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= -0.0764 (180deg=-0.0764) USER MOD Single : A 5 LYS NZ :NH3+ 138:sc= 0.514 (180deg=0.0049) 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 -9.632 -3.366 0.082 1.00 12.52 N ATOM 2 CA GLY A 1 -8.932 -4.215 1.029 1.00 34.40 C ATOM 3 C GLY A 1 -7.592 -4.688 0.503 1.00 54.35 C ATOM 4 O GLY A 1 -6.732 -5.116 1.274 1.00 35.25 O ATOM 0 H2 GLY A 1 -10.542 -3.069 0.489 1.00 12.52 H new ATOM 0 HA2 GLY A 1 -8.781 -3.668 1.960 1.00 34.40 H new ATOM 0 HA3 GLY A 1 -9.552 -5.080 1.264 1.00 34.40 H new ATOM 8 N ILE A 2 -7.414 -4.615 -0.811 1.00 31.33 N ATOM 9 CA ILE A 2 -6.169 -5.040 -1.438 1.00 34.33 C ATOM 10 C ILE A 2 -5.007 -4.149 -1.013 1.00 32.00 C ATOM 11 O ILE A 2 -4.980 -2.956 -1.319 1.00 74.40 O ATOM 12 CB ILE A 2 -6.278 -5.024 -2.975 1.00 50.11 C ATOM 13 CG1 ILE A 2 -7.498 -5.828 -3.430 1.00 65.43 C ATOM 14 CG2 ILE A 2 -5.007 -5.579 -3.602 1.00 73.44 C ATOM 15 CD1 ILE A 2 -7.694 -5.832 -4.930 1.00 22.31 C ATOM 0 H ILE A 2 -8.116 -4.265 -1.463 1.00 31.33 H new ATOM 0 HA ILE A 2 -5.981 -6.061 -1.106 1.00 34.33 H new ATOM 0 HB ILE A 2 -6.402 -3.993 -3.305 1.00 50.11 H new ATOM 0 HG12 ILE A 2 -7.396 -6.856 -3.082 1.00 65.43 H new ATOM 0 HG13 ILE A 2 -8.390 -5.419 -2.956 1.00 65.43 H new ATOM 0 HG21 ILE A 2 -5.099 -5.561 -4.688 1.00 73.44 H new ATOM 0 HG22 ILE A 2 -4.156 -4.969 -3.300 1.00 73.44 H new ATOM 0 HG23 ILE A 2 -4.854 -6.605 -3.268 1.00 73.44 H new ATOM 0 HD11 ILE A 2 -8.577 -6.421 -5.180 1.00 22.31 H new ATOM 0 HD12 ILE A 2 -7.828 -4.809 -5.282 1.00 22.31 H new ATOM 0 HD13 ILE A 2 -6.818 -6.269 -5.410 1.00 22.31 H new ATOM 27 N CYS A 3 -4.046 -4.736 -0.307 1.00 74.30 N ATOM 28 CA CYS A 3 -2.880 -3.996 0.160 1.00 54.44 C ATOM 29 C CYS A 3 -1.590 -4.710 -0.235 1.00 54.50 C ATOM 30 O CYS A 3 -1.496 -5.935 -0.156 1.00 12.33 O ATOM 31 CB CYS A 3 -2.934 -3.823 1.679 1.00 35.25 C ATOM 32 SG CYS A 3 -3.893 -2.373 2.227 1.00 12.04 S ATOM 0 H CYS A 3 -4.052 -5.722 -0.046 1.00 74.30 H new ATOM 0 HA CYS A 3 -2.891 -3.013 -0.312 1.00 54.44 H new ATOM 0 HB2 CYS A 3 -3.367 -4.720 2.121 1.00 35.25 H new ATOM 0 HB3 CYS A 3 -1.917 -3.738 2.061 1.00 35.25 H new ATOM 37 N PHE A 4 -0.597 -3.934 -0.660 1.00 73.05 N ATOM 38 CA PHE A 4 0.687 -4.492 -1.068 1.00 2.10 C ATOM 39 C PHE A 4 1.827 -3.539 -0.722 1.00 53.41 C ATOM 40 O PHE A 4 1.716 -2.326 -0.902 1.00 74.13 O ATOM 41 CB PHE A 4 0.687 -4.780 -2.571 1.00 53.24 C ATOM 42 CG PHE A 4 0.537 -3.550 -3.418 1.00 33.31 C ATOM 43 CD1 PHE A 4 -0.719 -3.093 -3.784 1.00 45.21 C ATOM 44 CD2 PHE A 4 1.652 -2.849 -3.849 1.00 52.31 C ATOM 45 CE1 PHE A 4 -0.861 -1.961 -4.563 1.00 21.21 C ATOM 46 CE2 PHE A 4 1.517 -1.717 -4.629 1.00 24.52 C ATOM 47 CZ PHE A 4 0.259 -1.272 -4.987 1.00 1.10 C ATOM 0 H PHE A 4 -0.657 -2.918 -0.731 1.00 73.05 H new ATOM 0 HA PHE A 4 0.839 -5.425 -0.526 1.00 2.10 H new ATOM 0 HB2 PHE A 4 1.617 -5.283 -2.836 1.00 53.24 H new ATOM 0 HB3 PHE A 4 -0.125 -5.470 -2.800 1.00 53.24 H new ATOM 0 HD1 PHE A 4 -1.598 -3.628 -3.456 1.00 45.21 H new ATOM 0 HD2 PHE A 4 2.638 -3.192 -3.572 1.00 52.31 H new ATOM 0 HE1 PHE A 4 -1.846 -1.615 -4.840 1.00 21.21 H new ATOM 0 HE2 PHE A 4 2.394 -1.180 -4.959 1.00 24.52 H new ATOM 0 HZ PHE A 4 0.151 -0.387 -5.597 1.00 1.10 H new ATOM 57 N LYS A 5 2.925 -4.098 -0.223 1.00 22.43 N ATOM 58 CA LYS A 5 4.088 -3.300 0.149 1.00 71.43 C ATOM 59 C LYS A 5 4.981 -3.044 -1.060 1.00 24.11 C ATOM 60 O LYS A 5 5.443 -3.981 -1.712 1.00 43.33 O ATOM 61 CB LYS A 5 4.887 -4.007 1.247 1.00 33.42 C ATOM 62 CG LYS A 5 5.743 -3.067 2.078 1.00 72.32 C ATOM 63 CD LYS A 5 6.976 -3.768 2.621 1.00 71.24 C ATOM 64 CE LYS A 5 8.093 -3.811 1.589 1.00 60.14 C ATOM 65 NZ LYS A 5 8.880 -2.548 1.572 1.00 31.11 N ATOM 0 H LYS A 5 3.034 -5.100 -0.067 1.00 22.43 H new ATOM 0 HA LYS A 5 3.734 -2.341 0.526 1.00 71.43 H new ATOM 0 HB2 LYS A 5 4.196 -4.533 1.906 1.00 33.42 H new ATOM 0 HB3 LYS A 5 5.528 -4.760 0.790 1.00 33.42 H new ATOM 0 HG2 LYS A 5 6.046 -2.216 1.469 1.00 72.32 H new ATOM 0 HG3 LYS A 5 5.153 -2.673 2.906 1.00 72.32 H new ATOM 0 HD2 LYS A 5 7.325 -3.252 3.515 1.00 71.24 H new ATOM 0 HD3 LYS A 5 6.716 -4.783 2.920 1.00 71.24 H new ATOM 0 HE2 LYS A 5 8.756 -4.649 1.806 1.00 60.14 H new ATOM 0 HE3 LYS A 5 7.668 -3.988 0.601 1.00 60.14 H new ATOM 0 HZ1 LYS A 5 9.892 -2.771 1.490 1.00 31.11 H new ATOM 0 HZ2 LYS A 5 8.586 -1.967 0.761 1.00 31.11 H new ATOM 0 HZ3 LYS A 5 8.712 -2.022 2.453 1.00 31.11 H new ATOM 79 N ASP A 6 5.222 -1.772 -1.354 1.00 24.41 N ATOM 80 CA ASP A 6 6.063 -1.392 -2.483 1.00 52.13 C ATOM 81 C ASP A 6 7.526 -1.298 -2.063 1.00 53.21 C ATOM 82 O ASP A 6 7.851 -1.103 -0.892 1.00 70.43 O ATOM 83 CB ASP A 6 5.599 -0.056 -3.066 1.00 42.20 C ATOM 84 CG ASP A 6 5.336 0.983 -1.994 1.00 41.31 C ATOM 85 OD1 ASP A 6 6.283 1.326 -1.255 1.00 21.13 O ATOM 86 OD2 ASP A 6 4.185 1.454 -1.894 1.00 75.30 O ATOM 0 H ASP A 6 4.846 -0.985 -0.825 1.00 24.41 H new ATOM 0 HA ASP A 6 5.972 -2.163 -3.248 1.00 52.13 H new ATOM 0 HB2 ASP A 6 6.356 0.320 -3.754 1.00 42.20 H new ATOM 0 HB3 ASP A 6 4.690 -0.212 -3.647 1.00 42.20 H new ATOM 91 N PRO A 7 8.433 -1.441 -3.042 1.00 64.33 N ATOM 92 CA PRO A 7 9.877 -1.377 -2.798 1.00 25.45 C ATOM 93 C PRO A 7 10.342 0.031 -2.439 1.00 63.31 C ATOM 94 O PRO A 7 11.452 0.221 -1.943 1.00 4.21 O ATOM 95 CB PRO A 7 10.482 -1.815 -4.134 1.00 22.33 C ATOM 96 CG PRO A 7 9.442 -1.483 -5.147 1.00 14.22 C ATOM 97 CD PRO A 7 8.118 -1.676 -4.461 1.00 71.33 C ATOM 0 HA PRO A 7 10.176 -1.999 -1.954 1.00 25.45 H new ATOM 0 HB2 PRO A 7 11.415 -1.289 -4.337 1.00 22.33 H new ATOM 0 HB3 PRO A 7 10.710 -2.881 -4.135 1.00 22.33 H new ATOM 0 HG2 PRO A 7 9.553 -0.457 -5.499 1.00 14.22 H new ATOM 0 HG3 PRO A 7 9.527 -2.130 -6.020 1.00 14.22 H new ATOM 0 HD2 PRO A 7 7.369 -0.974 -4.828 1.00 71.33 H new ATOM 0 HD3 PRO A 7 7.723 -2.679 -4.624 1.00 71.33 H new ATOM 105 N PHE A 8 9.484 1.015 -2.692 1.00 3.31 N ATOM 106 CA PHE A 8 9.808 2.406 -2.395 1.00 53.21 C ATOM 107 C PHE A 8 9.715 2.678 -0.897 1.00 32.44 C ATOM 108 O PHE A 8 10.313 3.625 -0.389 1.00 2.21 O ATOM 109 CB PHE A 8 8.868 3.343 -3.155 1.00 13.55 C ATOM 110 CG PHE A 8 9.034 3.279 -4.646 1.00 15.03 C ATOM 111 CD1 PHE A 8 10.287 3.404 -5.223 1.00 14.24 C ATOM 112 CD2 PHE A 8 7.936 3.095 -5.472 1.00 50.14 C ATOM 113 CE1 PHE A 8 10.444 3.345 -6.595 1.00 15.14 C ATOM 114 CE2 PHE A 8 8.087 3.035 -6.844 1.00 33.22 C ATOM 115 CZ PHE A 8 9.341 3.162 -7.407 1.00 15.23 C ATOM 0 H PHE A 8 8.560 0.875 -3.101 1.00 3.31 H new ATOM 0 HA PHE A 8 10.833 2.592 -2.716 1.00 53.21 H new ATOM 0 HB2 PHE A 8 7.837 3.095 -2.901 1.00 13.55 H new ATOM 0 HB3 PHE A 8 9.041 4.366 -2.822 1.00 13.55 H new ATOM 0 HD1 PHE A 8 11.152 3.549 -4.593 1.00 14.24 H new ATOM 0 HD2 PHE A 8 6.952 2.997 -5.038 1.00 50.14 H new ATOM 0 HE1 PHE A 8 11.427 3.442 -7.032 1.00 15.14 H new ATOM 0 HE2 PHE A 8 7.224 2.889 -7.476 1.00 33.22 H new ATOM 0 HZ PHE A 8 9.460 3.118 -8.480 1.00 15.23 H new ATOM 125 N GLY A 9 8.958 1.840 -0.195 1.00 51.41 N ATOM 126 CA GLY A 9 8.799 2.008 1.238 1.00 74.25 C ATOM 127 C GLY A 9 7.487 2.674 1.602 1.00 34.02 C ATOM 128 O GLY A 9 6.993 2.518 2.717 1.00 71.34 O ATOM 0 H GLY A 9 8.452 1.048 -0.593 1.00 51.41 H new ATOM 0 HA2 GLY A 9 8.855 1.034 1.723 1.00 74.25 H new ATOM 0 HA3 GLY A 9 9.625 2.605 1.625 1.00 74.25 H new ATOM 132 N SER A 10 6.923 3.420 0.657 1.00 65.50 N ATOM 133 CA SER A 10 5.663 4.119 0.887 1.00 54.32 C ATOM 134 C SER A 10 4.526 3.127 1.111 1.00 54.45 C ATOM 135 O SER A 10 4.564 1.998 0.619 1.00 42.14 O ATOM 136 CB SER A 10 5.336 5.027 -0.301 1.00 62.12 C ATOM 137 OG SER A 10 6.115 6.210 -0.267 1.00 63.33 O ATOM 0 H SER A 10 7.318 3.556 -0.274 1.00 65.50 H new ATOM 0 HA SER A 10 5.772 4.730 1.783 1.00 54.32 H new ATOM 0 HB2 SER A 10 5.521 4.493 -1.233 1.00 62.12 H new ATOM 0 HB3 SER A 10 4.277 5.284 -0.286 1.00 62.12 H new ATOM 0 HG SER A 10 5.889 6.773 -1.037 1.00 63.33 H new ATOM 143 N THR A 11 3.513 3.556 1.856 1.00 71.42 N ATOM 144 CA THR A 11 2.364 2.708 2.147 1.00 21.01 C ATOM 145 C THR A 11 1.242 2.936 1.141 1.00 0.34 C ATOM 146 O THR A 11 0.732 4.050 1.007 1.00 14.42 O ATOM 147 CB THR A 11 1.824 2.961 3.568 1.00 30.13 C ATOM 148 OG1 THR A 11 2.905 2.977 4.507 1.00 31.31 O ATOM 149 CG2 THR A 11 0.818 1.891 3.963 1.00 14.31 C ATOM 0 H THR A 11 3.465 4.487 2.270 1.00 71.42 H new ATOM 0 HA THR A 11 2.708 1.676 2.075 1.00 21.01 H new ATOM 0 HB THR A 11 1.323 3.929 3.575 1.00 30.13 H new ATOM 0 HG1 THR A 11 2.554 3.140 5.407 1.00 31.31 H new ATOM 0 HG21 THR A 11 0.451 2.091 4.970 1.00 14.31 H new ATOM 0 HG22 THR A 11 -0.018 1.901 3.263 1.00 14.31 H new ATOM 0 HG23 THR A 11 1.299 0.913 3.940 1.00 14.31 H new ATOM 157 N LEU A 12 0.861 1.877 0.436 1.00 50.31 N ATOM 158 CA LEU A 12 -0.202 1.962 -0.559 1.00 21.12 C ATOM 159 C LEU A 12 -1.265 0.896 -0.312 1.00 31.21 C ATOM 160 O LEU A 12 -0.951 -0.283 -0.148 1.00 65.31 O ATOM 161 CB LEU A 12 0.376 1.805 -1.967 1.00 1.12 C ATOM 162 CG LEU A 12 -0.365 2.543 -3.082 1.00 33.45 C ATOM 163 CD1 LEU A 12 0.590 2.909 -4.208 1.00 61.31 C ATOM 164 CD2 LEU A 12 -1.514 1.695 -3.610 1.00 10.13 C ATOM 0 H LEU A 12 1.272 0.949 0.535 1.00 50.31 H new ATOM 0 HA LEU A 12 -0.670 2.943 -0.472 1.00 21.12 H new ATOM 0 HB2 LEU A 12 1.410 2.150 -1.954 1.00 1.12 H new ATOM 0 HB3 LEU A 12 0.398 0.743 -2.213 1.00 1.12 H new ATOM 0 HG LEU A 12 -0.777 3.464 -2.670 1.00 33.45 H new ATOM 0 HD11 LEU A 12 0.044 3.434 -4.992 1.00 61.31 H new ATOM 0 HD12 LEU A 12 1.379 3.554 -3.821 1.00 61.31 H new ATOM 0 HD13 LEU A 12 1.033 2.002 -4.619 1.00 61.31 H new ATOM 0 HD21 LEU A 12 -2.031 2.236 -4.403 1.00 10.13 H new ATOM 0 HD22 LEU A 12 -1.123 0.758 -4.005 1.00 10.13 H new ATOM 0 HD23 LEU A 12 -2.212 1.484 -2.800 1.00 10.13 H new ATOM 176 N CYS A 13 -2.524 1.318 -0.290 1.00 34.21 N ATOM 177 CA CYS A 13 -3.635 0.401 -0.065 1.00 32.11 C ATOM 178 C CYS A 13 -4.814 0.741 -0.973 1.00 0.21 C ATOM 179 O CYS A 13 -4.991 1.892 -1.373 1.00 64.32 O ATOM 180 CB CYS A 13 -4.075 0.449 1.399 1.00 63.40 C ATOM 181 SG CYS A 13 -3.029 -0.532 2.522 1.00 42.14 S ATOM 0 H CYS A 13 -2.801 2.290 -0.425 1.00 34.21 H new ATOM 0 HA CYS A 13 -3.295 -0.607 -0.302 1.00 32.11 H new ATOM 0 HB2 CYS A 13 -4.075 1.486 1.733 1.00 63.40 H new ATOM 0 HB3 CYS A 13 -5.102 0.091 1.471 1.00 63.40 H new ATOM 186 N ALA A 14 -5.616 -0.268 -1.294 1.00 32.45 N ATOM 187 CA ALA A 14 -6.779 -0.076 -2.152 1.00 21.21 C ATOM 188 C ALA A 14 -8.049 0.097 -1.326 1.00 23.32 C ATOM 189 O ALA A 14 -8.110 -0.272 -0.153 1.00 21.42 O ATOM 190 CB ALA A 14 -6.927 -1.249 -3.111 1.00 23.31 C ATOM 0 H ALA A 14 -5.482 -1.227 -0.973 1.00 32.45 H new ATOM 0 HA ALA A 14 -6.626 0.835 -2.730 1.00 21.21 H new ATOM 0 HB1 ALA A 14 -7.799 -1.092 -3.746 1.00 23.31 H new ATOM 0 HB2 ALA A 14 -6.035 -1.325 -3.733 1.00 23.31 H new ATOM 0 HB3 ALA A 14 -7.053 -2.170 -2.542 1.00 23.31 H new ATOM 196 N PRO A 15 -9.087 0.674 -1.949 1.00 34.42 N ATOM 197 CA PRO A 15 -10.374 0.910 -1.289 1.00 73.55 C ATOM 198 C PRO A 15 -11.132 -0.385 -1.016 1.00 64.22 C ATOM 199 O PRO A 15 -12.055 -0.416 -0.201 1.00 31.04 O ATOM 200 CB PRO A 15 -11.138 1.772 -2.298 1.00 4.22 C ATOM 201 CG PRO A 15 -10.533 1.436 -3.617 1.00 74.33 C ATOM 202 CD PRO A 15 -9.084 1.140 -3.346 1.00 74.14 C ATOM 0 HA PRO A 15 -10.250 1.379 -0.313 1.00 73.55 H new ATOM 0 HB2 PRO A 15 -12.205 1.548 -2.283 1.00 4.22 H new ATOM 0 HB3 PRO A 15 -11.032 2.833 -2.073 1.00 4.22 H new ATOM 0 HG2 PRO A 15 -11.029 0.576 -4.066 1.00 74.33 H new ATOM 0 HG3 PRO A 15 -10.637 2.265 -4.317 1.00 74.33 H new ATOM 0 HD2 PRO A 15 -8.696 0.379 -4.023 1.00 74.14 H new ATOM 0 HD3 PRO A 15 -8.462 2.026 -3.473 1.00 74.14 H new ATOM 210 N ASP A 16 -10.735 -1.453 -1.700 1.00 21.11 N ATOM 211 CA ASP A 16 -11.376 -2.751 -1.529 1.00 42.45 C ATOM 212 C ASP A 16 -10.949 -3.400 -0.216 1.00 43.24 C ATOM 213 O ASP A 16 -11.659 -4.244 0.331 1.00 41.12 O ATOM 214 CB ASP A 16 -11.032 -3.671 -2.702 1.00 53.43 C ATOM 215 CG ASP A 16 -11.400 -3.064 -4.041 1.00 13.00 C ATOM 216 OD1 ASP A 16 -10.682 -2.149 -4.496 1.00 63.30 O ATOM 217 OD2 ASP A 16 -12.407 -3.504 -4.635 1.00 12.31 O ATOM 0 H ASP A 16 -9.973 -1.445 -2.378 1.00 21.11 H new ATOM 0 HA ASP A 16 -12.454 -2.595 -1.502 1.00 42.45 H new ATOM 0 HB2 ASP A 16 -9.964 -3.890 -2.687 1.00 53.43 H new ATOM 0 HB3 ASP A 16 -11.554 -4.620 -2.581 1.00 53.43 H new