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 107:sc= -0.825 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.422 USER MOD Set 1.3: A 10 TS9 OG3 : rot -166:sc= -0.426 USER MOD Single : A 0 QUA O15 : rot 180:sc= -0.0306 USER MOD Single : A 1 ILE N :NH3+ -176:sc= -0.112 (180deg=-0.128) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0965 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.293 -1.171 -0.284 1.00 1.00 O HETATM 2 C11 QUA A 0 0.134 -1.220 0.129 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.024 -1.634 -0.725 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.274 -1.650 -0.191 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.747 -1.987 -2.041 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.278 -2.038 -1.022 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.797 -2.381 -2.870 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.672 -2.050 -0.403 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.098 -2.407 -2.347 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.283 -0.762 -0.531 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.588 -3.115 -1.069 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.517 -2.775 -4.320 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.288 -2.201 -4.782 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.267 -2.809 -3.146 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.442 -4.291 -4.445 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.397 -3.129 -2.590 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.631 -2.903 -0.832 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.640 -4.669 -3.811 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.390 -4.729 -4.132 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.242 -4.561 -5.482 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.555 -2.304 0.651 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.235 -3.416 -3.225 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.183 -2.839 -4.232 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.275 -1.956 -2.419 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.986 -0.800 -1.213 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.131 -2.469 -5.711 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.333 -2.395 -4.934 1.00 1.00 H new ATOM 28 N ILE A 1 -5.283 -4.496 -0.590 1.00 1.00 N ATOM 29 CA ILE A 1 -5.672 -4.725 0.832 1.00 1.00 C ATOM 30 C ILE A 1 -4.457 -5.080 1.685 1.00 1.00 C ATOM 31 O ILE A 1 -4.444 -4.849 2.895 1.00 1.00 O ATOM 32 CB ILE A 1 -6.721 -5.849 0.951 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.290 -7.074 0.136 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.083 -5.345 0.491 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.140 -8.304 0.385 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.116 -4.191 -1.133 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.106 -3.794 1.197 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.798 -6.148 1.996 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.329 -6.825 -0.925 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.252 -7.308 0.370 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.816 -6.147 0.579 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.389 -4.504 1.113 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.020 -5.024 -0.549 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.774 -9.129 -0.227 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.082 -8.579 1.438 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.176 -8.089 0.123 1.00 1.00 H new ATOM 47 N ALA A 2 -3.438 -5.645 1.043 1.00 1.00 N ATOM 48 CA ALA A 2 -2.207 -6.024 1.730 1.00 1.00 C ATOM 49 C ALA A 2 -1.048 -6.144 0.746 1.00 1.00 C ATOM 50 O ALA A 2 -1.050 -7.021 -0.116 1.00 1.00 O ATOM 51 CB ALA A 2 -2.402 -7.334 2.479 1.00 1.00 C ATOM 0 H ALA A 2 -3.441 -5.851 0.044 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.963 -5.241 2.448 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.476 -7.604 2.986 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.198 -7.218 3.214 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.672 -8.120 1.773 1.00 1.00 H new HETATM 57 N DHA A 3 -0.064 -5.254 0.892 1.00 1.00 N HETATM 58 CA DHA A 3 1.138 -5.128 0.045 1.00 1.00 C HETATM 59 CB DHA A 3 1.420 -5.864 -1.019 1.00 1.00 C HETATM 60 C DHA A 3 2.035 -4.074 0.488 1.00 1.00 C HETATM 61 O DHA A 3 1.703 -3.434 1.486 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.340 -5.687 -1.576 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.732 -6.647 -1.338 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.190 -4.636 1.694 1.00 1.00 H new ATOM 65 N ALA A 4 3.156 -3.837 -0.189 1.00 1.00 N ATOM 66 CA ALA A 4 4.060 -2.749 0.173 1.00 1.00 C ATOM 67 C ALA A 4 4.233 -1.779 -0.991 1.00 1.00 C ATOM 68 O ALA A 4 4.523 -2.193 -2.114 1.00 1.00 O ATOM 69 CB ALA A 4 5.408 -3.306 0.605 1.00 1.00 C ATOM 0 H ALA A 4 3.460 -4.386 -0.993 1.00 1.00 H new ATOM 0 HA ALA A 4 3.623 -2.203 1.009 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.072 -2.484 0.872 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.273 -3.958 1.468 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.846 -3.875 -0.215 1.00 1.00 H new ATOM 75 N SER A 5 4.051 -0.485 -0.714 1.00 1.00 N ATOM 76 CA SER A 5 4.191 0.570 -1.781 1.00 1.00 C ATOM 77 C SER A 5 3.157 0.443 -2.802 1.00 1.00 C ATOM 78 CB SER A 5 5.625 0.555 -2.382 1.00 1.00 C ATOM 0 H SER A 5 3.811 -0.125 0.210 1.00 1.00 H new ATOM 0 HA SER A 5 4.044 1.546 -1.318 1.00 1.00 H new HETATM 82 N BB9 A 6 1.956 0.930 -2.760 1.00 1.00 N HETATM 83 CA BB9 A 6 1.241 0.636 -3.869 1.00 1.00 C HETATM 84 C BB9 A 6 -0.129 1.064 -4.066 1.00 1.00 C HETATM 85 O BB9 A 6 -0.805 0.803 -5.063 1.00 1.00 O HETATM 86 CB BB9 A 6 1.950 -0.136 -4.836 1.00 1.00 C HETATM 87 SG BB9 A 6 3.498 -0.432 -4.249 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.533 1.478 -2.011 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.555 -0.477 -5.793 1.00 1.00 H new ATOM 89 N THR A 7 -0.593 1.789 -3.050 1.00 1.00 N ATOM 90 CA THR A 7 -1.948 2.331 -3.048 1.00 1.00 C ATOM 91 C THR A 7 -1.943 3.822 -2.720 1.00 1.00 C ATOM 92 O THR A 7 -0.937 4.362 -2.260 1.00 1.00 O ATOM 93 CB THR A 7 -2.851 1.588 -2.041 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.153 2.186 -2.013 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.250 1.610 -0.644 1.00 1.00 C ATOM 0 H THR A 7 -0.049 2.014 -2.217 1.00 1.00 H new ATOM 0 HA THR A 7 -2.350 2.188 -4.051 1.00 1.00 H new ATOM 0 HB THR A 7 -2.932 0.551 -2.365 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.719 1.707 -1.373 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.908 1.079 0.044 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.274 1.125 -0.660 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.136 2.642 -0.313 1.00 1.00 H new HETATM 103 N DBU A 8 -3.074 4.480 -2.958 1.00 1.00 N HETATM 104 CA DBU A 8 -3.265 5.922 -2.779 1.00 1.00 C HETATM 105 CB DBU A 8 -2.968 6.833 -3.699 1.00 1.00 C HETATM 106 CG DBU A 8 -2.385 6.472 -5.073 1.00 1.00 C HETATM 107 C DBU A 8 -3.827 6.335 -1.469 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.434 5.955 -4.941 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.080 5.822 -5.604 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.226 7.382 -5.651 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.146 7.883 -3.468 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.125 5.504 -0.524 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.619 6.142 0.564 1.00 1.00 C HETATM 115 C BB9 A 9 -5.036 5.459 1.775 1.00 1.00 C HETATM 116 O BB9 A 9 -5.476 6.024 2.776 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.699 7.564 0.426 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.130 7.987 -1.102 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.030 4.488 -0.520 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.066 8.257 1.183 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.898 4.137 1.700 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.216 3.271 2.833 1.00 1.00 C HETATM 122 C TS9 A 10 -3.977 3.108 3.715 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.757 1.882 2.340 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.797 1.285 1.489 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.031 0.974 3.500 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.071 2.152 1.528 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.051 2.584 2.481 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.617 0.963 0.748 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.111 0.813 4.061 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.777 1.430 4.151 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.405 0.018 3.133 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.873 0.629 0.025 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.844 0.149 1.437 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.526 1.258 0.223 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.209 0.541 1.002 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.839 2.894 0.764 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.896 2.769 2.020 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.006 3.732 3.426 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.868 2.550 3.348 1.00 1.00 N HETATM 141 CA BB9 A 11 -1.953 2.552 4.342 1.00 1.00 C HETATM 142 C BB9 A 11 -0.623 1.993 4.204 1.00 1.00 C HETATM 143 O BB9 A 11 0.227 1.989 5.096 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.405 3.157 5.557 1.00 1.00 C HETATM 145 SG BB9 A 11 -3.987 3.687 5.334 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.637 2.140 2.443 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.823 3.258 6.473 1.00 1.00 H new ATOM 147 N THR A 12 -0.405 1.468 2.999 1.00 1.00 N ATOM 148 CA THR A 12 0.887 0.893 2.633 1.00 1.00 C ATOM 149 C THR A 12 1.455 1.608 1.410 1.00 1.00 C ATOM 150 CB THR A 12 0.782 -0.627 2.387 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.257 -0.918 1.366 1.00 1.00 O ATOM 152 CG2 THR A 12 0.358 -1.358 3.652 1.00 1.00 C ATOM 0 H THR A 12 -1.107 1.429 2.260 1.00 1.00 H new ATOM 0 HA THR A 12 1.571 1.038 3.470 1.00 1.00 H new ATOM 0 HB THR A 12 1.766 -0.961 2.059 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.292 -2.427 3.450 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.093 -1.182 4.438 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.615 -0.989 3.976 1.00 1.00 H new HETATM 159 N BB9 A 13 2.578 1.321 0.837 1.00 1.00 N HETATM 160 CA BB9 A 13 2.820 2.123 -0.224 1.00 1.00 C HETATM 161 C BB9 A 13 4.084 1.938 -1.016 1.00 1.00 C HETATM 162 CB BB9 A 13 1.799 3.095 -0.470 1.00 1.00 C HETATM 163 SG BB9 A 13 0.589 2.906 0.687 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.250 0.598 1.094 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.803 3.834 -1.271 1.00 1.00 H new HETATM 166 N MH6 A 14 5.152 2.108 -0.018 1.00 1.00 N HETATM 167 CA MH6 A 14 6.277 1.503 -0.175 1.00 1.00 C HETATM 168 C MH6 A 14 7.281 1.738 0.883 1.00 1.00 C HETATM 169 CB MH6 A 14 6.670 0.608 -1.273 1.00 1.00 C HETATM 172 N BB9 A 15 8.460 1.215 0.877 1.00 1.00 N HETATM 173 CA BB9 A 15 9.176 1.594 1.958 1.00 1.00 C HETATM 174 C BB9 A 15 10.529 1.161 2.213 1.00 1.00 C HETATM 175 O BB9 A 15 11.184 1.494 3.199 1.00 1.00 O HETATM 176 CB BB9 A 15 8.485 2.469 2.846 1.00 1.00 C HETATM 177 SG BB9 A 15 6.943 2.753 2.230 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.873 0.589 0.186 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.887 2.885 3.770 1.00 1.00 H new HETATM 179 N DHA A 16 11.002 0.362 1.257 1.00 1.00 N HETATM 180 CA DHA A 16 12.347 -0.232 1.211 1.00 1.00 C HETATM 181 CB DHA A 16 13.296 -0.065 2.119 1.00 1.00 C HETATM 182 C DHA A 16 12.573 -1.055 0.037 1.00 1.00 C HETATM 183 O DHA A 16 11.649 -1.167 -0.769 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.263 -0.551 1.992 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.110 0.558 2.994 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.336 0.175 0.507 1.00 1.00 H new HETATM 187 N NH2 A 17 13.749 -1.647 -0.124 1.00 1.00 N TER 190 NH2 A 17