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 180:sc= 0.649 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.56 USER MOD Set 1.3: A 10 TS9 OG3 : rot 177:sc= 0.708 USER MOD Single : A 0 QUA O15 : rot -66:sc= 0.385 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.75! (180deg=-3.98!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0508 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.868 -1.355 -0.532 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.226 -1.377 0.031 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.500 -1.749 -0.664 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.666 -1.761 0.040 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.417 -2.070 -2.016 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.784 -2.105 -0.656 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.582 -2.420 -2.701 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.086 -2.133 0.139 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.796 -2.437 -2.004 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.737 -0.857 0.093 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.040 -3.221 -0.425 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.523 -2.787 -4.180 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.337 -2.268 -4.795 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.079 -2.780 -2.644 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.551 -4.304 -4.334 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.108 -3.131 -1.948 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.037 -3.095 -0.002 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.694 -4.738 -3.820 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.471 -4.697 -3.901 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.509 -4.563 -5.392 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.843 -2.368 1.175 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.043 -3.367 -2.457 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.161 -2.736 -3.730 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.457 -2.048 -2.532 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.570 -0.896 0.607 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.372 -1.289 -4.799 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.389 -2.346 -4.674 1.00 1.00 H new ATOM 28 N ILE A 1 -5.538 -4.596 -0.142 1.00 1.00 N ATOM 29 CA ILE A 1 -5.741 -5.047 1.260 1.00 1.00 C ATOM 30 C ILE A 1 -4.419 -5.068 2.019 1.00 1.00 C ATOM 31 O ILE A 1 -4.363 -4.742 3.205 1.00 1.00 O ATOM 32 CB ILE A 1 -6.384 -6.456 1.310 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.513 -7.519 0.601 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.781 -6.419 0.709 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.251 -7.265 -0.879 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.457 -4.362 -0.568 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.417 -4.335 1.734 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.455 -6.747 2.358 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.555 -7.583 1.117 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.997 -8.490 0.706 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.221 -7.415 0.750 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.724 1.274 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.722 -6.091 -0.329 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.632 -8.067 -1.282 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.199 -7.234 -1.416 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.735 -6.313 -0.999 1.00 1.00 H new ATOM 47 N ALA A 2 -3.356 -5.456 1.318 1.00 1.00 N ATOM 48 CA ALA A 2 -2.021 -5.516 1.901 1.00 1.00 C ATOM 49 C ALA A 2 -0.967 -5.703 0.815 1.00 1.00 C ATOM 50 O ALA A 2 -1.021 -6.665 0.049 1.00 1.00 O ATOM 51 CB ALA A 2 -1.934 -6.644 2.921 1.00 1.00 C ATOM 0 H ALA A 2 -3.396 -5.735 0.338 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.829 -4.571 2.410 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.931 -6.674 3.346 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.660 -6.472 3.716 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.149 -7.594 2.432 1.00 1.00 H new HETATM 57 N DHA A 3 -0.009 -4.778 0.766 1.00 1.00 N HETATM 58 CA DHA A 3 1.102 -4.730 -0.186 1.00 1.00 C HETATM 59 CB DHA A 3 1.182 -5.388 -1.331 1.00 1.00 C HETATM 60 C DHA A 3 2.170 -3.869 0.269 1.00 1.00 C HETATM 61 O DHA A 3 2.018 -3.324 1.359 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.062 -5.275 -1.964 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.368 -6.043 -1.641 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.031 -4.228 1.624 1.00 1.00 H new ATOM 65 N ALA A 4 3.233 -3.678 -0.491 1.00 1.00 N ATOM 66 CA ALA A 4 4.299 -2.779 -0.083 1.00 1.00 C ATOM 67 C ALA A 4 4.540 -1.715 -1.143 1.00 1.00 C ATOM 68 O ALA A 4 4.960 -2.025 -2.257 1.00 1.00 O ATOM 69 CB ALA A 4 5.558 -3.575 0.192 1.00 1.00 C ATOM 0 H ALA A 4 3.382 -4.132 -1.392 1.00 1.00 H new ATOM 0 HA ALA A 4 4.004 -2.267 0.833 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.356 -2.899 0.498 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.367 -4.295 0.988 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.858 -4.105 -0.712 1.00 1.00 H new ATOM 75 N SER A 5 4.261 -0.457 -0.788 1.00 1.00 N ATOM 76 CA SER A 5 4.339 0.665 -1.787 1.00 1.00 C ATOM 77 C SER A 5 3.320 0.516 -2.819 1.00 1.00 C ATOM 78 CB SER A 5 5.776 0.783 -2.371 1.00 1.00 C ATOM 0 H SER A 5 3.984 -0.173 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.128 1.605 -1.277 1.00 1.00 H new HETATM 82 N BB9 A 6 2.065 0.831 -2.726 1.00 1.00 N HETATM 83 CA BB9 A 6 1.381 0.567 -3.860 1.00 1.00 C HETATM 84 C BB9 A 6 -0.035 0.833 -4.017 1.00 1.00 C HETATM 85 O BB9 A 6 -0.670 0.630 -5.052 1.00 1.00 O HETATM 86 CB BB9 A 6 2.173 0.005 -4.905 1.00 1.00 C HETATM 87 SG BB9 A 6 3.755 -0.147 -4.350 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.585 1.239 -1.924 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.815 -0.278 -5.895 1.00 1.00 H new ATOM 89 N THR A 7 -0.600 1.310 -2.907 1.00 1.00 N ATOM 90 CA THR A 7 -1.929 1.911 -2.926 1.00 1.00 C ATOM 91 C THR A 7 -1.821 3.417 -2.743 1.00 1.00 C ATOM 92 O THR A 7 -0.739 3.942 -2.476 1.00 1.00 O ATOM 93 CB THR A 7 -2.856 1.320 -1.840 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.150 1.932 -1.914 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.280 1.520 -0.446 1.00 1.00 C ATOM 0 H THR A 7 -0.158 1.291 -1.988 1.00 1.00 H new ATOM 0 HA THR A 7 -2.372 1.684 -3.896 1.00 1.00 H new ATOM 0 HB THR A 7 -2.942 0.249 -2.024 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.732 1.551 -1.224 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.958 1.092 0.293 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.311 1.026 -0.378 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.158 2.586 -0.252 1.00 1.00 H new HETATM 103 N DBU A 8 -2.938 4.112 -2.887 1.00 1.00 N HETATM 104 CA DBU A 8 -3.018 5.572 -2.904 1.00 1.00 C HETATM 105 CB DBU A 8 -2.763 6.303 -3.977 1.00 1.00 C HETATM 106 CG DBU A 8 -2.351 5.673 -5.316 1.00 1.00 C HETATM 107 C DBU A 8 -3.402 6.205 -1.623 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.428 5.108 -5.184 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.139 5.004 -5.661 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.193 6.459 -6.054 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.848 7.388 -3.909 1.00 1.00 H new ATOM 113 N CYS A 9 -3.427 5.549 -0.498 1.00 1.00 N ATOM 114 CA CYS A 9 -3.840 6.400 0.619 1.00 1.00 C ATOM 115 C CYS A 9 -4.650 5.652 1.657 1.00 1.00 C ATOM 116 O CYS A 9 -5.445 6.284 2.354 1.00 1.00 O ATOM 117 CB CYS A 9 -4.640 7.566 0.044 1.00 1.00 C ATOM 118 SG CYS A 9 -3.864 7.873 -1.550 1.00 1.00 S ATOM 0 H CYS A 9 -3.205 4.570 -0.320 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.951 6.757 1.139 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.694 7.312 -0.066 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.589 8.443 0.689 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.456 4.338 1.762 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.098 3.542 2.803 1.00 1.00 C HETATM 124 C TS9 A 10 -4.026 2.940 3.710 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.003 2.424 2.174 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.183 1.500 1.483 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.779 1.711 3.237 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.970 3.116 1.151 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.774 4.026 1.913 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.881 2.175 0.373 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.089 1.249 3.943 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.414 2.423 3.763 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.400 0.940 2.780 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.275 1.474 -0.202 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.513 1.623 1.069 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.508 2.754 -0.305 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.736 0.773 1.129 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.356 3.596 0.389 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.399 4.489 1.316 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.746 4.185 3.399 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.906 2.432 3.304 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.157 1.978 4.335 1.00 1.00 C HETATM 144 C BB9 A 11 -0.853 1.362 4.170 1.00 1.00 C HETATM 145 O BB9 A 11 -0.154 0.957 5.098 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.759 2.155 5.621 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.255 2.900 5.414 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.561 2.350 2.348 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.323 1.858 6.574 1.00 1.00 H new ATOM 149 N THR A 12 -0.478 1.265 2.894 1.00 1.00 N ATOM 150 CA THR A 12 0.822 0.707 2.520 1.00 1.00 C ATOM 151 C THR A 12 1.422 1.483 1.348 1.00 1.00 C ATOM 152 CB THR A 12 0.724 -0.796 2.185 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.444 -1.057 1.306 1.00 1.00 O ATOM 154 CG2 THR A 12 0.506 -1.628 3.437 1.00 1.00 C ATOM 0 H THR A 12 -1.052 1.564 2.106 1.00 1.00 H new ATOM 0 HA THR A 12 1.483 0.807 3.381 1.00 1.00 H new ATOM 0 HB THR A 12 1.661 -1.067 1.699 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.441 -2.682 3.167 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.341 -1.480 4.122 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.421 -1.320 3.922 1.00 1.00 H new HETATM 161 N BB9 A 13 2.580 1.248 0.815 1.00 1.00 N HETATM 162 CA BB9 A 13 2.843 2.096 -0.206 1.00 1.00 C HETATM 163 C BB9 A 13 4.146 1.982 -0.950 1.00 1.00 C HETATM 164 CB BB9 A 13 1.803 3.043 -0.463 1.00 1.00 C HETATM 165 SG BB9 A 13 0.552 2.779 0.631 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.263 0.537 1.076 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.818 3.809 -1.239 1.00 1.00 H new HETATM 168 N MH6 A 14 5.169 2.122 0.098 1.00 1.00 N HETATM 169 CA MH6 A 14 6.333 1.599 -0.077 1.00 1.00 C HETATM 170 C MH6 A 14 7.292 1.793 1.030 1.00 1.00 C HETATM 171 CB MH6 A 14 6.808 0.835 -1.244 1.00 1.00 C HETATM 174 N BB9 A 15 8.497 1.330 1.022 1.00 1.00 N HETATM 175 CA BB9 A 15 9.161 1.651 2.155 1.00 1.00 C HETATM 176 C BB9 A 15 10.532 1.256 2.410 1.00 1.00 C HETATM 177 O BB9 A 15 11.157 1.542 3.429 1.00 1.00 O HETATM 178 CB BB9 A 15 8.395 2.417 3.089 1.00 1.00 C HETATM 179 SG BB9 A 15 6.861 2.674 2.442 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.961 0.784 0.296 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.745 2.775 4.057 1.00 1.00 H new HETATM 181 N DHA A 16 11.049 0.539 1.407 1.00 1.00 N HETATM 182 CA DHA A 16 12.409 -0.027 1.346 1.00 1.00 C HETATM 183 CB DHA A 16 13.335 0.067 2.289 1.00 1.00 C HETATM 184 C DHA A 16 12.672 -0.735 0.104 1.00 1.00 C HETATM 185 O DHA A 16 11.764 -0.781 -0.727 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.313 -0.391 2.140 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.119 0.602 3.214 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.408 0.411 0.624 1.00 1.00 H new HETATM 189 N NH2 A 17 13.859 -1.299 -0.094 1.00 1.00 N TER 192 NH2 A 17