USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 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= -0.103 (180deg=-0.103) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.117 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.800 -3.293 -0.169 1.00 51.33 N ATOM 2 CA GLY A 1 -9.279 -3.960 1.011 1.00 71.11 C ATOM 3 C GLY A 1 -7.991 -4.709 0.733 1.00 74.23 C ATOM 4 O GLY A 1 -7.591 -5.578 1.509 1.00 14.32 O ATOM 0 H2 GLY A 1 -10.681 -2.796 0.074 1.00 51.33 H new ATOM 0 HA2 GLY A 1 -9.105 -3.222 1.794 1.00 71.11 H new ATOM 0 HA3 GLY A 1 -10.026 -4.657 1.390 1.00 71.11 H new ATOM 8 N ILE A 2 -7.342 -4.374 -0.377 1.00 5.31 N ATOM 9 CA ILE A 2 -6.092 -5.022 -0.754 1.00 4.20 C ATOM 10 C ILE A 2 -4.891 -4.164 -0.374 1.00 22.04 C ATOM 11 O ILE A 2 -4.671 -3.096 -0.946 1.00 32.14 O ATOM 12 CB ILE A 2 -6.043 -5.313 -2.266 1.00 2.11 C ATOM 13 CG1 ILE A 2 -7.228 -6.189 -2.678 1.00 44.32 C ATOM 14 CG2 ILE A 2 -4.728 -5.984 -2.634 1.00 3.41 C ATOM 15 CD1 ILE A 2 -7.293 -7.505 -1.935 1.00 41.20 C ATOM 0 H ILE A 2 -7.661 -3.658 -1.030 1.00 5.31 H new ATOM 0 HA ILE A 2 -6.048 -5.965 -0.209 1.00 4.20 H new ATOM 0 HB ILE A 2 -6.110 -4.368 -2.805 1.00 2.11 H new ATOM 0 HG12 ILE A 2 -8.153 -5.638 -2.507 1.00 44.32 H new ATOM 0 HG13 ILE A 2 -7.168 -6.388 -3.748 1.00 44.32 H new ATOM 0 HG21 ILE A 2 -4.709 -6.183 -3.705 1.00 3.41 H new ATOM 0 HG22 ILE A 2 -3.899 -5.327 -2.372 1.00 3.41 H new ATOM 0 HG23 ILE A 2 -4.634 -6.923 -2.089 1.00 3.41 H new ATOM 0 HD11 ILE A 2 -8.157 -8.074 -2.278 1.00 41.20 H new ATOM 0 HD12 ILE A 2 -6.384 -8.076 -2.126 1.00 41.20 H new ATOM 0 HD13 ILE A 2 -7.385 -7.315 -0.866 1.00 41.20 H new ATOM 27 N CYS A 3 -4.114 -4.637 0.594 1.00 52.04 N ATOM 28 CA CYS A 3 -2.934 -3.915 1.051 1.00 43.12 C ATOM 29 C CYS A 3 -1.662 -4.531 0.476 1.00 0.33 C ATOM 30 O CYS A 3 -1.472 -5.747 0.521 1.00 64.32 O ATOM 31 CB CYS A 3 -2.868 -3.918 2.580 1.00 51.42 C ATOM 32 SG CYS A 3 -3.714 -2.508 3.364 1.00 35.11 S ATOM 0 H CYS A 3 -4.281 -5.519 1.078 1.00 52.04 H new ATOM 0 HA CYS A 3 -3.010 -2.886 0.699 1.00 43.12 H new ATOM 0 HB2 CYS A 3 -3.309 -4.844 2.950 1.00 51.42 H new ATOM 0 HB3 CYS A 3 -1.822 -3.917 2.888 1.00 51.42 H new ATOM 37 N PHE A 4 -0.793 -3.684 -0.066 1.00 33.34 N ATOM 38 CA PHE A 4 0.461 -4.144 -0.652 1.00 23.31 C ATOM 39 C PHE A 4 1.576 -3.131 -0.415 1.00 22.21 C ATOM 40 O PHE A 4 1.362 -1.921 -0.500 1.00 74.01 O ATOM 41 CB PHE A 4 0.288 -4.387 -2.152 1.00 21.33 C ATOM 42 CG PHE A 4 -0.366 -3.243 -2.874 1.00 25.33 C ATOM 43 CD1 PHE A 4 0.365 -2.118 -3.222 1.00 50.23 C ATOM 44 CD2 PHE A 4 -1.711 -3.291 -3.203 1.00 11.52 C ATOM 45 CE1 PHE A 4 -0.232 -1.064 -3.887 1.00 63.42 C ATOM 46 CE2 PHE A 4 -2.314 -2.240 -3.867 1.00 11.44 C ATOM 47 CZ PHE A 4 -1.574 -1.124 -4.209 1.00 41.44 C ATOM 0 H PHE A 4 -0.934 -2.675 -0.112 1.00 33.34 H new ATOM 0 HA PHE A 4 0.737 -5.081 -0.168 1.00 23.31 H new ATOM 0 HB2 PHE A 4 1.265 -4.575 -2.596 1.00 21.33 H new ATOM 0 HB3 PHE A 4 -0.308 -5.288 -2.300 1.00 21.33 H new ATOM 0 HD1 PHE A 4 1.414 -2.065 -2.970 1.00 50.23 H new ATOM 0 HD2 PHE A 4 -2.295 -4.160 -2.937 1.00 11.52 H new ATOM 0 HE1 PHE A 4 0.350 -0.194 -4.155 1.00 63.42 H new ATOM 0 HE2 PHE A 4 -3.363 -2.291 -4.119 1.00 11.44 H new ATOM 0 HZ PHE A 4 -2.044 -0.301 -4.727 1.00 41.44 H new ATOM 57 N LYS A 5 2.769 -3.633 -0.115 1.00 23.31 N ATOM 58 CA LYS A 5 3.921 -2.773 0.136 1.00 13.24 C ATOM 59 C LYS A 5 4.659 -2.463 -1.163 1.00 24.21 C ATOM 60 O LYS A 5 5.074 -3.369 -1.885 1.00 30.21 O ATOM 61 CB LYS A 5 4.874 -3.440 1.130 1.00 71.00 C ATOM 62 CG LYS A 5 4.419 -3.332 2.575 1.00 21.35 C ATOM 63 CD LYS A 5 5.509 -2.752 3.461 1.00 11.34 C ATOM 64 CE LYS A 5 6.265 -3.845 4.200 1.00 62.11 C ATOM 65 NZ LYS A 5 7.184 -3.285 5.230 1.00 31.10 N ATOM 0 H LYS A 5 2.964 -4.631 -0.040 1.00 23.31 H new ATOM 0 HA LYS A 5 3.560 -1.837 0.562 1.00 13.24 H new ATOM 0 HB2 LYS A 5 4.979 -4.493 0.869 1.00 71.00 H new ATOM 0 HB3 LYS A 5 5.861 -2.987 1.034 1.00 71.00 H new ATOM 0 HG2 LYS A 5 3.530 -2.704 2.632 1.00 21.35 H new ATOM 0 HG3 LYS A 5 4.136 -4.318 2.943 1.00 21.35 H new ATOM 0 HD2 LYS A 5 6.205 -2.174 2.853 1.00 11.34 H new ATOM 0 HD3 LYS A 5 5.067 -2.063 4.181 1.00 11.34 H new ATOM 0 HE2 LYS A 5 5.554 -4.520 4.676 1.00 62.11 H new ATOM 0 HE3 LYS A 5 6.837 -4.437 3.486 1.00 62.11 H new ATOM 0 HZ1 LYS A 5 7.681 -4.062 5.711 1.00 31.10 H new ATOM 0 HZ2 LYS A 5 7.879 -2.661 4.773 1.00 31.10 H new ATOM 0 HZ3 LYS A 5 6.635 -2.741 5.926 1.00 31.10 H new ATOM 79 N ASP A 6 4.820 -1.176 -1.452 1.00 44.32 N ATOM 80 CA ASP A 6 5.512 -0.746 -2.663 1.00 62.50 C ATOM 81 C ASP A 6 7.014 -0.981 -2.543 1.00 43.44 C ATOM 82 O ASP A 6 7.558 -1.136 -1.450 1.00 61.12 O ATOM 83 CB ASP A 6 5.235 0.735 -2.934 1.00 53.51 C ATOM 84 CG ASP A 6 4.015 0.945 -3.808 1.00 51.34 C ATOM 85 OD1 ASP A 6 3.121 0.072 -3.799 1.00 24.41 O ATOM 86 OD2 ASP A 6 3.954 1.979 -4.503 1.00 22.45 O ATOM 0 H ASP A 6 4.482 -0.413 -0.866 1.00 44.32 H new ATOM 0 HA ASP A 6 5.136 -1.338 -3.497 1.00 62.50 H new ATOM 0 HB2 ASP A 6 5.093 1.254 -1.986 1.00 53.51 H new ATOM 0 HB3 ASP A 6 6.105 1.182 -3.416 1.00 53.51 H new ATOM 91 N PRO A 7 7.702 -1.012 -3.695 1.00 71.32 N ATOM 92 CA PRO A 7 9.151 -1.229 -3.745 1.00 13.14 C ATOM 93 C PRO A 7 9.935 -0.044 -3.195 1.00 23.04 C ATOM 94 O PRO A 7 11.126 -0.154 -2.907 1.00 0.44 O ATOM 95 CB PRO A 7 9.430 -1.407 -5.239 1.00 15.44 C ATOM 96 CG PRO A 7 8.323 -0.681 -5.922 1.00 72.40 C ATOM 97 CD PRO A 7 7.118 -0.836 -5.034 1.00 32.23 C ATOM 0 HA PRO A 7 9.457 -2.079 -3.135 1.00 13.14 H new ATOM 0 HB2 PRO A 7 10.401 -0.994 -5.512 1.00 15.44 H new ATOM 0 HB3 PRO A 7 9.442 -2.461 -5.516 1.00 15.44 H new ATOM 0 HG2 PRO A 7 8.573 0.371 -6.061 1.00 72.40 H new ATOM 0 HG3 PRO A 7 8.135 -1.097 -6.912 1.00 72.40 H new ATOM 0 HD2 PRO A 7 6.471 0.040 -5.078 1.00 32.23 H new ATOM 0 HD3 PRO A 7 6.513 -1.695 -5.324 1.00 32.23 H new ATOM 105 N PHE A 8 9.259 1.092 -3.050 1.00 74.21 N ATOM 106 CA PHE A 8 9.892 2.299 -2.534 1.00 42.33 C ATOM 107 C PHE A 8 9.905 2.297 -1.008 1.00 73.05 C ATOM 108 O PHE A 8 10.715 2.978 -0.382 1.00 23.13 O ATOM 109 CB PHE A 8 9.164 3.543 -3.047 1.00 73.12 C ATOM 110 CG PHE A 8 9.250 3.715 -4.536 1.00 34.55 C ATOM 111 CD1 PHE A 8 10.374 4.277 -5.119 1.00 40.23 C ATOM 112 CD2 PHE A 8 8.205 3.315 -5.355 1.00 13.23 C ATOM 113 CE1 PHE A 8 10.456 4.438 -6.489 1.00 32.41 C ATOM 114 CE2 PHE A 8 8.281 3.473 -6.727 1.00 72.15 C ATOM 115 CZ PHE A 8 9.408 4.034 -7.294 1.00 64.15 C ATOM 0 H PHE A 8 8.272 1.201 -3.283 1.00 74.21 H new ATOM 0 HA PHE A 8 10.922 2.318 -2.889 1.00 42.33 H new ATOM 0 HB2 PHE A 8 8.115 3.487 -2.756 1.00 73.12 H new ATOM 0 HB3 PHE A 8 9.583 4.425 -2.562 1.00 73.12 H new ATOM 0 HD1 PHE A 8 11.197 4.593 -4.495 1.00 40.23 H new ATOM 0 HD2 PHE A 8 7.322 2.875 -4.917 1.00 13.23 H new ATOM 0 HE1 PHE A 8 11.338 4.879 -6.930 1.00 32.41 H new ATOM 0 HE2 PHE A 8 7.460 3.158 -7.354 1.00 72.15 H new ATOM 0 HZ PHE A 8 9.470 4.157 -8.365 1.00 64.15 H new ATOM 125 N GLY A 9 8.999 1.525 -0.415 1.00 20.22 N ATOM 126 CA GLY A 9 8.922 1.448 1.032 1.00 41.00 C ATOM 127 C GLY A 9 7.683 2.125 1.582 1.00 61.44 C ATOM 128 O GLY A 9 7.255 1.838 2.701 1.00 41.45 O ATOM 0 H GLY A 9 8.317 0.952 -0.911 1.00 20.22 H new ATOM 0 HA2 GLY A 9 8.927 0.402 1.338 1.00 41.00 H new ATOM 0 HA3 GLY A 9 9.808 1.911 1.465 1.00 41.00 H new ATOM 132 N SER A 10 7.104 3.027 0.797 1.00 53.11 N ATOM 133 CA SER A 10 5.908 3.751 1.215 1.00 4.14 C ATOM 134 C SER A 10 4.757 2.787 1.484 1.00 21.25 C ATOM 135 O SER A 10 4.757 1.652 1.010 1.00 51.24 O ATOM 136 CB SER A 10 5.501 4.766 0.146 1.00 11.42 C ATOM 137 OG SER A 10 4.091 4.830 0.014 1.00 44.21 O ATOM 0 H SER A 10 7.443 3.275 -0.133 1.00 53.11 H new ATOM 0 HA SER A 10 6.138 4.281 2.139 1.00 4.14 H new ATOM 0 HB2 SER A 10 5.890 5.750 0.408 1.00 11.42 H new ATOM 0 HB3 SER A 10 5.947 4.491 -0.810 1.00 11.42 H new ATOM 0 HG SER A 10 3.856 5.487 -0.674 1.00 44.21 H new ATOM 143 N THR A 11 3.773 3.251 2.250 1.00 43.33 N ATOM 144 CA THR A 11 2.615 2.431 2.584 1.00 24.20 C ATOM 145 C THR A 11 1.398 2.837 1.759 1.00 2.31 C ATOM 146 O THR A 11 0.862 3.933 1.923 1.00 70.41 O ATOM 147 CB THR A 11 2.265 2.538 4.081 1.00 54.41 C ATOM 148 OG1 THR A 11 3.463 2.603 4.861 1.00 2.53 O ATOM 149 CG2 THR A 11 1.428 1.348 4.526 1.00 51.22 C ATOM 0 H THR A 11 3.756 4.189 2.650 1.00 43.33 H new ATOM 0 HA THR A 11 2.880 1.399 2.353 1.00 24.20 H new ATOM 0 HB THR A 11 1.685 3.448 4.232 1.00 54.41 H new ATOM 0 HG1 THR A 11 3.232 2.673 5.811 1.00 2.53 H new ATOM 0 HG21 THR A 11 1.193 1.445 5.586 1.00 51.22 H new ATOM 0 HG22 THR A 11 0.503 1.318 3.950 1.00 51.22 H new ATOM 0 HG23 THR A 11 1.988 0.427 4.361 1.00 51.22 H new ATOM 157 N LEU A 12 0.969 1.946 0.872 1.00 75.53 N ATOM 158 CA LEU A 12 -0.187 2.211 0.022 1.00 12.20 C ATOM 159 C LEU A 12 -1.177 1.051 0.071 1.00 5.43 C ATOM 160 O LEU A 12 -0.784 -0.110 0.188 1.00 71.54 O ATOM 161 CB LEU A 12 0.262 2.452 -1.421 1.00 42.13 C ATOM 162 CG LEU A 12 0.721 3.872 -1.753 1.00 41.22 C ATOM 163 CD1 LEU A 12 1.712 3.858 -2.906 1.00 54.33 C ATOM 164 CD2 LEU A 12 -0.473 4.755 -2.085 1.00 72.13 C ATOM 0 H LEU A 12 1.403 1.035 0.723 1.00 75.53 H new ATOM 0 HA LEU A 12 -0.685 3.105 0.396 1.00 12.20 H new ATOM 0 HB2 LEU A 12 1.079 1.766 -1.646 1.00 42.13 H new ATOM 0 HB3 LEU A 12 -0.563 2.194 -2.085 1.00 42.13 H new ATOM 0 HG LEU A 12 1.221 4.285 -0.877 1.00 41.22 H new ATOM 0 HD11 LEU A 12 2.027 4.878 -3.127 1.00 54.33 H new ATOM 0 HD12 LEU A 12 2.582 3.261 -2.631 1.00 54.33 H new ATOM 0 HD13 LEU A 12 1.239 3.425 -3.787 1.00 54.33 H new ATOM 0 HD21 LEU A 12 -0.127 5.762 -2.319 1.00 72.13 H new ATOM 0 HD22 LEU A 12 -1.001 4.344 -2.945 1.00 72.13 H new ATOM 0 HD23 LEU A 12 -1.147 4.792 -1.229 1.00 72.13 H new ATOM 176 N CYS A 13 -2.463 1.373 -0.021 1.00 1.03 N ATOM 177 CA CYS A 13 -3.510 0.360 0.011 1.00 43.23 C ATOM 178 C CYS A 13 -4.549 0.617 -1.075 1.00 12.35 C ATOM 179 O CYS A 13 -4.601 1.700 -1.656 1.00 1.55 O ATOM 180 CB CYS A 13 -4.187 0.339 1.384 1.00 2.44 C ATOM 181 SG CYS A 13 -3.257 -0.575 2.657 1.00 31.22 S ATOM 0 H CYS A 13 -2.805 2.329 -0.118 1.00 1.03 H new ATOM 0 HA CYS A 13 -3.048 -0.610 -0.175 1.00 43.23 H new ATOM 0 HB2 CYS A 13 -4.332 1.365 1.722 1.00 2.44 H new ATOM 0 HB3 CYS A 13 -5.177 -0.106 1.283 1.00 2.44 H new ATOM 186 N ALA A 14 -5.376 -0.389 -1.345 1.00 31.43 N ATOM 187 CA ALA A 14 -6.415 -0.271 -2.360 1.00 10.14 C ATOM 188 C ALA A 14 -7.789 -0.093 -1.722 1.00 24.23 C ATOM 189 O ALA A 14 -8.001 -0.408 -0.552 1.00 55.23 O ATOM 190 CB ALA A 14 -6.407 -1.493 -3.267 1.00 53.20 C ATOM 0 H ALA A 14 -5.346 -1.294 -0.875 1.00 31.43 H new ATOM 0 HA ALA A 14 -6.204 0.615 -2.959 1.00 10.14 H new ATOM 0 HB1 ALA A 14 -7.188 -1.392 -4.021 1.00 53.20 H new ATOM 0 HB2 ALA A 14 -5.437 -1.575 -3.758 1.00 53.20 H new ATOM 0 HB3 ALA A 14 -6.590 -2.388 -2.673 1.00 53.20 H new ATOM 196 N PRO A 15 -8.744 0.428 -2.507 1.00 12.42 N ATOM 197 CA PRO A 15 -10.113 0.660 -2.040 1.00 71.44 C ATOM 198 C PRO A 15 -10.875 -0.640 -1.807 1.00 30.22 C ATOM 199 O PRO A 15 -11.875 -0.665 -1.088 1.00 32.21 O ATOM 200 CB PRO A 15 -10.749 1.456 -3.183 1.00 51.34 C ATOM 201 CG PRO A 15 -9.965 1.073 -4.390 1.00 14.44 C ATOM 202 CD PRO A 15 -8.560 0.828 -3.913 1.00 60.42 C ATOM 0 HA PRO A 15 -10.133 1.176 -1.080 1.00 71.44 H new ATOM 0 HB2 PRO A 15 -11.804 1.207 -3.300 1.00 51.34 H new ATOM 0 HB3 PRO A 15 -10.693 2.529 -2.998 1.00 51.34 H new ATOM 0 HG2 PRO A 15 -10.380 0.180 -4.857 1.00 14.44 H new ATOM 0 HG3 PRO A 15 -9.990 1.865 -5.139 1.00 14.44 H new ATOM 0 HD2 PRO A 15 -8.069 0.046 -4.493 1.00 60.42 H new ATOM 0 HD3 PRO A 15 -7.944 1.723 -3.999 1.00 60.42 H new ATOM 210 N ASP A 16 -10.397 -1.717 -2.418 1.00 41.45 N ATOM 211 CA ASP A 16 -11.032 -3.023 -2.276 1.00 35.44 C ATOM 212 C ASP A 16 -10.259 -3.900 -1.296 1.00 12.24 C ATOM 213 O ASP A 16 -10.432 -5.120 -1.270 1.00 32.52 O ATOM 214 CB ASP A 16 -11.129 -3.718 -3.636 1.00 61.43 C ATOM 215 CG ASP A 16 -9.832 -3.643 -4.417 1.00 4.31 C ATOM 216 OD1 ASP A 16 -9.546 -2.572 -4.990 1.00 14.23 O ATOM 217 OD2 ASP A 16 -9.103 -4.657 -4.455 1.00 21.02 O ATOM 0 H ASP A 16 -9.571 -1.713 -3.017 1.00 41.45 H new ATOM 0 HA ASP A 16 -12.037 -2.870 -1.883 1.00 35.44 H new ATOM 0 HB2 ASP A 16 -11.401 -4.763 -3.488 1.00 61.43 H new ATOM 0 HB3 ASP A 16 -11.928 -3.260 -4.219 1.00 61.43 H new