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 -80:sc= 0.124 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 69:sc= 0.0857 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 0.034 0.058 -2.439 1.00 43.02 N ATOM 19 CA LYS A 2 -0.859 0.531 -3.488 1.00 24.01 C ATOM 20 C LYS A 2 -2.313 0.478 -3.031 1.00 21.24 C ATOM 21 O LYS A 2 -2.914 -0.595 -2.959 1.00 41.40 O ATOM 22 CB LYS A 2 -0.682 -0.309 -4.755 1.00 42.41 C ATOM 23 CG LYS A 2 0.532 0.084 -5.580 1.00 13.34 C ATOM 24 CD LYS A 2 0.129 0.814 -6.850 1.00 42.34 C ATOM 25 CE LYS A 2 1.225 1.757 -7.322 1.00 74.33 C ATOM 26 NZ LYS A 2 0.983 2.240 -8.710 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.603 1.568 -3.707 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.597 -1.359 -4.476 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.576 -0.215 -5.371 1.00 42.41 H new ATOM 0 HG2 LYS A 2 1.187 0.721 -4.985 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.103 -0.808 -5.837 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.091 0.089 -7.634 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.786 1.378 -6.672 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.286 2.610 -6.646 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.187 1.246 -7.278 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.752 2.880 -8.994 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 0.950 1.428 -9.359 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 0.077 2.750 -8.747 1.00 51.53 H new ATOM 40 N THR A 3 -2.876 1.643 -2.722 1.00 15.52 N ATOM 41 CA THR A 3 -4.258 1.728 -2.270 1.00 53.32 C ATOM 42 C THR A 3 -5.200 1.040 -3.252 1.00 71.41 C ATOM 43 O THR A 3 -6.263 0.550 -2.868 1.00 32.43 O ATOM 44 CB THR A 3 -4.702 3.193 -2.093 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.673 4.076 -2.553 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.017 3.489 -0.634 1.00 15.42 C ATOM 0 H THR A 3 -2.395 2.541 -2.777 1.00 15.52 H new ATOM 0 HA THR A 3 -4.307 1.222 -1.306 1.00 53.32 H new ATOM 0 HB THR A 3 -5.605 3.350 -2.683 1.00 3.35 H new ATOM 0 HG1 THR A 3 -2.983 4.163 -1.862 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.328 4.529 -0.533 1.00 15.42 H new ATOM 0 HG22 THR A 3 -5.821 2.835 -0.295 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.128 3.316 -0.027 1.00 15.42 H new ATOM 54 N ILE A 4 -4.803 1.005 -4.520 1.00 72.43 N ATOM 55 CA ILE A 4 -5.612 0.375 -5.556 1.00 30.21 C ATOM 56 C ILE A 4 -5.810 -1.111 -5.272 1.00 53.51 C ATOM 57 O ILE A 4 -6.792 -1.712 -5.707 1.00 24.42 O ATOM 58 CB ILE A 4 -4.973 0.539 -6.948 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.610 -0.156 -6.991 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.834 2.013 -7.296 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.584 -1.381 -7.878 1.00 71.24 C ATOM 0 H ILE A 4 -3.926 1.405 -4.854 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.580 0.876 -5.548 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.622 0.071 -7.688 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.861 0.553 -7.343 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.326 -0.444 -5.979 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.381 2.113 -8.282 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.819 2.480 -7.300 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.203 2.504 -6.555 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.587 -1.822 -7.860 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.309 -2.109 -7.514 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.837 -1.096 -8.899 1.00 71.24 H new ATOM 73 N LEU A 5 -4.872 -1.696 -4.537 1.00 20.13 N ATOM 74 CA LEU A 5 -4.942 -3.111 -4.190 1.00 54.31 C ATOM 75 C LEU A 5 -6.241 -3.429 -3.456 1.00 41.10 C ATOM 76 O LEU A 5 -6.909 -4.419 -3.754 1.00 54.45 O ATOM 77 CB LEU A 5 -3.745 -3.507 -3.326 1.00 10.23 C ATOM 78 CG LEU A 5 -2.366 -3.290 -3.950 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.280 -3.381 -2.889 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.117 -4.303 -5.058 1.00 23.34 C ATOM 0 H LEU A 5 -4.053 -1.212 -4.169 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.919 -3.686 -5.116 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.793 -2.944 -2.394 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.843 -4.561 -3.067 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.338 -2.291 -4.385 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.306 -3.224 -3.351 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.448 -2.618 -2.130 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.307 -4.367 -2.425 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.131 -4.134 -5.491 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.164 -5.311 -4.647 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.877 -4.191 -5.831 1.00 23.34 H new ATOM 92 N ARG A 6 -6.594 -2.580 -2.495 1.00 71.11 N ATOM 93 CA ARG A 6 -7.813 -2.768 -1.720 1.00 53.00 C ATOM 94 C ARG A 6 -9.030 -2.872 -2.634 1.00 15.40 C ATOM 95 O ARG A 6 -10.003 -3.556 -2.315 1.00 4.20 O ATOM 96 CB ARG A 6 -8.000 -1.613 -0.734 1.00 71.24 C ATOM 97 CG ARG A 6 -7.093 -1.698 0.483 1.00 71.42 C ATOM 98 CD ARG A 6 -6.540 -0.334 0.861 1.00 1.32 C ATOM 99 NE ARG A 6 -7.359 0.330 1.872 1.00 13.11 N ATOM 100 CZ ARG A 6 -7.328 0.019 3.163 1.00 74.41 C ATOM 101 NH1 ARG A 6 -6.521 -0.938 3.599 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -8.105 0.669 4.021 1.00 75.54 N ATOM 0 H ARG A 6 -6.052 -1.756 -2.236 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.718 -3.700 -1.164 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.813 -0.672 -1.251 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.038 -1.594 -0.402 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.649 -2.112 1.324 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.269 -2.382 0.277 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -5.523 -0.447 1.236 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -6.484 0.293 -0.029 1.00 1.32 H new ATOM 0 HE ARG A 6 -7.989 1.073 1.570 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -5.921 -1.438 2.942 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -6.500 -1.174 4.591 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -8.726 1.407 3.689 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -8.081 0.430 5.012 1.00 75.54 H new ATOM 116 N PHE A 7 -8.968 -2.190 -3.772 1.00 62.32 N ATOM 117 CA PHE A 7 -10.065 -2.204 -4.734 1.00 71.51 C ATOM 118 C PHE A 7 -10.117 -3.534 -5.479 1.00 5.41 C ATOM 119 O PHE A 7 -11.112 -4.257 -5.414 1.00 43.40 O ATOM 120 CB PHE A 7 -9.912 -1.053 -5.731 1.00 55.54 C ATOM 121 CG PHE A 7 -10.002 0.305 -5.096 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.925 0.832 -4.401 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.162 1.056 -5.195 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.005 2.082 -3.817 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.248 2.306 -4.612 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.167 2.820 -3.923 1.00 22.42 C ATOM 0 H PHE A 7 -8.170 -1.620 -4.052 1.00 62.32 H new ATOM 0 HA PHE A 7 -10.998 -2.078 -4.185 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.951 -1.146 -6.237 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.684 -1.140 -6.496 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.013 0.260 -4.315 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.010 0.660 -5.734 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.159 2.481 -3.278 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.159 2.880 -4.695 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.231 3.797 -3.468 1.00 22.42 H new ATOM 136 N VAL A 8 -9.039 -3.852 -6.188 1.00 53.12 N ATOM 137 CA VAL A 8 -8.961 -5.094 -6.946 1.00 31.45 C ATOM 138 C VAL A 8 -9.164 -6.304 -6.042 1.00 55.51 C ATOM 139 O VAL A 8 -9.666 -7.339 -6.475 1.00 51.14 O ATOM 140 CB VAL A 8 -7.606 -5.228 -7.668 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.485 -5.434 -6.661 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.649 -6.368 -8.674 1.00 55.23 C ATOM 0 H VAL A 8 -8.207 -3.266 -6.253 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.758 -5.061 -7.689 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.409 -4.304 -8.211 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.535 -5.527 -7.188 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.443 -4.581 -5.984 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.673 -6.342 -6.089 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.684 -6.448 -9.175 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.868 -7.302 -8.156 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.426 -6.172 -9.413 1.00 55.23 H new ATOM 152 N ALA A 9 -8.770 -6.165 -4.780 1.00 65.43 N ATOM 153 CA ALA A 9 -8.911 -7.244 -3.812 1.00 41.13 C ATOM 154 C ALA A 9 -10.362 -7.701 -3.706 1.00 25.11 C ATOM 155 O ALA A 9 -10.639 -8.835 -3.317 1.00 71.55 O ATOM 156 CB ALA A 9 -8.394 -6.804 -2.450 1.00 42.33 C ATOM 0 H ALA A 9 -8.350 -5.314 -4.405 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.315 -8.089 -4.159 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.506 -7.621 -1.737 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.341 -6.534 -2.530 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.964 -5.941 -2.106 1.00 42.33 H new ATOM 162 N GLY A 10 -11.285 -6.811 -4.055 1.00 61.41 N ATOM 163 CA GLY A 10 -12.697 -7.141 -3.992 1.00 25.11 C ATOM 164 C GLY A 10 -13.198 -7.791 -5.266 1.00 3.31 C ATOM 165 O GLY A 10 -14.182 -8.530 -5.250 1.00 52.42 O ATOM 0 H GLY A 10 -11.080 -5.866 -4.381 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.873 -7.813 -3.152 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.271 -6.234 -3.801 1.00 25.11 H new ATOM 169 N TYR A 11 -12.521 -7.515 -6.375 1.00 42.22 N ATOM 170 CA TYR A 11 -12.905 -8.073 -7.665 1.00 72.35 C ATOM 171 C TYR A 11 -12.770 -9.593 -7.663 1.00 14.31 C ATOM 172 O TYR A 11 -13.685 -10.310 -8.068 1.00 43.11 O ATOM 173 CB TYR A 11 -12.047 -7.476 -8.781 1.00 61.03 C ATOM 174 CG TYR A 11 -12.279 -8.112 -10.133 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.567 -8.305 -10.618 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.212 -8.520 -10.923 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.784 -8.888 -11.852 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.420 -9.102 -12.159 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.708 -9.284 -12.619 1.00 64.34 C ATOM 180 OH TYR A 11 -12.921 -9.862 -13.849 1.00 61.13 O ATOM 0 H TYR A 11 -11.702 -6.907 -6.406 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.950 -7.818 -7.844 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.251 -6.408 -8.852 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.995 -7.582 -8.515 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.412 -7.994 -10.021 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.203 -8.380 -10.565 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.791 -9.033 -12.214 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.579 -9.413 -12.761 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.059 -10.082 -14.261 1.00 61.13 H new ATOM 190 N ASP A 12 -11.621 -10.077 -7.204 1.00 65.02 N ATOM 191 CA ASP A 12 -11.364 -11.511 -7.146 1.00 75.54 C ATOM 192 C ASP A 12 -12.428 -12.220 -6.313 1.00 41.32 C ATOM 193 O ASP A 12 -12.722 -13.395 -6.536 1.00 63.40 O ATOM 194 CB ASP A 12 -9.977 -11.779 -6.559 1.00 50.20 C ATOM 195 CG ASP A 12 -9.414 -13.117 -6.994 1.00 64.33 C ATOM 196 OD1 ASP A 12 -8.978 -13.228 -8.160 1.00 0.04 O ATOM 197 OD2 ASP A 12 -9.407 -14.055 -6.169 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.853 -9.497 -6.867 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.402 -11.904 -8.162 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.296 -10.985 -6.865 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.034 -11.748 -5.471 1.00 50.20 H new ATOM 202 N ILE A 13 -12.998 -11.500 -5.354 1.00 22.04 N ATOM 203 CA ILE A 13 -14.029 -12.061 -4.488 1.00 12.43 C ATOM 204 C ILE A 13 -15.400 -11.992 -5.151 1.00 51.45 C ATOM 205 O ILE A 13 -16.246 -12.862 -4.941 1.00 22.14 O ATOM 206 CB ILE A 13 -14.087 -11.328 -3.134 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.687 -11.222 -2.526 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.031 -12.048 -2.182 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.040 -12.564 -2.261 1.00 32.12 C ATOM 0 H ILE A 13 -12.764 -10.527 -5.156 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.764 -13.104 -4.315 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.468 -10.320 -3.299 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.050 -10.647 -3.198 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.747 -10.666 -1.591 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.061 -11.518 -1.230 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.031 -12.076 -2.614 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.677 -13.066 -2.020 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.050 -12.412 -1.830 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.655 -13.133 -1.564 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.948 -13.115 -3.197 1.00 32.12 H new ATOM 221 N ALA A 14 -15.612 -10.954 -5.952 1.00 52.22 N ATOM 222 CA ALA A 14 -16.880 -10.774 -6.649 1.00 55.53 C ATOM 223 C ALA A 14 -17.004 -11.739 -7.823 1.00 42.14 C ATOM 224 O ALA A 14 -18.108 -12.090 -8.238 1.00 70.44 O ATOM 225 CB ALA A 14 -17.019 -9.337 -7.129 1.00 43.50 C ATOM 0 H ALA A 14 -14.923 -10.225 -6.135 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.685 -10.991 -5.947 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.970 -9.217 -7.648 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.985 -8.663 -6.273 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.202 -9.100 -7.810 1.00 43.50 H new ATOM 231 N SER A 15 -15.862 -12.165 -8.356 1.00 12.33 N ATOM 232 CA SER A 15 -15.843 -13.087 -9.486 1.00 20.03 C ATOM 233 C SER A 15 -16.613 -14.363 -9.159 1.00 21.21 C ATOM 234 O SER A 15 -17.472 -14.797 -9.928 1.00 23.43 O ATOM 235 CB SER A 15 -14.401 -13.431 -9.865 1.00 21.01 C ATOM 236 OG SER A 15 -13.774 -12.344 -10.524 1.00 30.13 O ATOM 0 H SER A 15 -14.939 -11.886 -8.023 1.00 12.33 H new ATOM 0 HA SER A 15 -16.327 -12.598 -10.331 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.838 -13.691 -8.968 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.391 -14.308 -10.513 1.00 21.01 H new ATOM 0 HG SER A 15 -13.635 -11.612 -9.888 1.00 30.13 H new