USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 97 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 160:sc= -0.208 (180deg=-0.712) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.16 (180deg=-0.534) USER MOD Single : A 5 THR OG1 : rot -39:sc= 1.05 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.156 F(o=-0.78,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.765 0.048 -7.485 1.00 0.00 N ATOM 8 CA MET A 1 9.917 1.212 -7.255 1.00 0.00 C ATOM 9 C MET A 1 9.649 1.403 -5.765 1.00 0.00 C ATOM 10 O MET A 1 8.689 2.068 -5.376 1.00 0.00 O ATOM 11 CB MET A 1 8.596 1.064 -8.011 1.00 0.00 C ATOM 12 CG MET A 1 7.794 -0.161 -7.602 1.00 0.00 C ATOM 13 SD MET A 1 6.267 -0.340 -8.545 1.00 0.00 S ATOM 14 CE MET A 1 6.913 -0.539 -10.204 1.00 0.00 C ATOM 0 H1 MET A 1 10.769 -0.184 -8.499 1.00 0.00 H new ATOM 0 H2 MET A 1 11.735 0.258 -7.174 1.00 0.00 H new ATOM 0 H3 MET A 1 10.397 -0.762 -6.946 1.00 0.00 H new ATOM 0 HA MET A 1 10.441 2.093 -7.626 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.991 1.956 -7.846 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.803 1.012 -9.080 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.406 -1.053 -7.737 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.555 -0.096 -6.540 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.156 -1.004 -10.836 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.176 0.437 -10.612 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.801 -1.171 -10.175 1.00 0.00 H new ATOM 24 N ASP A 2 10.510 0.819 -4.937 1.00 0.00 N ATOM 25 CA ASP A 2 10.371 0.921 -3.488 1.00 0.00 C ATOM 26 C ASP A 2 11.741 0.937 -2.822 1.00 0.00 C ATOM 27 O ASP A 2 12.713 0.443 -3.391 1.00 0.00 O ATOM 28 CB ASP A 2 9.542 -0.244 -2.947 1.00 0.00 C ATOM 29 CG ASP A 2 8.135 -0.267 -3.512 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.908 -0.987 -4.507 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.261 0.434 -2.960 1.00 0.00 O ATOM 0 H ASP A 2 11.312 0.270 -5.245 1.00 0.00 H new ATOM 0 HA ASP A 2 9.857 1.854 -3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.041 -1.183 -3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.493 -0.177 -1.860 1.00 0.00 H new ATOM 36 N TRP A 3 11.806 1.502 -1.615 1.00 0.00 N ATOM 37 CA TRP A 3 13.060 1.586 -0.864 1.00 0.00 C ATOM 38 C TRP A 3 14.064 2.486 -1.566 1.00 0.00 C ATOM 39 O TRP A 3 14.298 3.627 -1.168 1.00 0.00 O ATOM 40 CB TRP A 3 13.683 0.192 -0.683 1.00 0.00 C ATOM 41 CG TRP A 3 15.149 0.233 -0.340 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.185 -0.338 -1.025 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.731 0.904 0.766 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.376 -0.071 -0.388 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.120 0.696 0.716 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.197 1.656 1.792 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.983 1.224 1.673 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.044 2.186 2.746 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.428 1.968 2.681 1.00 0.00 C ATOM 0 H TRP A 3 11.003 1.909 -1.136 1.00 0.00 H new ATOM 0 HA TRP A 3 12.822 2.009 0.112 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.148 -0.338 0.105 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.548 -0.380 -1.601 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.084 -0.914 -1.933 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.296 -0.392 -0.689 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.132 1.828 1.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.048 1.054 1.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.635 2.776 3.553 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.068 2.394 3.439 1.00 0.00 H new ATOM 60 N GLY A 4 14.644 1.940 -2.616 1.00 0.00 N ATOM 61 CA GLY A 4 15.647 2.628 -3.385 1.00 0.00 C ATOM 62 C GLY A 4 16.236 1.686 -4.414 1.00 0.00 C ATOM 63 O GLY A 4 16.755 2.103 -5.449 1.00 0.00 O ATOM 0 H GLY A 4 14.428 1.003 -2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.209 3.495 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.432 3.000 -2.727 1.00 0.00 H new ATOM 67 N THR A 5 16.139 0.398 -4.095 1.00 0.00 N ATOM 68 CA THR A 5 16.611 -0.679 -4.951 1.00 0.00 C ATOM 69 C THR A 5 16.062 -2.009 -4.437 1.00 0.00 C ATOM 70 O THR A 5 16.600 -3.079 -4.724 1.00 0.00 O ATOM 71 CB THR A 5 18.150 -0.737 -4.996 1.00 0.00 C ATOM 72 OG1 THR A 5 18.578 -1.787 -5.871 1.00 0.00 O ATOM 73 CG2 THR A 5 18.726 -0.962 -3.606 1.00 0.00 C ATOM 0 H THR A 5 15.724 0.072 -3.222 1.00 0.00 H new ATOM 0 HA THR A 5 16.255 -0.489 -5.964 1.00 0.00 H new ATOM 0 HB THR A 5 18.514 0.219 -5.372 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.991 -2.564 -5.761 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.814 -0.999 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.426 -0.144 -2.951 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.352 -1.904 -3.205 1.00 0.00 H new ATOM 81 N LEU A 6 14.969 -1.917 -3.677 1.00 0.00 N ATOM 82 CA LEU A 6 14.314 -3.083 -3.087 1.00 0.00 C ATOM 83 C LEU A 6 12.921 -3.260 -3.671 1.00 0.00 C ATOM 84 O LEU A 6 12.584 -2.661 -4.692 1.00 0.00 O ATOM 85 CB LEU A 6 14.198 -2.889 -1.574 1.00 0.00 C ATOM 86 CG LEU A 6 14.142 -4.164 -0.733 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.375 -4.259 0.152 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.880 -4.182 0.115 1.00 0.00 C ATOM 0 H LEU A 6 14.514 -1.032 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 6 14.910 -3.969 -3.308 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.048 -2.294 -1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.300 -2.305 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 6 14.122 -5.025 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.326 -5.171 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.269 -4.280 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.415 -3.395 0.815 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.854 -5.096 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.875 -3.318 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.005 -4.146 -0.534 1.00 0.00 H new ATOM 100 N GLN A 7 12.114 -4.088 -3.019 1.00 0.00 N ATOM 101 CA GLN A 7 10.756 -4.321 -3.457 1.00 0.00 C ATOM 102 C GLN A 7 9.842 -4.539 -2.257 1.00 0.00 C ATOM 103 O GLN A 7 8.899 -3.776 -2.047 1.00 0.00 O ATOM 104 CB GLN A 7 10.710 -5.515 -4.417 1.00 0.00 C ATOM 105 CG GLN A 7 9.416 -6.307 -4.363 1.00 0.00 C ATOM 106 CD GLN A 7 8.242 -5.559 -4.966 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.497 -4.849 -4.128 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 8.001 -5.628 -6.171 1.00 0.00 N flip ATOM 0 H GLN A 7 12.383 -4.607 -2.184 1.00 0.00 H new ATOM 0 HA GLN A 7 10.398 -3.442 -3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.860 -5.155 -5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.541 -6.182 -4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.550 -7.250 -4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.189 -6.553 -3.326 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.600 -6.186 -6.780 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.202 -5.127 -6.561 1.00 0.00 H new ATOM 117 N THR A 8 10.120 -5.576 -1.470 1.00 0.00 N ATOM 118 CA THR A 8 9.312 -5.855 -0.291 1.00 0.00 C ATOM 119 C THR A 8 9.389 -4.691 0.676 1.00 0.00 C ATOM 120 O THR A 8 10.247 -4.639 1.558 1.00 0.00 O ATOM 121 CB THR A 8 9.737 -7.160 0.412 1.00 0.00 C ATOM 122 OG1 THR A 8 9.101 -7.260 1.692 1.00 0.00 O ATOM 123 CG2 THR A 8 11.249 -7.224 0.582 1.00 0.00 C ATOM 0 H THR A 8 10.889 -6.228 -1.626 1.00 0.00 H new ATOM 0 HA THR A 8 8.282 -5.988 -0.623 1.00 0.00 H new ATOM 0 HB THR A 8 9.426 -7.997 -0.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.376 -8.093 2.130 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.520 -8.155 1.080 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.727 -7.184 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.584 -6.379 1.184 1.00 0.00 H new ATOM 131 N ILE A 9 8.469 -3.760 0.494 1.00 0.00 N ATOM 132 CA ILE A 9 8.421 -2.557 1.293 1.00 0.00 C ATOM 133 C ILE A 9 7.014 -1.984 1.331 1.00 0.00 C ATOM 134 O ILE A 9 6.550 -1.497 2.363 1.00 0.00 O ATOM 135 CB ILE A 9 9.400 -1.533 0.692 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.768 -1.638 1.369 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.856 -0.113 0.769 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.755 -1.273 2.840 1.00 0.00 C ATOM 0 H ILE A 9 7.736 -3.820 -0.213 1.00 0.00 H new ATOM 0 HA ILE A 9 8.707 -2.791 2.318 1.00 0.00 H new ATOM 0 HB ILE A 9 9.519 -1.771 -0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.139 -2.657 1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.471 -0.987 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.578 0.578 0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.918 -0.052 0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.681 0.154 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.761 -1.372 3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.416 -0.244 2.956 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.079 -1.940 3.374 1.00 0.00 H new ATOM 150 N LEU A 10 6.347 -2.051 0.194 1.00 0.00 N ATOM 151 CA LEU A 10 4.993 -1.542 0.066 1.00 0.00 C ATOM 152 C LEU A 10 4.356 -2.054 -1.223 1.00 0.00 C ATOM 153 O LEU A 10 4.914 -1.893 -2.309 1.00 0.00 O ATOM 154 CB LEU A 10 5.024 -0.005 0.104 1.00 0.00 C ATOM 155 CG LEU A 10 3.735 0.726 -0.302 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.592 0.766 -1.816 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.515 0.086 0.346 1.00 0.00 C ATOM 0 H LEU A 10 6.725 -2.457 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 10 4.385 -1.898 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.285 0.304 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.827 0.334 -0.550 1.00 0.00 H new ATOM 0 HG LEU A 10 3.802 1.753 0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.673 1.288 -2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.444 1.290 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.556 -0.252 -2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.617 0.624 0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.439 -0.955 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.614 0.130 1.431 1.00 0.00 H new ATOM 169 N GLY A 11 3.189 -2.679 -1.094 1.00 0.00 N ATOM 170 CA GLY A 11 2.498 -3.208 -2.256 1.00 0.00 C ATOM 171 C GLY A 11 1.000 -2.985 -2.191 1.00 0.00 C ATOM 172 O GLY A 11 0.219 -3.918 -2.375 1.00 0.00 O ATOM 0 H GLY A 11 2.710 -2.828 -0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.894 -2.737 -3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.700 -4.276 -2.340 1.00 0.00 H new ATOM 176 N ARG A 12 0.601 -1.744 -1.927 1.00 0.00 N ATOM 177 CA ARG A 12 -0.815 -1.394 -1.838 1.00 0.00 C ATOM 178 C ARG A 12 -1.522 -2.241 -0.785 1.00 0.00 C ATOM 179 O ARG A 12 -2.726 -2.483 -0.875 1.00 0.00 O ATOM 180 CB ARG A 12 -1.492 -1.576 -3.198 1.00 0.00 C ATOM 181 CG ARG A 12 -0.878 -0.732 -4.301 1.00 0.00 C ATOM 182 CD ARG A 12 -1.589 -0.943 -5.628 1.00 0.00 C ATOM 183 NE ARG A 12 -2.999 -0.565 -5.559 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.825 -0.612 -6.599 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.386 -1.019 -7.784 1.00 0.00 N ATOM 186 NH2 ARG A 12 -5.094 -0.252 -6.457 1.00 0.00 N ATOM 0 H ARG A 12 1.238 -0.963 -1.771 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.887 -0.348 -1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.438 -2.627 -3.483 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.549 -1.325 -3.105 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.927 0.321 -4.024 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.177 -0.984 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.094 -0.357 -6.402 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.508 -1.990 -5.920 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.370 -0.248 -4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.411 -1.297 -7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.023 -1.054 -8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.437 0.061 -5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.727 -0.289 -7.256 1.00 0.00 H new