USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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+ 162:sc= -0.142 (180deg=-0.532) USER MOD Single : A 12 HIS : no HD1:sc= -0.0595 X(o=-0.059,f=-0.2) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0515) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 2.049 6.950 -7.195 1.00 32.30 N ATOM 100 CA LEU A 6 3.357 7.575 -7.039 1.00 25.04 C ATOM 101 C LEU A 6 4.043 7.749 -8.390 1.00 54.43 C ATOM 102 O LEU A 6 4.797 8.699 -8.597 1.00 62.33 O ATOM 103 CB LEU A 6 4.238 6.735 -6.112 1.00 45.21 C ATOM 104 CG LEU A 6 4.576 7.360 -4.758 1.00 53.30 C ATOM 105 CD1 LEU A 6 5.529 8.532 -4.934 1.00 1.14 C ATOM 106 CD2 LEU A 6 3.307 7.805 -4.045 1.00 70.20 C ATOM 0 HA LEU A 6 3.210 8.561 -6.597 1.00 25.04 H new ATOM 0 HB2 LEU A 6 3.739 5.782 -5.935 1.00 45.21 H new ATOM 0 HB3 LEU A 6 5.171 6.515 -6.631 1.00 45.21 H new ATOM 0 HG LEU A 6 5.069 6.606 -4.144 1.00 53.30 H new ATOM 0 HD11 LEU A 6 5.758 8.964 -3.960 1.00 1.14 H new ATOM 0 HD12 LEU A 6 6.450 8.185 -5.403 1.00 1.14 H new ATOM 0 HD13 LEU A 6 5.063 9.288 -5.566 1.00 1.14 H new ATOM 0 HD21 LEU A 6 3.566 8.247 -3.083 1.00 70.20 H new ATOM 0 HD22 LEU A 6 2.786 8.543 -4.655 1.00 70.20 H new ATOM 0 HD23 LEU A 6 2.658 6.944 -3.885 1.00 70.20 H new ATOM 118 N GLY A 7 3.772 6.827 -9.309 1.00 21.23 N ATOM 119 CA GLY A 7 4.369 6.898 -10.630 1.00 34.12 C ATOM 120 C GLY A 7 4.123 8.232 -11.306 1.00 12.11 C ATOM 121 O GLY A 7 4.999 8.759 -11.991 1.00 5.43 O ATOM 0 H GLY A 7 3.150 6.032 -9.162 1.00 21.23 H new ATOM 0 HA2 GLY A 7 5.443 6.727 -10.550 1.00 34.12 H new ATOM 0 HA3 GLY A 7 3.965 6.099 -11.252 1.00 34.12 H new ATOM 125 N ARG A 8 2.927 8.779 -11.115 1.00 75.33 N ATOM 126 CA ARG A 8 2.567 10.058 -11.715 1.00 11.25 C ATOM 127 C ARG A 8 3.185 11.216 -10.936 1.00 14.01 C ATOM 128 O ARG A 8 3.423 12.291 -11.486 1.00 0.52 O ATOM 129 CB ARG A 8 1.046 10.214 -11.761 1.00 12.55 C ATOM 130 CG ARG A 8 0.373 10.023 -10.411 1.00 72.33 C ATOM 131 CD ARG A 8 -0.899 10.848 -10.301 1.00 14.30 C ATOM 132 NE ARG A 8 -1.792 10.634 -11.437 1.00 65.42 N ATOM 133 CZ ARG A 8 -2.502 9.525 -11.614 1.00 54.52 C ATOM 134 NH1 ARG A 8 -2.426 8.537 -10.734 1.00 10.13 N ATOM 135 NH2 ARG A 8 -3.292 9.405 -12.674 1.00 31.43 N ATOM 0 H ARG A 8 2.191 8.356 -10.549 1.00 75.33 H new ATOM 0 HA ARG A 8 2.958 10.077 -12.732 1.00 11.25 H new ATOM 0 HB2 ARG A 8 0.802 11.206 -12.142 1.00 12.55 H new ATOM 0 HB3 ARG A 8 0.636 9.492 -12.467 1.00 12.55 H new ATOM 0 HG2 ARG A 8 0.138 8.969 -10.267 1.00 72.33 H new ATOM 0 HG3 ARG A 8 1.062 10.308 -9.616 1.00 72.33 H new ATOM 0 HD2 ARG A 8 -1.419 10.591 -9.378 1.00 14.30 H new ATOM 0 HD3 ARG A 8 -0.641 11.905 -10.237 1.00 14.30 H new ATOM 0 HE ARG A 8 -1.875 11.376 -12.132 1.00 65.42 H new ATOM 0 HH11 ARG A 8 -1.821 8.627 -9.918 1.00 10.13 H new ATOM 0 HH12 ARG A 8 -2.972 7.687 -10.873 1.00 10.13 H new ATOM 0 HH21 ARG A 8 -3.354 10.164 -13.352 1.00 31.43 H new ATOM 0 HH22 ARG A 8 -3.837 8.554 -12.810 1.00 31.43 H new ATOM 149 N LYS A 9 3.441 10.989 -9.652 1.00 61.31 N ATOM 150 CA LYS A 9 4.032 12.011 -8.797 1.00 15.14 C ATOM 151 C LYS A 9 5.542 12.082 -8.997 1.00 0.32 C ATOM 152 O LYS A 9 6.159 13.124 -8.771 1.00 31.34 O ATOM 153 CB LYS A 9 3.714 11.722 -7.328 1.00 22.13 C ATOM 154 CG LYS A 9 4.468 12.613 -6.356 1.00 14.33 C ATOM 155 CD LYS A 9 4.193 14.084 -6.620 1.00 50.14 C ATOM 156 CE LYS A 9 5.015 14.978 -5.705 1.00 44.10 C ATOM 157 NZ LYS A 9 6.467 14.655 -5.772 1.00 65.31 N ATOM 0 H LYS A 9 3.248 10.105 -9.181 1.00 61.31 H new ATOM 0 HA LYS A 9 3.602 12.974 -9.073 1.00 15.14 H new ATOM 0 HB2 LYS A 9 2.643 11.846 -7.166 1.00 22.13 H new ATOM 0 HB3 LYS A 9 3.951 10.680 -7.112 1.00 22.13 H new ATOM 0 HG2 LYS A 9 4.179 12.365 -5.335 1.00 14.33 H new ATOM 0 HG3 LYS A 9 5.538 12.421 -6.440 1.00 14.33 H new ATOM 0 HD2 LYS A 9 4.422 14.317 -7.660 1.00 50.14 H new ATOM 0 HD3 LYS A 9 3.132 14.289 -6.474 1.00 50.14 H new ATOM 0 HE2 LYS A 9 4.862 16.021 -5.983 1.00 44.10 H new ATOM 0 HE3 LYS A 9 4.665 14.867 -4.679 1.00 44.10 H new ATOM 0 HZ1 LYS A 9 7.018 15.451 -5.392 1.00 65.31 H new ATOM 0 HZ2 LYS A 9 6.659 13.801 -5.210 1.00 65.31 H new ATOM 0 HZ3 LYS A 9 6.740 14.487 -6.761 1.00 65.31 H new ATOM 171 N ILE A 10 6.131 10.970 -9.423 1.00 52.12 N ATOM 172 CA ILE A 10 7.568 10.908 -9.656 1.00 43.42 C ATOM 173 C ILE A 10 7.887 10.978 -11.146 1.00 3.33 C ATOM 174 O ILE A 10 8.473 11.951 -11.620 1.00 70.03 O ATOM 175 CB ILE A 10 8.179 9.621 -9.072 1.00 35.41 C ATOM 176 CG1 ILE A 10 7.760 9.450 -7.610 1.00 63.20 C ATOM 177 CG2 ILE A 10 9.695 9.650 -9.195 1.00 34.11 C ATOM 178 CD1 ILE A 10 8.208 8.139 -7.003 1.00 30.23 C ATOM 0 H ILE A 10 5.635 10.099 -9.614 1.00 52.12 H new ATOM 0 HA ILE A 10 8.006 11.769 -9.152 1.00 43.42 H new ATOM 0 HB ILE A 10 7.805 8.769 -9.640 1.00 35.41 H new ATOM 0 HG12 ILE A 10 8.171 10.272 -7.024 1.00 63.20 H new ATOM 0 HG13 ILE A 10 6.675 9.521 -7.541 1.00 63.20 H new ATOM 0 HG21 ILE A 10 10.112 8.733 -8.778 1.00 34.11 H new ATOM 0 HG22 ILE A 10 9.973 9.729 -10.246 1.00 34.11 H new ATOM 0 HG23 ILE A 10 10.088 10.508 -8.650 1.00 34.11 H new ATOM 0 HD11 ILE A 10 7.877 8.086 -5.966 1.00 30.23 H new ATOM 0 HD12 ILE A 10 7.775 7.311 -7.565 1.00 30.23 H new ATOM 0 HD13 ILE A 10 9.295 8.074 -7.040 1.00 30.23 H new ATOM 190 N ALA A 11 7.496 9.941 -11.878 1.00 63.24 N ATOM 191 CA ALA A 11 7.737 9.886 -13.315 1.00 10.01 C ATOM 192 C ALA A 11 7.017 8.700 -13.947 1.00 64.43 C ATOM 193 O ALA A 11 7.298 7.545 -13.623 1.00 2.35 O ATOM 194 CB ALA A 11 9.230 9.812 -13.597 1.00 62.15 C ATOM 0 H ALA A 11 7.011 9.127 -11.500 1.00 63.24 H new ATOM 0 HA ALA A 11 7.339 10.798 -13.761 1.00 10.01 H new ATOM 0 HB1 ALA A 11 9.395 9.771 -14.674 1.00 62.15 H new ATOM 0 HB2 ALA A 11 9.722 10.694 -13.187 1.00 62.15 H new ATOM 0 HB3 ALA A 11 9.644 8.917 -13.132 1.00 62.15 H new ATOM 200 N HIS A 12 6.088 8.991 -14.851 1.00 75.35 N ATOM 201 CA HIS A 12 5.327 7.947 -15.530 1.00 22.25 C ATOM 202 C HIS A 12 6.260 6.912 -16.152 1.00 1.40 C ATOM 203 O HIS A 12 6.903 7.173 -17.168 1.00 54.22 O ATOM 204 CB HIS A 12 4.432 8.557 -16.608 1.00 13.51 C ATOM 205 CG HIS A 12 3.308 9.381 -16.058 1.00 3.31 C ATOM 206 ND1 HIS A 12 1.995 8.962 -16.063 1.00 72.22 N ATOM 207 CD2 HIS A 12 3.308 10.606 -15.481 1.00 63.04 C ATOM 208 CE1 HIS A 12 1.235 9.894 -15.516 1.00 22.45 C ATOM 209 NE2 HIS A 12 2.008 10.902 -15.154 1.00 21.35 N ATOM 0 H HIS A 12 5.843 9.941 -15.131 1.00 75.35 H new ATOM 0 HA HIS A 12 4.702 7.448 -14.790 1.00 22.25 H new ATOM 0 HB2 HIS A 12 5.040 9.179 -17.264 1.00 13.51 H new ATOM 0 HB3 HIS A 12 4.018 7.756 -17.221 1.00 13.51 H new ATOM 0 HD2 HIS A 12 4.170 11.233 -15.310 1.00 63.04 H new ATOM 0 HE1 HIS A 12 0.164 9.841 -15.387 1.00 22.45 H new ATOM 0 HE2 HIS A 12 1.691 11.761 -14.705 1.00 21.35 H new ATOM 217 N GLY A 13 6.330 5.737 -15.534 1.00 13.10 N ATOM 218 CA GLY A 13 7.187 4.682 -16.041 1.00 62.12 C ATOM 219 C GLY A 13 8.494 4.581 -15.280 1.00 44.24 C ATOM 220 O GLY A 13 9.474 4.031 -15.784 1.00 74.22 O ATOM 0 H GLY A 13 5.808 5.497 -14.691 1.00 13.10 H new ATOM 0 HA2 GLY A 13 6.660 3.730 -15.980 1.00 62.12 H new ATOM 0 HA3 GLY A 13 7.397 4.864 -17.095 1.00 62.12 H new ATOM 224 N VAL A 14 8.512 5.116 -14.063 1.00 71.34 N ATOM 225 CA VAL A 14 9.709 5.084 -13.232 1.00 11.23 C ATOM 226 C VAL A 14 9.673 3.909 -12.262 1.00 23.53 C ATOM 227 O VAL A 14 10.238 3.973 -11.170 1.00 24.53 O ATOM 228 CB VAL A 14 9.871 6.391 -12.432 1.00 64.50 C ATOM 229 CG1 VAL A 14 8.842 6.464 -11.314 1.00 64.03 C ATOM 230 CG2 VAL A 14 11.283 6.503 -11.877 1.00 21.45 C ATOM 0 H VAL A 14 7.711 5.577 -13.631 1.00 71.34 H new ATOM 0 HA VAL A 14 10.559 4.970 -13.905 1.00 11.23 H new ATOM 0 HB VAL A 14 9.701 7.232 -13.104 1.00 64.50 H new ATOM 0 HG11 VAL A 14 8.972 7.394 -10.760 1.00 64.03 H new ATOM 0 HG12 VAL A 14 7.839 6.432 -11.740 1.00 64.03 H new ATOM 0 HG13 VAL A 14 8.977 5.618 -10.640 1.00 64.03 H new ATOM 0 HG21 VAL A 14 11.380 7.432 -11.315 1.00 21.45 H new ATOM 0 HG22 VAL A 14 11.483 5.658 -11.219 1.00 21.45 H new ATOM 0 HG23 VAL A 14 11.998 6.500 -12.699 1.00 21.45 H new ATOM 240 N LYS A 15 9.006 2.834 -12.668 1.00 34.14 N ATOM 241 CA LYS A 15 8.897 1.641 -11.836 1.00 73.02 C ATOM 242 C LYS A 15 10.270 1.190 -11.349 1.00 10.21 C ATOM 243 O LYS A 15 10.397 0.600 -10.276 1.00 75.50 O ATOM 244 CB LYS A 15 8.224 0.510 -12.617 1.00 62.32 C ATOM 245 CG LYS A 15 8.954 0.135 -13.895 1.00 44.13 C ATOM 246 CD LYS A 15 8.237 -0.977 -14.642 1.00 22.22 C ATOM 247 CE LYS A 15 9.081 -1.514 -15.788 1.00 2.42 C ATOM 248 NZ LYS A 15 9.405 -0.453 -16.782 1.00 31.20 N ATOM 0 H LYS A 15 8.532 2.764 -13.569 1.00 34.14 H new ATOM 0 HA LYS A 15 8.286 1.888 -10.968 1.00 73.02 H new ATOM 0 HB2 LYS A 15 8.153 -0.370 -11.977 1.00 62.32 H new ATOM 0 HB3 LYS A 15 7.205 0.807 -12.864 1.00 62.32 H new ATOM 0 HG2 LYS A 15 9.037 1.011 -14.538 1.00 44.13 H new ATOM 0 HG3 LYS A 15 9.969 -0.182 -13.655 1.00 44.13 H new ATOM 0 HD2 LYS A 15 8.001 -1.787 -13.952 1.00 22.22 H new ATOM 0 HD3 LYS A 15 7.290 -0.604 -15.031 1.00 22.22 H new ATOM 0 HE2 LYS A 15 10.005 -1.935 -15.392 1.00 2.42 H new ATOM 0 HE3 LYS A 15 8.547 -2.325 -16.283 1.00 2.42 H new ATOM 0 HZ1 LYS A 15 9.878 -0.880 -17.604 1.00 31.20 H new ATOM 0 HZ2 LYS A 15 8.528 0.013 -17.091 1.00 31.20 H new ATOM 0 HZ3 LYS A 15 10.036 0.250 -16.346 1.00 31.20 H new ATOM 262 N LYS A 16 11.297 1.473 -12.143 1.00 11.50 N ATOM 263 CA LYS A 16 12.662 1.100 -11.792 1.00 11.11 C ATOM 264 C LYS A 16 13.232 2.047 -10.741 1.00 12.04 C ATOM 265 O LYS A 16 12.507 2.860 -10.165 1.00 64.34 O ATOM 266 CB LYS A 16 13.551 1.109 -13.037 1.00 43.03 C ATOM 267 CG LYS A 16 12.914 0.443 -14.245 1.00 21.25 C ATOM 268 CD LYS A 16 13.916 -0.411 -15.004 1.00 32.24 C ATOM 269 CE LYS A 16 14.006 -1.814 -14.422 1.00 52.23 C ATOM 270 NZ LYS A 16 14.751 -2.739 -15.320 1.00 20.41 N ATOM 0 H LYS A 16 11.210 1.960 -13.035 1.00 11.50 H new ATOM 0 HA LYS A 16 12.641 0.093 -11.375 1.00 11.11 H new ATOM 0 HB2 LYS A 16 13.798 2.140 -13.289 1.00 43.03 H new ATOM 0 HB3 LYS A 16 14.489 0.604 -12.807 1.00 43.03 H new ATOM 0 HG2 LYS A 16 12.078 -0.177 -13.921 1.00 21.25 H new ATOM 0 HG3 LYS A 16 12.507 1.205 -14.909 1.00 21.25 H new ATOM 0 HD2 LYS A 16 13.626 -0.469 -16.053 1.00 32.24 H new ATOM 0 HD3 LYS A 16 14.898 0.062 -14.971 1.00 32.24 H new ATOM 0 HE2 LYS A 16 14.500 -1.774 -13.451 1.00 52.23 H new ATOM 0 HE3 LYS A 16 13.002 -2.202 -14.253 1.00 52.23 H new ATOM 0 HZ1 LYS A 16 14.791 -3.685 -14.889 1.00 20.41 H new ATOM 0 HZ2 LYS A 16 14.266 -2.797 -16.238 1.00 20.41 H new ATOM 0 HZ3 LYS A 16 15.718 -2.382 -15.461 1.00 20.41 H new