USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 154:sc= 0.378 (180deg=-0.135) USER MOD Single : A 3 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.019) 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 1 N MET A 1 1.789 -0.160 -0.450 1.00 0.00 N ATOM 2 CA MET A 1 2.610 -0.361 -1.638 1.00 0.00 C ATOM 3 C MET A 1 3.660 -1.441 -1.398 1.00 0.00 C ATOM 4 O MET A 1 4.742 -1.407 -1.981 1.00 0.00 O ATOM 5 CB MET A 1 3.291 0.948 -2.040 1.00 0.00 C ATOM 6 CG MET A 1 2.380 1.900 -2.799 1.00 0.00 C ATOM 7 SD MET A 1 1.399 2.943 -1.703 1.00 0.00 S ATOM 8 CE MET A 1 -0.195 2.884 -2.518 1.00 0.00 C ATOM 0 H1 MET A 1 1.409 0.808 -0.450 1.00 0.00 H new ATOM 0 H2 MET A 1 1.002 -0.840 -0.452 1.00 0.00 H new ATOM 0 H3 MET A 1 2.369 -0.304 0.401 1.00 0.00 H new ATOM 0 HA MET A 1 1.958 -0.687 -2.448 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.658 1.447 -1.143 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.160 0.721 -2.657 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.983 2.531 -3.452 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.713 1.324 -3.440 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.912 3.484 -1.958 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.102 3.280 -3.529 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.542 1.852 -2.564 1.00 0.00 H new ATOM 18 N GLU A 2 3.331 -2.398 -0.535 1.00 0.00 N ATOM 19 CA GLU A 2 4.248 -3.487 -0.217 1.00 0.00 C ATOM 20 C GLU A 2 5.559 -2.947 0.346 1.00 0.00 C ATOM 21 O GLU A 2 6.630 -3.493 0.085 1.00 0.00 O ATOM 22 CB GLU A 2 4.524 -4.330 -1.464 1.00 0.00 C ATOM 23 CG GLU A 2 3.273 -4.674 -2.255 1.00 0.00 C ATOM 24 CD GLU A 2 2.159 -5.214 -1.380 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.220 -6.405 -1.008 1.00 0.00 O ATOM 26 OE2 GLU A 2 1.226 -4.445 -1.067 1.00 0.00 O ATOM 0 H GLU A 2 2.438 -2.441 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 2 3.779 -4.114 0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.216 -3.791 -2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.020 -5.253 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.921 -3.784 -2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.521 -5.412 -3.017 1.00 0.00 H new ATOM 33 N ASN A 3 5.466 -1.871 1.120 1.00 0.00 N ATOM 34 CA ASN A 3 6.644 -1.256 1.720 1.00 0.00 C ATOM 35 C ASN A 3 6.344 -0.773 3.136 1.00 0.00 C ATOM 36 O ASN A 3 5.237 -0.953 3.645 1.00 0.00 O ATOM 37 CB ASN A 3 7.127 -0.086 0.861 1.00 0.00 C ATOM 38 CG ASN A 3 7.868 -0.546 -0.379 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.982 -1.063 -0.294 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.252 -0.359 -1.540 1.00 0.00 N ATOM 0 H ASN A 3 4.587 -1.407 1.347 1.00 0.00 H new ATOM 0 HA ASN A 3 7.430 -2.009 1.771 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.272 0.521 0.565 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.781 0.552 1.456 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.702 -0.648 -2.408 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.329 0.074 -1.564 1.00 0.00 H new 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 H THR A 4 8.261 0.001 3.362 1.00 0.00 H new 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 ATOM 203 N PHE A 14 -2.158 9.672 9.502 1.00 0.00 N ATOM 204 CA PHE A 14 -3.578 9.768 9.185 1.00 0.00 C ATOM 205 C PHE A 14 -3.887 11.077 8.464 1.00 0.00 C ATOM 206 O PHE A 14 -4.857 11.761 8.786 1.00 0.00 O ATOM 207 CB PHE A 14 -4.416 9.667 10.461 1.00 0.00 C ATOM 208 CG PHE A 14 -4.367 8.310 11.104 1.00 0.00 C ATOM 209 CD1 PHE A 14 -5.135 7.267 10.612 1.00 0.00 C ATOM 210 CD2 PHE A 14 -3.553 8.078 12.202 1.00 0.00 C ATOM 211 CE1 PHE A 14 -5.091 6.018 11.201 1.00 0.00 C ATOM 212 CE2 PHE A 14 -3.506 6.831 12.795 1.00 0.00 C ATOM 213 CZ PHE A 14 -4.277 5.800 12.294 1.00 0.00 C ATOM 0 H PHE A 14 -1.691 8.857 9.103 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.833 8.940 8.524 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.066 10.412 11.176 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.452 9.912 10.226 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.775 7.432 9.758 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.949 8.881 12.598 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.693 5.213 10.806 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.867 6.662 13.649 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.243 4.825 12.757 1.00 0.00 H new TER 223 PHE A 14