USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 79 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 Single : A 4 THR OG1 : rot -66:sc= 0.789 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0846 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N THR A 4 7.339 -0.157 3.768 1.00 0.00 N ATOM 48 CA THR A 4 7.183 0.352 5.125 1.00 0.00 C ATOM 49 C THR A 4 7.760 1.757 5.255 1.00 0.00 C ATOM 50 O THR A 4 8.779 1.961 5.915 1.00 0.00 O ATOM 51 CB THR A 4 7.867 -0.569 6.152 1.00 0.00 C ATOM 52 OG1 THR A 4 7.877 0.056 7.441 1.00 0.00 O ATOM 53 CG2 THR A 4 9.293 -0.889 5.728 1.00 0.00 C ATOM 0 HA THR A 4 6.113 0.382 5.331 1.00 0.00 H new ATOM 0 HB THR A 4 7.302 -1.500 6.204 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.447 0.853 7.414 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.755 -1.541 6.469 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.281 -1.391 4.760 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.866 0.035 5.650 1.00 0.00 H new ATOM 61 N SER A 5 7.103 2.722 4.621 1.00 0.00 N ATOM 62 CA SER A 5 7.553 4.109 4.664 1.00 0.00 C ATOM 63 C SER A 5 6.431 5.057 4.253 1.00 0.00 C ATOM 64 O SER A 5 6.063 5.963 5.003 1.00 0.00 O ATOM 65 CB SER A 5 8.762 4.303 3.746 1.00 0.00 C ATOM 66 OG SER A 5 8.475 3.873 2.427 1.00 0.00 O ATOM 0 H SER A 5 6.257 2.570 4.071 1.00 0.00 H new ATOM 0 HA SER A 5 7.843 4.340 5.689 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.049 5.355 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.613 3.745 4.137 1.00 0.00 H new ATOM 0 HG SER A 5 9.263 4.009 1.860 1.00 0.00 H new ATOM 72 N ILE A 6 5.891 4.842 3.058 1.00 0.00 N ATOM 73 CA ILE A 6 4.810 5.677 2.548 1.00 0.00 C ATOM 74 C ILE A 6 3.462 5.234 3.108 1.00 0.00 C ATOM 75 O ILE A 6 2.679 6.052 3.592 1.00 0.00 O ATOM 76 CB ILE A 6 4.750 5.642 1.009 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.140 5.885 0.417 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.760 6.676 0.494 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.747 7.209 0.826 1.00 0.00 C ATOM 0 H ILE A 6 6.184 4.097 2.425 1.00 0.00 H new ATOM 0 HA ILE A 6 5.019 6.696 2.873 1.00 0.00 H new ATOM 0 HB ILE A 6 4.410 4.655 0.695 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.804 5.078 0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.075 5.844 -0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.729 6.639 -0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.769 6.461 0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.072 7.670 0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.731 7.314 0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.104 8.023 0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.844 7.245 1.911 1.00 0.00 H new ATOM 91 N THR A 7 3.198 3.933 3.041 1.00 0.00 N ATOM 92 CA THR A 7 1.946 3.381 3.541 1.00 0.00 C ATOM 93 C THR A 7 1.822 3.576 5.048 1.00 0.00 C ATOM 94 O THR A 7 0.720 3.728 5.575 1.00 0.00 O ATOM 95 CB THR A 7 1.824 1.880 3.218 1.00 0.00 C ATOM 96 OG1 THR A 7 0.534 1.397 3.607 1.00 0.00 O ATOM 97 CG2 THR A 7 2.906 1.083 3.932 1.00 0.00 C ATOM 0 H THR A 7 3.835 3.242 2.645 1.00 0.00 H new ATOM 0 HA THR A 7 1.142 3.919 3.040 1.00 0.00 H new ATOM 0 HB THR A 7 1.950 1.752 2.143 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.465 0.442 3.396 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.800 0.026 3.689 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.887 1.432 3.611 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.807 1.219 5.009 1.00 0.00 H new ATOM 105 N ILE A 8 2.959 3.570 5.736 1.00 0.00 N ATOM 106 CA ILE A 8 2.978 3.748 7.182 1.00 0.00 C ATOM 107 C ILE A 8 2.937 5.227 7.555 1.00 0.00 C ATOM 108 O ILE A 8 2.378 5.602 8.584 1.00 0.00 O ATOM 109 CB ILE A 8 4.227 3.106 7.813 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.497 3.691 7.192 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.192 1.595 7.635 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.276 4.580 8.136 1.00 0.00 C ATOM 0 H ILE A 8 3.879 3.444 5.315 1.00 0.00 H new ATOM 0 HA ILE A 8 2.089 3.252 7.572 1.00 0.00 H new ATOM 0 HB ILE A 8 4.232 3.327 8.880 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.139 2.875 6.861 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.227 4.264 6.305 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.081 1.155 8.086 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.302 1.192 8.119 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.167 1.354 6.572 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.163 4.960 7.629 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.650 5.416 8.448 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.576 4.005 9.012 1.00 0.00 H new ATOM 124 N GLU A 9 3.533 6.061 6.708 1.00 0.00 N ATOM 125 CA GLU A 9 3.564 7.499 6.949 1.00 0.00 C ATOM 126 C GLU A 9 2.156 8.088 6.907 1.00 0.00 C ATOM 127 O GLU A 9 1.845 9.032 7.633 1.00 0.00 O ATOM 128 CB GLU A 9 4.449 8.193 5.912 1.00 0.00 C ATOM 129 CG GLU A 9 4.363 9.709 5.955 1.00 0.00 C ATOM 130 CD GLU A 9 5.414 10.378 5.091 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.149 11.490 4.588 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.502 9.790 4.917 1.00 0.00 O ATOM 0 H GLU A 9 4.000 5.766 5.850 1.00 0.00 H new ATOM 0 HA GLU A 9 3.980 7.666 7.942 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.484 7.892 6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.166 7.850 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.373 10.022 5.624 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.476 10.046 6.985 1.00 0.00 H new ATOM 139 N PHE A 10 1.310 7.523 6.053 1.00 0.00 N ATOM 140 CA PHE A 10 -0.064 7.992 5.915 1.00 0.00 C ATOM 141 C PHE A 10 -0.982 7.288 6.910 1.00 0.00 C ATOM 142 O PHE A 10 -1.932 7.881 7.421 1.00 0.00 O ATOM 143 CB PHE A 10 -0.565 7.757 4.488 1.00 0.00 C ATOM 144 CG PHE A 10 -1.900 8.387 4.210 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.073 7.738 4.559 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.981 9.627 3.598 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.303 8.315 4.305 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.208 10.210 3.342 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.370 9.552 3.695 1.00 0.00 C ATOM 0 H PHE A 10 1.551 6.740 5.446 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.079 9.061 6.127 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.168 8.152 3.784 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.634 6.684 4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.026 6.770 5.035 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.075 10.144 3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.210 7.799 4.583 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.258 11.179 2.867 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.330 10.004 3.494 1.00 0.00 H new ATOM 159 N SER A 11 -0.689 6.020 7.181 1.00 0.00 N ATOM 160 CA SER A 11 -1.490 5.233 8.112 1.00 0.00 C ATOM 161 C SER A 11 -1.223 5.659 9.552 1.00 0.00 C ATOM 162 O SER A 11 -2.079 5.511 10.424 1.00 0.00 O ATOM 163 CB SER A 11 -1.188 3.743 7.944 1.00 0.00 C ATOM 164 OG SER A 11 -1.917 2.966 8.878 1.00 0.00 O ATOM 0 H SER A 11 0.096 5.516 6.770 1.00 0.00 H new ATOM 0 HA SER A 11 -2.542 5.410 7.888 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.440 3.430 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.120 3.568 8.076 1.00 0.00 H new ATOM 0 HG SER A 11 -1.707 2.017 8.749 1.00 0.00 H new ATOM 170 N SER A 12 -0.028 6.189 9.794 1.00 0.00 N ATOM 171 CA SER A 12 0.354 6.634 11.129 1.00 0.00 C ATOM 172 C SER A 12 -0.062 8.083 11.360 1.00 0.00 C ATOM 173 O SER A 12 -0.678 8.411 12.375 1.00 0.00 O ATOM 174 CB SER A 12 1.865 6.488 11.325 1.00 0.00 C ATOM 175 OG SER A 12 2.244 6.834 12.646 1.00 0.00 O ATOM 0 H SER A 12 0.692 6.321 9.083 1.00 0.00 H new ATOM 0 HA SER A 12 -0.163 6.007 11.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.165 5.461 11.115 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.390 7.125 10.614 1.00 0.00 H new ATOM 0 HG SER A 12 3.213 6.731 12.746 1.00 0.00 H new ATOM 181 N LYS A 13 0.278 8.948 10.410 1.00 0.00 N ATOM 182 CA LYS A 13 -0.061 10.363 10.506 1.00 0.00 C ATOM 183 C LYS A 13 -1.548 10.585 10.251 1.00 0.00 C ATOM 184 O LYS A 13 -2.130 11.562 10.723 1.00 0.00 O ATOM 185 CB LYS A 13 0.766 11.175 9.507 1.00 0.00 C ATOM 186 CG LYS A 13 2.266 11.027 9.696 1.00 0.00 C ATOM 187 CD LYS A 13 2.769 11.880 10.849 1.00 0.00 C ATOM 188 CE LYS A 13 3.158 13.274 10.382 1.00 0.00 C ATOM 189 NZ LYS A 13 4.081 13.943 11.340 1.00 0.00 N ATOM 0 H LYS A 13 0.788 8.693 9.564 1.00 0.00 H new ATOM 0 HA LYS A 13 0.170 10.699 11.517 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.504 10.866 8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.499 12.228 9.598 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.509 9.981 9.883 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.779 11.314 8.778 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.995 11.954 11.613 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.629 11.397 11.312 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.634 13.209 9.404 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.260 13.880 10.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.322 14.890 10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.617 14.028 12.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.949 13.378 11.438 1.00 0.00 H new