USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, 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 6 ABA H : 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 68:sc= -0.0342 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.501 -5.315 -3.136 1.00 0.00 N HETATM 2 CA DAL A 1 -2.117 -5.713 -3.542 1.00 0.00 C HETATM 3 CB DAL A 1 -2.221 -7.049 -4.321 1.00 0.00 C HETATM 4 C DAL A 1 -1.268 -5.858 -2.267 1.00 0.00 C HETATM 5 O DAL A 1 -1.841 -6.035 -1.210 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.662 -7.811 -3.679 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.849 -6.909 -5.201 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.226 -7.367 -4.632 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.643 -4.971 -4.185 1.00 0.00 H new HETATM 0 H DAL A 1 -4.295 -5.904 -3.387 1.00 0.00 H new HETATM 11 N MLE A 2 0.048 -5.784 -2.346 1.00 0.00 N HETATM 12 CN MLE A 2 0.794 -5.879 -3.653 1.00 0.00 C HETATM 13 CA MLE A 2 0.871 -6.010 -1.088 1.00 0.00 C HETATM 14 CB MLE A 2 1.557 -7.399 -1.139 1.00 0.00 C HETATM 15 CG MLE A 2 0.530 -8.490 -1.516 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.286 -9.771 -1.877 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.374 -8.789 -0.313 1.00 0.00 C HETATM 18 C MLE A 2 1.953 -4.946 -0.894 1.00 0.00 C HETATM 19 O MLE A 2 3.088 -5.275 -0.611 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.234 -9.139 0.521 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.903 -7.882 -0.021 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.097 -9.559 -0.583 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.947 -9.577 -2.722 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.877 -10.098 -1.021 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.573 -10.551 -2.146 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.588 -5.132 -3.674 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.229 -6.874 -3.752 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.105 -5.700 -4.479 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.073 -8.145 -2.356 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.368 -7.385 -1.868 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.002 -7.628 -0.171 1.00 0.00 H new HETATM 0 HA MLE A 2 0.176 -5.951 -0.250 1.00 0.00 H new HETATM 33 N MLE A 3 1.610 -3.688 -1.043 1.00 0.00 N HETATM 34 CN MLE A 3 0.311 -3.121 -0.546 1.00 0.00 C HETATM 35 CA MLE A 3 2.664 -2.718 -1.533 1.00 0.00 C HETATM 36 CB MLE A 3 1.978 -1.463 -2.208 1.00 0.00 C HETATM 37 CG MLE A 3 1.389 -1.953 -3.561 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.264 -1.022 -4.011 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.507 -2.042 -4.638 1.00 0.00 C HETATM 40 C MLE A 3 3.575 -2.252 -0.412 1.00 0.00 C HETATM 41 O MLE A 3 3.481 -2.731 0.701 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.954 -1.058 -4.781 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.273 -2.744 -4.310 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.079 -2.386 -5.579 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.525 -1.015 -3.259 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.655 -0.012 -4.136 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.142 -1.374 -4.959 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.502 -2.459 0.298 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.170 -2.559 -1.346 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.343 -3.933 -0.229 1.00 0.00 H new HETATM 0 HG MLE A 3 0.973 -2.951 -3.426 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.194 -1.059 -1.568 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.703 -0.664 -2.367 1.00 0.00 H new HETATM 0 HA MLE A 3 3.274 -3.248 -2.265 1.00 0.00 H new HETATM 55 N MVA A 4 4.450 -1.321 -0.710 1.00 0.00 N HETATM 56 CN MVA A 4 5.279 -1.224 -1.970 1.00 0.00 C HETATM 57 CA MVA A 4 4.978 -0.430 0.397 1.00 0.00 C HETATM 58 CB MVA A 4 6.480 -0.698 0.613 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.958 0.137 1.811 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.682 -2.188 0.934 1.00 0.00 C HETATM 61 C MVA A 4 4.787 1.051 0.044 1.00 0.00 C HETATM 62 O MVA A 4 5.686 1.655 -0.506 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.130 -2.444 1.838 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.317 -2.792 0.103 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.743 -2.386 1.088 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.795 1.195 1.605 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.398 -0.150 2.701 1.00 0.00 H new HETATM 0 HG11 MVA A 4 8.020 -0.041 1.978 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.271 -0.196 -2.332 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.304 -1.525 -1.755 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.860 -1.881 -2.733 1.00 0.00 H new HETATM 0 HB MVA A 4 7.042 -0.432 -0.282 1.00 0.00 H new HETATM 0 HA MVA A 4 4.421 -0.656 1.307 1.00 0.00 H new HETATM 74 N BMT A 5 3.646 1.628 0.357 1.00 0.00 N HETATM 75 CN BMT A 5 2.437 0.863 0.803 1.00 0.00 C HETATM 76 CA BMT A 5 3.528 3.135 0.303 1.00 0.00 C HETATM 77 C BMT A 5 2.968 3.704 1.610 1.00 0.00 C HETATM 78 O BMT A 5 2.308 4.724 1.602 1.00 0.00 O HETATM 79 CB BMT A 5 2.588 3.575 -0.862 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.255 3.542 -0.365 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.541 2.603 -2.068 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.769 2.838 -2.945 1.00 0.00 C HETATM 83 CD2 BMT A 5 1.279 2.880 -2.920 1.00 0.00 C HETATM 84 CE BMT A 5 1.102 4.385 -3.164 1.00 0.00 C HETATM 85 CZ BMT A 5 0.114 5.098 -2.514 1.00 0.00 C HETATM 86 CH BMT A 5 -0.082 6.600 -2.730 1.00 0.00 C HETATM 0 HD23 BMT A 5 1.358 2.360 -3.875 1.00 0.00 H new HETATM 0 HD22 BMT A 5 0.399 2.484 -2.413 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.769 3.868 -3.303 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.672 2.657 -2.362 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.744 2.158 -3.796 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.548 4.574 -1.825 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.164 1.170 1.813 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.608 1.066 0.125 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.659 -0.204 0.796 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.826 7.130 -2.444 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.298 6.791 -3.781 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.914 6.950 -2.119 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.521 1.578 -1.698 1.00 0.00 H new HETATM 0 HG1 BMT A 5 1.141 4.241 0.313 1.00 0.00 H new HETATM 0 HE BMT A 5 1.765 4.898 -3.860 1.00 0.00 H new HETATM 0 HB BMT A 5 2.966 4.543 -1.192 1.00 0.00 H new HETATM 0 HA BMT A 5 4.534 3.522 0.142 1.00 0.00 H new HETATM 104 N ABA A 6 3.231 3.050 2.707 1.00 0.00 N HETATM 105 CA ABA A 6 2.723 3.598 3.997 1.00 0.00 C HETATM 106 C ABA A 6 1.204 3.801 3.899 1.00 0.00 C HETATM 107 O ABA A 6 0.625 3.601 2.849 1.00 0.00 O HETATM 108 CB ABA A 6 3.426 4.932 4.268 1.00 0.00 C HETATM 109 CG ABA A 6 4.919 4.760 3.980 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.058 4.471 2.938 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.328 3.985 4.629 1.00 0.00 H new HETATM 0 HG1 ABA A 6 5.436 5.701 4.168 1.00 0.00 H new HETATM 0 HB3 ABA A 6 3.272 5.238 5.303 1.00 0.00 H new HETATM 0 HB2 ABA A 6 3.006 5.716 3.638 1.00 0.00 H new HETATM 0 HA ABA A 6 2.929 2.907 4.815 1.00 0.00 H new HETATM 117 N SAR A 7 0.577 4.191 4.979 1.00 0.00 N HETATM 118 CA SAR A 7 -0.798 4.768 4.829 1.00 0.00 C HETATM 119 C SAR A 7 -0.881 5.769 3.663 1.00 0.00 C HETATM 120 O SAR A 7 -0.372 6.865 3.789 1.00 0.00 O HETATM 121 CN SAR A 7 0.928 3.564 6.296 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.841 4.308 7.088 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.247 2.738 6.499 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.951 3.190 6.260 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -1.513 3.962 4.666 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -1.085 5.266 5.755 1.00 0.00 H new HETATM 127 N MLE A 8 -1.495 5.418 2.553 1.00 0.00 N HETATM 128 CN MLE A 8 -0.888 5.643 1.204 1.00 0.00 C HETATM 129 CA MLE A 8 -2.878 4.820 2.537 1.00 0.00 C HETATM 130 CB MLE A 8 -3.834 5.606 1.590 1.00 0.00 C HETATM 131 CG MLE A 8 -4.174 7.086 2.059 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.548 7.127 2.742 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.157 7.666 3.034 1.00 0.00 C HETATM 134 C MLE A 8 -2.792 3.374 2.004 1.00 0.00 C HETATM 135 O MLE A 8 -3.202 3.120 0.890 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.114 7.044 3.928 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.175 7.692 2.562 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.454 8.678 3.310 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.313 6.792 2.041 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.541 6.471 3.613 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.767 8.147 3.058 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -0.811 4.692 0.677 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -1.516 6.325 0.632 1.00 0.00 H new HETATM 0 HN1 MLE A 8 0.106 6.076 1.320 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.158 7.688 1.151 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -3.384 5.649 0.598 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.765 5.048 1.494 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.267 4.858 3.555 1.00 0.00 H new ATOM 149 N VAL A 9 -2.276 2.451 2.771 1.00 0.00 N ATOM 150 CA VAL A 9 -1.835 1.169 2.137 1.00 0.00 C ATOM 151 C VAL A 9 -3.062 0.506 1.459 1.00 0.00 C ATOM 152 O VAL A 9 -4.072 0.353 2.116 1.00 0.00 O ATOM 153 CB VAL A 9 -1.257 0.234 3.236 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.823 -1.123 2.643 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.019 0.904 3.830 1.00 0.00 C ATOM 0 H VAL A 9 -2.142 2.521 3.780 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.065 1.355 1.389 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.027 0.062 3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.423 -1.755 3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.684 -1.613 2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.055 -0.961 1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.404 0.265 4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.721 1.062 3.045 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.298 1.864 4.264 1.00 0.00 H new HETATM 165 N MLE A 10 -2.996 0.122 0.197 1.00 0.00 N HETATM 166 CN MLE A 10 -1.725 -0.073 -0.591 1.00 0.00 C HETATM 167 CA MLE A 10 -4.242 -0.422 -0.481 1.00 0.00 C HETATM 168 CB MLE A 10 -4.469 0.303 -1.820 1.00 0.00 C HETATM 169 CG MLE A 10 -4.350 1.821 -1.624 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.531 2.490 -2.988 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.465 2.297 -0.687 1.00 0.00 C HETATM 172 C MLE A 10 -4.091 -1.923 -0.751 1.00 0.00 C HETATM 173 O MLE A 10 -3.116 -2.539 -0.365 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.434 2.060 -1.125 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.370 1.796 0.276 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.385 3.375 -0.544 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.759 2.137 -3.672 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.513 2.239 -3.389 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.451 3.571 -2.876 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.559 -1.138 -0.756 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.811 0.434 -1.552 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.885 0.344 -0.035 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.380 2.074 -1.196 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.738 -0.035 -2.554 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.455 0.055 -2.214 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.092 -0.256 0.180 1.00 0.00 H new ATOM 187 N ALA A 11 -5.072 -2.474 -1.412 1.00 0.00 N ATOM 188 CA ALA A 11 -4.958 -3.889 -1.874 1.00 0.00 C ATOM 189 C ALA A 11 -3.766 -4.077 -2.815 1.00 0.00 C ATOM 190 O ALA A 11 -3.126 -3.128 -3.222 1.00 0.00 O ATOM 191 CB ALA A 11 -6.249 -4.276 -2.595 1.00 0.00 C ATOM 0 H ALA A 11 -5.947 -2.008 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.799 -4.528 -1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.179 -5.308 -2.938 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.092 -4.177 -1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.399 -3.619 -3.451 1.00 0.00 H new TER 197 ALA A 11