USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 85 hydrogens (48 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 DCY H2 : A 9 DCY N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 DCY C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 DCY 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 NoAdj-H: A 17 DHA H : A 17 DHA N : A 16 DHA C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot 109:sc= -0.469! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.53 USER MOD Set 1.3: A 10 TS9 OG3 : rot -125:sc= 1.08 USER MOD Single : A 0 QUA O15 : rot -88:sc= 1.16 USER MOD Single : A 1 ILE N :NH3+ -174:sc= -0.224 (180deg=-0.241) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0471 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.584 -1.141 -0.392 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.558 -1.165 0.068 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.744 -1.628 -0.722 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.970 -1.668 -0.133 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.514 -1.998 -2.042 1.00 1.00 C HETATM 6 C9 QUA A 0 -4.000 -2.096 -0.916 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.588 -2.432 -2.820 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.367 -2.136 -0.238 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.865 -2.482 -2.241 1.00 1.00 C HETATM 10 O16 QUA A 0 -6.002 -0.856 -0.334 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.296 -3.214 -0.865 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.358 -2.844 -4.275 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.131 -2.300 -4.778 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.054 -2.920 -2.988 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.314 -4.361 -4.389 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.156 -3.250 -2.390 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.332 -3.005 -0.598 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.501 -4.749 -3.775 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.260 -4.779 -4.045 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.150 -4.643 -5.429 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -5.201 -2.395 0.808 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.010 -3.563 -2.991 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.007 -2.969 -4.076 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.510 -1.950 -2.463 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.752 -0.909 -0.962 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.296 -1.408 -5.149 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.185 -2.452 -4.867 1.00 1.00 H new ATOM 28 N ILE A 1 -5.967 -4.590 -0.384 1.00 1.00 N ATOM 29 CA ILE A 1 -6.359 -4.834 1.034 1.00 1.00 C ATOM 30 C ILE A 1 -5.140 -5.100 1.898 1.00 1.00 C ATOM 31 O ILE A 1 -5.218 -5.066 3.127 1.00 1.00 O ATOM 32 CB ILE A 1 -7.338 -6.023 1.151 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.813 -7.228 0.360 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.721 -5.615 0.661 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.626 -8.491 0.560 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.805 -4.311 -0.933 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.858 -3.932 1.387 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.416 -6.312 2.199 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.802 -6.978 -0.701 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.781 -7.421 0.652 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.402 -6.461 0.748 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.092 -4.787 1.265 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.660 -5.304 -0.382 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.194 -9.299 -0.031 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.616 -8.767 1.614 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.653 -8.317 0.240 1.00 1.00 H new ATOM 47 N ALA A 2 -4.012 -5.355 1.246 1.00 1.00 N ATOM 48 CA ALA A 2 -2.786 -5.699 1.947 1.00 1.00 C ATOM 49 C ALA A 2 -1.609 -5.767 0.980 1.00 1.00 C ATOM 50 O ALA A 2 -1.603 -6.580 0.056 1.00 1.00 O ATOM 51 CB ALA A 2 -2.965 -7.019 2.675 1.00 1.00 C ATOM 0 H ALA A 2 -3.923 -5.329 0.230 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.568 -4.921 2.679 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -2.044 -7.273 3.199 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.779 -6.930 3.394 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.201 -7.803 1.955 1.00 1.00 H new HETATM 57 N DHA A 3 -0.612 -4.913 1.215 1.00 1.00 N HETATM 58 CA DHA A 3 0.542 -4.657 0.339 1.00 1.00 C HETATM 59 CB DHA A 3 0.720 -5.146 -0.880 1.00 1.00 C HETATM 60 C DHA A 3 1.514 -3.763 0.938 1.00 1.00 C HETATM 61 O DHA A 3 1.273 -3.342 2.068 1.00 1.00 O HETATM 0 HB2 DHA A 3 1.617 -4.890 -1.444 1.00 1.00 H new HETATM 0 HB1 DHA A 3 -0.030 -5.804 -1.318 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.654 -4.487 2.141 1.00 1.00 H new ATOM 65 N ALA A 4 2.603 -3.432 0.259 1.00 1.00 N ATOM 66 CA ALA A 4 3.513 -2.395 0.721 1.00 1.00 C ATOM 67 C ALA A 4 3.923 -1.508 -0.445 1.00 1.00 C ATOM 68 O ALA A 4 4.551 -1.982 -1.392 1.00 1.00 O ATOM 69 CB ALA A 4 4.729 -3.021 1.385 1.00 1.00 C ATOM 0 H ALA A 4 2.879 -3.870 -0.620 1.00 1.00 H new ATOM 0 HA ALA A 4 3.006 -1.776 1.461 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.402 -2.235 1.726 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.410 -3.621 2.237 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.248 -3.657 0.668 1.00 1.00 H new ATOM 75 N SER A 5 3.552 -0.224 -0.375 1.00 1.00 N ATOM 76 CA SER A 5 3.678 0.689 -1.579 1.00 1.00 C ATOM 77 C SER A 5 2.670 0.348 -2.573 1.00 1.00 C ATOM 78 CB SER A 5 5.121 0.681 -2.162 1.00 1.00 C ATOM 0 H SER A 5 3.171 0.220 0.461 1.00 1.00 H new ATOM 0 HA SER A 5 3.493 1.714 -1.258 1.00 1.00 H new HETATM 82 N BB9 A 6 1.476 0.840 -2.668 1.00 1.00 N HETATM 83 CA BB9 A 6 0.780 0.312 -3.695 1.00 1.00 C HETATM 84 C BB9 A 6 -0.582 0.698 -4.009 1.00 1.00 C HETATM 85 O BB9 A 6 -1.232 0.261 -4.960 1.00 1.00 O HETATM 86 CB BB9 A 6 1.497 -0.664 -4.450 1.00 1.00 C HETATM 87 SG BB9 A 6 3.030 -0.834 -3.776 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.046 1.545 -2.070 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.117 -1.207 -5.315 1.00 1.00 H new ATOM 89 N THR A 7 -1.079 1.574 -3.139 1.00 1.00 N ATOM 90 CA THR A 7 -2.447 2.069 -3.244 1.00 1.00 C ATOM 91 C THR A 7 -2.508 3.572 -2.997 1.00 1.00 C ATOM 92 O THR A 7 -1.511 4.192 -2.621 1.00 1.00 O ATOM 93 CB THR A 7 -3.385 1.351 -2.250 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.728 1.820 -2.415 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.941 1.573 -0.809 1.00 1.00 C ATOM 0 H THR A 7 -0.553 1.955 -2.353 1.00 1.00 H new ATOM 0 HA THR A 7 -2.783 1.859 -4.259 1.00 1.00 H new ATOM 0 HB THR A 7 -3.341 0.283 -2.462 1.00 1.00 H new ATOM 0 HG1 THR A 7 -5.316 1.358 -1.782 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.622 1.054 -0.134 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.932 1.184 -0.675 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.951 2.640 -0.585 1.00 1.00 H new HETATM 103 N DBU A 8 -3.683 4.154 -3.213 1.00 1.00 N HETATM 104 CA DBU A 8 -3.971 5.580 -3.036 1.00 1.00 C HETATM 105 CB DBU A 8 -3.463 6.550 -3.792 1.00 1.00 C HETATM 106 CG DBU A 8 -2.499 6.287 -4.959 1.00 1.00 C HETATM 107 C DBU A 8 -4.899 5.904 -1.925 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.603 5.791 -4.586 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.986 5.650 -5.697 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.223 7.234 -5.423 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.744 7.580 -3.573 1.00 1.00 H new HETATM 113 N DCY A 9 -5.376 4.999 -1.112 1.00 1.00 N HETATM 114 CA DCY A 9 -6.283 5.588 -0.113 1.00 1.00 C HETATM 115 C DCY A 9 -6.206 4.933 1.253 1.00 1.00 C HETATM 116 O DCY A 9 -6.223 5.657 2.249 1.00 1.00 O HETATM 117 CB DCY A 9 -5.956 7.074 -0.004 1.00 1.00 C HETATM 118 SG DCY A 9 -5.424 7.532 -1.658 1.00 1.00 S HETATM 0 HB3 DCY A 9 -6.826 7.651 0.308 1.00 1.00 H new HETATM 0 HB2 DCY A 9 -5.172 7.256 0.731 1.00 1.00 H new HETATM 0 HA DCY A 9 -7.305 5.423 -0.453 1.00 1.00 H new HETATM 0 H DCY A 9 -4.770 4.220 -0.854 1.00 1.00 H new HETATM 122 N TS9 A 10 -6.127 3.605 1.320 1.00 1.00 N HETATM 123 CA TS9 A 10 -6.227 2.906 2.600 1.00 1.00 C HETATM 124 C TS9 A 10 -4.919 3.037 3.382 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.622 1.402 2.397 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.542 0.714 1.794 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.958 0.763 3.710 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.856 1.366 1.429 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -8.819 2.279 1.975 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -8.514 0.003 1.250 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.093 0.814 4.372 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.796 1.289 4.167 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.229 -0.280 3.548 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.787 -0.702 0.845 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.871 -0.358 2.214 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -9.355 0.092 0.562 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.850 0.277 0.973 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -7.499 1.632 0.434 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.615 2.296 1.403 1.00 1.00 H new HETATM 0 HA TS9 A 10 -7.021 3.373 3.183 1.00 1.00 H new HETATM 142 N BB9 A 11 -3.776 2.529 3.039 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.810 2.820 3.943 1.00 1.00 C HETATM 144 C BB9 A 11 -1.431 2.389 3.828 1.00 1.00 C HETATM 145 O BB9 A 11 -0.556 2.660 4.651 1.00 1.00 O HETATM 146 CB BB9 A 11 -3.258 3.604 5.050 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.899 3.920 4.858 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -3.551 1.973 2.214 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.639 3.942 5.881 1.00 1.00 H new ATOM 149 N THR A 12 -1.188 1.658 2.742 1.00 1.00 N ATOM 150 CA THR A 12 0.157 1.164 2.457 1.00 1.00 C ATOM 151 C THR A 12 0.765 1.890 1.270 1.00 1.00 C ATOM 152 CB THR A 12 0.186 -0.358 2.220 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.900 -0.772 1.296 1.00 1.00 O ATOM 154 CG2 THR A 12 -0.019 -1.109 3.517 1.00 1.00 C ATOM 0 H THR A 12 -1.894 1.397 2.054 1.00 1.00 H new ATOM 0 HA THR A 12 0.757 1.369 3.343 1.00 1.00 H new ATOM 0 HB THR A 12 1.161 -0.592 1.792 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.005 -2.182 3.324 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.774 -0.848 4.218 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.984 -0.839 3.945 1.00 1.00 H new HETATM 161 N BB9 A 13 1.893 1.580 0.736 1.00 1.00 N HETATM 162 CA BB9 A 13 2.198 2.381 -0.297 1.00 1.00 C HETATM 163 C BB9 A 13 3.482 2.152 -1.033 1.00 1.00 C HETATM 164 CB BB9 A 13 1.217 3.386 -0.574 1.00 1.00 C HETATM 165 SG BB9 A 13 -0.041 3.221 0.536 1.00 1.00 S HETATM 0 HN1 BB9 A 13 2.531 0.832 1.007 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.274 4.131 -1.368 1.00 1.00 H new HETATM 168 N MH6 A 14 4.522 2.534 -0.061 1.00 1.00 N HETATM 169 CA MH6 A 14 5.681 1.977 -0.116 1.00 1.00 C HETATM 170 C MH6 A 14 6.657 2.430 0.897 1.00 1.00 C HETATM 171 CB MH6 A 14 6.141 0.952 -1.063 1.00 1.00 C HETATM 174 N BB9 A 15 7.861 1.973 0.976 1.00 1.00 N HETATM 175 CA BB9 A 15 8.549 2.551 1.984 1.00 1.00 C HETATM 176 C BB9 A 15 9.925 2.219 2.293 1.00 1.00 C HETATM 177 O BB9 A 15 10.578 2.734 3.200 1.00 1.00 O HETATM 178 CB BB9 A 15 7.802 3.521 2.727 1.00 1.00 C HETATM 179 SG BB9 A 15 6.254 3.623 2.067 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.309 1.267 0.391 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.172 4.096 3.576 1.00 1.00 H new HETATM 181 N DHA A 16 10.408 1.274 1.484 1.00 1.00 N HETATM 182 CA DHA A 16 11.765 0.700 1.517 1.00 1.00 C HETATM 183 CB DHA A 16 12.768 1.120 2.275 1.00 1.00 C HETATM 184 C DHA A 16 11.924 -0.425 0.608 1.00 1.00 C HETATM 185 O DHA A 16 10.940 -0.747 -0.055 1.00 1.00 O HETATM 0 HB2 DHA A 16 13.736 0.623 2.222 1.00 1.00 H new HETATM 0 HB1 DHA A 16 12.624 1.963 2.951 1.00 1.00 H new HETATM 0 H2 DHA A 16 9.702 0.878 0.863 1.00 1.00 H new HETATM 189 N DHA A 17 13.099 -1.057 0.540 1.00 1.00 N HETATM 190 CA DHA A 17 13.425 -2.204 -0.327 1.00 1.00 C HETATM 191 CB DHA A 17 12.633 -2.732 -1.251 1.00 1.00 C HETATM 192 C DHA A 17 14.749 -2.747 -0.076 1.00 1.00 C HETATM 193 O DHA A 17 15.426 -2.208 0.801 1.00 1.00 O HETATM 0 HB2 DHA A 17 12.974 -3.584 -1.839 1.00 1.00 H new HETATM 0 HB1 DHA A 17 11.641 -2.314 -1.422 1.00 1.00 H new HETATM 0 H2 DHA A 17 13.779 -0.724 1.223 1.00 1.00 H new HETATM 197 N NH2 A 18 15.180 -3.785 -0.782 1.00 1.00 N TER 200 NH2 A 18