USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 hydrogens (42 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 10 TS9 H2 : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 CYS 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 -171:sc= 0.578 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.501 USER MOD Set 1.3: A 10 TS9 OG3 : rot 175:sc= 0.529 USER MOD Single : A 0 QUA O15 : rot -76:sc= 0.575 USER MOD Single : A 1 ILE N :NH3+ -165:sc= -3.8! (180deg=-4.06!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.063 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.917 -1.295 -0.457 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.184 -1.333 0.092 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.444 -1.710 -0.622 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.616 -1.753 0.071 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.343 -2.003 -1.978 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.720 -2.101 -0.644 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.495 -2.356 -2.681 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.028 -2.162 0.138 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.714 -2.407 -1.997 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.693 -0.893 0.115 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.964 -3.250 -0.456 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.413 -2.693 -4.167 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.217 -2.161 -4.753 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.986 -2.757 -2.657 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.437 -4.207 -4.351 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.016 -3.135 -1.978 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.967 -3.141 -0.042 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.587 -4.650 -3.832 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.363 -4.609 -3.940 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.378 -4.445 -5.413 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.791 -2.417 1.171 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.941 -3.377 -2.501 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.057 -2.695 -3.743 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.378 -1.957 -2.484 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.452 -0.910 0.735 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.322 -1.197 -4.892 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.271 -2.243 -4.666 1.00 1.00 H new ATOM 28 N ILE A 1 -5.450 -4.624 -0.192 1.00 1.00 N ATOM 29 CA ILE A 1 -5.719 -5.124 1.180 1.00 1.00 C ATOM 30 C ILE A 1 -4.438 -5.150 2.008 1.00 1.00 C ATOM 31 O ILE A 1 -4.448 -4.850 3.202 1.00 1.00 O ATOM 32 CB ILE A 1 -6.339 -6.546 1.147 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.405 -7.570 0.463 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.697 -6.514 0.461 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.050 -7.262 -0.986 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.348 -4.374 -0.653 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.431 -4.440 1.641 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.471 -6.871 2.179 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.482 -7.637 1.039 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.878 -8.551 0.503 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.120 -7.518 0.445 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.365 -5.847 1.007 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.580 -6.153 -0.561 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.392 -8.040 -1.373 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -5.961 -7.227 -1.584 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.543 -6.298 -1.040 1.00 1.00 H new ATOM 47 N ALA A 2 -3.337 -5.512 1.353 1.00 1.00 N ATOM 48 CA ALA A 2 -2.034 -5.592 2.002 1.00 1.00 C ATOM 49 C ALA A 2 -0.936 -5.821 0.969 1.00 1.00 C ATOM 50 O ALA A 2 -0.899 -6.865 0.318 1.00 1.00 O ATOM 51 CB ALA A 2 -2.021 -6.709 3.039 1.00 1.00 C ATOM 0 H ALA A 2 -3.324 -5.757 0.363 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.845 -4.645 2.508 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.041 -6.754 3.513 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.781 -6.512 3.795 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.232 -7.661 2.551 1.00 1.00 H new HETATM 57 N DHA A 3 -0.039 -4.845 0.835 1.00 1.00 N HETATM 58 CA DHA A 3 1.071 -4.817 -0.119 1.00 1.00 C HETATM 59 CB DHA A 3 1.168 -5.538 -1.224 1.00 1.00 C HETATM 60 C DHA A 3 2.110 -3.898 0.284 1.00 1.00 C HETATM 61 O DHA A 3 1.940 -3.294 1.341 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.044 -5.437 -1.865 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.372 -6.233 -1.493 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.017 -4.246 1.661 1.00 1.00 H new ATOM 65 N ALA A 4 3.171 -3.720 -0.484 1.00 1.00 N ATOM 66 CA ALA A 4 4.231 -2.800 -0.105 1.00 1.00 C ATOM 67 C ALA A 4 4.447 -1.747 -1.183 1.00 1.00 C ATOM 68 O ALA A 4 4.821 -2.071 -2.310 1.00 1.00 O ATOM 69 CB ALA A 4 5.504 -3.575 0.166 1.00 1.00 C ATOM 0 H ALA A 4 3.322 -4.199 -1.372 1.00 1.00 H new ATOM 0 HA ALA A 4 3.939 -2.278 0.806 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.297 -2.884 0.450 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.333 -4.284 0.976 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.799 -4.116 -0.733 1.00 1.00 H new ATOM 75 N SER A 5 4.201 -0.485 -0.825 1.00 1.00 N ATOM 76 CA SER A 5 4.291 0.634 -1.824 1.00 1.00 C ATOM 77 C SER A 5 3.266 0.505 -2.854 1.00 1.00 C ATOM 78 CB SER A 5 5.727 0.732 -2.417 1.00 1.00 C ATOM 0 H SER A 5 3.943 -0.195 0.118 1.00 1.00 H new ATOM 0 HA SER A 5 4.096 1.574 -1.308 1.00 1.00 H new HETATM 82 N BB9 A 6 2.013 0.818 -2.749 1.00 1.00 N HETATM 83 CA BB9 A 6 1.324 0.577 -3.885 1.00 1.00 C HETATM 84 C BB9 A 6 -0.094 0.847 -4.029 1.00 1.00 C HETATM 85 O BB9 A 6 -0.737 0.660 -5.062 1.00 1.00 O HETATM 86 CB BB9 A 6 2.111 0.036 -4.945 1.00 1.00 C HETATM 87 SG BB9 A 6 3.695 -0.127 -4.400 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.536 1.209 -1.937 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.748 -0.227 -5.939 1.00 1.00 H new ATOM 89 N THR A 7 -0.649 1.309 -2.909 1.00 1.00 N ATOM 90 CA THR A 7 -1.971 1.923 -2.912 1.00 1.00 C ATOM 91 C THR A 7 -1.846 3.429 -2.732 1.00 1.00 C ATOM 92 O THR A 7 -0.760 3.941 -2.457 1.00 1.00 O ATOM 93 CB THR A 7 -2.894 1.343 -1.817 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.183 1.963 -1.883 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.306 1.542 -0.429 1.00 1.00 C ATOM 0 H THR A 7 -0.203 1.269 -1.992 1.00 1.00 H new ATOM 0 HA THR A 7 -2.427 1.699 -3.876 1.00 1.00 H new ATOM 0 HB THR A 7 -2.990 0.272 -1.997 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.762 1.588 -1.187 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.982 1.122 0.316 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.341 1.040 -0.367 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.174 2.607 -0.239 1.00 1.00 H new HETATM 103 N DBU A 8 -2.953 4.136 -2.888 1.00 1.00 N HETATM 104 CA DBU A 8 -3.017 5.595 -2.909 1.00 1.00 C HETATM 105 CB DBU A 8 -2.751 6.322 -3.980 1.00 1.00 C HETATM 106 CG DBU A 8 -2.345 5.686 -5.317 1.00 1.00 C HETATM 107 C DBU A 8 -3.396 6.233 -1.630 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.430 5.109 -5.183 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.141 5.027 -5.663 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.175 6.469 -6.056 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.822 7.408 -3.912 1.00 1.00 H new ATOM 113 N CYS A 9 -3.423 5.579 -0.504 1.00 1.00 N ATOM 114 CA CYS A 9 -3.836 6.433 0.610 1.00 1.00 C ATOM 115 C CYS A 9 -4.645 5.688 1.649 1.00 1.00 C ATOM 116 O CYS A 9 -5.445 6.319 2.340 1.00 1.00 O ATOM 117 CB CYS A 9 -4.636 7.595 0.031 1.00 1.00 C ATOM 118 SG CYS A 9 -3.853 7.901 -1.560 1.00 1.00 S ATOM 0 H CYS A 9 -3.202 4.600 -0.324 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.948 6.792 1.129 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.689 7.338 -0.084 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.590 8.473 0.675 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.445 4.377 1.757 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.092 3.575 2.789 1.00 1.00 C HETATM 124 C TS9 A 10 -4.024 2.988 3.710 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.969 2.445 2.145 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.124 1.537 1.466 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.751 1.717 3.194 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.930 3.123 1.109 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.783 3.993 1.863 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.787 2.166 0.292 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.065 1.264 3.910 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.406 2.418 3.712 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.352 0.938 2.725 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.143 1.496 -0.277 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.418 1.581 0.961 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.415 2.735 -0.394 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.655 0.786 1.128 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.313 3.637 0.372 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.406 4.446 1.257 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.758 4.207 3.376 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.898 2.486 3.316 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.152 2.045 4.352 1.00 1.00 C HETATM 144 C BB9 A 11 -0.844 1.439 4.196 1.00 1.00 C HETATM 145 O BB9 A 11 -0.144 1.047 5.129 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.762 2.227 5.634 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.263 2.959 5.413 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.547 2.401 2.362 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.328 1.940 6.592 1.00 1.00 H new ATOM 149 N THR A 12 -0.467 1.333 2.922 1.00 1.00 N ATOM 150 CA THR A 12 0.831 0.767 2.551 1.00 1.00 C ATOM 151 C THR A 12 1.419 1.511 1.354 1.00 1.00 C ATOM 152 CB THR A 12 0.732 -0.744 2.257 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.421 -1.026 1.368 1.00 1.00 O ATOM 154 CG2 THR A 12 0.493 -1.541 3.528 1.00 1.00 C ATOM 0 H THR A 12 -1.039 1.630 2.132 1.00 1.00 H new ATOM 0 HA THR A 12 1.500 0.892 3.403 1.00 1.00 H new ATOM 0 HB THR A 12 1.676 -1.031 1.793 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.428 -2.602 3.286 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.318 -1.377 4.221 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.439 -1.217 3.991 1.00 1.00 H new HETATM 161 N BB9 A 13 2.571 1.262 0.815 1.00 1.00 N HETATM 162 CA BB9 A 13 2.825 2.084 -0.231 1.00 1.00 C HETATM 163 C BB9 A 13 4.121 1.951 -0.983 1.00 1.00 C HETATM 164 CB BB9 A 13 1.783 3.026 -0.500 1.00 1.00 C HETATM 165 SG BB9 A 13 0.543 2.792 0.614 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.257 0.558 1.089 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.791 3.772 -1.295 1.00 1.00 H new HETATM 168 N MH6 A 14 5.146 2.069 0.062 1.00 1.00 N HETATM 169 CA MH6 A 14 6.303 1.541 -0.123 1.00 1.00 C HETATM 170 C MH6 A 14 7.263 1.711 0.987 1.00 1.00 C HETATM 171 CB MH6 A 14 6.769 0.788 -1.300 1.00 1.00 C HETATM 174 N BB9 A 15 8.478 1.275 0.957 1.00 1.00 N HETATM 175 CA BB9 A 15 9.138 1.566 2.101 1.00 1.00 C HETATM 176 C BB9 A 15 10.519 1.196 2.337 1.00 1.00 C HETATM 177 O BB9 A 15 11.135 1.444 3.373 1.00 1.00 O HETATM 178 CB BB9 A 15 8.358 2.276 3.068 1.00 1.00 C HETATM 179 SG BB9 A 15 6.815 2.523 2.434 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.953 0.771 0.208 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.703 2.602 4.049 1.00 1.00 H new HETATM 181 N DHA A 16 11.061 0.557 1.296 1.00 1.00 N HETATM 182 CA DHA A 16 12.447 0.056 1.202 1.00 1.00 C HETATM 183 CB DHA A 16 13.362 0.116 2.159 1.00 1.00 C HETATM 184 C DHA A 16 12.750 -0.537 -0.090 1.00 1.00 C HETATM 185 O DHA A 16 11.853 -0.556 -0.932 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.360 -0.286 1.985 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.116 0.567 3.120 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.430 0.464 0.500 1.00 1.00 H new HETATM 189 N NH2 A 17 13.964 -1.029 -0.318 1.00 1.00 N TER 192 NH2 A 17