.712 1.00 0.00 C ATOM 428 CG2 VAL A 27 -0.150 -0.904 -5.987 1.00 0.00 C ATOM 0 H VAL A 27 -0.172 0.602 -3.726 1.00 0.00 H new ATOM 0 HA VAL A 27 1.895 0.737 -5.535 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.093 1.064 -5.882 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.796 0.422 -8.263 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.007 1.973 -7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.970 0.494 -8.053 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.936 -1.358 -6.591 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.817 -1.312 -6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.330 -1.123 -4.934 1.00 0.00 H new HETATM 438 N NH2 A 28 2.274 3.197 -6.208 1.00 0.00 N TER 441 NH2 A 28