USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 hydrogens (97 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 1 DAL H2 : A 1 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 2 MLE H : A 2 MLE N : A 1 DAL C :(H bumps) USER MOD NoAdj-H: A 3 MLE H : A 3 MLE N : A 2 MLE C :(H bumps) USER MOD NoAdj-H: A 4 MVA H : A 4 MVA N : A 3 MLE C :(H bumps) USER MOD NoAdj-H: A 5 BMT H : A 5 BMT N : A 4 MVA C :(H bumps) USER MOD NoAdj-H: A 6 ABA HN2 : A 6 ABA N : A 5 BMT C :(H bumps) USER MOD NoAdj-H: A 7 SAR H : A 7 SAR N : A 6 ABA C :(H bumps) USER MOD NoAdj-H: A 8 MLE H : A 8 MLE N : A 7 SAR C :(H bumps) USER MOD NoAdj-H: A 10 MLE H : A 10 MLE N : A 9 VAL C :(H bumps) USER MOD Single : A 5 BMT OG1 : rot 140:sc= -0.0916 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.544 -5.334 -3.327 1.00 0.00 N HETATM 2 CA DAL A 1 -2.223 -5.567 -3.979 1.00 0.00 C HETATM 3 CB DAL A 1 -2.326 -6.904 -4.736 1.00 0.00 C HETATM 4 C DAL A 1 -1.139 -5.588 -2.886 1.00 0.00 C HETATM 5 O DAL A 1 -1.456 -5.406 -1.728 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.555 -7.704 -4.032 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -3.118 -6.840 -5.482 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.378 -7.116 -5.231 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.955 -4.783 -4.687 1.00 0.00 H new HETATM 0 H DAL A 1 -4.296 -6.014 -3.440 1.00 0.00 H new HETATM 11 N MLE A 2 0.111 -5.806 -3.232 1.00 0.00 N HETATM 12 CN MLE A 2 0.652 -5.500 -4.596 1.00 0.00 C HETATM 13 CA MLE A 2 1.090 -6.353 -2.207 1.00 0.00 C HETATM 14 CB MLE A 2 1.802 -7.614 -2.749 1.00 0.00 C HETATM 15 CG MLE A 2 0.803 -8.680 -3.228 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.597 -9.947 -3.551 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.206 -8.993 -2.113 1.00 0.00 C HETATM 18 C MLE A 2 2.189 -5.345 -1.815 1.00 0.00 C HETATM 19 O MLE A 2 3.352 -5.626 -2.019 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.324 -9.367 -1.237 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.749 -8.086 -1.849 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.910 -9.749 -2.461 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.325 -9.731 -4.333 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.117 -10.289 -2.656 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.916 -10.725 -3.895 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.440 -4.751 -4.515 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.060 -6.409 -5.038 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.150 -5.117 -5.228 1.00 0.00 H new HETATM 0 HG MLE A 2 0.261 -8.321 -4.103 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.456 -7.334 -3.574 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.436 -8.036 -1.969 1.00 0.00 H new HETATM 0 HA MLE A 2 0.487 -6.579 -1.328 1.00 0.00 H new HETATM 33 N MLE A 3 1.850 -4.196 -1.268 1.00 0.00 N HETATM 34 CN MLE A 3 0.619 -3.941 -0.450 1.00 0.00 C HETATM 35 CA MLE A 3 2.735 -2.975 -1.477 1.00 0.00 C HETATM 36 CB MLE A 3 1.816 -1.754 -1.886 1.00 0.00 C HETATM 37 CG MLE A 3 1.291 -2.051 -3.328 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.071 -1.383 -3.554 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.352 -1.617 -4.379 1.00 0.00 C HETATM 40 C MLE A 3 3.580 -2.617 -0.260 1.00 0.00 C HETATM 41 O MLE A 3 3.466 -3.249 0.772 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.546 -0.549 -4.281 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.276 -2.170 -4.213 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.979 -1.827 -5.381 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.790 -1.768 -2.830 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.027 -0.305 -3.429 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.420 -1.601 -4.563 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.907 -3.586 0.540 1.00 0.00 H new HETATM 0 HN2 MLE A 3 0.005 -3.186 -0.942 1.00 0.00 H new HETATM 0 HN1 MLE A 3 0.049 -4.865 -0.353 1.00 0.00 H new HETATM 0 HG MLE A 3 1.137 -3.124 -3.446 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.987 -1.643 -1.187 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.379 -0.821 -1.864 1.00 0.00 H new HETATM 0 HA MLE A 3 3.445 -3.214 -2.268 1.00 0.00 H new HETATM 55 N MVA A 4 4.420 -1.611 -0.384 1.00 0.00 N HETATM 56 CN MVA A 4 5.198 -1.326 -1.652 1.00 0.00 C HETATM 57 CA MVA A 4 4.725 -0.755 0.830 1.00 0.00 C HETATM 58 CB MVA A 4 6.235 -0.875 1.208 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.474 -0.288 2.613 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.629 -2.354 1.241 1.00 0.00 C HETATM 61 C MVA A 4 4.400 0.710 0.497 1.00 0.00 C HETATM 62 O MVA A 4 5.266 1.402 0.000 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.024 -2.875 1.983 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.461 -2.797 0.259 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.683 -2.444 1.504 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.184 0.763 2.622 1.00 0.00 H new HETATM 0 HG12 MVA A 4 5.877 -0.835 3.342 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.530 -0.376 2.869 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.014 -0.300 -1.969 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.263 -1.462 -1.464 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.878 -2.011 -2.437 1.00 0.00 H new HETATM 0 HB MVA A 4 6.827 -0.333 0.471 1.00 0.00 H new HETATM 0 HA MVA A 4 4.122 -1.094 1.673 1.00 0.00 H new HETATM 74 N BMT A 5 3.197 1.193 0.754 1.00 0.00 N HETATM 75 CN BMT A 5 2.049 0.299 1.153 1.00 0.00 C HETATM 76 CA BMT A 5 3.032 2.697 0.886 1.00 0.00 C HETATM 77 C BMT A 5 2.601 3.091 2.301 1.00 0.00 C HETATM 78 O BMT A 5 2.122 2.281 3.068 1.00 0.00 O HETATM 79 CB BMT A 5 1.968 3.224 -0.123 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.705 3.014 0.495 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.904 2.403 -1.427 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.177 2.647 -2.254 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.671 2.845 -2.232 1.00 0.00 C HETATM 84 CE BMT A 5 0.776 4.337 -2.567 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.148 5.250 -2.100 1.00 0.00 C HETATM 86 CH BMT A 5 -0.047 6.740 -2.433 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.596 2.261 -3.150 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.236 2.655 -1.659 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.255 3.707 -2.497 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.050 2.342 -1.677 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.130 2.066 -3.175 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.972 4.900 -1.477 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.812 0.459 2.205 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.176 0.535 0.545 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.329 -0.743 0.998 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.898 7.133 -2.058 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.093 6.875 -3.514 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.874 7.274 -1.965 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.831 1.341 -1.193 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.124 3.784 0.322 1.00 0.00 H new HETATM 0 HE BMT A 5 1.600 4.686 -3.189 1.00 0.00 H new HETATM 0 HB BMT A 5 2.219 4.257 -0.363 1.00 0.00 H new HETATM 0 HA BMT A 5 4.002 3.144 0.671 1.00 0.00 H new HETATM 104 N ABA A 6 2.786 4.346 2.621 1.00 0.00 N HETATM 105 CA ABA A 6 3.413 4.738 3.928 1.00 0.00 C HETATM 106 C ABA A 6 2.544 5.808 4.595 1.00 0.00 C HETATM 107 O ABA A 6 3.012 6.878 4.929 1.00 0.00 O HETATM 108 CB ABA A 6 4.822 5.295 3.659 1.00 0.00 C HETATM 109 CG ABA A 6 5.802 4.131 3.458 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.481 3.528 2.608 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.821 3.512 4.355 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.800 4.525 3.267 1.00 0.00 H new HETATM 0 HB3 ABA A 6 5.145 5.916 4.494 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.810 5.932 2.774 1.00 0.00 H new HETATM 0 HA ABA A 6 3.488 3.873 4.587 1.00 0.00 H new HETATM 0 H ABA A 6 1.917 4.786 2.320 1.00 0.00 H new HETATM 117 N SAR A 7 1.287 5.487 4.775 1.00 0.00 N HETATM 118 CA SAR A 7 0.194 6.107 3.956 1.00 0.00 C HETATM 119 C SAR A 7 -0.684 5.011 3.342 1.00 0.00 C HETATM 120 O SAR A 7 -0.400 3.837 3.471 1.00 0.00 O HETATM 121 CN SAR A 7 0.974 4.321 5.651 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.219 4.608 6.383 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.595 3.500 5.042 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.879 4.002 6.169 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.412 6.763 4.580 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.624 6.725 3.168 1.00 0.00 H new HETATM 127 N MLE A 8 -1.744 5.412 2.679 1.00 0.00 N HETATM 128 CN MLE A 8 -1.600 5.893 1.256 1.00 0.00 C HETATM 129 CA MLE A 8 -3.045 4.713 2.966 1.00 0.00 C HETATM 130 CB MLE A 8 -4.257 5.574 2.513 1.00 0.00 C HETATM 131 CG MLE A 8 -4.426 6.922 3.341 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.501 6.747 4.423 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.135 7.389 4.028 1.00 0.00 C HETATM 134 C MLE A 8 -3.081 3.386 2.204 1.00 0.00 C HETATM 135 O MLE A 8 -3.449 3.326 1.047 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.795 6.622 4.723 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.366 7.564 3.276 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.327 8.313 4.573 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.452 6.495 3.954 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.207 5.946 5.101 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.608 7.676 4.983 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.662 5.043 0.577 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.399 6.599 1.028 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.635 6.385 1.134 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.711 7.680 2.612 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.144 5.818 1.457 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.168 4.983 2.608 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.112 4.547 4.041 1.00 0.00 H new ATOM 149 N VAL A 9 -2.694 2.345 2.890 1.00 0.00 N ATOM 150 CA VAL A 9 -2.263 1.107 2.179 1.00 0.00 C ATOM 151 C VAL A 9 -3.479 0.570 1.388 1.00 0.00 C ATOM 152 O VAL A 9 -4.582 0.713 1.874 1.00 0.00 O ATOM 153 CB VAL A 9 -1.786 0.102 3.246 1.00 0.00 C ATOM 154 CG1 VAL A 9 -1.359 -1.229 2.609 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.578 0.721 3.947 1.00 0.00 C ATOM 0 H VAL A 9 -2.658 2.298 3.908 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.447 1.287 1.479 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.600 -0.103 3.941 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.028 -1.916 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.204 -1.665 2.076 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.541 -1.052 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.211 0.037 4.712 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.210 0.907 3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.870 1.662 4.413 1.00 0.00 H new HETATM 165 N MLE A 10 -3.312 -0.027 0.221 1.00 0.00 N HETATM 166 CN MLE A 10 -2.029 -0.015 -0.563 1.00 0.00 C HETATM 167 CA MLE A 10 -4.457 -0.822 -0.381 1.00 0.00 C HETATM 168 CB MLE A 10 -4.864 -0.246 -1.759 1.00 0.00 C HETATM 169 CG MLE A 10 -5.006 1.280 -1.660 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.195 1.831 -3.074 1.00 0.00 C HETATM 171 CD2 MLE A 10 -6.254 1.621 -0.834 1.00 0.00 C HETATM 172 C MLE A 10 -4.054 -2.288 -0.580 1.00 0.00 C HETATM 173 O MLE A 10 -2.893 -2.639 -0.520 1.00 0.00 O HETATM 0 HD23 MLE A 10 -7.136 1.203 -1.319 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -6.155 1.198 0.166 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.358 2.704 -0.762 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.329 1.573 -3.684 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -6.092 1.398 -3.516 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.299 2.915 -3.031 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.661 -1.035 -0.674 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.209 0.415 -1.548 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.286 0.583 -0.036 1.00 0.00 H new HETATM 0 HG MLE A 10 -4.123 1.710 -1.188 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -4.115 -0.503 -2.507 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.805 -0.688 -2.085 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.295 -0.755 0.312 1.00 0.00 H new ATOM 187 N ALA A 11 -5.044 -3.106 -0.812 1.00 0.00 N ATOM 188 CA ALA A 11 -4.821 -4.372 -1.575 1.00 0.00 C ATOM 189 C ALA A 11 -3.785 -4.225 -2.688 1.00 0.00 C ATOM 190 O ALA A 11 -3.250 -3.162 -2.936 1.00 0.00 O ATOM 191 CB ALA A 11 -6.153 -4.817 -2.177 1.00 0.00 C ATOM 0 H ALA A 11 -6.004 -2.953 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.431 -5.114 -0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.008 -5.740 -2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.875 -4.987 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.527 -4.042 -2.845 1.00 0.00 H new TER 197 ALA A 11