USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=6 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 110:sc= -0.482 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.445 USER MOD Set 1.3: A 10 TS9 OG3 : rot -168:sc= -0.324 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -179:sc= -0.0453 (180deg=-0.0474) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0808 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.332 -1.135 -0.297 1.00 1.00 O HETATM 2 C11 QUA A 0 0.174 -1.194 0.113 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.974 -1.640 -0.738 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.231 -1.633 -0.219 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.680 -2.048 -2.031 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.226 -2.055 -1.047 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.719 -2.477 -2.858 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.628 -2.039 -0.446 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.028 -2.480 -2.352 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.236 -0.756 -0.639 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.537 -3.131 -1.078 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.415 -2.934 -4.284 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.181 -2.374 -4.753 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.187 -2.916 -3.148 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.329 -4.452 -4.337 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.325 -3.211 -2.594 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.582 -2.908 -0.864 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.535 -4.795 -3.674 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.279 -4.882 -4.018 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.112 -4.769 -5.357 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.526 -2.247 0.619 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.155 -3.525 -3.227 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.088 -2.993 -4.231 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.347 -2.034 -2.395 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.962 -0.833 -1.293 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.008 -2.683 -5.667 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.224 -2.587 -4.927 1.00 1.00 H new ATOM 28 N ILE A 1 -5.244 -4.493 -0.536 1.00 1.00 N ATOM 29 CA ILE A 1 -5.610 -4.650 0.902 1.00 1.00 C ATOM 30 C ILE A 1 -4.386 -4.998 1.744 1.00 1.00 C ATOM 31 O ILE A 1 -4.299 -4.630 2.915 1.00 1.00 O ATOM 32 CB ILE A 1 -6.683 -5.742 1.092 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.314 -7.000 0.298 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.048 -5.217 0.667 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.148 -8.212 0.656 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.091 -4.240 -1.084 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.015 -3.694 1.234 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.729 -6.008 2.148 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.427 -6.793 -0.766 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.262 -7.231 0.468 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.797 -5.997 0.806 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.310 -4.350 1.274 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.016 -4.928 -0.383 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.830 -9.063 0.054 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.016 -8.445 1.713 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.199 -8.001 0.459 1.00 1.00 H new ATOM 47 N ALA A 2 -3.443 -5.711 1.133 1.00 1.00 N ATOM 48 CA ALA A 2 -2.206 -6.090 1.808 1.00 1.00 C ATOM 49 C ALA A 2 -1.056 -6.199 0.812 1.00 1.00 C ATOM 50 O ALA A 2 -1.051 -7.082 -0.045 1.00 1.00 O ATOM 51 CB ALA A 2 -2.388 -7.403 2.553 1.00 1.00 C ATOM 0 H ALA A 2 -3.513 -6.038 0.169 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.960 -5.311 2.530 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.456 -7.671 3.051 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.178 -7.293 3.296 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.661 -8.187 1.847 1.00 1.00 H new HETATM 57 N DHA A 3 -0.084 -5.291 0.943 1.00 1.00 N HETATM 58 CA DHA A 3 1.103 -5.145 0.079 1.00 1.00 C HETATM 59 CB DHA A 3 1.386 -5.881 -0.987 1.00 1.00 C HETATM 60 C DHA A 3 1.986 -4.073 0.508 1.00 1.00 C HETATM 61 O DHA A 3 1.655 -3.438 1.510 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.295 -5.688 -1.557 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.710 -6.679 -1.293 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.211 -4.672 1.744 1.00 1.00 H new ATOM 65 N ALA A 4 3.094 -3.812 -0.186 1.00 1.00 N ATOM 66 CA ALA A 4 3.988 -2.714 0.173 1.00 1.00 C ATOM 67 C ALA A 4 4.176 -1.755 -0.999 1.00 1.00 C ATOM 68 O ALA A 4 4.464 -2.182 -2.118 1.00 1.00 O ATOM 69 CB ALA A 4 5.333 -3.260 0.630 1.00 1.00 C ATOM 0 H ALA A 4 3.393 -4.348 -1.001 1.00 1.00 H new ATOM 0 HA ALA A 4 3.534 -2.159 0.994 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.991 -2.432 0.895 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.189 -3.901 1.499 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.784 -3.838 -0.177 1.00 1.00 H new ATOM 75 N SER A 5 4.010 -0.457 -0.731 1.00 1.00 N ATOM 76 CA SER A 5 4.171 0.592 -1.802 1.00 1.00 C ATOM 77 C SER A 5 3.136 0.478 -2.824 1.00 1.00 C ATOM 78 CB SER A 5 5.607 0.551 -2.400 1.00 1.00 C ATOM 0 H SER A 5 3.769 -0.089 0.190 1.00 1.00 H new ATOM 0 HA SER A 5 4.040 1.572 -1.343 1.00 1.00 H new HETATM 82 N BB9 A 6 1.945 0.988 -2.786 1.00 1.00 N HETATM 83 CA BB9 A 6 1.224 0.699 -3.892 1.00 1.00 C HETATM 84 C BB9 A 6 -0.137 1.152 -4.094 1.00 1.00 C HETATM 85 O BB9 A 6 -0.815 0.904 -5.092 1.00 1.00 O HETATM 86 CB BB9 A 6 1.917 -0.094 -4.853 1.00 1.00 C HETATM 87 SG BB9 A 6 3.460 -0.417 -4.263 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.534 1.551 -2.042 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.516 -0.434 -5.808 1.00 1.00 H new ATOM 89 N THR A 7 -0.592 1.879 -3.074 1.00 1.00 N ATOM 90 CA THR A 7 -1.947 2.425 -3.062 1.00 1.00 C ATOM 91 C THR A 7 -1.941 3.914 -2.723 1.00 1.00 C ATOM 92 O THR A 7 -0.926 4.455 -2.282 1.00 1.00 O ATOM 93 CB THR A 7 -2.846 1.675 -2.058 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.142 2.282 -2.009 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.231 1.670 -0.665 1.00 1.00 C ATOM 0 H THR A 7 -0.041 2.103 -2.245 1.00 1.00 H new ATOM 0 HA THR A 7 -2.351 2.292 -4.065 1.00 1.00 H new ATOM 0 HB THR A 7 -2.939 0.643 -2.397 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.706 1.798 -1.370 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.887 1.134 0.021 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.260 1.176 -0.698 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.105 2.696 -0.319 1.00 1.00 H new HETATM 103 N DBU A 8 -3.079 4.570 -2.930 1.00 1.00 N HETATM 104 CA DBU A 8 -3.277 6.010 -2.723 1.00 1.00 C HETATM 105 CB DBU A 8 -2.988 6.941 -3.626 1.00 1.00 C HETATM 106 CG DBU A 8 -2.405 6.615 -5.008 1.00 1.00 C HETATM 107 C DBU A 8 -3.839 6.395 -1.406 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.450 6.103 -4.889 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.096 5.971 -5.552 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.254 7.539 -5.566 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.174 7.985 -3.374 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.150 5.543 -0.484 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.641 6.157 0.618 1.00 1.00 C HETATM 115 C BB9 A 9 -5.068 5.445 1.805 1.00 1.00 C HETATM 116 O BB9 A 9 -5.516 5.985 2.817 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.703 7.583 0.518 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.124 8.041 -0.996 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.066 4.527 -0.507 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.064 8.260 1.292 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.930 4.127 1.695 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.270 3.227 2.793 1.00 1.00 C HETATM 122 C TS9 A 10 -4.047 3.029 3.690 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.813 1.859 2.248 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.834 1.274 1.408 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.132 0.926 3.374 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.098 2.168 1.405 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.091 2.614 2.337 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.651 0.999 0.600 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.231 0.738 3.957 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.892 1.375 4.014 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.507 -0.015 2.972 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.896 0.654 -0.106 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.915 0.185 1.275 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.538 1.320 0.055 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.229 0.522 0.920 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.829 2.911 0.654 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.919 2.823 1.857 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.067 3.673 3.388 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.919 2.513 3.314 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.025 2.468 4.329 1.00 1.00 C HETATM 142 C BB9 A 11 -0.682 1.939 4.191 1.00 1.00 C HETATM 143 O BB9 A 11 0.143 1.893 5.104 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.515 2.989 5.568 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.102 3.506 5.341 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.661 2.163 2.391 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.955 3.042 6.502 1.00 1.00 H new ATOM 147 N THR A 12 -0.419 1.499 2.961 1.00 1.00 N ATOM 148 CA THR A 12 0.887 0.946 2.609 1.00 1.00 C ATOM 149 C THR A 12 1.459 1.665 1.389 1.00 1.00 C ATOM 150 CB THR A 12 0.809 -0.576 2.365 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.224 -0.885 1.346 1.00 1.00 O ATOM 152 CG2 THR A 12 0.402 -1.315 3.628 1.00 1.00 C ATOM 0 H THR A 12 -1.091 1.515 2.194 1.00 1.00 H new ATOM 0 HA THR A 12 1.558 1.107 3.453 1.00 1.00 H new ATOM 0 HB THR A 12 1.799 -0.892 2.037 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.356 -2.385 3.425 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.135 -1.126 4.412 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.577 -0.965 3.955 1.00 1.00 H new HETATM 159 N BB9 A 13 2.574 1.363 0.808 1.00 1.00 N HETATM 160 CA BB9 A 13 2.827 2.171 -0.245 1.00 1.00 C HETATM 161 C BB9 A 13 4.086 1.965 -1.041 1.00 1.00 C HETATM 162 CB BB9 A 13 1.823 3.163 -0.479 1.00 1.00 C HETATM 163 SG BB9 A 13 0.614 2.986 0.682 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.233 0.625 1.054 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.837 3.908 -1.274 1.00 1.00 H new HETATM 166 N MH6 A 14 5.161 2.123 -0.046 1.00 1.00 N HETATM 167 CA MH6 A 14 6.274 1.492 -0.197 1.00 1.00 C HETATM 168 C MH6 A 14 7.287 1.721 0.857 1.00 1.00 C HETATM 169 CB MH6 A 14 6.647 0.578 -1.286 1.00 1.00 C HETATM 172 N BB9 A 15 8.447 1.154 0.869 1.00 1.00 N HETATM 173 CA BB9 A 15 9.177 1.536 1.941 1.00 1.00 C HETATM 174 C BB9 A 15 10.517 1.051 2.202 1.00 1.00 C HETATM 175 O BB9 A 15 11.203 1.392 3.165 1.00 1.00 O HETATM 176 CB BB9 A 15 8.513 2.464 2.805 1.00 1.00 C HETATM 177 SG BB9 A 15 6.983 2.784 2.173 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.836 0.493 0.196 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.927 2.892 3.718 1.00 1.00 H new HETATM 179 N DHA A 16 10.929 0.180 1.278 1.00 1.00 N HETATM 180 CA DHA A 16 12.233 -0.509 1.239 1.00 1.00 C HETATM 181 CB DHA A 16 13.231 -0.326 2.096 1.00 1.00 C HETATM 182 C DHA A 16 12.333 -1.451 0.130 1.00 1.00 C HETATM 183 O DHA A 16 11.355 -1.552 -0.609 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.159 -0.887 1.980 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.122 0.385 2.915 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.221 -0.027 0.573 1.00 1.00 H new HETATM 187 N NH2 A 17 13.444 -2.162 -0.053 1.00 1.00 N TER 190 NH2 A 17