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=-0.00497 (180deg=-0.00497) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.721 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.923 -3.441 -0.183 1.00 63.43 N ATOM 2 CA GLY A 1 -9.406 -4.251 0.905 1.00 64.42 C ATOM 3 C GLY A 1 -7.977 -4.697 0.669 1.00 2.13 C ATOM 4 O GLY A 1 -7.277 -5.084 1.605 1.00 31.33 O ATOM 0 H2 GLY A 1 -10.903 -3.162 0.027 1.00 63.43 H new ATOM 0 HA2 GLY A 1 -9.457 -3.682 1.833 1.00 64.42 H new ATOM 0 HA3 GLY A 1 -10.040 -5.128 1.034 1.00 64.42 H new ATOM 8 N ILE A 2 -7.542 -4.644 -0.586 1.00 72.21 N ATOM 9 CA ILE A 2 -6.188 -5.046 -0.943 1.00 40.10 C ATOM 10 C ILE A 2 -5.155 -4.116 -0.316 1.00 64.54 C ATOM 11 O ILE A 2 -5.347 -2.900 -0.266 1.00 63.04 O ATOM 12 CB ILE A 2 -5.988 -5.059 -2.470 1.00 54.44 C ATOM 13 CG1 ILE A 2 -7.057 -5.929 -3.137 1.00 21.15 C ATOM 14 CG2 ILE A 2 -4.595 -5.563 -2.817 1.00 54.24 C ATOM 15 CD1 ILE A 2 -6.999 -5.901 -4.649 1.00 54.32 C ATOM 0 H ILE A 2 -8.109 -4.326 -1.372 1.00 72.21 H new ATOM 0 HA ILE A 2 -6.047 -6.056 -0.557 1.00 40.10 H new ATOM 0 HB ILE A 2 -6.088 -4.040 -2.845 1.00 54.44 H new ATOM 0 HG12 ILE A 2 -6.942 -6.958 -2.796 1.00 21.15 H new ATOM 0 HG13 ILE A 2 -8.042 -5.594 -2.813 1.00 21.15 H new ATOM 0 HG21 ILE A 2 -4.469 -5.567 -3.900 1.00 54.24 H new ATOM 0 HG22 ILE A 2 -3.849 -4.909 -2.367 1.00 54.24 H new ATOM 0 HG23 ILE A 2 -4.468 -6.575 -2.434 1.00 54.24 H new ATOM 0 HD11 ILE A 2 -7.784 -6.539 -5.055 1.00 54.32 H new ATOM 0 HD12 ILE A 2 -7.144 -4.879 -5.000 1.00 54.32 H new ATOM 0 HD13 ILE A 2 -6.027 -6.265 -4.983 1.00 54.32 H new ATOM 27 N CYS A 3 -4.058 -4.695 0.162 1.00 71.33 N ATOM 28 CA CYS A 3 -2.993 -3.919 0.786 1.00 34.41 C ATOM 29 C CYS A 3 -1.623 -4.459 0.389 1.00 55.24 C ATOM 30 O CYS A 3 -1.320 -5.633 0.603 1.00 61.25 O ATOM 31 CB CYS A 3 -3.141 -3.943 2.309 1.00 1.30 C ATOM 32 SG CYS A 3 -4.282 -2.682 2.965 1.00 44.24 S ATOM 0 H CYS A 3 -3.884 -5.699 0.129 1.00 71.33 H new ATOM 0 HA CYS A 3 -3.074 -2.890 0.436 1.00 34.41 H new ATOM 0 HB2 CYS A 3 -3.492 -4.929 2.614 1.00 1.30 H new ATOM 0 HB3 CYS A 3 -2.160 -3.800 2.761 1.00 1.30 H new ATOM 37 N PHE A 4 -0.798 -3.594 -0.193 1.00 71.34 N ATOM 38 CA PHE A 4 0.540 -3.984 -0.621 1.00 43.22 C ATOM 39 C PHE A 4 1.544 -2.867 -0.351 1.00 42.41 C ATOM 40 O PHE A 4 1.171 -1.703 -0.203 1.00 43.44 O ATOM 41 CB PHE A 4 0.540 -4.335 -2.111 1.00 61.13 C ATOM 42 CG PHE A 4 0.199 -3.174 -3.000 1.00 11.22 C ATOM 43 CD1 PHE A 4 1.188 -2.312 -3.445 1.00 73.10 C ATOM 44 CD2 PHE A 4 -1.111 -2.945 -3.392 1.00 65.44 C ATOM 45 CE1 PHE A 4 0.876 -1.242 -4.263 1.00 34.13 C ATOM 46 CE2 PHE A 4 -1.428 -1.877 -4.209 1.00 61.11 C ATOM 47 CZ PHE A 4 -0.433 -1.025 -4.647 1.00 63.52 C ATOM 0 H PHE A 4 -1.033 -2.619 -0.379 1.00 71.34 H new ATOM 0 HA PHE A 4 0.836 -4.862 -0.048 1.00 43.22 H new ATOM 0 HB2 PHE A 4 1.523 -4.717 -2.386 1.00 61.13 H new ATOM 0 HB3 PHE A 4 -0.175 -5.139 -2.287 1.00 61.13 H new ATOM 0 HD1 PHE A 4 2.214 -2.478 -3.150 1.00 73.10 H new ATOM 0 HD2 PHE A 4 -1.893 -3.609 -3.055 1.00 65.44 H new ATOM 0 HE1 PHE A 4 1.656 -0.576 -4.602 1.00 34.13 H new ATOM 0 HE2 PHE A 4 -2.453 -1.708 -4.505 1.00 61.11 H new ATOM 0 HZ PHE A 4 -0.678 -0.191 -5.288 1.00 63.52 H new ATOM 57 N LYS A 5 2.821 -3.231 -0.287 1.00 21.33 N ATOM 58 CA LYS A 5 3.881 -2.261 -0.035 1.00 53.10 C ATOM 59 C LYS A 5 4.816 -2.153 -1.236 1.00 71.40 C ATOM 60 O LYS A 5 5.184 -3.159 -1.840 1.00 42.32 O ATOM 61 CB LYS A 5 4.678 -2.658 1.210 1.00 61.42 C ATOM 62 CG LYS A 5 5.146 -4.103 1.198 1.00 72.14 C ATOM 63 CD LYS A 5 6.325 -4.316 2.131 1.00 22.04 C ATOM 64 CE LYS A 5 5.874 -4.454 3.578 1.00 12.42 C ATOM 65 NZ LYS A 5 5.532 -5.863 3.919 1.00 1.23 N ATOM 0 H LYS A 5 3.147 -4.190 -0.406 1.00 21.33 H new ATOM 0 HA LYS A 5 3.418 -1.289 0.132 1.00 53.10 H new ATOM 0 HB2 LYS A 5 5.546 -2.005 1.299 1.00 61.42 H new ATOM 0 HB3 LYS A 5 4.062 -2.492 2.094 1.00 61.42 H new ATOM 0 HG2 LYS A 5 4.324 -4.755 1.494 1.00 72.14 H new ATOM 0 HG3 LYS A 5 5.428 -4.386 0.184 1.00 72.14 H new ATOM 0 HD2 LYS A 5 6.870 -5.211 1.832 1.00 22.04 H new ATOM 0 HD3 LYS A 5 7.016 -3.478 2.043 1.00 22.04 H new ATOM 0 HE2 LYS A 5 6.665 -4.101 4.240 1.00 12.42 H new ATOM 0 HE3 LYS A 5 5.006 -3.817 3.751 1.00 12.42 H new ATOM 0 HZ1 LYS A 5 5.229 -5.916 4.913 1.00 1.23 H new ATOM 0 HZ2 LYS A 5 4.760 -6.191 3.304 1.00 1.23 H new ATOM 0 HZ3 LYS A 5 6.367 -6.467 3.779 1.00 1.23 H new ATOM 79 N ASP A 6 5.195 -0.926 -1.575 1.00 71.50 N ATOM 80 CA ASP A 6 6.088 -0.686 -2.702 1.00 3.31 C ATOM 81 C ASP A 6 7.539 -0.945 -2.310 1.00 43.00 C ATOM 82 O ASP A 6 7.897 -0.960 -1.132 1.00 51.14 O ATOM 83 CB ASP A 6 5.932 0.749 -3.208 1.00 24.43 C ATOM 84 CG ASP A 6 4.872 0.872 -4.285 1.00 43.44 C ATOM 85 OD1 ASP A 6 3.914 0.070 -4.270 1.00 63.13 O ATOM 86 OD2 ASP A 6 4.999 1.769 -5.143 1.00 65.11 O ATOM 0 H ASP A 6 4.898 -0.082 -1.085 1.00 71.50 H new ATOM 0 HA ASP A 6 5.817 -1.376 -3.501 1.00 3.31 H new ATOM 0 HB2 ASP A 6 5.674 1.400 -2.372 1.00 24.43 H new ATOM 0 HB3 ASP A 6 6.887 1.098 -3.601 1.00 24.43 H new ATOM 91 N PRO A 7 8.397 -1.154 -3.320 1.00 45.33 N ATOM 92 CA PRO A 7 9.824 -1.417 -3.105 1.00 71.22 C ATOM 93 C PRO A 7 10.569 -0.188 -2.596 1.00 12.11 C ATOM 94 O PRO A 7 11.677 -0.295 -2.071 1.00 43.41 O ATOM 95 CB PRO A 7 10.325 -1.810 -4.497 1.00 22.44 C ATOM 96 CG PRO A 7 9.376 -1.153 -5.440 1.00 11.31 C ATOM 97 CD PRO A 7 8.041 -1.149 -4.749 1.00 41.23 C ATOM 0 HA PRO A 7 9.989 -2.182 -2.347 1.00 71.22 H new ATOM 0 HB2 PRO A 7 11.347 -1.468 -4.661 1.00 22.44 H new ATOM 0 HB3 PRO A 7 10.326 -2.892 -4.626 1.00 22.44 H new ATOM 0 HG2 PRO A 7 9.698 -0.138 -5.673 1.00 11.31 H new ATOM 0 HG3 PRO A 7 9.325 -1.696 -6.384 1.00 11.31 H new ATOM 0 HD2 PRO A 7 7.454 -0.270 -5.014 1.00 41.23 H new ATOM 0 HD3 PRO A 7 7.446 -2.022 -5.018 1.00 41.23 H new ATOM 105 N PHE A 8 9.954 0.979 -2.755 1.00 2.23 N ATOM 106 CA PHE A 8 10.561 2.229 -2.312 1.00 24.02 C ATOM 107 C PHE A 8 10.383 2.417 -0.808 1.00 11.42 C ATOM 108 O PHE A 8 11.132 3.158 -0.171 1.00 53.52 O ATOM 109 CB PHE A 8 9.946 3.413 -3.061 1.00 55.21 C ATOM 110 CG PHE A 8 9.878 3.211 -4.548 1.00 34.14 C ATOM 111 CD1 PHE A 8 11.029 3.247 -5.318 1.00 33.43 C ATOM 112 CD2 PHE A 8 8.663 2.986 -5.175 1.00 0.34 C ATOM 113 CE1 PHE A 8 10.970 3.062 -6.687 1.00 31.02 C ATOM 114 CE2 PHE A 8 8.598 2.800 -6.543 1.00 33.02 C ATOM 115 CZ PHE A 8 9.752 2.839 -7.300 1.00 63.11 C ATOM 0 H PHE A 8 9.036 1.085 -3.187 1.00 2.23 H new ATOM 0 HA PHE A 8 11.628 2.183 -2.531 1.00 24.02 H new ATOM 0 HB2 PHE A 8 8.940 3.591 -2.680 1.00 55.21 H new ATOM 0 HB3 PHE A 8 10.530 4.309 -2.850 1.00 55.21 H new ATOM 0 HD1 PHE A 8 11.983 3.422 -4.844 1.00 33.43 H new ATOM 0 HD2 PHE A 8 7.757 2.956 -4.588 1.00 0.34 H new ATOM 0 HE1 PHE A 8 11.875 3.092 -7.276 1.00 31.02 H new ATOM 0 HE2 PHE A 8 7.645 2.624 -7.020 1.00 33.02 H new ATOM 0 HZ PHE A 8 9.703 2.695 -8.369 1.00 63.11 H new ATOM 125 N GLY A 9 9.385 1.740 -0.247 1.00 3.12 N ATOM 126 CA GLY A 9 9.126 1.846 1.177 1.00 65.31 C ATOM 127 C GLY A 9 7.863 2.626 1.480 1.00 72.15 C ATOM 128 O GLY A 9 7.664 3.089 2.603 1.00 43.32 O ATOM 0 H GLY A 9 8.752 1.121 -0.753 1.00 3.12 H new ATOM 0 HA2 GLY A 9 9.043 0.846 1.603 1.00 65.31 H new ATOM 0 HA3 GLY A 9 9.974 2.330 1.662 1.00 65.31 H new ATOM 132 N SER A 10 7.004 2.773 0.475 1.00 43.13 N ATOM 133 CA SER A 10 5.756 3.507 0.638 1.00 21.41 C ATOM 134 C SER A 10 4.589 2.551 0.869 1.00 45.31 C ATOM 135 O SER A 10 4.487 1.509 0.221 1.00 34.21 O ATOM 136 CB SER A 10 5.484 4.373 -0.595 1.00 72.33 C ATOM 137 OG SER A 10 5.565 3.606 -1.784 1.00 24.34 O ATOM 0 H SER A 10 7.151 2.393 -0.460 1.00 43.13 H new ATOM 0 HA SER A 10 5.854 4.151 1.512 1.00 21.41 H new ATOM 0 HB2 SER A 10 4.495 4.824 -0.516 1.00 72.33 H new ATOM 0 HB3 SER A 10 6.204 5.190 -0.636 1.00 72.33 H new ATOM 0 HG SER A 10 5.386 4.181 -2.557 1.00 24.34 H new ATOM 143 N THR A 11 3.712 2.912 1.800 1.00 31.31 N ATOM 144 CA THR A 11 2.553 2.087 2.120 1.00 4.14 C ATOM 145 C THR A 11 1.324 2.541 1.341 1.00 74.24 C ATOM 146 O THR A 11 0.909 3.697 1.434 1.00 23.32 O ATOM 147 CB THR A 11 2.235 2.125 3.627 1.00 1.54 C ATOM 148 OG1 THR A 11 3.445 2.270 4.379 1.00 73.21 O ATOM 149 CG2 THR A 11 1.512 0.858 4.058 1.00 1.03 C ATOM 0 H THR A 11 3.782 3.771 2.346 1.00 31.31 H new ATOM 0 HA THR A 11 2.804 1.065 1.835 1.00 4.14 H new ATOM 0 HB THR A 11 1.585 2.979 3.818 1.00 1.54 H new ATOM 0 HG1 THR A 11 3.234 2.295 5.336 1.00 73.21 H new ATOM 0 HG21 THR A 11 1.298 0.907 5.126 1.00 1.03 H new ATOM 0 HG22 THR A 11 0.578 0.766 3.504 1.00 1.03 H new ATOM 0 HG23 THR A 11 2.142 -0.008 3.854 1.00 1.03 H new ATOM 157 N LEU A 12 0.744 1.624 0.574 1.00 44.21 N ATOM 158 CA LEU A 12 -0.440 1.931 -0.221 1.00 54.33 C ATOM 159 C LEU A 12 -1.464 0.803 -0.129 1.00 22.54 C ATOM 160 O LEU A 12 -1.108 -0.375 -0.117 1.00 42.11 O ATOM 161 CB LEU A 12 -0.051 2.162 -1.682 1.00 12.04 C ATOM 162 CG LEU A 12 0.873 3.350 -1.950 1.00 12.40 C ATOM 163 CD1 LEU A 12 1.347 3.342 -3.396 1.00 34.33 C ATOM 164 CD2 LEU A 12 0.169 4.659 -1.625 1.00 53.14 C ATOM 0 H LEU A 12 1.074 0.663 0.486 1.00 44.21 H new ATOM 0 HA LEU A 12 -0.890 2.840 0.178 1.00 54.33 H new ATOM 0 HB2 LEU A 12 0.433 1.259 -2.055 1.00 12.04 H new ATOM 0 HB3 LEU A 12 -0.963 2.298 -2.263 1.00 12.04 H new ATOM 0 HG LEU A 12 1.745 3.260 -1.302 1.00 12.40 H new ATOM 0 HD11 LEU A 12 2.004 4.195 -3.568 1.00 34.33 H new ATOM 0 HD12 LEU A 12 1.891 2.419 -3.595 1.00 34.33 H new ATOM 0 HD13 LEU A 12 0.486 3.407 -4.061 1.00 34.33 H new ATOM 0 HD21 LEU A 12 0.843 5.493 -1.822 1.00 53.14 H new ATOM 0 HD22 LEU A 12 -0.721 4.757 -2.246 1.00 53.14 H new ATOM 0 HD23 LEU A 12 -0.119 4.666 -0.574 1.00 53.14 H new ATOM 176 N CYS A 13 -2.739 1.173 -0.065 1.00 63.11 N ATOM 177 CA CYS A 13 -3.816 0.195 0.025 1.00 3.00 C ATOM 178 C CYS A 13 -5.004 0.613 -0.836 1.00 11.30 C ATOM 179 O CYS A 13 -5.313 1.799 -0.952 1.00 54.34 O ATOM 180 CB CYS A 13 -4.260 0.027 1.480 1.00 32.20 C ATOM 181 SG CYS A 13 -3.130 -0.981 2.491 1.00 74.42 S ATOM 0 H CYS A 13 -3.051 2.144 -0.074 1.00 63.11 H new ATOM 0 HA CYS A 13 -3.439 -0.758 -0.345 1.00 3.00 H new ATOM 0 HB2 CYS A 13 -4.356 1.013 1.935 1.00 32.20 H new ATOM 0 HB3 CYS A 13 -5.250 -0.429 1.496 1.00 32.20 H new ATOM 186 N ALA A 14 -5.665 -0.370 -1.439 1.00 72.32 N ATOM 187 CA ALA A 14 -6.820 -0.105 -2.288 1.00 23.14 C ATOM 188 C ALA A 14 -8.101 -0.030 -1.465 1.00 23.34 C ATOM 189 O ALA A 14 -8.172 -0.516 -0.336 1.00 23.34 O ATOM 190 CB ALA A 14 -6.942 -1.176 -3.361 1.00 74.32 C ATOM 0 H ALA A 14 -5.420 -1.357 -1.355 1.00 72.32 H new ATOM 0 HA ALA A 14 -6.672 0.862 -2.769 1.00 23.14 H new ATOM 0 HB1 ALA A 14 -7.809 -0.966 -3.988 1.00 74.32 H new ATOM 0 HB2 ALA A 14 -6.042 -1.179 -3.976 1.00 74.32 H new ATOM 0 HB3 ALA A 14 -7.063 -2.151 -2.890 1.00 74.32 H new ATOM 196 N PRO A 15 -9.139 0.595 -2.040 1.00 33.42 N ATOM 197 CA PRO A 15 -10.437 0.750 -1.376 1.00 62.14 C ATOM 198 C PRO A 15 -11.181 -0.574 -1.244 1.00 72.12 C ATOM 199 O PRO A 15 -12.084 -0.711 -0.418 1.00 64.43 O ATOM 200 CB PRO A 15 -11.198 1.701 -2.302 1.00 72.40 C ATOM 201 CG PRO A 15 -10.576 1.505 -3.641 1.00 25.01 C ATOM 202 CD PRO A 15 -9.126 1.200 -3.383 1.00 73.10 C ATOM 0 HA PRO A 15 -10.332 1.120 -0.356 1.00 62.14 H new ATOM 0 HB2 PRO A 15 -12.262 1.467 -2.322 1.00 72.40 H new ATOM 0 HB3 PRO A 15 -11.105 2.735 -1.970 1.00 72.40 H new ATOM 0 HG2 PRO A 15 -11.057 0.688 -4.179 1.00 25.01 H new ATOM 0 HG3 PRO A 15 -10.684 2.399 -4.256 1.00 25.01 H new ATOM 0 HD2 PRO A 15 -8.720 0.516 -4.128 1.00 73.10 H new ATOM 0 HD3 PRO A 15 -8.514 2.102 -3.412 1.00 73.10 H new ATOM 210 N ASP A 16 -10.798 -1.548 -2.063 1.00 65.14 N ATOM 211 CA ASP A 16 -11.429 -2.863 -2.036 1.00 2.24 C ATOM 212 C ASP A 16 -10.553 -3.870 -1.297 1.00 1.24 C ATOM 213 O ASP A 16 -10.734 -5.081 -1.431 1.00 72.52 O ATOM 214 CB ASP A 16 -11.700 -3.351 -3.460 1.00 25.33 C ATOM 215 CG ASP A 16 -12.976 -2.772 -4.037 1.00 70.41 C ATOM 216 OD1 ASP A 16 -14.030 -2.881 -3.374 1.00 31.21 O ATOM 217 OD2 ASP A 16 -12.922 -2.210 -5.149 1.00 34.23 O ATOM 0 H ASP A 16 -10.054 -1.452 -2.754 1.00 65.14 H new ATOM 0 HA ASP A 16 -12.377 -2.774 -1.505 1.00 2.24 H new ATOM 0 HB2 ASP A 16 -10.860 -3.081 -4.100 1.00 25.33 H new ATOM 0 HB3 ASP A 16 -11.765 -4.439 -3.462 1.00 25.33 H new