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= 0.555 USER MOD Set 1.2: A 7 THR OG1 : rot -154:sc= -0.453 USER MOD Set 1.3: A 10 TS9 OG3 : rot 174:sc= 0.509 USER MOD Single : A 0 QUA O15 : rot -69:sc= 0.506 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.83! (180deg=-4.05!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0621 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.922 -1.354 -0.494 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.185 -1.364 0.046 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.444 -1.741 -0.673 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.626 -1.745 0.006 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.331 -2.076 -2.018 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.729 -2.095 -0.713 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.480 -2.432 -2.726 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.047 -2.113 0.052 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.709 -2.441 -2.057 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.695 -0.837 -0.020 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.991 -3.205 -0.525 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.386 -2.815 -4.199 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.183 -2.309 -4.792 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.977 -2.789 -2.725 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.416 -4.335 -4.333 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.023 -3.131 -2.049 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.997 -3.072 -0.127 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.573 -4.765 -3.792 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.348 -4.719 -3.917 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.349 -4.609 -5.386 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.827 -2.339 1.095 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.946 -3.371 -2.577 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.033 -2.757 -3.813 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.359 -2.061 -2.512 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.539 -0.870 0.476 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.238 -1.333 -4.861 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.236 -2.375 -4.720 1.00 1.00 H new ATOM 28 N ILE A 1 -5.499 -4.579 -0.217 1.00 1.00 N ATOM 29 CA ILE A 1 -5.733 -5.012 1.183 1.00 1.00 C ATOM 30 C ILE A 1 -4.428 -5.029 1.973 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.671 3.150 1.00 1.00 O ATOM 32 CB ILE A 1 -6.385 -6.417 1.236 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.514 -7.489 0.541 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.777 -6.374 0.623 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.239 -7.246 -0.938 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.408 -4.347 -0.665 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.415 -4.291 1.634 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.467 -6.703 2.285 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.560 -7.554 1.065 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.004 -8.457 0.648 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.224 -7.367 0.666 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.398 -5.672 1.179 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.707 -6.052 -0.416 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.621 -8.053 -1.331 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.182 -7.214 -1.483 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.717 -6.297 -1.060 1.00 1.00 H new ATOM 47 N ALA A 2 -3.355 -5.447 1.306 1.00 1.00 N ATOM 48 CA ALA A 2 -2.034 -5.499 1.921 1.00 1.00 C ATOM 49 C ALA A 2 -0.957 -5.726 0.866 1.00 1.00 C ATOM 50 O ALA A 2 -0.991 -6.719 0.140 1.00 1.00 O ATOM 51 CB ALA A 2 -1.977 -6.598 2.974 1.00 1.00 C ATOM 0 H ALA A 2 -3.377 -5.756 0.334 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.848 -4.541 2.406 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.984 -6.622 3.422 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.719 -6.400 3.747 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.187 -7.560 2.507 1.00 1.00 H new HETATM 57 N DHA A 3 -0.002 -4.798 0.796 1.00 1.00 N HETATM 58 CA DHA A 3 1.117 -4.776 -0.147 1.00 1.00 C HETATM 59 CB DHA A 3 1.211 -5.474 -1.267 1.00 1.00 C HETATM 60 C DHA A 3 2.172 -3.889 0.287 1.00 1.00 C HETATM 61 O DHA A 3 2.005 -3.304 1.354 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.096 -5.378 -1.896 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.404 -6.145 -1.561 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.026 -4.218 1.634 1.00 1.00 H new ATOM 65 N ALA A 4 3.242 -3.717 -0.469 1.00 1.00 N ATOM 66 CA ALA A 4 4.302 -2.804 -0.079 1.00 1.00 C ATOM 67 C ALA A 4 4.525 -1.747 -1.152 1.00 1.00 C ATOM 68 O ALA A 4 4.934 -2.064 -2.268 1.00 1.00 O ATOM 69 CB ALA A 4 5.569 -3.587 0.196 1.00 1.00 C ATOM 0 H ALA A 4 3.400 -4.197 -1.355 1.00 1.00 H new ATOM 0 HA ALA A 4 4.010 -2.284 0.833 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.364 -2.901 0.489 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.389 -4.299 1.001 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.867 -4.125 -0.704 1.00 1.00 H new ATOM 75 N SER A 5 4.245 -0.488 -0.802 1.00 1.00 N ATOM 76 CA SER A 5 4.307 0.629 -1.809 1.00 1.00 C ATOM 77 C SER A 5 3.263 0.481 -2.816 1.00 1.00 C ATOM 78 CB SER A 5 5.731 0.738 -2.427 1.00 1.00 C ATOM 0 H SER A 5 3.978 -0.199 0.139 1.00 1.00 H new ATOM 0 HA SER A 5 4.114 1.572 -1.298 1.00 1.00 H new HETATM 82 N BB9 A 6 2.015 0.812 -2.697 1.00 1.00 N HETATM 83 CA BB9 A 6 1.303 0.545 -3.813 1.00 1.00 C HETATM 84 C BB9 A 6 -0.114 0.827 -3.939 1.00 1.00 C HETATM 85 O BB9 A 6 -0.774 0.618 -4.957 1.00 1.00 O HETATM 86 CB BB9 A 6 2.064 -0.035 -4.869 1.00 1.00 C HETATM 87 SG BB9 A 6 3.655 -0.201 -4.350 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.557 1.233 -1.888 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.680 -0.322 -5.848 1.00 1.00 H new ATOM 89 N THR A 7 -0.646 1.323 -2.823 1.00 1.00 N ATOM 90 CA THR A 7 -1.981 1.910 -2.814 1.00 1.00 C ATOM 91 C THR A 7 -1.890 3.420 -2.647 1.00 1.00 C ATOM 92 O THR A 7 -0.828 3.957 -2.334 1.00 1.00 O ATOM 93 CB THR A 7 -2.877 1.320 -1.704 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.175 1.924 -1.750 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.270 1.528 -0.324 1.00 1.00 C ATOM 0 H THR A 7 -0.174 1.329 -1.919 1.00 1.00 H new ATOM 0 HA THR A 7 -2.441 1.668 -3.772 1.00 1.00 H new ATOM 0 HB THR A 7 -2.960 0.248 -1.881 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.587 1.882 -0.862 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.929 1.100 0.432 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.297 1.039 -0.277 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.149 2.595 -0.137 1.00 1.00 H new HETATM 103 N DBU A 8 -3.006 4.101 -2.858 1.00 1.00 N HETATM 104 CA DBU A 8 -3.101 5.557 -2.900 1.00 1.00 C HETATM 105 CB DBU A 8 -2.880 6.271 -3.992 1.00 1.00 C HETATM 106 CG DBU A 8 -2.496 5.618 -5.328 1.00 1.00 C HETATM 107 C DBU A 8 -3.460 6.208 -1.622 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.565 5.064 -5.208 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.287 4.936 -5.640 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.363 6.390 -6.086 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.973 7.356 -3.942 1.00 1.00 H new ATOM 113 N CYS A 9 -3.452 5.568 -0.488 1.00 1.00 N ATOM 114 CA CYS A 9 -3.849 6.430 0.627 1.00 1.00 C ATOM 115 C CYS A 9 -4.627 5.686 1.688 1.00 1.00 C ATOM 116 O CYS A 9 -5.356 6.327 2.446 1.00 1.00 O ATOM 117 CB CYS A 9 -4.675 7.577 0.053 1.00 1.00 C ATOM 118 SG CYS A 9 -3.937 7.872 -1.561 1.00 1.00 S ATOM 0 H CYS A 9 -3.215 4.594 -0.302 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.954 6.805 1.124 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.728 7.308 -0.032 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.622 8.463 0.685 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.478 4.365 1.746 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.106 3.558 2.787 1.00 1.00 C HETATM 124 C TS9 A 10 -4.023 2.984 3.701 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.983 2.421 2.157 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.150 1.558 1.403 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.684 1.636 3.222 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.019 3.099 1.196 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.899 3.865 2.031 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.842 2.143 0.344 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.947 1.183 3.885 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.330 2.299 3.797 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.286 0.853 2.760 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.177 1.553 -0.287 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.412 1.477 0.992 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.527 2.713 -0.284 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.673 0.791 1.089 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.460 3.696 0.476 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.570 4.314 1.475 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.771 4.186 3.380 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.903 2.472 3.298 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.145 2.046 4.334 1.00 1.00 C HETATM 144 C BB9 A 11 -0.840 1.432 4.174 1.00 1.00 C HETATM 145 O BB9 A 11 -0.134 1.047 5.106 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.738 2.252 5.619 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.240 2.984 5.406 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.564 2.369 2.342 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.293 1.981 6.576 1.00 1.00 H new ATOM 149 N THR A 12 -0.471 1.313 2.898 1.00 1.00 N ATOM 150 CA THR A 12 0.828 0.748 2.527 1.00 1.00 C ATOM 151 C THR A 12 1.430 1.510 1.349 1.00 1.00 C ATOM 152 CB THR A 12 0.724 -0.758 2.207 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.429 -1.023 1.310 1.00 1.00 O ATOM 154 CG2 THR A 12 0.481 -1.574 3.464 1.00 1.00 C ATOM 0 H THR A 12 -1.049 1.598 2.108 1.00 1.00 H new ATOM 0 HA THR A 12 1.491 0.856 3.386 1.00 1.00 H new ATOM 0 HB THR A 12 1.667 -1.040 1.739 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.413 -2.630 3.204 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.306 -1.424 4.160 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.450 -1.254 3.931 1.00 1.00 H new HETATM 161 N BB9 A 13 2.577 1.251 0.805 1.00 1.00 N HETATM 162 CA BB9 A 13 2.848 2.091 -0.219 1.00 1.00 C HETATM 163 C BB9 A 13 4.142 1.949 -0.974 1.00 1.00 C HETATM 164 CB BB9 A 13 1.827 3.060 -0.468 1.00 1.00 C HETATM 165 SG BB9 A 13 0.580 2.825 0.638 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.248 0.527 1.062 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.852 3.824 -1.245 1.00 1.00 H new HETATM 168 N MH6 A 14 5.176 2.068 0.064 1.00 1.00 N HETATM 169 CA MH6 A 14 6.335 1.547 -0.141 1.00 1.00 C HETATM 170 C MH6 A 14 7.312 1.713 0.956 1.00 1.00 C HETATM 171 CB MH6 A 14 6.791 0.805 -1.329 1.00 1.00 C HETATM 174 N BB9 A 15 8.523 1.270 0.905 1.00 1.00 N HETATM 175 CA BB9 A 15 9.206 1.554 2.036 1.00 1.00 C HETATM 176 C BB9 A 15 10.589 1.173 2.242 1.00 1.00 C HETATM 177 O BB9 A 15 11.232 1.415 3.261 1.00 1.00 O HETATM 178 CB BB9 A 15 8.447 2.267 3.018 1.00 1.00 C HETATM 179 SG BB9 A 15 6.895 2.526 2.413 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.980 0.765 0.146 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.811 2.589 3.994 1.00 1.00 H new HETATM 181 N DHA A 16 11.095 0.525 1.189 1.00 1.00 N HETATM 182 CA DHA A 16 12.470 0.009 1.055 1.00 1.00 C HETATM 183 CB DHA A 16 13.412 0.055 1.985 1.00 1.00 C HETATM 184 C DHA A 16 12.727 -0.582 -0.249 1.00 1.00 C HETATM 185 O DHA A 16 11.803 -0.584 -1.062 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.400 -0.358 1.781 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.199 0.506 2.954 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.441 0.441 0.411 1.00 1.00 H new HETATM 189 N NH2 A 17 13.925 -1.090 -0.517 1.00 1.00 N TER 192 NH2 A 17