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 1 DAL H : 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 110:sc= -0.225 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.125 -5.091 -3.412 1.00 0.00 N HETATM 2 CA DAL A 1 -1.753 -5.333 -3.967 1.00 0.00 C HETATM 3 CB DAL A 1 -1.894 -5.898 -5.383 1.00 0.00 C HETATM 4 C DAL A 1 -1.019 -6.321 -3.071 1.00 0.00 C HETATM 5 O DAL A 1 -1.614 -7.244 -2.555 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.451 -6.834 -5.347 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.427 -5.182 -6.009 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -0.904 -6.080 -5.802 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.184 -4.404 -4.004 1.00 0.00 H new HETATM 11 N MLE A 2 0.269 -6.112 -2.900 1.00 0.00 N HETATM 12 CN MLE A 2 1.073 -6.015 -4.168 1.00 0.00 C HETATM 13 CA MLE A 2 0.918 -6.444 -1.572 1.00 0.00 C HETATM 14 CB MLE A 2 1.711 -7.771 -1.669 1.00 0.00 C HETATM 15 CG MLE A 2 0.819 -8.913 -2.211 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.718 -10.084 -2.625 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.118 -9.409 -1.098 1.00 0.00 C HETATM 18 C MLE A 2 1.889 -5.356 -1.091 1.00 0.00 C HETATM 19 O MLE A 2 2.996 -5.662 -0.697 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.475 -9.779 -0.261 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.749 -8.587 -0.760 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.745 -10.213 -1.482 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.410 -9.755 -3.400 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.282 -10.433 -1.760 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.102 -10.897 -3.009 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.829 -5.237 -4.061 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.561 -6.970 -4.363 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.413 -5.768 -4.999 1.00 0.00 H new HETATM 0 HG MLE A 2 0.237 -8.547 -3.057 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.573 -7.637 -2.323 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.096 -8.041 -0.686 1.00 0.00 H new HETATM 0 HA MLE A 2 0.100 -6.525 -0.856 1.00 0.00 H new HETATM 33 N MLE A 3 1.484 -4.110 -1.126 1.00 0.00 N HETATM 34 CN MLE A 3 0.183 -3.699 -0.500 1.00 0.00 C HETATM 35 CA MLE A 3 2.481 -3.058 -1.554 1.00 0.00 C HETATM 36 CB MLE A 3 1.714 -1.766 -2.030 1.00 0.00 C HETATM 37 CG MLE A 3 1.107 -2.083 -3.436 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.126 -1.202 -3.693 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.190 -1.895 -4.535 1.00 0.00 C HETATM 40 C MLE A 3 3.447 -2.701 -0.432 1.00 0.00 C HETATM 41 O MLE A 3 3.463 -3.347 0.597 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.547 -0.865 -4.522 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.024 -2.570 -4.343 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.760 -2.118 -5.512 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.878 -1.396 -2.928 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.164 -0.152 -3.658 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.539 -1.432 -4.675 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.380 -3.136 0.412 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.375 -3.075 -1.198 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.402 -4.587 -0.259 1.00 0.00 H new HETATM 0 HG MLE A 3 0.779 -3.122 -3.465 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.928 -1.502 -1.322 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.392 -0.914 -2.086 1.00 0.00 H new HETATM 0 HA MLE A 3 3.067 -3.468 -2.376 1.00 0.00 H new HETATM 55 N MVA A 4 4.245 -1.679 -0.637 1.00 0.00 N HETATM 56 CN MVA A 4 5.048 -1.488 -1.897 1.00 0.00 C HETATM 57 CA MVA A 4 4.750 -0.886 0.551 1.00 0.00 C HETATM 58 CB MVA A 4 6.260 -1.142 0.739 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.737 -0.361 1.967 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.478 -2.633 1.018 1.00 0.00 C HETATM 61 C MVA A 4 4.513 0.615 0.336 1.00 0.00 C HETATM 62 O MVA A 4 5.402 1.306 -0.119 1.00 0.00 O HETATM 0 HG23 MVA A 4 5.940 -2.916 1.923 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.107 -3.219 0.177 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.542 -2.826 1.153 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.557 0.703 1.814 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.191 -0.699 2.848 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.804 -0.531 2.115 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.029 -0.437 -2.185 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.078 -1.798 -1.722 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.619 -2.091 -2.697 1.00 0.00 H new HETATM 0 HB MVA A 4 6.804 -0.834 -0.154 1.00 0.00 H new HETATM 0 HA MVA A 4 4.206 -1.206 1.440 1.00 0.00 H new HETATM 74 N BMT A 5 3.336 1.114 0.659 1.00 0.00 N HETATM 75 CN BMT A 5 2.161 0.277 1.073 1.00 0.00 C HETATM 76 CA BMT A 5 3.164 2.610 0.812 1.00 0.00 C HETATM 77 C BMT A 5 2.629 2.960 2.209 1.00 0.00 C HETATM 78 O BMT A 5 2.610 2.133 3.098 1.00 0.00 O HETATM 79 CB BMT A 5 2.168 3.161 -0.270 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.863 3.042 0.284 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.095 2.311 -1.561 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.338 2.581 -2.415 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.849 2.721 -2.363 1.00 0.00 C HETATM 84 CE BMT A 5 0.848 4.234 -2.593 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.035 5.061 -1.929 1.00 0.00 C HETATM 86 CH BMT A 5 -0.042 6.574 -2.152 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.835 2.200 -3.320 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.052 2.426 -1.826 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.377 3.639 -2.676 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.232 2.313 -1.852 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.290 1.984 -3.326 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.746 4.625 -1.227 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.942 0.452 2.126 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.292 0.547 0.472 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.394 -0.777 0.921 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.931 6.986 -1.883 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.248 6.786 -3.201 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.814 7.030 -1.531 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.044 1.254 -1.300 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.512 3.934 0.489 1.00 0.00 H new HETATM 0 HE BMT A 5 1.559 4.667 -3.296 1.00 0.00 H new HETATM 0 HB BMT A 5 2.506 4.167 -0.520 1.00 0.00 H new HETATM 0 HA BMT A 5 4.142 3.071 0.678 1.00 0.00 H new HETATM 104 N ABA A 6 2.204 4.188 2.373 1.00 0.00 N HETATM 105 CA ABA A 6 3.079 5.234 3.003 1.00 0.00 C HETATM 106 C ABA A 6 2.241 6.140 3.915 1.00 0.00 C HETATM 107 O ABA A 6 2.343 7.349 3.855 1.00 0.00 O HETATM 108 CB ABA A 6 3.729 6.081 1.896 1.00 0.00 C HETATM 109 CG ABA A 6 4.935 6.841 2.469 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.664 6.129 2.855 1.00 0.00 H new HETATM 0 HG2 ABA A 6 4.603 7.494 3.276 1.00 0.00 H new HETATM 0 HG1 ABA A 6 5.394 7.441 1.683 1.00 0.00 H new HETATM 0 HB3 ABA A 6 3.003 6.785 1.489 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.047 5.440 1.074 1.00 0.00 H new HETATM 0 HA ABA A 6 3.851 4.747 3.599 1.00 0.00 H new HETATM 0 H ABA A 6 1.206 4.164 2.583 1.00 0.00 H new HETATM 117 N SAR A 7 1.427 5.538 4.741 1.00 0.00 N HETATM 118 CA SAR A 7 -0.044 5.772 4.623 1.00 0.00 C HETATM 119 C SAR A 7 -0.626 4.892 3.517 1.00 0.00 C HETATM 120 O SAR A 7 -0.071 3.861 3.190 1.00 0.00 O HETATM 121 CN SAR A 7 1.828 4.297 5.466 1.00 0.00 C HETATM 0 HN3 SAR A 7 1.441 4.330 6.485 1.00 0.00 H new HETATM 0 HN2 SAR A 7 1.421 3.427 4.951 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.915 4.227 5.493 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.533 5.550 5.571 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.237 6.822 4.403 1.00 0.00 H new HETATM 127 N MLE A 8 -1.737 5.311 2.956 1.00 0.00 N HETATM 128 CN MLE A 8 -1.710 5.816 1.534 1.00 0.00 C HETATM 129 CA MLE A 8 -3.007 4.598 3.333 1.00 0.00 C HETATM 130 CB MLE A 8 -4.260 5.449 2.981 1.00 0.00 C HETATM 131 CG MLE A 8 -4.387 6.778 3.845 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.382 6.565 4.996 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.053 7.255 4.442 1.00 0.00 C HETATM 134 C MLE A 8 -3.085 3.284 2.555 1.00 0.00 C HETATM 135 O MLE A 8 -3.550 3.242 1.434 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.649 6.481 5.094 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.346 7.457 3.637 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.217 8.166 5.018 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.360 6.308 4.589 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.031 5.755 5.635 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.462 7.481 5.582 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.821 4.977 0.848 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.529 6.520 1.382 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.761 6.317 1.344 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.735 7.548 3.156 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.224 5.714 1.924 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.154 4.843 3.128 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.993 4.421 4.409 1.00 0.00 H new ATOM 149 N VAL A 9 -2.625 2.234 3.178 1.00 0.00 N ATOM 150 CA VAL A 9 -2.109 1.083 2.386 1.00 0.00 C ATOM 151 C VAL A 9 -3.311 0.402 1.689 1.00 0.00 C ATOM 152 O VAL A 9 -4.331 0.241 2.331 1.00 0.00 O ATOM 153 CB VAL A 9 -1.405 0.117 3.358 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.863 -1.116 2.613 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.225 0.868 3.978 1.00 0.00 C ATOM 0 H VAL A 9 -2.584 2.124 4.191 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.396 1.398 1.624 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.115 -0.220 4.114 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.371 -1.782 3.322 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.688 -1.643 2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.146 -0.798 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.298 0.212 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.460 1.183 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.592 1.745 4.512 1.00 0.00 H new HETATM 165 N MLE A 10 -3.213 0.013 0.431 1.00 0.00 N HETATM 166 CN MLE A 10 -1.993 0.141 -0.447 1.00 0.00 C HETATM 167 CA MLE A 10 -4.411 -0.617 -0.251 1.00 0.00 C HETATM 168 CB MLE A 10 -4.853 0.262 -1.436 1.00 0.00 C HETATM 169 CG MLE A 10 -4.939 1.731 -0.993 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.241 2.584 -2.225 1.00 0.00 C HETATM 171 CD2 MLE A 10 -6.085 1.894 0.012 1.00 0.00 C HETATM 172 C MLE A 10 -4.050 -2.012 -0.766 1.00 0.00 C HETATM 173 O MLE A 10 -2.955 -2.496 -0.558 1.00 0.00 O HETATM 0 HD23 MLE A 10 -7.024 1.600 -0.456 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.900 1.263 0.881 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.147 2.936 0.327 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.444 2.460 -2.958 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -6.188 2.269 -2.663 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.307 3.632 -1.934 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.683 -0.848 -0.785 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.230 0.762 -1.311 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.184 0.601 0.120 1.00 0.00 H new HETATM 0 HG MLE A 10 -4.001 2.039 -0.530 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -4.145 0.162 -2.259 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.822 -0.073 -1.807 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.224 -0.699 0.470 1.00 0.00 H new ATOM 187 N ALA A 11 -4.990 -2.625 -1.428 1.00 0.00 N ATOM 188 CA ALA A 11 -4.714 -3.968 -2.012 1.00 0.00 C ATOM 189 C ALA A 11 -3.471 -3.937 -2.904 1.00 0.00 C ATOM 190 O ALA A 11 -2.865 -2.903 -3.110 1.00 0.00 O ATOM 191 CB ALA A 11 -5.926 -4.408 -2.832 1.00 0.00 C ATOM 0 H ALA A 11 -5.929 -2.260 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.529 -4.673 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.735 -5.390 -3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.803 -4.460 -2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.106 -3.688 -3.631 1.00 0.00 H new TER 197 ALA A 11