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= -0.0842 (180deg=-0.0842) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.827 -3.283 0.299 1.00 1.34 N ATOM 2 CA GLY A 1 -9.259 -4.105 1.352 1.00 55.42 C ATOM 3 C GLY A 1 -7.889 -4.642 0.993 1.00 2.40 C ATOM 4 O GLY A 1 -7.129 -5.058 1.868 1.00 52.20 O ATOM 0 H2 GLY A 1 -10.764 -2.940 0.593 1.00 1.34 H new ATOM 0 HA2 GLY A 1 -9.187 -3.518 2.268 1.00 55.42 H new ATOM 0 HA3 GLY A 1 -9.930 -4.939 1.559 1.00 55.42 H new ATOM 8 N ILE A 2 -7.570 -4.635 -0.297 1.00 75.21 N ATOM 9 CA ILE A 2 -6.282 -5.126 -0.769 1.00 13.31 C ATOM 10 C ILE A 2 -5.174 -4.115 -0.493 1.00 35.50 C ATOM 11 O ILE A 2 -5.384 -2.906 -0.594 1.00 2.23 O ATOM 12 CB ILE A 2 -6.315 -5.436 -2.278 1.00 40.11 C ATOM 13 CG1 ILE A 2 -7.466 -6.390 -2.600 1.00 74.34 C ATOM 14 CG2 ILE A 2 -4.987 -6.028 -2.726 1.00 74.02 C ATOM 15 CD1 ILE A 2 -7.605 -6.695 -4.075 1.00 63.23 C ATOM 0 H ILE A 2 -8.187 -4.294 -1.034 1.00 75.21 H new ATOM 0 HA ILE A 2 -6.076 -6.046 -0.222 1.00 13.31 H new ATOM 0 HB ILE A 2 -6.477 -4.505 -2.822 1.00 40.11 H new ATOM 0 HG12 ILE A 2 -7.316 -7.323 -2.057 1.00 74.34 H new ATOM 0 HG13 ILE A 2 -8.398 -5.957 -2.238 1.00 74.34 H new ATOM 0 HG21 ILE A 2 -5.026 -6.242 -3.794 1.00 74.02 H new ATOM 0 HG22 ILE A 2 -4.186 -5.316 -2.527 1.00 74.02 H new ATOM 0 HG23 ILE A 2 -4.797 -6.951 -2.178 1.00 74.02 H new ATOM 0 HD11 ILE A 2 -8.441 -7.377 -4.228 1.00 63.23 H new ATOM 0 HD12 ILE A 2 -7.787 -5.770 -4.622 1.00 63.23 H new ATOM 0 HD13 ILE A 2 -6.688 -7.158 -4.439 1.00 63.23 H new ATOM 27 N CYS A 3 -3.994 -4.618 -0.146 1.00 54.33 N ATOM 28 CA CYS A 3 -2.852 -3.760 0.143 1.00 30.51 C ATOM 29 C CYS A 3 -1.595 -4.275 -0.552 1.00 62.34 C ATOM 30 O CYS A 3 -1.516 -5.444 -0.929 1.00 12.41 O ATOM 31 CB CYS A 3 -2.617 -3.680 1.653 1.00 34.30 C ATOM 32 SG CYS A 3 -3.520 -2.328 2.475 1.00 2.01 S ATOM 0 H CYS A 3 -3.804 -5.616 -0.058 1.00 54.33 H new ATOM 0 HA CYS A 3 -3.073 -2.763 -0.237 1.00 30.51 H new ATOM 0 HB2 CYS A 3 -2.910 -4.627 2.106 1.00 34.30 H new ATOM 0 HB3 CYS A 3 -1.550 -3.555 1.838 1.00 34.30 H new ATOM 37 N PHE A 4 -0.613 -3.394 -0.716 1.00 52.43 N ATOM 38 CA PHE A 4 0.641 -3.760 -1.365 1.00 35.44 C ATOM 39 C PHE A 4 1.830 -3.137 -0.641 1.00 73.14 C ATOM 40 O PHE A 4 1.669 -2.229 0.174 1.00 25.43 O ATOM 41 CB PHE A 4 0.630 -3.313 -2.829 1.00 51.44 C ATOM 42 CG PHE A 4 -0.641 -3.658 -3.552 1.00 24.33 C ATOM 43 CD1 PHE A 4 -0.990 -4.979 -3.776 1.00 54.40 C ATOM 44 CD2 PHE A 4 -1.487 -2.659 -4.006 1.00 31.30 C ATOM 45 CE1 PHE A 4 -2.159 -5.299 -4.441 1.00 70.35 C ATOM 46 CE2 PHE A 4 -2.658 -2.973 -4.671 1.00 63.30 C ATOM 47 CZ PHE A 4 -2.993 -4.294 -4.889 1.00 73.14 C ATOM 0 H PHE A 4 -0.661 -2.423 -0.409 1.00 52.43 H new ATOM 0 HA PHE A 4 0.740 -4.845 -1.323 1.00 35.44 H new ATOM 0 HB2 PHE A 4 0.782 -2.235 -2.872 1.00 51.44 H new ATOM 0 HB3 PHE A 4 1.470 -3.774 -3.348 1.00 51.44 H new ATOM 0 HD1 PHE A 4 -0.341 -5.769 -3.427 1.00 54.40 H new ATOM 0 HD2 PHE A 4 -1.229 -1.624 -3.839 1.00 31.30 H new ATOM 0 HE1 PHE A 4 -2.419 -6.333 -4.610 1.00 70.35 H new ATOM 0 HE2 PHE A 4 -3.310 -2.185 -5.019 1.00 63.30 H new ATOM 0 HZ PHE A 4 -3.906 -4.541 -5.409 1.00 73.14 H new ATOM 57 N LYS A 5 3.025 -3.633 -0.944 1.00 40.12 N ATOM 58 CA LYS A 5 4.244 -3.126 -0.323 1.00 51.24 C ATOM 59 C LYS A 5 5.331 -2.896 -1.368 1.00 62.24 C ATOM 60 O LYS A 5 5.955 -3.843 -1.848 1.00 71.44 O ATOM 61 CB LYS A 5 4.743 -4.105 0.741 1.00 42.24 C ATOM 62 CG LYS A 5 3.694 -4.465 1.778 1.00 35.41 C ATOM 63 CD LYS A 5 4.078 -5.715 2.552 1.00 63.42 C ATOM 64 CE LYS A 5 4.012 -6.956 1.675 1.00 60.01 C ATOM 65 NZ LYS A 5 4.166 -8.205 2.471 1.00 14.21 N ATOM 0 H LYS A 5 3.176 -4.386 -1.616 1.00 40.12 H new ATOM 0 HA LYS A 5 4.012 -2.172 0.150 1.00 51.24 H new ATOM 0 HB2 LYS A 5 5.085 -5.017 0.251 1.00 42.24 H new ATOM 0 HB3 LYS A 5 5.606 -3.671 1.246 1.00 42.24 H new ATOM 0 HG2 LYS A 5 3.565 -3.633 2.470 1.00 35.41 H new ATOM 0 HG3 LYS A 5 2.734 -4.622 1.286 1.00 35.41 H new ATOM 0 HD2 LYS A 5 5.087 -5.602 2.950 1.00 63.42 H new ATOM 0 HD3 LYS A 5 3.411 -5.835 3.405 1.00 63.42 H new ATOM 0 HE2 LYS A 5 3.059 -6.977 1.146 1.00 60.01 H new ATOM 0 HE3 LYS A 5 4.795 -6.908 0.918 1.00 60.01 H new ATOM 0 HZ1 LYS A 5 4.115 -9.029 1.838 1.00 14.21 H new ATOM 0 HZ2 LYS A 5 5.086 -8.197 2.956 1.00 14.21 H new ATOM 0 HZ3 LYS A 5 3.404 -8.263 3.176 1.00 14.21 H new ATOM 79 N ASP A 6 5.554 -1.633 -1.714 1.00 12.21 N ATOM 80 CA ASP A 6 6.568 -1.279 -2.701 1.00 24.02 C ATOM 81 C ASP A 6 7.946 -1.182 -2.052 1.00 54.43 C ATOM 82 O ASP A 6 8.078 -1.038 -0.837 1.00 2.13 O ATOM 83 CB ASP A 6 6.214 0.048 -3.374 1.00 74.44 C ATOM 84 CG ASP A 6 5.592 -0.145 -4.743 1.00 62.32 C ATOM 85 OD1 ASP A 6 4.922 -1.178 -4.950 1.00 44.12 O ATOM 86 OD2 ASP A 6 5.776 0.737 -5.608 1.00 12.32 O ATOM 0 H ASP A 6 5.047 -0.838 -1.326 1.00 12.21 H new ATOM 0 HA ASP A 6 6.595 -2.065 -3.456 1.00 24.02 H new ATOM 0 HB2 ASP A 6 5.522 0.601 -2.739 1.00 74.44 H new ATOM 0 HB3 ASP A 6 7.114 0.655 -3.469 1.00 74.44 H new ATOM 91 N PRO A 7 8.997 -1.266 -2.881 1.00 1.20 N ATOM 92 CA PRO A 7 10.383 -1.192 -2.412 1.00 24.34 C ATOM 93 C PRO A 7 10.755 0.204 -1.922 1.00 64.31 C ATOM 94 O PRO A 7 11.765 0.386 -1.241 1.00 73.15 O ATOM 95 CB PRO A 7 11.199 -1.558 -3.654 1.00 20.24 C ATOM 96 CG PRO A 7 10.323 -1.194 -4.803 1.00 42.53 C ATOM 97 CD PRO A 7 8.913 -1.439 -4.342 1.00 25.03 C ATOM 0 HA PRO A 7 10.561 -1.849 -1.561 1.00 24.34 H new ATOM 0 HB2 PRO A 7 12.141 -1.010 -3.685 1.00 20.24 H new ATOM 0 HB3 PRO A 7 11.447 -2.619 -3.666 1.00 20.24 H new ATOM 0 HG2 PRO A 7 10.465 -0.151 -5.087 1.00 42.53 H new ATOM 0 HG3 PRO A 7 10.558 -1.798 -5.679 1.00 42.53 H new ATOM 0 HD2 PRO A 7 8.215 -0.732 -4.791 1.00 25.03 H new ATOM 0 HD3 PRO A 7 8.571 -2.439 -4.609 1.00 25.03 H new ATOM 105 N PHE A 8 9.933 1.188 -2.272 1.00 4.11 N ATOM 106 CA PHE A 8 10.177 2.568 -1.869 1.00 30.20 C ATOM 107 C PHE A 8 9.775 2.788 -0.412 1.00 15.53 C ATOM 108 O PHE A 8 10.247 3.717 0.239 1.00 44.32 O ATOM 109 CB PHE A 8 9.404 3.529 -2.773 1.00 4.15 C ATOM 110 CG PHE A 8 9.886 3.533 -4.196 1.00 2.24 C ATOM 111 CD1 PHE A 8 9.526 2.518 -5.067 1.00 74.54 C ATOM 112 CD2 PHE A 8 10.702 4.552 -4.662 1.00 53.33 C ATOM 113 CE1 PHE A 8 9.969 2.518 -6.375 1.00 32.51 C ATOM 114 CE2 PHE A 8 11.148 4.557 -5.971 1.00 23.41 C ATOM 115 CZ PHE A 8 10.780 3.540 -6.828 1.00 33.12 C ATOM 0 H PHE A 8 9.092 1.055 -2.834 1.00 4.11 H new ATOM 0 HA PHE A 8 11.244 2.766 -1.967 1.00 30.20 H new ATOM 0 HB2 PHE A 8 8.348 3.260 -2.756 1.00 4.15 H new ATOM 0 HB3 PHE A 8 9.483 4.538 -2.368 1.00 4.15 H new ATOM 0 HD1 PHE A 8 8.891 1.717 -4.719 1.00 74.54 H new ATOM 0 HD2 PHE A 8 10.993 5.351 -3.996 1.00 53.33 H new ATOM 0 HE1 PHE A 8 9.682 1.720 -7.043 1.00 32.51 H new ATOM 0 HE2 PHE A 8 11.784 5.356 -6.322 1.00 23.41 H new ATOM 0 HZ PHE A 8 11.126 3.543 -7.851 1.00 33.12 H new ATOM 125 N GLY A 9 8.897 1.924 0.090 1.00 10.14 N ATOM 126 CA GLY A 9 8.446 2.041 1.463 1.00 74.55 C ATOM 127 C GLY A 9 7.010 2.517 1.564 1.00 12.24 C ATOM 128 O GLY A 9 6.301 2.178 2.511 1.00 42.03 O ATOM 0 H GLY A 9 8.491 1.146 -0.430 1.00 10.14 H new ATOM 0 HA2 GLY A 9 8.540 1.074 1.957 1.00 74.55 H new ATOM 0 HA3 GLY A 9 9.094 2.736 1.997 1.00 74.55 H new ATOM 132 N SER A 10 6.581 3.306 0.585 1.00 35.14 N ATOM 133 CA SER A 10 5.222 3.835 0.568 1.00 60.44 C ATOM 134 C SER A 10 4.198 2.704 0.594 1.00 44.20 C ATOM 135 O SER A 10 4.245 1.790 -0.229 1.00 55.34 O ATOM 136 CB SER A 10 5.005 4.706 -0.670 1.00 33.54 C ATOM 137 OG SER A 10 5.752 5.907 -0.586 1.00 12.11 O ATOM 0 H SER A 10 7.155 3.594 -0.208 1.00 35.14 H new ATOM 0 HA SER A 10 5.086 4.446 1.461 1.00 60.44 H new ATOM 0 HB2 SER A 10 5.298 4.154 -1.563 1.00 33.54 H new ATOM 0 HB3 SER A 10 3.945 4.940 -0.773 1.00 33.54 H new ATOM 0 HG SER A 10 5.597 6.445 -1.390 1.00 12.11 H new ATOM 143 N THR A 11 3.274 2.772 1.548 1.00 15.43 N ATOM 144 CA THR A 11 2.240 1.753 1.683 1.00 25.32 C ATOM 145 C THR A 11 1.066 2.035 0.752 1.00 63.44 C ATOM 146 O THR A 11 0.329 3.004 0.942 1.00 53.12 O ATOM 147 CB THR A 11 1.723 1.668 3.132 1.00 71.21 C ATOM 148 OG1 THR A 11 2.789 1.935 4.049 1.00 62.32 O ATOM 149 CG2 THR A 11 1.134 0.294 3.416 1.00 22.33 C ATOM 0 H THR A 11 3.221 3.521 2.238 1.00 15.43 H new ATOM 0 HA THR A 11 2.695 0.801 1.410 1.00 25.32 H new ATOM 0 HB THR A 11 0.940 2.415 3.260 1.00 71.21 H new ATOM 0 HG1 THR A 11 2.452 1.881 4.968 1.00 62.32 H new ATOM 0 HG21 THR A 11 0.776 0.257 4.445 1.00 22.33 H new ATOM 0 HG22 THR A 11 0.304 0.106 2.735 1.00 22.33 H new ATOM 0 HG23 THR A 11 1.901 -0.467 3.272 1.00 22.33 H new ATOM 157 N LEU A 12 0.898 1.184 -0.253 1.00 13.33 N ATOM 158 CA LEU A 12 -0.189 1.341 -1.215 1.00 3.22 C ATOM 159 C LEU A 12 -1.383 0.474 -0.832 1.00 72.03 C ATOM 160 O LEU A 12 -1.337 -0.751 -0.941 1.00 45.53 O ATOM 161 CB LEU A 12 0.292 0.975 -2.621 1.00 70.41 C ATOM 162 CG LEU A 12 -0.493 1.592 -3.779 1.00 41.42 C ATOM 163 CD1 LEU A 12 -0.209 3.082 -3.883 1.00 5.55 C ATOM 164 CD2 LEU A 12 -0.153 0.890 -5.086 1.00 42.12 C ATOM 0 H LEU A 12 1.500 0.378 -0.424 1.00 13.33 H new ATOM 0 HA LEU A 12 -0.503 2.385 -1.205 1.00 3.22 H new ATOM 0 HB2 LEU A 12 1.336 1.274 -2.716 1.00 70.41 H new ATOM 0 HB3 LEU A 12 0.260 -0.110 -2.724 1.00 70.41 H new ATOM 0 HG LEU A 12 -1.557 1.459 -3.583 1.00 41.42 H new ATOM 0 HD11 LEU A 12 -0.776 3.504 -4.713 1.00 5.55 H new ATOM 0 HD12 LEU A 12 -0.502 3.574 -2.956 1.00 5.55 H new ATOM 0 HD13 LEU A 12 0.856 3.238 -4.055 1.00 5.55 H new ATOM 0 HD21 LEU A 12 -0.720 1.342 -5.900 1.00 42.12 H new ATOM 0 HD22 LEU A 12 0.913 0.992 -5.287 1.00 42.12 H new ATOM 0 HD23 LEU A 12 -0.408 -0.167 -5.008 1.00 42.12 H new ATOM 176 N CYS A 13 -2.456 1.119 -0.386 1.00 21.42 N ATOM 177 CA CYS A 13 -3.666 0.409 0.012 1.00 53.15 C ATOM 178 C CYS A 13 -4.845 0.806 -0.871 1.00 22.55 C ATOM 179 O CYS A 13 -5.006 1.976 -1.220 1.00 41.02 O ATOM 180 CB CYS A 13 -3.992 0.695 1.479 1.00 34.55 C ATOM 181 SG CYS A 13 -3.099 -0.363 2.661 1.00 10.13 S ATOM 0 H CYS A 13 -2.512 2.133 -0.291 1.00 21.42 H new ATOM 0 HA CYS A 13 -3.487 -0.659 -0.111 1.00 53.15 H new ATOM 0 HB2 CYS A 13 -3.760 1.738 1.695 1.00 34.55 H new ATOM 0 HB3 CYS A 13 -5.064 0.569 1.633 1.00 34.55 H new ATOM 186 N ALA A 14 -5.668 -0.175 -1.228 1.00 0.42 N ATOM 187 CA ALA A 14 -6.833 0.073 -2.068 1.00 71.12 C ATOM 188 C ALA A 14 -8.102 0.168 -1.230 1.00 71.31 C ATOM 189 O ALA A 14 -8.159 -0.292 -0.089 1.00 63.13 O ATOM 190 CB ALA A 14 -6.971 -1.023 -3.115 1.00 21.32 C ATOM 0 H ALA A 14 -5.549 -1.149 -0.948 1.00 0.42 H new ATOM 0 HA ALA A 14 -6.690 1.028 -2.574 1.00 71.12 H new ATOM 0 HB1 ALA A 14 -7.845 -0.825 -3.736 1.00 21.32 H new ATOM 0 HB2 ALA A 14 -6.079 -1.043 -3.741 1.00 21.32 H new ATOM 0 HB3 ALA A 14 -7.088 -1.987 -2.620 1.00 21.32 H new ATOM 196 N PRO A 15 -9.148 0.781 -1.806 1.00 65.54 N ATOM 197 CA PRO A 15 -10.436 0.952 -1.127 1.00 33.04 C ATOM 198 C PRO A 15 -11.180 -0.368 -0.955 1.00 13.01 C ATOM 199 O PRO A 15 -12.164 -0.446 -0.220 1.00 63.52 O ATOM 200 CB PRO A 15 -11.209 1.883 -2.065 1.00 33.34 C ATOM 201 CG PRO A 15 -10.604 1.656 -3.408 1.00 23.32 C ATOM 202 CD PRO A 15 -9.152 1.354 -3.162 1.00 64.43 C ATOM 0 HA PRO A 15 -10.316 1.344 -0.117 1.00 33.04 H new ATOM 0 HB2 PRO A 15 -12.274 1.649 -2.066 1.00 33.34 H new ATOM 0 HB3 PRO A 15 -11.112 2.924 -1.758 1.00 33.34 H new ATOM 0 HG2 PRO A 15 -11.093 0.828 -3.922 1.00 23.32 H new ATOM 0 HG3 PRO A 15 -10.718 2.536 -4.041 1.00 23.32 H new ATOM 0 HD2 PRO A 15 -8.758 0.652 -3.896 1.00 64.43 H new ATOM 0 HD3 PRO A 15 -8.539 2.253 -3.220 1.00 64.43 H new ATOM 210 N ASP A 16 -10.705 -1.403 -1.639 1.00 4.03 N ATOM 211 CA ASP A 16 -11.324 -2.721 -1.560 1.00 35.33 C ATOM 212 C ASP A 16 -11.084 -3.353 -0.193 1.00 42.42 C ATOM 213 O ASP A 16 -11.843 -4.219 0.244 1.00 35.31 O ATOM 214 CB ASP A 16 -10.778 -3.631 -2.661 1.00 12.22 C ATOM 215 CG ASP A 16 -11.347 -3.295 -4.025 1.00 12.41 C ATOM 216 OD1 ASP A 16 -12.420 -2.659 -4.080 1.00 72.21 O ATOM 217 OD2 ASP A 16 -10.720 -3.670 -5.039 1.00 1.05 O ATOM 0 H ASP A 16 -9.893 -1.355 -2.255 1.00 4.03 H new ATOM 0 HA ASP A 16 -12.398 -2.600 -1.700 1.00 35.33 H new ATOM 0 HB2 ASP A 16 -9.692 -3.546 -2.693 1.00 12.22 H new ATOM 0 HB3 ASP A 16 -11.010 -4.668 -2.419 1.00 12.22 H new