USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 112:sc= 2.28 USER MOD Set 1.2: A 6 SER OG : rot 75:sc= 1.88 USER MOD Single : A 1 GLY N :NH3+ 170:sc= -0.0219 (180deg=-0.0886) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0268) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.397 -0.990 5.014 1.00 0.00 N ATOM 2 CA GLY A 1 -6.374 -1.839 5.587 1.00 0.00 C ATOM 3 C GLY A 1 -5.645 -2.661 4.554 1.00 0.00 C ATOM 4 O GLY A 1 -5.428 -3.863 4.737 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.974 -0.580 5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.655 -1.221 6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.831 -2.506 6.318 1.00 0.00 H new ATOM 8 N ARG A 2 -5.274 -2.038 3.465 1.00 0.00 N ATOM 9 CA ARG A 2 -4.538 -2.726 2.423 1.00 0.00 C ATOM 10 C ARG A 2 -3.281 -1.974 2.109 1.00 0.00 C ATOM 11 O ARG A 2 -3.350 -0.858 1.634 1.00 0.00 O ATOM 12 CB ARG A 2 -5.354 -2.828 1.140 1.00 0.00 C ATOM 13 CG ARG A 2 -6.650 -3.570 1.261 1.00 0.00 C ATOM 14 CD ARG A 2 -7.368 -3.578 -0.059 1.00 0.00 C ATOM 15 NE ARG A 2 -8.628 -4.302 -0.004 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.333 -4.680 -1.071 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.931 -4.338 -2.291 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.457 -5.353 -0.912 1.00 0.00 N ATOM 0 H ARG A 2 -5.467 -1.055 3.272 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.313 -3.728 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.564 -1.820 0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.745 -3.316 0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.463 -4.593 1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.276 -3.102 2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.556 -2.551 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.726 -4.030 -0.815 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.999 -4.538 0.916 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.082 -3.786 -2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.471 -4.628 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.785 -5.583 0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.998 -5.643 -1.727 1.00 0.00 H new ATOM 32 N CYS A 3 -2.158 -2.543 2.394 1.00 0.00 N ATOM 33 CA CYS A 3 -0.906 -1.924 2.031 1.00 0.00 C ATOM 34 C CYS A 3 -0.248 -2.749 0.955 1.00 0.00 C ATOM 35 O CYS A 3 -0.199 -3.974 1.055 1.00 0.00 O ATOM 36 CB CYS A 3 0.008 -1.765 3.248 1.00 0.00 C ATOM 37 SG CYS A 3 -0.651 -0.641 4.537 1.00 0.00 S ATOM 0 H CYS A 3 -2.070 -3.437 2.878 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.097 -0.921 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.180 -2.746 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.976 -1.391 2.915 1.00 0.00 H new ATOM 42 N THR A 4 0.209 -2.104 -0.081 1.00 0.00 N ATOM 43 CA THR A 4 0.824 -2.794 -1.176 1.00 0.00 C ATOM 44 C THR A 4 2.217 -3.264 -0.813 1.00 0.00 C ATOM 45 O THR A 4 2.912 -2.634 0.017 1.00 0.00 O ATOM 46 CB THR A 4 0.912 -1.886 -2.416 1.00 0.00 C ATOM 47 OG1 THR A 4 1.644 -0.691 -2.085 1.00 0.00 O ATOM 48 CG2 THR A 4 -0.475 -1.511 -2.910 1.00 0.00 C ATOM 0 H THR A 4 0.166 -1.091 -0.189 1.00 0.00 H new ATOM 0 HA THR A 4 0.201 -3.659 -1.402 1.00 0.00 H new ATOM 0 HB THR A 4 1.427 -2.429 -3.208 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.499 -0.688 -2.564 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.388 -0.869 -3.787 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.024 -2.415 -3.175 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.010 -0.979 -2.123 1.00 0.00 H new ATOM 56 N LYS A 5 2.626 -4.357 -1.397 1.00 0.00 N ATOM 57 CA LYS A 5 3.966 -4.823 -1.235 1.00 0.00 C ATOM 58 C LYS A 5 4.831 -4.097 -2.241 1.00 0.00 C ATOM 59 O LYS A 5 5.033 -4.564 -3.366 1.00 0.00 O ATOM 60 CB LYS A 5 4.083 -6.345 -1.413 1.00 0.00 C ATOM 61 CG LYS A 5 3.263 -7.184 -0.425 1.00 0.00 C ATOM 62 CD LYS A 5 3.644 -6.926 1.042 1.00 0.00 C ATOM 63 CE LYS A 5 5.124 -7.196 1.327 1.00 0.00 C ATOM 64 NZ LYS A 5 5.526 -8.582 1.006 1.00 0.00 N ATOM 0 H LYS A 5 2.041 -4.942 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 5 4.296 -4.614 -0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.773 -6.601 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.132 -6.626 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.204 -6.966 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.403 -8.241 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.413 -5.892 1.296 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.033 -7.557 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.733 -6.502 0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.329 -6.998 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.518 -8.728 1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.921 -9.248 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.422 -8.746 -0.016 1.00 0.00 H new ATOM 78 N SER A 6 5.198 -2.905 -1.881 1.00 0.00 N ATOM 79 CA SER A 6 6.019 -2.053 -2.675 1.00 0.00 C ATOM 80 C SER A 6 6.678 -1.078 -1.741 1.00 0.00 C ATOM 81 O SER A 6 6.271 -0.974 -0.575 1.00 0.00 O ATOM 82 CB SER A 6 5.149 -1.287 -3.698 1.00 0.00 C ATOM 83 OG SER A 6 4.149 -0.478 -3.043 1.00 0.00 O ATOM 0 H SER A 6 4.922 -2.487 -0.993 1.00 0.00 H new ATOM 0 HA SER A 6 6.762 -2.633 -3.223 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.785 -0.652 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.663 -1.997 -4.367 1.00 0.00 H new ATOM 0 HG SER A 6 4.573 0.317 -2.657 1.00 0.00 H new ATOM 89 N ILE A 7 7.671 -0.388 -2.214 1.00 0.00 N ATOM 90 CA ILE A 7 8.308 0.654 -1.461 1.00 0.00 C ATOM 91 C ILE A 7 8.221 1.924 -2.300 1.00 0.00 C ATOM 92 O ILE A 7 8.766 1.966 -3.416 1.00 0.00 O ATOM 93 CB ILE A 7 9.805 0.323 -1.150 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.936 -0.997 -0.353 1.00 0.00 C ATOM 95 CG2 ILE A 7 10.483 1.472 -0.399 1.00 0.00 C ATOM 96 CD1 ILE A 7 9.237 -0.996 1.001 1.00 0.00 C ATOM 0 H ILE A 7 8.067 -0.532 -3.143 1.00 0.00 H new ATOM 0 HA ILE A 7 7.808 0.769 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 7 10.314 0.194 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.531 -1.811 -0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.994 -1.210 -0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.522 1.212 -0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.447 2.376 -1.007 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.964 1.648 0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.383 -1.961 1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.657 -0.208 1.626 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.171 -0.818 0.860 1.00 0.00 H new ATOM 108 N PRO A 8 7.506 2.957 -1.836 1.00 0.00 N ATOM 109 CA PRO A 8 6.789 2.956 -0.549 1.00 0.00 C ATOM 110 C PRO A 8 5.468 2.159 -0.623 1.00 0.00 C ATOM 111 O PRO A 8 4.912 1.945 -1.723 1.00 0.00 O ATOM 112 CB PRO A 8 6.480 4.453 -0.317 1.00 0.00 C ATOM 113 CG PRO A 8 7.233 5.182 -1.378 1.00 0.00 C ATOM 114 CD PRO A 8 7.331 4.231 -2.522 1.00 0.00 C ATOM 0 HA PRO A 8 7.374 2.490 0.244 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.410 4.649 -0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.796 4.770 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.714 6.095 -1.670 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.222 5.476 -1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.434 4.242 -3.141 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.172 4.463 -3.175 1.00 0.00 H new ATOM 122 N PRO A 9 4.984 1.653 0.515 1.00 0.00 N ATOM 123 CA PRO A 9 3.720 0.936 0.566 1.00 0.00 C ATOM 124 C PRO A 9 2.530 1.882 0.396 1.00 0.00 C ATOM 125 O PRO A 9 2.459 2.947 1.029 1.00 0.00 O ATOM 126 CB PRO A 9 3.709 0.302 1.962 1.00 0.00 C ATOM 127 CG PRO A 9 4.619 1.148 2.782 1.00 0.00 C ATOM 128 CD PRO A 9 5.646 1.710 1.839 1.00 0.00 C ATOM 0 HA PRO A 9 3.632 0.203 -0.236 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.702 0.287 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.056 -0.731 1.928 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.066 1.948 3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.094 0.559 3.567 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.917 2.731 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.564 1.123 1.852 1.00 0.00 H new ATOM 136 N ARG A 10 1.631 1.516 -0.468 1.00 0.00 N ATOM 137 CA ARG A 10 0.452 2.286 -0.700 1.00 0.00 C ATOM 138 C ARG A 10 -0.645 1.674 0.141 1.00 0.00 C ATOM 139 O ARG A 10 -1.040 0.528 -0.085 1.00 0.00 O ATOM 140 CB ARG A 10 0.097 2.254 -2.197 1.00 0.00 C ATOM 141 CG ARG A 10 -0.970 3.251 -2.630 1.00 0.00 C ATOM 142 CD ARG A 10 -0.556 4.675 -2.273 1.00 0.00 C ATOM 143 NE ARG A 10 0.799 5.000 -2.757 1.00 0.00 N ATOM 144 CZ ARG A 10 1.732 5.669 -2.052 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.462 6.110 -0.826 1.00 0.00 N ATOM 146 NH2 ARG A 10 2.937 5.874 -2.576 1.00 0.00 N ATOM 0 H ARG A 10 1.698 0.670 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 10 0.593 3.331 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.003 2.442 -2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.241 1.250 -2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.132 3.173 -3.705 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.917 3.010 -2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.271 5.377 -2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.594 4.802 -1.191 1.00 0.00 H new ATOM 0 HE ARG A 10 1.049 4.695 -3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.544 5.942 -0.414 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.173 6.616 -0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.153 5.525 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.645 6.380 -2.044 1.00 0.00 H new ATOM 160 N CYS A 11 -1.077 2.391 1.137 1.00 0.00 N ATOM 161 CA CYS A 11 -2.055 1.882 2.053 1.00 0.00 C ATOM 162 C CYS A 11 -3.415 2.490 1.817 1.00 0.00 C ATOM 163 O CYS A 11 -3.580 3.714 1.780 1.00 0.00 O ATOM 164 CB CYS A 11 -1.607 2.073 3.500 1.00 0.00 C ATOM 165 SG CYS A 11 -0.051 1.203 3.922 1.00 0.00 S ATOM 0 H CYS A 11 -0.763 3.341 1.337 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.145 0.811 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.479 3.138 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.398 1.723 4.163 1.00 0.00 H new ATOM 170 N PHE A 12 -4.362 1.631 1.608 1.00 0.00 N ATOM 171 CA PHE A 12 -5.738 1.986 1.416 1.00 0.00 C ATOM 172 C PHE A 12 -6.404 2.022 2.789 1.00 0.00 C ATOM 173 O PHE A 12 -6.032 1.221 3.666 1.00 0.00 O ATOM 174 CB PHE A 12 -6.419 0.946 0.517 1.00 0.00 C ATOM 175 CG PHE A 12 -5.808 0.809 -0.861 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.699 -0.001 -1.078 1.00 0.00 C ATOM 177 CD2 PHE A 12 -6.350 1.479 -1.935 1.00 0.00 C ATOM 178 CE1 PHE A 12 -4.149 -0.130 -2.336 1.00 0.00 C ATOM 179 CE2 PHE A 12 -5.805 1.356 -3.195 1.00 0.00 C ATOM 180 CZ PHE A 12 -4.702 0.551 -3.396 1.00 0.00 C ATOM 0 H PHE A 12 -4.195 0.626 1.564 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.824 2.959 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.384 -0.024 1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.471 1.211 0.409 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.262 -0.537 -0.249 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.214 2.110 -1.788 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.287 -0.763 -2.489 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.242 1.890 -4.026 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.274 0.456 -4.383 1.00 0.00 H new ATOM 190 N PRO A 13 -7.403 2.913 2.991 1.00 0.00 N ATOM 191 CA PRO A 13 -8.047 3.141 4.305 1.00 0.00 C ATOM 192 C PRO A 13 -8.657 1.888 4.934 1.00 0.00 C ATOM 193 O PRO A 13 -8.751 1.788 6.159 1.00 0.00 O ATOM 194 CB PRO A 13 -9.151 4.172 4.000 1.00 0.00 C ATOM 195 CG PRO A 13 -9.340 4.109 2.522 1.00 0.00 C ATOM 196 CD PRO A 13 -7.997 3.776 1.952 1.00 0.00 C ATOM 0 HA PRO A 13 -7.309 3.471 5.036 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.074 3.929 4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.856 5.172 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.077 3.352 2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.705 5.060 2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.081 3.259 0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.398 4.670 1.779 1.00 0.00 H new ATOM 204 N ASP A 14 -9.021 0.921 4.110 1.00 0.00 N ATOM 205 CA ASP A 14 -9.680 -0.281 4.596 1.00 0.00 C ATOM 206 C ASP A 14 -8.676 -1.272 5.179 1.00 0.00 C ATOM 207 O ASP A 14 -9.067 -2.274 5.781 1.00 0.00 O ATOM 208 CB ASP A 14 -10.520 -0.945 3.496 1.00 0.00 C ATOM 209 CG ASP A 14 -9.702 -1.599 2.413 1.00 0.00 C ATOM 210 OD1 ASP A 14 -9.881 -2.821 2.182 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.884 -0.911 1.762 1.00 0.00 O ATOM 0 H ASP A 14 -8.872 0.944 3.101 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.354 0.024 5.396 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.168 -1.694 3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.168 -0.194 3.044 1.00 0.00 H new