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= -0.109 (180deg=-0.109) 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 -9.798 -3.317 -0.337 1.00 13.13 N ATOM 2 CA GLY A 1 -9.314 -4.027 0.832 1.00 74.35 C ATOM 3 C GLY A 1 -7.987 -4.717 0.585 1.00 70.31 C ATOM 4 O GLY A 1 -7.596 -5.612 1.335 1.00 20.35 O ATOM 0 H2 GLY A 1 -10.707 -2.863 -0.116 1.00 13.13 H new ATOM 0 HA2 GLY A 1 -9.207 -3.326 1.660 1.00 74.35 H new ATOM 0 HA3 GLY A 1 -10.054 -4.768 1.135 1.00 74.35 H new ATOM 8 N ILE A 2 -7.295 -4.302 -0.471 1.00 64.21 N ATOM 9 CA ILE A 2 -6.005 -4.887 -0.815 1.00 34.03 C ATOM 10 C ILE A 2 -4.856 -4.008 -0.332 1.00 34.32 C ATOM 11 O ILE A 2 -4.771 -2.830 -0.682 1.00 71.34 O ATOM 12 CB ILE A 2 -5.870 -5.098 -2.334 1.00 53.52 C ATOM 13 CG1 ILE A 2 -6.992 -6.006 -2.847 1.00 25.04 C ATOM 14 CG2 ILE A 2 -4.509 -5.691 -2.668 1.00 23.01 C ATOM 15 CD1 ILE A 2 -6.980 -7.387 -2.230 1.00 13.13 C ATOM 0 H ILE A 2 -7.606 -3.564 -1.102 1.00 64.21 H new ATOM 0 HA ILE A 2 -5.954 -5.854 -0.316 1.00 34.03 H new ATOM 0 HB ILE A 2 -5.955 -4.130 -2.829 1.00 53.52 H new ATOM 0 HG12 ILE A 2 -7.953 -5.534 -2.643 1.00 25.04 H new ATOM 0 HG13 ILE A 2 -6.907 -6.100 -3.930 1.00 25.04 H new ATOM 0 HG21 ILE A 2 -4.429 -5.834 -3.746 1.00 23.01 H new ATOM 0 HG22 ILE A 2 -3.724 -5.013 -2.333 1.00 23.01 H new ATOM 0 HG23 ILE A 2 -4.397 -6.652 -2.165 1.00 23.01 H new ATOM 0 HD11 ILE A 2 -7.801 -7.975 -2.639 1.00 13.13 H new ATOM 0 HD12 ILE A 2 -6.034 -7.878 -2.456 1.00 13.13 H new ATOM 0 HD13 ILE A 2 -7.096 -7.304 -1.149 1.00 13.13 H new ATOM 27 N CYS A 3 -3.973 -4.588 0.474 1.00 14.12 N ATOM 28 CA CYS A 3 -2.827 -3.859 1.004 1.00 31.10 C ATOM 29 C CYS A 3 -1.520 -4.542 0.614 1.00 61.14 C ATOM 30 O CYS A 3 -1.335 -5.736 0.851 1.00 11.05 O ATOM 31 CB CYS A 3 -2.926 -3.754 2.528 1.00 4.44 C ATOM 32 SG CYS A 3 -3.881 -2.318 3.113 1.00 23.31 S ATOM 0 H CYS A 3 -4.029 -5.561 0.774 1.00 14.12 H new ATOM 0 HA CYS A 3 -2.834 -2.857 0.575 1.00 31.10 H new ATOM 0 HB2 CYS A 3 -3.384 -4.664 2.915 1.00 4.44 H new ATOM 0 HB3 CYS A 3 -1.920 -3.702 2.944 1.00 4.44 H new ATOM 37 N PHE A 4 -0.614 -3.775 0.014 1.00 73.41 N ATOM 38 CA PHE A 4 0.676 -4.306 -0.410 1.00 71.12 C ATOM 39 C PHE A 4 1.782 -3.276 -0.199 1.00 1.53 C ATOM 40 O PHE A 4 1.569 -2.075 -0.365 1.00 53.41 O ATOM 41 CB PHE A 4 0.622 -4.720 -1.881 1.00 53.12 C ATOM 42 CG PHE A 4 0.053 -3.661 -2.782 1.00 43.31 C ATOM 43 CD1 PHE A 4 0.840 -2.609 -3.221 1.00 4.41 C ATOM 44 CD2 PHE A 4 -1.270 -3.718 -3.191 1.00 65.45 C ATOM 45 CE1 PHE A 4 0.319 -1.633 -4.049 1.00 41.13 C ATOM 46 CE2 PHE A 4 -1.797 -2.744 -4.018 1.00 52.43 C ATOM 47 CZ PHE A 4 -1.001 -1.701 -4.449 1.00 43.31 C ATOM 0 H PHE A 4 -0.750 -2.785 -0.189 1.00 73.41 H new ATOM 0 HA PHE A 4 0.899 -5.183 0.198 1.00 71.12 H new ATOM 0 HB2 PHE A 4 1.629 -4.969 -2.217 1.00 53.12 H new ATOM 0 HB3 PHE A 4 0.022 -5.625 -1.974 1.00 53.12 H new ATOM 0 HD1 PHE A 4 1.873 -2.551 -2.912 1.00 4.41 H new ATOM 0 HD2 PHE A 4 -1.896 -4.533 -2.860 1.00 65.45 H new ATOM 0 HE1 PHE A 4 0.944 -0.818 -4.383 1.00 41.13 H new ATOM 0 HE2 PHE A 4 -2.830 -2.799 -4.327 1.00 52.43 H new ATOM 0 HZ PHE A 4 -1.410 -0.940 -5.097 1.00 43.31 H new ATOM 57 N LYS A 5 2.966 -3.756 0.167 1.00 44.03 N ATOM 58 CA LYS A 5 4.108 -2.880 0.401 1.00 4.33 C ATOM 59 C LYS A 5 4.856 -2.602 -0.900 1.00 55.42 C ATOM 60 O LYS A 5 5.554 -3.471 -1.422 1.00 2.35 O ATOM 61 CB LYS A 5 5.058 -3.506 1.423 1.00 52.43 C ATOM 62 CG LYS A 5 4.697 -3.189 2.864 1.00 23.02 C ATOM 63 CD LYS A 5 5.819 -3.568 3.817 1.00 35.42 C ATOM 64 CE LYS A 5 6.848 -2.454 3.936 1.00 11.53 C ATOM 65 NZ LYS A 5 6.463 -1.450 4.964 1.00 62.50 N ATOM 0 H LYS A 5 3.160 -4.747 0.308 1.00 44.03 H new ATOM 0 HA LYS A 5 3.733 -1.935 0.794 1.00 4.33 H new ATOM 0 HB2 LYS A 5 5.062 -4.588 1.288 1.00 52.43 H new ATOM 0 HB3 LYS A 5 6.071 -3.157 1.226 1.00 52.43 H new ATOM 0 HG2 LYS A 5 4.481 -2.125 2.960 1.00 23.02 H new ATOM 0 HG3 LYS A 5 3.789 -3.725 3.139 1.00 23.02 H new ATOM 0 HD2 LYS A 5 5.404 -3.788 4.801 1.00 35.42 H new ATOM 0 HD3 LYS A 5 6.305 -4.478 3.465 1.00 35.42 H new ATOM 0 HE2 LYS A 5 7.818 -2.881 4.191 1.00 11.53 H new ATOM 0 HE3 LYS A 5 6.961 -1.960 2.971 1.00 11.53 H new ATOM 0 HZ1 LYS A 5 7.190 -0.708 5.014 1.00 62.50 H new ATOM 0 HZ2 LYS A 5 5.550 -1.023 4.708 1.00 62.50 H new ATOM 0 HZ3 LYS A 5 6.380 -1.916 5.890 1.00 62.50 H new ATOM 79 N ASP A 6 4.704 -1.388 -1.416 1.00 23.15 N ATOM 80 CA ASP A 6 5.367 -0.995 -2.654 1.00 13.44 C ATOM 81 C ASP A 6 6.884 -1.080 -2.510 1.00 60.30 C ATOM 82 O ASP A 6 7.426 -1.090 -1.405 1.00 61.05 O ATOM 83 CB ASP A 6 4.958 0.425 -3.050 1.00 63.32 C ATOM 84 CG ASP A 6 3.723 0.449 -3.927 1.00 60.45 C ATOM 85 OD1 ASP A 6 3.863 0.269 -5.155 1.00 24.52 O ATOM 86 OD2 ASP A 6 2.615 0.645 -3.386 1.00 72.14 O ATOM 0 H ASP A 6 4.127 -0.659 -0.996 1.00 23.15 H new ATOM 0 HA ASP A 6 5.056 -1.686 -3.438 1.00 13.44 H new ATOM 0 HB2 ASP A 6 4.772 1.011 -2.150 1.00 63.32 H new ATOM 0 HB3 ASP A 6 5.783 0.904 -3.577 1.00 63.32 H new ATOM 91 N PRO A 7 7.585 -1.142 -3.651 1.00 53.15 N ATOM 92 CA PRO A 7 9.048 -1.227 -3.677 1.00 14.42 C ATOM 93 C PRO A 7 9.712 0.069 -3.226 1.00 54.43 C ATOM 94 O PRO A 7 10.899 0.088 -2.900 1.00 23.14 O ATOM 95 CB PRO A 7 9.361 -1.503 -5.150 1.00 1.00 C ATOM 96 CG PRO A 7 8.199 -0.943 -5.896 1.00 23.00 C ATOM 97 CD PRO A 7 7.003 -1.134 -5.004 1.00 40.14 C ATOM 0 HA PRO A 7 9.424 -1.991 -2.996 1.00 14.42 H new ATOM 0 HB2 PRO A 7 10.293 -1.026 -5.453 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.474 -2.571 -5.337 1.00 1.00 H new ATOM 0 HG2 PRO A 7 8.352 0.112 -6.122 1.00 23.00 H new ATOM 0 HG3 PRO A 7 8.062 -1.457 -6.848 1.00 23.00 H new ATOM 0 HD2 PRO A 7 6.279 -0.329 -5.125 1.00 40.14 H new ATOM 0 HD3 PRO A 7 6.483 -2.066 -5.223 1.00 40.14 H new ATOM 105 N PHE A 8 8.939 1.150 -3.208 1.00 61.12 N ATOM 106 CA PHE A 8 9.454 2.450 -2.796 1.00 33.12 C ATOM 107 C PHE A 8 9.619 2.516 -1.281 1.00 52.24 C ATOM 108 O PHE A 8 10.387 3.324 -0.763 1.00 4.11 O ATOM 109 CB PHE A 8 8.517 3.565 -3.267 1.00 73.43 C ATOM 110 CG PHE A 8 8.201 3.504 -4.734 1.00 3.50 C ATOM 111 CD1 PHE A 8 9.211 3.324 -5.665 1.00 1.54 C ATOM 112 CD2 PHE A 8 6.896 3.626 -5.181 1.00 4.23 C ATOM 113 CE1 PHE A 8 8.924 3.268 -7.016 1.00 11.15 C ATOM 114 CE2 PHE A 8 6.603 3.571 -6.531 1.00 35.12 C ATOM 115 CZ PHE A 8 7.618 3.391 -7.449 1.00 53.12 C ATOM 0 H PHE A 8 7.954 1.151 -3.474 1.00 61.12 H new ATOM 0 HA PHE A 8 10.433 2.587 -3.256 1.00 33.12 H new ATOM 0 HB2 PHE A 8 7.587 3.510 -2.701 1.00 73.43 H new ATOM 0 HB3 PHE A 8 8.971 4.530 -3.041 1.00 73.43 H new ATOM 0 HD1 PHE A 8 10.234 3.226 -5.332 1.00 1.54 H new ATOM 0 HD2 PHE A 8 6.098 3.766 -4.467 1.00 4.23 H new ATOM 0 HE1 PHE A 8 9.720 3.128 -7.732 1.00 11.15 H new ATOM 0 HE2 PHE A 8 5.581 3.669 -6.867 1.00 35.12 H new ATOM 0 HZ PHE A 8 7.391 3.346 -8.504 1.00 53.12 H new ATOM 125 N GLY A 9 8.890 1.656 -0.574 1.00 10.11 N ATOM 126 CA GLY A 9 8.969 1.631 0.874 1.00 23.22 C ATOM 127 C GLY A 9 7.714 2.170 1.532 1.00 3.40 C ATOM 128 O GLY A 9 7.297 1.682 2.583 1.00 5.32 O ATOM 0 H GLY A 9 8.246 0.977 -0.980 1.00 10.11 H new ATOM 0 HA2 GLY A 9 9.140 0.608 1.208 1.00 23.22 H new ATOM 0 HA3 GLY A 9 9.827 2.220 1.198 1.00 23.22 H new ATOM 132 N SER A 10 7.110 3.180 0.914 1.00 52.14 N ATOM 133 CA SER A 10 5.899 3.789 1.449 1.00 72.15 C ATOM 134 C SER A 10 4.773 2.763 1.548 1.00 21.35 C ATOM 135 O SER A 10 4.817 1.711 0.909 1.00 3.32 O ATOM 136 CB SER A 10 5.460 4.961 0.570 1.00 42.12 C ATOM 137 OG SER A 10 4.530 5.788 1.248 1.00 43.43 O ATOM 0 H SER A 10 7.440 3.594 0.042 1.00 52.14 H new ATOM 0 HA SER A 10 6.120 4.159 2.450 1.00 72.15 H new ATOM 0 HB2 SER A 10 6.331 5.549 0.281 1.00 42.12 H new ATOM 0 HB3 SER A 10 5.012 4.582 -0.349 1.00 42.12 H new ATOM 0 HG SER A 10 4.267 6.530 0.665 1.00 43.43 H new ATOM 143 N THR A 11 3.764 3.076 2.354 1.00 25.43 N ATOM 144 CA THR A 11 2.627 2.184 2.539 1.00 52.12 C ATOM 145 C THR A 11 1.447 2.611 1.674 1.00 71.24 C ATOM 146 O THR A 11 0.906 3.705 1.838 1.00 64.55 O ATOM 147 CB THR A 11 2.180 2.141 4.013 1.00 75.41 C ATOM 148 OG1 THR A 11 3.300 1.852 4.857 1.00 22.54 O ATOM 149 CG2 THR A 11 1.098 1.091 4.219 1.00 63.14 C ATOM 0 H THR A 11 3.711 3.942 2.890 1.00 25.43 H new ATOM 0 HA THR A 11 2.954 1.189 2.237 1.00 52.12 H new ATOM 0 HB THR A 11 1.772 3.117 4.275 1.00 75.41 H new ATOM 0 HG1 THR A 11 3.007 1.828 5.792 1.00 22.54 H new ATOM 0 HG21 THR A 11 0.798 1.078 5.267 1.00 63.14 H new ATOM 0 HG22 THR A 11 0.235 1.331 3.597 1.00 63.14 H new ATOM 0 HG23 THR A 11 1.485 0.111 3.941 1.00 63.14 H new ATOM 157 N LEU A 12 1.050 1.740 0.752 1.00 51.01 N ATOM 158 CA LEU A 12 -0.069 2.026 -0.140 1.00 43.20 C ATOM 159 C LEU A 12 -1.158 0.969 -0.003 1.00 53.24 C ATOM 160 O LEU A 12 -0.872 -0.225 0.102 1.00 25.01 O ATOM 161 CB LEU A 12 0.415 2.093 -1.590 1.00 20.13 C ATOM 162 CG LEU A 12 0.892 3.462 -2.077 1.00 60.45 C ATOM 163 CD1 LEU A 12 -0.253 4.462 -2.060 1.00 25.53 C ATOM 164 CD2 LEU A 12 2.050 3.958 -1.222 1.00 74.31 C ATOM 0 H LEU A 12 1.486 0.830 0.603 1.00 51.01 H new ATOM 0 HA LEU A 12 -0.490 2.991 0.141 1.00 43.20 H new ATOM 0 HB2 LEU A 12 1.232 1.382 -1.712 1.00 20.13 H new ATOM 0 HB3 LEU A 12 -0.396 1.762 -2.238 1.00 20.13 H new ATOM 0 HG LEU A 12 1.243 3.360 -3.104 1.00 60.45 H new ATOM 0 HD11 LEU A 12 0.105 5.431 -2.410 1.00 25.53 H new ATOM 0 HD12 LEU A 12 -1.051 4.112 -2.714 1.00 25.53 H new ATOM 0 HD13 LEU A 12 -0.634 4.561 -1.044 1.00 25.53 H new ATOM 0 HD21 LEU A 12 2.377 4.933 -1.583 1.00 74.31 H new ATOM 0 HD22 LEU A 12 1.726 4.045 -0.185 1.00 74.31 H new ATOM 0 HD23 LEU A 12 2.878 3.252 -1.285 1.00 74.31 H new ATOM 176 N CYS A 13 -2.410 1.413 -0.008 1.00 33.22 N ATOM 177 CA CYS A 13 -3.546 0.505 0.114 1.00 10.43 C ATOM 178 C CYS A 13 -4.588 0.791 -0.963 1.00 14.53 C ATOM 179 O CYS A 13 -4.663 1.900 -1.492 1.00 44.24 O ATOM 180 CB CYS A 13 -4.180 0.633 1.500 1.00 13.20 C ATOM 181 SG CYS A 13 -3.325 -0.315 2.799 1.00 1.03 S ATOM 0 H CYS A 13 -2.665 2.397 -0.095 1.00 33.22 H new ATOM 0 HA CYS A 13 -3.182 -0.514 -0.019 1.00 10.43 H new ATOM 0 HB2 CYS A 13 -4.197 1.685 1.784 1.00 13.20 H new ATOM 0 HB3 CYS A 13 -5.217 0.301 1.446 1.00 13.20 H new ATOM 186 N ALA A 14 -5.391 -0.218 -1.284 1.00 41.35 N ATOM 187 CA ALA A 14 -6.430 -0.077 -2.296 1.00 62.30 C ATOM 188 C ALA A 14 -7.811 0.017 -1.655 1.00 73.45 C ATOM 189 O ALA A 14 -8.015 -0.372 -0.505 1.00 74.41 O ATOM 190 CB ALA A 14 -6.378 -1.241 -3.273 1.00 40.50 C ATOM 0 H ALA A 14 -5.342 -1.143 -0.857 1.00 41.35 H new ATOM 0 HA ALA A 14 -6.247 0.849 -2.842 1.00 62.30 H new ATOM 0 HB1 ALA A 14 -7.160 -1.122 -4.023 1.00 40.50 H new ATOM 0 HB2 ALA A 14 -5.405 -1.261 -3.764 1.00 40.50 H new ATOM 0 HB3 ALA A 14 -6.532 -2.176 -2.734 1.00 40.50 H new ATOM 196 N PRO A 15 -8.782 0.546 -2.414 1.00 51.12 N ATOM 197 CA PRO A 15 -10.161 0.703 -1.940 1.00 51.32 C ATOM 198 C PRO A 15 -10.876 -0.635 -1.784 1.00 13.22 C ATOM 199 O PRO A 15 -11.835 -0.751 -1.021 1.00 71.03 O ATOM 200 CB PRO A 15 -10.821 1.537 -3.041 1.00 33.03 C ATOM 201 CG PRO A 15 -10.021 1.252 -4.264 1.00 3.31 C ATOM 202 CD PRO A 15 -8.609 1.029 -3.794 1.00 23.45 C ATOM 0 HA PRO A 15 -10.203 1.164 -0.953 1.00 51.32 H new ATOM 0 HB2 PRO A 15 -11.866 1.257 -3.177 1.00 33.03 H new ATOM 0 HB3 PRO A 15 -10.805 2.599 -2.796 1.00 33.03 H new ATOM 0 HG2 PRO A 15 -10.403 0.373 -4.784 1.00 3.31 H new ATOM 0 HG3 PRO A 15 -10.072 2.084 -4.966 1.00 3.31 H new ATOM 0 HD2 PRO A 15 -8.090 0.298 -4.414 1.00 23.45 H new ATOM 0 HD3 PRO A 15 -8.024 1.948 -3.828 1.00 23.45 H new ATOM 210 N ASP A 16 -10.403 -1.641 -2.512 1.00 61.13 N ATOM 211 CA ASP A 16 -10.997 -2.972 -2.453 1.00 73.31 C ATOM 212 C ASP A 16 -10.214 -3.875 -1.504 1.00 33.54 C ATOM 213 O ASP A 16 -10.344 -5.099 -1.549 1.00 44.03 O ATOM 214 CB ASP A 16 -11.044 -3.596 -3.849 1.00 64.41 C ATOM 215 CG ASP A 16 -9.728 -4.240 -4.238 1.00 51.03 C ATOM 216 OD1 ASP A 16 -8.690 -3.548 -4.183 1.00 50.40 O ATOM 217 OD2 ASP A 16 -9.736 -5.436 -4.599 1.00 71.41 O ATOM 0 H ASP A 16 -9.611 -1.560 -3.149 1.00 61.13 H new ATOM 0 HA ASP A 16 -12.014 -2.872 -2.074 1.00 73.31 H new ATOM 0 HB2 ASP A 16 -11.836 -4.344 -3.883 1.00 64.41 H new ATOM 0 HB3 ASP A 16 -11.300 -2.828 -4.579 1.00 64.41 H new