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= -0.0424 (180deg=-0.0424) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0301) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0324 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.765 -3.521 0.050 1.00 72.42 N ATOM 2 CA GLY A 1 -9.120 -4.420 0.990 1.00 22.11 C ATOM 3 C GLY A 1 -7.753 -4.871 0.515 1.00 2.32 C ATOM 4 O GLY A 1 -6.937 -5.341 1.308 1.00 34.01 O ATOM 0 H2 GLY A 1 -10.696 -3.241 0.420 1.00 72.42 H new ATOM 0 HA2 GLY A 1 -9.020 -3.922 1.954 1.00 22.11 H new ATOM 0 HA3 GLY A 1 -9.753 -5.293 1.146 1.00 22.11 H new ATOM 8 N ILE A 2 -7.503 -4.730 -0.783 1.00 72.32 N ATOM 9 CA ILE A 2 -6.226 -5.128 -1.362 1.00 63.20 C ATOM 10 C ILE A 2 -5.105 -4.199 -0.910 1.00 11.25 C ATOM 11 O ILE A 2 -5.113 -3.005 -1.214 1.00 0.34 O ATOM 12 CB ILE A 2 -6.283 -5.135 -2.901 1.00 54.04 C ATOM 13 CG1 ILE A 2 -7.402 -6.060 -3.387 1.00 44.23 C ATOM 14 CG2 ILE A 2 -4.944 -5.566 -3.479 1.00 54.34 C ATOM 15 CD1 ILE A 2 -7.650 -5.977 -4.877 1.00 41.05 C ATOM 0 H ILE A 2 -8.168 -4.343 -1.453 1.00 72.32 H new ATOM 0 HA ILE A 2 -6.021 -6.139 -1.010 1.00 63.20 H new ATOM 0 HB ILE A 2 -6.497 -4.124 -3.247 1.00 54.04 H new ATOM 0 HG12 ILE A 2 -7.152 -7.088 -3.125 1.00 44.23 H new ATOM 0 HG13 ILE A 2 -8.323 -5.812 -2.859 1.00 44.23 H new ATOM 0 HG21 ILE A 2 -5.001 -5.566 -4.568 1.00 54.34 H new ATOM 0 HG22 ILE A 2 -4.168 -4.872 -3.156 1.00 54.34 H new ATOM 0 HG23 ILE A 2 -4.702 -6.569 -3.128 1.00 54.34 H new ATOM 0 HD11 ILE A 2 -8.455 -6.659 -5.150 1.00 41.05 H new ATOM 0 HD12 ILE A 2 -7.931 -4.958 -5.143 1.00 41.05 H new ATOM 0 HD13 ILE A 2 -6.742 -6.254 -5.413 1.00 41.05 H new ATOM 27 N CYS A 3 -4.139 -4.753 -0.185 1.00 73.12 N ATOM 28 CA CYS A 3 -3.009 -3.976 0.308 1.00 30.25 C ATOM 29 C CYS A 3 -1.696 -4.501 -0.264 1.00 52.44 C ATOM 30 O CYS A 3 -1.510 -5.710 -0.411 1.00 75.23 O ATOM 31 CB CYS A 3 -2.964 -4.014 1.836 1.00 2.13 C ATOM 32 SG CYS A 3 -3.911 -2.682 2.642 1.00 4.23 S ATOM 0 H CYS A 3 -4.117 -5.739 0.074 1.00 73.12 H new ATOM 0 HA CYS A 3 -3.140 -2.945 -0.019 1.00 30.25 H new ATOM 0 HB2 CYS A 3 -3.348 -4.976 2.176 1.00 2.13 H new ATOM 0 HB3 CYS A 3 -1.925 -3.954 2.160 1.00 2.13 H new ATOM 37 N PHE A 4 -0.787 -3.587 -0.585 1.00 13.10 N ATOM 38 CA PHE A 4 0.509 -3.958 -1.142 1.00 61.43 C ATOM 39 C PHE A 4 1.558 -2.895 -0.831 1.00 11.04 C ATOM 40 O PHE A 4 1.322 -1.701 -1.016 1.00 63.13 O ATOM 41 CB PHE A 4 0.399 -4.158 -2.655 1.00 31.14 C ATOM 42 CG PHE A 4 -0.287 -3.023 -3.362 1.00 64.35 C ATOM 43 CD1 PHE A 4 0.429 -1.909 -3.769 1.00 3.00 C ATOM 44 CD2 PHE A 4 -1.648 -3.072 -3.617 1.00 11.13 C ATOM 45 CE1 PHE A 4 -0.200 -0.864 -4.418 1.00 30.43 C ATOM 46 CE2 PHE A 4 -2.283 -2.030 -4.267 1.00 24.05 C ATOM 47 CZ PHE A 4 -1.558 -0.925 -4.669 1.00 65.41 C ATOM 0 H PHE A 4 -0.924 -2.583 -0.469 1.00 13.10 H new ATOM 0 HA PHE A 4 0.821 -4.895 -0.681 1.00 61.43 H new ATOM 0 HB2 PHE A 4 1.399 -4.283 -3.071 1.00 31.14 H new ATOM 0 HB3 PHE A 4 -0.146 -5.081 -2.853 1.00 31.14 H new ATOM 0 HD1 PHE A 4 1.490 -1.857 -3.577 1.00 3.00 H new ATOM 0 HD2 PHE A 4 -2.219 -3.934 -3.305 1.00 11.13 H new ATOM 0 HE1 PHE A 4 0.369 -0.000 -4.729 1.00 30.43 H new ATOM 0 HE2 PHE A 4 -3.344 -2.080 -4.460 1.00 24.05 H new ATOM 0 HZ PHE A 4 -2.051 -0.110 -5.178 1.00 65.41 H new ATOM 57 N LYS A 5 2.718 -3.338 -0.360 1.00 25.11 N ATOM 58 CA LYS A 5 3.806 -2.427 -0.024 1.00 24.51 C ATOM 59 C LYS A 5 4.879 -2.438 -1.108 1.00 25.35 C ATOM 60 O LYS A 5 5.329 -3.499 -1.539 1.00 51.22 O ATOM 61 CB LYS A 5 4.423 -2.810 1.323 1.00 53.03 C ATOM 62 CG LYS A 5 3.414 -2.884 2.456 1.00 32.41 C ATOM 63 CD LYS A 5 3.863 -2.068 3.657 1.00 52.33 C ATOM 64 CE LYS A 5 4.536 -2.943 4.703 1.00 54.14 C ATOM 65 NZ LYS A 5 3.549 -3.765 5.457 1.00 52.31 N ATOM 0 H LYS A 5 2.929 -4.323 -0.202 1.00 25.11 H new ATOM 0 HA LYS A 5 3.394 -1.420 0.045 1.00 24.51 H new ATOM 0 HB2 LYS A 5 4.918 -3.776 1.225 1.00 53.03 H new ATOM 0 HB3 LYS A 5 5.193 -2.083 1.580 1.00 53.03 H new ATOM 0 HG2 LYS A 5 2.448 -2.519 2.108 1.00 32.41 H new ATOM 0 HG3 LYS A 5 3.274 -3.923 2.753 1.00 32.41 H new ATOM 0 HD2 LYS A 5 4.554 -1.290 3.332 1.00 52.33 H new ATOM 0 HD3 LYS A 5 3.003 -1.566 4.100 1.00 52.33 H new ATOM 0 HE2 LYS A 5 5.259 -3.598 4.217 1.00 54.14 H new ATOM 0 HE3 LYS A 5 5.092 -2.315 5.399 1.00 54.14 H new ATOM 0 HZ1 LYS A 5 4.016 -4.203 6.277 1.00 52.31 H new ATOM 0 HZ2 LYS A 5 2.771 -3.158 5.785 1.00 52.31 H new ATOM 0 HZ3 LYS A 5 3.170 -4.509 4.836 1.00 52.31 H new ATOM 79 N ASP A 6 5.286 -1.250 -1.542 1.00 15.23 N ATOM 80 CA ASP A 6 6.308 -1.124 -2.575 1.00 5.14 C ATOM 81 C ASP A 6 7.706 -1.170 -1.964 1.00 54.10 C ATOM 82 O ASP A 6 7.895 -0.948 -0.768 1.00 22.11 O ATOM 83 CB ASP A 6 6.121 0.181 -3.351 1.00 51.11 C ATOM 84 CG ASP A 6 5.216 0.013 -4.556 1.00 24.40 C ATOM 85 OD1 ASP A 6 5.248 -1.070 -5.175 1.00 31.51 O ATOM 86 OD2 ASP A 6 4.476 0.966 -4.879 1.00 32.23 O ATOM 0 H ASP A 6 4.924 -0.362 -1.195 1.00 15.23 H new ATOM 0 HA ASP A 6 6.202 -1.964 -3.261 1.00 5.14 H new ATOM 0 HB2 ASP A 6 5.702 0.938 -2.688 1.00 51.11 H new ATOM 0 HB3 ASP A 6 7.094 0.548 -3.679 1.00 51.11 H new ATOM 91 N PRO A 7 8.709 -1.467 -2.803 1.00 54.22 N ATOM 92 CA PRO A 7 10.106 -1.551 -2.368 1.00 1.52 C ATOM 93 C PRO A 7 10.684 -0.187 -2.006 1.00 61.35 C ATOM 94 O PRO A 7 11.740 -0.095 -1.380 1.00 72.00 O ATOM 95 CB PRO A 7 10.825 -2.128 -3.591 1.00 32.32 C ATOM 96 CG PRO A 7 9.972 -1.739 -4.750 1.00 61.34 C ATOM 97 CD PRO A 7 8.557 -1.744 -4.242 1.00 61.41 C ATOM 0 HA PRO A 7 10.216 -2.155 -1.467 1.00 1.52 H new ATOM 0 HB2 PRO A 7 11.832 -1.722 -3.686 1.00 32.32 H new ATOM 0 HB3 PRO A 7 10.924 -3.211 -3.518 1.00 32.32 H new ATOM 0 HG2 PRO A 7 10.249 -0.754 -5.125 1.00 61.34 H new ATOM 0 HG3 PRO A 7 10.093 -2.440 -5.576 1.00 61.34 H new ATOM 0 HD2 PRO A 7 7.950 -0.985 -4.735 1.00 61.41 H new ATOM 0 HD3 PRO A 7 8.071 -2.704 -4.417 1.00 61.41 H new ATOM 105 N PHE A 8 9.984 0.870 -2.402 1.00 31.40 N ATOM 106 CA PHE A 8 10.427 2.231 -2.118 1.00 54.42 C ATOM 107 C PHE A 8 10.169 2.594 -0.659 1.00 42.53 C ATOM 108 O PHE A 8 10.803 3.495 -0.111 1.00 50.41 O ATOM 109 CB PHE A 8 9.712 3.224 -3.037 1.00 23.51 C ATOM 110 CG PHE A 8 10.403 3.427 -4.355 1.00 53.03 C ATOM 111 CD1 PHE A 8 11.468 4.306 -4.465 1.00 21.12 C ATOM 112 CD2 PHE A 8 9.987 2.738 -5.482 1.00 41.42 C ATOM 113 CE1 PHE A 8 12.104 4.495 -5.678 1.00 65.13 C ATOM 114 CE2 PHE A 8 10.621 2.922 -6.697 1.00 73.24 C ATOM 115 CZ PHE A 8 11.681 3.801 -6.794 1.00 12.15 C ATOM 0 H PHE A 8 9.108 0.811 -2.921 1.00 31.40 H new ATOM 0 HA PHE A 8 11.500 2.283 -2.302 1.00 54.42 H new ATOM 0 HB2 PHE A 8 8.697 2.872 -3.219 1.00 23.51 H new ATOM 0 HB3 PHE A 8 9.630 4.184 -2.527 1.00 23.51 H new ATOM 0 HD1 PHE A 8 11.805 4.849 -3.594 1.00 21.12 H new ATOM 0 HD2 PHE A 8 9.158 2.049 -5.411 1.00 41.42 H new ATOM 0 HE1 PHE A 8 12.931 5.185 -5.752 1.00 65.13 H new ATOM 0 HE2 PHE A 8 10.287 2.379 -7.569 1.00 73.24 H new ATOM 0 HZ PHE A 8 12.179 3.946 -7.742 1.00 12.15 H new ATOM 125 N GLY A 9 9.234 1.884 -0.035 1.00 64.41 N ATOM 126 CA GLY A 9 8.908 2.147 1.355 1.00 42.04 C ATOM 127 C GLY A 9 7.489 2.648 1.533 1.00 73.21 C ATOM 128 O GLY A 9 6.842 2.356 2.539 1.00 31.25 O ATOM 0 H GLY A 9 8.697 1.132 -0.467 1.00 64.41 H new ATOM 0 HA2 GLY A 9 9.043 1.234 1.936 1.00 42.04 H new ATOM 0 HA3 GLY A 9 9.603 2.885 1.755 1.00 42.04 H new ATOM 132 N SER A 10 7.003 3.406 0.555 1.00 4.40 N ATOM 133 CA SER A 10 5.653 3.954 0.611 1.00 72.21 C ATOM 134 C SER A 10 4.612 2.843 0.518 1.00 70.22 C ATOM 135 O SER A 10 4.681 1.983 -0.360 1.00 55.41 O ATOM 136 CB SER A 10 5.442 4.963 -0.520 1.00 75.13 C ATOM 137 OG SER A 10 6.647 5.642 -0.829 1.00 51.42 O ATOM 0 H SER A 10 7.524 3.655 -0.286 1.00 4.40 H new ATOM 0 HA SER A 10 5.533 4.462 1.568 1.00 72.21 H new ATOM 0 HB2 SER A 10 5.073 4.448 -1.407 1.00 75.13 H new ATOM 0 HB3 SER A 10 4.678 5.685 -0.230 1.00 75.13 H new ATOM 0 HG SER A 10 6.486 6.280 -1.556 1.00 51.42 H new ATOM 143 N THR A 11 3.645 2.868 1.431 1.00 64.11 N ATOM 144 CA THR A 11 2.589 1.864 1.454 1.00 4.53 C ATOM 145 C THR A 11 1.330 2.374 0.764 1.00 2.25 C ATOM 146 O THR A 11 0.871 3.485 1.029 1.00 62.43 O ATOM 147 CB THR A 11 2.239 1.450 2.895 1.00 63.43 C ATOM 148 OG1 THR A 11 1.170 0.498 2.886 1.00 51.25 O ATOM 149 CG2 THR A 11 1.838 2.661 3.724 1.00 4.13 C ATOM 0 H THR A 11 3.572 3.573 2.164 1.00 64.11 H new ATOM 0 HA THR A 11 2.968 0.995 0.916 1.00 4.53 H new ATOM 0 HB THR A 11 3.124 0.998 3.344 1.00 63.43 H new ATOM 0 HG1 THR A 11 0.955 0.239 3.806 1.00 51.25 H new ATOM 0 HG21 THR A 11 1.595 2.344 4.738 1.00 4.13 H new ATOM 0 HG22 THR A 11 2.664 3.371 3.754 1.00 4.13 H new ATOM 0 HG23 THR A 11 0.967 3.137 3.275 1.00 4.13 H new ATOM 157 N LEU A 12 0.775 1.557 -0.124 1.00 40.54 N ATOM 158 CA LEU A 12 -0.434 1.924 -0.854 1.00 64.51 C ATOM 159 C LEU A 12 -1.520 0.869 -0.676 1.00 54.14 C ATOM 160 O LEU A 12 -1.353 -0.283 -1.078 1.00 21.43 O ATOM 161 CB LEU A 12 -0.120 2.106 -2.340 1.00 71.40 C ATOM 162 CG LEU A 12 0.530 3.433 -2.731 1.00 55.21 C ATOM 163 CD1 LEU A 12 2.034 3.373 -2.519 1.00 3.32 C ATOM 164 CD2 LEU A 12 0.206 3.779 -4.179 1.00 63.14 C ATOM 0 H LEU A 12 1.143 0.635 -0.356 1.00 40.54 H new ATOM 0 HA LEU A 12 -0.802 2.867 -0.449 1.00 64.51 H new ATOM 0 HB2 LEU A 12 0.538 1.296 -2.654 1.00 71.40 H new ATOM 0 HB3 LEU A 12 -1.047 1.999 -2.903 1.00 71.40 H new ATOM 0 HG LEU A 12 0.125 4.217 -2.091 1.00 55.21 H new ATOM 0 HD11 LEU A 12 2.480 4.326 -2.803 1.00 3.32 H new ATOM 0 HD12 LEU A 12 2.246 3.172 -1.469 1.00 3.32 H new ATOM 0 HD13 LEU A 12 2.457 2.578 -3.133 1.00 3.32 H new ATOM 0 HD21 LEU A 12 0.677 4.727 -4.441 1.00 63.14 H new ATOM 0 HD22 LEU A 12 0.583 2.994 -4.834 1.00 63.14 H new ATOM 0 HD23 LEU A 12 -0.874 3.865 -4.300 1.00 63.14 H new ATOM 176 N CYS A 13 -2.634 1.270 -0.073 1.00 60.12 N ATOM 177 CA CYS A 13 -3.750 0.359 0.157 1.00 25.14 C ATOM 178 C CYS A 13 -4.970 0.778 -0.659 1.00 64.33 C ATOM 179 O CYS A 13 -5.257 1.967 -0.800 1.00 63.34 O ATOM 180 CB CYS A 13 -4.106 0.322 1.644 1.00 51.04 C ATOM 181 SG CYS A 13 -3.033 -0.765 2.638 1.00 51.32 S ATOM 0 H CYS A 13 -2.788 2.220 0.265 1.00 60.12 H new ATOM 0 HA CYS A 13 -3.446 -0.638 -0.162 1.00 25.14 H new ATOM 0 HB2 CYS A 13 -4.052 1.334 2.045 1.00 51.04 H new ATOM 0 HB3 CYS A 13 -5.139 -0.008 1.751 1.00 51.04 H new ATOM 186 N ALA A 14 -5.684 -0.207 -1.193 1.00 61.54 N ATOM 187 CA ALA A 14 -6.874 0.059 -1.992 1.00 73.44 C ATOM 188 C ALA A 14 -8.127 0.070 -1.124 1.00 65.42 C ATOM 189 O ALA A 14 -8.146 -0.459 -0.011 1.00 14.13 O ATOM 190 CB ALA A 14 -7.008 -0.976 -3.099 1.00 21.00 C ATOM 0 H ALA A 14 -5.459 -1.196 -1.087 1.00 61.54 H new ATOM 0 HA ALA A 14 -6.766 1.046 -2.442 1.00 73.44 H new ATOM 0 HB1 ALA A 14 -7.901 -0.765 -3.688 1.00 21.00 H new ATOM 0 HB2 ALA A 14 -6.130 -0.935 -3.744 1.00 21.00 H new ATOM 0 HB3 ALA A 14 -7.089 -1.970 -2.660 1.00 21.00 H new ATOM 196 N PRO A 15 -9.200 0.688 -1.639 1.00 63.50 N ATOM 197 CA PRO A 15 -10.478 0.784 -0.926 1.00 3.14 C ATOM 198 C PRO A 15 -11.183 -0.562 -0.817 1.00 15.34 C ATOM 199 O PRO A 15 -12.070 -0.744 0.016 1.00 60.51 O ATOM 200 CB PRO A 15 -11.294 1.749 -1.789 1.00 14.42 C ATOM 201 CG PRO A 15 -10.713 1.618 -3.156 1.00 24.24 C ATOM 202 CD PRO A 15 -9.249 1.342 -2.958 1.00 52.54 C ATOM 0 HA PRO A 15 -10.347 1.119 0.103 1.00 3.14 H new ATOM 0 HB2 PRO A 15 -12.352 1.488 -1.782 1.00 14.42 H new ATOM 0 HB3 PRO A 15 -11.215 2.772 -1.422 1.00 14.42 H new ATOM 0 HG2 PRO A 15 -11.192 0.809 -3.708 1.00 24.24 H new ATOM 0 HG3 PRO A 15 -10.864 2.530 -3.733 1.00 24.24 H new ATOM 0 HD2 PRO A 15 -8.852 0.696 -3.742 1.00 52.54 H new ATOM 0 HD3 PRO A 15 -8.661 2.260 -2.973 1.00 52.54 H new ATOM 210 N ASP A 16 -10.784 -1.504 -1.666 1.00 74.25 N ATOM 211 CA ASP A 16 -11.378 -2.836 -1.664 1.00 13.33 C ATOM 212 C ASP A 16 -11.046 -3.578 -0.374 1.00 4.52 C ATOM 213 O ASP A 16 -11.765 -4.492 0.031 1.00 45.01 O ATOM 214 CB ASP A 16 -10.886 -3.638 -2.870 1.00 53.21 C ATOM 215 CG ASP A 16 -11.707 -4.891 -3.105 1.00 13.35 C ATOM 216 OD1 ASP A 16 -11.444 -5.907 -2.430 1.00 42.32 O ATOM 217 OD2 ASP A 16 -12.611 -4.855 -3.966 1.00 72.54 O ATOM 0 H ASP A 16 -10.052 -1.370 -2.364 1.00 74.25 H new ATOM 0 HA ASP A 16 -12.460 -2.724 -1.728 1.00 13.33 H new ATOM 0 HB2 ASP A 16 -10.924 -3.010 -3.760 1.00 53.21 H new ATOM 0 HB3 ASP A 16 -9.842 -3.914 -2.718 1.00 53.21 H new TER 222 ASP A 16