USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 80 hydrogens (43 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 NoAdj-H: A 0 QUAHC72 : A 0 QUA C7 : A 1 ILE N :(H bumps) USER MOD NoAdj-H: A 1 ILE H1 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 1 ILE H2 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 6 BB9 HN2 : A 6 BB9 N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 9 BB9 HN2 : A 9 BB9 N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 BB9 C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 BB9 C :(H bumps) USER MOD NoAdj-H: A 11 BB9 HN2 : A 11 BB9 N : A 10 TS9 C :(H bumps) USER MOD NoAdj-H: A 13 BB9 HN2 : A 13 BB9 N : A 12 THR C :(H bumps) USER MOD NoAdj-H: A 15 BB9 HN2 : A 15 BB9 N : A 14 MH6 C :(H bumps) USER MOD NoAdj-H: A 16 DHA H : A 16 DHA N : A 15 BB9 C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot 80:sc= -0.714! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.613 USER MOD Set 1.3: A 10 TS9 OG3 : rot -173:sc= 0.0611 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.0292 (180deg=-0.0292) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0955 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.284 -1.115 -0.349 1.00 1.00 O HETATM 2 C11 QUA A 0 0.137 -1.186 0.091 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.035 -1.605 -0.740 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.269 -1.651 -0.171 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.789 -1.931 -2.067 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.290 -2.041 -0.980 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.856 -2.328 -2.874 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.665 -2.086 -0.321 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.141 -2.384 -2.315 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.293 -0.803 -0.396 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.589 -3.145 -0.982 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.608 -2.690 -4.339 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.410 -2.074 -4.825 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.325 -2.793 -3.088 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.492 -4.200 -4.491 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.435 -3.137 -2.508 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.627 -2.943 -0.717 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.661 -4.564 -3.887 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.416 -4.671 -4.157 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.316 -4.448 -5.538 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.513 -2.366 0.721 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.284 -3.429 -3.125 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.269 -2.808 -4.176 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.222 -1.878 -2.472 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.682 -0.681 -1.287 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.272 -2.322 -5.763 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.453 -2.324 -4.923 1.00 1.00 H new ATOM 28 N ILE A 1 -5.268 -4.531 -0.527 1.00 1.00 N ATOM 29 CA ILE A 1 -5.666 -4.791 0.888 1.00 1.00 C ATOM 30 C ILE A 1 -4.457 -5.177 1.739 1.00 1.00 C ATOM 31 O ILE A 1 -4.434 -4.943 2.948 1.00 1.00 O ATOM 32 CB ILE A 1 -6.727 -5.909 0.977 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.331 -7.097 0.094 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.094 -5.370 0.576 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.114 -8.360 0.384 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.108 -4.271 -1.082 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.094 -3.865 1.273 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.782 -6.257 2.008 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.473 -6.824 -0.952 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.269 -7.300 0.229 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.834 -6.168 0.643 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.375 -4.557 1.246 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.053 -4.999 -0.448 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.778 -9.157 -0.280 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.952 -8.658 1.420 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.176 -8.175 0.221 1.00 1.00 H new ATOM 47 N ALA A 2 -3.457 -5.771 1.094 1.00 1.00 N ATOM 48 CA ALA A 2 -2.228 -6.171 1.772 1.00 1.00 C ATOM 49 C ALA A 2 -1.067 -6.251 0.788 1.00 1.00 C ATOM 50 O ALA A 2 -1.037 -7.131 -0.072 1.00 1.00 O ATOM 51 CB ALA A 2 -2.419 -7.509 2.471 1.00 1.00 C ATOM 0 H ALA A 2 -3.474 -5.987 0.097 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.991 -5.415 2.520 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.494 -7.793 2.972 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.219 -7.424 3.207 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.682 -8.269 1.736 1.00 1.00 H new HETATM 57 N DHA A 3 -0.112 -5.330 0.933 1.00 1.00 N HETATM 58 CA DHA A 3 1.060 -5.138 0.058 1.00 1.00 C HETATM 59 CB DHA A 3 1.323 -5.815 -1.049 1.00 1.00 C HETATM 60 C DHA A 3 1.951 -4.088 0.526 1.00 1.00 C HETATM 61 O DHA A 3 1.638 -3.505 1.563 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.222 -5.592 -1.624 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.641 -6.596 -1.386 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.225 -4.755 1.768 1.00 1.00 H new ATOM 65 N ALA A 4 3.045 -3.793 -0.173 1.00 1.00 N ATOM 66 CA ALA A 4 3.938 -2.707 0.214 1.00 1.00 C ATOM 67 C ALA A 4 4.183 -1.761 -0.958 1.00 1.00 C ATOM 68 O ALA A 4 4.506 -2.202 -2.061 1.00 1.00 O ATOM 69 CB ALA A 4 5.255 -3.267 0.731 1.00 1.00 C ATOM 0 H ALA A 4 3.334 -4.294 -1.013 1.00 1.00 H new ATOM 0 HA ALA A 4 3.461 -2.139 1.013 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.912 -2.446 1.016 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.066 -3.899 1.599 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.731 -3.858 -0.051 1.00 1.00 H new ATOM 75 N SER A 5 4.024 -0.459 -0.707 1.00 1.00 N ATOM 76 CA SER A 5 4.209 0.574 -1.789 1.00 1.00 C ATOM 77 C SER A 5 3.190 0.453 -2.825 1.00 1.00 C ATOM 78 CB SER A 5 5.653 0.520 -2.361 1.00 1.00 C ATOM 0 H SER A 5 3.774 -0.078 0.205 1.00 1.00 H new ATOM 0 HA SER A 5 4.077 1.561 -1.346 1.00 1.00 H new HETATM 82 N BB9 A 6 1.991 0.947 -2.797 1.00 1.00 N HETATM 83 CA BB9 A 6 1.288 0.659 -3.913 1.00 1.00 C HETATM 84 C BB9 A 6 -0.077 1.099 -4.126 1.00 1.00 C HETATM 85 O BB9 A 6 -0.743 0.848 -5.131 1.00 1.00 O HETATM 86 CB BB9 A 6 2.003 -0.118 -4.872 1.00 1.00 C HETATM 87 SG BB9 A 6 3.543 -0.426 -4.267 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.564 1.499 -2.053 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.617 -0.455 -5.834 1.00 1.00 H new ATOM 89 N THR A 7 -0.550 1.816 -3.107 1.00 1.00 N ATOM 90 CA THR A 7 -1.904 2.366 -3.114 1.00 1.00 C ATOM 91 C THR A 7 -1.892 3.862 -2.807 1.00 1.00 C ATOM 92 O THR A 7 -0.859 4.422 -2.437 1.00 1.00 O ATOM 93 CB THR A 7 -2.812 1.640 -2.098 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.112 2.244 -2.080 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.213 1.676 -0.699 1.00 1.00 C ATOM 0 H THR A 7 -0.014 2.029 -2.266 1.00 1.00 H new ATOM 0 HA THR A 7 -2.305 2.212 -4.116 1.00 1.00 H new ATOM 0 HB THR A 7 -2.897 0.599 -2.409 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.681 1.776 -1.434 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.875 1.157 -0.006 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.240 1.185 -0.707 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.095 2.712 -0.380 1.00 1.00 H new HETATM 103 N DBU A 8 -3.045 4.504 -2.963 1.00 1.00 N HETATM 104 CA DBU A 8 -3.247 5.942 -2.766 1.00 1.00 C HETATM 105 CB DBU A 8 -2.964 6.867 -3.677 1.00 1.00 C HETATM 106 CG DBU A 8 -2.384 6.531 -5.058 1.00 1.00 C HETATM 107 C DBU A 8 -3.806 6.334 -1.449 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.427 6.023 -4.937 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.075 5.880 -5.594 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.238 7.451 -5.625 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.152 7.912 -3.432 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.107 5.487 -0.518 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.598 6.108 0.580 1.00 1.00 C HETATM 115 C BB9 A 9 -5.015 5.406 1.777 1.00 1.00 C HETATM 116 O BB9 A 9 -5.456 5.953 2.788 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.672 7.532 0.467 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.103 7.980 -1.053 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.015 4.471 -0.531 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.036 8.213 1.236 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.878 4.086 1.677 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.207 3.199 2.788 1.00 1.00 C HETATM 122 C TS9 A 10 -3.980 3.024 3.683 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.733 1.818 2.262 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.776 1.265 1.377 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -5.974 0.871 3.396 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.062 2.092 1.478 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.051 2.416 2.463 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.563 0.940 0.619 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.042 0.707 3.938 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.717 1.294 4.072 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.338 -0.079 3.005 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.810 0.690 -0.129 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.751 0.071 1.250 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.487 1.233 0.120 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.145 0.460 0.958 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.867 2.896 0.768 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.906 2.599 2.020 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.007 3.646 3.378 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.860 2.492 3.316 1.00 1.00 N HETATM 141 CA BB9 A 11 -1.959 2.473 4.323 1.00 1.00 C HETATM 142 C BB9 A 11 -0.622 1.932 4.184 1.00 1.00 C HETATM 143 O BB9 A 11 0.214 1.900 5.088 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.435 3.035 5.549 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.020 3.552 5.320 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.612 2.113 2.402 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.867 3.115 6.476 1.00 1.00 H new ATOM 147 N THR A 12 -0.379 1.467 2.960 1.00 1.00 N ATOM 148 CA THR A 12 0.920 0.906 2.596 1.00 1.00 C ATOM 149 C THR A 12 1.489 1.635 1.381 1.00 1.00 C ATOM 150 CB THR A 12 0.828 -0.612 2.337 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.230 -0.904 1.339 1.00 1.00 O ATOM 152 CG2 THR A 12 0.444 -1.363 3.602 1.00 1.00 C ATOM 0 H THR A 12 -1.064 1.468 2.204 1.00 1.00 H new ATOM 0 HA THR A 12 1.598 1.050 3.437 1.00 1.00 H new ATOM 0 HB THR A 12 1.809 -0.929 1.983 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.387 -2.430 3.388 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.195 -1.187 4.372 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.526 -1.011 3.954 1.00 1.00 H new HETATM 159 N BB9 A 13 2.603 1.342 0.798 1.00 1.00 N HETATM 160 CA BB9 A 13 2.852 2.156 -0.251 1.00 1.00 C HETATM 161 C BB9 A 13 4.110 1.960 -1.048 1.00 1.00 C HETATM 162 CB BB9 A 13 1.843 3.145 -0.479 1.00 1.00 C HETATM 163 SG BB9 A 13 0.636 2.954 0.681 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.266 0.605 1.040 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.854 3.895 -1.270 1.00 1.00 H new HETATM 166 N MH6 A 14 5.185 2.153 -0.058 1.00 1.00 N HETATM 167 CA MH6 A 14 6.295 1.515 -0.178 1.00 1.00 C HETATM 168 C MH6 A 14 7.303 1.789 0.870 1.00 1.00 C HETATM 169 CB MH6 A 14 6.670 0.558 -1.228 1.00 1.00 C HETATM 172 N BB9 A 15 8.458 1.214 0.920 1.00 1.00 N HETATM 173 CA BB9 A 15 9.184 1.643 1.977 1.00 1.00 C HETATM 174 C BB9 A 15 10.520 1.161 2.272 1.00 1.00 C HETATM 175 O BB9 A 15 11.206 1.553 3.215 1.00 1.00 O HETATM 176 CB BB9 A 15 8.523 2.622 2.786 1.00 1.00 C HETATM 177 SG BB9 A 15 7.001 2.922 2.127 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.846 0.518 0.284 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.935 3.094 3.678 1.00 1.00 H new HETATM 179 N DHA A 16 10.922 0.224 1.408 1.00 1.00 N HETATM 180 CA DHA A 16 12.219 -0.481 1.413 1.00 1.00 C HETATM 181 CB DHA A 16 13.218 -0.254 2.258 1.00 1.00 C HETATM 182 C DHA A 16 12.309 -1.491 0.365 1.00 1.00 C HETATM 183 O DHA A 16 11.331 -1.627 -0.370 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.140 -0.830 2.179 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.116 0.509 3.030 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.212 -0.020 0.718 1.00 1.00 H new HETATM 187 N NH2 A 17 13.413 -2.224 0.226 1.00 1.00 N TER 190 NH2 A 17