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 H2 : 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= -0.0262 (180deg=-0.0262) USER MOD Single : A 5 LYS NZ :NH3+ -140:sc= -0.166 (180deg=-1.51!) USER MOD Single : A 10 SER OG : rot 180:sc= 0.031 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.717 -3.696 0.390 1.00 20.15 N ATOM 2 CA GLY A 1 -8.875 -4.412 1.330 1.00 52.43 C ATOM 3 C GLY A 1 -7.606 -4.936 0.688 1.00 50.24 C ATOM 4 O GLY A 1 -6.965 -5.846 1.216 1.00 63.23 O ATOM 0 H1 GLY A 1 -10.571 -3.358 0.877 1.00 20.15 H new ATOM 0 HA2 GLY A 1 -8.614 -3.751 2.156 1.00 52.43 H new ATOM 0 HA3 GLY A 1 -9.435 -5.246 1.753 1.00 52.43 H new ATOM 8 N ILE A 2 -7.242 -4.363 -0.454 1.00 14.33 N ATOM 9 CA ILE A 2 -6.041 -4.780 -1.168 1.00 21.43 C ATOM 10 C ILE A 2 -4.881 -3.830 -0.892 1.00 31.12 C ATOM 11 O ILE A 2 -4.883 -2.681 -1.338 1.00 74.34 O ATOM 12 CB ILE A 2 -6.284 -4.845 -2.688 1.00 71.23 C ATOM 13 CG1 ILE A 2 -7.498 -5.725 -2.994 1.00 51.14 C ATOM 14 CG2 ILE A 2 -5.048 -5.374 -3.400 1.00 64.32 C ATOM 15 CD1 ILE A 2 -7.361 -7.143 -2.484 1.00 71.45 C ATOM 0 H ILE A 2 -7.761 -3.609 -0.905 1.00 14.33 H new ATOM 0 HA ILE A 2 -5.788 -5.776 -0.805 1.00 21.43 H new ATOM 0 HB ILE A 2 -6.486 -3.838 -3.052 1.00 71.23 H new ATOM 0 HG12 ILE A 2 -8.385 -5.272 -2.551 1.00 51.14 H new ATOM 0 HG13 ILE A 2 -7.657 -5.749 -4.072 1.00 51.14 H new ATOM 0 HG21 ILE A 2 -5.235 -5.414 -4.473 1.00 64.32 H new ATOM 0 HG22 ILE A 2 -4.204 -4.713 -3.203 1.00 64.32 H new ATOM 0 HG23 ILE A 2 -4.818 -6.375 -3.034 1.00 64.32 H new ATOM 0 HD11 ILE A 2 -8.258 -7.709 -2.736 1.00 71.45 H new ATOM 0 HD12 ILE A 2 -6.493 -7.614 -2.946 1.00 71.45 H new ATOM 0 HD13 ILE A 2 -7.233 -7.130 -1.402 1.00 71.45 H new ATOM 27 N CYS A 3 -3.888 -4.316 -0.154 1.00 74.21 N ATOM 28 CA CYS A 3 -2.720 -3.513 0.182 1.00 5.04 C ATOM 29 C CYS A 3 -1.517 -3.920 -0.666 1.00 73.13 C ATOM 30 O CYS A 3 -1.306 -5.103 -0.933 1.00 1.43 O ATOM 31 CB CYS A 3 -2.383 -3.659 1.667 1.00 32.13 C ATOM 32 SG CYS A 3 -3.209 -2.439 2.740 1.00 3.43 S ATOM 0 H CYS A 3 -3.870 -5.264 0.223 1.00 74.21 H new ATOM 0 HA CYS A 3 -2.956 -2.470 -0.029 1.00 5.04 H new ATOM 0 HB2 CYS A 3 -2.659 -4.661 1.995 1.00 32.13 H new ATOM 0 HB3 CYS A 3 -1.304 -3.568 1.795 1.00 32.13 H new ATOM 37 N PHE A 4 -0.734 -2.932 -1.084 1.00 44.43 N ATOM 38 CA PHE A 4 0.447 -3.187 -1.901 1.00 44.10 C ATOM 39 C PHE A 4 1.722 -2.824 -1.145 1.00 60.35 C ATOM 40 O PHE A 4 1.789 -1.790 -0.479 1.00 44.21 O ATOM 41 CB PHE A 4 0.372 -2.392 -3.206 1.00 50.33 C ATOM 42 CG PHE A 4 -0.906 -2.607 -3.966 1.00 11.20 C ATOM 43 CD1 PHE A 4 -1.184 -3.835 -4.545 1.00 31.34 C ATOM 44 CD2 PHE A 4 -1.828 -1.581 -4.101 1.00 43.33 C ATOM 45 CE1 PHE A 4 -2.359 -4.036 -5.245 1.00 60.41 C ATOM 46 CE2 PHE A 4 -3.004 -1.777 -4.799 1.00 21.11 C ATOM 47 CZ PHE A 4 -3.270 -3.005 -5.373 1.00 32.32 C ATOM 0 H PHE A 4 -0.895 -1.948 -0.871 1.00 44.43 H new ATOM 0 HA PHE A 4 0.474 -4.252 -2.132 1.00 44.10 H new ATOM 0 HB2 PHE A 4 0.478 -1.331 -2.982 1.00 50.33 H new ATOM 0 HB3 PHE A 4 1.214 -2.670 -3.840 1.00 50.33 H new ATOM 0 HD1 PHE A 4 -0.475 -4.644 -4.448 1.00 31.34 H new ATOM 0 HD2 PHE A 4 -1.625 -0.618 -3.656 1.00 43.33 H new ATOM 0 HE1 PHE A 4 -2.565 -4.998 -5.691 1.00 60.41 H new ATOM 0 HE2 PHE A 4 -3.715 -0.970 -4.896 1.00 21.11 H new ATOM 0 HZ PHE A 4 -4.188 -3.159 -5.921 1.00 32.32 H new ATOM 57 N LYS A 5 2.730 -3.682 -1.250 1.00 43.35 N ATOM 58 CA LYS A 5 4.004 -3.454 -0.577 1.00 70.25 C ATOM 59 C LYS A 5 5.120 -3.220 -1.590 1.00 11.11 C ATOM 60 O LYS A 5 5.689 -4.168 -2.131 1.00 43.32 O ATOM 61 CB LYS A 5 4.353 -4.647 0.316 1.00 41.44 C ATOM 62 CG LYS A 5 5.333 -4.309 1.427 1.00 35.04 C ATOM 63 CD LYS A 5 5.678 -5.534 2.257 1.00 33.21 C ATOM 64 CE LYS A 5 6.743 -6.384 1.581 1.00 64.50 C ATOM 65 NZ LYS A 5 6.146 -7.408 0.681 1.00 12.04 N ATOM 0 H LYS A 5 2.690 -4.543 -1.795 1.00 43.35 H new ATOM 0 HA LYS A 5 3.905 -2.562 0.041 1.00 70.25 H new ATOM 0 HB2 LYS A 5 3.437 -5.040 0.758 1.00 41.44 H new ATOM 0 HB3 LYS A 5 4.775 -5.441 -0.301 1.00 41.44 H new ATOM 0 HG2 LYS A 5 6.243 -3.892 0.996 1.00 35.04 H new ATOM 0 HG3 LYS A 5 4.904 -3.541 2.071 1.00 35.04 H new ATOM 0 HD2 LYS A 5 6.030 -5.221 3.240 1.00 33.21 H new ATOM 0 HD3 LYS A 5 4.780 -6.132 2.416 1.00 33.21 H new ATOM 0 HE2 LYS A 5 7.411 -5.741 1.007 1.00 64.50 H new ATOM 0 HE3 LYS A 5 7.350 -6.877 2.340 1.00 64.50 H new ATOM 0 HZ1 LYS A 5 6.672 -8.300 0.773 1.00 12.04 H new ATOM 0 HZ2 LYS A 5 5.152 -7.564 0.944 1.00 12.04 H new ATOM 0 HZ3 LYS A 5 6.196 -7.077 -0.303 1.00 12.04 H new ATOM 79 N ASP A 6 5.427 -1.952 -1.841 1.00 4.32 N ATOM 80 CA ASP A 6 6.478 -1.593 -2.787 1.00 41.43 C ATOM 81 C ASP A 6 7.846 -1.617 -2.114 1.00 44.10 C ATOM 82 O ASP A 6 7.965 -1.558 -0.890 1.00 55.45 O ATOM 83 CB ASP A 6 6.210 -0.208 -3.378 1.00 63.12 C ATOM 84 CG ASP A 6 5.348 -0.266 -4.623 1.00 31.24 C ATOM 85 OD1 ASP A 6 4.373 -1.046 -4.635 1.00 42.23 O ATOM 86 OD2 ASP A 6 5.648 0.469 -5.586 1.00 41.31 O ATOM 0 H ASP A 6 4.964 -1.156 -1.403 1.00 4.32 H new ATOM 0 HA ASP A 6 6.476 -2.329 -3.591 1.00 41.43 H new ATOM 0 HB2 ASP A 6 5.720 0.414 -2.629 1.00 63.12 H new ATOM 0 HB3 ASP A 6 7.159 0.271 -3.619 1.00 63.12 H new ATOM 91 N PRO A 7 8.907 -1.707 -2.932 1.00 23.32 N ATOM 92 CA PRO A 7 10.286 -1.741 -2.438 1.00 45.42 C ATOM 93 C PRO A 7 10.726 -0.404 -1.853 1.00 0.01 C ATOM 94 O PRO A 7 11.684 -0.337 -1.082 1.00 3.13 O ATOM 95 CB PRO A 7 11.103 -2.072 -3.689 1.00 72.14 C ATOM 96 CG PRO A 7 10.269 -1.588 -4.824 1.00 2.32 C ATOM 97 CD PRO A 7 8.839 -1.781 -4.401 1.00 5.23 C ATOM 0 HA PRO A 7 10.411 -2.460 -1.628 1.00 45.42 H new ATOM 0 HB2 PRO A 7 12.073 -1.576 -3.671 1.00 72.14 H new ATOM 0 HB3 PRO A 7 11.294 -3.142 -3.766 1.00 72.14 H new ATOM 0 HG2 PRO A 7 10.474 -0.539 -5.039 1.00 2.32 H new ATOM 0 HG3 PRO A 7 10.486 -2.148 -5.734 1.00 2.32 H new ATOM 0 HD2 PRO A 7 8.190 -1.008 -4.813 1.00 5.23 H new ATOM 0 HD3 PRO A 7 8.446 -2.740 -4.738 1.00 5.23 H new ATOM 105 N PHE A 8 10.022 0.660 -2.224 1.00 71.31 N ATOM 106 CA PHE A 8 10.340 1.997 -1.737 1.00 71.32 C ATOM 107 C PHE A 8 9.882 2.172 -0.291 1.00 10.45 C ATOM 108 O PHE A 8 10.387 3.031 0.431 1.00 54.14 O ATOM 109 CB PHE A 8 9.683 3.056 -2.623 1.00 15.14 C ATOM 110 CG PHE A 8 10.377 3.251 -3.941 1.00 44.43 C ATOM 111 CD1 PHE A 8 10.031 2.483 -5.041 1.00 41.21 C ATOM 112 CD2 PHE A 8 11.377 4.199 -4.079 1.00 62.12 C ATOM 113 CE1 PHE A 8 10.668 2.659 -6.255 1.00 23.13 C ATOM 114 CE2 PHE A 8 12.018 4.381 -5.290 1.00 71.35 C ATOM 115 CZ PHE A 8 11.664 3.609 -6.379 1.00 74.43 C ATOM 0 H PHE A 8 9.226 0.622 -2.861 1.00 71.31 H new ATOM 0 HA PHE A 8 11.422 2.122 -1.775 1.00 71.32 H new ATOM 0 HB2 PHE A 8 8.646 2.773 -2.806 1.00 15.14 H new ATOM 0 HB3 PHE A 8 9.664 4.005 -2.088 1.00 15.14 H new ATOM 0 HD1 PHE A 8 9.254 1.738 -4.949 1.00 41.21 H new ATOM 0 HD2 PHE A 8 11.660 4.804 -3.230 1.00 62.12 H new ATOM 0 HE1 PHE A 8 10.388 2.055 -7.105 1.00 23.13 H new ATOM 0 HE2 PHE A 8 12.794 5.126 -5.384 1.00 71.35 H new ATOM 0 HZ PHE A 8 12.165 3.747 -7.326 1.00 74.43 H new ATOM 125 N GLY A 9 8.924 1.350 0.123 1.00 72.41 N ATOM 126 CA GLY A 9 8.413 1.430 1.479 1.00 72.53 C ATOM 127 C GLY A 9 7.306 2.456 1.622 1.00 44.24 C ATOM 128 O GLY A 9 7.061 2.966 2.716 1.00 74.53 O ATOM 0 H GLY A 9 8.492 0.630 -0.456 1.00 72.41 H new ATOM 0 HA2 GLY A 9 8.039 0.452 1.781 1.00 72.53 H new ATOM 0 HA3 GLY A 9 9.228 1.683 2.157 1.00 72.53 H new ATOM 132 N SER A 10 6.637 2.761 0.515 1.00 63.10 N ATOM 133 CA SER A 10 5.554 3.737 0.522 1.00 32.10 C ATOM 134 C SER A 10 4.261 3.110 1.033 1.00 34.12 C ATOM 135 O SER A 10 4.102 1.889 1.024 1.00 31.22 O ATOM 136 CB SER A 10 5.340 4.301 -0.884 1.00 23.24 C ATOM 137 OG SER A 10 5.352 3.270 -1.856 1.00 62.25 O ATOM 0 H SER A 10 6.826 2.347 -0.398 1.00 63.10 H new ATOM 0 HA SER A 10 5.833 4.549 1.193 1.00 32.10 H new ATOM 0 HB2 SER A 10 4.389 4.832 -0.925 1.00 23.24 H new ATOM 0 HB3 SER A 10 6.121 5.027 -1.110 1.00 23.24 H new ATOM 0 HG SER A 10 5.211 3.657 -2.745 1.00 62.25 H new ATOM 143 N THR A 11 3.335 3.956 1.478 1.00 12.45 N ATOM 144 CA THR A 11 2.056 3.487 1.993 1.00 60.11 C ATOM 145 C THR A 11 0.977 3.541 0.918 1.00 73.11 C ATOM 146 O THR A 11 0.504 4.618 0.552 1.00 52.22 O ATOM 147 CB THR A 11 1.599 4.320 3.205 1.00 32.30 C ATOM 148 OG1 THR A 11 2.732 4.698 3.995 1.00 4.13 O ATOM 149 CG2 THR A 11 0.618 3.535 4.062 1.00 32.41 C ATOM 0 H THR A 11 3.449 4.970 1.491 1.00 12.45 H new ATOM 0 HA THR A 11 2.202 2.453 2.306 1.00 60.11 H new ATOM 0 HB THR A 11 1.099 5.215 2.835 1.00 32.30 H new ATOM 0 HG1 THR A 11 2.433 5.229 4.763 1.00 4.13 H new ATOM 0 HG21 THR A 11 0.309 4.144 4.912 1.00 32.41 H new ATOM 0 HG22 THR A 11 -0.257 3.273 3.467 1.00 32.41 H new ATOM 0 HG23 THR A 11 1.097 2.625 4.423 1.00 32.41 H new ATOM 157 N LEU A 12 0.589 2.373 0.416 1.00 5.22 N ATOM 158 CA LEU A 12 -0.436 2.287 -0.617 1.00 14.30 C ATOM 159 C LEU A 12 -1.457 1.204 -0.284 1.00 63.42 C ATOM 160 O LEU A 12 -1.098 0.051 -0.045 1.00 73.04 O ATOM 161 CB LEU A 12 0.204 1.999 -1.976 1.00 52.32 C ATOM 162 CG LEU A 12 0.746 3.212 -2.734 1.00 43.53 C ATOM 163 CD1 LEU A 12 1.573 2.767 -3.930 1.00 12.45 C ATOM 164 CD2 LEU A 12 -0.394 4.116 -3.178 1.00 34.34 C ATOM 0 H LEU A 12 0.969 1.473 0.708 1.00 5.22 H new ATOM 0 HA LEU A 12 -0.952 3.246 -0.661 1.00 14.30 H new ATOM 0 HB2 LEU A 12 1.022 1.293 -1.828 1.00 52.32 H new ATOM 0 HB3 LEU A 12 -0.535 1.503 -2.605 1.00 52.32 H new ATOM 0 HG LEU A 12 1.391 3.778 -2.062 1.00 43.53 H new ATOM 0 HD11 LEU A 12 1.951 3.643 -4.457 1.00 12.45 H new ATOM 0 HD12 LEU A 12 2.411 2.161 -3.587 1.00 12.45 H new ATOM 0 HD13 LEU A 12 0.951 2.178 -4.604 1.00 12.45 H new ATOM 0 HD21 LEU A 12 0.010 4.974 -3.716 1.00 34.34 H new ATOM 0 HD22 LEU A 12 -1.065 3.560 -3.833 1.00 34.34 H new ATOM 0 HD23 LEU A 12 -0.945 4.463 -2.304 1.00 34.34 H new ATOM 176 N CYS A 13 -2.731 1.582 -0.270 1.00 22.11 N ATOM 177 CA CYS A 13 -3.804 0.643 0.033 1.00 22.24 C ATOM 178 C CYS A 13 -5.043 0.944 -0.807 1.00 24.20 C ATOM 179 O CYS A 13 -5.303 2.095 -1.157 1.00 74.44 O ATOM 180 CB CYS A 13 -4.157 0.702 1.520 1.00 24.03 C ATOM 181 SG CYS A 13 -3.147 -0.394 2.568 1.00 55.25 S ATOM 0 H CYS A 13 -3.045 2.533 -0.465 1.00 22.11 H new ATOM 0 HA CYS A 13 -3.455 -0.360 -0.211 1.00 22.24 H new ATOM 0 HB2 CYS A 13 -4.042 1.728 1.869 1.00 24.03 H new ATOM 0 HB3 CYS A 13 -5.207 0.439 1.644 1.00 24.03 H new ATOM 186 N ALA A 14 -5.801 -0.099 -1.127 1.00 42.23 N ATOM 187 CA ALA A 14 -7.013 0.053 -1.923 1.00 1.41 C ATOM 188 C ALA A 14 -8.259 -0.074 -1.055 1.00 71.41 C ATOM 189 O ALA A 14 -8.223 -0.615 0.051 1.00 14.20 O ATOM 190 CB ALA A 14 -7.041 -0.975 -3.044 1.00 45.21 C ATOM 0 H ALA A 14 -5.598 -1.059 -0.847 1.00 42.23 H new ATOM 0 HA ALA A 14 -7.007 1.051 -2.361 1.00 1.41 H new ATOM 0 HB1 ALA A 14 -7.951 -0.850 -3.630 1.00 45.21 H new ATOM 0 HB2 ALA A 14 -6.173 -0.835 -3.688 1.00 45.21 H new ATOM 0 HB3 ALA A 14 -7.019 -1.978 -2.618 1.00 45.21 H new ATOM 196 N PRO A 15 -9.391 0.436 -1.565 1.00 70.23 N ATOM 197 CA PRO A 15 -10.671 0.392 -0.851 1.00 3.23 C ATOM 198 C PRO A 15 -11.234 -1.022 -0.759 1.00 71.14 C ATOM 199 O PRO A 15 -12.141 -1.290 0.029 1.00 24.54 O ATOM 200 CB PRO A 15 -11.583 1.277 -1.704 1.00 74.51 C ATOM 201 CG PRO A 15 -10.993 1.223 -3.071 1.00 53.35 C ATOM 202 CD PRO A 15 -9.508 1.095 -2.876 1.00 0.10 C ATOM 0 HA PRO A 15 -10.574 0.727 0.182 1.00 3.23 H new ATOM 0 HB2 PRO A 15 -12.609 0.908 -1.701 1.00 74.51 H new ATOM 0 HB3 PRO A 15 -11.611 2.299 -1.325 1.00 74.51 H new ATOM 0 HG2 PRO A 15 -11.387 0.376 -3.633 1.00 53.35 H new ATOM 0 HG3 PRO A 15 -11.236 2.122 -3.637 1.00 53.35 H new ATOM 0 HD2 PRO A 15 -9.049 0.501 -3.666 1.00 0.10 H new ATOM 0 HD3 PRO A 15 -9.017 2.068 -2.882 1.00 0.10 H new ATOM 210 N ASP A 16 -10.691 -1.924 -1.569 1.00 53.40 N ATOM 211 CA ASP A 16 -11.139 -3.313 -1.578 1.00 23.43 C ATOM 212 C ASP A 16 -10.178 -4.198 -0.792 1.00 63.41 C ATOM 213 O ASP A 16 -10.188 -5.422 -0.934 1.00 32.23 O ATOM 214 CB ASP A 16 -11.262 -3.821 -3.015 1.00 63.23 C ATOM 215 CG ASP A 16 -12.055 -2.878 -3.897 1.00 34.43 C ATOM 216 OD1 ASP A 16 -12.982 -2.220 -3.380 1.00 3.54 O ATOM 217 OD2 ASP A 16 -11.750 -2.799 -5.106 1.00 5.12 O ATOM 0 H ASP A 16 -9.940 -1.719 -2.228 1.00 53.40 H new ATOM 0 HA ASP A 16 -12.118 -3.358 -1.100 1.00 23.43 H new ATOM 0 HB2 ASP A 16 -10.266 -3.956 -3.436 1.00 63.23 H new ATOM 0 HB3 ASP A 16 -11.742 -4.800 -3.011 1.00 63.23 H new TER 222 ASP A 16