USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.568 (180deg=-0.568) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc=-0.00261 (180deg=-0.139) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.559 -3.557 -0.635 1.00 51.55 N ATOM 2 CA GLY A 1 -9.165 -3.989 0.693 1.00 24.34 C ATOM 3 C GLY A 1 -7.843 -4.732 0.693 1.00 34.34 C ATOM 4 O GLY A 1 -7.486 -5.376 1.680 1.00 25.01 O ATOM 0 H2 GLY A 1 -10.468 -3.055 -0.581 1.00 51.55 H new ATOM 0 HA2 GLY A 1 -9.090 -3.120 1.347 1.00 24.34 H new ATOM 0 HA3 GLY A 1 -9.940 -4.633 1.107 1.00 24.34 H new ATOM 8 N ILE A 2 -7.118 -4.646 -0.417 1.00 4.25 N ATOM 9 CA ILE A 2 -5.830 -5.317 -0.541 1.00 60.42 C ATOM 10 C ILE A 2 -4.680 -4.346 -0.299 1.00 3.51 C ATOM 11 O ILE A 2 -4.497 -3.384 -1.046 1.00 44.33 O ATOM 12 CB ILE A 2 -5.661 -5.960 -1.930 1.00 33.21 C ATOM 13 CG1 ILE A 2 -6.789 -6.960 -2.194 1.00 44.05 C ATOM 14 CG2 ILE A 2 -4.305 -6.641 -2.037 1.00 12.33 C ATOM 15 CD1 ILE A 2 -6.943 -7.327 -3.653 1.00 25.34 C ATOM 0 H ILE A 2 -7.400 -4.119 -1.243 1.00 4.25 H new ATOM 0 HA ILE A 2 -5.808 -6.100 0.217 1.00 60.42 H new ATOM 0 HB ILE A 2 -5.712 -5.176 -2.686 1.00 33.21 H new ATOM 0 HG12 ILE A 2 -6.602 -7.866 -1.618 1.00 44.05 H new ATOM 0 HG13 ILE A 2 -7.728 -6.540 -1.832 1.00 44.05 H new ATOM 0 HG21 ILE A 2 -4.201 -7.091 -3.024 1.00 12.33 H new ATOM 0 HG22 ILE A 2 -3.515 -5.905 -1.888 1.00 12.33 H new ATOM 0 HG23 ILE A 2 -4.226 -7.416 -1.275 1.00 12.33 H new ATOM 0 HD11 ILE A 2 -7.761 -8.039 -3.765 1.00 25.34 H new ATOM 0 HD12 ILE A 2 -7.161 -6.430 -4.233 1.00 25.34 H new ATOM 0 HD13 ILE A 2 -6.018 -7.777 -4.015 1.00 25.34 H new ATOM 27 N CYS A 3 -3.903 -4.606 0.748 1.00 25.14 N ATOM 28 CA CYS A 3 -2.768 -3.757 1.089 1.00 13.02 C ATOM 29 C CYS A 3 -1.471 -4.334 0.530 1.00 42.13 C ATOM 30 O CYS A 3 -1.091 -5.461 0.851 1.00 12.34 O ATOM 31 CB CYS A 3 -2.658 -3.601 2.607 1.00 31.13 C ATOM 32 SG CYS A 3 -3.653 -2.236 3.288 1.00 20.31 S ATOM 0 H CYS A 3 -4.039 -5.399 1.375 1.00 25.14 H new ATOM 0 HA CYS A 3 -2.932 -2.777 0.642 1.00 13.02 H new ATOM 0 HB2 CYS A 3 -2.967 -4.533 3.081 1.00 31.13 H new ATOM 0 HB3 CYS A 3 -1.612 -3.441 2.870 1.00 31.13 H new ATOM 37 N PHE A 4 -0.793 -3.553 -0.306 1.00 34.13 N ATOM 38 CA PHE A 4 0.461 -3.986 -0.910 1.00 44.55 C ATOM 39 C PHE A 4 1.620 -3.113 -0.439 1.00 45.22 C ATOM 40 O PHE A 4 1.432 -1.953 -0.075 1.00 22.34 O ATOM 41 CB PHE A 4 0.360 -3.940 -2.436 1.00 22.04 C ATOM 42 CG PHE A 4 0.246 -2.547 -2.987 1.00 40.41 C ATOM 43 CD1 PHE A 4 1.382 -1.797 -3.251 1.00 61.05 C ATOM 44 CD2 PHE A 4 -0.995 -1.987 -3.242 1.00 71.22 C ATOM 45 CE1 PHE A 4 1.281 -0.515 -3.757 1.00 73.14 C ATOM 46 CE2 PHE A 4 -1.103 -0.706 -3.749 1.00 45.11 C ATOM 47 CZ PHE A 4 0.037 0.031 -4.007 1.00 14.22 C ATOM 0 H PHE A 4 -1.092 -2.617 -0.580 1.00 34.13 H new ATOM 0 HA PHE A 4 0.651 -5.013 -0.597 1.00 44.55 H new ATOM 0 HB2 PHE A 4 1.239 -4.421 -2.865 1.00 22.04 H new ATOM 0 HB3 PHE A 4 -0.507 -4.520 -2.753 1.00 22.04 H new ATOM 0 HD1 PHE A 4 2.357 -2.220 -3.059 1.00 61.05 H new ATOM 0 HD2 PHE A 4 -1.889 -2.559 -3.042 1.00 71.22 H new ATOM 0 HE1 PHE A 4 2.174 0.059 -3.957 1.00 73.14 H new ATOM 0 HE2 PHE A 4 -2.077 -0.282 -3.943 1.00 45.11 H new ATOM 0 HZ PHE A 4 -0.044 1.032 -4.403 1.00 14.22 H new ATOM 57 N LYS A 5 2.822 -3.682 -0.448 1.00 31.55 N ATOM 58 CA LYS A 5 4.015 -2.957 -0.023 1.00 74.24 C ATOM 59 C LYS A 5 4.933 -2.678 -1.209 1.00 63.52 C ATOM 60 O LYS A 5 5.738 -3.524 -1.595 1.00 43.34 O ATOM 61 CB LYS A 5 4.768 -3.756 1.043 1.00 40.21 C ATOM 62 CG LYS A 5 4.909 -5.232 0.711 1.00 24.11 C ATOM 63 CD LYS A 5 6.080 -5.860 1.447 1.00 21.34 C ATOM 64 CE LYS A 5 5.795 -5.998 2.935 1.00 34.41 C ATOM 65 NZ LYS A 5 4.767 -7.041 3.207 1.00 34.33 N ATOM 0 H LYS A 5 2.996 -4.642 -0.745 1.00 31.55 H new ATOM 0 HA LYS A 5 3.700 -2.004 0.401 1.00 74.24 H new ATOM 0 HB2 LYS A 5 5.761 -3.325 1.174 1.00 40.21 H new ATOM 0 HB3 LYS A 5 4.248 -3.655 1.996 1.00 40.21 H new ATOM 0 HG2 LYS A 5 3.990 -5.755 0.975 1.00 24.11 H new ATOM 0 HG3 LYS A 5 5.047 -5.353 -0.364 1.00 24.11 H new ATOM 0 HD2 LYS A 5 6.293 -6.842 1.024 1.00 21.34 H new ATOM 0 HD3 LYS A 5 6.972 -5.250 1.301 1.00 21.34 H new ATOM 0 HE2 LYS A 5 6.716 -6.250 3.460 1.00 34.41 H new ATOM 0 HE3 LYS A 5 5.455 -5.041 3.330 1.00 34.41 H new ATOM 0 HZ1 LYS A 5 4.745 -7.250 4.226 1.00 34.33 H new ATOM 0 HZ2 LYS A 5 3.834 -6.696 2.904 1.00 34.33 H new ATOM 0 HZ3 LYS A 5 5.003 -7.907 2.681 1.00 34.33 H new ATOM 79 N ASP A 6 4.806 -1.485 -1.780 1.00 43.21 N ATOM 80 CA ASP A 6 5.627 -1.093 -2.920 1.00 62.14 C ATOM 81 C ASP A 6 7.111 -1.205 -2.585 1.00 14.43 C ATOM 82 O ASP A 6 7.514 -1.188 -1.422 1.00 73.51 O ATOM 83 CB ASP A 6 5.294 0.337 -3.347 1.00 1.25 C ATOM 84 CG ASP A 6 5.096 1.263 -2.164 1.00 11.13 C ATOM 85 OD1 ASP A 6 5.719 1.020 -1.109 1.00 12.34 O ATOM 86 OD2 ASP A 6 4.318 2.232 -2.291 1.00 14.31 O ATOM 0 H ASP A 6 4.143 -0.773 -1.473 1.00 43.21 H new ATOM 0 HA ASP A 6 5.407 -1.771 -3.745 1.00 62.14 H new ATOM 0 HB2 ASP A 6 6.097 0.722 -3.975 1.00 1.25 H new ATOM 0 HB3 ASP A 6 4.389 0.330 -3.955 1.00 1.25 H new ATOM 91 N PRO A 7 7.947 -1.324 -3.628 1.00 33.15 N ATOM 92 CA PRO A 7 9.399 -1.442 -3.470 1.00 40.31 C ATOM 93 C PRO A 7 10.036 -0.145 -2.982 1.00 32.32 C ATOM 94 O PRO A 7 11.190 -0.132 -2.554 1.00 1.13 O ATOM 95 CB PRO A 7 9.884 -1.776 -4.882 1.00 53.44 C ATOM 96 CG PRO A 7 8.838 -1.218 -5.784 1.00 53.34 C ATOM 97 CD PRO A 7 7.537 -1.352 -5.042 1.00 14.02 C ATOM 0 HA PRO A 7 9.668 -2.190 -2.724 1.00 40.31 H new ATOM 0 HB2 PRO A 7 10.858 -1.330 -5.082 1.00 53.44 H new ATOM 0 HB3 PRO A 7 9.992 -2.852 -5.019 1.00 53.44 H new ATOM 0 HG2 PRO A 7 9.045 -0.175 -6.023 1.00 53.34 H new ATOM 0 HG3 PRO A 7 8.807 -1.762 -6.728 1.00 53.34 H new ATOM 0 HD2 PRO A 7 6.854 -0.537 -5.279 1.00 14.02 H new ATOM 0 HD3 PRO A 7 7.025 -2.281 -5.294 1.00 14.02 H new ATOM 105 N PHE A 8 9.276 0.943 -3.049 1.00 62.34 N ATOM 106 CA PHE A 8 9.767 2.246 -2.613 1.00 51.42 C ATOM 107 C PHE A 8 9.782 2.340 -1.090 1.00 24.02 C ATOM 108 O PHE A 8 10.508 3.150 -0.515 1.00 41.44 O ATOM 109 CB PHE A 8 8.899 3.363 -3.196 1.00 51.13 C ATOM 110 CG PHE A 8 9.187 3.653 -4.642 1.00 31.50 C ATOM 111 CD1 PHE A 8 10.375 4.260 -5.016 1.00 41.20 C ATOM 112 CD2 PHE A 8 8.271 3.319 -5.625 1.00 33.35 C ATOM 113 CE1 PHE A 8 10.642 4.529 -6.345 1.00 31.41 C ATOM 114 CE2 PHE A 8 8.532 3.586 -6.956 1.00 54.00 C ATOM 115 CZ PHE A 8 9.720 4.190 -7.317 1.00 25.33 C ATOM 0 H PHE A 8 8.319 0.949 -3.401 1.00 62.34 H new ATOM 0 HA PHE A 8 10.788 2.362 -2.976 1.00 51.42 H new ATOM 0 HB2 PHE A 8 7.849 3.089 -3.091 1.00 51.13 H new ATOM 0 HB3 PHE A 8 9.051 4.272 -2.614 1.00 51.13 H new ATOM 0 HD1 PHE A 8 11.100 4.526 -4.261 1.00 41.20 H new ATOM 0 HD2 PHE A 8 7.341 2.844 -5.349 1.00 33.35 H new ATOM 0 HE1 PHE A 8 11.571 5.004 -6.624 1.00 31.41 H new ATOM 0 HE2 PHE A 8 7.808 3.323 -7.712 1.00 54.00 H new ATOM 0 HZ PHE A 8 9.928 4.397 -8.356 1.00 25.33 H new ATOM 125 N GLY A 9 8.974 1.507 -0.443 1.00 32.12 N ATOM 126 CA GLY A 9 8.908 1.512 1.007 1.00 34.13 C ATOM 127 C GLY A 9 7.830 2.438 1.535 1.00 35.25 C ATOM 128 O GLY A 9 7.872 2.855 2.692 1.00 61.12 O ATOM 0 H GLY A 9 8.363 0.828 -0.897 1.00 32.12 H new ATOM 0 HA2 GLY A 9 8.719 0.499 1.363 1.00 34.13 H new ATOM 0 HA3 GLY A 9 9.874 1.816 1.411 1.00 34.13 H new ATOM 132 N SER A 10 6.861 2.761 0.683 1.00 63.52 N ATOM 133 CA SER A 10 5.770 3.648 1.069 1.00 24.34 C ATOM 134 C SER A 10 4.526 2.848 1.445 1.00 2.04 C ATOM 135 O SER A 10 4.314 1.739 0.952 1.00 23.32 O ATOM 136 CB SER A 10 5.443 4.615 -0.071 1.00 25.31 C ATOM 137 OG SER A 10 6.604 5.298 -0.510 1.00 65.03 O ATOM 0 H SER A 10 6.810 2.422 -0.278 1.00 63.52 H new ATOM 0 HA SER A 10 6.090 4.219 1.940 1.00 24.34 H new ATOM 0 HB2 SER A 10 5.004 4.065 -0.904 1.00 25.31 H new ATOM 0 HB3 SER A 10 4.697 5.337 0.263 1.00 25.31 H new ATOM 0 HG SER A 10 6.368 5.908 -1.240 1.00 65.03 H new ATOM 143 N THR A 11 3.706 3.418 2.322 1.00 74.04 N ATOM 144 CA THR A 11 2.484 2.759 2.766 1.00 24.03 C ATOM 145 C THR A 11 1.304 3.133 1.877 1.00 21.14 C ATOM 146 O THR A 11 0.862 4.282 1.866 1.00 23.44 O ATOM 147 CB THR A 11 2.148 3.121 4.225 1.00 62.10 C ATOM 148 OG1 THR A 11 3.346 3.151 5.011 1.00 52.20 O ATOM 149 CG2 THR A 11 1.170 2.119 4.820 1.00 65.21 C ATOM 0 H THR A 11 3.866 4.335 2.739 1.00 74.04 H new ATOM 0 HA THR A 11 2.661 1.686 2.698 1.00 24.03 H new ATOM 0 HB THR A 11 1.683 4.107 4.234 1.00 62.10 H new ATOM 0 HG1 THR A 11 3.124 3.384 5.937 1.00 52.20 H new ATOM 0 HG21 THR A 11 0.948 2.395 5.851 1.00 65.21 H new ATOM 0 HG22 THR A 11 0.249 2.120 4.237 1.00 65.21 H new ATOM 0 HG23 THR A 11 1.612 1.123 4.799 1.00 65.21 H new ATOM 157 N LEU A 12 0.796 2.156 1.134 1.00 14.11 N ATOM 158 CA LEU A 12 -0.335 2.383 0.241 1.00 71.02 C ATOM 159 C LEU A 12 -1.337 1.236 0.329 1.00 65.42 C ATOM 160 O LEU A 12 -0.960 0.082 0.535 1.00 31.15 O ATOM 161 CB LEU A 12 0.151 2.540 -1.201 1.00 44.13 C ATOM 162 CG LEU A 12 0.594 3.945 -1.610 1.00 12.42 C ATOM 163 CD1 LEU A 12 1.554 3.880 -2.789 1.00 35.12 C ATOM 164 CD2 LEU A 12 -0.612 4.808 -1.949 1.00 73.24 C ATOM 0 H LEU A 12 1.149 1.199 1.132 1.00 14.11 H new ATOM 0 HA LEU A 12 -0.833 3.301 0.552 1.00 71.02 H new ATOM 0 HB2 LEU A 12 0.986 1.857 -1.358 1.00 44.13 H new ATOM 0 HB3 LEU A 12 -0.650 2.224 -1.870 1.00 44.13 H new ATOM 0 HG LEU A 12 1.115 4.400 -0.768 1.00 12.42 H new ATOM 0 HD11 LEU A 12 1.859 4.889 -3.066 1.00 35.12 H new ATOM 0 HD12 LEU A 12 2.433 3.299 -2.511 1.00 35.12 H new ATOM 0 HD13 LEU A 12 1.059 3.405 -3.636 1.00 35.12 H new ATOM 0 HD21 LEU A 12 -0.277 5.804 -2.238 1.00 73.24 H new ATOM 0 HD22 LEU A 12 -1.162 4.357 -2.775 1.00 73.24 H new ATOM 0 HD23 LEU A 12 -1.263 4.882 -1.078 1.00 73.24 H new ATOM 176 N CYS A 13 -2.616 1.562 0.172 1.00 74.22 N ATOM 177 CA CYS A 13 -3.673 0.559 0.232 1.00 25.31 C ATOM 178 C CYS A 13 -4.721 0.808 -0.849 1.00 10.41 C ATOM 179 O CYS A 13 -4.892 1.934 -1.314 1.00 20.42 O ATOM 180 CB CYS A 13 -4.336 0.570 1.611 1.00 51.14 C ATOM 181 SG CYS A 13 -3.395 -0.313 2.896 1.00 3.22 S ATOM 0 H CYS A 13 -2.945 2.512 0.002 1.00 74.22 H new ATOM 0 HA CYS A 13 -3.223 -0.419 0.059 1.00 25.31 H new ATOM 0 HB2 CYS A 13 -4.478 1.604 1.926 1.00 51.14 H new ATOM 0 HB3 CYS A 13 -5.327 0.123 1.529 1.00 51.14 H new ATOM 186 N ALA A 14 -5.417 -0.253 -1.245 1.00 65.40 N ATOM 187 CA ALA A 14 -6.448 -0.150 -2.270 1.00 70.41 C ATOM 188 C ALA A 14 -7.835 -0.038 -1.644 1.00 51.41 C ATOM 189 O ALA A 14 -8.048 -0.387 -0.482 1.00 31.14 O ATOM 190 CB ALA A 14 -6.384 -1.347 -3.205 1.00 50.43 C ATOM 0 H ALA A 14 -5.285 -1.193 -0.872 1.00 65.40 H new ATOM 0 HA ALA A 14 -6.264 0.757 -2.846 1.00 70.41 H new ATOM 0 HB1 ALA A 14 -7.160 -1.257 -3.965 1.00 50.43 H new ATOM 0 HB2 ALA A 14 -5.407 -1.381 -3.686 1.00 50.43 H new ATOM 0 HB3 ALA A 14 -6.540 -2.263 -2.635 1.00 50.43 H new ATOM 196 N PRO A 15 -8.801 0.459 -2.431 1.00 64.53 N ATOM 197 CA PRO A 15 -10.184 0.628 -1.974 1.00 43.12 C ATOM 198 C PRO A 15 -10.896 -0.706 -1.776 1.00 30.11 C ATOM 199 O PRO A 15 -11.777 -0.830 -0.925 1.00 62.11 O ATOM 200 CB PRO A 15 -10.838 1.420 -3.109 1.00 64.10 C ATOM 201 CG PRO A 15 -10.026 1.094 -4.314 1.00 14.12 C ATOM 202 CD PRO A 15 -8.618 0.895 -3.825 1.00 75.55 C ATOM 0 HA PRO A 15 -10.235 1.124 -1.005 1.00 43.12 H new ATOM 0 HB2 PRO A 15 -11.880 1.131 -3.244 1.00 64.10 H new ATOM 0 HB3 PRO A 15 -10.828 2.490 -2.902 1.00 64.10 H new ATOM 0 HG2 PRO A 15 -10.399 0.195 -4.804 1.00 14.12 H new ATOM 0 HG3 PRO A 15 -10.074 1.900 -5.046 1.00 14.12 H new ATOM 0 HD2 PRO A 15 -8.090 0.146 -4.415 1.00 75.55 H new ATOM 0 HD3 PRO A 15 -8.037 1.816 -3.885 1.00 75.55 H new ATOM 210 N ASP A 16 -10.509 -1.701 -2.567 1.00 23.44 N ATOM 211 CA ASP A 16 -11.110 -3.026 -2.477 1.00 54.40 C ATOM 212 C ASP A 16 -10.828 -3.661 -1.119 1.00 25.11 C ATOM 213 O ASP A 16 -11.562 -4.541 -0.669 1.00 44.01 O ATOM 214 CB ASP A 16 -10.580 -3.926 -3.594 1.00 10.31 C ATOM 215 CG ASP A 16 -9.077 -3.818 -3.761 1.00 44.44 C ATOM 216 OD1 ASP A 16 -8.345 -4.423 -2.950 1.00 4.23 O ATOM 217 OD2 ASP A 16 -8.634 -3.129 -4.703 1.00 42.45 O ATOM 0 H ASP A 16 -9.782 -1.615 -3.277 1.00 23.44 H new ATOM 0 HA ASP A 16 -12.189 -2.916 -2.589 1.00 54.40 H new ATOM 0 HB2 ASP A 16 -10.845 -4.961 -3.379 1.00 10.31 H new ATOM 0 HB3 ASP A 16 -11.067 -3.660 -4.532 1.00 10.31 H new TER 222 ASP A 16