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+ 161:sc= -0.0147 (180deg=-0.74) USER MOD Single : A 3 ASN : amide:sc= 0.625 K(o=0.62,f=0) USER MOD Single : A 4 THR OG1 : rot -55:sc= 0.915 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 1.383 -0.029 0.044 1.00 0.00 N ATOM 2 CA MET A 1 2.149 -0.018 -1.197 1.00 0.00 C ATOM 3 C MET A 1 3.269 -1.053 -1.153 1.00 0.00 C ATOM 4 O MET A 1 4.315 -0.874 -1.775 1.00 0.00 O ATOM 5 CB MET A 1 2.734 1.373 -1.448 1.00 0.00 C ATOM 6 CG MET A 1 1.700 2.396 -1.889 1.00 0.00 C ATOM 7 SD MET A 1 2.431 3.777 -2.789 1.00 0.00 S ATOM 8 CE MET A 1 1.740 3.520 -4.422 1.00 0.00 C ATOM 0 H1 MET A 1 0.855 0.862 0.134 1.00 0.00 H new ATOM 0 H2 MET A 1 0.716 -0.827 0.033 1.00 0.00 H new ATOM 0 H3 MET A 1 2.031 -0.130 0.851 1.00 0.00 H new ATOM 0 HA MET A 1 1.474 -0.273 -2.014 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.216 1.725 -0.536 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.509 1.300 -2.211 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.958 1.908 -2.520 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.174 2.776 -1.013 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.100 4.297 -5.096 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.047 2.544 -4.797 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.652 3.562 -4.368 1.00 0.00 H new ATOM 18 N GLU A 2 3.041 -2.135 -0.415 1.00 0.00 N ATOM 19 CA GLU A 2 4.032 -3.197 -0.291 1.00 0.00 C ATOM 20 C GLU A 2 5.356 -2.648 0.233 1.00 0.00 C ATOM 21 O GLU A 2 6.428 -3.089 -0.176 1.00 0.00 O ATOM 22 CB GLU A 2 4.251 -3.882 -1.642 1.00 0.00 C ATOM 23 CG GLU A 2 2.959 -4.246 -2.356 1.00 0.00 C ATOM 24 CD GLU A 2 2.408 -3.102 -3.185 1.00 0.00 C ATOM 25 OE1 GLU A 2 1.221 -2.759 -3.006 1.00 0.00 O ATOM 26 OE2 GLU A 2 3.164 -2.551 -4.012 1.00 0.00 O ATOM 0 H GLU A 2 2.179 -2.299 0.106 1.00 0.00 H new ATOM 0 HA GLU A 2 3.654 -3.929 0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.838 -3.224 -2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.840 -4.787 -1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.135 -5.106 -3.002 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.214 -4.548 -1.620 1.00 0.00 H new ATOM 33 N ASN A 3 5.270 -1.681 1.141 1.00 0.00 N ATOM 34 CA ASN A 3 6.460 -1.070 1.721 1.00 0.00 C ATOM 35 C ASN A 3 6.252 -0.773 3.203 1.00 0.00 C ATOM 36 O ASN A 3 5.188 -1.045 3.759 1.00 0.00 O ATOM 37 CB ASN A 3 6.812 0.219 0.976 1.00 0.00 C ATOM 38 CG ASN A 3 7.711 -0.031 -0.220 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.914 0.224 -0.170 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.128 -0.534 -1.303 1.00 0.00 N ATOM 0 H ASN A 3 4.389 -1.304 1.491 1.00 0.00 H new ATOM 0 HA ASN A 3 7.285 -1.776 1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.895 0.705 0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.306 0.908 1.661 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.682 -0.724 -2.138 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.127 -0.730 -1.299 1.00 0.00 H new ATOM 47 N THR A 4 7.277 -0.212 3.838 1.00 0.00 N ATOM 48 CA THR A 4 7.207 0.122 5.255 1.00 0.00 C ATOM 49 C THR A 4 7.772 1.513 5.521 1.00 0.00 C ATOM 50 O THR A 4 8.537 1.713 6.464 1.00 0.00 O ATOM 51 CB THR A 4 7.974 -0.903 6.112 1.00 0.00 C ATOM 52 OG1 THR A 4 7.851 -0.571 7.500 1.00 0.00 O ATOM 53 CG2 THR A 4 9.444 -0.942 5.723 1.00 0.00 C ATOM 0 H THR A 4 8.165 0.020 3.393 1.00 0.00 H new ATOM 0 HA THR A 4 6.153 0.102 5.533 1.00 0.00 H new ATOM 0 HB THR A 4 7.542 -1.888 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.148 0.352 7.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.965 -1.673 6.342 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.535 -1.224 4.674 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.887 0.043 5.874 1.00 0.00 H new ATOM 61 N SER A 5 7.390 2.471 4.683 1.00 0.00 N ATOM 62 CA SER A 5 7.862 3.844 4.826 1.00 0.00 C ATOM 63 C SER A 5 6.797 4.835 4.365 1.00 0.00 C ATOM 64 O SER A 5 6.422 5.747 5.102 1.00 0.00 O ATOM 65 CB SER A 5 9.148 4.050 4.023 1.00 0.00 C ATOM 66 OG SER A 5 9.245 5.382 3.549 1.00 0.00 O ATOM 0 H SER A 5 6.755 2.322 3.898 1.00 0.00 H new ATOM 0 HA SER A 5 8.068 4.023 5.881 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.011 3.819 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.169 3.358 3.181 1.00 0.00 H new ATOM 0 HG SER A 5 10.076 5.489 3.040 1.00 0.00 H new ATOM 72 N ILE A 6 6.315 4.648 3.141 1.00 0.00 N ATOM 73 CA ILE A 6 5.293 5.524 2.582 1.00 0.00 C ATOM 74 C ILE A 6 3.902 5.126 3.065 1.00 0.00 C ATOM 75 O ILE A 6 3.130 5.964 3.531 1.00 0.00 O ATOM 76 CB ILE A 6 5.314 5.503 1.042 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.742 5.701 0.528 1.00 0.00 C ATOM 78 CG2 ILE A 6 4.391 6.576 0.485 1.00 0.00 C ATOM 79 CD1 ILE A 6 7.367 7.006 0.969 1.00 0.00 C ATOM 0 H ILE A 6 6.616 3.898 2.518 1.00 0.00 H new ATOM 0 HA ILE A 6 5.520 6.533 2.927 1.00 0.00 H new ATOM 0 HB ILE A 6 4.956 4.532 0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.362 4.875 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.737 5.660 -0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.417 6.548 -0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.373 6.394 0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.721 7.555 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.378 7.079 0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.769 7.839 0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.405 7.042 2.058 1.00 0.00 H new ATOM 91 N THR A 7 3.589 3.838 2.952 1.00 0.00 N ATOM 92 CA THR A 7 2.292 3.327 3.378 1.00 0.00 C ATOM 93 C THR A 7 2.083 3.537 4.873 1.00 0.00 C ATOM 94 O THR A 7 0.957 3.740 5.329 1.00 0.00 O ATOM 95 CB THR A 7 2.146 1.828 3.056 1.00 0.00 C ATOM 96 OG1 THR A 7 0.811 1.394 3.340 1.00 0.00 O ATOM 97 CG2 THR A 7 3.136 1.002 3.863 1.00 0.00 C ATOM 0 H THR A 7 4.216 3.131 2.569 1.00 0.00 H new ATOM 0 HA THR A 7 1.535 3.885 2.826 1.00 0.00 H new ATOM 0 HB THR A 7 2.357 1.684 1.996 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.726 0.440 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.014 -0.053 3.619 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.152 1.315 3.623 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.952 1.152 4.927 1.00 0.00 H new ATOM 105 N ILE A 8 3.173 3.486 5.632 1.00 0.00 N ATOM 106 CA ILE A 8 3.107 3.672 7.076 1.00 0.00 C ATOM 107 C ILE A 8 3.084 5.153 7.439 1.00 0.00 C ATOM 108 O ILE A 8 2.450 5.553 8.414 1.00 0.00 O ATOM 109 CB ILE A 8 4.298 3.000 7.785 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.615 3.622 7.317 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.292 1.501 7.524 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.126 4.714 8.232 1.00 0.00 C ATOM 0 H ILE A 8 4.112 3.317 5.271 1.00 0.00 H new ATOM 0 HA ILE A 8 2.182 3.203 7.413 1.00 0.00 H new ATOM 0 HB ILE A 8 4.202 3.163 8.858 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.370 2.840 7.241 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.479 4.032 6.316 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.139 1.040 8.031 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.365 1.070 7.901 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.368 1.318 6.452 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.063 5.109 7.839 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.389 5.515 8.289 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.295 4.305 9.228 1.00 0.00 H new ATOM 124 N GLU A 9 3.779 5.962 6.645 1.00 0.00 N ATOM 125 CA GLU A 9 3.837 7.400 6.883 1.00 0.00 C ATOM 126 C GLU A 9 2.448 8.024 6.787 1.00 0.00 C ATOM 127 O GLU A 9 2.126 8.965 7.513 1.00 0.00 O ATOM 128 CB GLU A 9 4.778 8.068 5.878 1.00 0.00 C ATOM 129 CG GLU A 9 6.174 8.318 6.425 1.00 0.00 C ATOM 130 CD GLU A 9 6.190 9.357 7.529 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.275 10.561 7.210 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.117 8.965 8.713 1.00 0.00 O ATOM 0 H GLU A 9 4.309 5.647 5.833 1.00 0.00 H new ATOM 0 HA GLU A 9 4.220 7.560 7.891 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.852 7.441 4.990 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.345 9.017 5.563 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.584 7.383 6.806 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.825 8.645 5.614 1.00 0.00 H new ATOM 139 N PHE A 10 1.628 7.493 5.885 1.00 0.00 N ATOM 140 CA PHE A 10 0.274 7.998 5.692 1.00 0.00 C ATOM 141 C PHE A 10 -0.681 7.401 6.721 1.00 0.00 C ATOM 142 O PHE A 10 -1.477 8.114 7.332 1.00 0.00 O ATOM 143 CB PHE A 10 -0.216 7.677 4.278 1.00 0.00 C ATOM 144 CG PHE A 10 -1.459 8.426 3.890 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.683 8.103 4.454 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.403 9.452 2.961 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.828 8.791 4.099 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.545 10.144 2.603 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.759 9.812 3.171 1.00 0.00 C ATOM 0 H PHE A 10 1.878 6.713 5.277 1.00 0.00 H new ATOM 0 HA PHE A 10 0.294 9.080 5.826 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.576 7.910 3.566 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.408 6.607 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.743 7.305 5.179 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.457 9.714 2.511 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.776 8.531 4.547 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.488 10.944 1.880 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.653 10.349 2.890 1.00 0.00 H new ATOM 159 N SER A 11 -0.595 6.088 6.908 1.00 0.00 N ATOM 160 CA SER A 11 -1.454 5.393 7.860 1.00 0.00 C ATOM 161 C SER A 11 -1.299 5.979 9.260 1.00 0.00 C ATOM 162 O SER A 11 -2.248 6.002 10.043 1.00 0.00 O ATOM 163 CB SER A 11 -1.123 3.899 7.881 1.00 0.00 C ATOM 164 OG SER A 11 -2.183 3.150 8.450 1.00 0.00 O ATOM 0 H SER A 11 0.061 5.484 6.413 1.00 0.00 H new ATOM 0 HA SER A 11 -2.488 5.525 7.542 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.932 3.551 6.866 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.209 3.734 8.452 1.00 0.00 H new ATOM 0 HG SER A 11 -1.948 2.199 8.451 1.00 0.00 H new ATOM 170 N SER A 12 -0.095 6.453 9.566 1.00 0.00 N ATOM 171 CA SER A 12 0.186 7.036 10.873 1.00 0.00 C ATOM 172 C SER A 12 -0.277 8.489 10.930 1.00 0.00 C ATOM 173 O SER A 12 -0.872 8.925 11.916 1.00 0.00 O ATOM 174 CB SER A 12 1.683 6.954 11.180 1.00 0.00 C ATOM 175 OG SER A 12 1.973 7.500 12.455 1.00 0.00 O ATOM 0 H SER A 12 0.700 6.445 8.927 1.00 0.00 H new ATOM 0 HA SER A 12 -0.364 6.467 11.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.008 5.914 11.144 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.244 7.491 10.415 1.00 0.00 H new ATOM 0 HG SER A 12 2.935 7.434 12.628 1.00 0.00 H new ATOM 181 N LYS A 13 -0.001 9.234 9.865 1.00 0.00 N ATOM 182 CA LYS A 13 -0.390 10.637 9.791 1.00 0.00 C ATOM 183 C LYS A 13 -1.885 10.802 10.041 1.00 0.00 C ATOM 184 O LYS A 13 -2.320 11.785 10.641 1.00 0.00 O ATOM 185 CB LYS A 13 -0.024 11.218 8.424 1.00 0.00 C ATOM 186 CG LYS A 13 0.032 12.735 8.402 1.00 0.00 C ATOM 187 CD LYS A 13 -0.508 13.295 7.097 1.00 0.00 C ATOM 188 CE LYS A 13 0.614 13.622 6.123 1.00 0.00 C ATOM 189 NZ LYS A 13 0.165 14.551 5.050 1.00 0.00 N ATOM 0 H LYS A 13 0.491 8.889 9.041 1.00 0.00 H new ATOM 0 HA LYS A 13 0.152 11.179 10.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.945 10.823 8.118 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.753 10.879 7.688 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.546 13.133 9.236 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.062 13.064 8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.186 12.572 6.643 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.089 14.195 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.447 14.070 6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.985 12.701 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.959 14.749 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.613 14.114 4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.165 15.440 5.476 1.00 0.00 H new ATOM 203 N PHE A 14 -2.668 9.833 9.579 1.00 0.00 N ATOM 204 CA PHE A 14 -4.115 9.870 9.753 1.00 0.00 C ATOM 205 C PHE A 14 -4.602 8.646 10.523 1.00 0.00 C ATOM 206 O PHE A 14 -5.108 8.764 11.639 1.00 0.00 O ATOM 207 CB PHE A 14 -4.812 9.941 8.393 1.00 0.00 C ATOM 208 CG PHE A 14 -6.275 10.271 8.485 1.00 0.00 C ATOM 209 CD1 PHE A 14 -7.213 9.519 7.797 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.711 11.334 9.259 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.560 9.820 7.880 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.056 11.640 9.346 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.981 10.883 8.655 1.00 0.00 C ATOM 0 H PHE A 14 -2.324 9.012 9.081 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.364 10.762 10.328 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.316 10.692 7.779 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.695 8.985 7.883 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.888 8.688 7.189 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.992 11.930 9.801 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.282 9.225 7.340 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.383 12.471 9.954 1.00 0.00 H new ATOM 0 HZ PHE A 14 -10.032 11.122 8.720 1.00 0.00 H new TER 223 PHE A 14