USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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+ 171:sc= -0.0334 (180deg=-0.0714) USER MOD Single : A 4 THR OG1 : rot 105:sc= -0.604! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0824 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.583 -1.190 4.541 1.00 0.00 N ATOM 2 CA GLY A 1 -6.665 -2.004 5.312 1.00 0.00 C ATOM 3 C GLY A 1 -5.790 -2.824 4.421 1.00 0.00 C ATOM 4 O GLY A 1 -5.685 -4.045 4.561 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.276 -0.750 5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.048 -1.363 5.942 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.227 -2.659 5.977 1.00 0.00 H new ATOM 8 N ARG A 2 -5.178 -2.160 3.504 1.00 0.00 N ATOM 9 CA ARG A 2 -4.351 -2.792 2.533 1.00 0.00 C ATOM 10 C ARG A 2 -3.152 -1.925 2.264 1.00 0.00 C ATOM 11 O ARG A 2 -3.285 -0.826 1.761 1.00 0.00 O ATOM 12 CB ARG A 2 -5.184 -3.037 1.274 1.00 0.00 C ATOM 13 CG ARG A 2 -4.442 -3.522 0.046 1.00 0.00 C ATOM 14 CD ARG A 2 -5.427 -3.825 -1.082 1.00 0.00 C ATOM 15 NE ARG A 2 -6.434 -2.760 -1.218 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.679 -2.025 -2.303 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.065 -2.271 -3.459 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.561 -1.053 -2.223 1.00 0.00 N ATOM 0 H ARG A 2 -5.238 -1.147 3.405 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.984 -3.754 2.891 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.956 -3.768 1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.693 -2.108 1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.728 -2.765 -0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.869 -4.417 0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.884 -3.936 -2.021 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.924 -4.775 -0.887 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.004 -2.564 -0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.392 -3.035 -3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.268 -1.696 -4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.043 -0.873 -1.342 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.763 -0.479 -3.042 1.00 0.00 H new ATOM 32 N CYS A 3 -2.010 -2.390 2.644 1.00 0.00 N ATOM 33 CA CYS A 3 -0.796 -1.657 2.423 1.00 0.00 C ATOM 34 C CYS A 3 -0.042 -2.319 1.306 1.00 0.00 C ATOM 35 O CYS A 3 -0.045 -3.556 1.204 1.00 0.00 O ATOM 36 CB CYS A 3 0.050 -1.603 3.702 1.00 0.00 C ATOM 37 SG CYS A 3 -0.830 -0.905 5.160 1.00 0.00 S ATOM 0 H CYS A 3 -1.885 -3.286 3.116 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.029 -0.628 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.388 -2.611 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.941 -1.006 3.510 1.00 0.00 H new ATOM 42 N THR A 4 0.547 -1.528 0.451 1.00 0.00 N ATOM 43 CA THR A 4 1.236 -2.050 -0.679 1.00 0.00 C ATOM 44 C THR A 4 2.502 -2.767 -0.261 1.00 0.00 C ATOM 45 O THR A 4 3.250 -2.304 0.609 1.00 0.00 O ATOM 46 CB THR A 4 1.551 -0.956 -1.728 1.00 0.00 C ATOM 47 OG1 THR A 4 2.284 0.112 -1.122 1.00 0.00 O ATOM 48 CG2 THR A 4 0.276 -0.408 -2.338 1.00 0.00 C ATOM 0 H THR A 4 0.559 -0.511 0.524 1.00 0.00 H new ATOM 0 HA THR A 4 0.568 -2.771 -1.151 1.00 0.00 H new ATOM 0 HB THR A 4 2.151 -1.409 -2.517 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.224 0.061 -1.396 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.524 0.359 -3.072 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.270 -1.215 -2.827 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.345 0.027 -1.554 1.00 0.00 H new ATOM 56 N LYS A 5 2.702 -3.921 -0.843 1.00 0.00 N ATOM 57 CA LYS A 5 3.872 -4.721 -0.598 1.00 0.00 C ATOM 58 C LYS A 5 4.993 -4.203 -1.481 1.00 0.00 C ATOM 59 O LYS A 5 6.172 -4.494 -1.274 1.00 0.00 O ATOM 60 CB LYS A 5 3.563 -6.186 -0.922 1.00 0.00 C ATOM 61 CG LYS A 5 2.340 -6.751 -0.177 1.00 0.00 C ATOM 62 CD LYS A 5 2.517 -6.751 1.341 1.00 0.00 C ATOM 63 CE LYS A 5 3.651 -7.663 1.767 1.00 0.00 C ATOM 64 NZ LYS A 5 3.824 -7.691 3.228 1.00 0.00 N ATOM 0 H LYS A 5 2.049 -4.336 -1.508 1.00 0.00 H new ATOM 0 HA LYS A 5 4.172 -4.657 0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.398 -6.282 -1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.435 -6.792 -0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.460 -6.162 -0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.153 -7.770 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.716 -5.736 1.685 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.591 -7.073 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.457 -8.673 1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.578 -7.330 1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.610 -8.327 3.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.035 -6.732 3.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.950 -8.034 3.675 1.00 0.00 H new ATOM 78 N SER A 6 4.591 -3.447 -2.467 1.00 0.00 N ATOM 79 CA SER A 6 5.450 -2.793 -3.376 1.00 0.00 C ATOM 80 C SER A 6 5.795 -1.396 -2.828 1.00 0.00 C ATOM 81 O SER A 6 4.940 -0.724 -2.217 1.00 0.00 O ATOM 82 CB SER A 6 4.713 -2.737 -4.709 1.00 0.00 C ATOM 83 OG SER A 6 3.318 -2.477 -4.487 1.00 0.00 O ATOM 0 H SER A 6 3.604 -3.271 -2.654 1.00 0.00 H new ATOM 0 HA SER A 6 6.396 -3.317 -3.513 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.141 -1.957 -5.339 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.836 -3.680 -5.242 1.00 0.00 H new ATOM 0 HG SER A 6 2.851 -2.441 -5.348 1.00 0.00 H new ATOM 89 N ILE A 7 7.024 -0.964 -3.039 1.00 0.00 N ATOM 90 CA ILE A 7 7.497 0.302 -2.495 1.00 0.00 C ATOM 91 C ILE A 7 7.138 1.464 -3.427 1.00 0.00 C ATOM 92 O ILE A 7 7.140 1.298 -4.651 1.00 0.00 O ATOM 93 CB ILE A 7 9.033 0.284 -2.214 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.832 -0.035 -3.495 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.357 -0.720 -1.106 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.340 -0.011 -3.319 1.00 0.00 C ATOM 0 H ILE A 7 7.719 -1.472 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 7 6.991 0.447 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 7 9.330 1.278 -1.880 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.537 -1.020 -3.856 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.558 0.683 -4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.431 -0.723 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.831 -0.437 -0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.040 -1.716 -1.414 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.821 -0.246 -4.268 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.652 0.980 -2.990 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.631 -0.750 -2.572 1.00 0.00 H new ATOM 108 N PRO A 8 6.773 2.635 -2.880 1.00 0.00 N ATOM 109 CA PRO A 8 6.682 2.863 -1.439 1.00 0.00 C ATOM 110 C PRO A 8 5.399 2.272 -0.856 1.00 0.00 C ATOM 111 O PRO A 8 4.325 2.357 -1.486 1.00 0.00 O ATOM 112 CB PRO A 8 6.656 4.397 -1.308 1.00 0.00 C ATOM 113 CG PRO A 8 6.835 4.928 -2.695 1.00 0.00 C ATOM 114 CD PRO A 8 6.417 3.836 -3.622 1.00 0.00 C ATOM 0 HA PRO A 8 7.505 2.393 -0.901 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.714 4.737 -0.878 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.451 4.747 -0.650 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.230 5.821 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.873 5.211 -2.871 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.350 3.876 -3.840 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.940 3.892 -4.577 1.00 0.00 H new ATOM 122 N PRO A 9 5.487 1.655 0.333 1.00 0.00 N ATOM 123 CA PRO A 9 4.338 1.059 0.989 1.00 0.00 C ATOM 124 C PRO A 9 3.330 2.119 1.442 1.00 0.00 C ATOM 125 O PRO A 9 3.634 2.982 2.284 1.00 0.00 O ATOM 126 CB PRO A 9 4.930 0.306 2.186 1.00 0.00 C ATOM 127 CG PRO A 9 6.250 0.945 2.441 1.00 0.00 C ATOM 128 CD PRO A 9 6.725 1.498 1.128 1.00 0.00 C ATOM 0 HA PRO A 9 3.781 0.403 0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.281 0.383 3.058 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.043 -0.755 1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.159 1.737 3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.961 0.219 2.835 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.238 2.451 1.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.428 0.822 0.642 1.00 0.00 H new ATOM 136 N ARG A 10 2.177 2.086 0.834 1.00 0.00 N ATOM 137 CA ARG A 10 1.089 2.986 1.144 1.00 0.00 C ATOM 138 C ARG A 10 -0.090 2.171 1.593 1.00 0.00 C ATOM 139 O ARG A 10 -0.280 1.054 1.117 1.00 0.00 O ATOM 140 CB ARG A 10 0.707 3.817 -0.081 1.00 0.00 C ATOM 141 CG ARG A 10 1.806 4.737 -0.559 1.00 0.00 C ATOM 142 CD ARG A 10 1.383 5.518 -1.781 1.00 0.00 C ATOM 143 NE ARG A 10 2.426 6.453 -2.206 1.00 0.00 N ATOM 144 CZ ARG A 10 2.530 6.990 -3.428 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.631 6.706 -4.369 1.00 0.00 N ATOM 146 NH2 ARG A 10 3.522 7.833 -3.700 1.00 0.00 N ATOM 0 H ARG A 10 1.958 1.421 0.093 1.00 0.00 H new ATOM 0 HA ARG A 10 1.400 3.670 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.430 3.145 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.175 4.412 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.077 5.428 0.240 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.696 4.152 -0.790 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.157 4.829 -2.595 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.467 6.067 -1.564 1.00 0.00 H new ATOM 0 HE ARG A 10 3.130 6.716 -1.516 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.857 6.076 -4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.717 7.119 -5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.203 8.070 -2.978 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.602 8.243 -4.631 1.00 0.00 H new ATOM 160 N CYS A 11 -0.861 2.690 2.497 1.00 0.00 N ATOM 161 CA CYS A 11 -1.977 1.960 3.014 1.00 0.00 C ATOM 162 C CYS A 11 -3.281 2.548 2.551 1.00 0.00 C ATOM 163 O CYS A 11 -3.551 3.732 2.740 1.00 0.00 O ATOM 164 CB CYS A 11 -1.909 1.881 4.535 1.00 0.00 C ATOM 165 SG CYS A 11 -0.386 1.080 5.157 1.00 0.00 S ATOM 0 H CYS A 11 -0.737 3.621 2.894 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.926 0.944 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.974 2.888 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.775 1.330 4.901 1.00 0.00 H new ATOM 170 N PHE A 12 -4.060 1.736 1.903 1.00 0.00 N ATOM 171 CA PHE A 12 -5.366 2.111 1.449 1.00 0.00 C ATOM 172 C PHE A 12 -6.332 2.066 2.639 1.00 0.00 C ATOM 173 O PHE A 12 -6.067 1.352 3.630 1.00 0.00 O ATOM 174 CB PHE A 12 -5.838 1.155 0.342 1.00 0.00 C ATOM 175 CG PHE A 12 -5.000 1.164 -0.910 1.00 0.00 C ATOM 176 CD1 PHE A 12 -3.975 0.252 -1.082 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.251 2.073 -1.920 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.220 0.244 -2.233 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.495 2.074 -3.074 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.477 1.157 -3.231 1.00 0.00 C ATOM 0 H PHE A 12 -3.802 0.777 1.670 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.338 3.120 1.037 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.855 0.141 0.742 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.864 1.410 0.076 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.764 -0.464 -0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.049 2.792 -1.805 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.426 -0.478 -2.353 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.700 2.792 -3.854 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.884 1.155 -4.133 1.00 0.00 H new ATOM 190 N PRO A 13 -7.448 2.824 2.587 1.00 0.00 N ATOM 191 CA PRO A 13 -8.444 2.881 3.678 1.00 0.00 C ATOM 192 C PRO A 13 -9.102 1.525 3.993 1.00 0.00 C ATOM 193 O PRO A 13 -9.678 1.346 5.066 1.00 0.00 O ATOM 194 CB PRO A 13 -9.492 3.870 3.151 1.00 0.00 C ATOM 195 CG PRO A 13 -8.766 4.679 2.143 1.00 0.00 C ATOM 196 CD PRO A 13 -7.825 3.728 1.478 1.00 0.00 C ATOM 0 HA PRO A 13 -7.976 3.175 4.618 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.340 3.350 2.706 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.886 4.495 3.952 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.455 5.120 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.227 5.502 2.613 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.303 3.189 0.660 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.959 4.240 1.059 1.00 0.00 H new ATOM 204 N ASP A 14 -8.990 0.577 3.078 1.00 0.00 N ATOM 205 CA ASP A 14 -9.591 -0.757 3.248 1.00 0.00 C ATOM 206 C ASP A 14 -8.666 -1.720 3.998 1.00 0.00 C ATOM 207 O ASP A 14 -8.946 -2.926 4.104 1.00 0.00 O ATOM 208 CB ASP A 14 -10.005 -1.356 1.893 1.00 0.00 C ATOM 209 CG ASP A 14 -8.858 -1.530 0.922 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.335 -2.650 0.778 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.473 -0.546 0.266 1.00 0.00 O ATOM 0 H ASP A 14 -8.486 0.698 2.199 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.485 -0.622 3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.474 -2.325 2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.759 -0.713 1.438 1.00 0.00 H new TER 216 ASP A 14