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= -0.113 (180deg=-0.113) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.826 -3.633 0.245 1.00 4.25 N ATOM 2 CA GLY A 1 -9.202 -4.442 1.276 1.00 13.44 C ATOM 3 C GLY A 1 -7.802 -4.884 0.897 1.00 14.14 C ATOM 4 O GLY A 1 -7.012 -5.272 1.758 1.00 23.04 O ATOM 0 H2 GLY A 1 -10.781 -3.356 0.551 1.00 4.25 H new ATOM 0 HA2 GLY A 1 -9.161 -3.873 2.205 1.00 13.44 H new ATOM 0 HA3 GLY A 1 -9.818 -5.321 1.467 1.00 13.44 H new ATOM 8 N ILE A 2 -7.495 -4.827 -0.395 1.00 22.10 N ATOM 9 CA ILE A 2 -6.180 -5.224 -0.885 1.00 74.34 C ATOM 10 C ILE A 2 -5.156 -4.116 -0.673 1.00 45.24 C ATOM 11 O ILE A 2 -5.444 -2.939 -0.891 1.00 22.15 O ATOM 12 CB ILE A 2 -6.224 -5.588 -2.381 1.00 53.30 C ATOM 13 CG1 ILE A 2 -7.241 -6.704 -2.628 1.00 3.10 C ATOM 14 CG2 ILE A 2 -4.844 -6.005 -2.866 1.00 23.32 C ATOM 15 CD1 ILE A 2 -7.569 -6.910 -4.091 1.00 45.13 C ATOM 0 H ILE A 2 -8.138 -4.510 -1.121 1.00 22.10 H new ATOM 0 HA ILE A 2 -5.883 -6.103 -0.313 1.00 74.34 H new ATOM 0 HB ILE A 2 -6.535 -4.708 -2.944 1.00 53.30 H new ATOM 0 HG12 ILE A 2 -6.853 -7.636 -2.216 1.00 3.10 H new ATOM 0 HG13 ILE A 2 -8.159 -6.474 -2.087 1.00 3.10 H new ATOM 0 HG21 ILE A 2 -4.892 -6.259 -3.925 1.00 23.32 H new ATOM 0 HG22 ILE A 2 -4.144 -5.182 -2.722 1.00 23.32 H new ATOM 0 HG23 ILE A 2 -4.506 -6.873 -2.300 1.00 23.32 H new ATOM 0 HD11 ILE A 2 -8.296 -7.716 -4.191 1.00 45.13 H new ATOM 0 HD12 ILE A 2 -7.987 -5.991 -4.503 1.00 45.13 H new ATOM 0 HD13 ILE A 2 -6.661 -7.171 -4.634 1.00 45.13 H new ATOM 27 N CYS A 3 -3.957 -4.499 -0.246 1.00 42.21 N ATOM 28 CA CYS A 3 -2.887 -3.539 -0.005 1.00 71.34 C ATOM 29 C CYS A 3 -1.663 -3.863 -0.857 1.00 73.30 C ATOM 30 O CYS A 3 -1.510 -4.983 -1.342 1.00 52.43 O ATOM 31 CB CYS A 3 -2.503 -3.533 1.477 1.00 34.14 C ATOM 32 SG CYS A 3 -3.503 -2.403 2.498 1.00 14.12 S ATOM 0 H CYS A 3 -3.702 -5.469 -0.060 1.00 42.21 H new ATOM 0 HA CYS A 3 -3.251 -2.550 -0.284 1.00 71.34 H new ATOM 0 HB2 CYS A 3 -2.601 -4.545 1.871 1.00 34.14 H new ATOM 0 HB3 CYS A 3 -1.453 -3.255 1.568 1.00 34.14 H new ATOM 37 N PHE A 4 -0.794 -2.872 -1.035 1.00 53.44 N ATOM 38 CA PHE A 4 0.416 -3.051 -1.829 1.00 23.41 C ATOM 39 C PHE A 4 1.640 -2.532 -1.079 1.00 32.31 C ATOM 40 O PHE A 4 1.595 -1.474 -0.452 1.00 22.13 O ATOM 41 CB PHE A 4 0.282 -2.329 -3.171 1.00 22.32 C ATOM 42 CG PHE A 4 -0.965 -2.692 -3.925 1.00 31.11 C ATOM 43 CD1 PHE A 4 -1.176 -3.993 -4.355 1.00 74.54 C ATOM 44 CD2 PHE A 4 -1.926 -1.734 -4.205 1.00 63.40 C ATOM 45 CE1 PHE A 4 -2.324 -4.329 -5.049 1.00 45.41 C ATOM 46 CE2 PHE A 4 -3.075 -2.064 -4.899 1.00 42.25 C ATOM 47 CZ PHE A 4 -3.274 -3.365 -5.321 1.00 62.33 C ATOM 0 H PHE A 4 -0.906 -1.938 -0.640 1.00 53.44 H new ATOM 0 HA PHE A 4 0.548 -4.118 -2.010 1.00 23.41 H new ATOM 0 HB2 PHE A 4 0.292 -1.253 -2.998 1.00 22.32 H new ATOM 0 HB3 PHE A 4 1.150 -2.561 -3.788 1.00 22.32 H new ATOM 0 HD1 PHE A 4 -0.436 -4.752 -4.146 1.00 74.54 H new ATOM 0 HD2 PHE A 4 -1.775 -0.716 -3.877 1.00 63.40 H new ATOM 0 HE1 PHE A 4 -2.477 -5.346 -5.378 1.00 45.41 H new ATOM 0 HE2 PHE A 4 -3.816 -1.307 -5.111 1.00 42.25 H new ATOM 0 HZ PHE A 4 -4.171 -3.627 -5.862 1.00 62.33 H new ATOM 57 N LYS A 5 2.732 -3.285 -1.148 1.00 15.11 N ATOM 58 CA LYS A 5 3.969 -2.904 -0.478 1.00 24.41 C ATOM 59 C LYS A 5 5.118 -2.795 -1.476 1.00 74.40 C ATOM 60 O LYS A 5 5.599 -3.803 -1.994 1.00 5.04 O ATOM 61 CB LYS A 5 4.318 -3.921 0.611 1.00 2.41 C ATOM 62 CG LYS A 5 3.538 -3.726 1.899 1.00 12.11 C ATOM 63 CD LYS A 5 3.787 -4.860 2.879 1.00 11.42 C ATOM 64 CE LYS A 5 5.172 -4.766 3.499 1.00 42.24 C ATOM 65 NZ LYS A 5 5.497 -5.968 4.316 1.00 40.43 N ATOM 0 H LYS A 5 2.785 -4.164 -1.662 1.00 15.11 H new ATOM 0 HA LYS A 5 3.818 -1.927 -0.018 1.00 24.41 H new ATOM 0 HB2 LYS A 5 4.131 -4.925 0.231 1.00 2.41 H new ATOM 0 HB3 LYS A 5 5.384 -3.856 0.829 1.00 2.41 H new ATOM 0 HG2 LYS A 5 3.822 -2.779 2.358 1.00 12.11 H new ATOM 0 HG3 LYS A 5 2.473 -3.665 1.675 1.00 12.11 H new ATOM 0 HD2 LYS A 5 3.033 -4.835 3.665 1.00 11.42 H new ATOM 0 HD3 LYS A 5 3.681 -5.816 2.366 1.00 11.42 H new ATOM 0 HE2 LYS A 5 5.916 -4.651 2.711 1.00 42.24 H new ATOM 0 HE3 LYS A 5 5.230 -3.875 4.124 1.00 42.24 H new ATOM 0 HZ1 LYS A 5 6.449 -5.865 4.721 1.00 40.43 H new ATOM 0 HZ2 LYS A 5 4.802 -6.064 5.084 1.00 40.43 H new ATOM 0 HZ3 LYS A 5 5.467 -6.816 3.714 1.00 40.43 H new ATOM 79 N ASP A 6 5.553 -1.568 -1.740 1.00 72.34 N ATOM 80 CA ASP A 6 6.646 -1.329 -2.673 1.00 43.23 C ATOM 81 C ASP A 6 7.992 -1.368 -1.955 1.00 34.13 C ATOM 82 O ASP A 6 8.077 -1.226 -0.736 1.00 73.34 O ATOM 83 CB ASP A 6 6.465 0.021 -3.370 1.00 51.25 C ATOM 84 CG ASP A 6 5.622 -0.083 -4.625 1.00 53.53 C ATOM 85 OD1 ASP A 6 4.735 -0.962 -4.672 1.00 41.11 O ATOM 86 OD2 ASP A 6 5.849 0.712 -5.561 1.00 54.25 O ATOM 0 H ASP A 6 5.165 -0.723 -1.320 1.00 72.34 H new ATOM 0 HA ASP A 6 6.631 -2.121 -3.422 1.00 43.23 H new ATOM 0 HB2 ASP A 6 5.998 0.723 -2.679 1.00 51.25 H new ATOM 0 HB3 ASP A 6 7.443 0.428 -3.626 1.00 51.25 H new ATOM 91 N PRO A 7 9.070 -1.567 -2.729 1.00 71.14 N ATOM 92 CA PRO A 7 10.431 -1.630 -2.188 1.00 52.53 C ATOM 93 C PRO A 7 10.920 -0.276 -1.686 1.00 32.23 C ATOM 94 O PRO A 7 11.868 -0.196 -0.907 1.00 44.34 O ATOM 95 CB PRO A 7 11.267 -2.091 -3.385 1.00 74.31 C ATOM 96 CG PRO A 7 10.492 -1.651 -4.580 1.00 44.23 C ATOM 97 CD PRO A 7 9.043 -1.745 -4.190 1.00 22.20 C ATOM 0 HA PRO A 7 10.496 -2.292 -1.325 1.00 52.53 H new ATOM 0 HB2 PRO A 7 12.260 -1.643 -3.370 1.00 74.31 H new ATOM 0 HB3 PRO A 7 11.405 -3.172 -3.379 1.00 74.31 H new ATOM 0 HG2 PRO A 7 10.755 -0.632 -4.862 1.00 44.23 H new ATOM 0 HG3 PRO A 7 10.707 -2.285 -5.440 1.00 44.23 H new ATOM 0 HD2 PRO A 7 8.445 -0.975 -4.677 1.00 22.20 H new ATOM 0 HD3 PRO A 7 8.613 -2.707 -4.470 1.00 22.20 H new ATOM 105 N PHE A 8 10.264 0.788 -2.138 1.00 10.13 N ATOM 106 CA PHE A 8 10.633 2.141 -1.735 1.00 14.03 C ATOM 107 C PHE A 8 10.166 2.430 -0.312 1.00 3.14 C ATOM 108 O PHE A 8 10.696 3.314 0.360 1.00 13.32 O ATOM 109 CB PHE A 8 10.030 3.164 -2.700 1.00 30.13 C ATOM 110 CG PHE A 8 10.812 3.323 -3.972 1.00 55.40 C ATOM 111 CD1 PHE A 8 10.699 2.389 -4.990 1.00 2.10 C ATOM 112 CD2 PHE A 8 11.659 4.404 -4.151 1.00 34.00 C ATOM 113 CE1 PHE A 8 11.418 2.531 -6.162 1.00 10.22 C ATOM 114 CE2 PHE A 8 12.380 4.552 -5.321 1.00 2.52 C ATOM 115 CZ PHE A 8 12.259 3.614 -6.329 1.00 63.43 C ATOM 0 H PHE A 8 9.475 0.740 -2.783 1.00 10.13 H new ATOM 0 HA PHE A 8 11.720 2.220 -1.765 1.00 14.03 H new ATOM 0 HB2 PHE A 8 9.011 2.864 -2.945 1.00 30.13 H new ATOM 0 HB3 PHE A 8 9.966 4.130 -2.199 1.00 30.13 H new ATOM 0 HD1 PHE A 8 10.042 1.541 -4.866 1.00 2.10 H new ATOM 0 HD2 PHE A 8 11.757 5.140 -3.367 1.00 34.00 H new ATOM 0 HE1 PHE A 8 11.322 1.795 -6.947 1.00 10.22 H new ATOM 0 HE2 PHE A 8 13.037 5.400 -5.447 1.00 2.52 H new ATOM 0 HZ PHE A 8 12.820 3.728 -7.245 1.00 63.43 H new ATOM 125 N GLY A 9 9.169 1.677 0.143 1.00 32.32 N ATOM 126 CA GLY A 9 8.646 1.868 1.483 1.00 42.44 C ATOM 127 C GLY A 9 7.278 2.520 1.485 1.00 21.11 C ATOM 128 O GLY A 9 6.579 2.510 2.498 1.00 0.33 O ATOM 0 H GLY A 9 8.714 0.938 -0.393 1.00 32.32 H new ATOM 0 HA2 GLY A 9 8.586 0.903 1.987 1.00 42.44 H new ATOM 0 HA3 GLY A 9 9.339 2.484 2.056 1.00 42.44 H new ATOM 132 N SER A 10 6.895 3.091 0.347 1.00 52.03 N ATOM 133 CA SER A 10 5.603 3.755 0.223 1.00 31.35 C ATOM 134 C SER A 10 4.465 2.799 0.566 1.00 24.42 C ATOM 135 O SER A 10 4.433 1.660 0.100 1.00 20.33 O ATOM 136 CB SER A 10 5.419 4.299 -1.196 1.00 55.55 C ATOM 137 OG SER A 10 6.048 3.458 -2.148 1.00 4.31 O ATOM 0 H SER A 10 7.461 3.107 -0.502 1.00 52.03 H new ATOM 0 HA SER A 10 5.580 4.586 0.928 1.00 31.35 H new ATOM 0 HB2 SER A 10 4.356 4.380 -1.423 1.00 55.55 H new ATOM 0 HB3 SER A 10 5.836 5.304 -1.261 1.00 55.55 H new ATOM 0 HG SER A 10 5.915 3.825 -3.047 1.00 4.31 H new ATOM 143 N THR A 11 3.530 3.273 1.385 1.00 13.32 N ATOM 144 CA THR A 11 2.390 2.461 1.793 1.00 10.15 C ATOM 145 C THR A 11 1.186 2.714 0.892 1.00 61.13 C ATOM 146 O THR A 11 0.648 3.821 0.854 1.00 45.11 O ATOM 147 CB THR A 11 1.993 2.744 3.254 1.00 53.00 C ATOM 148 OG1 THR A 11 3.135 2.606 4.107 1.00 21.11 O ATOM 149 CG2 THR A 11 0.896 1.794 3.710 1.00 73.32 C ATOM 0 H THR A 11 3.540 4.214 1.778 1.00 13.32 H new ATOM 0 HA THR A 11 2.695 1.418 1.703 1.00 10.15 H new ATOM 0 HB THR A 11 1.616 3.765 3.314 1.00 53.00 H new ATOM 0 HG1 THR A 11 2.875 2.789 5.034 1.00 21.11 H new ATOM 0 HG21 THR A 11 0.632 2.013 4.745 1.00 73.32 H new ATOM 0 HG22 THR A 11 0.018 1.921 3.077 1.00 73.32 H new ATOM 0 HG23 THR A 11 1.251 0.766 3.636 1.00 73.32 H new ATOM 157 N LEU A 12 0.765 1.681 0.170 1.00 4.31 N ATOM 158 CA LEU A 12 -0.377 1.791 -0.730 1.00 73.35 C ATOM 159 C LEU A 12 -1.491 0.835 -0.314 1.00 14.14 C ATOM 160 O LEU A 12 -1.241 -0.331 -0.010 1.00 62.04 O ATOM 161 CB LEU A 12 0.052 1.499 -2.168 1.00 1.11 C ATOM 162 CG LEU A 12 0.503 2.705 -2.993 1.00 62.25 C ATOM 163 CD1 LEU A 12 -0.668 3.637 -3.260 1.00 22.32 C ATOM 164 CD2 LEU A 12 1.626 3.446 -2.282 1.00 62.21 C ATOM 0 H LEU A 12 1.198 0.758 0.191 1.00 4.31 H new ATOM 0 HA LEU A 12 -0.758 2.811 -0.672 1.00 73.35 H new ATOM 0 HB2 LEU A 12 0.867 0.776 -2.143 1.00 1.11 H new ATOM 0 HB3 LEU A 12 -0.781 1.022 -2.684 1.00 1.11 H new ATOM 0 HG LEU A 12 0.880 2.346 -3.951 1.00 62.25 H new ATOM 0 HD11 LEU A 12 -0.328 4.489 -3.848 1.00 22.32 H new ATOM 0 HD12 LEU A 12 -1.441 3.101 -3.811 1.00 22.32 H new ATOM 0 HD13 LEU A 12 -1.076 3.990 -2.313 1.00 22.32 H new ATOM 0 HD21 LEU A 12 1.935 4.301 -2.883 1.00 62.21 H new ATOM 0 HD22 LEU A 12 1.275 3.793 -1.310 1.00 62.21 H new ATOM 0 HD23 LEU A 12 2.474 2.775 -2.143 1.00 62.21 H new ATOM 176 N CYS A 13 -2.721 1.336 -0.307 1.00 30.40 N ATOM 177 CA CYS A 13 -3.875 0.528 0.068 1.00 50.22 C ATOM 178 C CYS A 13 -5.080 0.857 -0.809 1.00 4.35 C ATOM 179 O CYS A 13 -5.282 2.007 -1.196 1.00 32.44 O ATOM 180 CB CYS A 13 -4.227 0.755 1.540 1.00 5.41 C ATOM 181 SG CYS A 13 -3.376 -0.374 2.690 1.00 42.31 S ATOM 0 H CYS A 13 -2.945 2.299 -0.557 1.00 30.40 H new ATOM 0 HA CYS A 13 -3.615 -0.520 -0.080 1.00 50.22 H new ATOM 0 HB2 CYS A 13 -3.981 1.783 1.807 1.00 5.41 H new ATOM 0 HB3 CYS A 13 -5.304 0.642 1.667 1.00 5.41 H new ATOM 186 N ALA A 14 -5.874 -0.162 -1.120 1.00 1.23 N ATOM 187 CA ALA A 14 -7.059 0.020 -1.950 1.00 43.31 C ATOM 188 C ALA A 14 -8.329 -0.012 -1.107 1.00 40.20 C ATOM 189 O ALA A 14 -8.344 -0.511 0.018 1.00 53.20 O ATOM 190 CB ALA A 14 -7.113 -1.049 -3.031 1.00 75.12 C ATOM 0 H ALA A 14 -5.719 -1.121 -0.810 1.00 1.23 H new ATOM 0 HA ALA A 14 -6.995 0.999 -2.425 1.00 43.31 H new ATOM 0 HB1 ALA A 14 -8.002 -0.902 -3.644 1.00 75.12 H new ATOM 0 HB2 ALA A 14 -6.224 -0.978 -3.658 1.00 75.12 H new ATOM 0 HB3 ALA A 14 -7.151 -2.034 -2.567 1.00 75.12 H new ATOM 196 N PRO A 15 -9.422 0.535 -1.662 1.00 43.11 N ATOM 197 CA PRO A 15 -10.717 0.582 -0.978 1.00 63.24 C ATOM 198 C PRO A 15 -11.354 -0.798 -0.846 1.00 33.23 C ATOM 199 O PRO A 15 -12.281 -0.991 -0.061 1.00 62.15 O ATOM 200 CB PRO A 15 -11.564 1.478 -1.884 1.00 34.50 C ATOM 201 CG PRO A 15 -10.948 1.342 -3.234 1.00 74.42 C ATOM 202 CD PRO A 15 -9.475 1.148 -2.999 1.00 34.42 C ATOM 0 HA PRO A 15 -10.625 0.951 0.044 1.00 63.24 H new ATOM 0 HB2 PRO A 15 -12.607 1.161 -1.891 1.00 34.50 H new ATOM 0 HB3 PRO A 15 -11.548 2.513 -1.544 1.00 34.50 H new ATOM 0 HG2 PRO A 15 -11.372 0.495 -3.773 1.00 74.42 H new ATOM 0 HG3 PRO A 15 -11.133 2.230 -3.839 1.00 74.42 H new ATOM 0 HD2 PRO A 15 -9.029 0.502 -3.755 1.00 34.42 H new ATOM 0 HD3 PRO A 15 -8.935 2.094 -3.029 1.00 34.42 H new ATOM 210 N ASP A 16 -10.850 -1.752 -1.620 1.00 51.41 N ATOM 211 CA ASP A 16 -11.369 -3.115 -1.589 1.00 53.52 C ATOM 212 C ASP A 16 -11.077 -3.778 -0.246 1.00 12.45 C ATOM 213 O ASP A 16 -11.768 -4.713 0.159 1.00 40.10 O ATOM 214 CB ASP A 16 -10.760 -3.942 -2.723 1.00 23.22 C ATOM 215 CG ASP A 16 -11.295 -3.542 -4.084 1.00 32.41 C ATOM 216 OD1 ASP A 16 -12.451 -3.899 -4.395 1.00 43.02 O ATOM 217 OD2 ASP A 16 -10.559 -2.872 -4.838 1.00 51.41 O ATOM 0 H ASP A 16 -10.083 -1.607 -2.277 1.00 51.41 H new ATOM 0 HA ASP A 16 -12.450 -3.068 -1.724 1.00 53.52 H new ATOM 0 HB2 ASP A 16 -9.676 -3.824 -2.713 1.00 23.22 H new ATOM 0 HB3 ASP A 16 -10.968 -4.998 -2.550 1.00 23.22 H new