USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 4 HZP HN : A 4 HZP N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 11 HZP HN : A 11 HZP N : A 10 SER C :(H bumps) USER MOD Set 1.1: A 4 HZP OD1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot -13:sc= 0.827 USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.0102 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.495 USER MOD Single : A 11 HZP OD1 : rot 180:sc= -0.0049 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.962 -7.740 -3.246 1.00 4.02 N ATOM 2 CA ALA A 1 5.386 -6.386 -3.089 1.00 3.27 C ATOM 3 C ALA A 1 5.245 -6.030 -1.615 1.00 2.38 C ATOM 4 O ALA A 1 4.843 -6.865 -0.804 1.00 2.67 O ATOM 5 CB ALA A 1 4.032 -6.303 -3.781 1.00 3.84 C ATOM 0 H1 ALA A 1 5.482 -8.233 -4.025 1.00 4.02 H new ATOM 0 H2 ALA A 1 6.977 -7.663 -3.458 1.00 4.02 H new ATOM 0 H3 ALA A 1 5.833 -8.277 -2.365 1.00 4.02 H new ATOM 0 HA ALA A 1 6.063 -5.670 -3.555 1.00 3.27 H new ATOM 0 HB1 ALA A 1 3.621 -5.301 -3.657 1.00 3.84 H new ATOM 0 HB2 ALA A 1 4.152 -6.517 -4.843 1.00 3.84 H new ATOM 0 HB3 ALA A 1 3.352 -7.032 -3.339 1.00 3.84 H new ATOM 13 N PHE A 2 5.599 -4.798 -1.269 1.00 1.89 N ATOM 14 CA PHE A 2 5.399 -4.299 0.082 1.00 1.21 C ATOM 15 C PHE A 2 4.029 -3.649 0.194 1.00 1.11 C ATOM 16 O PHE A 2 3.320 -3.520 -0.806 1.00 1.07 O ATOM 17 CB PHE A 2 6.490 -3.298 0.474 1.00 1.44 C ATOM 18 CG PHE A 2 7.817 -3.933 0.780 1.00 1.96 C ATOM 19 CD1 PHE A 2 8.081 -4.441 2.043 1.00 2.37 C ATOM 20 CD2 PHE A 2 8.802 -4.018 -0.188 1.00 2.45 C ATOM 21 CE1 PHE A 2 9.299 -5.023 2.332 1.00 2.92 C ATOM 22 CE2 PHE A 2 10.024 -4.598 0.096 1.00 3.14 C ATOM 23 CZ PHE A 2 10.273 -5.101 1.358 1.00 3.26 C ATOM 0 H PHE A 2 6.026 -4.127 -1.908 1.00 1.89 H new ATOM 0 HA PHE A 2 5.458 -5.144 0.768 1.00 1.21 H new ATOM 0 HB2 PHE A 2 6.620 -2.581 -0.337 1.00 1.44 H new ATOM 0 HB3 PHE A 2 6.157 -2.736 1.347 1.00 1.44 H new ATOM 0 HD1 PHE A 2 7.324 -4.381 2.811 1.00 2.37 H new ATOM 0 HD2 PHE A 2 8.614 -3.627 -1.177 1.00 2.45 H new ATOM 0 HE1 PHE A 2 9.489 -5.417 3.319 1.00 2.92 H new ATOM 0 HE2 PHE A 2 10.784 -4.658 -0.669 1.00 3.14 H new ATOM 0 HZ PHE A 2 11.227 -5.554 1.582 1.00 3.26 H new ATOM 33 N ARG A 3 3.654 -3.242 1.395 1.00 1.22 N ATOM 34 CA ARG A 3 2.330 -2.682 1.615 1.00 1.28 C ATOM 35 C ARG A 3 2.155 -1.322 0.927 1.00 1.06 C ATOM 36 O ARG A 3 1.349 -1.220 0.009 1.00 1.01 O ATOM 37 CB ARG A 3 2.000 -2.608 3.108 1.00 1.68 C ATOM 38 CG ARG A 3 1.806 -3.974 3.743 1.00 2.02 C ATOM 39 CD ARG A 3 1.521 -3.863 5.229 1.00 2.47 C ATOM 40 NE ARG A 3 1.321 -5.172 5.847 1.00 3.13 N ATOM 41 CZ ARG A 3 1.171 -5.361 7.155 1.00 3.82 C ATOM 42 NH1 ARG A 3 1.184 -4.325 7.987 1.00 3.89 N ATOM 43 NH2 ARG A 3 1.003 -6.590 7.628 1.00 4.74 N ATOM 0 H ARG A 3 4.242 -3.288 2.227 1.00 1.22 H new ATOM 0 HA ARG A 3 1.613 -3.360 1.152 1.00 1.28 H new ATOM 0 HB2 ARG A 3 2.803 -2.084 3.626 1.00 1.68 H new ATOM 0 HB3 ARG A 3 1.094 -2.018 3.245 1.00 1.68 H new ATOM 0 HG2 ARG A 3 0.982 -4.491 3.251 1.00 2.02 H new ATOM 0 HG3 ARG A 3 2.699 -4.579 3.587 1.00 2.02 H new ATOM 0 HD2 ARG A 3 2.350 -3.353 5.720 1.00 2.47 H new ATOM 0 HD3 ARG A 3 0.633 -3.250 5.383 1.00 2.47 H new ATOM 0 HE ARG A 3 1.295 -5.990 5.239 1.00 3.13 H new ATOM 0 HH11 ARG A 3 1.309 -3.380 7.623 1.00 3.89 H new ATOM 0 HH12 ARG A 3 1.069 -4.474 8.989 1.00 3.89 H new ATOM 0 HH21 ARG A 3 0.989 -7.385 6.989 1.00 4.74 H new ATOM 0 HH22 ARG A 3 0.888 -6.739 8.630 1.00 4.74 H new HETATM 57 N HZP A 4 2.914 -0.265 1.301 1.00 1.10 N HETATM 58 CA HZP A 4 2.687 1.086 0.750 1.00 1.24 C HETATM 59 C HZP A 4 3.190 1.233 -0.688 1.00 1.10 C HETATM 60 O HZP A 4 3.854 2.212 -1.035 1.00 1.54 O HETATM 61 CB HZP A 4 3.498 1.980 1.684 1.00 1.56 C HETATM 62 CG HZP A 4 4.620 1.105 2.147 1.00 1.41 C HETATM 63 CD HZP A 4 4.045 -0.280 2.258 1.00 1.23 C HETATM 64 OD1 HZP A 4 5.695 1.132 1.196 1.00 1.27 O HETATM 0 HOD1 HZP A 4 6.424 0.557 1.510 1.00 1.27 H new HETATM 0 HG HZP A 4 5.027 1.442 3.100 1.00 1.41 H new HETATM 0 HDA HZP A 4 3.709 -0.495 3.272 1.00 1.23 H new HETATM 0 HD HZP A 4 4.780 -1.041 1.998 1.00 1.23 H new HETATM 0 HBA HZP A 4 3.870 2.864 1.166 1.00 1.56 H new HETATM 0 HB HZP A 4 2.895 2.332 2.522 1.00 1.56 H new HETATM 0 HA HZP A 4 1.626 1.330 0.702 1.00 1.24 H new ATOM 72 N THR A 5 2.859 0.259 -1.514 1.00 0.66 N ATOM 73 CA THR A 5 3.289 0.209 -2.902 1.00 0.83 C ATOM 74 C THR A 5 2.395 -0.763 -3.658 1.00 0.76 C ATOM 75 O THR A 5 2.251 -1.915 -3.247 1.00 0.75 O ATOM 76 CB THR A 5 4.764 -0.238 -3.028 1.00 1.01 C ATOM 77 OG1 THR A 5 5.620 0.687 -2.342 1.00 1.87 O ATOM 78 CG2 THR A 5 5.188 -0.336 -4.486 1.00 1.28 C ATOM 0 H THR A 5 2.276 -0.531 -1.238 1.00 0.66 H new ATOM 0 HA THR A 5 3.210 1.211 -3.324 1.00 0.83 H new ATOM 0 HB THR A 5 4.853 -1.225 -2.575 1.00 1.01 H new ATOM 0 HG1 THR A 5 5.118 1.502 -2.131 1.00 1.87 H new ATOM 0 HG21 THR A 5 6.230 -0.652 -4.542 1.00 1.28 H new ATOM 0 HG22 THR A 5 4.560 -1.064 -4.999 1.00 1.28 H new ATOM 0 HG23 THR A 5 5.079 0.638 -4.963 1.00 1.28 H new ATOM 86 N ALA A 6 1.790 -0.289 -4.746 1.00 0.97 N ATOM 87 CA ALA A 6 0.808 -1.075 -5.491 1.00 1.16 C ATOM 88 C ALA A 6 -0.332 -1.487 -4.563 1.00 1.23 C ATOM 89 O ALA A 6 -0.440 -2.647 -4.158 1.00 1.28 O ATOM 90 CB ALA A 6 1.464 -2.290 -6.139 1.00 1.15 C ATOM 0 H ALA A 6 1.964 0.639 -5.132 1.00 0.97 H new ATOM 0 HA ALA A 6 0.397 -0.462 -6.293 1.00 1.16 H new ATOM 0 HB1 ALA A 6 0.714 -2.859 -6.688 1.00 1.15 H new ATOM 0 HB2 ALA A 6 2.243 -1.960 -6.826 1.00 1.15 H new ATOM 0 HB3 ALA A 6 1.905 -2.921 -5.367 1.00 1.15 H new ATOM 96 N PRO A 7 -1.193 -0.521 -4.216 1.00 1.41 N ATOM 97 CA PRO A 7 -2.224 -0.689 -3.185 1.00 1.60 C ATOM 98 C PRO A 7 -3.258 -1.754 -3.531 1.00 1.74 C ATOM 99 O PRO A 7 -3.721 -1.843 -4.672 1.00 2.42 O ATOM 100 CB PRO A 7 -2.890 0.693 -3.110 1.00 1.84 C ATOM 101 CG PRO A 7 -1.928 1.623 -3.760 1.00 1.77 C ATOM 102 CD PRO A 7 -1.240 0.819 -4.815 1.00 1.54 C ATOM 0 HA PRO A 7 -1.787 -1.026 -2.245 1.00 1.60 H new ATOM 0 HB2 PRO A 7 -3.851 0.696 -3.625 1.00 1.84 H new ATOM 0 HB3 PRO A 7 -3.081 0.983 -2.077 1.00 1.84 H new ATOM 0 HG2 PRO A 7 -2.444 2.479 -4.194 1.00 1.77 H new ATOM 0 HG3 PRO A 7 -1.212 2.015 -3.037 1.00 1.77 H new ATOM 0 HD2 PRO A 7 -1.793 0.824 -5.754 1.00 1.54 H new ATOM 0 HD3 PRO A 7 -0.243 1.202 -5.031 1.00 1.54 H new ATOM 110 N GLY A 8 -3.611 -2.561 -2.538 1.00 1.21 N ATOM 111 CA GLY A 8 -4.618 -3.580 -2.732 1.00 1.29 C ATOM 112 C GLY A 8 -5.442 -3.836 -1.483 1.00 1.06 C ATOM 113 O GLY A 8 -6.616 -3.470 -1.425 1.00 1.73 O ATOM 0 H GLY A 8 -3.214 -2.525 -1.599 1.00 1.21 H new ATOM 0 HA2 GLY A 8 -5.280 -3.280 -3.544 1.00 1.29 H new ATOM 0 HA3 GLY A 8 -4.136 -4.508 -3.040 1.00 1.29 H new ATOM 117 N HIS A 9 -4.830 -4.449 -0.475 1.00 1.09 N ATOM 118 CA HIS A 9 -5.561 -4.844 0.726 1.00 1.69 C ATOM 119 C HIS A 9 -5.607 -3.714 1.759 1.00 1.81 C ATOM 120 O HIS A 9 -6.595 -2.986 1.846 1.00 2.36 O ATOM 121 CB HIS A 9 -4.947 -6.114 1.335 1.00 2.23 C ATOM 122 CG HIS A 9 -5.649 -6.608 2.568 1.00 2.86 C ATOM 123 ND1 HIS A 9 -6.872 -7.240 2.539 1.00 3.59 N ATOM 124 CD2 HIS A 9 -5.287 -6.559 3.873 1.00 3.41 C ATOM 125 CE1 HIS A 9 -7.232 -7.556 3.770 1.00 4.30 C ATOM 126 NE2 HIS A 9 -6.289 -7.153 4.596 1.00 4.18 N ATOM 0 H HIS A 9 -3.837 -4.682 -0.464 1.00 1.09 H new ATOM 0 HA HIS A 9 -6.589 -5.059 0.433 1.00 1.69 H new ATOM 0 HB2 HIS A 9 -4.956 -6.904 0.584 1.00 2.23 H new ATOM 0 HB3 HIS A 9 -3.903 -5.918 1.579 1.00 2.23 H new ATOM 0 HD2 HIS A 9 -4.378 -6.131 4.270 1.00 3.41 H new ATOM 0 HE1 HIS A 9 -8.145 -8.060 4.051 1.00 4.30 H new ATOM 0 HE2 HIS A 9 -6.302 -7.265 5.610 1.00 4.18 H new ATOM 135 N SER A 10 -4.541 -3.564 2.532 1.00 1.82 N ATOM 136 CA SER A 10 -4.523 -2.592 3.618 1.00 2.36 C ATOM 137 C SER A 10 -4.004 -1.208 3.186 1.00 2.06 C ATOM 138 O SER A 10 -4.574 -0.202 3.613 1.00 2.00 O ATOM 139 CB SER A 10 -3.727 -3.136 4.809 1.00 3.00 C ATOM 140 OG SER A 10 -2.530 -3.766 4.392 1.00 3.75 O ATOM 0 H SER A 10 -3.680 -4.100 2.429 1.00 1.82 H new ATOM 0 HA SER A 10 -5.559 -2.441 3.923 1.00 2.36 H new ATOM 0 HB2 SER A 10 -3.491 -2.320 5.492 1.00 3.00 H new ATOM 0 HB3 SER A 10 -4.340 -3.848 5.362 1.00 3.00 H new ATOM 0 HG SER A 10 -2.046 -4.100 5.176 1.00 3.75 H new HETATM 146 N HZP A 11 -2.916 -1.120 2.365 1.00 2.01 N HETATM 147 CA HZP A 11 -2.419 0.162 1.843 1.00 1.78 C HETATM 148 C HZP A 11 -3.554 1.069 1.387 1.00 1.66 C HETATM 149 O HZP A 11 -3.669 2.224 1.801 1.00 2.33 O HETATM 150 CB HZP A 11 -1.576 -0.232 0.628 1.00 1.72 C HETATM 151 CG HZP A 11 -1.344 -1.712 0.724 1.00 2.09 C HETATM 152 CD HZP A 11 -2.067 -2.234 1.926 1.00 2.34 C HETATM 153 OD1 HZP A 11 -1.818 -2.366 -0.454 1.00 2.23 O HETATM 0 HOD1 HZP A 11 -1.659 -3.330 -0.379 1.00 2.23 H new HETATM 0 HG HZP A 11 -0.276 -1.909 0.818 1.00 2.09 H new HETATM 0 HDA HZP A 11 -1.370 -2.532 2.709 1.00 2.34 H new HETATM 0 HD HZP A 11 -2.663 -3.112 1.679 1.00 2.34 H new HETATM 0 HBA HZP A 11 -2.092 0.019 -0.299 1.00 1.72 H new HETATM 0 HB HZP A 11 -0.629 0.308 0.622 1.00 1.72 H new HETATM 0 HA HZP A 11 -1.869 0.713 2.606 1.00 1.78 H new ATOM 161 N GLY A 12 -4.387 0.514 0.527 1.00 1.10 N ATOM 162 CA GLY A 12 -5.560 1.204 0.052 1.00 1.23 C ATOM 163 C GLY A 12 -6.060 0.588 -1.230 1.00 1.34 C ATOM 164 O GLY A 12 -5.510 -0.412 -1.685 1.00 2.06 O ATOM 0 H GLY A 12 -4.266 -0.423 0.143 1.00 1.10 H new ATOM 0 HA2 GLY A 12 -6.343 1.164 0.810 1.00 1.23 H new ATOM 0 HA3 GLY A 12 -5.328 2.256 -0.111 1.00 1.23 H new ATOM 168 N VAL A 13 -7.099 1.160 -1.809 1.00 1.72 N ATOM 169 CA VAL A 13 -7.567 0.720 -3.111 1.00 2.59 C ATOM 170 C VAL A 13 -6.824 1.486 -4.203 1.00 2.74 C ATOM 171 O VAL A 13 -6.579 0.969 -5.295 1.00 3.50 O ATOM 172 CB VAL A 13 -9.100 0.893 -3.267 1.00 3.44 C ATOM 173 CG1 VAL A 13 -9.517 2.345 -3.091 1.00 4.05 C ATOM 174 CG2 VAL A 13 -9.572 0.360 -4.613 1.00 4.25 C ATOM 0 H VAL A 13 -7.633 1.927 -1.401 1.00 1.72 H new ATOM 0 HA VAL A 13 -7.358 -0.346 -3.205 1.00 2.59 H new ATOM 0 HB VAL A 13 -9.578 0.311 -2.479 1.00 3.44 H new ATOM 0 HG11 VAL A 13 -10.598 2.430 -3.207 1.00 4.05 H new ATOM 0 HG12 VAL A 13 -9.231 2.688 -2.097 1.00 4.05 H new ATOM 0 HG13 VAL A 13 -9.022 2.959 -3.843 1.00 4.05 H new ATOM 0 HG21 VAL A 13 -10.651 0.492 -4.699 1.00 4.25 H new ATOM 0 HG22 VAL A 13 -9.074 0.905 -5.415 1.00 4.25 H new ATOM 0 HG23 VAL A 13 -9.329 -0.700 -4.690 1.00 4.25 H new ATOM 184 N GLY A 14 -6.441 2.715 -3.882 1.00 2.56 N ATOM 185 CA GLY A 14 -5.668 3.524 -4.801 1.00 3.19 C ATOM 186 C GLY A 14 -4.729 4.462 -4.071 1.00 2.98 C ATOM 187 O GLY A 14 -4.189 5.399 -4.660 1.00 3.82 O ATOM 0 H GLY A 14 -6.655 3.168 -2.993 1.00 2.56 H new ATOM 0 HA2 GLY A 14 -5.093 2.875 -5.461 1.00 3.19 H new ATOM 0 HA3 GLY A 14 -6.343 4.103 -5.432 1.00 3.19 H new ATOM 191 N HIS A 15 -4.533 4.201 -2.786 1.00 2.16 N ATOM 192 CA HIS A 15 -3.688 5.041 -1.951 1.00 2.49 C ATOM 193 C HIS A 15 -2.268 4.493 -1.910 1.00 2.62 C ATOM 194 O HIS A 15 -1.412 5.002 -2.663 1.00 2.89 O ATOM 195 CB HIS A 15 -4.255 5.128 -0.532 1.00 3.02 C ATOM 196 CG HIS A 15 -3.478 6.025 0.378 1.00 3.82 C ATOM 197 ND1 HIS A 15 -2.503 5.565 1.235 1.00 4.57 N ATOM 198 CD2 HIS A 15 -3.540 7.362 0.567 1.00 4.40 C ATOM 199 CE1 HIS A 15 -2.002 6.579 1.912 1.00 5.31 C ATOM 200 NE2 HIS A 15 -2.614 7.679 1.525 1.00 5.25 N ATOM 201 OXT HIS A 15 -2.015 3.560 -1.124 1.00 3.16 O ATOM 0 H HIS A 15 -4.951 3.409 -2.297 1.00 2.16 H new ATOM 0 HA HIS A 15 -3.667 6.042 -2.383 1.00 2.49 H new ATOM 0 HB2 HIS A 15 -5.284 5.483 -0.584 1.00 3.02 H new ATOM 0 HB3 HIS A 15 -4.284 4.127 -0.101 1.00 3.02 H new ATOM 0 HD2 HIS A 15 -4.197 8.051 0.058 1.00 4.40 H new ATOM 0 HE1 HIS A 15 -1.223 6.518 2.657 1.00 5.31 H new ATOM 0 HE2 HIS A 15 -2.428 8.616 1.881 1.00 5.25 H new TER 210 HIS A 15