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 Set 1.1: A 21 ASN : amide:sc= 0.573 K(o=0.57,f=-10!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0238) USER MOD Set 2.1: A 4 HYP OD1 : rot -18:sc= 1.18 USER MOD Set 2.2: A 17 SER OG : rot 176:sc= 1.34 USER MOD Single : A 1 CYS N :NH3+ -144:sc= 0.194 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0178 X(o=-0.018,f=-0.35) USER MOD Single : A 6 GLN : amide:sc= -0.0237 X(o=-0.024,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc=-9.62e-05! C(o=-9.6e-05!,f=-5.3!) USER MOD Single : A 11 HIS : no HD1:sc= -0.264 X(o=-0.26,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.926 K(o=0.93,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.191 9.274 3.753 1.00 0.00 N ATOM 2 CA CYS A 1 -4.586 8.020 3.173 1.00 0.00 C ATOM 3 C CYS A 1 -3.084 7.989 3.290 1.00 0.00 C ATOM 4 O CYS A 1 -2.456 9.012 3.546 1.00 0.00 O ATOM 5 CB CYS A 1 -4.990 7.846 1.654 1.00 0.00 C ATOM 6 SG CYS A 1 -4.821 9.314 0.571 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.099 9.044 4.205 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.544 9.676 4.461 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.347 9.967 2.994 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.987 7.194 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.384 7.044 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.028 7.515 1.616 1.00 0.00 H new ATOM 13 N ARG A 2 -2.499 6.798 3.007 1.00 0.00 N ATOM 14 CA ARG A 2 -1.081 6.544 2.862 1.00 0.00 C ATOM 15 C ARG A 2 -0.668 6.736 1.411 1.00 0.00 C ATOM 16 O ARG A 2 -1.451 6.458 0.502 1.00 0.00 O ATOM 17 CB ARG A 2 -0.755 5.099 3.274 1.00 0.00 C ATOM 18 CG ARG A 2 0.750 4.841 3.314 1.00 0.00 C ATOM 19 CD ARG A 2 1.162 3.577 4.086 1.00 0.00 C ATOM 20 NE ARG A 2 0.724 3.793 5.517 1.00 0.00 N ATOM 21 CZ ARG A 2 1.525 3.847 6.595 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.710 3.252 6.675 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.114 4.443 7.708 1.00 0.00 N ATOM 0 H ARG A 2 -3.054 5.954 2.870 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.540 7.241 3.502 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.184 4.896 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.223 4.408 2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.119 4.763 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.241 5.703 3.765 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.688 2.691 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.239 3.420 4.028 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.276 3.909 5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.064 2.712 5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.266 3.335 7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.186 4.863 7.748 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.727 4.481 8.523 1.00 0.00 H new ATOM 37 N ILE A 3 0.579 7.228 1.174 1.00 0.00 N ATOM 38 CA ILE A 3 1.148 7.540 -0.121 1.00 0.00 C ATOM 39 C ILE A 3 1.766 6.351 -0.880 1.00 0.00 C ATOM 40 O ILE A 3 2.154 5.359 -0.252 1.00 0.00 O ATOM 41 CB ILE A 3 2.149 8.718 -0.016 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.583 8.334 0.476 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.514 9.837 0.860 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.550 9.520 0.528 1.00 0.00 C ATOM 0 H ILE A 3 1.230 7.419 1.936 1.00 0.00 H new ATOM 0 HA ILE A 3 0.295 7.836 -0.732 1.00 0.00 H new ATOM 0 HB ILE A 3 2.321 9.078 -1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.511 7.891 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.993 7.570 -0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.209 10.673 0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.588 10.179 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.300 9.444 1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.525 9.180 0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.652 9.950 -0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.163 10.276 1.212 1.00 0.00 H new HETATM 56 N HYP A 4 1.904 6.421 -2.244 1.00 0.00 N HETATM 57 CA HYP A 4 2.551 5.421 -3.105 1.00 0.00 C HETATM 58 C HYP A 4 4.039 5.233 -2.818 1.00 0.00 C HETATM 59 O HYP A 4 4.757 6.229 -2.737 1.00 0.00 O HETATM 60 CB HYP A 4 2.377 5.972 -4.550 1.00 0.00 C HETATM 61 CG HYP A 4 1.181 6.919 -4.484 1.00 0.00 C HETATM 62 CD HYP A 4 1.336 7.500 -3.070 1.00 0.00 C HETATM 63 OD1 HYP A 4 -0.052 6.219 -4.583 1.00 0.00 O HETATM 0 HD23 HYP A 4 0.374 7.827 -2.676 1.00 0.00 H new HETATM 0 HD22 HYP A 4 1.991 8.371 -3.077 1.00 0.00 H new HETATM 0 HG HYP A 4 1.164 7.652 -5.290 1.00 0.00 H new HETATM 0 HD1 HYP A 4 0.108 5.326 -4.953 1.00 0.00 H new HETATM 0 HB3 HYP A 4 3.274 6.495 -4.881 1.00 0.00 H new HETATM 0 HB2 HYP A 4 2.199 5.164 -5.259 1.00 0.00 H new HETATM 0 HA HYP A 4 2.098 4.444 -2.939 1.00 0.00 H new ATOM 71 N ASN A 5 4.477 3.963 -2.671 1.00 0.00 N ATOM 72 CA ASN A 5 5.839 3.506 -2.417 1.00 0.00 C ATOM 73 C ASN A 5 6.205 3.319 -0.948 1.00 0.00 C ATOM 74 O ASN A 5 7.249 2.741 -0.653 1.00 0.00 O ATOM 75 CB ASN A 5 6.973 4.238 -3.196 1.00 0.00 C ATOM 76 CG ASN A 5 6.640 4.219 -4.681 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.409 3.179 -5.282 1.00 0.00 O ATOM 78 ND2 ASN A 5 6.616 5.396 -5.326 1.00 0.00 N ATOM 0 H ASN A 5 3.828 3.179 -2.734 1.00 0.00 H new ATOM 0 HA ASN A 5 5.788 2.509 -2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.070 5.265 -2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.930 3.748 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.404 5.427 -6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.810 6.260 -4.819 1.00 0.00 H new ATOM 85 N GLN A 6 5.340 3.742 0.015 1.00 0.00 N ATOM 86 CA GLN A 6 5.512 3.511 1.446 1.00 0.00 C ATOM 87 C GLN A 6 4.770 2.233 1.856 1.00 0.00 C ATOM 88 O GLN A 6 3.873 1.742 1.163 1.00 0.00 O ATOM 89 CB GLN A 6 5.114 4.734 2.347 1.00 0.00 C ATOM 90 CG GLN A 6 6.151 5.901 2.353 1.00 0.00 C ATOM 91 CD GLN A 6 6.231 6.644 3.705 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.303 7.019 4.171 1.00 0.00 O ATOM 93 NE2 GLN A 6 5.093 6.849 4.405 1.00 0.00 N ATOM 0 H GLN A 6 4.491 4.263 -0.204 1.00 0.00 H new ATOM 0 HA GLN A 6 6.580 3.381 1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.153 5.121 2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.974 4.385 3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.136 5.503 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.890 6.613 1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.198 6.541 4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.129 7.312 5.313 1.00 0.00 H new ATOM 102 N LYS A 7 5.214 1.678 3.006 1.00 0.00 N ATOM 103 CA LYS A 7 4.842 0.426 3.646 1.00 0.00 C ATOM 104 C LYS A 7 3.398 0.249 4.138 1.00 0.00 C ATOM 105 O LYS A 7 2.844 1.138 4.783 1.00 0.00 O ATOM 106 CB LYS A 7 5.841 0.160 4.813 1.00 0.00 C ATOM 107 CG LYS A 7 5.809 1.076 6.055 1.00 0.00 C ATOM 108 CD LYS A 7 6.168 2.560 5.848 1.00 0.00 C ATOM 109 CE LYS A 7 6.372 3.289 7.181 1.00 0.00 C ATOM 110 NZ LYS A 7 6.543 4.744 6.978 1.00 0.00 N ATOM 0 H LYS A 7 5.921 2.163 3.559 1.00 0.00 H new ATOM 0 HA LYS A 7 4.898 -0.309 2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.681 -0.862 5.155 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.848 0.204 4.399 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.808 1.028 6.484 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.494 0.664 6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.077 2.634 5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.375 3.050 5.284 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.516 3.109 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.248 2.885 7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.679 5.209 7.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.374 4.915 6.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.696 5.132 6.516 1.00 0.00 H new ATOM 124 N CYS A 8 2.770 -0.920 3.852 1.00 0.00 N ATOM 125 CA CYS A 8 1.391 -1.227 4.218 1.00 0.00 C ATOM 126 C CYS A 8 1.120 -2.722 4.287 1.00 0.00 C ATOM 127 O CYS A 8 1.894 -3.555 3.822 1.00 0.00 O ATOM 128 CB CYS A 8 0.359 -0.574 3.230 1.00 0.00 C ATOM 129 SG CYS A 8 0.765 -0.793 1.460 1.00 0.00 S ATOM 0 H CYS A 8 3.229 -1.680 3.351 1.00 0.00 H new ATOM 0 HA CYS A 8 1.260 -0.801 5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.626 -1.000 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.293 0.492 3.446 1.00 0.00 H new ATOM 134 N PHE A 9 -0.066 -3.053 4.836 1.00 0.00 N ATOM 135 CA PHE A 9 -0.663 -4.359 5.004 1.00 0.00 C ATOM 136 C PHE A 9 -1.880 -4.352 4.083 1.00 0.00 C ATOM 137 O PHE A 9 -2.710 -3.450 4.206 1.00 0.00 O ATOM 138 CB PHE A 9 -1.130 -4.505 6.491 1.00 0.00 C ATOM 139 CG PHE A 9 0.018 -4.292 7.448 1.00 0.00 C ATOM 140 CD1 PHE A 9 1.022 -5.266 7.624 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.106 -3.092 8.188 1.00 0.00 C ATOM 142 CE1 PHE A 9 2.078 -5.050 8.525 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.161 -2.870 9.083 1.00 0.00 C ATOM 144 CZ PHE A 9 2.143 -3.854 9.254 1.00 0.00 C ATOM 0 H PHE A 9 -0.678 -2.325 5.205 1.00 0.00 H new ATOM 0 HA PHE A 9 0.021 -5.175 4.773 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.919 -3.783 6.699 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.556 -5.496 6.645 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.979 -6.187 7.061 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.652 -2.333 8.062 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.839 -5.805 8.656 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.217 -1.945 9.638 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.953 -3.691 9.950 1.00 0.00 H new ATOM 154 N GLN A 10 -2.061 -5.338 3.148 1.00 0.00 N ATOM 155 CA GLN A 10 -3.138 -5.415 2.132 1.00 0.00 C ATOM 156 C GLN A 10 -4.569 -5.446 2.636 1.00 0.00 C ATOM 157 O GLN A 10 -5.493 -5.102 1.903 1.00 0.00 O ATOM 158 CB GLN A 10 -2.958 -6.524 1.036 1.00 0.00 C ATOM 159 CG GLN A 10 -1.565 -6.576 0.364 1.00 0.00 C ATOM 160 CD GLN A 10 -0.564 -7.108 1.360 1.00 0.00 C ATOM 161 OE1 GLN A 10 -0.885 -7.737 2.354 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.725 -6.826 1.224 1.00 0.00 N ATOM 0 H GLN A 10 -1.425 -6.133 3.088 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.991 -4.439 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.160 -7.494 1.489 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.710 -6.371 0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.595 -7.215 -0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.271 -5.582 0.028 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.049 -6.302 0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.392 -7.133 1.932 1.00 0.00 H new ATOM 171 N HIS A 11 -4.759 -5.771 3.949 1.00 0.00 N ATOM 172 CA HIS A 11 -6.014 -5.667 4.685 1.00 0.00 C ATOM 173 C HIS A 11 -6.377 -4.232 5.101 1.00 0.00 C ATOM 174 O HIS A 11 -7.426 -4.021 5.699 1.00 0.00 O ATOM 175 CB HIS A 11 -6.042 -6.595 5.946 1.00 0.00 C ATOM 176 CG HIS A 11 -5.152 -6.247 7.135 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.154 -6.991 8.296 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.288 -5.219 7.370 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.300 -6.388 9.162 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.748 -5.310 8.642 1.00 0.00 N ATOM 0 H HIS A 11 -3.998 -6.125 4.529 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.769 -6.002 3.974 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.071 -6.634 6.304 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.779 -7.602 5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.056 -4.439 6.660 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.097 -6.749 10.159 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.073 -4.682 9.079 1.00 0.00 H new ATOM 188 N LEU A 12 -5.513 -3.210 4.814 1.00 0.00 N ATOM 189 CA LEU A 12 -5.730 -1.812 5.159 1.00 0.00 C ATOM 190 C LEU A 12 -5.871 -1.021 3.867 1.00 0.00 C ATOM 191 O LEU A 12 -4.894 -0.697 3.193 1.00 0.00 O ATOM 192 CB LEU A 12 -4.531 -1.297 6.026 1.00 0.00 C ATOM 193 CG LEU A 12 -4.856 -0.462 7.282 1.00 0.00 C ATOM 194 CD1 LEU A 12 -5.705 -1.284 8.261 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.546 -0.001 7.935 1.00 0.00 C ATOM 0 H LEU A 12 -4.632 -3.364 4.324 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.639 -1.689 5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.950 -2.163 6.341 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.886 -0.698 5.383 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.435 0.417 7.000 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.927 -0.683 9.143 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.637 -1.577 7.777 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.155 -2.176 8.559 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.770 0.590 8.823 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.954 -0.872 8.218 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.981 0.607 7.228 1.00 0.00 H new ATOM 207 N ASP A 13 -7.132 -0.703 3.478 1.00 0.00 N ATOM 208 CA ASP A 13 -7.543 -0.088 2.222 1.00 0.00 C ATOM 209 C ASP A 13 -7.204 1.397 1.985 1.00 0.00 C ATOM 210 O ASP A 13 -7.458 1.948 0.911 1.00 0.00 O ATOM 211 CB ASP A 13 -9.067 -0.406 2.011 1.00 0.00 C ATOM 212 CG ASP A 13 -9.986 0.220 3.079 1.00 0.00 C ATOM 213 OD1 ASP A 13 -9.904 -0.187 4.268 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.790 1.115 2.698 1.00 0.00 O ATOM 0 H ASP A 13 -7.930 -0.888 4.085 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.916 -0.542 1.454 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.371 -0.047 1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.207 -1.487 2.013 1.00 0.00 H new ATOM 219 N ASP A 14 -6.604 2.097 2.982 1.00 0.00 N ATOM 220 CA ASP A 14 -6.242 3.507 2.944 1.00 0.00 C ATOM 221 C ASP A 14 -4.941 3.868 2.202 1.00 0.00 C ATOM 222 O ASP A 14 -4.162 4.686 2.685 1.00 0.00 O ATOM 223 CB ASP A 14 -6.283 4.115 4.388 1.00 0.00 C ATOM 224 CG ASP A 14 -5.223 3.529 5.337 1.00 0.00 C ATOM 225 OD1 ASP A 14 -5.208 2.283 5.500 1.00 0.00 O ATOM 226 OD2 ASP A 14 -4.430 4.326 5.904 1.00 0.00 O ATOM 0 H ASP A 14 -6.355 1.658 3.868 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.006 3.971 2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.142 5.194 4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.272 3.948 4.815 1.00 0.00 H new ATOM 231 N CYS A 15 -4.719 3.329 0.971 1.00 0.00 N ATOM 232 CA CYS A 15 -3.617 3.699 0.071 1.00 0.00 C ATOM 233 C CYS A 15 -4.273 4.676 -0.879 1.00 0.00 C ATOM 234 O CYS A 15 -5.311 4.361 -1.456 1.00 0.00 O ATOM 235 CB CYS A 15 -3.010 2.535 -0.789 1.00 0.00 C ATOM 236 SG CYS A 15 -1.919 1.374 0.096 1.00 0.00 S ATOM 0 H CYS A 15 -5.324 2.608 0.578 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.779 4.065 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.831 1.968 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.448 2.974 -1.614 1.00 0.00 H new ATOM 241 N CYS A 16 -3.714 5.901 -1.079 1.00 0.00 N ATOM 242 CA CYS A 16 -4.272 6.993 -1.913 1.00 0.00 C ATOM 243 C CYS A 16 -4.667 6.668 -3.367 1.00 0.00 C ATOM 244 O CYS A 16 -5.508 7.344 -3.949 1.00 0.00 O ATOM 245 CB CYS A 16 -3.356 8.265 -1.938 1.00 0.00 C ATOM 246 SG CYS A 16 -3.017 9.045 -0.323 1.00 0.00 S ATOM 0 H CYS A 16 -2.828 6.161 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.208 7.174 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.404 7.993 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.819 9.008 -2.587 1.00 0.00 H new ATOM 251 N SER A 17 -4.064 5.594 -3.930 1.00 0.00 N ATOM 252 CA SER A 17 -4.231 5.007 -5.238 1.00 0.00 C ATOM 253 C SER A 17 -5.184 3.817 -5.265 1.00 0.00 C ATOM 254 O SER A 17 -5.486 3.325 -6.349 1.00 0.00 O ATOM 255 CB SER A 17 -2.829 4.516 -5.675 1.00 0.00 C ATOM 256 OG SER A 17 -2.170 3.822 -4.599 1.00 0.00 O ATOM 0 H SER A 17 -3.370 5.072 -3.395 1.00 0.00 H new ATOM 0 HA SER A 17 -4.662 5.759 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.923 3.855 -6.536 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.223 5.366 -5.990 1.00 0.00 H new ATOM 0 HG SER A 17 -1.315 3.462 -4.917 1.00 0.00 H new ATOM 262 N ARG A 18 -5.636 3.351 -4.073 1.00 0.00 N ATOM 263 CA ARG A 18 -6.536 2.249 -3.779 1.00 0.00 C ATOM 264 C ARG A 18 -5.853 0.990 -3.257 1.00 0.00 C ATOM 265 O ARG A 18 -6.384 0.324 -2.376 1.00 0.00 O ATOM 266 CB ARG A 18 -7.546 1.867 -4.919 1.00 0.00 C ATOM 267 CG ARG A 18 -8.850 1.200 -4.451 1.00 0.00 C ATOM 268 CD ARG A 18 -9.847 2.213 -3.884 1.00 0.00 C ATOM 269 NE ARG A 18 -10.956 1.427 -3.237 1.00 0.00 N ATOM 270 CZ ARG A 18 -11.065 1.240 -1.918 1.00 0.00 C ATOM 271 NH1 ARG A 18 -10.118 1.602 -1.057 1.00 0.00 N ATOM 272 NH2 ARG A 18 -12.174 0.677 -1.454 1.00 0.00 N ATOM 0 H ARG A 18 -5.334 3.802 -3.209 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.123 2.679 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.799 2.770 -5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.044 1.195 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.307 0.673 -5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.621 0.453 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.362 2.865 -3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.239 2.852 -4.675 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.666 1.013 -3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.263 2.043 -1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.247 1.438 -0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.914 0.400 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.286 0.521 -0.452 1.00 0.00 H new ATOM 286 N LYS A 19 -4.700 0.570 -3.822 1.00 0.00 N ATOM 287 CA LYS A 19 -4.144 -0.768 -3.560 1.00 0.00 C ATOM 288 C LYS A 19 -2.741 -0.857 -2.953 1.00 0.00 C ATOM 289 O LYS A 19 -1.785 -0.227 -3.410 1.00 0.00 O ATOM 290 CB LYS A 19 -4.200 -1.557 -4.924 1.00 0.00 C ATOM 291 CG LYS A 19 -3.416 -2.884 -5.055 1.00 0.00 C ATOM 292 CD LYS A 19 -3.679 -3.698 -6.327 1.00 0.00 C ATOM 293 CE LYS A 19 -5.053 -4.384 -6.345 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.173 -5.274 -7.519 1.00 0.00 N ATOM 0 H LYS A 19 -4.141 1.138 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.759 -1.196 -2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.247 -1.771 -5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.845 -0.887 -5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.350 -2.660 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.651 -3.508 -4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.599 -3.040 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.902 -4.456 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.190 -4.960 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.841 -3.632 -6.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.108 -5.729 -7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.063 -4.716 -8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.433 -6.003 -7.479 1.00 0.00 H new ATOM 308 N CYS A 20 -2.571 -1.777 -1.947 1.00 0.00 N ATOM 309 CA CYS A 20 -1.291 -2.262 -1.417 1.00 0.00 C ATOM 310 C CYS A 20 -0.998 -3.575 -2.166 1.00 0.00 C ATOM 311 O CYS A 20 -1.930 -4.274 -2.549 1.00 0.00 O ATOM 312 CB CYS A 20 -1.351 -2.525 0.124 1.00 0.00 C ATOM 313 SG CYS A 20 0.268 -2.690 0.936 1.00 0.00 S ATOM 0 H CYS A 20 -3.368 -2.206 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.512 -1.515 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.897 -1.708 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.924 -3.435 0.301 1.00 0.00 H new ATOM 318 N ASN A 21 0.279 -3.952 -2.405 1.00 0.00 N ATOM 319 CA ASN A 21 0.634 -5.165 -3.155 1.00 0.00 C ATOM 320 C ASN A 21 1.410 -6.151 -2.289 1.00 0.00 C ATOM 321 O ASN A 21 1.665 -5.875 -1.122 1.00 0.00 O ATOM 322 CB ASN A 21 1.348 -4.811 -4.504 1.00 0.00 C ATOM 323 CG ASN A 21 2.809 -4.351 -4.379 1.00 0.00 C ATOM 324 OD1 ASN A 21 3.712 -5.176 -4.301 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.105 -3.048 -4.347 1.00 0.00 N ATOM 0 H ASN A 21 1.087 -3.420 -2.081 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.286 -5.680 -3.432 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.315 -5.686 -5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.779 -4.025 -5.001 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.076 -2.748 -4.258 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.360 -2.354 -4.411 1.00 0.00 H new ATOM 332 N ARG A 22 1.856 -7.321 -2.842 1.00 0.00 N ATOM 333 CA ARG A 22 2.609 -8.368 -2.149 1.00 0.00 C ATOM 334 C ARG A 22 4.018 -8.052 -1.611 1.00 0.00 C ATOM 335 O ARG A 22 4.534 -8.766 -0.750 1.00 0.00 O ATOM 336 CB ARG A 22 2.630 -9.644 -3.028 1.00 0.00 C ATOM 337 CG ARG A 22 3.520 -9.679 -4.297 1.00 0.00 C ATOM 338 CD ARG A 22 2.898 -9.239 -5.630 1.00 0.00 C ATOM 339 NE ARG A 22 3.101 -7.766 -5.810 1.00 0.00 N ATOM 340 CZ ARG A 22 3.141 -7.180 -7.009 1.00 0.00 C ATOM 341 NH1 ARG A 22 2.826 -7.788 -8.143 1.00 0.00 N ATOM 342 NH2 ARG A 22 3.574 -5.933 -7.039 1.00 0.00 N ATOM 0 H ARG A 22 1.684 -7.551 -3.821 1.00 0.00 H new ATOM 0 HA ARG A 22 2.053 -8.498 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.935 -10.475 -2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.605 -9.842 -3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.390 -9.049 -4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.885 -10.699 -4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.356 -9.784 -6.455 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.834 -9.475 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 22 3.214 -7.185 -4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.531 -8.764 -8.133 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.879 -7.280 -9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.856 -5.470 -6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.627 -5.433 -7.926 1.00 0.00 H new ATOM 356 N PHE A 23 4.663 -6.945 -2.081 1.00 0.00 N ATOM 357 CA PHE A 23 5.969 -6.470 -1.625 1.00 0.00 C ATOM 358 C PHE A 23 5.926 -5.510 -0.423 1.00 0.00 C ATOM 359 O PHE A 23 6.965 -4.972 -0.045 1.00 0.00 O ATOM 360 CB PHE A 23 6.705 -5.785 -2.821 1.00 0.00 C ATOM 361 CG PHE A 23 6.948 -6.794 -3.922 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.622 -8.008 -3.673 1.00 0.00 C ATOM 363 CD2 PHE A 23 6.483 -6.554 -5.226 1.00 0.00 C ATOM 364 CE1 PHE A 23 7.816 -8.948 -4.694 1.00 0.00 C ATOM 365 CE2 PHE A 23 6.688 -7.482 -6.258 1.00 0.00 C ATOM 366 CZ PHE A 23 7.353 -8.683 -5.989 1.00 0.00 C ATOM 0 H PHE A 23 4.262 -6.353 -2.809 1.00 0.00 H new ATOM 0 HA PHE A 23 6.506 -7.350 -1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.107 -4.956 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.653 -5.366 -2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.994 -8.216 -2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.956 -5.635 -5.438 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.323 -9.878 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.334 -7.270 -7.256 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.509 -9.404 -6.778 1.00 0.00 H new ATOM 376 N ASN A 24 4.710 -5.299 0.185 1.00 0.00 N ATOM 377 CA ASN A 24 4.317 -4.450 1.330 1.00 0.00 C ATOM 378 C ASN A 24 4.115 -2.999 0.978 1.00 0.00 C ATOM 379 O ASN A 24 4.099 -2.125 1.827 1.00 0.00 O ATOM 380 CB ASN A 24 5.026 -4.680 2.726 1.00 0.00 C ATOM 381 CG ASN A 24 6.228 -3.798 3.096 1.00 0.00 C ATOM 382 OD1 ASN A 24 6.146 -2.976 4.000 1.00 0.00 O ATOM 383 ND2 ASN A 24 7.372 -3.922 2.407 1.00 0.00 N ATOM 0 H ASN A 24 3.891 -5.790 -0.174 1.00 0.00 H new ATOM 0 HA ASN A 24 3.332 -4.864 1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.273 -4.556 3.504 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.354 -5.719 2.763 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.172 -3.332 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.442 -4.606 1.654 1.00 0.00 H new ATOM 390 N LYS A 25 3.995 -2.692 -0.311 1.00 0.00 N ATOM 391 CA LYS A 25 4.017 -1.338 -0.810 1.00 0.00 C ATOM 392 C LYS A 25 2.681 -0.947 -1.425 1.00 0.00 C ATOM 393 O LYS A 25 1.982 -1.795 -1.986 1.00 0.00 O ATOM 394 CB LYS A 25 5.197 -1.387 -1.824 1.00 0.00 C ATOM 395 CG LYS A 25 5.635 -0.116 -2.510 1.00 0.00 C ATOM 396 CD LYS A 25 6.888 -0.263 -3.395 1.00 0.00 C ATOM 397 CE LYS A 25 6.752 -1.210 -4.599 1.00 0.00 C ATOM 398 NZ LYS A 25 5.651 -0.777 -5.494 1.00 0.00 N ATOM 0 H LYS A 25 3.878 -3.394 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 25 4.162 -0.573 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.063 -1.791 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.932 -2.104 -2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.813 0.251 -3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.829 0.642 -1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.167 0.724 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.710 -0.615 -2.772 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.689 -1.234 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.563 -2.225 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.634 -1.381 -6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.744 -0.858 -4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.803 0.212 -5.777 1.00 0.00 H new ATOM 412 N CYS A 26 2.306 0.367 -1.350 1.00 0.00 N ATOM 413 CA CYS A 26 1.128 1.011 -1.952 1.00 0.00 C ATOM 414 C CYS A 26 1.494 1.370 -3.386 1.00 0.00 C ATOM 415 O CYS A 26 2.511 2.018 -3.635 1.00 0.00 O ATOM 416 CB CYS A 26 0.669 2.370 -1.289 1.00 0.00 C ATOM 417 SG CYS A 26 -0.137 2.335 0.348 1.00 0.00 S ATOM 0 H CYS A 26 2.869 1.038 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 26 0.314 0.297 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.548 3.009 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.017 2.858 -1.982 1.00 0.00 H new ATOM 422 N VAL A 27 0.663 0.980 -4.367 1.00 0.00 N ATOM 423 CA VAL A 27 0.896 1.238 -5.767 1.00 0.00 C ATOM 424 C VAL A 27 0.841 2.761 -6.157 1.00 0.00 C ATOM 425 O VAL A 27 0.186 3.652 -5.611 1.00 0.00 O ATOM 426 CB VAL A 27 -0.076 0.437 -6.602 1.00 0.00 C ATOM 427 CG1 VAL A 27 0.026 -1.061 -6.229 1.00 0.00 C ATOM 428 CG2 VAL A 27 -1.509 0.990 -6.466 1.00 0.00 C ATOM 0 H VAL A 27 -0.201 0.468 -4.188 1.00 0.00 H new ATOM 0 HA VAL A 27 1.919 0.922 -5.974 1.00 0.00 H new ATOM 0 HB VAL A 27 0.187 0.532 -7.656 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.676 -1.635 -6.833 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.040 -1.415 -6.417 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.213 -1.190 -5.173 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.188 0.395 -7.077 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.821 0.940 -5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.532 2.027 -6.802 1.00 0.00 H new HETATM 438 N NH2 A 28 1.618 3.146 -7.185 1.00 0.00 N TER 441 NH2 A 28