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 -41:sc= 0.147 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.462 USER MOD Set 1.3: A 10 TS9 OG3 : rot 130:sc= 0.124 USER MOD Single : A 0 QUA O15 : rot -64:sc= 0.35 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.69! (180deg=-3.93!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0403 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.865 -1.389 -0.534 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.231 -1.394 0.027 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.506 -1.760 -0.669 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.673 -1.762 0.034 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.422 -2.082 -2.020 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.791 -2.101 -0.665 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.588 -2.426 -2.706 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.094 -2.121 0.128 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.802 -2.436 -2.011 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.744 -0.844 0.072 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.046 -3.212 -0.434 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.527 -2.796 -4.185 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.339 -2.278 -4.800 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.087 -2.773 -2.653 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.552 -4.315 -4.332 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.117 -3.121 -1.956 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.042 -3.089 -0.009 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.694 -4.745 -3.815 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.471 -4.708 -3.898 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.508 -4.579 -5.389 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.855 -2.348 1.167 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.053 -3.354 -2.463 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.169 -2.727 -3.739 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.461 -2.066 -2.534 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.075 -0.133 0.156 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.361 -1.298 -4.781 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.392 -2.357 -4.683 1.00 1.00 H new ATOM 28 N ILE A 1 -5.536 -4.585 -0.153 1.00 1.00 N ATOM 29 CA ILE A 1 -5.732 -5.038 1.248 1.00 1.00 C ATOM 30 C ILE A 1 -4.406 -5.065 2.002 1.00 1.00 C ATOM 31 O ILE A 1 -4.347 -4.745 3.189 1.00 1.00 O ATOM 32 CB ILE A 1 -6.379 -6.445 1.297 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.509 -7.509 0.588 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.776 -6.406 0.695 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.253 -7.260 -0.893 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.457 -4.347 -0.573 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.402 -4.325 1.727 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.452 -6.736 2.345 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.549 -7.570 1.101 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.991 -8.480 0.698 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.218 -7.402 0.736 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.396 -5.710 1.260 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.716 -6.079 -0.343 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.634 -8.062 -1.295 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.203 -7.232 -1.427 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.739 -6.307 -1.018 1.00 1.00 H new ATOM 47 N ALA A 2 -3.347 -5.452 1.297 1.00 1.00 N ATOM 48 CA ALA A 2 -2.014 -5.537 1.883 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.727 0.801 1.00 1.00 C ATOM 50 O ALA A 2 -1.012 -6.688 0.035 1.00 1.00 O ATOM 51 CB ALA A 2 -1.946 -6.678 2.890 1.00 1.00 C ATOM 0 H ALA A 2 -3.388 -5.713 0.312 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.812 -4.599 2.401 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.944 -6.727 3.317 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.672 -6.506 3.685 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.173 -7.619 2.389 1.00 1.00 H new HETATM 57 N DHA A 3 0.005 -4.805 0.754 1.00 1.00 N HETATM 58 CA DHA A 3 1.123 -4.763 -0.191 1.00 1.00 C HETATM 59 CB DHA A 3 1.217 -5.437 -1.325 1.00 1.00 C HETATM 60 C DHA A 3 2.178 -3.886 0.261 1.00 1.00 C HETATM 61 O DHA A 3 2.013 -3.326 1.341 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.101 -5.327 -1.953 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.410 -6.103 -1.632 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.034 -4.242 1.604 1.00 1.00 H new ATOM 65 N ALA A 4 3.247 -3.696 -0.493 1.00 1.00 N ATOM 66 CA ALA A 4 4.306 -2.789 -0.086 1.00 1.00 C ATOM 67 C ALA A 4 4.539 -1.723 -1.146 1.00 1.00 C ATOM 68 O ALA A 4 4.951 -2.032 -2.265 1.00 1.00 O ATOM 69 CB ALA A 4 5.571 -3.577 0.189 1.00 1.00 C ATOM 0 H ALA A 4 3.404 -4.157 -1.389 1.00 1.00 H new ATOM 0 HA ALA A 4 4.008 -2.278 0.830 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.365 -2.896 0.494 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.385 -4.297 0.985 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.874 -4.106 -0.715 1.00 1.00 H new ATOM 75 N SER A 5 4.261 -0.465 -0.788 1.00 1.00 N ATOM 76 CA SER A 5 4.345 0.661 -1.783 1.00 1.00 C ATOM 77 C SER A 5 3.325 0.523 -2.814 1.00 1.00 C ATOM 78 CB SER A 5 5.784 0.777 -2.365 1.00 1.00 C ATOM 0 H SER A 5 3.981 -0.184 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.139 1.600 -1.269 1.00 1.00 H new HETATM 82 N BB9 A 6 2.069 0.830 -2.710 1.00 1.00 N HETATM 83 CA BB9 A 6 1.381 0.584 -3.844 1.00 1.00 C HETATM 84 C BB9 A 6 -0.038 0.847 -3.987 1.00 1.00 C HETATM 85 O BB9 A 6 -0.680 0.650 -5.019 1.00 1.00 O HETATM 86 CB BB9 A 6 2.172 0.044 -4.903 1.00 1.00 C HETATM 87 SG BB9 A 6 3.758 -0.109 -4.359 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.591 1.220 -1.898 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.810 -0.224 -5.896 1.00 1.00 H new ATOM 89 N THR A 7 -0.596 1.315 -2.869 1.00 1.00 N ATOM 90 CA THR A 7 -1.931 1.905 -2.876 1.00 1.00 C ATOM 91 C THR A 7 -1.840 3.413 -2.693 1.00 1.00 C ATOM 92 O THR A 7 -0.779 3.947 -2.370 1.00 1.00 O ATOM 93 CB THR A 7 -2.844 1.306 -1.785 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.143 1.908 -1.850 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.261 1.508 -0.394 1.00 1.00 C ATOM 0 H THR A 7 -0.146 1.296 -1.954 1.00 1.00 H new ATOM 0 HA THR A 7 -2.376 1.674 -3.844 1.00 1.00 H new ATOM 0 HB THR A 7 -2.922 0.235 -1.969 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.718 1.522 -1.156 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.931 1.074 0.348 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.288 1.021 -0.333 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.146 2.574 -0.199 1.00 1.00 H new HETATM 103 N DBU A 8 -2.955 4.096 -2.898 1.00 1.00 N HETATM 104 CA DBU A 8 -3.050 5.554 -2.936 1.00 1.00 C HETATM 105 CB DBU A 8 -2.804 6.271 -4.020 1.00 1.00 C HETATM 106 CG DBU A 8 -2.389 5.624 -5.349 1.00 1.00 C HETATM 107 C DBU A 8 -3.438 6.201 -1.664 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.461 5.070 -5.210 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.172 4.943 -5.682 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.239 6.400 -6.100 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.899 7.356 -3.968 1.00 1.00 H new ATOM 113 N CYS A 9 -3.454 5.562 -0.528 1.00 1.00 N ATOM 114 CA CYS A 9 -3.877 6.425 0.576 1.00 1.00 C ATOM 115 C CYS A 9 -4.668 5.682 1.632 1.00 1.00 C ATOM 116 O CYS A 9 -5.486 6.309 2.306 1.00 1.00 O ATOM 117 CB CYS A 9 -4.700 7.563 -0.018 1.00 1.00 C ATOM 118 SG CYS A 9 -3.922 7.864 -1.612 1.00 1.00 S ATOM 0 H CYS A 9 -3.219 4.588 -0.335 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.993 6.807 1.086 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.748 7.284 -0.130 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.673 8.450 0.615 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.433 4.379 1.776 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.067 3.588 2.827 1.00 1.00 C HETATM 124 C TS9 A 10 -3.986 2.994 3.730 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.969 2.460 2.213 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.144 1.510 1.563 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.768 1.783 3.281 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.911 3.128 1.153 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.726 4.064 1.872 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.810 2.170 0.382 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.094 1.336 4.012 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.407 2.514 3.776 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.386 1.004 2.834 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.196 1.452 -0.161 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.458 1.639 1.079 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.420 2.733 -0.324 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.383 0.609 1.865 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.279 3.585 0.391 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.336 4.513 1.250 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.714 4.234 3.421 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.878 2.464 3.317 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.119 2.025 4.346 1.00 1.00 C HETATM 144 C BB9 A 11 -0.826 1.391 4.172 1.00 1.00 C HETATM 145 O BB9 A 11 -0.117 0.995 5.098 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.696 2.238 5.636 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.187 2.996 5.438 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.548 2.356 2.358 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.247 1.957 6.588 1.00 1.00 H new ATOM 149 N THR A 12 -0.471 1.265 2.894 1.00 1.00 N ATOM 150 CA THR A 12 0.824 0.704 2.513 1.00 1.00 C ATOM 151 C THR A 12 1.425 1.482 1.345 1.00 1.00 C ATOM 152 CB THR A 12 0.720 -0.797 2.173 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.450 -1.055 1.297 1.00 1.00 O ATOM 154 CG2 THR A 12 0.507 -1.630 3.424 1.00 1.00 C ATOM 0 H THR A 12 -1.059 1.542 2.108 1.00 1.00 H new ATOM 0 HA THR A 12 1.488 0.799 3.373 1.00 1.00 H new ATOM 0 HB THR A 12 1.654 -1.069 1.680 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.438 -2.683 3.152 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.346 -1.485 4.105 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.416 -1.320 3.915 1.00 1.00 H new HETATM 161 N BB9 A 13 2.581 1.245 0.813 1.00 1.00 N HETATM 162 CA BB9 A 13 2.850 2.094 -0.204 1.00 1.00 C HETATM 163 C BB9 A 13 4.154 1.975 -0.943 1.00 1.00 C HETATM 164 CB BB9 A 13 1.815 3.048 -0.461 1.00 1.00 C HETATM 165 SG BB9 A 13 0.561 2.785 0.632 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.260 0.530 1.074 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.835 3.816 -1.234 1.00 1.00 H new HETATM 168 N MH6 A 14 5.170 2.103 0.110 1.00 1.00 N HETATM 169 CA MH6 A 14 6.332 1.583 -0.065 1.00 1.00 C HETATM 170 C MH6 A 14 7.281 1.767 1.054 1.00 1.00 C HETATM 171 CB MH6 A 14 6.815 0.833 -1.238 1.00 1.00 C HETATM 174 N BB9 A 15 8.489 1.310 1.055 1.00 1.00 N HETATM 175 CA BB9 A 15 9.135 1.619 2.203 1.00 1.00 C HETATM 176 C BB9 A 15 10.505 1.231 2.475 1.00 1.00 C HETATM 177 O BB9 A 15 11.107 1.500 3.512 1.00 1.00 O HETATM 178 CB BB9 A 15 8.352 2.369 3.137 1.00 1.00 C HETATM 179 SG BB9 A 15 6.826 2.626 2.471 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.967 0.778 0.328 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.687 2.716 4.115 1.00 1.00 H new HETATM 181 N DHA A 16 11.048 0.541 1.468 1.00 1.00 N HETATM 182 CA DHA A 16 12.425 0.015 1.410 1.00 1.00 C HETATM 183 CB DHA A 16 13.364 0.186 2.330 1.00 1.00 C HETATM 184 C DHA A 16 12.690 -0.747 0.202 1.00 1.00 C HETATM 185 O DHA A 16 11.771 -0.864 -0.609 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.353 -0.248 2.186 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.147 0.761 3.230 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.398 0.353 0.705 1.00 1.00 H new HETATM 189 N NH2 A 17 13.891 -1.281 0.010 1.00 1.00 N TER 192 NH2 A 17