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= -0.0998 (180deg=-0.0998) 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 -3.498 -0.214 1.00 44.30 N ATOM 2 CA GLY A 1 -9.256 -4.362 0.803 1.00 12.40 C ATOM 3 C GLY A 1 -7.927 -4.957 0.379 1.00 54.21 C ATOM 4 O GLY A 1 -7.466 -5.940 0.960 1.00 73.41 O ATOM 0 H2 GLY A 1 -10.734 -3.117 0.124 1.00 44.30 H new ATOM 0 HA2 GLY A 1 -9.119 -3.794 1.723 1.00 12.40 H new ATOM 0 HA3 GLY A 1 -9.956 -5.167 1.027 1.00 12.40 H new ATOM 8 N ILE A 2 -7.313 -4.362 -0.638 1.00 41.42 N ATOM 9 CA ILE A 2 -6.030 -4.841 -1.140 1.00 23.41 C ATOM 10 C ILE A 2 -4.878 -4.009 -0.586 1.00 70.22 C ATOM 11 O ILE A 2 -4.714 -2.841 -0.943 1.00 44.23 O ATOM 12 CB ILE A 2 -5.980 -4.807 -2.679 1.00 63.40 C ATOM 13 CG1 ILE A 2 -7.114 -5.648 -3.267 1.00 21.15 C ATOM 14 CG2 ILE A 2 -4.631 -5.304 -3.176 1.00 43.53 C ATOM 15 CD1 ILE A 2 -7.188 -5.592 -4.777 1.00 1.42 C ATOM 0 H ILE A 2 -7.682 -3.549 -1.130 1.00 41.42 H new ATOM 0 HA ILE A 2 -5.924 -5.873 -0.804 1.00 23.41 H new ATOM 0 HB ILE A 2 -6.109 -3.776 -3.009 1.00 63.40 H new ATOM 0 HG12 ILE A 2 -6.985 -6.685 -2.956 1.00 21.15 H new ATOM 0 HG13 ILE A 2 -8.062 -5.306 -2.852 1.00 21.15 H new ATOM 0 HG21 ILE A 2 -4.611 -5.274 -4.265 1.00 43.53 H new ATOM 0 HG22 ILE A 2 -3.840 -4.666 -2.781 1.00 43.53 H new ATOM 0 HG23 ILE A 2 -4.474 -6.328 -2.838 1.00 43.53 H new ATOM 0 HD11 ILE A 2 -8.015 -6.212 -5.124 1.00 1.42 H new ATOM 0 HD12 ILE A 2 -7.348 -4.562 -5.095 1.00 1.42 H new ATOM 0 HD13 ILE A 2 -6.255 -5.962 -5.201 1.00 1.42 H new ATOM 27 N CYS A 3 -4.083 -4.617 0.287 1.00 12.50 N ATOM 28 CA CYS A 3 -2.944 -3.934 0.889 1.00 74.52 C ATOM 29 C CYS A 3 -1.628 -4.520 0.384 1.00 33.43 C ATOM 30 O CYS A 3 -1.380 -5.719 0.511 1.00 21.35 O ATOM 31 CB CYS A 3 -3.010 -4.040 2.414 1.00 45.21 C ATOM 32 SG CYS A 3 -3.981 -2.720 3.210 1.00 51.21 S ATOM 0 H CYS A 3 -4.206 -5.582 0.594 1.00 12.50 H new ATOM 0 HA CYS A 3 -2.987 -2.884 0.601 1.00 74.52 H new ATOM 0 HB2 CYS A 3 -3.440 -5.005 2.682 1.00 45.21 H new ATOM 0 HB3 CYS A 3 -1.996 -4.021 2.813 1.00 45.21 H new ATOM 37 N PHE A 4 -0.789 -3.664 -0.190 1.00 44.25 N ATOM 38 CA PHE A 4 0.501 -4.096 -0.715 1.00 22.44 C ATOM 39 C PHE A 4 1.553 -3.004 -0.537 1.00 44.23 C ATOM 40 O PHE A 4 1.311 -1.836 -0.837 1.00 63.32 O ATOM 41 CB PHE A 4 0.376 -4.461 -2.196 1.00 21.24 C ATOM 42 CG PHE A 4 -0.091 -3.322 -3.057 1.00 4.23 C ATOM 43 CD1 PHE A 4 -1.430 -2.970 -3.098 1.00 41.21 C ATOM 44 CD2 PHE A 4 0.811 -2.603 -3.826 1.00 21.41 C ATOM 45 CE1 PHE A 4 -1.863 -1.923 -3.889 1.00 0.22 C ATOM 46 CE2 PHE A 4 0.384 -1.555 -4.619 1.00 31.31 C ATOM 47 CZ PHE A 4 -0.954 -1.215 -4.651 1.00 51.02 C ATOM 0 H PHE A 4 -0.979 -2.668 -0.303 1.00 44.25 H new ATOM 0 HA PHE A 4 0.817 -4.977 -0.156 1.00 22.44 H new ATOM 0 HB2 PHE A 4 1.343 -4.808 -2.559 1.00 21.24 H new ATOM 0 HB3 PHE A 4 -0.320 -5.293 -2.299 1.00 21.24 H new ATOM 0 HD1 PHE A 4 -2.145 -3.521 -2.504 1.00 41.21 H new ATOM 0 HD2 PHE A 4 1.859 -2.865 -3.805 1.00 21.41 H new ATOM 0 HE1 PHE A 4 -2.910 -1.659 -3.911 1.00 0.22 H new ATOM 0 HE2 PHE A 4 1.096 -1.002 -5.213 1.00 31.31 H new ATOM 0 HZ PHE A 4 -1.289 -0.397 -5.271 1.00 51.02 H new ATOM 57 N LYS A 5 2.724 -3.395 -0.044 1.00 52.14 N ATOM 58 CA LYS A 5 3.816 -2.453 0.176 1.00 73.44 C ATOM 59 C LYS A 5 4.698 -2.345 -1.063 1.00 34.12 C ATOM 60 O LYS A 5 4.984 -3.345 -1.723 1.00 70.41 O ATOM 61 CB LYS A 5 4.656 -2.887 1.378 1.00 44.21 C ATOM 62 CG LYS A 5 5.465 -4.148 1.131 1.00 44.52 C ATOM 63 CD LYS A 5 6.352 -4.484 2.319 1.00 3.31 C ATOM 64 CE LYS A 5 5.580 -5.228 3.398 1.00 24.52 C ATOM 65 NZ LYS A 5 6.436 -5.543 4.575 1.00 15.30 N ATOM 0 H LYS A 5 2.941 -4.358 0.211 1.00 52.14 H new ATOM 0 HA LYS A 5 3.383 -1.473 0.378 1.00 73.44 H new ATOM 0 HB2 LYS A 5 5.334 -2.077 1.648 1.00 44.21 H new ATOM 0 HB3 LYS A 5 3.997 -3.049 2.231 1.00 44.21 H new ATOM 0 HG2 LYS A 5 4.791 -4.981 0.932 1.00 44.52 H new ATOM 0 HG3 LYS A 5 6.081 -4.018 0.241 1.00 44.52 H new ATOM 0 HD2 LYS A 5 7.193 -5.093 1.986 1.00 3.31 H new ATOM 0 HD3 LYS A 5 6.768 -3.566 2.735 1.00 3.31 H new ATOM 0 HE2 LYS A 5 4.730 -4.625 3.718 1.00 24.52 H new ATOM 0 HE3 LYS A 5 5.177 -6.152 2.984 1.00 24.52 H new ATOM 0 HZ1 LYS A 5 5.873 -6.050 5.288 1.00 15.30 H new ATOM 0 HZ2 LYS A 5 7.233 -6.140 4.275 1.00 15.30 H new ATOM 0 HZ3 LYS A 5 6.800 -4.660 4.986 1.00 15.30 H new ATOM 79 N ASP A 6 5.128 -1.127 -1.373 1.00 2.24 N ATOM 80 CA ASP A 6 5.981 -0.889 -2.531 1.00 32.14 C ATOM 81 C ASP A 6 7.454 -1.027 -2.160 1.00 51.25 C ATOM 82 O ASP A 6 7.834 -0.956 -0.991 1.00 60.03 O ATOM 83 CB ASP A 6 5.717 0.502 -3.108 1.00 1.15 C ATOM 84 CG ASP A 6 4.613 0.498 -4.148 1.00 23.24 C ATOM 85 OD1 ASP A 6 3.833 -0.476 -4.181 1.00 41.24 O ATOM 86 OD2 ASP A 6 4.531 1.468 -4.931 1.00 22.40 O ATOM 0 H ASP A 6 4.900 -0.289 -0.838 1.00 2.24 H new ATOM 0 HA ASP A 6 5.743 -1.639 -3.286 1.00 32.14 H new ATOM 0 HB2 ASP A 6 5.448 1.182 -2.300 1.00 1.15 H new ATOM 0 HB3 ASP A 6 6.633 0.886 -3.557 1.00 1.15 H new ATOM 91 N PRO A 7 8.304 -1.233 -3.176 1.00 5.23 N ATOM 92 CA PRO A 7 9.749 -1.386 -2.981 1.00 45.12 C ATOM 93 C PRO A 7 10.419 -0.084 -2.554 1.00 75.21 C ATOM 94 O PRO A 7 11.545 -0.087 -2.059 1.00 45.22 O ATOM 95 CB PRO A 7 10.250 -1.817 -4.362 1.00 53.43 C ATOM 96 CG PRO A 7 9.240 -1.279 -5.316 1.00 51.53 C ATOM 97 CD PRO A 7 7.921 -1.329 -4.596 1.00 63.44 C ATOM 0 HA PRO A 7 9.979 -2.097 -2.187 1.00 45.12 H new ATOM 0 HB2 PRO A 7 11.242 -1.414 -4.567 1.00 53.43 H new ATOM 0 HB3 PRO A 7 10.325 -2.902 -4.435 1.00 53.43 H new ATOM 0 HG2 PRO A 7 9.486 -0.258 -5.610 1.00 51.53 H new ATOM 0 HG3 PRO A 7 9.209 -1.875 -6.228 1.00 51.53 H new ATOM 0 HD2 PRO A 7 7.270 -0.507 -4.893 1.00 63.44 H new ATOM 0 HD3 PRO A 7 7.383 -2.254 -4.806 1.00 63.44 H new ATOM 105 N PHE A 8 9.717 1.028 -2.750 1.00 64.14 N ATOM 106 CA PHE A 8 10.244 2.338 -2.386 1.00 50.04 C ATOM 107 C PHE A 8 10.171 2.553 -0.876 1.00 1.13 C ATOM 108 O PHE A 8 10.898 3.374 -0.319 1.00 3.55 O ATOM 109 CB PHE A 8 9.469 3.441 -3.108 1.00 2.05 C ATOM 110 CG PHE A 8 9.571 3.365 -4.605 1.00 65.35 C ATOM 111 CD1 PHE A 8 10.675 3.880 -5.264 1.00 24.43 C ATOM 112 CD2 PHE A 8 8.563 2.779 -5.352 1.00 61.11 C ATOM 113 CE1 PHE A 8 10.773 3.812 -6.641 1.00 41.34 C ATOM 114 CE2 PHE A 8 8.655 2.706 -6.729 1.00 33.11 C ATOM 115 CZ PHE A 8 9.761 3.224 -7.374 1.00 72.51 C ATOM 0 H PHE A 8 8.783 1.048 -3.159 1.00 64.14 H new ATOM 0 HA PHE A 8 11.290 2.379 -2.691 1.00 50.04 H new ATOM 0 HB2 PHE A 8 8.419 3.384 -2.820 1.00 2.05 H new ATOM 0 HB3 PHE A 8 9.839 4.411 -2.776 1.00 2.05 H new ATOM 0 HD1 PHE A 8 11.469 4.340 -4.695 1.00 24.43 H new ATOM 0 HD2 PHE A 8 7.695 2.374 -4.853 1.00 61.11 H new ATOM 0 HE1 PHE A 8 11.639 4.218 -7.143 1.00 41.34 H new ATOM 0 HE2 PHE A 8 7.863 2.244 -7.300 1.00 33.11 H new ATOM 0 HZ PHE A 8 9.834 3.169 -8.450 1.00 72.51 H new ATOM 125 N GLY A 9 9.286 1.808 -0.221 1.00 41.52 N ATOM 126 CA GLY A 9 9.133 1.933 1.217 1.00 71.05 C ATOM 127 C GLY A 9 7.768 2.461 1.610 1.00 64.54 C ATOM 128 O GLY A 9 7.320 2.261 2.739 1.00 71.21 O ATOM 0 H GLY A 9 8.673 1.121 -0.660 1.00 41.52 H new ATOM 0 HA2 GLY A 9 9.291 0.960 1.682 1.00 71.05 H new ATOM 0 HA3 GLY A 9 9.903 2.600 1.605 1.00 71.05 H new ATOM 132 N SER A 10 7.107 3.141 0.680 1.00 42.40 N ATOM 133 CA SER A 10 5.788 3.705 0.937 1.00 23.33 C ATOM 134 C SER A 10 4.713 2.625 0.878 1.00 75.22 C ATOM 135 O SER A 10 4.846 1.639 0.152 1.00 64.33 O ATOM 136 CB SER A 10 5.475 4.808 -0.077 1.00 62.23 C ATOM 137 OG SER A 10 5.967 6.061 0.365 1.00 2.23 O ATOM 0 H SER A 10 7.464 3.315 -0.260 1.00 42.40 H new ATOM 0 HA SER A 10 5.793 4.133 1.939 1.00 23.33 H new ATOM 0 HB2 SER A 10 5.920 4.558 -1.040 1.00 62.23 H new ATOM 0 HB3 SER A 10 4.398 4.870 -0.230 1.00 62.23 H new ATOM 0 HG SER A 10 5.756 6.749 -0.301 1.00 2.23 H new ATOM 143 N THR A 11 3.646 2.816 1.648 1.00 23.53 N ATOM 144 CA THR A 11 2.548 1.859 1.685 1.00 61.42 C ATOM 145 C THR A 11 1.358 2.355 0.872 1.00 22.32 C ATOM 146 O THR A 11 0.951 3.513 0.990 1.00 51.14 O ATOM 147 CB THR A 11 2.090 1.586 3.130 1.00 62.04 C ATOM 148 OG1 THR A 11 1.089 0.562 3.142 1.00 14.14 O ATOM 149 CG2 THR A 11 1.539 2.850 3.772 1.00 54.13 C ATOM 0 H THR A 11 3.519 3.626 2.255 1.00 23.53 H new ATOM 0 HA THR A 11 2.921 0.933 1.248 1.00 61.42 H new ATOM 0 HB THR A 11 2.955 1.254 3.705 1.00 62.04 H new ATOM 0 HG1 THR A 11 0.805 0.393 4.065 1.00 14.14 H new ATOM 0 HG21 THR A 11 1.222 2.632 4.792 1.00 54.13 H new ATOM 0 HG22 THR A 11 2.313 3.617 3.789 1.00 54.13 H new ATOM 0 HG23 THR A 11 0.686 3.209 3.196 1.00 54.13 H new ATOM 157 N LEU A 12 0.801 1.474 0.049 1.00 1.35 N ATOM 158 CA LEU A 12 -0.344 1.823 -0.784 1.00 11.44 C ATOM 159 C LEU A 12 -1.465 0.802 -0.622 1.00 35.23 C ATOM 160 O LEU A 12 -1.320 -0.362 -0.998 1.00 22.42 O ATOM 161 CB LEU A 12 0.075 1.910 -2.253 1.00 15.20 C ATOM 162 CG LEU A 12 -0.718 2.888 -3.121 1.00 13.32 C ATOM 163 CD1 LEU A 12 -2.193 2.522 -3.126 1.00 72.44 C ATOM 164 CD2 LEU A 12 -0.520 4.315 -2.631 1.00 55.11 C ATOM 0 H LEU A 12 1.124 0.512 -0.059 1.00 1.35 H new ATOM 0 HA LEU A 12 -0.714 2.796 -0.461 1.00 11.44 H new ATOM 0 HB2 LEU A 12 1.128 2.191 -2.294 1.00 15.20 H new ATOM 0 HB3 LEU A 12 -0.007 0.916 -2.693 1.00 15.20 H new ATOM 0 HG LEU A 12 -0.347 2.822 -4.144 1.00 13.32 H new ATOM 0 HD11 LEU A 12 -2.741 3.229 -3.749 1.00 72.44 H new ATOM 0 HD12 LEU A 12 -2.317 1.515 -3.525 1.00 72.44 H new ATOM 0 HD13 LEU A 12 -2.581 2.559 -2.108 1.00 72.44 H new ATOM 0 HD21 LEU A 12 -1.091 4.998 -3.260 1.00 55.11 H new ATOM 0 HD22 LEU A 12 -0.864 4.397 -1.600 1.00 55.11 H new ATOM 0 HD23 LEU A 12 0.538 4.574 -2.682 1.00 55.11 H new ATOM 176 N CYS A 13 -2.586 1.246 -0.063 1.00 15.21 N ATOM 177 CA CYS A 13 -3.734 0.372 0.147 1.00 32.11 C ATOM 178 C CYS A 13 -4.911 0.800 -0.725 1.00 1.45 C ATOM 179 O CYS A 13 -5.121 1.989 -0.962 1.00 11.12 O ATOM 180 CB CYS A 13 -4.147 0.384 1.620 1.00 75.42 C ATOM 181 SG CYS A 13 -3.313 -0.876 2.637 1.00 54.31 S ATOM 0 H CYS A 13 -2.724 2.206 0.253 1.00 15.21 H new ATOM 0 HA CYS A 13 -3.445 -0.640 -0.135 1.00 32.11 H new ATOM 0 HB2 CYS A 13 -3.937 1.369 2.037 1.00 75.42 H new ATOM 0 HB3 CYS A 13 -5.225 0.233 1.685 1.00 75.42 H new ATOM 186 N ALA A 14 -5.674 -0.178 -1.201 1.00 51.12 N ATOM 187 CA ALA A 14 -6.830 0.097 -2.046 1.00 51.32 C ATOM 188 C ALA A 14 -8.122 0.063 -1.235 1.00 15.44 C ATOM 189 O ALA A 14 -8.183 -0.502 -0.143 1.00 31.23 O ATOM 190 CB ALA A 14 -6.896 -0.904 -3.191 1.00 32.32 C ATOM 0 H ALA A 14 -5.513 -1.168 -1.016 1.00 51.12 H new ATOM 0 HA ALA A 14 -6.718 1.099 -2.460 1.00 51.32 H new ATOM 0 HB1 ALA A 14 -7.764 -0.687 -3.814 1.00 32.32 H new ATOM 0 HB2 ALA A 14 -5.990 -0.829 -3.792 1.00 32.32 H new ATOM 0 HB3 ALA A 14 -6.982 -1.913 -2.788 1.00 32.32 H new ATOM 196 N PRO A 15 -9.179 0.682 -1.782 1.00 50.11 N ATOM 197 CA PRO A 15 -10.490 0.736 -1.126 1.00 5.23 C ATOM 198 C PRO A 15 -11.178 -0.623 -1.093 1.00 34.40 C ATOM 199 O PRO A 15 -12.075 -0.855 -0.283 1.00 62.43 O ATOM 200 CB PRO A 15 -11.281 1.716 -1.997 1.00 24.31 C ATOM 201 CG PRO A 15 -10.636 1.637 -3.338 1.00 21.13 C ATOM 202 CD PRO A 15 -9.178 1.374 -3.081 1.00 22.14 C ATOM 0 HA PRO A 15 -10.412 1.039 -0.082 1.00 5.23 H new ATOM 0 HB2 PRO A 15 -12.334 1.440 -2.047 1.00 24.31 H new ATOM 0 HB3 PRO A 15 -11.236 2.728 -1.595 1.00 24.31 H new ATOM 0 HG2 PRO A 15 -11.077 0.840 -3.937 1.00 21.13 H new ATOM 0 HG3 PRO A 15 -10.773 2.565 -3.892 1.00 21.13 H new ATOM 0 HD2 PRO A 15 -8.737 0.757 -3.864 1.00 22.14 H new ATOM 0 HD3 PRO A 15 -8.604 2.300 -3.043 1.00 22.14 H new ATOM 210 N ASP A 16 -10.752 -1.518 -1.978 1.00 35.40 N ATOM 211 CA ASP A 16 -11.328 -2.857 -2.048 1.00 35.41 C ATOM 212 C ASP A 16 -10.419 -3.876 -1.369 1.00 33.03 C ATOM 213 O ASP A 16 -10.548 -5.081 -1.588 1.00 13.13 O ATOM 214 CB ASP A 16 -11.565 -3.257 -3.506 1.00 22.41 C ATOM 215 CG ASP A 16 -10.315 -3.801 -4.167 1.00 44.41 C ATOM 216 OD1 ASP A 16 -9.222 -3.253 -3.911 1.00 62.41 O ATOM 217 OD2 ASP A 16 -10.428 -4.774 -4.942 1.00 42.14 O ATOM 0 H ASP A 16 -10.011 -1.341 -2.656 1.00 35.40 H new ATOM 0 HA ASP A 16 -12.283 -2.843 -1.523 1.00 35.41 H new ATOM 0 HB2 ASP A 16 -12.353 -4.009 -3.550 1.00 22.41 H new ATOM 0 HB3 ASP A 16 -11.920 -2.391 -4.064 1.00 22.41 H new