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 -166:sc= 0 (180deg=-0.0143) USER MOD Single : A 1 MET N :NH3+ 165:sc= -0.0542 (180deg=-0.352) USER MOD Single : A 3 ASN : amide:sc= 1.06 K(o=1.1,f=-0.016) USER MOD Single : A 4 THR OG1 : rot -59:sc= 0.866 USER MOD Single : A 5 SER OG : rot 180:sc= -0.166 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 -82:sc= -0.0835 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.229 -0.086 0.280 1.00 0.00 N ATOM 2 CA MET A 1 2.055 0.179 -0.892 1.00 0.00 C ATOM 3 C MET A 1 3.213 -0.811 -0.976 1.00 0.00 C ATOM 4 O MET A 1 4.259 -0.508 -1.549 1.00 0.00 O ATOM 5 CB MET A 1 2.595 1.610 -0.849 1.00 0.00 C ATOM 6 CG MET A 1 2.246 2.428 -2.082 1.00 0.00 C ATOM 7 SD MET A 1 3.646 2.631 -3.200 1.00 0.00 S ATOM 8 CE MET A 1 3.544 4.383 -3.555 1.00 0.00 C ATOM 0 H1 MET A 1 0.612 0.731 0.462 1.00 0.00 H new ATOM 0 H2 MET A 1 0.645 -0.930 0.110 1.00 0.00 H new ATOM 0 H3 MET A 1 1.840 -0.249 1.106 1.00 0.00 H new ATOM 0 HA MET A 1 1.432 0.060 -1.779 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.200 2.112 0.034 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.679 1.578 -0.739 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.428 1.944 -2.615 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.888 3.410 -1.772 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.174 4.618 -4.413 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.511 4.649 -3.780 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.884 4.950 -2.689 1.00 0.00 H new ATOM 18 N GLU A 2 3.017 -1.993 -0.401 1.00 0.00 N ATOM 19 CA GLU A 2 4.047 -3.026 -0.411 1.00 0.00 C ATOM 20 C GLU A 2 5.372 -2.478 0.110 1.00 0.00 C ATOM 21 O GLU A 2 6.443 -2.878 -0.346 1.00 0.00 O ATOM 22 CB GLU A 2 4.231 -3.580 -1.825 1.00 0.00 C ATOM 23 CG GLU A 2 2.939 -4.060 -2.464 1.00 0.00 C ATOM 24 CD GLU A 2 2.311 -5.217 -1.712 1.00 0.00 C ATOM 25 OE1 GLU A 2 2.394 -6.361 -2.205 1.00 0.00 O ATOM 26 OE2 GLU A 2 1.736 -4.978 -0.629 1.00 0.00 O ATOM 0 H GLU A 2 2.156 -2.259 0.077 1.00 0.00 H new ATOM 0 HA GLU A 2 3.724 -3.832 0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.672 -2.807 -2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.940 -4.408 -1.792 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.231 -3.233 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.138 -4.364 -3.492 1.00 0.00 H new ATOM 33 N ASN A 3 5.291 -1.560 1.067 1.00 0.00 N ATOM 34 CA ASN A 3 6.484 -0.956 1.650 1.00 0.00 C ATOM 35 C ASN A 3 6.271 -0.649 3.129 1.00 0.00 C ATOM 36 O ASN A 3 5.197 -0.896 3.678 1.00 0.00 O ATOM 37 CB ASN A 3 6.849 0.327 0.899 1.00 0.00 C ATOM 38 CG ASN A 3 7.652 0.052 -0.358 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.869 -0.125 -0.305 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.971 0.015 -1.498 1.00 0.00 N ATOM 0 H ASN A 3 4.412 -1.218 1.456 1.00 0.00 H new ATOM 0 HA ASN A 3 7.304 -1.669 1.560 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.937 0.862 0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.422 0.980 1.557 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.457 -0.166 -2.377 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.962 0.167 -1.495 1.00 0.00 H new ATOM 47 N THR A 4 7.303 -0.109 3.770 1.00 0.00 N ATOM 48 CA THR A 4 7.231 0.230 5.186 1.00 0.00 C ATOM 49 C THR A 4 7.724 1.651 5.436 1.00 0.00 C ATOM 50 O THR A 4 8.488 1.897 6.370 1.00 0.00 O ATOM 51 CB THR A 4 8.058 -0.747 6.041 1.00 0.00 C ATOM 52 OG1 THR A 4 7.932 -0.412 7.428 1.00 0.00 O ATOM 53 CG2 THR A 4 9.524 -0.712 5.637 1.00 0.00 C ATOM 0 H THR A 4 8.199 0.103 3.331 1.00 0.00 H new ATOM 0 HA THR A 4 6.183 0.155 5.476 1.00 0.00 H new ATOM 0 HB THR A 4 7.676 -1.754 5.875 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.243 0.506 7.572 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.088 -1.410 6.255 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.619 -0.996 4.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.916 0.295 5.777 1.00 0.00 H new ATOM 61 N SER A 5 7.283 2.582 4.597 1.00 0.00 N ATOM 62 CA SER A 5 7.684 3.979 4.726 1.00 0.00 C ATOM 63 C SER A 5 6.574 4.908 4.244 1.00 0.00 C ATOM 64 O SER A 5 6.228 5.880 4.916 1.00 0.00 O ATOM 65 CB SER A 5 8.965 4.240 3.931 1.00 0.00 C ATOM 66 OG SER A 5 8.720 4.182 2.537 1.00 0.00 O ATOM 0 H SER A 5 6.648 2.395 3.821 1.00 0.00 H new ATOM 0 HA SER A 5 7.872 4.182 5.780 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.366 5.219 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.721 3.503 4.202 1.00 0.00 H new ATOM 0 HG SER A 5 9.553 4.354 2.051 1.00 0.00 H new ATOM 72 N ILE A 6 6.021 4.603 3.075 1.00 0.00 N ATOM 73 CA ILE A 6 4.951 5.410 2.503 1.00 0.00 C ATOM 74 C ILE A 6 3.596 5.018 3.083 1.00 0.00 C ATOM 75 O ILE A 6 2.763 5.875 3.378 1.00 0.00 O ATOM 76 CB ILE A 6 4.899 5.271 0.970 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.295 5.458 0.371 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.925 6.279 0.379 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.908 6.807 0.676 1.00 0.00 C ATOM 0 H ILE A 6 6.296 3.803 2.506 1.00 0.00 H new ATOM 0 HA ILE A 6 5.167 6.447 2.759 1.00 0.00 H new ATOM 0 HB ILE A 6 4.549 4.269 0.723 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.952 4.675 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.238 5.330 -0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.900 6.168 -0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.929 6.104 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.248 7.289 0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.896 6.869 0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.272 7.595 0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.998 6.930 1.755 1.00 0.00 H new ATOM 91 N THR A 7 3.383 3.716 3.247 1.00 0.00 N ATOM 92 CA THR A 7 2.131 3.209 3.793 1.00 0.00 C ATOM 93 C THR A 7 2.065 3.416 5.302 1.00 0.00 C ATOM 94 O THR A 7 0.981 3.515 5.877 1.00 0.00 O ATOM 95 CB THR A 7 1.948 1.711 3.483 1.00 0.00 C ATOM 96 OG1 THR A 7 0.625 1.295 3.839 1.00 0.00 O ATOM 97 CG2 THR A 7 2.969 0.874 4.239 1.00 0.00 C ATOM 0 H THR A 7 4.062 2.993 3.009 1.00 0.00 H new ATOM 0 HA THR A 7 1.328 3.772 3.317 1.00 0.00 H new ATOM 0 HB THR A 7 2.099 1.562 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.516 0.342 3.637 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.821 -0.180 4.005 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.975 1.173 3.944 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.844 1.028 5.311 1.00 0.00 H new ATOM 105 N ILE A 8 3.231 3.481 5.937 1.00 0.00 N ATOM 106 CA ILE A 8 3.304 3.678 7.379 1.00 0.00 C ATOM 107 C ILE A 8 3.201 5.156 7.737 1.00 0.00 C ATOM 108 O ILE A 8 2.608 5.518 8.753 1.00 0.00 O ATOM 109 CB ILE A 8 4.614 3.111 7.958 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.821 3.805 7.324 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.684 1.607 7.737 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.401 4.910 8.179 1.00 0.00 C ATOM 0 H ILE A 8 4.137 3.400 5.475 1.00 0.00 H new ATOM 0 HA ILE A 8 2.461 3.142 7.815 1.00 0.00 H new ATOM 0 HB ILE A 8 4.632 3.302 9.031 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.595 3.063 7.129 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.527 4.219 6.360 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.615 1.221 8.152 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.840 1.127 8.232 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.647 1.394 6.669 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.253 5.357 7.667 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.641 5.672 8.353 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.727 4.498 9.134 1.00 0.00 H new ATOM 124 N GLU A 9 3.781 6.006 6.895 1.00 0.00 N ATOM 125 CA GLU A 9 3.752 7.446 7.124 1.00 0.00 C ATOM 126 C GLU A 9 2.366 8.015 6.838 1.00 0.00 C ATOM 127 O GLU A 9 1.948 8.999 7.448 1.00 0.00 O ATOM 128 CB GLU A 9 4.793 8.144 6.246 1.00 0.00 C ATOM 129 CG GLU A 9 4.407 8.211 4.779 1.00 0.00 C ATOM 130 CD GLU A 9 5.418 8.970 3.942 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.997 9.721 3.038 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.632 8.814 4.193 1.00 0.00 O ATOM 0 H GLU A 9 4.276 5.723 6.049 1.00 0.00 H new ATOM 0 HA GLU A 9 3.990 7.627 8.172 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.949 9.156 6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.744 7.620 6.339 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.304 7.199 4.388 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.432 8.689 4.686 1.00 0.00 H new ATOM 139 N PHE A 10 1.657 7.389 5.904 1.00 0.00 N ATOM 140 CA PHE A 10 0.318 7.833 5.535 1.00 0.00 C ATOM 141 C PHE A 10 -0.729 7.250 6.480 1.00 0.00 C ATOM 142 O PHE A 10 -1.745 7.882 6.764 1.00 0.00 O ATOM 143 CB PHE A 10 0.002 7.428 4.093 1.00 0.00 C ATOM 144 CG PHE A 10 -1.246 8.064 3.551 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.429 7.347 3.480 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.236 9.378 3.114 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.579 7.929 2.980 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.383 9.966 2.615 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.556 9.241 2.549 1.00 0.00 C ATOM 0 H PHE A 10 1.988 6.573 5.389 1.00 0.00 H new ATOM 0 HA PHE A 10 0.289 8.920 5.615 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.844 7.698 3.456 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.101 6.344 4.043 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.453 6.322 3.819 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.321 9.950 3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.494 7.358 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.362 10.992 2.277 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.454 9.699 2.161 1.00 0.00 H new ATOM 159 N SER A 11 -0.471 6.038 6.962 1.00 0.00 N ATOM 160 CA SER A 11 -1.392 5.366 7.872 1.00 0.00 C ATOM 161 C SER A 11 -1.225 5.887 9.296 1.00 0.00 C ATOM 162 O SER A 11 -2.176 5.902 10.079 1.00 0.00 O ATOM 163 CB SER A 11 -1.162 3.854 7.839 1.00 0.00 C ATOM 164 OG SER A 11 -1.833 3.213 8.910 1.00 0.00 O ATOM 0 H SER A 11 0.367 5.502 6.738 1.00 0.00 H new ATOM 0 HA SER A 11 -2.409 5.579 7.543 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.515 3.450 6.890 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.094 3.644 7.897 1.00 0.00 H new ATOM 0 HG SER A 11 -1.672 2.247 8.866 1.00 0.00 H new ATOM 170 N SER A 12 -0.010 6.313 9.625 1.00 0.00 N ATOM 171 CA SER A 12 0.284 6.831 10.956 1.00 0.00 C ATOM 172 C SER A 12 -0.193 8.273 11.096 1.00 0.00 C ATOM 173 O SER A 12 -0.868 8.626 12.063 1.00 0.00 O ATOM 174 CB SER A 12 1.785 6.749 11.239 1.00 0.00 C ATOM 175 OG SER A 12 2.501 7.700 10.471 1.00 0.00 O ATOM 0 H SER A 12 0.787 6.310 8.988 1.00 0.00 H new ATOM 0 HA SER A 12 -0.249 6.218 11.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.968 6.921 12.300 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.147 5.746 11.012 1.00 0.00 H new ATOM 0 HG SER A 12 2.647 7.348 9.568 1.00 0.00 H new ATOM 181 N LYS A 13 0.163 9.104 10.122 1.00 0.00 N ATOM 182 CA LYS A 13 -0.228 10.509 10.132 1.00 0.00 C ATOM 183 C LYS A 13 -1.744 10.652 10.049 1.00 0.00 C ATOM 184 O LYS A 13 -2.353 11.381 10.833 1.00 0.00 O ATOM 185 CB LYS A 13 0.430 11.251 8.967 1.00 0.00 C ATOM 186 CG LYS A 13 1.911 11.519 9.174 1.00 0.00 C ATOM 187 CD LYS A 13 2.146 12.859 9.851 1.00 0.00 C ATOM 188 CE LYS A 13 2.051 14.008 8.860 1.00 0.00 C ATOM 189 NZ LYS A 13 1.814 15.311 9.542 1.00 0.00 N ATOM 0 H LYS A 13 0.722 8.828 9.315 1.00 0.00 H new ATOM 0 HA LYS A 13 0.110 10.948 11.071 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.299 10.668 8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.084 12.200 8.815 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.344 10.723 9.780 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.423 11.502 8.212 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.413 13.000 10.645 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.129 12.863 10.321 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.972 14.064 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.242 13.814 8.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.755 16.069 8.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.922 15.267 10.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.599 15.509 10.195 1.00 0.00 H new ATOM 203 N PHE A 14 -2.349 9.952 9.095 1.00 0.00 N ATOM 204 CA PHE A 14 -3.794 10.001 8.910 1.00 0.00 C ATOM 205 C PHE A 14 -4.404 8.606 9.015 1.00 0.00 C ATOM 206 O PHE A 14 -4.517 7.892 8.019 1.00 0.00 O ATOM 207 CB PHE A 14 -4.135 10.618 7.552 1.00 0.00 C ATOM 208 CG PHE A 14 -5.523 11.189 7.485 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.573 10.435 6.986 1.00 0.00 C ATOM 210 CD2 PHE A 14 -5.778 12.479 7.921 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.851 10.958 6.922 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.054 13.007 7.860 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.092 12.245 7.361 1.00 0.00 C ATOM 0 H PHE A 14 -1.860 9.344 8.438 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.215 10.623 9.700 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.415 11.406 7.329 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.026 9.858 6.779 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.391 9.427 6.643 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.970 13.079 8.313 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.660 10.361 6.529 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.239 14.014 8.202 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.090 12.655 7.314 1.00 0.00 H new TER 223 PHE A 14