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 -95:sc= -0.947 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.596 -5.110 -3.331 1.00 0.00 N HETATM 2 CA DAL A 1 -2.232 -5.482 -3.814 1.00 0.00 C HETATM 3 CB DAL A 1 -2.325 -6.926 -4.358 1.00 0.00 C HETATM 4 C DAL A 1 -1.234 -5.355 -2.646 1.00 0.00 C HETATM 5 O DAL A 1 -1.619 -4.921 -1.578 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.647 -7.595 -3.560 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -3.046 -6.961 -5.175 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.347 -7.241 -4.723 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.877 -4.825 -4.608 1.00 0.00 H new HETATM 0 H DAL A 1 -4.363 -5.779 -3.404 1.00 0.00 H new HETATM 11 N MLE A 2 0.016 -5.725 -2.833 1.00 0.00 N HETATM 12 CN MLE A 2 0.677 -5.598 -4.170 1.00 0.00 C HETATM 13 CA MLE A 2 0.871 -6.149 -1.652 1.00 0.00 C HETATM 14 CB MLE A 2 1.602 -7.478 -1.947 1.00 0.00 C HETATM 15 CG MLE A 2 0.636 -8.576 -2.410 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.439 -9.873 -2.517 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.473 -8.766 -1.361 1.00 0.00 C HETATM 18 C MLE A 2 1.951 -5.128 -1.265 1.00 0.00 C HETATM 19 O MLE A 2 3.089 -5.502 -1.062 1.00 0.00 O HETATM 0 HD23 MLE A 2 -0.028 -9.054 -0.409 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.021 -7.832 -1.237 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.158 -9.547 -1.693 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.245 -9.743 -3.239 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.861 -10.121 -1.543 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.784 -10.680 -2.845 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.471 -4.853 -4.114 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.101 -6.560 -4.459 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.059 -5.289 -4.912 1.00 0.00 H new HETATM 0 HG MLE A 2 0.183 -8.309 -3.365 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.358 -7.313 -2.715 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.125 -7.810 -1.051 1.00 0.00 H new HETATM 0 HA MLE A 2 0.165 -6.246 -0.827 1.00 0.00 H new HETATM 33 N MLE A 3 1.614 -3.867 -1.161 1.00 0.00 N HETATM 34 CN MLE A 3 0.379 -3.438 -0.432 1.00 0.00 C HETATM 35 CA MLE A 3 2.622 -2.812 -1.554 1.00 0.00 C HETATM 36 CB MLE A 3 1.866 -1.509 -2.001 1.00 0.00 C HETATM 37 CG MLE A 3 1.217 -1.807 -3.394 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.028 -0.907 -3.606 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.280 -1.632 -4.523 1.00 0.00 C HETATM 40 C MLE A 3 3.590 -2.485 -0.432 1.00 0.00 C HETATM 41 O MLE A 3 3.569 -3.117 0.607 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.656 -0.609 -4.513 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.106 -2.324 -4.356 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.822 -1.841 -5.490 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.758 -1.106 -2.822 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.270 0.141 -3.567 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.472 -1.123 -4.578 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.658 -2.957 0.506 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.181 -2.734 -1.048 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.241 -4.310 -0.222 1.00 0.00 H new HETATM 0 HG MLE A 3 0.874 -2.841 -3.429 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.103 -1.237 -1.271 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.556 -0.668 -2.070 1.00 0.00 H new HETATM 0 HA MLE A 3 3.211 -3.212 -2.379 1.00 0.00 H new HETATM 55 N MVA A 4 4.432 -1.501 -0.647 1.00 0.00 N HETATM 56 CN MVA A 4 5.200 -1.252 -1.927 1.00 0.00 C HETATM 57 CA MVA A 4 5.004 -0.758 0.541 1.00 0.00 C HETATM 58 CB MVA A 4 6.509 -1.056 0.658 1.00 0.00 C HETATM 59 CG1 MVA A 4 7.042 -0.379 1.929 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.707 -2.574 0.791 1.00 0.00 C HETATM 61 C MVA A 4 4.800 0.752 0.362 1.00 0.00 C HETATM 62 O MVA A 4 5.685 1.422 -0.130 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.190 -2.932 1.682 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.300 -3.072 -0.089 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.771 -2.796 0.875 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.880 0.697 1.863 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.516 -0.773 2.799 1.00 0.00 H new HETATM 0 HG11 MVA A 4 8.109 -0.580 2.028 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.180 -0.188 -2.162 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.233 -1.576 -1.801 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.741 -1.812 -2.742 1.00 0.00 H new HETATM 0 HB MVA A 4 7.036 -0.685 -0.221 1.00 0.00 H new HETATM 0 HA MVA A 4 4.492 -1.086 1.446 1.00 0.00 H new HETATM 74 N BMT A 5 3.660 1.283 0.754 1.00 0.00 N HETATM 75 CN BMT A 5 2.478 0.465 1.192 1.00 0.00 C HETATM 76 CA BMT A 5 3.559 2.781 0.943 1.00 0.00 C HETATM 77 C BMT A 5 3.130 3.118 2.374 1.00 0.00 C HETATM 78 O BMT A 5 2.384 2.391 2.997 1.00 0.00 O HETATM 79 CB BMT A 5 2.522 3.393 -0.055 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.248 3.298 0.570 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.351 2.591 -1.371 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.551 2.867 -2.280 1.00 0.00 C HETATM 83 CD2 BMT A 5 1.066 3.046 -2.099 1.00 0.00 C HETATM 84 CE BMT A 5 0.997 4.577 -2.176 1.00 0.00 C HETATM 85 CZ BMT A 5 0.117 5.292 -1.388 1.00 0.00 C HETATM 86 CH BMT A 5 0.033 6.818 -1.447 1.00 0.00 C HETATM 0 HD23 BMT A 5 1.044 2.625 -3.104 1.00 0.00 H new HETATM 0 HD22 BMT A 5 0.190 2.664 -1.574 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.601 3.933 -2.503 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.467 2.558 -1.777 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.440 2.307 -3.209 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.538 4.753 -0.703 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.305 0.617 2.257 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.595 0.774 0.633 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.676 -0.590 1.003 1.00 0.00 H new HETATM 0 HH3 BMT A 5 1.000 7.246 -1.182 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.237 7.129 -2.456 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.724 7.168 -0.745 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.284 1.528 -1.139 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.796 2.482 0.269 1.00 0.00 H new HETATM 0 HE BMT A 5 1.654 5.109 -2.864 1.00 0.00 H new HETATM 0 HB BMT A 5 2.875 4.397 -0.291 1.00 0.00 H new HETATM 0 HA BMT A 5 4.544 3.206 0.750 1.00 0.00 H new HETATM 104 N ABA A 6 3.619 4.227 2.862 1.00 0.00 N HETATM 105 CA ABA A 6 3.186 4.715 4.206 1.00 0.00 C HETATM 106 C ABA A 6 1.871 5.491 4.101 1.00 0.00 C HETATM 107 O ABA A 6 1.862 6.705 4.073 1.00 0.00 O HETATM 108 CB ABA A 6 4.275 5.621 4.773 1.00 0.00 C HETATM 109 CG ABA A 6 5.582 4.830 4.827 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.853 4.506 3.822 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.453 3.957 5.467 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.373 5.462 5.230 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.000 5.967 5.769 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.394 6.507 4.149 1.00 0.00 H new HETATM 0 HA ABA A 6 3.027 3.861 4.864 1.00 0.00 H new HETATM 117 N SAR A 7 0.783 4.766 4.044 1.00 0.00 N HETATM 118 CA SAR A 7 -0.113 4.829 2.843 1.00 0.00 C HETATM 119 C SAR A 7 -1.310 5.739 3.120 1.00 0.00 C HETATM 120 O SAR A 7 -1.203 6.724 3.824 1.00 0.00 O HETATM 121 CN SAR A 7 0.261 4.193 5.322 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.597 4.775 5.658 1.00 0.00 H new HETATM 0 HN2 SAR A 7 -0.043 3.159 5.160 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.042 4.227 6.082 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.445 5.202 1.984 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.460 3.828 2.587 1.00 0.00 H new HETATM 127 N MLE A 8 -2.436 5.382 2.548 1.00 0.00 N HETATM 128 CN MLE A 8 -2.798 5.857 1.170 1.00 0.00 C HETATM 129 CA MLE A 8 -3.261 4.271 3.147 1.00 0.00 C HETATM 130 CB MLE A 8 -4.773 4.606 3.027 1.00 0.00 C HETATM 131 CG MLE A 8 -5.228 5.845 3.921 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.896 5.345 5.210 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.078 6.793 4.312 1.00 0.00 C HETATM 134 C MLE A 8 -2.989 2.939 2.431 1.00 0.00 C HETATM 135 O MLE A 8 -3.285 2.773 1.266 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.331 6.242 4.883 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.619 7.199 3.411 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.470 7.609 4.919 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.770 4.745 4.958 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.189 4.737 5.774 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.204 6.198 5.815 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -2.715 5.029 0.466 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.822 6.231 1.171 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -2.120 6.657 0.871 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.922 6.412 3.301 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -5.008 4.817 1.984 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.354 3.730 3.314 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.983 4.176 4.197 1.00 0.00 H new ATOM 149 N VAL A 9 -2.428 2.011 3.158 1.00 0.00 N ATOM 150 CA VAL A 9 -1.885 0.785 2.500 1.00 0.00 C ATOM 151 C VAL A 9 -3.032 0.036 1.782 1.00 0.00 C ATOM 152 O VAL A 9 -3.966 -0.394 2.430 1.00 0.00 O ATOM 153 CB VAL A 9 -1.240 -0.097 3.598 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.720 -1.429 3.026 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.047 0.670 4.162 1.00 0.00 C ATOM 0 H VAL A 9 -2.322 2.046 4.172 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.134 1.039 1.752 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.991 -0.318 4.357 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.275 -2.020 3.827 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.548 -1.983 2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.031 -1.228 2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.432 0.076 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.669 0.868 3.364 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.389 1.615 4.585 1.00 0.00 H new HETATM 165 N MLE A 10 -2.969 -0.120 0.478 1.00 0.00 N HETATM 166 CN MLE A 10 -1.676 -0.415 -0.236 1.00 0.00 C HETATM 167 CA MLE A 10 -4.214 -0.546 -0.269 1.00 0.00 C HETATM 168 CB MLE A 10 -4.272 0.141 -1.644 1.00 0.00 C HETATM 169 CG MLE A 10 -4.064 1.653 -1.481 1.00 0.00 C HETATM 170 CD1 MLE A 10 -3.915 2.262 -2.875 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.292 2.270 -0.797 1.00 0.00 C HETATM 172 C MLE A 10 -4.210 -2.060 -0.481 1.00 0.00 C HETATM 173 O MLE A 10 -3.374 -2.771 0.040 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.177 2.090 -1.407 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.429 1.815 0.184 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.143 3.344 -0.682 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.056 1.816 -3.377 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -4.817 2.067 -3.456 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.766 3.338 -2.788 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.590 -1.488 -0.405 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.662 0.105 -1.194 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.838 -0.076 0.373 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.179 1.848 -0.876 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.505 -0.272 -2.299 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.234 -0.054 -2.117 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.081 -0.257 0.324 1.00 0.00 H new ATOM 187 N ALA A 11 -5.159 -2.511 -1.252 1.00 0.00 N ATOM 188 CA ALA A 11 -5.029 -3.855 -1.885 1.00 0.00 C ATOM 189 C ALA A 11 -3.825 -3.927 -2.830 1.00 0.00 C ATOM 190 O ALA A 11 -3.151 -2.948 -3.079 1.00 0.00 O ATOM 191 CB ALA A 11 -6.312 -4.154 -2.657 1.00 0.00 C ATOM 0 H ALA A 11 -6.019 -2.008 -1.472 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.870 -4.595 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.234 -5.134 -3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.159 -4.147 -1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.460 -3.395 -3.425 1.00 0.00 H new TER 197 ALA A 11