USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 94:sc= 1.73 USER MOD Set 1.2: A 6 SER OG : rot 68:sc= 1.29 USER MOD Single : A 1 GLY N :NH3+ 155:sc= -0.331 (180deg=-0.85) USER MOD Single : A 5 LYS NZ :NH3+ -160:sc= -0.0749 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.778 -0.989 4.718 1.00 0.00 N ATOM 2 CA GLY A 1 -6.890 -1.720 5.552 1.00 0.00 C ATOM 3 C GLY A 1 -6.001 -2.630 4.772 1.00 0.00 C ATOM 4 O GLY A 1 -6.058 -3.856 4.938 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.620 -0.715 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.279 -1.024 6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.467 -2.305 6.268 1.00 0.00 H new ATOM 8 N ARG A 2 -5.206 -2.065 3.903 1.00 0.00 N ATOM 9 CA ARG A 2 -4.255 -2.835 3.132 1.00 0.00 C ATOM 10 C ARG A 2 -3.089 -1.958 2.762 1.00 0.00 C ATOM 11 O ARG A 2 -3.260 -0.755 2.589 1.00 0.00 O ATOM 12 CB ARG A 2 -4.880 -3.418 1.845 1.00 0.00 C ATOM 13 CG ARG A 2 -5.280 -2.385 0.792 1.00 0.00 C ATOM 14 CD ARG A 2 -5.821 -3.054 -0.460 1.00 0.00 C ATOM 15 NE ARG A 2 -7.073 -3.759 -0.198 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.473 -4.892 -0.787 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.668 -5.543 -1.620 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.674 -5.379 -0.522 1.00 0.00 N ATOM 0 H ARG A 2 -5.196 -1.064 3.707 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.929 -3.671 3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.170 -4.113 1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.763 -3.996 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.035 -1.716 1.204 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.417 -1.772 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.981 -2.303 -1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.082 -3.756 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.699 -3.351 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.735 -5.180 -1.816 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.983 -6.406 -2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.290 -4.891 0.128 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.984 -6.242 -0.968 1.00 0.00 H new ATOM 32 N CYS A 3 -1.930 -2.541 2.667 1.00 0.00 N ATOM 33 CA CYS A 3 -0.755 -1.844 2.211 1.00 0.00 C ATOM 34 C CYS A 3 -0.107 -2.681 1.131 1.00 0.00 C ATOM 35 O CYS A 3 0.028 -3.911 1.291 1.00 0.00 O ATOM 36 CB CYS A 3 0.226 -1.590 3.368 1.00 0.00 C ATOM 37 SG CYS A 3 -0.472 -0.616 4.763 1.00 0.00 S ATOM 0 H CYS A 3 -1.769 -3.520 2.904 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.035 -0.868 1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.573 -2.550 3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.100 -1.067 2.978 1.00 0.00 H new ATOM 42 N THR A 4 0.241 -2.057 0.030 1.00 0.00 N ATOM 43 CA THR A 4 0.842 -2.754 -1.076 1.00 0.00 C ATOM 44 C THR A 4 2.278 -3.118 -0.755 1.00 0.00 C ATOM 45 O THR A 4 2.980 -2.370 -0.050 1.00 0.00 O ATOM 46 CB THR A 4 0.809 -1.891 -2.358 1.00 0.00 C ATOM 47 OG1 THR A 4 1.483 -0.644 -2.122 1.00 0.00 O ATOM 48 CG2 THR A 4 -0.625 -1.620 -2.796 1.00 0.00 C ATOM 0 H THR A 4 0.115 -1.056 -0.121 1.00 0.00 H new ATOM 0 HA THR A 4 0.266 -3.663 -1.247 1.00 0.00 H new ATOM 0 HB THR A 4 1.316 -2.439 -3.152 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.419 -0.720 -2.402 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.620 -1.011 -3.700 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.129 -2.565 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.153 -1.089 -2.004 1.00 0.00 H new ATOM 56 N LYS A 5 2.715 -4.253 -1.241 1.00 0.00 N ATOM 57 CA LYS A 5 4.067 -4.662 -1.054 1.00 0.00 C ATOM 58 C LYS A 5 4.902 -4.096 -2.166 1.00 0.00 C ATOM 59 O LYS A 5 5.161 -4.742 -3.184 1.00 0.00 O ATOM 60 CB LYS A 5 4.198 -6.174 -0.955 1.00 0.00 C ATOM 61 CG LYS A 5 3.452 -6.747 0.224 1.00 0.00 C ATOM 62 CD LYS A 5 3.633 -8.242 0.335 1.00 0.00 C ATOM 63 CE LYS A 5 2.953 -8.775 1.581 1.00 0.00 C ATOM 64 NZ LYS A 5 3.502 -8.165 2.815 1.00 0.00 N ATOM 0 H LYS A 5 2.142 -4.908 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 5 4.429 -4.273 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.823 -6.628 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.252 -6.439 -0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.801 -6.270 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.391 -6.516 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.219 -8.730 -0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.696 -8.483 0.364 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.883 -8.577 1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.075 -9.857 1.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.276 -8.769 3.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.534 -8.073 2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.082 -7.224 2.954 1.00 0.00 H new ATOM 78 N SER A 6 5.213 -2.864 -2.002 1.00 0.00 N ATOM 79 CA SER A 6 5.968 -2.109 -2.924 1.00 0.00 C ATOM 80 C SER A 6 6.716 -1.057 -2.136 1.00 0.00 C ATOM 81 O SER A 6 6.519 -0.949 -0.917 1.00 0.00 O ATOM 82 CB SER A 6 4.997 -1.465 -3.917 1.00 0.00 C ATOM 83 OG SER A 6 3.950 -0.759 -3.226 1.00 0.00 O ATOM 0 H SER A 6 4.933 -2.330 -1.179 1.00 0.00 H new ATOM 0 HA SER A 6 6.679 -2.721 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.538 -0.777 -4.567 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.562 -2.233 -4.557 1.00 0.00 H new ATOM 0 HG SER A 6 4.327 0.025 -2.774 1.00 0.00 H new ATOM 89 N ILE A 7 7.585 -0.333 -2.776 1.00 0.00 N ATOM 90 CA ILE A 7 8.253 0.770 -2.134 1.00 0.00 C ATOM 91 C ILE A 7 7.883 2.042 -2.884 1.00 0.00 C ATOM 92 O ILE A 7 8.188 2.162 -4.071 1.00 0.00 O ATOM 93 CB ILE A 7 9.807 0.597 -2.103 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.214 -0.656 -1.296 1.00 0.00 C ATOM 95 CG2 ILE A 7 10.497 1.846 -1.540 1.00 0.00 C ATOM 96 CD1 ILE A 7 9.801 -0.635 0.169 1.00 0.00 C ATOM 0 H ILE A 7 7.852 -0.484 -3.749 1.00 0.00 H new ATOM 0 HA ILE A 7 7.928 0.816 -1.094 1.00 0.00 H new ATOM 0 HB ILE A 7 10.139 0.462 -3.132 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.775 -1.534 -1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.296 -0.771 -1.352 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.576 1.693 -1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.257 2.707 -2.164 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.149 2.027 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.130 -1.555 0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.261 0.220 0.664 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.716 -0.555 0.240 1.00 0.00 H new ATOM 108 N PRO A 8 7.184 2.988 -2.242 1.00 0.00 N ATOM 109 CA PRO A 8 6.729 2.871 -0.842 1.00 0.00 C ATOM 110 C PRO A 8 5.438 2.026 -0.704 1.00 0.00 C ATOM 111 O PRO A 8 4.703 1.832 -1.696 1.00 0.00 O ATOM 112 CB PRO A 8 6.437 4.325 -0.477 1.00 0.00 C ATOM 113 CG PRO A 8 5.996 4.946 -1.753 1.00 0.00 C ATOM 114 CD PRO A 8 6.793 4.281 -2.837 1.00 0.00 C ATOM 0 HA PRO A 8 7.462 2.374 -0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.663 4.395 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.323 4.820 -0.080 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.927 4.799 -1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.172 6.022 -1.744 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.201 4.143 -3.742 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.665 4.874 -3.114 1.00 0.00 H new ATOM 122 N PRO A 9 5.162 1.479 0.502 1.00 0.00 N ATOM 123 CA PRO A 9 3.944 0.714 0.759 1.00 0.00 C ATOM 124 C PRO A 9 2.721 1.628 0.782 1.00 0.00 C ATOM 125 O PRO A 9 2.582 2.498 1.660 1.00 0.00 O ATOM 126 CB PRO A 9 4.170 0.092 2.151 1.00 0.00 C ATOM 127 CG PRO A 9 5.618 0.299 2.443 1.00 0.00 C ATOM 128 CD PRO A 9 6.017 1.534 1.697 1.00 0.00 C ATOM 0 HA PRO A 9 3.758 -0.033 -0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.544 0.573 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.915 -0.968 2.154 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.787 0.418 3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.208 -0.559 2.121 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.838 2.436 2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.076 1.527 1.438 1.00 0.00 H new ATOM 136 N ARG A 10 1.860 1.447 -0.180 1.00 0.00 N ATOM 137 CA ARG A 10 0.680 2.259 -0.322 1.00 0.00 C ATOM 138 C ARG A 10 -0.436 1.659 0.500 1.00 0.00 C ATOM 139 O ARG A 10 -0.914 0.566 0.203 1.00 0.00 O ATOM 140 CB ARG A 10 0.289 2.320 -1.793 1.00 0.00 C ATOM 141 CG ARG A 10 1.364 2.929 -2.680 1.00 0.00 C ATOM 142 CD ARG A 10 1.090 2.670 -4.146 1.00 0.00 C ATOM 143 NE ARG A 10 -0.195 3.205 -4.600 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.906 2.702 -5.619 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.481 1.609 -6.255 1.00 0.00 N ATOM 146 NH2 ARG A 10 -2.038 3.296 -6.000 1.00 0.00 N ATOM 0 H ARG A 10 1.957 0.726 -0.895 1.00 0.00 H new ATOM 0 HA ARG A 10 0.873 3.271 0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.067 1.312 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.627 2.902 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.417 4.003 -2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.336 2.514 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.890 3.111 -4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.113 1.596 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.574 4.014 -4.108 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.386 1.155 -5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.023 1.227 -7.030 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.363 4.133 -5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.579 2.913 -6.775 1.00 0.00 H new ATOM 160 N CYS A 11 -0.797 2.327 1.551 1.00 0.00 N ATOM 161 CA CYS A 11 -1.845 1.875 2.419 1.00 0.00 C ATOM 162 C CYS A 11 -3.155 2.547 2.059 1.00 0.00 C ATOM 163 O CYS A 11 -3.201 3.760 1.820 1.00 0.00 O ATOM 164 CB CYS A 11 -1.470 2.128 3.877 1.00 0.00 C ATOM 165 SG CYS A 11 0.087 1.303 4.384 1.00 0.00 S ATOM 0 H CYS A 11 -0.371 3.209 1.835 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.975 0.801 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.372 3.202 4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.281 1.782 4.518 1.00 0.00 H new ATOM 170 N PHE A 12 -4.197 1.766 1.977 1.00 0.00 N ATOM 171 CA PHE A 12 -5.508 2.255 1.626 1.00 0.00 C ATOM 172 C PHE A 12 -6.460 2.080 2.808 1.00 0.00 C ATOM 173 O PHE A 12 -6.315 1.115 3.571 1.00 0.00 O ATOM 174 CB PHE A 12 -6.032 1.527 0.380 1.00 0.00 C ATOM 175 CG PHE A 12 -5.179 1.739 -0.844 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.269 0.777 -1.250 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.283 2.904 -1.582 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.483 0.974 -2.365 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.498 3.105 -2.699 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.598 2.138 -3.089 1.00 0.00 C ATOM 0 H PHE A 12 -4.163 0.762 2.153 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.444 3.317 1.391 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.091 0.459 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.046 1.867 0.170 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.174 -0.139 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.987 3.666 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.778 0.215 -2.670 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.589 4.019 -3.267 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.983 2.294 -3.963 1.00 0.00 H new ATOM 190 N PRO A 13 -7.450 3.009 2.963 1.00 0.00 N ATOM 191 CA PRO A 13 -8.414 3.057 4.103 1.00 0.00 C ATOM 192 C PRO A 13 -9.129 1.742 4.439 1.00 0.00 C ATOM 193 O PRO A 13 -9.584 1.557 5.568 1.00 0.00 O ATOM 194 CB PRO A 13 -9.449 4.109 3.671 1.00 0.00 C ATOM 195 CG PRO A 13 -9.154 4.401 2.238 1.00 0.00 C ATOM 196 CD PRO A 13 -7.698 4.130 2.044 1.00 0.00 C ATOM 0 HA PRO A 13 -7.867 3.284 5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.465 3.732 3.793 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.368 5.010 4.279 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.757 3.773 1.582 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.392 5.437 1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.470 3.865 1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.088 4.999 2.292 1.00 0.00 H new ATOM 204 N ASP A 14 -9.221 0.834 3.480 1.00 0.00 N ATOM 205 CA ASP A 14 -9.887 -0.455 3.712 1.00 0.00 C ATOM 206 C ASP A 14 -9.026 -1.356 4.574 1.00 0.00 C ATOM 207 O ASP A 14 -9.500 -2.360 5.115 1.00 0.00 O ATOM 208 CB ASP A 14 -10.252 -1.168 2.404 1.00 0.00 C ATOM 209 CG ASP A 14 -9.058 -1.511 1.564 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.621 -0.651 0.776 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.550 -2.637 1.664 1.00 0.00 O ATOM 0 H ASP A 14 -8.849 0.956 2.538 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.818 -0.239 4.237 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.799 -2.082 2.636 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.924 -0.533 1.827 1.00 0.00 H new