USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ 153:sc= -0.0744 (180deg=-0.789) USER MOD Single : A 12 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.57) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.650 7.458 -6.604 1.00 14.33 N ATOM 100 CA LEU A 6 2.982 7.992 -6.340 1.00 73.52 C ATOM 101 C LEU A 6 3.782 8.121 -7.632 1.00 71.33 C ATOM 102 O LEU A 6 4.629 9.003 -7.764 1.00 51.14 O ATOM 103 CB LEU A 6 3.727 7.091 -5.353 1.00 51.23 C ATOM 104 CG LEU A 6 4.245 7.770 -4.085 1.00 1.01 C ATOM 105 CD1 LEU A 6 5.344 8.765 -4.423 1.00 43.11 C ATOM 106 CD2 LEU A 6 3.107 8.460 -3.346 1.00 64.14 C ATOM 0 HA LEU A 6 2.870 8.984 -5.903 1.00 73.52 H new ATOM 0 HB2 LEU A 6 3.062 6.278 -5.060 1.00 51.23 H new ATOM 0 HB3 LEU A 6 4.573 6.640 -5.871 1.00 51.23 H new ATOM 0 HG LEU A 6 4.664 7.005 -3.432 1.00 1.01 H new ATOM 0 HD11 LEU A 6 5.700 9.238 -3.508 1.00 43.11 H new ATOM 0 HD12 LEU A 6 6.170 8.244 -4.907 1.00 43.11 H new ATOM 0 HD13 LEU A 6 4.951 9.527 -5.096 1.00 43.11 H new ATOM 0 HD21 LEU A 6 3.494 8.938 -2.446 1.00 64.14 H new ATOM 0 HD22 LEU A 6 2.658 9.214 -3.992 1.00 64.14 H new ATOM 0 HD23 LEU A 6 2.353 7.723 -3.070 1.00 64.14 H new ATOM 118 N GLY A 7 3.505 7.235 -8.585 1.00 4.11 N ATOM 119 CA GLY A 7 4.207 7.269 -9.855 1.00 75.31 C ATOM 120 C GLY A 7 4.056 8.599 -10.565 1.00 52.35 C ATOM 121 O GLY A 7 4.938 9.011 -11.319 1.00 54.33 O ATOM 0 H GLY A 7 2.808 6.495 -8.500 1.00 4.11 H new ATOM 0 HA2 GLY A 7 5.265 7.068 -9.687 1.00 75.31 H new ATOM 0 HA3 GLY A 7 3.829 6.473 -10.497 1.00 75.31 H new ATOM 125 N ARG A 8 2.935 9.272 -10.326 1.00 41.33 N ATOM 126 CA ARG A 8 2.671 10.563 -10.951 1.00 73.34 C ATOM 127 C ARG A 8 3.426 11.679 -10.235 1.00 34.40 C ATOM 128 O ARG A 8 3.749 12.706 -10.831 1.00 12.52 O ATOM 129 CB ARG A 8 1.170 10.860 -10.942 1.00 61.11 C ATOM 130 CG ARG A 8 0.332 9.784 -11.613 1.00 30.23 C ATOM 131 CD ARG A 8 0.701 9.624 -13.079 1.00 73.43 C ATOM 132 NE ARG A 8 -0.435 9.180 -13.884 1.00 4.22 N ATOM 133 CZ ARG A 8 -0.444 9.195 -15.212 1.00 54.01 C ATOM 134 NH1 ARG A 8 0.615 9.628 -15.881 1.00 51.44 N ATOM 135 NH2 ARG A 8 -1.515 8.775 -15.874 1.00 14.35 N ATOM 0 H ARG A 8 2.195 8.945 -9.704 1.00 41.33 H new ATOM 0 HA ARG A 8 3.019 10.517 -11.983 1.00 73.34 H new ATOM 0 HB2 ARG A 8 0.838 10.977 -9.911 1.00 61.11 H new ATOM 0 HB3 ARG A 8 0.994 11.812 -11.444 1.00 61.11 H new ATOM 0 HG2 ARG A 8 0.474 8.835 -11.095 1.00 30.23 H new ATOM 0 HG3 ARG A 8 -0.724 10.038 -11.528 1.00 30.23 H new ATOM 0 HD2 ARG A 8 1.070 10.574 -13.466 1.00 73.43 H new ATOM 0 HD3 ARG A 8 1.514 8.904 -13.172 1.00 73.43 H new ATOM 0 HE ARG A 8 -1.266 8.840 -13.400 1.00 4.22 H new ATOM 0 HH11 ARG A 8 1.440 9.951 -15.376 1.00 51.44 H new ATOM 0 HH12 ARG A 8 0.605 9.638 -16.901 1.00 51.44 H new ATOM 0 HH21 ARG A 8 -2.332 8.440 -15.363 1.00 14.35 H new ATOM 0 HH22 ARG A 8 -1.521 8.787 -16.894 1.00 14.35 H new ATOM 149 N LYS A 9 3.703 11.469 -8.953 1.00 2.54 N ATOM 150 CA LYS A 9 4.420 12.456 -8.154 1.00 4.13 C ATOM 151 C LYS A 9 5.926 12.336 -8.364 1.00 64.13 C ATOM 152 O LYS A 9 6.665 13.307 -8.198 1.00 50.12 O ATOM 153 CB LYS A 9 4.087 12.282 -6.670 1.00 74.34 C ATOM 154 CG LYS A 9 4.952 13.124 -5.749 1.00 52.21 C ATOM 155 CD LYS A 9 4.139 13.720 -4.611 1.00 64.44 C ATOM 156 CE LYS A 9 3.416 14.985 -5.046 1.00 4.32 C ATOM 157 NZ LYS A 9 2.005 14.712 -5.435 1.00 1.22 N ATOM 0 H LYS A 9 3.442 10.624 -8.445 1.00 2.54 H new ATOM 0 HA LYS A 9 4.103 13.447 -8.478 1.00 4.13 H new ATOM 0 HB2 LYS A 9 3.041 12.541 -6.509 1.00 74.34 H new ATOM 0 HB3 LYS A 9 4.201 11.232 -6.402 1.00 74.34 H new ATOM 0 HG2 LYS A 9 5.755 12.510 -5.341 1.00 52.21 H new ATOM 0 HG3 LYS A 9 5.421 13.925 -6.320 1.00 52.21 H new ATOM 0 HD2 LYS A 9 3.413 12.987 -4.259 1.00 64.44 H new ATOM 0 HD3 LYS A 9 4.797 13.946 -3.772 1.00 64.44 H new ATOM 0 HE2 LYS A 9 3.435 15.711 -4.234 1.00 4.32 H new ATOM 0 HE3 LYS A 9 3.944 15.434 -5.887 1.00 4.32 H new ATOM 0 HZ1 LYS A 9 1.432 15.566 -5.283 1.00 1.22 H new ATOM 0 HZ2 LYS A 9 1.967 14.444 -6.439 1.00 1.22 H new ATOM 0 HZ3 LYS A 9 1.629 13.935 -4.855 1.00 1.22 H new ATOM 171 N ILE A 10 6.374 11.140 -8.732 1.00 3.23 N ATOM 172 CA ILE A 10 7.792 10.895 -8.967 1.00 53.23 C ATOM 173 C ILE A 10 8.111 10.905 -10.458 1.00 51.44 C ATOM 174 O ILE A 10 8.825 11.781 -10.945 1.00 5.34 O ATOM 175 CB ILE A 10 8.238 9.549 -8.368 1.00 34.44 C ATOM 176 CG1 ILE A 10 7.811 9.452 -6.901 1.00 43.42 C ATOM 177 CG2 ILE A 10 9.744 9.383 -8.499 1.00 3.33 C ATOM 178 CD1 ILE A 10 8.091 8.103 -6.278 1.00 24.02 C ATOM 0 H ILE A 10 5.776 10.326 -8.874 1.00 3.23 H new ATOM 0 HA ILE A 10 8.337 11.701 -8.475 1.00 53.23 H new ATOM 0 HB ILE A 10 7.755 8.744 -8.922 1.00 34.44 H new ATOM 0 HG12 ILE A 10 8.329 10.222 -6.329 1.00 43.42 H new ATOM 0 HG13 ILE A 10 6.744 9.663 -6.827 1.00 43.42 H new ATOM 0 HG21 ILE A 10 10.043 8.426 -8.071 1.00 3.33 H new ATOM 0 HG22 ILE A 10 10.023 9.412 -9.552 1.00 3.33 H new ATOM 0 HG23 ILE A 10 10.247 10.191 -7.968 1.00 3.33 H new ATOM 0 HD11 ILE A 10 7.763 8.107 -5.239 1.00 24.02 H new ATOM 0 HD12 ILE A 10 7.552 7.330 -6.826 1.00 24.02 H new ATOM 0 HD13 ILE A 10 9.161 7.898 -6.320 1.00 24.02 H new ATOM 190 N ALA A 11 7.575 9.926 -11.179 1.00 55.25 N ATOM 191 CA ALA A 11 7.799 9.824 -12.616 1.00 52.51 C ATOM 192 C ALA A 11 6.972 8.696 -13.222 1.00 74.13 C ATOM 193 O ALA A 11 7.166 7.525 -12.895 1.00 20.15 O ATOM 194 CB ALA A 11 9.277 9.612 -12.906 1.00 3.13 C ATOM 0 H ALA A 11 6.982 9.192 -10.791 1.00 55.25 H new ATOM 0 HA ALA A 11 7.480 10.760 -13.075 1.00 52.51 H new ATOM 0 HB1 ALA A 11 9.430 9.538 -13.983 1.00 3.13 H new ATOM 0 HB2 ALA A 11 9.849 10.454 -12.516 1.00 3.13 H new ATOM 0 HB3 ALA A 11 9.613 8.692 -12.428 1.00 3.13 H new ATOM 200 N HIS A 12 6.047 9.055 -14.108 1.00 5.34 N ATOM 201 CA HIS A 12 5.190 8.072 -14.760 1.00 20.13 C ATOM 202 C HIS A 12 6.023 6.968 -15.406 1.00 14.55 C ATOM 203 O HIS A 12 6.608 7.161 -16.470 1.00 43.40 O ATOM 204 CB HIS A 12 4.313 8.748 -15.814 1.00 12.13 C ATOM 205 CG HIS A 12 3.456 7.791 -16.583 1.00 73.23 C ATOM 206 ND1 HIS A 12 3.036 6.580 -16.074 1.00 62.24 N ATOM 207 CD2 HIS A 12 2.938 7.873 -17.831 1.00 74.31 C ATOM 208 CE1 HIS A 12 2.299 5.957 -16.977 1.00 13.44 C ATOM 209 NE2 HIS A 12 2.223 6.721 -18.052 1.00 20.03 N ATOM 0 H HIS A 12 5.873 10.020 -14.390 1.00 5.34 H new ATOM 0 HA HIS A 12 4.551 7.623 -14.000 1.00 20.13 H new ATOM 0 HB2 HIS A 12 3.674 9.483 -15.326 1.00 12.13 H new ATOM 0 HB3 HIS A 12 4.951 9.292 -16.511 1.00 12.13 H new ATOM 0 HD2 HIS A 12 3.064 8.692 -18.524 1.00 74.31 H new ATOM 0 HE1 HIS A 12 1.837 4.988 -16.857 1.00 13.44 H new ATOM 0 HE2 HIS A 12 1.716 6.493 -18.907 1.00 20.03 H new ATOM 217 N GLY A 13 6.071 5.811 -14.753 1.00 32.11 N ATOM 218 CA GLY A 13 6.835 4.695 -15.278 1.00 71.51 C ATOM 219 C GLY A 13 8.167 4.522 -14.576 1.00 0.13 C ATOM 220 O GLY A 13 9.109 3.967 -15.142 1.00 52.43 O ATOM 0 H GLY A 13 5.595 5.627 -13.870 1.00 32.11 H new ATOM 0 HA2 GLY A 13 6.252 3.780 -15.175 1.00 71.51 H new ATOM 0 HA3 GLY A 13 7.007 4.846 -16.344 1.00 71.51 H new ATOM 224 N VAL A 14 8.248 5.000 -13.338 1.00 11.01 N ATOM 225 CA VAL A 14 9.475 4.897 -12.557 1.00 71.41 C ATOM 226 C VAL A 14 9.442 3.679 -11.641 1.00 22.32 C ATOM 227 O VAL A 14 10.051 3.676 -10.570 1.00 54.25 O ATOM 228 CB VAL A 14 9.707 6.159 -11.706 1.00 51.43 C ATOM 229 CG1 VAL A 14 8.725 6.210 -10.546 1.00 75.41 C ATOM 230 CG2 VAL A 14 11.142 6.206 -11.203 1.00 53.22 C ATOM 0 H VAL A 14 7.478 5.462 -12.854 1.00 11.01 H new ATOM 0 HA VAL A 14 10.295 4.792 -13.268 1.00 71.41 H new ATOM 0 HB VAL A 14 9.537 7.034 -12.333 1.00 51.43 H new ATOM 0 HG11 VAL A 14 8.905 7.109 -9.956 1.00 75.41 H new ATOM 0 HG12 VAL A 14 7.706 6.227 -10.932 1.00 75.41 H new ATOM 0 HG13 VAL A 14 8.859 5.330 -9.917 1.00 75.41 H new ATOM 0 HG21 VAL A 14 11.288 7.104 -10.603 1.00 53.22 H new ATOM 0 HG22 VAL A 14 11.343 5.326 -10.592 1.00 53.22 H new ATOM 0 HG23 VAL A 14 11.825 6.222 -12.052 1.00 53.22 H new ATOM 240 N LYS A 15 8.728 2.643 -12.068 1.00 32.11 N ATOM 241 CA LYS A 15 8.616 1.416 -11.288 1.00 11.23 C ATOM 242 C LYS A 15 9.993 0.908 -10.872 1.00 51.21 C ATOM 243 O LYS A 15 10.142 0.270 -9.830 1.00 22.01 O ATOM 244 CB LYS A 15 7.885 0.340 -12.094 1.00 24.34 C ATOM 245 CG LYS A 15 8.554 0.012 -13.417 1.00 43.03 C ATOM 246 CD LYS A 15 7.610 -0.725 -14.352 1.00 30.41 C ATOM 247 CE LYS A 15 8.217 -0.896 -15.736 1.00 74.32 C ATOM 248 NZ LYS A 15 9.081 -2.106 -15.817 1.00 62.13 N ATOM 0 H LYS A 15 8.218 2.629 -12.951 1.00 32.11 H new ATOM 0 HA LYS A 15 8.043 1.638 -10.388 1.00 11.23 H new ATOM 0 HB2 LYS A 15 7.818 -0.568 -11.495 1.00 24.34 H new ATOM 0 HB3 LYS A 15 6.864 0.671 -12.285 1.00 24.34 H new ATOM 0 HG2 LYS A 15 8.893 0.932 -13.892 1.00 43.03 H new ATOM 0 HG3 LYS A 15 9.439 -0.598 -13.237 1.00 43.03 H new ATOM 0 HD2 LYS A 15 7.373 -1.703 -13.934 1.00 30.41 H new ATOM 0 HD3 LYS A 15 6.672 -0.176 -14.430 1.00 30.41 H new ATOM 0 HE2 LYS A 15 7.420 -0.969 -16.476 1.00 74.32 H new ATOM 0 HE3 LYS A 15 8.805 -0.013 -15.987 1.00 74.32 H new ATOM 0 HZ1 LYS A 15 9.476 -2.187 -16.776 1.00 62.13 H new ATOM 0 HZ2 LYS A 15 9.857 -2.025 -15.129 1.00 62.13 H new ATOM 0 HZ3 LYS A 15 8.515 -2.952 -15.603 1.00 62.13 H new ATOM 262 N LYS A 16 10.997 1.197 -11.693 1.00 23.42 N ATOM 263 CA LYS A 16 12.363 0.772 -11.410 1.00 21.22 C ATOM 264 C LYS A 16 13.003 1.665 -10.352 1.00 14.23 C ATOM 265 O LYS A 16 12.325 2.473 -9.716 1.00 42.40 O ATOM 266 CB LYS A 16 13.203 0.798 -12.689 1.00 75.42 C ATOM 267 CG LYS A 16 12.518 0.147 -13.879 1.00 10.21 C ATOM 268 CD LYS A 16 13.522 -0.275 -14.938 1.00 25.00 C ATOM 269 CE LYS A 16 14.191 -1.593 -14.578 1.00 73.23 C ATOM 270 NZ LYS A 16 15.149 -2.034 -15.629 1.00 44.01 N ATOM 0 H LYS A 16 10.890 1.724 -12.560 1.00 23.42 H new ATOM 0 HA LYS A 16 12.327 -0.248 -11.027 1.00 21.22 H new ATOM 0 HB2 LYS A 16 13.440 1.833 -12.938 1.00 75.42 H new ATOM 0 HB3 LYS A 16 14.150 0.291 -12.503 1.00 75.42 H new ATOM 0 HG2 LYS A 16 11.954 -0.723 -13.544 1.00 10.21 H new ATOM 0 HG3 LYS A 16 11.801 0.844 -14.313 1.00 10.21 H new ATOM 0 HD2 LYS A 16 13.019 -0.372 -15.900 1.00 25.00 H new ATOM 0 HD3 LYS A 16 14.280 0.500 -15.052 1.00 25.00 H new ATOM 0 HE2 LYS A 16 14.717 -1.486 -13.629 1.00 73.23 H new ATOM 0 HE3 LYS A 16 13.430 -2.360 -14.436 1.00 73.23 H new ATOM 0 HZ1 LYS A 16 15.584 -2.935 -15.346 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 14.643 -2.161 -16.529 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 15.890 -1.314 -15.747 1.00 44.01 H new