USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 118:sc= 2.29 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.14 USER MOD Single : A 1 GLY N :NH3+ 174:sc= -0.254 (180deg=-0.281) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= 0.681 (180deg=0.389) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.537 -1.144 2.384 1.00 0.00 N ATOM 2 CA GLY A 1 6.726 -0.518 3.410 1.00 0.00 C ATOM 3 C GLY A 1 5.560 0.245 2.823 1.00 0.00 C ATOM 4 O GLY A 1 4.709 0.762 3.551 1.00 0.00 O ATOM 0 H2 GLY A 1 8.380 -1.570 2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.353 -1.281 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.345 0.161 3.997 1.00 0.00 H new ATOM 8 N ARG A 2 5.523 0.316 1.500 1.00 0.00 N ATOM 9 CA ARG A 2 4.464 1.017 0.791 1.00 0.00 C ATOM 10 C ARG A 2 3.116 0.350 1.046 1.00 0.00 C ATOM 11 O ARG A 2 3.025 -0.871 1.132 1.00 0.00 O ATOM 12 CB ARG A 2 4.772 1.023 -0.702 1.00 0.00 C ATOM 13 CG ARG A 2 4.225 2.223 -1.452 1.00 0.00 C ATOM 14 CD ARG A 2 4.848 2.314 -2.833 1.00 0.00 C ATOM 15 NE ARG A 2 6.301 2.155 -2.772 1.00 0.00 N ATOM 16 CZ ARG A 2 7.122 2.272 -3.810 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.649 2.584 -5.013 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.420 2.077 -3.631 1.00 0.00 N ATOM 0 H ARG A 2 6.223 -0.109 0.891 1.00 0.00 H new ATOM 0 HA ARG A 2 4.412 2.043 1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.853 0.988 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.365 0.115 -1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.142 2.142 -1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.432 3.135 -0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.423 1.545 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.604 3.277 -3.282 1.00 0.00 H new ATOM 0 HE ARG A 2 6.715 1.938 -1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.649 2.736 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.286 2.672 -5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.777 1.840 -2.705 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.062 2.163 -4.419 1.00 0.00 H new HETATM 32 N ABA A 3 2.070 1.149 1.172 1.00 0.00 N HETATM 33 CA ABA A 3 0.741 0.614 1.417 1.00 0.00 C HETATM 34 C ABA A 3 -0.309 1.431 0.680 1.00 0.00 C HETATM 35 O ABA A 3 -0.348 2.666 0.793 1.00 0.00 O HETATM 36 CB ABA A 3 0.439 0.595 2.918 1.00 0.00 C HETATM 37 CG ABA A 3 -0.334 -0.628 3.365 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.241 -1.525 3.138 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.289 -0.667 2.841 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.512 -0.574 4.439 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.129 1.488 3.177 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.378 0.643 3.470 1.00 0.00 H new HETATM 0 HA ABA A 3 0.710 -0.409 1.042 1.00 0.00 H new HETATM 0 H ABA A 3 2.188 1.966 0.573 1.00 0.00 H new ATOM 45 N THR A 4 -1.150 0.739 -0.078 1.00 0.00 N ATOM 46 CA THR A 4 -2.206 1.380 -0.843 1.00 0.00 C ATOM 47 C THR A 4 -3.340 1.828 0.072 1.00 0.00 C ATOM 48 O THR A 4 -3.565 1.240 1.129 1.00 0.00 O ATOM 49 CB THR A 4 -2.768 0.442 -1.932 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.298 -0.747 -1.334 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.686 0.069 -2.936 1.00 0.00 C ATOM 0 H THR A 4 -1.118 -0.276 -0.178 1.00 0.00 H new ATOM 0 HA THR A 4 -1.766 2.251 -1.329 1.00 0.00 H new ATOM 0 HB THR A 4 -3.565 0.970 -2.456 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.258 -0.807 -1.520 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.105 -0.593 -3.694 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.305 0.972 -3.413 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.871 -0.440 -2.421 1.00 0.00 H new ATOM 59 N LYS A 5 -4.052 2.865 -0.339 1.00 0.00 N ATOM 60 CA LYS A 5 -5.169 3.385 0.441 1.00 0.00 C ATOM 61 C LYS A 5 -6.458 2.683 0.034 1.00 0.00 C ATOM 62 O LYS A 5 -7.473 3.316 -0.247 1.00 0.00 O ATOM 63 CB LYS A 5 -5.293 4.906 0.267 1.00 0.00 C ATOM 64 CG LYS A 5 -4.320 5.706 1.130 1.00 0.00 C ATOM 65 CD LYS A 5 -2.870 5.370 0.818 1.00 0.00 C ATOM 66 CE LYS A 5 -1.917 5.996 1.821 1.00 0.00 C ATOM 67 NZ LYS A 5 -0.518 5.532 1.612 1.00 0.00 N ATOM 0 H LYS A 5 -3.877 3.366 -1.210 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.983 3.186 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.126 5.157 -0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.312 5.208 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.487 6.771 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.520 5.505 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.739 4.288 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.624 5.720 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.958 7.082 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.237 5.746 2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.020 5.643 2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.523 4.530 1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.073 6.098 0.862 1.00 0.00 H new ATOM 81 N SER A 6 -6.393 1.364 -0.001 1.00 0.00 N ATOM 82 CA SER A 6 -7.530 0.545 -0.374 1.00 0.00 C ATOM 83 C SER A 6 -7.866 -0.427 0.750 1.00 0.00 C ATOM 84 O SER A 6 -7.198 -0.440 1.784 1.00 0.00 O ATOM 85 CB SER A 6 -7.210 -0.223 -1.660 1.00 0.00 C ATOM 86 OG SER A 6 -6.002 -0.961 -1.525 1.00 0.00 O ATOM 0 H SER A 6 -5.553 0.833 0.228 1.00 0.00 H new ATOM 0 HA SER A 6 -8.393 1.187 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.030 -0.901 -1.897 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.123 0.475 -2.493 1.00 0.00 H new ATOM 0 HG SER A 6 -5.819 -1.444 -2.358 1.00 0.00 H new ATOM 92 N ILE A 7 -8.885 -1.247 0.540 1.00 0.00 N ATOM 93 CA ILE A 7 -9.289 -2.233 1.529 1.00 0.00 C ATOM 94 C ILE A 7 -9.605 -3.550 0.829 1.00 0.00 C ATOM 95 O ILE A 7 -10.556 -3.631 0.054 1.00 0.00 O ATOM 96 CB ILE A 7 -10.531 -1.775 2.332 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.257 -0.445 3.045 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.936 -2.843 3.341 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.458 0.117 3.775 1.00 0.00 C ATOM 0 H ILE A 7 -9.449 -1.248 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.463 -2.357 2.230 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.353 -1.626 1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.444 -0.586 3.757 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.915 0.286 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.811 -2.505 3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.175 -3.768 2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.113 -3.021 4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.185 1.058 4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.266 0.292 3.065 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.788 -0.593 4.533 1.00 0.00 H new ATOM 111 N PRO A 8 -8.815 -4.605 1.090 1.00 0.00 N ATOM 112 CA PRO A 8 -7.669 -4.548 2.006 1.00 0.00 C ATOM 113 C PRO A 8 -6.477 -3.795 1.410 1.00 0.00 C ATOM 114 O PRO A 8 -6.237 -3.843 0.200 1.00 0.00 O ATOM 115 CB PRO A 8 -7.321 -6.023 2.220 1.00 0.00 C ATOM 116 CG PRO A 8 -7.771 -6.701 0.974 1.00 0.00 C ATOM 117 CD PRO A 8 -8.984 -5.945 0.498 1.00 0.00 C ATOM 0 HA PRO A 8 -7.906 -4.011 2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.251 -6.158 2.381 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.828 -6.427 3.096 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.985 -6.690 0.219 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.014 -7.746 1.166 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.026 -5.900 -0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.907 -6.417 0.833 1.00 0.00 H new ATOM 125 N PRO A 9 -5.720 -3.075 2.251 1.00 0.00 N ATOM 126 CA PRO A 9 -4.557 -2.309 1.803 1.00 0.00 C ATOM 127 C PRO A 9 -3.396 -3.212 1.396 1.00 0.00 C ATOM 128 O PRO A 9 -2.980 -4.091 2.156 1.00 0.00 O ATOM 129 CB PRO A 9 -4.185 -1.472 3.030 1.00 0.00 C ATOM 130 CG PRO A 9 -4.713 -2.237 4.193 1.00 0.00 C ATOM 131 CD PRO A 9 -5.945 -2.948 3.703 1.00 0.00 C ATOM 0 HA PRO A 9 -4.777 -1.711 0.919 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.106 -1.337 3.103 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.628 -0.477 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.973 -2.948 4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.952 -1.570 5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.060 -3.923 4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.849 -2.379 3.920 1.00 0.00 H new ATOM 139 N ILE A 10 -2.873 -2.989 0.202 1.00 0.00 N ATOM 140 CA ILE A 10 -1.761 -3.776 -0.301 1.00 0.00 C ATOM 141 C ILE A 10 -0.458 -3.267 0.299 1.00 0.00 C ATOM 142 O ILE A 10 -0.146 -2.076 0.209 1.00 0.00 O ATOM 143 CB ILE A 10 -1.675 -3.721 -1.843 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.000 -4.176 -2.471 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.521 -4.575 -2.350 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.403 -5.588 -2.098 1.00 0.00 C ATOM 0 H ILE A 10 -3.202 -2.267 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.927 -4.813 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.489 -2.688 -2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.790 -3.490 -2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.920 -4.106 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.479 -4.522 -3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.416 -4.206 -1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.672 -5.610 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.349 -5.836 -2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.633 -6.285 -2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.517 -5.660 -1.016 1.00 0.00 H new HETATM 158 N ABA A 11 0.293 -4.163 0.918 1.00 0.00 N HETATM 159 CA ABA A 11 1.557 -3.796 1.537 1.00 0.00 C HETATM 160 C ABA A 11 2.731 -4.279 0.697 1.00 0.00 C HETATM 161 O ABA A 11 2.834 -5.464 0.377 1.00 0.00 O HETATM 162 CB ABA A 11 1.649 -4.376 2.949 1.00 0.00 C HETATM 163 CG ABA A 11 2.423 -3.502 3.911 1.00 0.00 C HETATM 0 HG3 ABA A 11 1.938 -2.529 3.989 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.441 -3.371 3.545 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.448 -3.975 4.893 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.122 -5.357 2.900 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.642 -4.527 3.338 1.00 0.00 H new HETATM 0 HA ABA A 11 1.600 -2.709 1.599 1.00 0.00 H new ATOM 171 N PHE A 12 3.610 -3.355 0.355 1.00 0.00 N ATOM 172 CA PHE A 12 4.790 -3.660 -0.435 1.00 0.00 C ATOM 173 C PHE A 12 5.977 -3.904 0.494 1.00 0.00 C ATOM 174 O PHE A 12 5.984 -3.429 1.630 1.00 0.00 O ATOM 175 CB PHE A 12 5.099 -2.517 -1.411 1.00 0.00 C ATOM 176 CG PHE A 12 4.045 -2.293 -2.464 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.770 -1.867 -2.120 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.338 -2.497 -3.803 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.809 -1.655 -3.089 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.381 -2.284 -4.776 1.00 0.00 C ATOM 181 CZ PHE A 12 2.116 -1.864 -4.420 1.00 0.00 C ATOM 0 H PHE A 12 3.527 -2.373 0.616 1.00 0.00 H new ATOM 0 HA PHE A 12 4.602 -4.560 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.229 -1.596 -0.843 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.049 -2.724 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.526 -1.699 -1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.326 -2.826 -4.089 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.820 -1.327 -2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.623 -2.446 -5.816 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.367 -1.699 -5.180 1.00 0.00 H new ATOM 191 N PRO A 13 6.990 -4.660 0.035 1.00 0.00 N ATOM 192 CA PRO A 13 8.184 -4.981 0.834 1.00 0.00 C ATOM 193 C PRO A 13 8.939 -3.744 1.329 1.00 0.00 C ATOM 194 O PRO A 13 9.623 -3.798 2.349 1.00 0.00 O ATOM 195 CB PRO A 13 9.066 -5.791 -0.127 1.00 0.00 C ATOM 196 CG PRO A 13 8.516 -5.523 -1.488 1.00 0.00 C ATOM 197 CD PRO A 13 7.050 -5.280 -1.298 1.00 0.00 C ATOM 0 HA PRO A 13 7.909 -5.516 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.109 -5.483 -0.057 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.031 -6.855 0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.000 -4.658 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.689 -6.369 -2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.646 -4.623 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.478 -6.207 -1.339 1.00 0.00 H new ATOM 205 N ASP A 14 8.818 -2.639 0.602 1.00 0.00 N ATOM 206 CA ASP A 14 9.494 -1.396 0.968 1.00 0.00 C ATOM 207 C ASP A 14 8.730 -0.656 2.066 1.00 0.00 C ATOM 208 O ASP A 14 9.213 0.336 2.612 1.00 0.00 O ATOM 209 CB ASP A 14 9.660 -0.492 -0.261 1.00 0.00 C ATOM 210 CG ASP A 14 8.356 0.140 -0.713 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.337 -0.574 -0.769 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.356 1.345 -1.050 1.00 0.00 O ATOM 0 H ASP A 14 8.257 -2.577 -0.247 1.00 0.00 H new ATOM 0 HA ASP A 14 10.481 -1.653 1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.379 0.295 -0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.078 -1.076 -1.081 1.00 0.00 H new TER 217 ASP A 14