USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 hydrogens (0 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 Single : A 26 SER OG : rot 180:sc= 0.52 USER MOD Single : A 27 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.58) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -7.071 2.212 6.463 1.00 0.00 N ATOM 2 CA GLY A 25 -6.268 1.020 6.259 1.00 0.00 C ATOM 3 C GLY A 25 -6.489 0.441 4.860 1.00 0.00 C ATOM 4 O GLY A 25 -6.693 -0.762 4.707 1.00 0.00 O ATOM 0 HA2 GLY A 25 -5.213 1.260 6.394 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.523 0.273 7.010 1.00 0.00 H new ATOM 8 N SER A 26 -6.443 1.325 3.874 1.00 0.00 N ATOM 9 CA SER A 26 -6.637 0.918 2.493 1.00 0.00 C ATOM 10 C SER A 26 -5.392 0.191 1.982 1.00 0.00 C ATOM 11 O SER A 26 -4.670 -0.433 2.759 1.00 0.00 O ATOM 12 CB SER A 26 -6.951 2.122 1.603 1.00 0.00 C ATOM 13 OG SER A 26 -7.430 1.726 0.320 1.00 0.00 O ATOM 0 H SER A 26 -6.274 2.322 4.005 1.00 0.00 H new ATOM 0 HA SER A 26 -7.489 0.239 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.697 2.749 2.091 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.053 2.729 1.484 1.00 0.00 H new ATOM 0 HG SER A 26 -7.621 2.523 -0.218 1.00 0.00 H new ATOM 18 N ASN A 27 -5.179 0.293 0.679 1.00 0.00 N ATOM 19 CA ASN A 27 -4.033 -0.348 0.056 1.00 0.00 C ATOM 20 C ASN A 27 -2.754 0.378 0.480 1.00 0.00 C ATOM 21 O ASN A 27 -1.655 -0.149 0.320 1.00 0.00 O ATOM 22 CB ASN A 27 -4.128 -0.282 -1.470 1.00 0.00 C ATOM 23 CG ASN A 27 -4.547 -1.634 -2.051 1.00 0.00 C ATOM 24 OD1 ASN A 27 -5.234 -2.423 -1.424 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.097 -1.855 -3.284 1.00 0.00 N ATOM 0 H ASN A 27 -5.780 0.810 0.037 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.017 -1.391 0.373 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.849 0.482 -1.761 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.165 0.014 -1.886 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.323 -2.728 -3.761 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.526 -1.151 -3.752 1.00 0.00 H new ATOM 31 N LYS A 28 -2.942 1.576 1.015 1.00 0.00 N ATOM 32 CA LYS A 28 -1.817 2.378 1.464 1.00 0.00 C ATOM 33 C LYS A 28 -0.807 1.478 2.180 1.00 0.00 C ATOM 34 O LYS A 28 0.401 1.682 2.065 1.00 0.00 O ATOM 35 CB LYS A 28 -2.304 3.553 2.316 1.00 0.00 C ATOM 36 CG LYS A 28 -3.202 4.485 1.500 1.00 0.00 C ATOM 37 CD LYS A 28 -2.372 5.397 0.597 1.00 0.00 C ATOM 38 CE LYS A 28 -2.789 6.860 0.761 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.643 7.588 -0.520 1.00 0.00 N ATOM 0 H LYS A 28 -3.856 2.010 1.147 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.302 2.822 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.852 3.178 3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.448 4.109 2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.889 3.894 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.810 5.090 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.314 5.288 0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.495 5.095 -0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.823 6.913 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.177 7.335 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.930 8.579 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.650 7.553 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.246 7.144 -1.242 1.00 0.00 H new ATOM 48 N GLY A 29 -1.339 0.503 2.901 1.00 0.00 N ATOM 49 CA GLY A 29 -0.498 -0.429 3.634 1.00 0.00 C ATOM 50 C GLY A 29 0.503 -1.115 2.702 1.00 0.00 C ATOM 51 O GLY A 29 1.678 -1.252 3.039 1.00 0.00 O ATOM 0 H GLY A 29 -2.341 0.338 2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.037 0.101 4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.120 -1.180 4.121 1.00 0.00 H new ATOM 55 N ALA A 30 0.001 -1.528 1.548 1.00 0.00 N ATOM 56 CA ALA A 30 0.835 -2.196 0.565 1.00 0.00 C ATOM 57 C ALA A 30 1.573 -1.147 -0.270 1.00 0.00 C ATOM 58 O ALA A 30 2.673 -1.400 -0.760 1.00 0.00 O ATOM 59 CB ALA A 30 -0.028 -3.122 -0.295 1.00 0.00 C ATOM 0 H ALA A 30 -0.974 -1.413 1.272 1.00 0.00 H new ATOM 0 HA ALA A 30 1.586 -2.814 1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.599 -3.623 -1.033 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.507 -3.867 0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.792 -2.536 -0.806 1.00 0.00 H new ATOM 65 N ILE A 31 0.939 0.008 -0.404 1.00 0.00 N ATOM 66 CA ILE A 31 1.521 1.097 -1.170 1.00 0.00 C ATOM 67 C ILE A 31 2.989 1.266 -0.773 1.00 0.00 C ATOM 68 O ILE A 31 3.795 1.761 -1.558 1.00 0.00 O ATOM 69 CB ILE A 31 0.690 2.371 -1.009 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.700 2.200 -1.628 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.426 3.583 -1.581 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.609 1.544 -3.007 1.00 0.00 C ATOM 0 H ILE A 31 0.028 0.214 0.005 1.00 0.00 H new ATOM 0 HA ILE A 31 1.502 0.865 -2.235 1.00 0.00 H new ATOM 0 HB ILE A 31 0.549 2.554 0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.322 1.591 -0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.185 3.172 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.813 4.475 -1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.372 3.715 -1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.619 3.424 -2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.610 1.434 -3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.007 2.168 -3.668 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.145 0.562 -2.913 1.00 0.00 H new ATOM 83 N ILE A 32 3.291 0.846 0.447 1.00 0.00 N ATOM 84 CA ILE A 32 4.647 0.946 0.958 1.00 0.00 C ATOM 85 C ILE A 32 5.606 0.259 -0.016 1.00 0.00 C ATOM 86 O ILE A 32 6.810 0.516 0.007 1.00 0.00 O ATOM 87 CB ILE A 32 4.724 0.397 2.385 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.019 1.332 3.370 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.174 0.125 2.791 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.597 1.182 4.778 1.00 0.00 C ATOM 0 H ILE A 32 2.620 0.436 1.096 1.00 0.00 H new ATOM 0 HA ILE A 32 4.952 1.990 1.025 1.00 0.00 H new ATOM 0 HB ILE A 32 4.198 -0.557 2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.126 2.364 3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.952 1.111 3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.200 -0.264 3.809 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.611 -0.607 2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.745 1.052 2.742 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.078 1.858 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.466 0.154 5.117 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.659 1.427 4.763 1.00 0.00 H new ATOM 101 N GLY A 33 5.038 -0.600 -0.850 1.00 0.00 N ATOM 102 CA GLY A 33 5.829 -1.325 -1.830 1.00 0.00 C ATOM 103 C GLY A 33 6.620 -0.361 -2.717 1.00 0.00 C ATOM 104 O GLY A 33 7.523 -0.778 -3.441 1.00 0.00 O ATOM 0 H GLY A 33 4.040 -0.810 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.515 -2.002 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.175 -1.940 -2.448 1.00 0.00 H new ATOM 108 N LEU A 34 6.253 0.908 -2.631 1.00 0.00 N ATOM 109 CA LEU A 34 6.917 1.934 -3.416 1.00 0.00 C ATOM 110 C LEU A 34 6.653 3.304 -2.788 1.00 0.00 C ATOM 111 O LEU A 34 6.356 4.267 -3.493 1.00 0.00 O ATOM 112 CB LEU A 34 6.499 1.841 -4.885 1.00 0.00 C ATOM 113 CG LEU A 34 7.408 2.552 -5.889 1.00 0.00 C ATOM 114 CD1 LEU A 34 8.742 1.818 -6.037 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.701 2.735 -7.234 1.00 0.00 C ATOM 0 H LEU A 34 5.504 1.250 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 34 7.996 1.781 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.442 0.788 -5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.494 2.251 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 34 7.630 3.547 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.369 2.344 -6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.247 1.784 -5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.561 0.802 -6.388 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.369 3.243 -7.930 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.429 1.760 -7.638 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.801 3.333 -7.093 1.00 0.00 H new ATOM 126 N MET A 35 6.769 3.347 -1.469 1.00 0.00 N ATOM 127 CA MET A 35 6.546 4.582 -0.738 1.00 0.00 C ATOM 128 C MET A 35 7.187 5.769 -1.458 1.00 0.00 C ATOM 129 O MET A 35 8.144 5.600 -2.213 1.00 0.00 O ATOM 130 CB MET A 35 7.139 4.457 0.667 1.00 0.00 C ATOM 131 CG MET A 35 6.510 5.478 1.619 1.00 0.00 C ATOM 132 SD MET A 35 5.175 4.721 2.531 1.00 0.00 S ATOM 133 CE MET A 35 3.840 5.824 2.096 1.00 0.00 C ATOM 0 H MET A 35 7.015 2.546 -0.888 1.00 0.00 H new ATOM 0 HA MET A 35 5.472 4.756 -0.675 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.973 3.449 1.047 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.218 4.609 0.626 1.00 0.00 H new ATOM 0 HG2 MET A 35 7.264 5.857 2.309 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.137 6.332 1.054 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.923 5.495 2.584 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.082 6.835 2.423 1.00 0.00 H new ATOM 0 HE3 MET A 35 3.699 5.816 1.015 1.00 0.00 H new TER 141 MET A 35