USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=5 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 75:sc= -0.354 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.111 USER MOD Set 1.3: A 10 TS9 OG3 : rot -176:sc= 0.216 USER MOD Single : A 0 QUA O15 : rot 180:sc=-0.00224 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.0768 (180deg=-0.0768) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.11 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.317 -1.147 -0.280 1.00 1.00 O HETATM 2 C11 QUA A 0 0.165 -1.212 0.151 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.999 -1.637 -0.686 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.239 -1.673 -0.131 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.741 -1.980 -2.006 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.252 -2.069 -0.946 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.799 -2.384 -2.820 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.633 -2.100 -0.299 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.092 -2.429 -2.274 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.251 -0.814 -0.389 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.561 -3.157 -0.959 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.537 -2.765 -4.276 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.336 -2.151 -4.760 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.269 -2.842 -3.055 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.413 -4.276 -4.402 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.388 -3.171 -2.483 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.600 -2.939 -0.710 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.586 -4.626 -3.785 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.338 -4.746 -4.069 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.226 -4.540 -5.443 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.491 -2.375 0.746 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.232 -3.467 -3.107 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.200 -2.873 -4.142 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.274 -1.934 -2.401 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.560 -0.663 -1.307 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.189 -2.411 -5.693 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.377 -2.411 -4.874 1.00 1.00 H new ATOM 28 N ILE A 1 -5.264 -4.541 -0.486 1.00 1.00 N ATOM 29 CA ILE A 1 -5.637 -4.769 0.940 1.00 1.00 C ATOM 30 C ILE A 1 -4.419 -5.165 1.768 1.00 1.00 C ATOM 31 O ILE A 1 -4.383 -4.953 2.980 1.00 1.00 O ATOM 32 CB ILE A 1 -6.720 -5.861 1.071 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.387 -7.054 0.165 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.089 -5.289 0.730 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.233 -8.281 0.435 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.110 -4.273 -1.028 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.038 -3.829 1.319 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.742 -6.212 2.103 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.517 -6.756 -0.875 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.336 -7.313 0.293 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.844 -6.070 0.826 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.322 -4.472 1.413 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.082 -4.915 -0.294 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.940 -9.082 -0.244 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.085 -8.606 1.465 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.284 -8.040 0.278 1.00 1.00 H new ATOM 47 N ALA A 2 -3.422 -5.742 1.101 1.00 1.00 N ATOM 48 CA ALA A 2 -2.186 -6.150 1.763 1.00 1.00 C ATOM 49 C ALA A 2 -1.035 -6.237 0.764 1.00 1.00 C ATOM 50 O ALA A 2 -1.018 -7.117 -0.096 1.00 1.00 O ATOM 51 CB ALA A 2 -2.382 -7.485 2.465 1.00 1.00 C ATOM 0 H ALA A 2 -3.447 -5.938 0.100 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.931 -5.395 2.507 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.453 -7.778 2.955 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.172 -7.392 3.211 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.662 -8.243 1.733 1.00 1.00 H new HETATM 57 N DHA A 3 -0.076 -5.316 0.898 1.00 1.00 N HETATM 58 CA DHA A 3 1.109 -5.149 0.035 1.00 1.00 C HETATM 59 CB DHA A 3 1.389 -5.860 -1.049 1.00 1.00 C HETATM 60 C DHA A 3 1.994 -4.087 0.485 1.00 1.00 C HETATM 61 O DHA A 3 1.666 -3.475 1.501 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.296 -5.653 -1.617 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.712 -6.651 -1.372 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.202 -4.716 1.713 1.00 1.00 H new ATOM 65 N ALA A 4 3.099 -3.812 -0.206 1.00 1.00 N ATOM 66 CA ALA A 4 3.984 -2.710 0.164 1.00 1.00 C ATOM 67 C ALA A 4 4.173 -1.748 -1.005 1.00 1.00 C ATOM 68 O ALA A 4 4.454 -2.172 -2.126 1.00 1.00 O ATOM 69 CB ALA A 4 5.331 -3.247 0.630 1.00 1.00 C ATOM 0 H ALA A 4 3.403 -4.338 -1.026 1.00 1.00 H new ATOM 0 HA ALA A 4 3.521 -2.162 0.985 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.980 -2.415 0.902 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.185 -3.892 1.496 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.793 -3.819 -0.175 1.00 1.00 H new ATOM 75 N SER A 5 4.015 -0.451 -0.732 1.00 1.00 N ATOM 76 CA SER A 5 4.179 0.599 -1.801 1.00 1.00 C ATOM 77 C SER A 5 3.148 0.489 -2.828 1.00 1.00 C ATOM 78 CB SER A 5 5.618 0.559 -2.389 1.00 1.00 C ATOM 0 H SER A 5 3.779 -0.085 0.190 1.00 1.00 H new ATOM 0 HA SER A 5 4.044 1.579 -1.343 1.00 1.00 H new HETATM 82 N BB9 A 6 1.951 0.982 -2.782 1.00 1.00 N HETATM 83 CA BB9 A 6 1.235 0.707 -3.893 1.00 1.00 C HETATM 84 C BB9 A 6 -0.132 1.151 -4.083 1.00 1.00 C HETATM 85 O BB9 A 6 -0.814 0.906 -5.079 1.00 1.00 O HETATM 86 CB BB9 A 6 1.938 -0.059 -4.870 1.00 1.00 C HETATM 87 SG BB9 A 6 3.485 -0.374 -4.283 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.533 1.526 -2.027 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.542 -0.385 -5.832 1.00 1.00 H new ATOM 89 N THR A 7 -0.583 1.869 -3.057 1.00 1.00 N ATOM 90 CA THR A 7 -1.934 2.421 -3.038 1.00 1.00 C ATOM 91 C THR A 7 -1.920 3.894 -2.635 1.00 1.00 C ATOM 92 O THR A 7 -0.975 4.366 -2.003 1.00 1.00 O ATOM 93 CB THR A 7 -2.850 1.637 -2.075 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.144 2.249 -2.019 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.252 1.572 -0.677 1.00 1.00 C ATOM 0 H THR A 7 -0.031 2.082 -2.226 1.00 1.00 H new ATOM 0 HA THR A 7 -2.329 2.331 -4.050 1.00 1.00 H new ATOM 0 HB THR A 7 -2.945 0.620 -2.455 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.719 1.744 -1.407 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.920 1.014 -0.021 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.284 1.073 -0.718 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.124 2.582 -0.289 1.00 1.00 H new HETATM 103 N DBU A 8 -2.972 4.615 -3.005 1.00 1.00 N HETATM 104 CA DBU A 8 -3.141 6.051 -2.762 1.00 1.00 C HETATM 105 CB DBU A 8 -2.798 7.002 -3.627 1.00 1.00 C HETATM 106 CG DBU A 8 -2.179 6.700 -5.000 1.00 1.00 C HETATM 107 C DBU A 8 -3.734 6.411 -1.452 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.243 6.159 -4.866 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.869 6.092 -5.584 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -1.985 7.635 -5.525 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.964 8.043 -3.349 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.073 5.544 -0.552 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.587 6.143 0.549 1.00 1.00 C HETATM 115 C BB9 A 9 -5.048 5.416 1.717 1.00 1.00 C HETATM 116 O BB9 A 9 -5.520 5.946 2.725 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.639 7.571 0.472 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.021 8.052 -1.018 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -3.994 4.528 -0.590 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.016 8.236 1.249 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.911 4.097 1.599 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.261 3.192 2.691 1.00 1.00 C HETATM 122 C TS9 A 10 -4.051 3.011 3.610 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.770 1.814 2.134 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.791 1.274 1.267 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.036 0.851 3.252 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.082 2.092 1.324 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.094 2.398 2.291 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.559 0.946 0.440 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.117 0.684 3.814 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.797 1.264 3.914 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.387 -0.095 2.841 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.789 0.707 -0.293 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.757 0.069 1.056 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.473 1.241 -0.076 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.127 0.443 0.872 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.875 2.906 0.629 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.940 2.583 1.832 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.076 3.626 3.270 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.918 2.497 3.259 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.039 2.469 4.287 1.00 1.00 C HETATM 142 C BB9 A 11 -0.692 1.945 4.173 1.00 1.00 C HETATM 143 O BB9 A 11 0.124 1.917 5.094 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.549 3.005 5.511 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.135 3.510 5.255 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.645 2.137 2.345 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.003 3.075 6.452 1.00 1.00 H new ATOM 147 N THR A 12 -0.419 1.483 2.954 1.00 1.00 N ATOM 148 CA THR A 12 0.896 0.942 2.616 1.00 1.00 C ATOM 149 C THR A 12 1.461 1.655 1.390 1.00 1.00 C ATOM 150 CB THR A 12 0.837 -0.585 2.389 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.212 -0.917 1.393 1.00 1.00 O ATOM 152 CG2 THR A 12 0.464 -1.317 3.668 1.00 1.00 C ATOM 0 H THR A 12 -1.089 1.472 2.185 1.00 1.00 H new ATOM 0 HA THR A 12 1.563 1.120 3.460 1.00 1.00 H new ATOM 0 HB THR A 12 1.825 -0.891 2.046 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.430 -2.390 3.477 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.208 -1.109 4.437 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.514 -0.978 4.009 1.00 1.00 H new HETATM 159 N BB9 A 13 2.582 1.365 0.815 1.00 1.00 N HETATM 160 CA BB9 A 13 2.824 2.165 -0.247 1.00 1.00 C HETATM 161 C BB9 A 13 4.086 1.971 -1.037 1.00 1.00 C HETATM 162 CB BB9 A 13 1.807 3.138 -0.494 1.00 1.00 C HETATM 163 SG BB9 A 13 0.598 2.955 0.665 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.253 0.640 1.071 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.813 3.875 -1.297 1.00 1.00 H new HETATM 166 N MH6 A 14 5.156 2.133 -0.039 1.00 1.00 N HETATM 167 CA MH6 A 14 6.270 1.506 -0.183 1.00 1.00 C HETATM 168 C MH6 A 14 7.275 1.740 0.874 1.00 1.00 C HETATM 169 CB MH6 A 14 6.651 0.591 -1.269 1.00 1.00 C HETATM 172 N BB9 A 15 8.437 1.179 0.887 1.00 1.00 N HETATM 173 CA BB9 A 15 9.164 1.561 1.959 1.00 1.00 C HETATM 174 C BB9 A 15 10.506 1.081 2.218 1.00 1.00 C HETATM 175 O BB9 A 15 11.188 1.417 3.184 1.00 1.00 O HETATM 176 CB BB9 A 15 8.495 2.484 2.825 1.00 1.00 C HETATM 177 SG BB9 A 15 6.964 2.798 2.193 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.829 0.522 0.213 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.906 2.912 3.739 1.00 1.00 H new HETATM 179 N DHA A 16 10.923 0.225 1.281 1.00 1.00 N HETATM 180 CA DHA A 16 12.230 -0.459 1.235 1.00 1.00 C HETATM 181 CB DHA A 16 13.183 -0.368 2.156 1.00 1.00 C HETATM 182 C DHA A 16 12.392 -1.276 0.038 1.00 1.00 C HETATM 183 O DHA A 16 11.452 -1.296 -0.759 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.117 -0.915 2.029 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.031 0.254 3.038 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.252 0.094 0.524 1.00 1.00 H new HETATM 187 N NH2 A 17 13.514 -1.962 -0.165 1.00 1.00 N TER 190 NH2 A 17