USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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 Set 1.1: A 28 LYS NZ :NH3+ -166:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -133:sc= 0.542 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -6.455 2.426 6.404 1.00 0.00 N ATOM 2 CA GLY A 25 -5.611 1.269 6.165 1.00 0.00 C ATOM 3 C GLY A 25 -5.937 0.620 4.818 1.00 0.00 C ATOM 4 O GLY A 25 -6.081 -0.598 4.730 1.00 0.00 O ATOM 0 HA2 GLY A 25 -4.563 1.569 6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.749 0.542 6.966 1.00 0.00 H new ATOM 8 N SER A 26 -6.046 1.464 3.802 1.00 0.00 N ATOM 9 CA SER A 26 -6.352 0.989 2.464 1.00 0.00 C ATOM 10 C SER A 26 -5.113 0.343 1.842 1.00 0.00 C ATOM 11 O SER A 26 -4.263 -0.191 2.553 1.00 0.00 O ATOM 12 CB SER A 26 -6.857 2.130 1.577 1.00 0.00 C ATOM 13 OG SER A 26 -7.421 1.649 0.360 1.00 0.00 O ATOM 0 H SER A 26 -5.928 2.474 3.879 1.00 0.00 H new ATOM 0 HA SER A 26 -7.144 0.244 2.538 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.605 2.708 2.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.033 2.807 1.352 1.00 0.00 H new ATOM 0 HG SER A 26 -7.069 2.170 -0.392 1.00 0.00 H new ATOM 18 N ASN A 27 -5.050 0.410 0.519 1.00 0.00 N ATOM 19 CA ASN A 27 -3.930 -0.163 -0.206 1.00 0.00 C ATOM 20 C ASN A 27 -2.630 0.486 0.275 1.00 0.00 C ATOM 21 O ASN A 27 -1.545 -0.048 0.051 1.00 0.00 O ATOM 22 CB ASN A 27 -4.057 0.093 -1.709 1.00 0.00 C ATOM 23 CG ASN A 27 -5.004 -0.916 -2.359 1.00 0.00 C ATOM 24 OD1 ASN A 27 -6.179 -0.661 -2.566 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.430 -2.075 -2.670 1.00 0.00 N ATOM 0 H ASN A 27 -5.757 0.853 -0.068 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.925 -1.237 -0.022 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.425 1.105 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.075 0.029 -2.177 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.979 -2.814 -3.109 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.441 -2.224 -2.470 1.00 0.00 H new ATOM 31 N LYS A 28 -2.783 1.628 0.929 1.00 0.00 N ATOM 32 CA LYS A 28 -1.635 2.355 1.444 1.00 0.00 C ATOM 33 C LYS A 28 -0.740 1.395 2.229 1.00 0.00 C ATOM 34 O LYS A 28 0.484 1.504 2.183 1.00 0.00 O ATOM 35 CB LYS A 28 -2.091 3.572 2.251 1.00 0.00 C ATOM 36 CG LYS A 28 -2.916 4.527 1.386 1.00 0.00 C ATOM 37 CD LYS A 28 -2.010 5.391 0.507 1.00 0.00 C ATOM 38 CE LYS A 28 -2.350 6.875 0.660 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.304 7.568 1.444 1.00 0.00 N ATOM 0 H LYS A 28 -3.685 2.068 1.114 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.035 2.752 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.684 3.245 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.222 4.095 2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.600 3.956 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.527 5.166 2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.968 5.223 0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.120 5.095 -0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.441 7.336 -0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.315 6.984 1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.654 8.501 1.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.069 7.003 2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.453 7.688 0.858 1.00 0.00 H new ATOM 48 N GLY A 29 -1.386 0.477 2.934 1.00 0.00 N ATOM 49 CA GLY A 29 -0.663 -0.502 3.728 1.00 0.00 C ATOM 50 C GLY A 29 0.234 -1.371 2.845 1.00 0.00 C ATOM 51 O GLY A 29 1.143 -2.035 3.341 1.00 0.00 O ATOM 0 H GLY A 29 -2.402 0.391 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.057 0.008 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.371 -1.133 4.266 1.00 0.00 H new ATOM 55 N ALA A 30 -0.053 -1.338 1.552 1.00 0.00 N ATOM 56 CA ALA A 30 0.717 -2.116 0.595 1.00 0.00 C ATOM 57 C ALA A 30 1.532 -1.168 -0.287 1.00 0.00 C ATOM 58 O ALA A 30 2.588 -1.541 -0.794 1.00 0.00 O ATOM 59 CB ALA A 30 -0.228 -3.003 -0.219 1.00 0.00 C ATOM 0 H ALA A 30 -0.807 -0.785 1.144 1.00 0.00 H new ATOM 0 HA ALA A 30 1.419 -2.773 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.349 -3.587 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.762 -3.677 0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.945 -2.378 -0.752 1.00 0.00 H new ATOM 65 N ILE A 31 1.009 0.039 -0.444 1.00 0.00 N ATOM 66 CA ILE A 31 1.674 1.044 -1.256 1.00 0.00 C ATOM 67 C ILE A 31 3.122 1.196 -0.785 1.00 0.00 C ATOM 68 O ILE A 31 3.972 1.685 -1.529 1.00 0.00 O ATOM 69 CB ILE A 31 0.883 2.353 -1.245 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.503 2.161 -1.864 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.667 3.473 -1.931 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.445 1.199 -3.052 1.00 0.00 C ATOM 0 H ILE A 31 0.132 0.344 -0.022 1.00 0.00 H new ATOM 0 HA ILE A 31 1.708 0.729 -2.299 1.00 0.00 H new ATOM 0 HB ILE A 31 0.734 2.653 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.191 1.774 -1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.896 3.124 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.082 4.393 -1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.610 3.630 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.868 3.195 -2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.443 1.080 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.225 1.600 -3.813 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.075 0.230 -2.718 1.00 0.00 H new ATOM 83 N ILE A 32 3.359 0.770 0.447 1.00 0.00 N ATOM 84 CA ILE A 32 4.689 0.853 1.025 1.00 0.00 C ATOM 85 C ILE A 32 5.692 0.180 0.086 1.00 0.00 C ATOM 86 O ILE A 32 6.891 0.441 0.164 1.00 0.00 O ATOM 87 CB ILE A 32 4.693 0.279 2.443 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.944 1.197 3.410 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.121 -0.007 2.914 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.469 1.037 4.838 1.00 0.00 C ATOM 0 H ILE A 32 2.652 0.366 1.061 1.00 0.00 H new ATOM 0 HA ILE A 32 4.996 1.894 1.126 1.00 0.00 H new ATOM 0 HB ILE A 32 4.161 -0.672 2.427 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.055 2.234 3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.879 0.968 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.096 -0.414 3.925 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.588 -0.729 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.698 0.918 2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.919 1.701 5.504 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.334 0.005 5.162 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.529 1.291 4.867 1.00 0.00 H new ATOM 101 N GLY A 33 5.163 -0.672 -0.781 1.00 0.00 N ATOM 102 CA GLY A 33 5.998 -1.383 -1.734 1.00 0.00 C ATOM 103 C GLY A 33 6.814 -0.408 -2.584 1.00 0.00 C ATOM 104 O GLY A 33 7.747 -0.813 -3.276 1.00 0.00 O ATOM 0 H GLY A 33 4.168 -0.885 -0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.670 -2.057 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.374 -2.000 -2.380 1.00 0.00 H new ATOM 108 N LEU A 34 6.434 0.859 -2.502 1.00 0.00 N ATOM 109 CA LEU A 34 7.119 1.895 -3.256 1.00 0.00 C ATOM 110 C LEU A 34 6.764 3.264 -2.671 1.00 0.00 C ATOM 111 O LEU A 34 6.486 4.207 -3.410 1.00 0.00 O ATOM 112 CB LEU A 34 6.810 1.766 -4.749 1.00 0.00 C ATOM 113 CG LEU A 34 7.993 1.965 -5.698 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.678 1.411 -7.090 1.00 0.00 C ATOM 115 CD2 LEU A 34 8.415 3.435 -5.748 1.00 0.00 C ATOM 0 H LEU A 34 5.661 1.191 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 34 8.199 1.779 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.388 0.777 -4.928 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.039 2.493 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 34 8.841 1.400 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.535 1.565 -7.745 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.464 0.345 -7.017 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.810 1.928 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.258 3.549 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.580 4.042 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.708 3.763 -4.751 1.00 0.00 H new ATOM 126 N MET A 35 6.786 3.330 -1.347 1.00 0.00 N ATOM 127 CA MET A 35 6.470 4.567 -0.654 1.00 0.00 C ATOM 128 C MET A 35 6.549 4.381 0.863 1.00 0.00 C ATOM 129 O MET A 35 7.062 5.246 1.572 1.00 0.00 O ATOM 130 CB MET A 35 5.062 5.024 -1.041 1.00 0.00 C ATOM 131 CG MET A 35 4.671 6.297 -0.286 1.00 0.00 C ATOM 132 SD MET A 35 2.956 6.684 -0.590 1.00 0.00 S ATOM 133 CE MET A 35 2.226 6.055 0.913 1.00 0.00 C ATOM 0 H MET A 35 7.018 2.546 -0.737 1.00 0.00 H new ATOM 0 HA MET A 35 7.199 5.322 -0.947 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.017 5.206 -2.115 1.00 0.00 H new ATOM 0 HB3 MET A 35 4.346 4.232 -0.821 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.838 6.162 0.783 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.302 7.127 -0.605 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.148 6.217 0.889 1.00 0.00 H new ATOM 0 HE2 MET A 35 2.431 4.988 0.998 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.652 6.576 1.770 1.00 0.00 H new TER 141 MET A 35