USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 97 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 Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 11 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.052) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.192 -3.287 6.248 1.00 0.00 N ATOM 84 CA ASN A 6 -8.917 -2.638 6.475 1.00 0.00 C ATOM 85 C ASN A 6 -7.779 -3.553 6.104 1.00 0.00 C ATOM 86 O ASN A 6 -6.791 -3.116 5.516 1.00 0.00 O ATOM 87 CB ASN A 6 -8.719 -2.231 7.956 1.00 0.00 C ATOM 88 CG ASN A 6 -9.814 -1.232 8.359 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.887 -0.128 7.807 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.675 -1.640 9.340 1.00 0.00 N ATOM 0 HA ASN A 6 -8.920 -1.744 5.851 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.761 -3.112 8.596 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.734 -1.784 8.094 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.424 -1.021 9.651 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.568 -2.563 9.761 1.00 0.00 H new ATOM 97 N PHE A 7 -7.926 -4.857 6.431 1.00 0.00 N ATOM 98 CA PHE A 7 -6.950 -5.889 6.165 1.00 0.00 C ATOM 99 C PHE A 7 -7.109 -6.404 4.757 1.00 0.00 C ATOM 100 O PHE A 7 -6.213 -7.061 4.230 1.00 0.00 O ATOM 101 CB PHE A 7 -7.103 -7.092 7.128 1.00 0.00 C ATOM 102 CG PHE A 7 -6.928 -6.623 8.547 1.00 0.00 C ATOM 103 CD1 PHE A 7 -5.652 -6.287 9.031 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.038 -6.483 9.401 1.00 0.00 C ATOM 105 CE1 PHE A 7 -5.486 -5.821 10.342 1.00 0.00 C ATOM 106 CE2 PHE A 7 -7.875 -6.018 10.712 1.00 0.00 C ATOM 107 CZ PHE A 7 -6.598 -5.687 11.183 1.00 0.00 C ATOM 0 H PHE A 7 -8.759 -5.211 6.901 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.968 -5.438 6.308 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.085 -7.549 7.003 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.363 -7.857 6.892 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.791 -6.389 8.386 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.025 -6.736 9.042 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.501 -5.565 10.704 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.733 -5.915 11.359 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.471 -5.329 12.194 1.00 0.00 H new ATOM 117 N GLY A 8 -8.257 -6.093 4.107 1.00 0.00 N ATOM 118 CA GLY A 8 -8.527 -6.464 2.740 1.00 0.00 C ATOM 119 C GLY A 8 -8.067 -5.397 1.790 1.00 0.00 C ATOM 120 O GLY A 8 -8.162 -5.578 0.580 1.00 0.00 O ATOM 0 H GLY A 8 -9.017 -5.570 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.024 -7.403 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.596 -6.635 2.610 1.00 0.00 H new ATOM 124 N HIS A 9 -7.544 -4.262 2.313 1.00 0.00 N ATOM 125 CA HIS A 9 -6.955 -3.211 1.514 1.00 0.00 C ATOM 126 C HIS A 9 -5.469 -3.437 1.426 1.00 0.00 C ATOM 127 O HIS A 9 -4.792 -2.800 0.623 1.00 0.00 O ATOM 128 CB HIS A 9 -7.180 -1.799 2.105 1.00 0.00 C ATOM 129 CG HIS A 9 -8.626 -1.395 2.179 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.557 -1.634 1.190 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.283 -0.694 3.143 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.722 -1.078 1.608 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.604 -0.494 2.786 1.00 0.00 N ATOM 0 H HIS A 9 -7.529 -4.068 3.314 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.439 -3.251 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.750 -1.762 3.106 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.640 -1.072 1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.834 -0.342 4.060 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.641 -1.110 1.042 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.326 -0.005 3.315 1.00 0.00 H new ATOM 141 N ILE A 10 -4.933 -4.369 2.252 1.00 0.00 N ATOM 142 CA ILE A 10 -3.529 -4.708 2.320 1.00 0.00 C ATOM 143 C ILE A 10 -3.182 -5.577 1.144 1.00 0.00 C ATOM 144 O ILE A 10 -2.099 -5.471 0.568 1.00 0.00 O ATOM 145 CB ILE A 10 -3.185 -5.441 3.615 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.596 -4.618 4.864 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.691 -5.840 3.646 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.913 -3.257 5.021 1.00 0.00 C ATOM 0 H ILE A 10 -5.502 -4.911 2.902 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.951 -3.784 2.299 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.767 -6.362 3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.674 -4.461 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.386 -5.213 5.753 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.473 -6.360 4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.472 -6.497 2.804 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.074 -4.944 3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.275 -2.770 5.927 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.834 -3.397 5.091 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.142 -2.633 4.157 1.00 0.00 H new ATOM 160 N GLN A 11 -4.122 -6.456 0.746 1.00 0.00 N ATOM 161 CA GLN A 11 -3.926 -7.368 -0.354 1.00 0.00 C ATOM 162 C GLN A 11 -4.196 -6.698 -1.682 1.00 0.00 C ATOM 163 O GLN A 11 -4.051 -7.332 -2.724 1.00 0.00 O ATOM 164 CB GLN A 11 -4.741 -8.678 -0.194 1.00 0.00 C ATOM 165 CG GLN A 11 -6.278 -8.545 -0.117 1.00 0.00 C ATOM 166 CD GLN A 11 -6.944 -8.428 -1.496 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.674 -7.467 -1.764 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.702 -9.448 -2.375 1.00 0.00 N ATOM 0 H GLN A 11 -5.036 -6.539 1.192 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.875 -7.657 -0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.500 -9.331 -1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.399 -9.181 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.686 -9.411 0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.531 -7.667 0.477 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.091 -10.219 -2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.132 -9.437 -3.300 1.00 0.00 H new ATOM 177 N VAL A 12 -4.556 -5.389 -1.677 1.00 0.00 N ATOM 178 CA VAL A 12 -4.682 -4.575 -2.866 1.00 0.00 C ATOM 179 C VAL A 12 -3.421 -3.768 -3.015 1.00 0.00 C ATOM 180 O VAL A 12 -2.916 -3.583 -4.118 1.00 0.00 O ATOM 181 CB VAL A 12 -5.868 -3.614 -2.837 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.979 -2.872 -4.190 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.152 -4.413 -2.547 1.00 0.00 C ATOM 0 H VAL A 12 -4.766 -4.880 -0.818 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.849 -5.254 -3.702 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.725 -2.870 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.827 -2.188 -4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.064 -2.308 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.124 -3.596 -4.991 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.005 -3.735 -2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.301 -5.158 -3.329 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.060 -4.912 -1.583 1.00 0.00 H new ATOM 193 N LYS A 13 -2.897 -3.249 -1.884 1.00 0.00 N ATOM 194 CA LYS A 13 -1.854 -2.244 -1.859 1.00 0.00 C ATOM 195 C LYS A 13 -0.505 -2.761 -2.132 1.00 0.00 C ATOM 196 O LYS A 13 0.405 -2.018 -2.484 1.00 0.00 O ATOM 197 CB LYS A 13 -1.832 -1.448 -0.544 1.00 0.00 C ATOM 198 CG LYS A 13 -1.236 -2.122 0.699 1.00 0.00 C ATOM 199 CD LYS A 13 0.234 -1.741 0.907 1.00 0.00 C ATOM 200 CE LYS A 13 0.950 -2.568 1.981 1.00 0.00 C ATOM 201 NZ LYS A 13 0.334 -2.366 3.312 1.00 0.00 N ATOM 0 H LYS A 13 -3.204 -3.533 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.121 -1.579 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.278 -0.526 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.858 -1.163 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.813 -1.836 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.320 -3.204 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.765 -1.855 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.290 -0.687 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.911 -3.625 1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.003 -2.287 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.839 -2.938 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.393 -1.361 3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.664 -2.657 3.280 1.00 0.00 H new ATOM 215 N VAL A 14 -0.379 -4.077 -1.997 1.00 0.00 N ATOM 216 CA VAL A 14 0.805 -4.831 -2.283 1.00 0.00 C ATOM 217 C VAL A 14 1.153 -4.747 -3.746 1.00 0.00 C ATOM 218 O VAL A 14 2.312 -4.708 -4.155 1.00 0.00 O ATOM 219 CB VAL A 14 0.566 -6.277 -1.879 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.607 -6.974 -2.611 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.871 -7.071 -2.013 1.00 0.00 C ATOM 0 H VAL A 14 -1.147 -4.662 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 14 1.643 -4.420 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 14 0.249 -6.256 -0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.699 -8.000 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.533 -6.436 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.416 -6.977 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.698 -8.107 -1.723 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.214 -7.036 -3.047 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.631 -6.635 -1.364 1.00 0.00 H new ATOM 231 N PHE A 15 0.073 -4.688 -4.531 1.00 0.00 N ATOM 232 CA PHE A 15 0.068 -4.651 -5.979 1.00 0.00 C ATOM 233 C PHE A 15 0.350 -3.259 -6.467 1.00 0.00 C ATOM 234 O PHE A 15 0.937 -3.085 -7.534 1.00 0.00 O ATOM 235 CB PHE A 15 -1.271 -5.112 -6.611 1.00 0.00 C ATOM 236 CG PHE A 15 -1.506 -6.575 -6.352 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.586 -7.539 -6.808 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.662 -7.009 -5.679 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.812 -8.903 -6.588 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.896 -8.374 -5.470 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.968 -9.322 -5.919 1.00 0.00 C ATOM 0 H PHE A 15 -0.869 -4.664 -4.142 1.00 0.00 H new ATOM 0 HA PHE A 15 0.845 -5.350 -6.288 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.094 -4.528 -6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.255 -4.926 -7.685 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.303 -7.223 -7.333 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.376 -6.283 -5.320 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.094 -9.632 -6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.793 -8.696 -4.962 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.144 -10.374 -5.749 1.00 0.00 H new ATOM 251 N ASN A 16 -0.043 -2.233 -5.676 1.00 0.00 N ATOM 252 CA ASN A 16 0.217 -0.841 -5.962 1.00 0.00 C ATOM 253 C ASN A 16 1.685 -0.564 -5.719 1.00 0.00 C ATOM 254 O ASN A 16 2.330 0.135 -6.500 1.00 0.00 O ATOM 255 CB ASN A 16 -0.660 0.084 -5.073 1.00 0.00 C ATOM 256 CG ASN A 16 -0.574 1.551 -5.522 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.005 1.894 -6.629 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.002 2.421 -4.635 1.00 0.00 N ATOM 0 H ASN A 16 -0.559 -2.375 -4.808 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.035 -0.634 -7.002 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.697 -0.249 -5.114 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.339 0.002 -4.035 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.086 3.409 -4.874 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.337 2.082 -3.735 1.00 0.00 H new ATOM 265 N HIS A 17 2.239 -1.141 -4.625 1.00 0.00 N ATOM 266 CA HIS A 17 3.583 -1.039 -4.183 1.00 0.00 C ATOM 267 C HIS A 17 4.494 -1.823 -5.095 1.00 0.00 C ATOM 268 O HIS A 17 4.054 -2.720 -5.814 1.00 0.00 O ATOM 269 CB HIS A 17 3.684 -1.554 -2.726 1.00 0.00 C ATOM 270 CG HIS A 17 5.063 -1.634 -2.147 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.852 -0.572 -1.763 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.801 -2.749 -1.922 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.022 -1.101 -1.321 1.00 0.00 C ATOM 274 NE2 HIS A 17 7.037 -2.419 -1.400 1.00 0.00 N ATOM 0 H HIS A 17 1.683 -1.729 -4.004 1.00 0.00 H new ATOM 0 HA HIS A 17 3.897 0.004 -4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.083 -0.904 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.236 -2.547 -2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.468 -3.757 -2.123 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.846 -0.511 -0.948 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.792 -3.052 -1.135 1.00 0.00 H new