USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 61:sc= 0.247 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.075 0.375 -2.483 1.00 43.02 N ATOM 19 CA LYS A 2 -0.997 0.821 -3.521 1.00 24.01 C ATOM 20 C LYS A 2 -2.442 0.708 -3.050 1.00 21.24 C ATOM 21 O LYS A 2 -3.001 -0.388 -2.979 1.00 41.40 O ATOM 22 CB LYS A 2 -0.798 -0.002 -4.795 1.00 42.41 C ATOM 23 CG LYS A 2 0.388 0.447 -5.631 1.00 13.34 C ATOM 24 CD LYS A 2 -0.058 1.208 -6.869 1.00 42.34 C ATOM 25 CE LYS A 2 0.896 2.347 -7.196 1.00 74.33 C ATOM 26 NZ LYS A 2 0.381 3.656 -6.711 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.785 1.868 -3.736 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.665 -1.049 -4.524 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.702 0.058 -5.401 1.00 42.41 H new ATOM 0 HG2 LYS A 2 1.040 1.080 -5.029 1.00 13.34 H new ATOM 0 HG3 LYS A 2 0.974 -0.422 -5.929 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.115 0.525 -7.717 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -1.061 1.605 -6.712 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.868 2.149 -6.744 1.00 74.33 H new ATOM 0 HE3 LYS A 2 1.050 2.394 -8.274 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.059 4.407 -6.953 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 -0.534 3.858 -7.162 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 0.258 3.620 -5.679 1.00 51.53 H new ATOM 40 N THR A 3 -3.047 1.848 -2.729 1.00 15.52 N ATOM 41 CA THR A 3 -4.428 1.877 -2.265 1.00 53.32 C ATOM 42 C THR A 3 -5.351 1.159 -3.243 1.00 71.41 C ATOM 43 O THR A 3 -6.392 0.627 -2.852 1.00 32.43 O ATOM 44 CB THR A 3 -4.926 3.322 -2.073 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.922 4.248 -2.502 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.276 3.585 -0.616 1.00 15.42 C ATOM 0 H THR A 3 -2.601 2.764 -2.782 1.00 15.52 H new ATOM 0 HA THR A 3 -4.450 1.363 -1.304 1.00 53.32 H new ATOM 0 HB THR A 3 -5.824 3.456 -2.676 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.247 5.164 -2.378 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.625 4.612 -0.505 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.062 2.899 -0.301 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.392 3.434 0.004 1.00 15.42 H new ATOM 54 N ILE A 4 -4.965 1.147 -4.514 1.00 72.43 N ATOM 55 CA ILE A 4 -5.759 0.491 -5.546 1.00 30.21 C ATOM 56 C ILE A 4 -5.894 -1.002 -5.271 1.00 53.51 C ATOM 57 O ILE A 4 -6.854 -1.640 -5.704 1.00 24.42 O ATOM 58 CB ILE A 4 -5.140 0.691 -6.943 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.752 0.050 -7.005 1.00 64.31 C ATOM 60 CG2 ILE A 4 -5.061 2.172 -7.281 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.688 -1.167 -7.901 1.00 71.24 C ATOM 0 H ILE A 4 -4.108 1.584 -4.854 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.747 0.952 -5.525 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.778 0.204 -7.680 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -3.034 0.790 -7.359 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.446 -0.234 -5.998 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.622 2.296 -8.271 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -6.063 2.601 -7.272 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.442 2.681 -6.543 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.675 -1.569 -7.897 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.381 -1.925 -7.535 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.962 -0.885 -8.918 1.00 71.24 H new ATOM 73 N LEU A 5 -4.926 -1.554 -4.547 1.00 20.13 N ATOM 74 CA LEU A 5 -4.938 -2.974 -4.212 1.00 54.31 C ATOM 75 C LEU A 5 -6.216 -3.347 -3.467 1.00 41.10 C ATOM 76 O LEU A 5 -6.846 -4.361 -3.767 1.00 54.45 O ATOM 77 CB LEU A 5 -3.716 -3.327 -3.360 1.00 10.23 C ATOM 78 CG LEU A 5 -2.353 -3.053 -3.996 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.254 -3.108 -2.946 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.077 -4.048 -5.113 1.00 23.34 C ATOM 0 H LEU A 5 -4.124 -1.041 -4.181 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.902 -3.542 -5.142 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.777 -2.770 -2.425 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.769 -4.385 -3.105 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.367 -2.051 -4.425 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.291 -2.911 -3.417 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.444 -2.356 -2.180 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.238 -4.097 -2.488 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.103 -3.838 -5.555 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.082 -5.060 -4.708 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.849 -3.960 -5.878 1.00 23.34 H new ATOM 92 N ARG A 6 -6.593 -2.520 -2.499 1.00 71.11 N ATOM 93 CA ARG A 6 -7.797 -2.763 -1.712 1.00 53.00 C ATOM 94 C ARG A 6 -9.017 -2.909 -2.617 1.00 15.40 C ATOM 95 O ARG A 6 -9.959 -3.633 -2.295 1.00 4.20 O ATOM 96 CB ARG A 6 -8.021 -1.623 -0.717 1.00 71.24 C ATOM 97 CG ARG A 6 -7.182 -1.743 0.545 1.00 71.42 C ATOM 98 CD ARG A 6 -7.805 -0.979 1.703 1.00 1.32 C ATOM 99 NE ARG A 6 -9.057 -1.585 2.148 1.00 13.11 N ATOM 100 CZ ARG A 6 -9.119 -2.698 2.870 1.00 74.41 C ATOM 101 NH1 ARG A 6 -8.005 -3.324 3.225 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -10.296 -3.187 3.237 1.00 75.54 N ATOM 0 H ARG A 6 -6.083 -1.676 -2.240 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.659 -3.694 -1.162 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.794 -0.676 -1.206 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.075 -1.595 -0.441 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.078 -2.794 0.815 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.179 -1.362 0.354 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -7.102 -0.946 2.536 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.989 0.052 1.400 1.00 1.32 H new ATOM 0 HE ARG A 6 -9.932 -1.128 1.890 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.098 -2.951 2.944 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -8.055 -4.179 3.780 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -11.155 -2.708 2.965 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -10.343 -4.042 3.791 1.00 75.54 H new ATOM 116 N PHE A 7 -8.992 -2.216 -3.751 1.00 62.32 N ATOM 117 CA PHE A 7 -10.097 -2.268 -4.702 1.00 71.51 C ATOM 118 C PHE A 7 -10.104 -3.594 -5.457 1.00 5.41 C ATOM 119 O PHE A 7 -11.068 -4.356 -5.388 1.00 43.40 O ATOM 120 CB PHE A 7 -9.999 -1.106 -5.693 1.00 55.54 C ATOM 121 CG PHE A 7 -10.138 0.244 -5.048 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.077 0.809 -4.358 1.00 73.45 C ATOM 123 CD2 PHE A 7 -11.329 0.947 -5.131 1.00 44.34 C ATOM 124 CE1 PHE A 7 -9.201 2.052 -3.765 1.00 34.04 C ATOM 125 CE2 PHE A 7 -11.459 2.190 -4.538 1.00 73.13 C ATOM 126 CZ PHE A 7 -10.394 2.741 -3.854 1.00 22.42 C ATOM 0 H PHE A 7 -8.220 -1.613 -4.034 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.029 -2.184 -4.143 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -9.039 -1.157 -6.207 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.774 -1.219 -6.451 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.143 0.272 -4.283 1.00 73.45 H new ATOM 0 HD2 PHE A 7 -12.165 0.520 -5.665 1.00 44.34 H new ATOM 0 HE1 PHE A 7 -8.366 2.483 -3.233 1.00 34.04 H new ATOM 0 HE2 PHE A 7 -12.392 2.729 -4.610 1.00 73.13 H new ATOM 0 HZ PHE A 7 -10.494 3.711 -3.389 1.00 22.42 H new ATOM 136 N VAL A 8 -9.020 -3.864 -6.178 1.00 53.12 N ATOM 137 CA VAL A 8 -8.900 -5.097 -6.946 1.00 31.45 C ATOM 138 C VAL A 8 -9.046 -6.320 -6.046 1.00 55.51 C ATOM 139 O VAL A 8 -9.510 -7.373 -6.484 1.00 51.14 O ATOM 140 CB VAL A 8 -7.548 -5.172 -7.680 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.409 -5.340 -6.686 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.554 -6.307 -8.692 1.00 55.23 C ATOM 0 H VAL A 8 -8.212 -3.245 -6.246 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.704 -5.092 -7.682 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.394 -4.236 -8.218 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.462 -5.391 -7.223 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.394 -4.490 -6.003 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.554 -6.259 -6.118 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.591 -6.345 -9.201 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.731 -7.252 -8.178 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.345 -6.138 -9.423 1.00 55.23 H new ATOM 152 N ALA A 9 -8.645 -6.174 -4.788 1.00 65.43 N ATOM 153 CA ALA A 9 -8.734 -7.265 -3.826 1.00 41.13 C ATOM 154 C ALA A 9 -10.163 -7.782 -3.712 1.00 25.11 C ATOM 155 O ALA A 9 -10.391 -8.929 -3.330 1.00 71.55 O ATOM 156 CB ALA A 9 -8.224 -6.813 -2.466 1.00 42.33 C ATOM 0 H ALA A 9 -8.255 -5.310 -4.411 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.108 -8.082 -4.183 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.297 -7.638 -1.758 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.184 -6.500 -2.553 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.826 -5.976 -2.111 1.00 42.33 H new ATOM 162 N GLY A 10 -11.126 -6.927 -4.046 1.00 61.41 N ATOM 163 CA GLY A 10 -12.522 -7.315 -3.974 1.00 25.11 C ATOM 164 C GLY A 10 -12.998 -8.008 -5.235 1.00 3.31 C ATOM 165 O GLY A 10 -13.837 -8.908 -5.179 1.00 52.42 O ATOM 0 H GLY A 10 -10.963 -5.972 -4.365 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.668 -7.979 -3.122 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.133 -6.430 -3.797 1.00 25.11 H new ATOM 169 N TYR A 11 -12.462 -7.589 -6.376 1.00 42.22 N ATOM 170 CA TYR A 11 -12.840 -8.173 -7.657 1.00 72.35 C ATOM 171 C TYR A 11 -12.665 -9.687 -7.639 1.00 14.31 C ATOM 172 O TYR A 11 -13.550 -10.432 -8.063 1.00 43.11 O ATOM 173 CB TYR A 11 -12.004 -7.566 -8.785 1.00 61.03 C ATOM 174 CG TYR A 11 -12.237 -8.215 -10.130 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.522 -8.508 -10.568 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.172 -8.534 -10.963 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.741 -9.102 -11.796 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.380 -9.128 -12.194 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.666 -9.409 -12.605 1.00 64.34 C ATOM 180 OH TYR A 11 -12.880 -10.001 -13.830 1.00 61.13 O ATOM 0 H TYR A 11 -11.765 -6.847 -6.440 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.892 -7.949 -7.832 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.230 -6.502 -8.861 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.948 -7.650 -8.529 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.365 -8.267 -9.937 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.164 -8.314 -10.643 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.747 -9.325 -12.121 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.541 -9.370 -12.829 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.020 -10.150 -14.276 1.00 61.13 H new ATOM 190 N ASP A 12 -11.518 -10.139 -7.142 1.00 65.02 N ATOM 191 CA ASP A 12 -11.226 -11.565 -7.066 1.00 75.54 C ATOM 192 C ASP A 12 -12.315 -12.301 -6.291 1.00 41.32 C ATOM 193 O ASP A 12 -12.577 -13.479 -6.538 1.00 63.40 O ATOM 194 CB ASP A 12 -9.867 -11.794 -6.403 1.00 50.20 C ATOM 195 CG ASP A 12 -9.242 -13.116 -6.806 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.123 -13.370 -8.023 1.00 0.04 O ATOM 197 OD2 ASP A 12 -8.870 -13.895 -5.903 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.775 -9.537 -6.786 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.197 -11.960 -8.081 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.193 -10.980 -6.671 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -9.985 -11.766 -5.320 1.00 50.20 H new ATOM 202 N ILE A 13 -12.944 -11.601 -5.354 1.00 22.04 N ATOM 203 CA ILE A 13 -14.004 -12.188 -4.544 1.00 12.43 C ATOM 204 C ILE A 13 -15.355 -12.081 -5.244 1.00 51.45 C ATOM 205 O ILE A 13 -16.209 -12.957 -5.107 1.00 22.14 O ATOM 206 CB ILE A 13 -14.099 -11.512 -3.165 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.714 -11.425 -2.519 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.060 -12.275 -2.265 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.046 -12.769 -2.339 1.00 32.12 C ATOM 0 H ILE A 13 -12.738 -10.626 -5.137 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.750 -13.239 -4.407 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.482 -10.501 -3.299 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.075 -10.790 -3.133 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.805 -10.941 -1.547 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.116 -11.784 -1.293 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.050 -12.291 -2.721 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.703 -13.297 -2.135 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.069 -12.631 -1.876 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.664 -13.400 -1.700 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.923 -13.247 -3.311 1.00 32.12 H new ATOM 221 N ALA A 14 -15.542 -11.000 -5.996 1.00 52.22 N ATOM 222 CA ALA A 14 -16.787 -10.779 -6.720 1.00 55.53 C ATOM 223 C ALA A 14 -16.935 -11.768 -7.871 1.00 42.14 C ATOM 224 O ALA A 14 -18.048 -12.073 -8.301 1.00 70.44 O ATOM 225 CB ALA A 14 -16.850 -9.350 -7.238 1.00 43.50 C ATOM 0 H ALA A 14 -14.846 -10.264 -6.119 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.614 -10.940 -6.029 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.785 -9.199 -7.777 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.799 -8.656 -6.399 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.011 -9.169 -7.910 1.00 43.50 H new ATOM 231 N SER A 15 -15.807 -12.266 -8.367 1.00 12.33 N ATOM 232 CA SER A 15 -15.812 -13.218 -9.471 1.00 20.03 C ATOM 233 C SER A 15 -16.725 -14.401 -9.165 1.00 21.21 C ATOM 234 O SER A 15 -17.365 -14.953 -10.061 1.00 23.43 O ATOM 235 CB SER A 15 -14.392 -13.714 -9.751 1.00 21.01 C ATOM 236 OG SER A 15 -13.568 -12.663 -10.225 1.00 30.13 O ATOM 0 H SER A 15 -14.878 -12.026 -8.022 1.00 12.33 H new ATOM 0 HA SER A 15 -16.192 -12.708 -10.356 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.964 -14.133 -8.840 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.423 -14.517 -10.488 1.00 21.01 H new ATOM 0 HG SER A 15 -13.519 -11.956 -9.549 1.00 30.13 H new