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 -10:sc= -0.302 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.455 USER MOD Set 1.3: A 10 TS9 OG3 : rot 176:sc= 0.563 USER MOD Single : A 0 QUA O15 : rot 180:sc= -0.0101 USER MOD Single : A 1 ILE N :NH3+ -169:sc= -0.104 (180deg=-0.187) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0863 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.323 -1.137 -0.276 1.00 1.00 O HETATM 2 C11 QUA A 0 0.171 -1.198 0.155 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.994 -1.615 -0.686 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.239 -1.630 -0.139 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.729 -1.974 -2.000 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.252 -2.022 -0.960 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.786 -2.371 -2.820 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.640 -2.032 -0.329 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.083 -2.394 -2.284 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.251 -0.743 -0.452 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.564 -3.096 -0.985 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.517 -2.770 -4.270 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.275 -2.227 -4.732 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.259 -2.799 -3.072 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.477 -4.287 -4.394 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.383 -3.117 -2.508 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.604 -2.879 -0.742 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.683 -4.683 -3.760 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.434 -4.703 -4.080 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.285 -4.562 -5.431 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.513 -2.286 0.723 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.225 -3.408 -3.136 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.183 -2.833 -4.159 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.290 -1.946 -2.386 1.00 1.00 H new HETATM 0 H16 QUA A 0 -4.587 -0.095 -0.769 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.125 -2.498 -5.662 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.324 -2.369 -4.883 1.00 1.00 H new ATOM 28 N ILE A 1 -5.261 -4.478 -0.504 1.00 1.00 N ATOM 29 CA ILE A 1 -5.649 -4.705 0.918 1.00 1.00 C ATOM 30 C ILE A 1 -4.439 -5.100 1.760 1.00 1.00 C ATOM 31 O ILE A 1 -4.417 -4.891 2.974 1.00 1.00 O ATOM 32 CB ILE A 1 -6.736 -5.796 1.037 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.309 -7.068 0.293 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.060 -5.273 0.496 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.261 -8.232 0.478 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.052 -4.034 -1.013 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.053 -3.765 1.294 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.865 -6.049 2.089 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.225 -6.845 -0.771 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.317 -7.363 0.636 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.821 -6.049 0.584 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.367 -4.398 1.068 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.942 -4.998 -0.552 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.893 -9.095 -0.077 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.327 -8.483 1.537 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.249 -7.957 0.108 1.00 1.00 H new ATOM 47 N ALA A 2 -3.434 -5.672 1.102 1.00 1.00 N ATOM 48 CA ALA A 2 -2.202 -6.074 1.774 1.00 1.00 C ATOM 49 C ALA A 2 -1.050 -6.175 0.780 1.00 1.00 C ATOM 50 O ALA A 2 -1.048 -7.050 -0.086 1.00 1.00 O ATOM 51 CB ALA A 2 -2.401 -7.399 2.493 1.00 1.00 C ATOM 0 H ALA A 2 -3.449 -5.868 0.101 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.949 -5.311 2.510 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.474 -7.686 2.990 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.193 -7.295 3.235 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.679 -8.167 1.771 1.00 1.00 H new HETATM 57 N DHA A 3 -0.073 -5.274 0.920 1.00 1.00 N HETATM 58 CA DHA A 3 1.117 -5.131 0.059 1.00 1.00 C HETATM 59 CB DHA A 3 1.393 -5.859 -1.014 1.00 1.00 C HETATM 60 C DHA A 3 2.015 -4.074 0.498 1.00 1.00 C HETATM 61 O DHA A 3 1.693 -3.447 1.508 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.304 -5.670 -1.582 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.709 -6.647 -1.329 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.195 -4.662 1.727 1.00 1.00 H new ATOM 65 N ALA A 4 3.123 -3.819 -0.196 1.00 1.00 N ATOM 66 CA ALA A 4 4.027 -2.730 0.167 1.00 1.00 C ATOM 67 C ALA A 4 4.216 -1.764 -0.999 1.00 1.00 C ATOM 68 O ALA A 4 4.511 -2.183 -2.117 1.00 1.00 O ATOM 69 CB ALA A 4 5.370 -3.288 0.613 1.00 1.00 C ATOM 0 H ALA A 4 3.416 -4.353 -1.014 1.00 1.00 H new ATOM 0 HA ALA A 4 3.581 -2.179 0.995 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.035 -2.467 0.881 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.226 -3.935 1.478 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.813 -3.863 -0.200 1.00 1.00 H new ATOM 75 N SER A 5 4.042 -0.469 -0.725 1.00 1.00 N ATOM 76 CA SER A 5 4.197 0.585 -1.791 1.00 1.00 C ATOM 77 C SER A 5 3.161 0.469 -2.813 1.00 1.00 C ATOM 78 CB SER A 5 5.631 0.552 -2.393 1.00 1.00 C ATOM 0 H SER A 5 3.799 -0.107 0.197 1.00 1.00 H new ATOM 0 HA SER A 5 4.063 1.562 -1.327 1.00 1.00 H new HETATM 82 N BB9 A 6 1.972 0.985 -2.779 1.00 1.00 N HETATM 83 CA BB9 A 6 1.251 0.691 -3.885 1.00 1.00 C HETATM 84 C BB9 A 6 -0.109 1.146 -4.093 1.00 1.00 C HETATM 85 O BB9 A 6 -0.787 0.882 -5.086 1.00 1.00 O HETATM 86 CB BB9 A 6 1.943 -0.111 -4.838 1.00 1.00 C HETATM 87 SG BB9 A 6 3.484 -0.436 -4.245 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.561 1.554 -2.039 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.542 -0.456 -5.791 1.00 1.00 H new ATOM 89 N THR A 7 -0.561 1.896 -3.091 1.00 1.00 N ATOM 90 CA THR A 7 -1.917 2.439 -3.091 1.00 1.00 C ATOM 91 C THR A 7 -1.918 3.930 -2.762 1.00 1.00 C ATOM 92 O THR A 7 -0.910 4.479 -2.317 1.00 1.00 O ATOM 93 CB THR A 7 -2.822 1.693 -2.089 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.119 2.301 -2.049 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.214 1.692 -0.691 1.00 1.00 C ATOM 0 H THR A 7 -0.009 2.141 -2.269 1.00 1.00 H new ATOM 0 HA THR A 7 -2.313 2.298 -4.097 1.00 1.00 H new ATOM 0 HB THR A 7 -2.914 0.660 -2.425 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.687 1.819 -1.412 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.875 1.159 -0.007 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.243 1.197 -0.717 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.089 2.719 -0.348 1.00 1.00 H new HETATM 103 N DBU A 8 -3.057 4.579 -2.986 1.00 1.00 N HETATM 104 CA DBU A 8 -3.271 6.014 -2.772 1.00 1.00 C HETATM 105 CB DBU A 8 -2.965 6.956 -3.658 1.00 1.00 C HETATM 106 CG DBU A 8 -2.346 6.644 -5.028 1.00 1.00 C HETATM 107 C DBU A 8 -3.868 6.380 -1.465 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.392 6.136 -4.889 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.020 6.001 -5.594 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.186 7.573 -5.575 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.162 7.997 -3.401 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.165 5.517 -0.548 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.698 6.114 0.544 1.00 1.00 C HETATM 115 C BB9 A 9 -5.122 5.387 1.725 1.00 1.00 C HETATM 116 O BB9 A 9 -5.611 5.914 2.726 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.812 7.537 0.440 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.221 8.015 -1.062 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.044 4.504 -0.568 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.214 8.200 1.206 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.929 4.074 1.626 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.267 3.168 2.720 1.00 1.00 C HETATM 122 C TS9 A 10 -4.051 2.981 3.633 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.789 1.796 2.166 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.834 1.264 1.267 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.025 0.823 3.281 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.125 2.081 1.393 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.107 2.388 2.391 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.634 0.942 0.519 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.092 0.651 3.818 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.769 1.229 3.967 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.386 -0.120 2.871 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.887 0.702 -0.238 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.819 0.064 1.137 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.561 1.244 0.031 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.126 0.378 0.966 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.934 2.895 0.693 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.966 2.577 1.958 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.073 3.606 3.309 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.916 2.472 3.275 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.036 2.438 4.303 1.00 1.00 C HETATM 142 C BB9 A 11 -0.687 1.919 4.188 1.00 1.00 C HETATM 143 O BB9 A 11 0.125 1.881 5.113 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.546 2.963 5.531 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.132 3.467 5.281 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.642 2.120 2.358 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.999 3.026 6.472 1.00 1.00 H new ATOM 147 N THR A 12 -0.405 1.476 2.965 1.00 1.00 N ATOM 148 CA THR A 12 0.910 0.934 2.630 1.00 1.00 C ATOM 149 C THR A 12 1.482 1.650 1.409 1.00 1.00 C ATOM 150 CB THR A 12 0.849 -0.589 2.396 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.203 -0.914 1.400 1.00 1.00 O ATOM 152 CG2 THR A 12 0.478 -1.327 3.671 1.00 1.00 C ATOM 0 H THR A 12 -1.068 1.482 2.190 1.00 1.00 H new ATOM 0 HA THR A 12 1.573 1.107 3.478 1.00 1.00 H new ATOM 0 HB THR A 12 1.836 -0.895 2.050 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.443 -2.399 3.474 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.224 -1.123 4.439 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.499 -0.989 4.016 1.00 1.00 H new HETATM 159 N BB9 A 13 2.600 1.351 0.829 1.00 1.00 N HETATM 160 CA BB9 A 13 2.850 2.155 -0.227 1.00 1.00 C HETATM 161 C BB9 A 13 4.110 1.953 -1.022 1.00 1.00 C HETATM 162 CB BB9 A 13 1.843 3.142 -0.465 1.00 1.00 C HETATM 163 SG BB9 A 13 0.633 2.964 0.694 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.263 0.617 1.079 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.856 3.885 -1.262 1.00 1.00 H new HETATM 166 N MH6 A 14 5.183 2.103 -0.024 1.00 1.00 N HETATM 167 CA MH6 A 14 6.298 1.480 -0.183 1.00 1.00 C HETATM 168 C MH6 A 14 7.308 1.696 0.872 1.00 1.00 C HETATM 169 CB MH6 A 14 6.675 0.582 -1.284 1.00 1.00 C HETATM 172 N BB9 A 15 8.480 1.158 0.855 1.00 1.00 N HETATM 173 CA BB9 A 15 9.204 1.517 1.936 1.00 1.00 C HETATM 174 C BB9 A 15 10.553 1.064 2.179 1.00 1.00 C HETATM 175 O BB9 A 15 11.219 1.377 3.165 1.00 1.00 O HETATM 176 CB BB9 A 15 8.529 2.393 2.836 1.00 1.00 C HETATM 177 SG BB9 A 15 6.987 2.701 2.230 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.883 0.534 0.156 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.941 2.796 3.761 1.00 1.00 H new HETATM 179 N DHA A 16 11.004 0.263 1.215 1.00 1.00 N HETATM 180 CA DHA A 16 12.347 -0.334 1.145 1.00 1.00 C HETATM 181 CB DHA A 16 13.346 -0.084 1.976 1.00 1.00 C HETATM 182 C DHA A 16 12.505 -1.266 0.044 1.00 1.00 C HETATM 183 O DHA A 16 11.536 -1.452 -0.692 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.307 -0.580 1.838 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.208 0.618 2.798 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.296 0.008 0.527 1.00 1.00 H new HETATM 187 N NH2 A 17 13.672 -1.875 -0.127 1.00 1.00 N TER 190 NH2 A 17