USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 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+ 155:sc= -0.307 (180deg=-0.457) USER MOD Single : A 3 ASN : amide:sc= 0.965 K(o=0.96,f=-0.047) USER MOD Single : A 4 THR OG1 : rot -65:sc= 0.771 USER MOD Single : A 5 SER OG : rot 180:sc= -0.224 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+ 162:sc= -0.105 (180deg=-0.546) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.910 -0.121 -0.613 1.00 0.00 N ATOM 2 CA MET A 1 2.894 -0.182 -1.688 1.00 0.00 C ATOM 3 C MET A 1 3.897 -1.305 -1.445 1.00 0.00 C ATOM 4 O MET A 1 5.033 -1.247 -1.913 1.00 0.00 O ATOM 5 CB MET A 1 3.629 1.155 -1.811 1.00 0.00 C ATOM 6 CG MET A 1 2.771 2.268 -2.390 1.00 0.00 C ATOM 7 SD MET A 1 2.661 2.197 -4.188 1.00 0.00 S ATOM 8 CE MET A 1 2.878 3.924 -4.609 1.00 0.00 C ATOM 0 H1 MET A 1 1.523 0.842 -0.551 1.00 0.00 H new ATOM 0 H2 MET A 1 1.140 -0.792 -0.809 1.00 0.00 H new ATOM 0 H3 MET A 1 2.365 -0.370 0.288 1.00 0.00 H new ATOM 0 HA MET A 1 2.365 -0.386 -2.619 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.985 1.457 -0.826 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.509 1.020 -2.440 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.769 2.207 -1.966 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.184 3.232 -2.093 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.834 4.043 -5.692 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.086 4.513 -4.147 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.846 4.268 -4.245 1.00 0.00 H new ATOM 18 N GLU A 2 3.467 -2.327 -0.711 1.00 0.00 N ATOM 19 CA GLU A 2 4.329 -3.463 -0.406 1.00 0.00 C ATOM 20 C GLU A 2 5.625 -3.001 0.255 1.00 0.00 C ATOM 21 O GLU A 2 6.696 -3.546 -0.007 1.00 0.00 O ATOM 22 CB GLU A 2 4.645 -4.248 -1.680 1.00 0.00 C ATOM 23 CG GLU A 2 3.412 -4.635 -2.479 1.00 0.00 C ATOM 24 CD GLU A 2 3.747 -5.458 -3.708 1.00 0.00 C ATOM 25 OE1 GLU A 2 4.676 -5.069 -4.446 1.00 0.00 O ATOM 26 OE2 GLU A 2 3.080 -6.490 -3.931 1.00 0.00 O ATOM 0 H GLU A 2 2.528 -2.391 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 2 3.798 -4.113 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.303 -3.651 -2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.193 -5.152 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.733 -5.201 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.883 -3.732 -2.784 1.00 0.00 H new ATOM 33 N ASN A 3 5.517 -1.992 1.113 1.00 0.00 N ATOM 34 CA ASN A 3 6.680 -1.456 1.811 1.00 0.00 C ATOM 35 C ASN A 3 6.283 -0.881 3.168 1.00 0.00 C ATOM 36 O ASN A 3 5.111 -0.905 3.546 1.00 0.00 O ATOM 37 CB ASN A 3 7.354 -0.374 0.965 1.00 0.00 C ATOM 38 CG ASN A 3 8.282 -0.956 -0.085 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.453 -1.223 0.185 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.760 -1.155 -1.290 1.00 0.00 N ATOM 0 H ASN A 3 4.637 -1.529 1.342 1.00 0.00 H new ATOM 0 HA ASN A 3 7.383 -2.273 1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.590 0.230 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.919 0.293 1.616 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.335 -1.544 -2.037 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.784 -0.919 -1.468 1.00 0.00 H new ATOM 47 N THR A 4 7.267 -0.365 3.897 1.00 0.00 N ATOM 48 CA THR A 4 7.022 0.215 5.211 1.00 0.00 C ATOM 49 C THR A 4 7.628 1.610 5.319 1.00 0.00 C ATOM 50 O THR A 4 8.585 1.825 6.062 1.00 0.00 O ATOM 51 CB THR A 4 7.597 -0.670 6.332 1.00 0.00 C ATOM 52 OG1 THR A 4 7.515 0.013 7.588 1.00 0.00 O ATOM 53 CG2 THR A 4 9.045 -1.037 6.043 1.00 0.00 C ATOM 0 H THR A 4 8.242 -0.337 3.599 1.00 0.00 H new ATOM 0 HA THR A 4 5.941 0.282 5.330 1.00 0.00 H new ATOM 0 HB THR A 4 7.008 -1.586 6.378 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.092 0.805 7.568 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.430 -1.662 6.849 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.101 -1.583 5.101 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.643 -0.129 5.972 1.00 0.00 H new ATOM 61 N SER A 5 7.065 2.554 4.573 1.00 0.00 N ATOM 62 CA SER A 5 7.552 3.929 4.583 1.00 0.00 C ATOM 63 C SER A 5 6.442 4.902 4.197 1.00 0.00 C ATOM 64 O SER A 5 6.125 5.826 4.946 1.00 0.00 O ATOM 65 CB SER A 5 8.734 4.079 3.623 1.00 0.00 C ATOM 66 OG SER A 5 8.354 3.769 2.293 1.00 0.00 O ATOM 0 H SER A 5 6.271 2.393 3.954 1.00 0.00 H new ATOM 0 HA SER A 5 7.881 4.165 5.595 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.115 5.099 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.546 3.422 3.935 1.00 0.00 H new ATOM 0 HG SER A 5 9.126 3.874 1.699 1.00 0.00 H new ATOM 72 N ILE A 6 5.856 4.686 3.025 1.00 0.00 N ATOM 73 CA ILE A 6 4.781 5.543 2.540 1.00 0.00 C ATOM 74 C ILE A 6 3.439 5.131 3.135 1.00 0.00 C ATOM 75 O ILE A 6 2.689 5.965 3.644 1.00 0.00 O ATOM 76 CB ILE A 6 4.682 5.507 1.003 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.057 5.742 0.376 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.686 6.547 0.512 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.053 5.671 -1.135 1.00 0.00 C ATOM 0 H ILE A 6 6.107 3.925 2.394 1.00 0.00 H new ATOM 0 HA ILE A 6 5.020 6.558 2.856 1.00 0.00 H new ATOM 0 HB ILE A 6 4.329 4.522 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.425 6.720 0.685 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.756 5.001 0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.627 6.509 -0.576 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.704 6.339 0.936 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.013 7.539 0.824 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.061 5.847 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.715 4.684 -1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.380 6.430 -1.533 1.00 0.00 H new ATOM 91 N THR A 7 3.141 3.837 3.069 1.00 0.00 N ATOM 92 CA THR A 7 1.890 3.312 3.601 1.00 0.00 C ATOM 93 C THR A 7 1.785 3.557 5.102 1.00 0.00 C ATOM 94 O THR A 7 0.688 3.707 5.640 1.00 0.00 O ATOM 95 CB THR A 7 1.752 1.803 3.327 1.00 0.00 C ATOM 96 OG1 THR A 7 0.458 1.347 3.737 1.00 0.00 O ATOM 97 CG2 THR A 7 2.828 1.019 4.063 1.00 0.00 C ATOM 0 H THR A 7 3.750 3.133 2.652 1.00 0.00 H new ATOM 0 HA THR A 7 1.084 3.841 3.092 1.00 0.00 H new ATOM 0 HB THR A 7 1.873 1.638 2.256 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.378 0.387 3.558 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.710 -0.044 3.854 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.812 1.348 3.728 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.734 1.191 5.135 1.00 0.00 H new ATOM 105 N ILE A 8 2.932 3.596 5.771 1.00 0.00 N ATOM 106 CA ILE A 8 2.969 3.824 7.211 1.00 0.00 C ATOM 107 C ILE A 8 2.974 5.315 7.531 1.00 0.00 C ATOM 108 O ILE A 8 2.421 5.744 8.543 1.00 0.00 O ATOM 109 CB ILE A 8 4.205 3.168 7.853 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.487 3.786 7.293 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.189 1.665 7.619 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.022 4.928 8.129 1.00 0.00 C ATOM 0 H ILE A 8 3.848 3.473 5.340 1.00 0.00 H new ATOM 0 HA ILE A 8 2.070 3.369 7.626 1.00 0.00 H new ATOM 0 HB ILE A 8 4.176 3.349 8.927 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.251 3.012 7.218 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.296 4.145 6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.069 1.216 8.079 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.290 1.237 8.062 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.197 1.463 6.548 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.932 5.318 7.673 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.275 5.720 8.183 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.245 4.570 9.134 1.00 0.00 H new ATOM 124 N GLU A 9 3.602 6.099 6.660 1.00 0.00 N ATOM 125 CA GLU A 9 3.678 7.543 6.850 1.00 0.00 C ATOM 126 C GLU A 9 2.285 8.167 6.839 1.00 0.00 C ATOM 127 O GLU A 9 2.022 9.136 7.552 1.00 0.00 O ATOM 128 CB GLU A 9 4.542 8.179 5.759 1.00 0.00 C ATOM 129 CG GLU A 9 4.525 9.698 5.777 1.00 0.00 C ATOM 130 CD GLU A 9 5.599 10.304 4.894 1.00 0.00 C ATOM 131 OE1 GLU A 9 5.908 11.500 5.074 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.129 9.582 4.024 1.00 0.00 O ATOM 0 H GLU A 9 4.065 5.759 5.817 1.00 0.00 H new ATOM 0 HA GLU A 9 4.135 7.732 7.821 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.570 7.834 5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.197 7.832 4.785 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.548 10.051 5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.662 10.047 6.801 1.00 0.00 H new ATOM 139 N PHE A 10 1.398 7.605 6.026 1.00 0.00 N ATOM 140 CA PHE A 10 0.032 8.107 5.921 1.00 0.00 C ATOM 141 C PHE A 10 -0.870 7.450 6.961 1.00 0.00 C ATOM 142 O PHE A 10 -1.641 8.125 7.645 1.00 0.00 O ATOM 143 CB PHE A 10 -0.520 7.852 4.517 1.00 0.00 C ATOM 144 CG PHE A 10 -1.603 8.813 4.116 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.855 8.751 4.705 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.369 9.777 3.148 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.854 9.633 4.339 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.364 10.662 2.778 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.608 10.589 3.373 1.00 0.00 C ATOM 0 H PHE A 10 1.599 6.802 5.430 1.00 0.00 H new ATOM 0 HA PHE A 10 0.050 9.181 6.108 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.296 7.915 3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.910 6.836 4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.053 8.004 5.460 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.399 9.837 2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.825 9.575 4.808 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.169 11.410 2.024 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.387 11.278 3.083 1.00 0.00 H new ATOM 159 N SER A 11 -0.769 6.130 7.075 1.00 0.00 N ATOM 160 CA SER A 11 -1.578 5.380 8.029 1.00 0.00 C ATOM 161 C SER A 11 -1.340 5.877 9.452 1.00 0.00 C ATOM 162 O SER A 11 -2.210 5.762 10.315 1.00 0.00 O ATOM 163 CB SER A 11 -1.260 3.887 7.937 1.00 0.00 C ATOM 164 OG SER A 11 -2.025 3.144 8.870 1.00 0.00 O ATOM 0 H SER A 11 -0.135 5.557 6.518 1.00 0.00 H new ATOM 0 HA SER A 11 -2.628 5.536 7.780 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.465 3.530 6.928 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.198 3.726 8.123 1.00 0.00 H new ATOM 0 HG SER A 11 -1.804 2.193 8.790 1.00 0.00 H new ATOM 170 N SER A 12 -0.155 6.429 9.688 1.00 0.00 N ATOM 171 CA SER A 12 0.201 6.939 11.007 1.00 0.00 C ATOM 172 C SER A 12 -0.164 8.415 11.135 1.00 0.00 C ATOM 173 O SER A 12 -0.884 8.812 12.051 1.00 0.00 O ATOM 174 CB SER A 12 1.697 6.749 11.265 1.00 0.00 C ATOM 175 OG SER A 12 2.059 7.231 12.547 1.00 0.00 O ATOM 0 H SER A 12 0.575 6.535 8.984 1.00 0.00 H new ATOM 0 HA SER A 12 -0.363 6.376 11.751 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.952 5.692 11.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.270 7.273 10.501 1.00 0.00 H new ATOM 0 HG SER A 12 3.019 7.097 12.688 1.00 0.00 H new ATOM 181 N LYS A 13 0.338 9.225 10.208 1.00 0.00 N ATOM 182 CA LYS A 13 0.066 10.657 10.214 1.00 0.00 C ATOM 183 C LYS A 13 -1.436 10.925 10.244 1.00 0.00 C ATOM 184 O LYS A 13 -1.892 11.889 10.859 1.00 0.00 O ATOM 185 CB LYS A 13 0.688 11.321 8.983 1.00 0.00 C ATOM 186 CG LYS A 13 0.689 12.838 9.045 1.00 0.00 C ATOM 187 CD LYS A 13 1.904 13.424 8.347 1.00 0.00 C ATOM 188 CE LYS A 13 3.069 13.600 9.309 1.00 0.00 C ATOM 189 NZ LYS A 13 3.857 12.346 9.462 1.00 0.00 N ATOM 0 H LYS A 13 0.936 8.913 9.443 1.00 0.00 H new ATOM 0 HA LYS A 13 0.512 11.082 11.113 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.714 10.970 8.871 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.143 11.003 8.094 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.219 13.223 8.581 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.676 13.160 10.086 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.204 12.772 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.644 14.388 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.720 14.396 8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.692 13.913 10.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.790 12.569 9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.353 11.695 10.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.979 11.897 8.532 1.00 0.00 H new ATOM 203 N PHE A 14 -2.199 10.065 9.578 1.00 0.00 N ATOM 204 CA PHE A 14 -3.650 10.209 9.530 1.00 0.00 C ATOM 205 C PHE A 14 -4.338 8.876 9.810 1.00 0.00 C ATOM 206 O PHE A 14 -3.991 7.852 9.223 1.00 0.00 O ATOM 207 CB PHE A 14 -4.085 10.744 8.164 1.00 0.00 C ATOM 208 CG PHE A 14 -5.572 10.907 8.030 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.326 9.967 7.346 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.215 11.999 8.588 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.695 10.115 7.221 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.584 12.153 8.466 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.324 11.209 7.783 1.00 0.00 C ATOM 0 H PHE A 14 -1.837 9.261 9.064 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.946 10.919 10.302 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.605 11.707 7.990 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.730 10.066 7.388 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.839 9.109 6.906 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.641 12.739 9.125 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.272 9.376 6.685 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.073 13.010 8.904 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.393 11.326 7.688 1.00 0.00 H new TER 223 PHE A 14