USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 hydrogens (0 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 Set 1.1: A 3 CYS SG : rot 139:sc= -0.168 USER MOD Set 1.2: A 6 CYS SG : rot -75:sc= -0.164 USER MOD Set 1.3: A 16 CYS SG : rot 137:sc= 0.0274 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -0.327 (180deg=-1.39!) USER MOD Single : A 11 HIS : no HD1:sc= -0.134 K(o=-0.13,f=-1.8) USER MOD Single : A 15 ASN : amide:sc= -0.49 X(o=-0.49,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 0.260 2.938 2.532 1.00 0.00 N ATOM 42 CA CYS A 3 0.239 2.321 1.198 1.00 0.00 C ATOM 43 C CYS A 3 -0.313 3.309 0.206 1.00 0.00 C ATOM 44 O CYS A 3 -1.359 3.771 0.335 1.00 0.00 O ATOM 45 CB CYS A 3 -0.620 1.039 1.238 1.00 0.00 C ATOM 46 SG CYS A 3 -0.625 0.111 -0.307 1.00 0.00 S ATOM 0 HA CYS A 3 1.249 2.048 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.254 0.393 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.645 1.309 1.491 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.554 -1.161 -0.049 1.00 0.00 H new ATOM 51 N PHE A 4 0.472 3.627 -0.752 1.00 0.00 N ATOM 52 CA PHE A 4 0.191 4.533 -1.871 1.00 0.00 C ATOM 53 C PHE A 4 -1.075 4.211 -2.587 1.00 0.00 C ATOM 54 O PHE A 4 -1.853 5.033 -2.863 1.00 0.00 O ATOM 55 CB PHE A 4 1.386 4.648 -2.855 1.00 0.00 C ATOM 56 CG PHE A 4 2.083 5.979 -2.780 1.00 0.00 C ATOM 57 CD1 PHE A 4 2.450 6.583 -1.577 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.356 6.631 -3.984 1.00 0.00 C ATOM 59 CE1 PHE A 4 2.990 7.874 -1.566 1.00 0.00 C ATOM 60 CE2 PHE A 4 2.828 7.935 -3.994 1.00 0.00 C ATOM 61 CZ PHE A 4 3.151 8.556 -2.785 1.00 0.00 C ATOM 0 H PHE A 4 1.416 3.244 -0.806 1.00 0.00 H new ATOM 0 HA PHE A 4 0.047 5.513 -1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.103 3.856 -2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.029 4.488 -3.872 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.316 6.050 -0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.198 6.114 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.279 8.339 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.945 8.465 -4.928 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.527 9.568 -2.787 1.00 0.00 H new ATOM 71 N ASN A 5 -1.262 2.978 -2.893 1.00 0.00 N ATOM 72 CA ASN A 5 -2.398 2.416 -3.653 1.00 0.00 C ATOM 73 C ASN A 5 -3.640 2.498 -2.831 1.00 0.00 C ATOM 74 O ASN A 5 -4.586 3.066 -3.179 1.00 0.00 O ATOM 75 CB ASN A 5 -2.026 1.035 -4.197 1.00 0.00 C ATOM 76 CG ASN A 5 -3.072 0.445 -5.118 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.830 1.177 -5.775 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.126 -0.886 -5.182 1.00 0.00 N ATOM 0 H ASN A 5 -0.597 2.257 -2.614 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.623 3.002 -4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.080 1.108 -4.734 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.866 0.355 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.809 -1.340 -5.788 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.484 -1.450 -4.625 1.00 0.00 H new ATOM 85 N CYS A 6 -3.626 1.867 -1.678 1.00 0.00 N ATOM 86 CA CYS A 6 -4.783 1.389 -0.940 1.00 0.00 C ATOM 87 C CYS A 6 -5.143 2.133 0.296 1.00 0.00 C ATOM 88 O CYS A 6 -6.129 1.870 0.858 1.00 0.00 O ATOM 89 CB CYS A 6 -4.754 -0.131 -0.718 1.00 0.00 C ATOM 90 SG CYS A 6 -4.032 -0.656 0.848 1.00 0.00 S ATOM 0 H CYS A 6 -2.751 1.659 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.608 1.619 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.774 -0.512 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.194 -0.592 -1.532 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.739 -0.535 0.792 1.00 0.00 H new ATOM 95 N GLY A 7 -4.355 3.055 0.708 1.00 0.00 N ATOM 96 CA GLY A 7 -4.592 4.002 1.801 1.00 0.00 C ATOM 97 C GLY A 7 -4.029 3.521 3.106 1.00 0.00 C ATOM 98 O GLY A 7 -3.625 4.247 3.912 1.00 0.00 O ATOM 0 H GLY A 7 -3.445 3.202 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.146 4.964 1.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.664 4.167 1.909 1.00 0.00 H new ATOM 102 N LYS A 8 -4.044 2.242 3.290 1.00 0.00 N ATOM 103 CA LYS A 8 -3.993 1.543 4.581 1.00 0.00 C ATOM 104 C LYS A 8 -2.704 1.819 5.304 1.00 0.00 C ATOM 105 O LYS A 8 -1.680 1.498 4.886 1.00 0.00 O ATOM 106 CB LYS A 8 -4.175 0.033 4.398 1.00 0.00 C ATOM 107 CG LYS A 8 -5.613 -0.385 4.090 1.00 0.00 C ATOM 108 CD LYS A 8 -6.210 -1.301 5.132 1.00 0.00 C ATOM 109 CE LYS A 8 -7.464 -0.777 5.762 1.00 0.00 C ATOM 110 NZ LYS A 8 -7.481 0.565 6.026 1.00 0.00 N ATOM 0 H LYS A 8 -4.095 1.593 2.505 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.816 1.924 5.186 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.527 -0.306 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.845 -0.475 5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.232 0.508 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.638 -0.884 3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.423 -2.266 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.470 -1.476 5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.303 -1.010 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.631 -1.314 6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.134 0.756 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.525 0.880 6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.797 1.081 5.180 1.00 0.00 H new ATOM 124 N GLU A 9 -2.819 2.428 6.444 1.00 0.00 N ATOM 125 CA GLU A 9 -1.826 2.474 7.515 1.00 0.00 C ATOM 126 C GLU A 9 -1.158 1.131 7.679 1.00 0.00 C ATOM 127 O GLU A 9 -1.586 0.322 8.374 1.00 0.00 O ATOM 128 CB GLU A 9 -2.550 2.922 8.792 1.00 0.00 C ATOM 129 CG GLU A 9 -3.376 2.094 9.593 1.00 0.00 C ATOM 130 CD GLU A 9 -4.476 1.346 8.902 1.00 0.00 C ATOM 131 OE1 GLU A 9 -5.384 2.105 8.500 1.00 0.00 O ATOM 132 OE2 GLU A 9 -4.490 0.137 8.747 1.00 0.00 O ATOM 0 H GLU A 9 -3.663 2.948 6.684 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.030 3.181 7.282 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.775 3.304 9.457 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.169 3.771 8.503 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.738 1.367 10.096 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.825 2.715 10.368 1.00 0.00 H new ATOM 139 N GLY A 10 -0.083 0.962 6.980 1.00 0.00 N ATOM 140 CA GLY A 10 0.852 -0.157 7.100 1.00 0.00 C ATOM 141 C GLY A 10 1.894 -0.152 6.019 1.00 0.00 C ATOM 142 O GLY A 10 2.960 0.270 6.167 1.00 0.00 O ATOM 0 H GLY A 10 0.201 1.629 6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.342 -0.115 8.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.298 -1.095 7.062 1.00 0.00 H new ATOM 146 N HIS A 11 1.539 -0.713 4.908 1.00 0.00 N ATOM 147 CA HIS A 11 2.433 -1.410 3.960 1.00 0.00 C ATOM 148 C HIS A 11 2.667 -0.579 2.738 1.00 0.00 C ATOM 149 O HIS A 11 2.006 0.334 2.491 1.00 0.00 O ATOM 150 CB HIS A 11 1.873 -2.809 3.581 1.00 0.00 C ATOM 151 CG HIS A 11 0.379 -2.807 3.458 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.486 -2.744 4.522 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.399 -2.866 2.348 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.723 -2.919 4.081 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.699 -2.959 2.768 1.00 0.00 N ATOM 0 H HIS A 11 0.568 -0.712 4.595 1.00 0.00 H new ATOM 0 HA HIS A 11 3.392 -1.560 4.457 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.313 -3.131 2.637 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.173 -3.535 4.337 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.057 -2.844 1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.604 -3.013 4.698 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.514 -3.045 2.161 1.00 0.00 H new ATOM 164 N ILE A 12 3.674 -0.925 1.987 1.00 0.00 N ATOM 165 CA ILE A 12 3.999 -0.388 0.683 1.00 0.00 C ATOM 166 C ILE A 12 3.143 -1.002 -0.408 1.00 0.00 C ATOM 167 O ILE A 12 2.581 -1.989 -0.278 1.00 0.00 O ATOM 168 CB ILE A 12 5.531 -0.438 0.337 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.147 -1.792 0.688 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.320 0.760 0.923 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.519 -2.086 0.007 1.00 0.00 C ATOM 0 H ILE A 12 4.339 -1.639 2.285 1.00 0.00 H new ATOM 0 HA ILE A 12 3.755 0.673 0.734 1.00 0.00 H new ATOM 0 HB ILE A 12 5.613 -0.332 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.275 -1.847 1.769 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.444 -2.577 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.372 0.671 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.919 1.691 0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.225 0.762 2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.876 -3.068 0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.399 -2.069 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.243 -1.327 0.304 1.00 0.00 H new ATOM 183 N ALA A 13 3.084 -0.310 -1.495 1.00 0.00 N ATOM 184 CA ALA A 13 2.179 -0.484 -2.624 1.00 0.00 C ATOM 185 C ALA A 13 2.529 -1.733 -3.424 1.00 0.00 C ATOM 186 O ALA A 13 1.723 -2.419 -3.864 1.00 0.00 O ATOM 187 CB ALA A 13 2.260 0.760 -3.535 1.00 0.00 C ATOM 0 H ALA A 13 3.722 0.471 -1.648 1.00 0.00 H new ATOM 0 HA ALA A 13 1.165 -0.602 -2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.585 0.636 -4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.972 1.645 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.281 0.879 -3.899 1.00 0.00 H new ATOM 193 N ARG A 14 3.791 -1.836 -3.696 1.00 0.00 N ATOM 194 CA ARG A 14 4.303 -2.416 -4.970 1.00 0.00 C ATOM 195 C ARG A 14 3.933 -3.860 -5.054 1.00 0.00 C ATOM 196 O ARG A 14 3.823 -4.411 -6.062 1.00 0.00 O ATOM 197 CB ARG A 14 5.783 -2.163 -5.162 1.00 0.00 C ATOM 198 CG ARG A 14 6.271 -2.239 -6.608 1.00 0.00 C ATOM 199 CD ARG A 14 5.608 -1.215 -7.462 1.00 0.00 C ATOM 200 NE ARG A 14 6.013 -1.311 -8.856 1.00 0.00 N ATOM 201 CZ ARG A 14 5.304 -0.801 -9.865 1.00 0.00 C ATOM 202 NH1 ARG A 14 4.213 -0.072 -9.650 1.00 0.00 N ATOM 203 NH2 ARG A 14 5.699 -1.025 -11.118 1.00 0.00 N ATOM 0 H ARG A 14 4.527 -1.529 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 14 3.823 -1.905 -5.805 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.022 -1.176 -4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.340 -2.888 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.351 -2.094 -6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.072 -3.233 -7.009 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.527 -1.332 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.847 -0.221 -7.084 1.00 0.00 H new ATOM 0 HE ARG A 14 6.885 -1.794 -9.074 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.900 0.109 -8.696 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.689 0.306 -10.439 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.535 -1.581 -11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.165 -0.640 -11.897 1.00 0.00 H new ATOM 217 N ASN A 15 3.735 -4.461 -3.912 1.00 0.00 N ATOM 218 CA ASN A 15 3.257 -5.827 -3.724 1.00 0.00 C ATOM 219 C ASN A 15 2.254 -5.991 -2.628 1.00 0.00 C ATOM 220 O ASN A 15 2.000 -7.031 -2.178 1.00 0.00 O ATOM 221 CB ASN A 15 4.468 -6.780 -3.640 1.00 0.00 C ATOM 222 CG ASN A 15 4.100 -8.232 -3.818 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.659 -8.906 -2.872 1.00 0.00 O ATOM 224 ND2 ASN A 15 4.285 -8.748 -5.036 1.00 0.00 N ATOM 0 H ASN A 15 3.911 -3.990 -3.025 1.00 0.00 H new ATOM 0 HA ASN A 15 2.671 -6.105 -4.600 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.195 -6.501 -4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.956 -6.652 -2.674 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.062 -9.727 -5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.649 -8.163 -5.788 1.00 0.00 H new ATOM 231 N CYS A 16 1.651 -4.931 -2.226 1.00 0.00 N ATOM 232 CA CYS A 16 0.347 -4.830 -1.559 1.00 0.00 C ATOM 233 C CYS A 16 -0.570 -5.943 -1.974 1.00 0.00 C ATOM 234 O CYS A 16 -0.913 -6.758 -1.236 1.00 0.00 O ATOM 235 CB CYS A 16 -0.254 -3.444 -1.878 1.00 0.00 C ATOM 236 SG CYS A 16 -1.972 -3.248 -1.387 1.00 0.00 S ATOM 0 H CYS A 16 2.074 -4.012 -2.355 1.00 0.00 H new ATOM 0 HA CYS A 16 0.476 -4.930 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.343 -2.680 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.173 -3.264 -2.950 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.135 -2.082 -0.836 1.00 0.00 H new