USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 101:sc= 1.33 USER MOD Set 1.2: A 6 SER OG : rot 79:sc= 0.613 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0995 (180deg=-0.0995) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.002 0.963 8.056 1.00 0.00 N ATOM 2 CA GLY A 1 10.733 2.157 8.464 1.00 0.00 C ATOM 3 C GLY A 1 11.759 2.630 7.443 1.00 0.00 C ATOM 4 O GLY A 1 11.888 3.832 7.204 1.00 0.00 O ATOM 0 H2 GLY A 1 9.323 0.701 8.799 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.021 2.962 8.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.240 1.956 9.408 1.00 0.00 H new ATOM 8 N ARG A 2 12.501 1.685 6.856 1.00 0.00 N ATOM 9 CA ARG A 2 13.541 2.000 5.868 1.00 0.00 C ATOM 10 C ARG A 2 13.025 2.943 4.778 1.00 0.00 C ATOM 11 O ARG A 2 11.957 2.722 4.217 1.00 0.00 O ATOM 12 CB ARG A 2 14.052 0.708 5.227 1.00 0.00 C ATOM 13 CG ARG A 2 15.188 0.917 4.237 1.00 0.00 C ATOM 14 CD ARG A 2 15.542 -0.376 3.516 1.00 0.00 C ATOM 15 NE ARG A 2 15.917 -1.449 4.442 1.00 0.00 N ATOM 16 CZ ARG A 2 17.022 -1.448 5.194 1.00 0.00 C ATOM 17 NH1 ARG A 2 17.903 -0.453 5.107 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.255 -2.455 6.029 1.00 0.00 N ATOM 0 H ARG A 2 12.400 0.689 7.049 1.00 0.00 H new ATOM 0 HA ARG A 2 14.353 2.506 6.391 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.389 0.032 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.224 0.216 4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.902 1.675 3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 2 16.065 1.294 4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.691 -0.699 2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.366 -0.190 2.827 1.00 0.00 H new ATOM 0 HE ARG A 2 15.292 -2.251 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.738 0.319 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.743 -0.463 5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.591 -3.227 6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.098 -2.456 6.604 1.00 0.00 H new ATOM 32 N CYS A 3 13.799 3.991 4.481 1.00 0.00 N ATOM 33 CA CYS A 3 13.422 4.965 3.453 1.00 0.00 C ATOM 34 C CYS A 3 14.445 4.990 2.315 1.00 0.00 C ATOM 35 O CYS A 3 15.652 4.919 2.557 1.00 0.00 O ATOM 36 CB CYS A 3 13.302 6.366 4.058 1.00 0.00 C ATOM 37 SG CYS A 3 12.111 6.496 5.432 1.00 0.00 S ATOM 0 H CYS A 3 14.690 4.186 4.938 1.00 0.00 H new ATOM 0 HA CYS A 3 12.456 4.661 3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.283 6.680 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.009 7.063 3.273 1.00 0.00 H new ATOM 42 N THR A 4 13.958 5.103 1.076 1.00 0.00 N ATOM 43 CA THR A 4 14.837 5.152 -0.092 1.00 0.00 C ATOM 44 C THR A 4 15.447 6.542 -0.257 1.00 0.00 C ATOM 45 O THR A 4 14.897 7.531 0.230 1.00 0.00 O ATOM 46 CB THR A 4 14.096 4.769 -1.391 1.00 0.00 C ATOM 47 OG1 THR A 4 13.019 5.681 -1.635 1.00 0.00 O ATOM 48 CG2 THR A 4 13.555 3.349 -1.312 1.00 0.00 C ATOM 0 H THR A 4 12.963 5.162 0.858 1.00 0.00 H new ATOM 0 HA THR A 4 15.628 4.422 0.083 1.00 0.00 H new ATOM 0 HB THR A 4 14.810 4.824 -2.213 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.291 6.335 -2.312 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.038 3.105 -2.240 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.380 2.653 -1.163 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.859 3.271 -0.477 1.00 0.00 H new ATOM 56 N LYS A 5 16.583 6.613 -0.950 1.00 0.00 N ATOM 57 CA LYS A 5 17.265 7.889 -1.184 1.00 0.00 C ATOM 58 C LYS A 5 16.695 8.613 -2.411 1.00 0.00 C ATOM 59 O LYS A 5 17.420 9.316 -3.120 1.00 0.00 O ATOM 60 CB LYS A 5 18.777 7.668 -1.355 1.00 0.00 C ATOM 61 CG LYS A 5 19.502 7.261 -0.076 1.00 0.00 C ATOM 62 CD LYS A 5 19.029 5.915 0.459 1.00 0.00 C ATOM 63 CE LYS A 5 19.286 4.790 -0.533 1.00 0.00 C ATOM 64 NZ LYS A 5 18.799 3.478 -0.023 1.00 0.00 N ATOM 0 H LYS A 5 17.051 5.804 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 5 17.095 8.519 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.936 6.898 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.225 8.585 -1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.574 7.216 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.347 8.026 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.540 5.697 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.963 5.967 0.682 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.792 5.019 -1.477 1.00 0.00 H new ATOM 0 HE3 LYS A 5 20.354 4.725 -0.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.993 2.738 -0.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.289 3.247 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.775 3.531 0.150 1.00 0.00 H new ATOM 78 N SER A 6 15.390 8.448 -2.651 1.00 0.00 N ATOM 79 CA SER A 6 14.721 9.089 -3.781 1.00 0.00 C ATOM 80 C SER A 6 14.142 10.445 -3.371 1.00 0.00 C ATOM 81 O SER A 6 14.389 10.927 -2.264 1.00 0.00 O ATOM 82 CB SER A 6 13.611 8.179 -4.320 1.00 0.00 C ATOM 83 OG SER A 6 12.612 7.949 -3.339 1.00 0.00 O ATOM 0 H SER A 6 14.777 7.873 -2.074 1.00 0.00 H new ATOM 0 HA SER A 6 15.456 9.256 -4.568 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.160 8.635 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.039 7.228 -4.636 1.00 0.00 H new ATOM 0 HG SER A 6 12.014 8.724 -3.293 1.00 0.00 H new ATOM 89 N ILE A 7 13.365 11.051 -4.270 1.00 0.00 N ATOM 90 CA ILE A 7 12.745 12.347 -4.001 1.00 0.00 C ATOM 91 C ILE A 7 11.351 12.427 -4.630 1.00 0.00 C ATOM 92 O ILE A 7 11.219 12.535 -5.851 1.00 0.00 O ATOM 93 CB ILE A 7 13.609 13.513 -4.540 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.991 13.510 -3.879 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.911 14.848 -4.307 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.917 14.587 -4.405 1.00 0.00 C ATOM 0 H ILE A 7 13.151 10.665 -5.189 1.00 0.00 H new ATOM 0 HA ILE A 7 12.662 12.440 -2.918 1.00 0.00 H new ATOM 0 HB ILE A 7 13.740 13.374 -5.613 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.870 13.640 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.456 12.536 -4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.533 15.656 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.951 14.852 -4.823 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.749 14.992 -3.239 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.877 14.524 -3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.068 14.446 -5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 7 15.474 15.567 -4.227 1.00 0.00 H new ATOM 108 N PRO A 8 10.290 12.386 -3.799 1.00 0.00 N ATOM 109 CA PRO A 8 10.414 12.257 -2.341 1.00 0.00 C ATOM 110 C PRO A 8 10.803 10.838 -1.914 1.00 0.00 C ATOM 111 O PRO A 8 10.393 9.861 -2.543 1.00 0.00 O ATOM 112 CB PRO A 8 9.012 12.604 -1.841 1.00 0.00 C ATOM 113 CG PRO A 8 8.109 12.201 -2.955 1.00 0.00 C ATOM 114 CD PRO A 8 8.877 12.450 -4.226 1.00 0.00 C ATOM 0 HA PRO A 8 11.197 12.897 -1.936 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.774 12.067 -0.923 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.921 13.668 -1.621 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.828 11.151 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.186 12.780 -2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.653 11.699 -4.983 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.633 13.420 -4.658 1.00 0.00 H new ATOM 122 N PRO A 9 11.601 10.707 -0.833 1.00 0.00 N ATOM 123 CA PRO A 9 12.042 9.398 -0.324 1.00 0.00 C ATOM 124 C PRO A 9 10.870 8.453 -0.064 1.00 0.00 C ATOM 125 O PRO A 9 9.884 8.835 0.569 1.00 0.00 O ATOM 126 CB PRO A 9 12.747 9.745 0.991 1.00 0.00 C ATOM 127 CG PRO A 9 13.178 11.161 0.832 1.00 0.00 C ATOM 128 CD PRO A 9 12.133 11.820 -0.025 1.00 0.00 C ATOM 0 HA PRO A 9 12.678 8.877 -1.040 1.00 0.00 H new ATOM 0 HB2 PRO A 9 12.075 9.630 1.842 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.600 9.090 1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.257 11.656 1.800 1.00 0.00 H new ATOM 0 HG3 PRO A 9 14.160 11.219 0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.354 12.286 0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.562 12.602 -0.652 1.00 0.00 H new ATOM 136 N ILE A 10 10.985 7.218 -0.553 1.00 0.00 N ATOM 137 CA ILE A 10 9.936 6.220 -0.368 1.00 0.00 C ATOM 138 C ILE A 10 10.234 5.358 0.851 1.00 0.00 C ATOM 139 O ILE A 10 11.110 4.491 0.813 1.00 0.00 O ATOM 140 CB ILE A 10 9.783 5.317 -1.611 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.480 6.165 -2.851 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.687 4.281 -1.390 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.400 5.364 -4.133 1.00 0.00 C ATOM 0 H ILE A 10 11.794 6.887 -1.079 1.00 0.00 H new ATOM 0 HA ILE A 10 8.999 6.757 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 10 10.723 4.790 -1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.535 6.688 -2.700 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.253 6.927 -2.957 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.594 3.654 -2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.942 3.659 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.740 4.787 -1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.183 6.032 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.352 4.862 -4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.608 4.620 -4.048 1.00 0.00 H new ATOM 155 N CYS A 11 9.506 5.609 1.933 1.00 0.00 N ATOM 156 CA CYS A 11 9.695 4.861 3.170 1.00 0.00 C ATOM 157 C CYS A 11 8.849 3.593 3.198 1.00 0.00 C ATOM 158 O CYS A 11 7.667 3.606 2.846 1.00 0.00 O ATOM 159 CB CYS A 11 9.370 5.728 4.386 1.00 0.00 C ATOM 160 SG CYS A 11 10.423 7.205 4.554 1.00 0.00 S ATOM 0 H CYS A 11 8.780 6.324 1.979 1.00 0.00 H new ATOM 0 HA CYS A 11 10.745 4.570 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.328 6.043 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.467 5.122 5.287 1.00 0.00 H new ATOM 165 N PHE A 12 9.471 2.508 3.640 1.00 0.00 N ATOM 166 CA PHE A 12 8.812 1.214 3.754 1.00 0.00 C ATOM 167 C PHE A 12 7.983 1.159 5.032 1.00 0.00 C ATOM 168 O PHE A 12 8.244 1.902 5.982 1.00 0.00 O ATOM 169 CB PHE A 12 9.843 0.076 3.761 1.00 0.00 C ATOM 170 CG PHE A 12 10.558 -0.132 2.451 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.148 0.929 1.777 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.647 -1.400 1.897 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.807 0.728 0.580 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.306 -1.606 0.700 1.00 0.00 C ATOM 175 CZ PHE A 12 11.886 -0.541 0.041 1.00 0.00 C ATOM 0 H PHE A 12 10.449 2.501 3.930 1.00 0.00 H new ATOM 0 HA PHE A 12 8.158 1.089 2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.583 0.279 4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.340 -0.851 4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.091 1.924 2.194 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.195 -2.238 2.408 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.260 1.563 0.066 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.367 -2.599 0.281 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.401 -0.700 -0.895 1.00 0.00 H new ATOM 185 N PRO A 13 6.978 0.270 5.082 1.00 0.00 N ATOM 186 CA PRO A 13 6.119 0.114 6.261 1.00 0.00 C ATOM 187 C PRO A 13 6.921 -0.230 7.516 1.00 0.00 C ATOM 188 O PRO A 13 6.502 0.076 8.634 1.00 0.00 O ATOM 189 CB PRO A 13 5.179 -1.035 5.876 1.00 0.00 C ATOM 190 CG PRO A 13 5.213 -1.067 4.386 1.00 0.00 C ATOM 191 CD PRO A 13 6.606 -0.663 4.005 1.00 0.00 C ATOM 0 HA PRO A 13 5.591 1.035 6.509 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.515 -1.981 6.300 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.168 -0.861 6.246 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.977 -2.062 4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.477 -0.384 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.278 -1.520 3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.635 -0.184 3.026 1.00 0.00 H new ATOM 199 N ASP A 14 8.084 -0.854 7.318 1.00 0.00 N ATOM 200 CA ASP A 14 8.959 -1.226 8.423 1.00 0.00 C ATOM 201 C ASP A 14 9.744 -0.014 8.938 1.00 0.00 C ATOM 202 O ASP A 14 10.101 0.040 10.117 1.00 0.00 O ATOM 203 CB ASP A 14 9.919 -2.349 7.996 1.00 0.00 C ATOM 204 CG ASP A 14 10.733 -2.005 6.757 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.598 -1.108 6.839 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.501 -2.634 5.703 1.00 0.00 O ATOM 0 H ASP A 14 8.440 -1.112 6.397 1.00 0.00 H new ATOM 0 HA ASP A 14 8.335 -1.593 9.238 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.599 -2.569 8.819 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.345 -3.256 7.805 1.00 0.00 H new