USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 180:sc= -0.0071 (180deg=-0.0071) USER MOD Single : A 4 THR OG1 : rot 97:sc= 0.553 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0228 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.539 -1.228 4.753 1.00 0.00 N ATOM 2 CA GLY A 1 -6.570 -2.091 5.363 1.00 0.00 C ATOM 3 C GLY A 1 -5.697 -2.796 4.350 1.00 0.00 C ATOM 4 O GLY A 1 -5.443 -3.999 4.477 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.110 -0.770 5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.941 -1.507 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.084 -2.834 5.973 1.00 0.00 H new ATOM 8 N ARG A 2 -5.219 -2.072 3.350 1.00 0.00 N ATOM 9 CA ARG A 2 -4.370 -2.680 2.323 1.00 0.00 C ATOM 10 C ARG A 2 -3.138 -1.851 2.101 1.00 0.00 C ATOM 11 O ARG A 2 -3.235 -0.715 1.682 1.00 0.00 O ATOM 12 CB ARG A 2 -5.096 -2.820 0.980 1.00 0.00 C ATOM 13 CG ARG A 2 -6.394 -3.564 1.050 1.00 0.00 C ATOM 14 CD ARG A 2 -6.995 -3.772 -0.321 1.00 0.00 C ATOM 15 NE ARG A 2 -8.334 -4.344 -0.219 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.825 -5.341 -0.953 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.095 -5.887 -1.919 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.060 -5.786 -0.721 1.00 0.00 N ATOM 0 H ARG A 2 -5.398 -1.076 3.223 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.106 -3.672 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.284 -1.825 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.437 -3.329 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.234 -4.531 1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.096 -3.012 1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.041 -2.821 -0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.356 -4.433 -0.907 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.954 -3.941 0.483 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.152 -5.543 -2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.477 -6.650 -2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.624 -5.363 0.016 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.441 -6.549 -1.280 1.00 0.00 H new ATOM 32 N CYS A 3 -2.004 -2.395 2.382 1.00 0.00 N ATOM 33 CA CYS A 3 -0.767 -1.710 2.121 1.00 0.00 C ATOM 34 C CYS A 3 -0.058 -2.408 0.989 1.00 0.00 C ATOM 35 O CYS A 3 -0.138 -3.643 0.874 1.00 0.00 O ATOM 36 CB CYS A 3 0.106 -1.653 3.374 1.00 0.00 C ATOM 37 SG CYS A 3 -0.666 -0.758 4.767 1.00 0.00 S ATOM 0 H CYS A 3 -1.899 -3.321 2.797 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.974 -0.679 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.338 -2.670 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.052 -1.173 3.125 1.00 0.00 H new ATOM 42 N THR A 4 0.580 -1.648 0.141 1.00 0.00 N ATOM 43 CA THR A 4 1.269 -2.202 -0.985 1.00 0.00 C ATOM 44 C THR A 4 2.504 -2.980 -0.546 1.00 0.00 C ATOM 45 O THR A 4 3.217 -2.588 0.405 1.00 0.00 O ATOM 46 CB THR A 4 1.669 -1.100 -1.997 1.00 0.00 C ATOM 47 OG1 THR A 4 2.429 -0.075 -1.333 1.00 0.00 O ATOM 48 CG2 THR A 4 0.438 -0.480 -2.646 1.00 0.00 C ATOM 0 H THR A 4 0.635 -0.632 0.213 1.00 0.00 H new ATOM 0 HA THR A 4 0.582 -2.890 -1.478 1.00 0.00 H new ATOM 0 HB THR A 4 2.277 -1.561 -2.776 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.386 -0.238 -1.467 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.748 0.291 -3.352 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.123 -1.251 -3.174 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.193 -0.035 -1.877 1.00 0.00 H new ATOM 56 N LYS A 5 2.731 -4.094 -1.204 1.00 0.00 N ATOM 57 CA LYS A 5 3.883 -4.918 -0.950 1.00 0.00 C ATOM 58 C LYS A 5 5.102 -4.221 -1.505 1.00 0.00 C ATOM 59 O LYS A 5 6.204 -4.329 -0.959 1.00 0.00 O ATOM 60 CB LYS A 5 3.718 -6.290 -1.609 1.00 0.00 C ATOM 61 CG LYS A 5 2.478 -7.057 -1.165 1.00 0.00 C ATOM 62 CD LYS A 5 2.448 -7.266 0.342 1.00 0.00 C ATOM 63 CE LYS A 5 1.222 -8.050 0.754 1.00 0.00 C ATOM 64 NZ LYS A 5 1.143 -8.222 2.208 1.00 0.00 N ATOM 0 H LYS A 5 2.116 -4.453 -1.934 1.00 0.00 H new ATOM 0 HA LYS A 5 3.994 -5.070 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.681 -6.158 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.600 -6.892 -1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.585 -6.513 -1.474 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.451 -8.025 -1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.347 -7.796 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.454 -6.300 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.328 -7.537 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.239 -9.028 0.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.289 -8.764 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.984 -8.734 2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.101 -7.289 2.666 1.00 0.00 H new ATOM 78 N SER A 6 4.877 -3.474 -2.553 1.00 0.00 N ATOM 79 CA SER A 6 5.888 -2.712 -3.205 1.00 0.00 C ATOM 80 C SER A 6 6.123 -1.405 -2.456 1.00 0.00 C ATOM 81 O SER A 6 5.196 -0.862 -1.819 1.00 0.00 O ATOM 82 CB SER A 6 5.417 -2.422 -4.624 1.00 0.00 C ATOM 83 OG SER A 6 4.110 -1.845 -4.605 1.00 0.00 O ATOM 0 H SER A 6 3.956 -3.382 -2.983 1.00 0.00 H new ATOM 0 HA SER A 6 6.826 -3.268 -3.224 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.115 -1.743 -5.114 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.407 -3.343 -5.206 1.00 0.00 H new ATOM 0 HG SER A 6 3.820 -1.662 -5.523 1.00 0.00 H new ATOM 89 N ILE A 7 7.334 -0.914 -2.507 1.00 0.00 N ATOM 90 CA ILE A 7 7.651 0.358 -1.907 1.00 0.00 C ATOM 91 C ILE A 7 7.396 1.474 -2.927 1.00 0.00 C ATOM 92 O ILE A 7 7.586 1.263 -4.130 1.00 0.00 O ATOM 93 CB ILE A 7 9.113 0.423 -1.379 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.126 0.153 -2.509 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.299 -0.563 -0.231 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.577 0.265 -2.091 1.00 0.00 C ATOM 0 H ILE A 7 8.121 -1.378 -2.960 1.00 0.00 H new ATOM 0 HA ILE A 7 7.004 0.490 -1.040 1.00 0.00 H new ATOM 0 HB ILE A 7 9.300 1.430 -1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.951 -0.847 -2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.940 0.855 -3.322 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.326 -0.510 0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.615 -0.311 0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.090 -1.574 -0.582 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.219 0.060 -2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.773 1.272 -1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.785 -0.456 -1.300 1.00 0.00 H new ATOM 108 N PRO A 8 6.922 2.646 -2.496 1.00 0.00 N ATOM 109 CA PRO A 8 6.621 2.928 -1.087 1.00 0.00 C ATOM 110 C PRO A 8 5.337 2.221 -0.638 1.00 0.00 C ATOM 111 O PRO A 8 4.399 2.081 -1.439 1.00 0.00 O ATOM 112 CB PRO A 8 6.420 4.443 -1.070 1.00 0.00 C ATOM 113 CG PRO A 8 5.964 4.785 -2.443 1.00 0.00 C ATOM 114 CD PRO A 8 6.628 3.803 -3.364 1.00 0.00 C ATOM 0 HA PRO A 8 7.405 2.581 -0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.681 4.735 -0.324 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.346 4.961 -0.821 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.879 4.718 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.240 5.808 -2.701 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.974 3.526 -4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.537 4.216 -3.801 1.00 0.00 H new ATOM 122 N PRO A 9 5.284 1.716 0.609 1.00 0.00 N ATOM 123 CA PRO A 9 4.097 1.057 1.130 1.00 0.00 C ATOM 124 C PRO A 9 2.960 2.048 1.333 1.00 0.00 C ATOM 125 O PRO A 9 2.932 2.805 2.306 1.00 0.00 O ATOM 126 CB PRO A 9 4.541 0.454 2.474 1.00 0.00 C ATOM 127 CG PRO A 9 6.026 0.556 2.470 1.00 0.00 C ATOM 128 CD PRO A 9 6.360 1.738 1.607 1.00 0.00 C ATOM 0 HA PRO A 9 3.718 0.301 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.110 1.000 3.313 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.217 -0.582 2.568 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.410 0.691 3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.478 -0.354 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.367 2.667 2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.343 1.639 1.146 1.00 0.00 H new ATOM 136 N ARG A 10 2.083 2.085 0.383 1.00 0.00 N ATOM 137 CA ARG A 10 0.947 2.957 0.400 1.00 0.00 C ATOM 138 C ARG A 10 -0.227 2.170 0.899 1.00 0.00 C ATOM 139 O ARG A 10 -0.418 1.019 0.497 1.00 0.00 O ATOM 140 CB ARG A 10 0.701 3.498 -1.003 1.00 0.00 C ATOM 141 CG ARG A 10 1.825 4.398 -1.503 1.00 0.00 C ATOM 142 CD ARG A 10 1.668 4.718 -2.974 1.00 0.00 C ATOM 143 NE ARG A 10 1.868 3.534 -3.816 1.00 0.00 N ATOM 144 CZ ARG A 10 1.221 3.274 -4.954 1.00 0.00 C ATOM 145 NH1 ARG A 10 0.271 4.093 -5.395 1.00 0.00 N ATOM 146 NH2 ARG A 10 1.535 2.196 -5.653 1.00 0.00 N ATOM 0 H ARG A 10 2.135 1.496 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 10 1.113 3.811 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.579 2.662 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.235 4.057 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.834 5.324 -0.927 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.785 3.909 -1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.673 5.126 -3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.385 5.489 -3.256 1.00 0.00 H new ATOM 0 HE ARG A 10 2.560 2.852 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.031 4.929 -4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.218 3.885 -6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.268 1.569 -5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.044 1.992 -6.524 1.00 0.00 H new ATOM 160 N CYS A 11 -0.986 2.742 1.778 1.00 0.00 N ATOM 161 CA CYS A 11 -2.053 2.020 2.385 1.00 0.00 C ATOM 162 C CYS A 11 -3.406 2.606 2.040 1.00 0.00 C ATOM 163 O CYS A 11 -3.610 3.828 2.063 1.00 0.00 O ATOM 164 CB CYS A 11 -1.849 1.938 3.892 1.00 0.00 C ATOM 165 SG CYS A 11 -0.243 1.195 4.391 1.00 0.00 S ATOM 0 H CYS A 11 -0.885 3.708 2.090 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.041 1.008 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.920 2.941 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.659 1.352 4.326 1.00 0.00 H new ATOM 170 N PHE A 12 -4.294 1.730 1.687 1.00 0.00 N ATOM 171 CA PHE A 12 -5.653 2.040 1.373 1.00 0.00 C ATOM 172 C PHE A 12 -6.454 1.936 2.666 1.00 0.00 C ATOM 173 O PHE A 12 -6.192 1.034 3.480 1.00 0.00 O ATOM 174 CB PHE A 12 -6.185 1.044 0.325 1.00 0.00 C ATOM 175 CG PHE A 12 -5.417 1.042 -0.982 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.236 0.314 -1.119 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.875 1.763 -2.068 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.535 0.313 -2.310 1.00 0.00 C ATOM 179 CE2 PHE A 12 -5.178 1.764 -3.263 1.00 0.00 C ATOM 180 CZ PHE A 12 -4.007 1.041 -3.383 1.00 0.00 C ATOM 0 H PHE A 12 -4.082 0.736 1.606 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.740 3.043 0.956 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.159 0.040 0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.230 1.276 0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.863 -0.258 -0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.788 2.333 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.621 -0.255 -2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.550 2.331 -4.104 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.462 1.046 -4.315 1.00 0.00 H new ATOM 190 N PRO A 13 -7.439 2.831 2.871 1.00 0.00 N ATOM 191 CA PRO A 13 -8.217 2.947 4.131 1.00 0.00 C ATOM 192 C PRO A 13 -9.076 1.721 4.512 1.00 0.00 C ATOM 193 O PRO A 13 -9.817 1.760 5.497 1.00 0.00 O ATOM 194 CB PRO A 13 -9.117 4.159 3.877 1.00 0.00 C ATOM 195 CG PRO A 13 -9.223 4.236 2.401 1.00 0.00 C ATOM 196 CD PRO A 13 -7.880 3.833 1.889 1.00 0.00 C ATOM 0 HA PRO A 13 -7.534 3.035 4.976 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.096 4.031 4.340 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.685 5.069 4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.002 3.572 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.481 5.244 2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.940 3.414 0.884 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.195 4.680 1.841 1.00 0.00 H new ATOM 204 N ASP A 14 -9.007 0.662 3.755 1.00 0.00 N ATOM 205 CA ASP A 14 -9.751 -0.541 4.099 1.00 0.00 C ATOM 206 C ASP A 14 -8.819 -1.554 4.740 1.00 0.00 C ATOM 207 O ASP A 14 -9.257 -2.603 5.223 1.00 0.00 O ATOM 208 CB ASP A 14 -10.431 -1.153 2.877 1.00 0.00 C ATOM 209 CG ASP A 14 -9.472 -1.800 1.920 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.582 -1.110 1.391 1.00 0.00 O ATOM 211 OD2 ASP A 14 -9.633 -3.011 1.646 1.00 0.00 O ATOM 0 H ASP A 14 -8.452 0.596 2.902 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.533 -0.263 4.806 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.157 -1.895 3.209 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.986 -0.375 2.353 1.00 0.00 H new TER 216 ASP A 14