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 110:sc= -0.0647 USER MOD Set 1.2: A 7 THR OG1 : rot 155:sc= -0.554 USER MOD Set 1.3: A 10 TS9 OG3 : rot -161:sc= 0.0759 USER MOD Single : A 0 QUA O15 : rot 180:sc= -0.0726 USER MOD Single : A 1 ILE N :NH3+ -176:sc= -0.152 (180deg=-0.162) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0551 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.343 -1.182 -0.298 1.00 1.00 O HETATM 2 C11 QUA A 0 0.182 -1.216 0.109 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.976 -1.616 -0.751 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.231 -1.590 -0.227 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.696 -1.999 -2.056 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.237 -1.967 -1.061 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.749 -2.380 -2.888 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.636 -1.931 -0.458 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.054 -2.364 -2.378 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.215 -0.634 -0.625 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.566 -2.992 -1.110 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.466 -2.806 -4.328 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.223 -2.264 -4.792 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.227 -2.749 -3.180 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.417 -4.325 -4.421 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.367 -3.035 -2.629 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.606 -2.759 -0.882 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.627 -4.704 -3.773 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.374 -4.740 -4.106 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.215 -4.620 -5.451 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.539 -2.159 0.603 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.207 -3.314 -3.265 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.136 -2.795 -4.265 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.330 -2.002 -2.424 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.943 -0.683 -1.279 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.065 -2.553 -5.715 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.270 -2.422 -4.956 1.00 1.00 H new ATOM 28 N ILE A 1 -5.282 -4.369 -0.607 1.00 1.00 N ATOM 29 CA ILE A 1 -5.702 -4.577 0.809 1.00 1.00 C ATOM 30 C ILE A 1 -4.521 -5.008 1.675 1.00 1.00 C ATOM 31 O ILE A 1 -4.535 -4.833 2.893 1.00 1.00 O ATOM 32 CB ILE A 1 -6.824 -5.633 0.913 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.469 -6.876 0.086 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.146 -5.037 0.452 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.432 -8.030 0.273 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.088 -4.012 -1.159 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.082 -3.622 1.173 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.926 -5.937 1.955 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.443 -6.604 -0.969 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.465 -7.205 0.355 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.931 -5.789 0.529 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.399 -4.183 1.080 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.056 -4.711 -0.584 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.115 -8.872 -0.343 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.441 -8.330 1.321 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.434 -7.720 -0.024 1.00 1.00 H new ATOM 47 N ALA A 2 -3.501 -5.572 1.031 1.00 1.00 N ATOM 48 CA ALA A 2 -2.293 -6.004 1.729 1.00 1.00 C ATOM 49 C ALA A 2 -1.121 -6.135 0.759 1.00 1.00 C ATOM 50 O ALA A 2 -1.129 -6.998 -0.117 1.00 1.00 O ATOM 51 CB ALA A 2 -2.539 -7.326 2.445 1.00 1.00 C ATOM 0 H ALA A 2 -3.488 -5.740 0.025 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.038 -5.246 2.470 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.630 -7.635 2.961 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.343 -7.203 3.170 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.820 -8.087 1.717 1.00 1.00 H new HETATM 57 N DHA A 3 -0.118 -5.270 0.934 1.00 1.00 N HETATM 58 CA DHA A 3 1.094 -5.149 0.098 1.00 1.00 C HETATM 59 CB DHA A 3 1.393 -5.900 -0.951 1.00 1.00 C HETATM 60 C DHA A 3 1.980 -4.082 0.537 1.00 1.00 C HETATM 61 O DHA A 3 1.630 -3.432 1.522 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.318 -5.725 -1.500 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.714 -6.693 -1.265 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.257 -4.641 1.724 1.00 1.00 H new ATOM 65 N ALA A 4 3.105 -3.839 -0.135 1.00 1.00 N ATOM 66 CA ALA A 4 3.994 -2.735 0.224 1.00 1.00 C ATOM 67 C ALA A 4 4.184 -1.783 -0.954 1.00 1.00 C ATOM 68 O ALA A 4 4.458 -2.217 -2.073 1.00 1.00 O ATOM 69 CB ALA A 4 5.338 -3.271 0.693 1.00 1.00 C ATOM 0 H ALA A 4 3.422 -4.392 -0.931 1.00 1.00 H new ATOM 0 HA ALA A 4 3.533 -2.178 1.040 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.990 -2.438 0.957 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.191 -3.908 1.565 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.797 -3.852 -0.107 1.00 1.00 H new ATOM 75 N SER A 5 4.037 -0.481 -0.690 1.00 1.00 N ATOM 76 CA SER A 5 4.189 0.556 -1.773 1.00 1.00 C ATOM 77 C SER A 5 3.154 0.425 -2.792 1.00 1.00 C ATOM 78 CB SER A 5 5.622 0.517 -2.374 1.00 1.00 C ATOM 0 H SER A 5 3.818 -0.104 0.232 1.00 1.00 H new ATOM 0 HA SER A 5 4.053 1.540 -1.324 1.00 1.00 H new HETATM 82 N BB9 A 6 1.953 0.909 -2.748 1.00 1.00 N HETATM 83 CA BB9 A 6 1.236 0.612 -3.854 1.00 1.00 C HETATM 84 C BB9 A 6 -0.134 1.037 -4.051 1.00 1.00 C HETATM 85 O BB9 A 6 -0.809 0.778 -5.047 1.00 1.00 O HETATM 86 CB BB9 A 6 1.944 -0.161 -4.822 1.00 1.00 C HETATM 87 SG BB9 A 6 3.494 -0.454 -4.236 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.532 1.459 -1.999 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.548 -0.503 -5.778 1.00 1.00 H new ATOM 89 N THR A 7 -0.601 1.752 -3.029 1.00 1.00 N ATOM 90 CA THR A 7 -1.963 2.278 -3.015 1.00 1.00 C ATOM 91 C THR A 7 -1.971 3.783 -2.762 1.00 1.00 C ATOM 92 O THR A 7 -0.946 4.369 -2.412 1.00 1.00 O ATOM 93 CB THR A 7 -2.829 1.575 -1.948 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.135 2.164 -1.904 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.184 1.658 -0.571 1.00 1.00 C ATOM 0 H THR A 7 -0.054 1.980 -2.199 1.00 1.00 H new ATOM 0 HA THR A 7 -2.389 2.080 -3.999 1.00 1.00 H new ATOM 0 HB THR A 7 -2.913 0.524 -2.226 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.778 1.509 -1.562 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.818 1.154 0.159 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.207 1.176 -0.597 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.065 2.704 -0.287 1.00 1.00 H new HETATM 103 N DBU A 8 -3.134 4.401 -2.943 1.00 1.00 N HETATM 104 CA DBU A 8 -3.360 5.841 -2.792 1.00 1.00 C HETATM 105 CB DBU A 8 -3.133 6.736 -3.746 1.00 1.00 C HETATM 106 CG DBU A 8 -2.599 6.358 -5.135 1.00 1.00 C HETATM 107 C DBU A 8 -3.875 6.267 -1.469 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.627 5.875 -5.032 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.295 5.673 -5.619 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.495 7.257 -5.742 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.335 7.786 -3.534 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.155 5.443 -0.514 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.605 6.089 0.586 1.00 1.00 C HETATM 115 C BB9 A 9 -4.996 5.410 1.806 1.00 1.00 C HETATM 116 O BB9 A 9 -5.402 5.980 2.820 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.668 7.512 0.448 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.141 7.925 -1.096 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.077 4.426 -0.512 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.002 8.211 1.215 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.876 4.088 1.725 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.244 3.218 2.837 1.00 1.00 C HETATM 122 C TS9 A 10 -4.026 2.977 3.732 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.852 1.869 2.313 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.878 1.190 1.541 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.287 1.002 3.454 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.072 2.232 1.396 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.001 2.938 2.228 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.783 1.049 0.749 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.429 0.777 4.088 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.044 1.524 4.039 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.705 0.073 3.066 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.080 0.501 0.122 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.169 0.388 1.525 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.609 1.411 0.137 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.318 0.527 0.969 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.691 2.815 0.558 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.787 3.191 1.700 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.014 3.708 3.433 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.900 2.469 3.345 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.013 2.382 4.365 1.00 1.00 C HETATM 142 C BB9 A 11 -0.671 1.852 4.220 1.00 1.00 C HETATM 143 O BB9 A 11 0.145 1.772 5.138 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.509 2.860 5.617 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.091 3.394 5.399 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.637 2.152 2.412 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.956 2.876 6.556 1.00 1.00 H new ATOM 147 N THR A 12 -0.400 1.449 2.980 1.00 1.00 N ATOM 148 CA THR A 12 0.906 0.897 2.625 1.00 1.00 C ATOM 149 C THR A 12 1.479 1.628 1.413 1.00 1.00 C ATOM 150 CB THR A 12 0.824 -0.621 2.367 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.212 -0.914 1.345 1.00 1.00 O ATOM 152 CG2 THR A 12 0.413 -1.372 3.623 1.00 1.00 C ATOM 0 H THR A 12 -1.064 1.494 2.207 1.00 1.00 H new ATOM 0 HA THR A 12 1.578 1.048 3.470 1.00 1.00 H new ATOM 0 HB THR A 12 1.813 -0.938 2.037 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.364 -2.440 3.409 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.145 -1.193 4.410 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.566 -1.023 3.952 1.00 1.00 H new HETATM 159 N BB9 A 13 2.588 1.324 0.821 1.00 1.00 N HETATM 160 CA BB9 A 13 2.842 2.144 -0.222 1.00 1.00 C HETATM 161 C BB9 A 13 4.093 1.942 -1.032 1.00 1.00 C HETATM 162 CB BB9 A 13 1.847 3.148 -0.435 1.00 1.00 C HETATM 163 SG BB9 A 13 0.643 2.967 0.730 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.242 0.576 1.053 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.864 3.904 -1.220 1.00 1.00 H new HETATM 166 N MH6 A 14 5.178 2.138 -0.054 1.00 1.00 N HETATM 167 CA MH6 A 14 6.295 1.516 -0.199 1.00 1.00 C HETATM 168 C MH6 A 14 7.314 1.787 0.836 1.00 1.00 C HETATM 169 CB MH6 A 14 6.666 0.576 -1.266 1.00 1.00 C HETATM 172 N BB9 A 15 8.484 1.239 0.848 1.00 1.00 N HETATM 173 CA BB9 A 15 9.216 1.660 1.902 1.00 1.00 C HETATM 174 C BB9 A 15 10.564 1.212 2.170 1.00 1.00 C HETATM 175 O BB9 A 15 11.239 1.595 3.124 1.00 1.00 O HETATM 176 CB BB9 A 15 8.551 2.595 2.748 1.00 1.00 C HETATM 177 SG BB9 A 15 7.010 2.878 2.130 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.878 0.568 0.188 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.970 3.051 3.645 1.00 1.00 H new HETATM 179 N DHA A 16 10.999 0.331 1.271 1.00 1.00 N HETATM 180 CA DHA A 16 12.317 -0.323 1.270 1.00 1.00 C HETATM 181 CB DHA A 16 13.290 -0.106 2.141 1.00 1.00 C HETATM 182 C DHA A 16 12.484 -1.276 0.188 1.00 1.00 C HETATM 183 O DHA A 16 11.540 -1.431 -0.588 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.233 -0.646 2.051 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.148 0.612 2.948 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.312 0.096 0.554 1.00 1.00 H new HETATM 187 N NH2 A 17 13.627 -1.940 0.078 1.00 1.00 N TER 190 NH2 A 17