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 -38:sc= 0.142 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.325 USER MOD Set 1.3: A 10 TS9 OG3 : rot 130:sc= -0.0881 USER MOD Single : A 0 QUA O15 : rot -70:sc= 0.845 USER MOD Single : A 1 ILE N :NH3+ -164:sc= -3.51! (180deg=-3.79!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0472 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.908 -1.374 -0.503 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.197 -1.369 0.038 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.463 -1.734 -0.675 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.636 -1.755 0.019 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.367 -2.041 -2.028 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.746 -2.094 -0.691 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.525 -2.385 -2.727 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.054 -2.132 0.092 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.745 -2.413 -2.042 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.707 -0.857 0.056 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.001 -3.217 -0.492 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.452 -2.739 -4.209 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.260 -2.213 -4.811 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.022 -2.751 -2.697 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.474 -4.255 -4.373 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.057 -3.110 -2.015 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.001 -3.098 -0.076 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.620 -4.690 -3.854 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.396 -4.653 -3.950 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.422 -4.507 -5.432 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.819 -2.377 1.128 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.987 -3.341 -2.534 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.094 -2.696 -3.783 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.402 -2.013 -2.535 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.036 -0.144 0.109 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.328 -1.237 -4.873 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.314 -2.295 -4.708 1.00 1.00 H new ATOM 28 N ILE A 1 -5.496 -4.594 -0.221 1.00 1.00 N ATOM 29 CA ILE A 1 -5.734 -5.071 1.164 1.00 1.00 C ATOM 30 C ILE A 1 -4.429 -5.121 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.397 -4.825 3.147 1.00 1.00 O ATOM 32 CB ILE A 1 -6.396 -6.472 1.170 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.506 -7.538 0.489 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.764 -6.411 0.505 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.183 -7.274 -0.976 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.400 -4.310 -0.650 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.412 -4.362 1.639 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.519 -6.773 2.210 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.570 -7.614 1.043 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.002 -8.506 0.566 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.218 -7.402 0.516 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.713 1.048 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.653 -6.074 -0.526 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.555 -8.078 -1.361 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.108 -7.230 -1.550 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.654 -6.325 -1.067 1.00 1.00 H new ATOM 47 N ALA A 2 -3.354 -5.498 1.265 1.00 1.00 N ATOM 48 CA ALA A 2 -2.031 -5.576 1.874 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.765 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -0.987 -6.736 0.053 1.00 1.00 O ATOM 51 CB ALA A 2 -1.974 -6.713 2.886 1.00 1.00 C ATOM 0 H ALA A 2 -3.375 -5.756 0.278 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.842 -4.637 2.393 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.979 -6.756 3.330 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.713 -6.541 3.668 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.188 -7.657 2.385 1.00 1.00 H new HETATM 57 N DHA A 3 -0.004 -4.833 0.765 1.00 1.00 N HETATM 58 CA DHA A 3 1.136 -4.799 -0.155 1.00 1.00 C HETATM 59 CB DHA A 3 1.262 -5.492 -1.276 1.00 1.00 C HETATM 60 C DHA A 3 2.173 -3.906 0.304 1.00 1.00 C HETATM 61 O DHA A 3 1.977 -3.325 1.369 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.160 -5.386 -1.884 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.468 -6.169 -1.591 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.002 -4.255 1.606 1.00 1.00 H new ATOM 65 N ALA A 4 3.260 -3.730 -0.425 1.00 1.00 N ATOM 66 CA ALA A 4 4.297 -2.799 -0.019 1.00 1.00 C ATOM 67 C ALA A 4 4.534 -1.757 -1.102 1.00 1.00 C ATOM 68 O ALA A 4 4.955 -2.090 -2.209 1.00 1.00 O ATOM 69 CB ALA A 4 5.568 -3.561 0.299 1.00 1.00 C ATOM 0 H ALA A 4 3.448 -4.219 -1.300 1.00 1.00 H new ATOM 0 HA ALA A 4 3.975 -2.271 0.879 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.346 -2.861 0.604 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.377 -4.266 1.108 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.897 -4.106 -0.586 1.00 1.00 H new ATOM 75 N SER A 5 4.251 -0.492 -0.773 1.00 1.00 N ATOM 76 CA SER A 5 4.305 0.607 -1.799 1.00 1.00 C ATOM 77 C SER A 5 3.253 0.443 -2.794 1.00 1.00 C ATOM 78 CB SER A 5 5.722 0.707 -2.432 1.00 1.00 C ATOM 0 H SER A 5 3.987 -0.188 0.164 1.00 1.00 H new ATOM 0 HA SER A 5 4.118 1.558 -1.301 1.00 1.00 H new HETATM 82 N BB9 A 6 2.010 0.795 -2.679 1.00 1.00 N HETATM 83 CA BB9 A 6 1.288 0.504 -3.781 1.00 1.00 C HETATM 84 C BB9 A 6 -0.125 0.803 -3.904 1.00 1.00 C HETATM 85 O BB9 A 6 -0.798 0.581 -4.912 1.00 1.00 O HETATM 86 CB BB9 A 6 2.033 -0.120 -4.824 1.00 1.00 C HETATM 87 SG BB9 A 6 3.626 -0.291 -4.309 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.563 1.247 -1.881 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.638 -0.433 -5.791 1.00 1.00 H new ATOM 89 N THR A 7 -0.643 1.327 -2.792 1.00 1.00 N ATOM 90 CA THR A 7 -1.969 1.935 -2.782 1.00 1.00 C ATOM 91 C THR A 7 -1.861 3.444 -2.617 1.00 1.00 C ATOM 92 O THR A 7 -0.807 3.965 -2.250 1.00 1.00 O ATOM 93 CB THR A 7 -2.871 1.362 -1.668 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.150 2.006 -1.695 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.244 1.542 -0.294 1.00 1.00 C ATOM 0 H THR A 7 -0.165 1.341 -1.891 1.00 1.00 H new ATOM 0 HA THR A 7 -2.430 1.698 -3.741 1.00 1.00 H new ATOM 0 HB THR A 7 -2.989 0.294 -1.853 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.717 1.636 -0.987 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.907 1.127 0.466 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.285 1.025 -0.261 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.090 2.604 -0.100 1.00 1.00 H new HETATM 103 N DBU A 8 -2.953 4.141 -2.889 1.00 1.00 N HETATM 104 CA DBU A 8 -3.033 5.599 -2.924 1.00 1.00 C HETATM 105 CB DBU A 8 -2.743 6.322 -3.994 1.00 1.00 C HETATM 106 CG DBU A 8 -2.286 5.683 -5.312 1.00 1.00 C HETATM 107 C DBU A 8 -3.463 6.240 -1.663 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.367 5.121 -5.144 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.061 5.010 -5.678 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.104 6.463 -6.051 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.832 7.407 -3.937 1.00 1.00 H new ATOM 113 N CYS A 9 -3.480 5.602 -0.528 1.00 1.00 N ATOM 114 CA CYS A 9 -3.951 6.453 0.565 1.00 1.00 C ATOM 115 C CYS A 9 -4.731 5.685 1.608 1.00 1.00 C ATOM 116 O CYS A 9 -5.565 6.285 2.287 1.00 1.00 O ATOM 117 CB CYS A 9 -4.805 7.558 -0.050 1.00 1.00 C ATOM 118 SG CYS A 9 -4.001 7.886 -1.625 1.00 1.00 S ATOM 0 H CYS A 9 -3.218 4.637 -0.329 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.091 6.870 1.090 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.838 7.238 -0.186 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.827 8.446 0.582 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.470 4.384 1.737 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.075 3.572 2.787 1.00 1.00 C HETATM 124 C TS9 A 10 -3.975 3.038 3.706 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.919 2.399 2.176 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.050 1.489 1.527 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.683 1.686 3.246 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.899 3.014 1.116 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.803 3.854 1.844 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.697 2.003 0.305 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.987 1.276 3.978 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.358 2.386 3.739 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.262 0.876 2.802 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.013 1.356 -0.245 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.307 1.399 0.976 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.343 2.529 -0.398 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.244 0.578 1.831 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.298 3.546 0.379 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.439 4.266 1.223 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.758 4.191 3.369 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.869 2.497 3.306 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.089 2.122 4.344 1.00 1.00 C HETATM 144 C BB9 A 11 -0.791 1.491 4.185 1.00 1.00 C HETATM 145 O BB9 A 11 -0.067 1.143 5.117 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.649 2.401 5.631 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.152 3.131 5.414 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.554 2.340 2.349 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.182 2.179 6.590 1.00 1.00 H new ATOM 149 N THR A 12 -0.452 1.313 2.907 1.00 1.00 N ATOM 150 CA THR A 12 0.838 0.735 2.530 1.00 1.00 C ATOM 151 C THR A 12 1.443 1.501 1.355 1.00 1.00 C ATOM 152 CB THR A 12 0.716 -0.767 2.202 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.437 -1.014 1.300 1.00 1.00 O ATOM 154 CG2 THR A 12 0.456 -1.585 3.453 1.00 1.00 C ATOM 0 H THR A 12 -1.050 1.560 2.119 1.00 1.00 H new ATOM 0 HA THR A 12 1.506 0.827 3.386 1.00 1.00 H new ATOM 0 HB THR A 12 1.658 -1.058 1.736 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.375 -2.639 3.188 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.279 -1.449 4.154 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.474 -1.255 3.917 1.00 1.00 H new HETATM 161 N BB9 A 13 2.586 1.237 0.802 1.00 1.00 N HETATM 162 CA BB9 A 13 2.857 2.085 -0.217 1.00 1.00 C HETATM 163 C BB9 A 13 4.142 1.942 -0.986 1.00 1.00 C HETATM 164 CB BB9 A 13 1.841 3.064 -0.450 1.00 1.00 C HETATM 165 SG BB9 A 13 0.600 2.828 0.663 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.252 0.504 1.046 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.866 3.835 -1.220 1.00 1.00 H new HETATM 168 N MH6 A 14 5.193 2.097 0.031 1.00 1.00 N HETATM 169 CA MH6 A 14 6.350 1.571 -0.175 1.00 1.00 C HETATM 170 C MH6 A 14 7.345 1.778 0.898 1.00 1.00 C HETATM 171 CB MH6 A 14 6.790 0.791 -1.345 1.00 1.00 C HETATM 174 N BB9 A 15 8.553 1.328 0.846 1.00 1.00 N HETATM 175 CA BB9 A 15 9.257 1.655 1.952 1.00 1.00 C HETATM 176 C BB9 A 15 10.640 1.276 2.153 1.00 1.00 C HETATM 177 O BB9 A 15 11.302 1.562 3.150 1.00 1.00 O HETATM 178 CB BB9 A 15 8.518 2.414 2.915 1.00 1.00 C HETATM 179 SG BB9 A 15 6.958 2.655 2.324 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.994 0.788 0.102 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.900 2.775 3.870 1.00 1.00 H new HETATM 181 N DHA A 16 11.124 0.565 1.130 1.00 1.00 N HETATM 182 CA DHA A 16 12.497 0.047 0.993 1.00 1.00 C HETATM 183 CB DHA A 16 13.510 0.298 1.810 1.00 1.00 C HETATM 184 C DHA A 16 12.666 -0.806 -0.173 1.00 1.00 C HETATM 185 O DHA A 16 11.682 -0.992 -0.887 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.489 -0.139 1.614 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.364 0.941 2.678 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.413 0.312 0.444 1.00 1.00 H new HETATM 189 N NH2 A 17 13.853 -1.349 -0.425 1.00 1.00 N TER 192 NH2 A 17