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= 0.0808 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 60:sc= 0.617 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.073 0.255 -2.395 1.00 43.02 N ATOM 19 CA LYS A 2 -0.965 0.690 -3.464 1.00 24.01 C ATOM 20 C LYS A 2 -2.423 0.611 -3.021 1.00 21.24 C ATOM 21 O LYS A 2 -3.000 -0.474 -2.938 1.00 41.40 O ATOM 22 CB LYS A 2 -0.754 -0.167 -4.713 1.00 42.41 C ATOM 23 CG LYS A 2 0.458 0.241 -5.534 1.00 13.34 C ATOM 24 CD LYS A 2 0.418 -0.362 -6.928 1.00 42.34 C ATOM 25 CE LYS A 2 0.809 -1.832 -6.910 1.00 74.33 C ATOM 26 NZ LYS A 2 1.057 -2.356 -8.281 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.730 1.728 -3.699 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.645 -1.209 -4.414 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.644 -0.106 -5.340 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.499 1.328 -5.608 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.367 -0.078 -5.025 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.584 -0.256 -7.343 1.00 42.34 H new ATOM 0 HD3 LYS A 2 1.094 0.188 -7.583 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.705 -1.962 -6.304 1.00 74.33 H new ATOM 0 HE3 LYS A 2 0.017 -2.413 -6.437 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.321 -3.360 -8.226 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 0.194 -2.255 -8.853 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.830 -1.819 -8.723 1.00 51.53 H new ATOM 40 N THR A 3 -3.015 1.768 -2.741 1.00 15.52 N ATOM 41 CA THR A 3 -4.406 1.829 -2.307 1.00 53.32 C ATOM 42 C THR A 3 -5.319 1.103 -3.287 1.00 71.41 C ATOM 43 O THR A 3 -6.375 0.596 -2.907 1.00 32.43 O ATOM 44 CB THR A 3 -4.884 3.286 -2.160 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.880 4.183 -2.647 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.197 3.608 -0.707 1.00 15.42 C ATOM 0 H THR A 3 -2.553 2.675 -2.807 1.00 15.52 H new ATOM 0 HA THR A 3 -4.457 1.338 -1.335 1.00 53.32 H new ATOM 0 HB THR A 3 -5.794 3.408 -2.747 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.193 5.107 -2.551 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.533 4.642 -0.628 1.00 15.42 H new ATOM 0 HG22 THR A 3 -5.982 2.943 -0.348 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.301 3.470 -0.102 1.00 15.42 H new ATOM 54 N ILE A 4 -4.906 1.054 -4.549 1.00 72.43 N ATOM 55 CA ILE A 4 -5.688 0.387 -5.584 1.00 30.21 C ATOM 56 C ILE A 4 -5.854 -1.097 -5.276 1.00 53.51 C ATOM 57 O ILE A 4 -6.816 -1.729 -5.713 1.00 24.42 O ATOM 58 CB ILE A 4 -5.037 0.544 -6.970 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.658 -0.119 -6.987 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.928 2.015 -7.342 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.593 -1.358 -7.853 1.00 71.24 C ATOM 0 H ILE A 4 -4.035 1.468 -4.880 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.668 0.864 -5.597 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.667 0.049 -7.709 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.922 0.602 -7.343 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.378 -0.383 -5.967 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.466 2.109 -8.325 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.923 2.459 -7.365 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.317 2.533 -6.603 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.586 -1.775 -7.817 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.305 -2.097 -7.485 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.841 -1.096 -8.882 1.00 71.24 H new ATOM 73 N LEU A 5 -4.911 -1.648 -4.520 1.00 20.13 N ATOM 74 CA LEU A 5 -4.952 -3.059 -4.151 1.00 54.31 C ATOM 75 C LEU A 5 -6.253 -3.394 -3.428 1.00 41.10 C ATOM 76 O LEU A 5 -6.891 -4.406 -3.717 1.00 54.45 O ATOM 77 CB LEU A 5 -3.756 -3.410 -3.263 1.00 10.23 C ATOM 78 CG LEU A 5 -2.375 -3.172 -3.875 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.300 -3.218 -2.799 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.088 -4.199 -4.961 1.00 23.34 C ATOM 0 H LEU A 5 -4.108 -1.139 -4.150 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.903 -3.650 -5.065 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.829 -2.830 -2.343 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.832 -4.461 -2.984 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.366 -2.181 -4.329 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.324 -3.047 -3.252 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.496 -2.445 -2.056 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.310 -4.195 -2.317 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.101 -4.014 -5.385 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.116 -5.200 -4.531 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.841 -4.119 -5.745 1.00 23.34 H new ATOM 92 N ARG A 6 -6.638 -2.538 -2.487 1.00 71.11 N ATOM 93 CA ARG A 6 -7.863 -2.743 -1.723 1.00 53.00 C ATOM 94 C ARG A 6 -9.065 -2.892 -2.652 1.00 15.40 C ATOM 95 O ARG A 6 -10.025 -3.593 -2.334 1.00 4.20 O ATOM 96 CB ARG A 6 -8.090 -1.577 -0.761 1.00 71.24 C ATOM 97 CG ARG A 6 -7.294 -1.688 0.530 1.00 71.42 C ATOM 98 CD ARG A 6 -7.664 -0.585 1.510 1.00 1.32 C ATOM 99 NE ARG A 6 -8.501 -1.080 2.600 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.064 -1.902 3.547 1.00 74.41 C ATOM 101 NH1 ARG A 6 -6.805 -2.319 3.539 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -8.886 -2.307 4.506 1.00 75.54 N ATOM 0 H ARG A 6 -6.120 -1.696 -2.235 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.754 -3.663 -1.149 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.825 -0.646 -1.263 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.151 -1.518 -0.520 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.476 -2.660 0.989 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.228 -1.636 0.307 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.755 -0.146 1.921 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -8.190 0.209 0.980 1.00 1.32 H new ATOM 0 HE ARG A 6 -9.475 -0.778 2.636 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -6.170 -2.008 2.804 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -6.472 -2.950 4.268 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -9.854 -1.987 4.516 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -8.550 -2.938 5.233 1.00 75.54 H new ATOM 116 N PHE A 7 -9.003 -2.226 -3.801 1.00 62.32 N ATOM 117 CA PHE A 7 -10.087 -2.281 -4.775 1.00 71.51 C ATOM 118 C PHE A 7 -10.098 -3.624 -5.500 1.00 5.41 C ATOM 119 O PHE A 7 -11.076 -4.369 -5.435 1.00 43.40 O ATOM 120 CB PHE A 7 -9.950 -1.143 -5.789 1.00 55.54 C ATOM 121 CG PHE A 7 -10.078 0.223 -5.177 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.023 0.784 -4.477 1.00 73.45 C ATOM 123 CD2 PHE A 7 -11.254 0.944 -5.303 1.00 44.34 C ATOM 124 CE1 PHE A 7 -9.138 2.041 -3.913 1.00 34.04 C ATOM 125 CE2 PHE A 7 -11.375 2.201 -4.742 1.00 73.13 C ATOM 126 CZ PHE A 7 -10.316 2.750 -4.046 1.00 22.42 C ATOM 0 H PHE A 7 -8.214 -1.643 -4.080 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.029 -2.168 -4.239 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.982 -1.222 -6.283 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.712 -1.260 -6.560 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.100 0.233 -4.370 1.00 73.45 H new ATOM 0 HD2 PHE A 7 -12.085 0.519 -5.846 1.00 44.34 H new ATOM 0 HE1 PHE A 7 -8.308 2.468 -3.369 1.00 34.04 H new ATOM 0 HE2 PHE A 7 -12.297 2.754 -4.848 1.00 73.13 H new ATOM 0 HZ PHE A 7 -10.409 3.732 -3.606 1.00 22.42 H new ATOM 136 N VAL A 8 -9.003 -3.927 -6.190 1.00 53.12 N ATOM 137 CA VAL A 8 -8.885 -5.179 -6.927 1.00 31.45 C ATOM 138 C VAL A 8 -9.071 -6.378 -6.004 1.00 55.51 C ATOM 139 O VAL A 8 -9.543 -7.433 -6.428 1.00 51.14 O ATOM 140 CB VAL A 8 -7.518 -5.291 -7.628 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.405 -5.454 -6.604 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.519 -6.449 -8.615 1.00 55.23 C ATOM 0 H VAL A 8 -8.184 -3.322 -6.254 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.672 -5.179 -7.681 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.337 -4.370 -8.183 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.447 -5.532 -7.117 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.392 -4.590 -5.940 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.578 -6.358 -6.020 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.546 -6.514 -9.101 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.722 -7.379 -8.084 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.290 -6.285 -9.368 1.00 55.23 H new ATOM 152 N ALA A 9 -8.697 -6.210 -4.741 1.00 65.43 N ATOM 153 CA ALA A 9 -8.825 -7.278 -3.757 1.00 41.13 C ATOM 154 C ALA A 9 -10.265 -7.769 -3.664 1.00 25.11 C ATOM 155 O ALA A 9 -10.520 -8.902 -3.259 1.00 71.55 O ATOM 156 CB ALA A 9 -8.337 -6.803 -2.396 1.00 42.33 C ATOM 0 H ALA A 9 -8.302 -5.344 -4.374 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.205 -8.114 -4.081 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.438 -7.611 -1.671 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.290 -6.509 -2.467 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.933 -5.949 -2.074 1.00 42.33 H new ATOM 162 N GLY A 10 -11.205 -6.906 -4.039 1.00 61.41 N ATOM 163 CA GLY A 10 -12.610 -7.270 -3.988 1.00 25.11 C ATOM 164 C GLY A 10 -13.076 -7.957 -5.257 1.00 3.31 C ATOM 165 O GLY A 10 -13.901 -8.870 -5.209 1.00 52.42 O ATOM 0 H GLY A 10 -11.019 -5.962 -4.377 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.781 -7.930 -3.137 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.209 -6.374 -3.822 1.00 25.11 H new ATOM 169 N TYR A 11 -12.548 -7.518 -6.393 1.00 42.22 N ATOM 170 CA TYR A 11 -12.919 -8.094 -7.681 1.00 72.35 C ATOM 171 C TYR A 11 -12.732 -9.608 -7.674 1.00 14.31 C ATOM 172 O TYR A 11 -13.617 -10.357 -8.089 1.00 43.11 O ATOM 173 CB TYR A 11 -12.085 -7.471 -8.802 1.00 61.03 C ATOM 174 CG TYR A 11 -12.315 -8.107 -10.153 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.600 -8.351 -10.619 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.246 -8.465 -10.966 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.815 -8.934 -11.853 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.450 -9.046 -12.203 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.737 -9.278 -12.641 1.00 64.34 C ATOM 180 OH TYR A 11 -12.947 -9.857 -13.872 1.00 61.13 O ATOM 0 H TYR A 11 -11.862 -6.765 -6.449 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.972 -7.876 -7.858 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.315 -6.408 -8.867 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.029 -7.553 -8.546 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.447 -8.080 -10.006 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.237 -8.286 -10.625 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.821 -9.119 -12.198 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.608 -9.316 -12.822 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.084 -10.037 -14.300 1.00 61.13 H new ATOM 190 N ASP A 12 -11.573 -10.052 -7.199 1.00 65.02 N ATOM 191 CA ASP A 12 -11.269 -11.477 -7.136 1.00 75.54 C ATOM 192 C ASP A 12 -12.329 -12.224 -6.333 1.00 41.32 C ATOM 193 O ASP A 12 -12.598 -13.399 -6.586 1.00 63.40 O ATOM 194 CB ASP A 12 -9.890 -11.698 -6.512 1.00 50.20 C ATOM 195 CG ASP A 12 -9.298 -13.045 -6.878 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.913 -14.077 -6.537 1.00 0.04 O ATOM 197 OD2 ASP A 12 -8.220 -13.068 -7.509 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.829 -9.446 -6.852 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.267 -11.868 -8.153 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.215 -10.907 -6.839 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -9.969 -11.622 -5.428 1.00 50.20 H new ATOM 202 N ILE A 13 -12.926 -11.536 -5.366 1.00 22.04 N ATOM 203 CA ILE A 13 -13.956 -12.135 -4.527 1.00 12.43 C ATOM 204 C ILE A 13 -15.330 -12.026 -5.181 1.00 51.45 C ATOM 205 O ILE A 13 -16.188 -12.888 -4.994 1.00 22.14 O ATOM 206 CB ILE A 13 -14.008 -11.471 -3.138 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.608 -11.418 -2.523 1.00 34.34 C ATOM 208 CG2 ILE A 13 -14.964 -12.224 -2.227 1.00 53.52 C ATOM 209 CD1 ILE A 13 -11.957 -12.775 -2.384 1.00 32.12 C ATOM 0 H ILE A 13 -12.714 -10.563 -5.144 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.694 -13.186 -4.409 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.374 -10.451 -3.252 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -11.973 -10.781 -3.139 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.669 -10.951 -1.540 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -14.990 -11.743 -1.249 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -15.963 -12.216 -2.662 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.625 -13.254 -2.116 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -10.968 -12.660 -1.941 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.570 -13.409 -1.743 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.863 -13.236 -3.367 1.00 32.12 H new ATOM 221 N ALA A 14 -15.530 -10.961 -5.950 1.00 52.22 N ATOM 222 CA ALA A 14 -16.797 -10.741 -6.636 1.00 55.53 C ATOM 223 C ALA A 14 -16.968 -11.711 -7.800 1.00 42.14 C ATOM 224 O ALA A 14 -18.088 -12.076 -8.157 1.00 70.44 O ATOM 225 CB ALA A 14 -16.889 -9.304 -7.127 1.00 43.50 C ATOM 0 H ALA A 14 -14.831 -10.237 -6.114 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.602 -10.923 -5.924 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.840 -9.154 -7.637 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.822 -8.624 -6.278 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.071 -9.103 -7.818 1.00 43.50 H new ATOM 231 N SER A 15 -15.850 -12.126 -8.387 1.00 12.33 N ATOM 232 CA SER A 15 -15.876 -13.051 -9.514 1.00 20.03 C ATOM 233 C SER A 15 -16.683 -14.300 -9.173 1.00 21.21 C ATOM 234 O SER A 15 -17.413 -14.829 -10.012 1.00 23.43 O ATOM 235 CB SER A 15 -14.452 -13.443 -9.912 1.00 21.01 C ATOM 236 OG SER A 15 -13.641 -12.297 -10.102 1.00 30.13 O ATOM 0 H SER A 15 -14.915 -11.836 -8.101 1.00 12.33 H new ATOM 0 HA SER A 15 -16.355 -12.548 -10.354 1.00 20.03 H new ATOM 0 HB2 SER A 15 -14.016 -14.076 -9.139 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.476 -14.031 -10.829 1.00 21.01 H new ATOM 0 HG SER A 15 -13.601 -11.783 -9.269 1.00 30.13 H new