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= -0.0162 (180deg=-0.0162) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00143 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.843 -3.242 -0.326 1.00 33.03 N ATOM 2 CA GLY A 1 -9.537 -3.859 0.951 1.00 74.32 C ATOM 3 C GLY A 1 -8.156 -4.484 0.977 1.00 52.00 C ATOM 4 O GLY A 1 -7.602 -4.736 2.048 1.00 55.32 O ATOM 0 H2 GLY A 1 -10.797 -2.830 -0.293 1.00 33.03 H new ATOM 0 HA2 GLY A 1 -9.608 -3.110 1.739 1.00 74.32 H new ATOM 0 HA3 GLY A 1 -10.283 -4.623 1.170 1.00 74.32 H new ATOM 8 N ILE A 2 -7.600 -4.735 -0.202 1.00 13.32 N ATOM 9 CA ILE A 2 -6.275 -5.335 -0.310 1.00 22.22 C ATOM 10 C ILE A 2 -5.186 -4.326 0.040 1.00 60.35 C ATOM 11 O ILE A 2 -5.335 -3.127 -0.197 1.00 43.34 O ATOM 12 CB ILE A 2 -6.018 -5.880 -1.727 1.00 25.01 C ATOM 13 CG1 ILE A 2 -6.308 -4.802 -2.773 1.00 10.21 C ATOM 14 CG2 ILE A 2 -6.869 -7.115 -1.982 1.00 62.11 C ATOM 15 CD1 ILE A 2 -5.711 -5.101 -4.131 1.00 70.11 C ATOM 0 H ILE A 2 -8.046 -4.533 -1.097 1.00 13.32 H new ATOM 0 HA ILE A 2 -6.243 -6.162 0.399 1.00 22.22 H new ATOM 0 HB ILE A 2 -4.968 -6.163 -1.806 1.00 25.01 H new ATOM 0 HG12 ILE A 2 -7.387 -4.689 -2.877 1.00 10.21 H new ATOM 0 HG13 ILE A 2 -5.920 -3.848 -2.417 1.00 10.21 H new ATOM 0 HG21 ILE A 2 -6.676 -7.488 -2.988 1.00 62.11 H new ATOM 0 HG22 ILE A 2 -6.618 -7.886 -1.254 1.00 62.11 H new ATOM 0 HG23 ILE A 2 -7.924 -6.856 -1.887 1.00 62.11 H new ATOM 0 HD11 ILE A 2 -5.957 -4.295 -4.822 1.00 70.11 H new ATOM 0 HD12 ILE A 2 -4.628 -5.185 -4.042 1.00 70.11 H new ATOM 0 HD13 ILE A 2 -6.118 -6.039 -4.509 1.00 70.11 H new ATOM 27 N CYS A 3 -4.089 -4.821 0.604 1.00 74.14 N ATOM 28 CA CYS A 3 -2.973 -3.966 0.987 1.00 44.33 C ATOM 29 C CYS A 3 -1.660 -4.496 0.416 1.00 74.53 C ATOM 30 O CYS A 3 -1.395 -5.698 0.456 1.00 32.01 O ATOM 31 CB CYS A 3 -2.877 -3.868 2.511 1.00 10.34 C ATOM 32 SG CYS A 3 -3.841 -2.501 3.230 1.00 23.32 S ATOM 0 H CYS A 3 -3.950 -5.811 0.806 1.00 74.14 H new ATOM 0 HA CYS A 3 -3.152 -2.972 0.577 1.00 44.33 H new ATOM 0 HB2 CYS A 3 -3.218 -4.807 2.947 1.00 10.34 H new ATOM 0 HB3 CYS A 3 -1.831 -3.747 2.791 1.00 10.34 H new ATOM 37 N PHE A 4 -0.843 -3.593 -0.114 1.00 23.30 N ATOM 38 CA PHE A 4 0.441 -3.969 -0.693 1.00 61.54 C ATOM 39 C PHE A 4 1.468 -2.856 -0.507 1.00 5.11 C ATOM 40 O PHE A 4 1.185 -1.684 -0.758 1.00 74.02 O ATOM 41 CB PHE A 4 0.279 -4.286 -2.180 1.00 3.45 C ATOM 42 CG PHE A 4 -0.203 -3.119 -2.994 1.00 3.11 C ATOM 43 CD1 PHE A 4 -1.557 -2.843 -3.097 1.00 3.14 C ATOM 44 CD2 PHE A 4 0.697 -2.298 -3.654 1.00 1.34 C ATOM 45 CE1 PHE A 4 -2.005 -1.769 -3.844 1.00 62.12 C ATOM 46 CE2 PHE A 4 0.255 -1.224 -4.402 1.00 23.33 C ATOM 47 CZ PHE A 4 -1.097 -0.959 -4.498 1.00 71.22 C ATOM 0 H PHE A 4 -1.047 -2.595 -0.155 1.00 23.30 H new ATOM 0 HA PHE A 4 0.799 -4.859 -0.176 1.00 61.54 H new ATOM 0 HB2 PHE A 4 1.236 -4.625 -2.577 1.00 3.45 H new ATOM 0 HB3 PHE A 4 -0.423 -5.112 -2.293 1.00 3.45 H new ATOM 0 HD1 PHE A 4 -2.271 -3.474 -2.588 1.00 3.14 H new ATOM 0 HD2 PHE A 4 1.756 -2.500 -3.583 1.00 1.34 H new ATOM 0 HE1 PHE A 4 -3.063 -1.564 -3.916 1.00 62.12 H new ATOM 0 HE2 PHE A 4 0.967 -0.592 -4.912 1.00 23.33 H new ATOM 0 HZ PHE A 4 -1.444 -0.120 -5.083 1.00 71.22 H new ATOM 57 N LYS A 5 2.664 -3.231 -0.063 1.00 35.24 N ATOM 58 CA LYS A 5 3.736 -2.267 0.157 1.00 74.33 C ATOM 59 C LYS A 5 4.556 -2.066 -1.114 1.00 60.25 C ATOM 60 O LYS A 5 5.003 -3.031 -1.733 1.00 51.35 O ATOM 61 CB LYS A 5 4.645 -2.736 1.296 1.00 32.52 C ATOM 62 CG LYS A 5 5.387 -4.025 0.990 1.00 34.54 C ATOM 63 CD LYS A 5 5.917 -4.676 2.256 1.00 63.44 C ATOM 64 CE LYS A 5 7.300 -4.153 2.615 1.00 14.44 C ATOM 65 NZ LYS A 5 7.650 -4.438 4.034 1.00 53.35 N ATOM 0 H LYS A 5 2.915 -4.196 0.151 1.00 35.24 H new ATOM 0 HA LYS A 5 3.284 -1.314 0.431 1.00 74.33 H new ATOM 0 HB2 LYS A 5 5.370 -1.953 1.517 1.00 32.52 H new ATOM 0 HB3 LYS A 5 4.044 -2.877 2.195 1.00 32.52 H new ATOM 0 HG2 LYS A 5 4.720 -4.717 0.476 1.00 34.54 H new ATOM 0 HG3 LYS A 5 6.215 -3.817 0.312 1.00 34.54 H new ATOM 0 HD2 LYS A 5 5.229 -4.485 3.080 1.00 63.44 H new ATOM 0 HD3 LYS A 5 5.959 -5.757 2.120 1.00 63.44 H new ATOM 0 HE2 LYS A 5 8.042 -4.609 1.959 1.00 14.44 H new ATOM 0 HE3 LYS A 5 7.338 -3.078 2.441 1.00 14.44 H new ATOM 0 HZ1 LYS A 5 8.599 -4.066 4.239 1.00 53.35 H new ATOM 0 HZ2 LYS A 5 6.957 -3.982 4.661 1.00 53.35 H new ATOM 0 HZ3 LYS A 5 7.639 -5.465 4.195 1.00 53.35 H new ATOM 79 N ASP A 6 4.751 -0.809 -1.493 1.00 13.21 N ATOM 80 CA ASP A 6 5.520 -0.482 -2.689 1.00 40.03 C ATOM 81 C ASP A 6 7.002 -0.779 -2.478 1.00 34.14 C ATOM 82 O ASP A 6 7.484 -0.890 -1.352 1.00 43.02 O ATOM 83 CB ASP A 6 5.329 0.991 -3.056 1.00 11.42 C ATOM 84 CG ASP A 6 4.153 1.206 -3.988 1.00 63.33 C ATOM 85 OD1 ASP A 6 4.229 0.764 -5.153 1.00 14.44 O ATOM 86 OD2 ASP A 6 3.156 1.818 -3.551 1.00 55.23 O ATOM 0 H ASP A 6 4.388 0.001 -0.990 1.00 13.21 H new ATOM 0 HA ASP A 6 5.156 -1.102 -3.508 1.00 40.03 H new ATOM 0 HB2 ASP A 6 5.180 1.573 -2.147 1.00 11.42 H new ATOM 0 HB3 ASP A 6 6.237 1.366 -3.529 1.00 11.42 H new ATOM 91 N PRO A 7 7.742 -0.911 -3.590 1.00 44.04 N ATOM 92 CA PRO A 7 9.180 -1.198 -3.554 1.00 71.33 C ATOM 93 C PRO A 7 9.993 -0.017 -3.034 1.00 13.23 C ATOM 94 O PRO A 7 11.144 -0.175 -2.627 1.00 41.13 O ATOM 95 CB PRO A 7 9.522 -1.480 -5.019 1.00 20.31 C ATOM 96 CG PRO A 7 8.485 -0.747 -5.798 1.00 65.11 C ATOM 97 CD PRO A 7 7.233 -0.791 -4.966 1.00 1.43 C ATOM 0 HA PRO A 7 9.415 -2.023 -2.881 1.00 71.33 H new ATOM 0 HB2 PRO A 7 10.524 -1.130 -5.266 1.00 20.31 H new ATOM 0 HB3 PRO A 7 9.496 -2.548 -5.233 1.00 20.31 H new ATOM 0 HG2 PRO A 7 8.793 0.282 -5.986 1.00 65.11 H new ATOM 0 HG3 PRO A 7 8.324 -1.214 -6.770 1.00 65.11 H new ATOM 0 HD2 PRO A 7 6.633 0.110 -5.095 1.00 1.43 H new ATOM 0 HD3 PRO A 7 6.601 -1.637 -5.236 1.00 1.43 H new ATOM 105 N PHE A 8 9.388 1.166 -3.053 1.00 41.03 N ATOM 106 CA PHE A 8 10.057 2.374 -2.584 1.00 24.21 C ATOM 107 C PHE A 8 10.117 2.406 -1.060 1.00 62.14 C ATOM 108 O PHE A 8 10.954 3.092 -0.474 1.00 14.40 O ATOM 109 CB PHE A 8 9.333 3.618 -3.103 1.00 21.30 C ATOM 110 CG PHE A 8 9.230 3.670 -4.600 1.00 3.13 C ATOM 111 CD1 PHE A 8 10.357 3.882 -5.378 1.00 42.51 C ATOM 112 CD2 PHE A 8 8.007 3.511 -5.230 1.00 55.33 C ATOM 113 CE1 PHE A 8 10.268 3.930 -6.756 1.00 74.41 C ATOM 114 CE2 PHE A 8 7.910 3.558 -6.609 1.00 63.24 C ATOM 115 CZ PHE A 8 9.041 3.769 -7.372 1.00 62.20 C ATOM 0 H PHE A 8 8.436 1.314 -3.388 1.00 41.03 H new ATOM 0 HA PHE A 8 11.076 2.368 -2.970 1.00 24.21 H new ATOM 0 HB2 PHE A 8 8.330 3.650 -2.676 1.00 21.30 H new ATOM 0 HB3 PHE A 8 9.857 4.507 -2.752 1.00 21.30 H new ATOM 0 HD1 PHE A 8 11.317 4.011 -4.901 1.00 42.51 H new ATOM 0 HD2 PHE A 8 7.119 3.348 -4.638 1.00 55.33 H new ATOM 0 HE1 PHE A 8 11.155 4.093 -7.350 1.00 74.41 H new ATOM 0 HE2 PHE A 8 6.951 3.430 -7.088 1.00 63.24 H new ATOM 0 HZ PHE A 8 8.967 3.808 -8.449 1.00 62.20 H new ATOM 125 N GLY A 9 9.222 1.657 -0.422 1.00 1.03 N ATOM 126 CA GLY A 9 9.189 1.614 1.028 1.00 71.21 C ATOM 127 C GLY A 9 7.913 2.202 1.597 1.00 71.03 C ATOM 128 O GLY A 9 7.552 1.928 2.742 1.00 61.10 O ATOM 0 H GLY A 9 8.519 1.079 -0.884 1.00 1.03 H new ATOM 0 HA2 GLY A 9 9.289 0.581 1.360 1.00 71.21 H new ATOM 0 HA3 GLY A 9 10.045 2.160 1.424 1.00 71.21 H new ATOM 132 N SER A 10 7.228 3.012 0.797 1.00 73.51 N ATOM 133 CA SER A 10 5.987 3.643 1.229 1.00 30.44 C ATOM 134 C SER A 10 4.851 2.627 1.288 1.00 1.32 C ATOM 135 O SER A 10 4.815 1.672 0.512 1.00 32.11 O ATOM 136 CB SER A 10 5.615 4.786 0.282 1.00 71.32 C ATOM 137 OG SER A 10 5.657 4.363 -1.069 1.00 13.55 O ATOM 0 H SER A 10 7.512 3.247 -0.154 1.00 73.51 H new ATOM 0 HA SER A 10 6.143 4.045 2.230 1.00 30.44 H new ATOM 0 HB2 SER A 10 4.616 5.150 0.521 1.00 71.32 H new ATOM 0 HB3 SER A 10 6.301 5.620 0.427 1.00 71.32 H new ATOM 0 HG SER A 10 5.414 5.111 -1.654 1.00 13.55 H new ATOM 143 N THR A 11 3.923 2.839 2.216 1.00 60.01 N ATOM 144 CA THR A 11 2.786 1.942 2.379 1.00 41.34 C ATOM 145 C THR A 11 1.599 2.400 1.539 1.00 62.11 C ATOM 146 O THR A 11 1.211 3.568 1.580 1.00 1.11 O ATOM 147 CB THR A 11 2.351 1.848 3.854 1.00 42.43 C ATOM 148 OG1 THR A 11 1.254 0.936 3.984 1.00 22.34 O ATOM 149 CG2 THR A 11 1.949 3.214 4.388 1.00 0.43 C ATOM 0 H THR A 11 3.937 3.625 2.866 1.00 60.01 H new ATOM 0 HA THR A 11 3.109 0.958 2.040 1.00 41.34 H new ATOM 0 HB THR A 11 3.197 1.483 4.437 1.00 42.43 H new ATOM 0 HG1 THR A 11 0.984 0.880 4.925 1.00 22.34 H new ATOM 0 HG21 THR A 11 1.646 3.122 5.431 1.00 0.43 H new ATOM 0 HG22 THR A 11 2.796 3.897 4.315 1.00 0.43 H new ATOM 0 HG23 THR A 11 1.117 3.604 3.801 1.00 0.43 H new ATOM 157 N LEU A 12 1.025 1.473 0.780 1.00 23.12 N ATOM 158 CA LEU A 12 -0.120 1.782 -0.070 1.00 25.22 C ATOM 159 C LEU A 12 -1.217 0.735 0.092 1.00 51.45 C ATOM 160 O LEU A 12 -0.937 -0.441 0.328 1.00 65.14 O ATOM 161 CB LEU A 12 0.314 1.861 -1.534 1.00 21.42 C ATOM 162 CG LEU A 12 -0.493 2.809 -2.423 1.00 53.14 C ATOM 163 CD1 LEU A 12 -0.306 4.249 -1.975 1.00 24.44 C ATOM 164 CD2 LEU A 12 -0.090 2.645 -3.881 1.00 51.10 C ATOM 0 H LEU A 12 1.333 0.502 0.736 1.00 23.12 H new ATOM 0 HA LEU A 12 -0.519 2.749 0.237 1.00 25.22 H new ATOM 0 HB2 LEU A 12 1.360 2.167 -1.566 1.00 21.42 H new ATOM 0 HB3 LEU A 12 0.261 0.860 -1.962 1.00 21.42 H new ATOM 0 HG LEU A 12 -1.549 2.555 -2.328 1.00 53.14 H new ATOM 0 HD11 LEU A 12 -0.887 4.909 -2.619 1.00 24.44 H new ATOM 0 HD12 LEU A 12 -0.645 4.356 -0.945 1.00 24.44 H new ATOM 0 HD13 LEU A 12 0.749 4.516 -2.040 1.00 24.44 H new ATOM 0 HD21 LEU A 12 -0.674 3.327 -4.499 1.00 51.10 H new ATOM 0 HD22 LEU A 12 0.970 2.872 -3.993 1.00 51.10 H new ATOM 0 HD23 LEU A 12 -0.277 1.619 -4.197 1.00 51.10 H new ATOM 176 N CYS A 13 -2.466 1.168 -0.038 1.00 65.51 N ATOM 177 CA CYS A 13 -3.606 0.269 0.092 1.00 72.02 C ATOM 178 C CYS A 13 -4.669 0.583 -0.957 1.00 0.10 C ATOM 179 O CYS A 13 -4.863 1.739 -1.332 1.00 43.11 O ATOM 180 CB CYS A 13 -4.210 0.375 1.494 1.00 3.55 C ATOM 181 SG CYS A 13 -3.268 -0.510 2.778 1.00 11.24 S ATOM 0 H CYS A 13 -2.715 2.138 -0.234 1.00 65.51 H new ATOM 0 HA CYS A 13 -3.253 -0.750 -0.068 1.00 72.02 H new ATOM 0 HB2 CYS A 13 -4.279 1.427 1.770 1.00 3.55 H new ATOM 0 HB3 CYS A 13 -5.227 -0.016 1.470 1.00 3.55 H new ATOM 186 N ALA A 14 -5.354 -0.454 -1.426 1.00 73.44 N ATOM 187 CA ALA A 14 -6.400 -0.289 -2.428 1.00 4.35 C ATOM 188 C ALA A 14 -7.761 -0.086 -1.774 1.00 23.21 C ATOM 189 O ALA A 14 -7.968 -0.405 -0.603 1.00 30.24 O ATOM 190 CB ALA A 14 -6.433 -1.493 -3.359 1.00 64.23 C ATOM 0 H ALA A 14 -5.204 -1.418 -1.128 1.00 73.44 H new ATOM 0 HA ALA A 14 -6.172 0.603 -3.012 1.00 4.35 H new ATOM 0 HB1 ALA A 14 -7.219 -1.357 -4.102 1.00 64.23 H new ATOM 0 HB2 ALA A 14 -5.471 -1.591 -3.862 1.00 64.23 H new ATOM 0 HB3 ALA A 14 -6.633 -2.395 -2.781 1.00 64.23 H new ATOM 196 N PRO A 15 -8.715 0.458 -2.546 1.00 44.24 N ATOM 197 CA PRO A 15 -10.074 0.716 -2.061 1.00 41.23 C ATOM 198 C PRO A 15 -10.859 -0.570 -1.827 1.00 30.04 C ATOM 199 O PRO A 15 -11.795 -0.599 -1.029 1.00 74.20 O ATOM 200 CB PRO A 15 -10.705 1.530 -3.194 1.00 63.54 C ATOM 201 CG PRO A 15 -9.942 1.140 -4.412 1.00 20.50 C ATOM 202 CD PRO A 15 -8.538 0.862 -3.951 1.00 62.41 C ATOM 0 HA PRO A 15 -10.074 1.228 -1.099 1.00 41.23 H new ATOM 0 HB2 PRO A 15 -11.766 1.302 -3.302 1.00 63.54 H new ATOM 0 HB3 PRO A 15 -10.626 2.600 -3.004 1.00 63.54 H new ATOM 0 HG2 PRO A 15 -10.380 0.259 -4.881 1.00 20.50 H new ATOM 0 HG3 PRO A 15 -9.958 1.938 -5.154 1.00 20.50 H new ATOM 0 HD2 PRO A 15 -8.070 0.073 -4.540 1.00 62.41 H new ATOM 0 HD3 PRO A 15 -7.904 1.744 -4.039 1.00 62.41 H new ATOM 210 N ASP A 16 -10.472 -1.630 -2.528 1.00 21.42 N ATOM 211 CA ASP A 16 -11.140 -2.919 -2.395 1.00 1.24 C ATOM 212 C ASP A 16 -10.402 -3.814 -1.405 1.00 70.35 C ATOM 213 O ASP A 16 -10.603 -5.029 -1.382 1.00 62.23 O ATOM 214 CB ASP A 16 -11.233 -3.612 -3.756 1.00 22.25 C ATOM 215 CG ASP A 16 -9.888 -4.112 -4.244 1.00 23.20 C ATOM 216 OD1 ASP A 16 -8.973 -3.279 -4.417 1.00 61.24 O ATOM 217 OD2 ASP A 16 -9.749 -5.335 -4.454 1.00 55.43 O ATOM 0 H ASP A 16 -9.699 -1.622 -3.194 1.00 21.42 H new ATOM 0 HA ASP A 16 -12.147 -2.741 -2.016 1.00 1.24 H new ATOM 0 HB2 ASP A 16 -11.926 -4.451 -3.687 1.00 22.25 H new ATOM 0 HB3 ASP A 16 -11.646 -2.917 -4.487 1.00 22.25 H new