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 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.81) 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 -8.841 0.876 1.724 1.00 0.00 N ATOM 2 CA GLY A 25 -9.042 0.337 0.391 1.00 0.00 C ATOM 3 C GLY A 25 -7.738 0.351 -0.410 1.00 0.00 C ATOM 4 O GLY A 25 -7.365 -0.655 -1.013 1.00 0.00 O ATOM 0 HA2 GLY A 25 -9.419 -0.683 0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.800 0.922 -0.131 1.00 0.00 H new ATOM 8 N SER A 26 -7.079 1.500 -0.388 1.00 0.00 N ATOM 9 CA SER A 26 -5.825 1.657 -1.103 1.00 0.00 C ATOM 10 C SER A 26 -4.723 0.852 -0.410 1.00 0.00 C ATOM 11 O SER A 26 -3.609 0.750 -0.922 1.00 0.00 O ATOM 12 CB SER A 26 -5.426 3.131 -1.197 1.00 0.00 C ATOM 13 OG SER A 26 -4.185 3.306 -1.878 1.00 0.00 O ATOM 0 H SER A 26 -7.391 2.331 0.114 1.00 0.00 H new ATOM 0 HA SER A 26 -5.959 1.279 -2.117 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.207 3.685 -1.718 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.352 3.551 -0.194 1.00 0.00 H new ATOM 0 HG SER A 26 -3.966 4.260 -1.919 1.00 0.00 H new ATOM 18 N ASN A 27 -5.072 0.301 0.742 1.00 0.00 N ATOM 19 CA ASN A 27 -4.127 -0.492 1.510 1.00 0.00 C ATOM 20 C ASN A 27 -2.837 0.308 1.705 1.00 0.00 C ATOM 21 O ASN A 27 -1.754 -0.159 1.360 1.00 0.00 O ATOM 22 CB ASN A 27 -3.773 -1.788 0.778 1.00 0.00 C ATOM 23 CG ASN A 27 -3.387 -2.888 1.768 1.00 0.00 C ATOM 24 OD1 ASN A 27 -2.889 -2.636 2.853 1.00 0.00 O ATOM 25 ND2 ASN A 27 -3.641 -4.120 1.334 1.00 0.00 N ATOM 0 H ASN A 27 -5.997 0.388 1.163 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.589 -0.733 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.623 -2.115 0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.948 -1.607 0.089 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.417 -4.924 1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.060 -4.261 0.415 1.00 0.00 H new ATOM 31 N LYS A 28 -2.998 1.502 2.259 1.00 0.00 N ATOM 32 CA LYS A 28 -1.860 2.371 2.504 1.00 0.00 C ATOM 33 C LYS A 28 -0.693 1.538 3.038 1.00 0.00 C ATOM 34 O LYS A 28 0.464 1.806 2.717 1.00 0.00 O ATOM 35 CB LYS A 28 -2.258 3.529 3.421 1.00 0.00 C ATOM 36 CG LYS A 28 -3.335 4.399 2.770 1.00 0.00 C ATOM 37 CD LYS A 28 -2.725 5.341 1.731 1.00 0.00 C ATOM 38 CE LYS A 28 -3.194 6.781 1.953 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.258 7.735 1.317 1.00 0.00 N ATOM 0 H LYS A 28 -3.898 1.887 2.544 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.525 2.831 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.626 3.137 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.382 4.137 3.646 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.083 3.764 2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.850 4.980 3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.637 5.296 1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.005 5.014 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.194 6.912 1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.262 6.987 3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.591 8.707 1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.311 7.621 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.213 7.548 0.295 1.00 0.00 H new ATOM 48 N GLY A 29 -1.036 0.544 3.844 1.00 0.00 N ATOM 49 CA GLY A 29 -0.032 -0.330 4.425 1.00 0.00 C ATOM 50 C GLY A 29 0.832 -0.972 3.336 1.00 0.00 C ATOM 51 O GLY A 29 2.054 -1.034 3.466 1.00 0.00 O ATOM 0 H GLY A 29 -1.996 0.325 4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.600 0.239 5.107 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.518 -1.108 5.014 1.00 0.00 H new ATOM 55 N ALA A 30 0.163 -1.432 2.289 1.00 0.00 N ATOM 56 CA ALA A 30 0.854 -2.067 1.181 1.00 0.00 C ATOM 57 C ALA A 30 1.378 -0.989 0.228 1.00 0.00 C ATOM 58 O ALA A 30 2.389 -1.188 -0.443 1.00 0.00 O ATOM 59 CB ALA A 30 -0.090 -3.049 0.485 1.00 0.00 C ATOM 0 H ALA A 30 -0.850 -1.377 2.185 1.00 0.00 H new ATOM 0 HA ALA A 30 1.711 -2.637 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.429 -3.525 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.412 -3.810 1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.961 -2.512 0.109 1.00 0.00 H new ATOM 65 N ILE A 31 0.665 0.128 0.200 1.00 0.00 N ATOM 66 CA ILE A 31 1.046 1.236 -0.659 1.00 0.00 C ATOM 67 C ILE A 31 2.547 1.493 -0.519 1.00 0.00 C ATOM 68 O ILE A 31 3.178 2.021 -1.433 1.00 0.00 O ATOM 69 CB ILE A 31 0.181 2.464 -0.363 1.00 0.00 C ATOM 70 CG1 ILE A 31 -1.281 2.208 -0.734 1.00 0.00 C ATOM 71 CG2 ILE A 31 0.740 3.707 -1.057 1.00 0.00 C ATOM 72 CD1 ILE A 31 -1.388 1.535 -2.103 1.00 0.00 C ATOM 0 H ILE A 31 -0.174 0.289 0.758 1.00 0.00 H new ATOM 0 HA ILE A 31 0.862 0.988 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 31 0.211 2.653 0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.747 1.577 0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.828 3.151 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.107 4.565 -0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.752 3.898 -0.701 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.759 3.544 -2.135 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.437 1.364 -2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.943 2.179 -2.861 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.860 0.581 -2.082 1.00 0.00 H new ATOM 83 N ILE A 32 3.076 1.106 0.633 1.00 0.00 N ATOM 84 CA ILE A 32 4.492 1.287 0.904 1.00 0.00 C ATOM 85 C ILE A 32 5.309 0.641 -0.217 1.00 0.00 C ATOM 86 O ILE A 32 6.482 0.962 -0.400 1.00 0.00 O ATOM 87 CB ILE A 32 4.841 0.765 2.299 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.257 1.670 3.385 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.353 0.586 2.455 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.072 1.574 4.677 1.00 0.00 C ATOM 0 H ILE A 32 2.549 0.668 1.389 1.00 0.00 H new ATOM 0 HA ILE A 32 4.746 2.347 0.913 1.00 0.00 H new ATOM 0 HB ILE A 32 4.386 -0.218 2.419 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.244 2.702 3.035 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.223 1.387 3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.574 0.214 3.455 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.713 -0.128 1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.850 1.545 2.306 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.635 2.227 5.432 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.063 0.545 5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.100 1.881 4.483 1.00 0.00 H new ATOM 101 N GLY A 33 4.656 -0.260 -0.937 1.00 0.00 N ATOM 102 CA GLY A 33 5.308 -0.954 -2.035 1.00 0.00 C ATOM 103 C GLY A 33 5.883 0.038 -3.047 1.00 0.00 C ATOM 104 O GLY A 33 6.673 -0.339 -3.912 1.00 0.00 O ATOM 0 H GLY A 33 3.683 -0.525 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.106 -1.587 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.593 -1.611 -2.530 1.00 0.00 H new ATOM 108 N LEU A 34 5.465 1.287 -2.906 1.00 0.00 N ATOM 109 CA LEU A 34 5.929 2.336 -3.799 1.00 0.00 C ATOM 110 C LEU A 34 5.667 3.700 -3.155 1.00 0.00 C ATOM 111 O LEU A 34 5.196 4.623 -3.818 1.00 0.00 O ATOM 112 CB LEU A 34 5.300 2.179 -5.184 1.00 0.00 C ATOM 113 CG LEU A 34 6.166 2.614 -6.367 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.673 4.046 -6.180 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.312 1.627 -6.600 1.00 0.00 C ATOM 0 H LEU A 34 4.811 1.597 -2.187 1.00 0.00 H new ATOM 0 HA LEU A 34 7.005 2.256 -3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.031 1.132 -5.322 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.373 2.752 -5.207 1.00 0.00 H new ATOM 0 HG LEU A 34 5.546 2.607 -7.264 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.286 4.330 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.824 4.725 -6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.271 4.105 -5.270 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.912 1.960 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.937 1.579 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.904 0.639 -6.811 1.00 0.00 H new ATOM 126 N MET A 35 5.983 3.783 -1.871 1.00 0.00 N ATOM 127 CA MET A 35 5.787 5.018 -1.130 1.00 0.00 C ATOM 128 C MET A 35 6.237 6.227 -1.952 1.00 0.00 C ATOM 129 O MET A 35 5.415 6.906 -2.566 1.00 0.00 O ATOM 130 CB MET A 35 6.583 4.962 0.175 1.00 0.00 C ATOM 131 CG MET A 35 8.088 4.929 -0.102 1.00 0.00 C ATOM 132 SD MET A 35 8.735 3.301 0.239 1.00 0.00 S ATOM 133 CE MET A 35 10.391 3.727 0.752 1.00 0.00 C ATOM 0 H MET A 35 6.373 3.015 -1.325 1.00 0.00 H new ATOM 0 HA MET A 35 4.724 5.125 -0.913 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.342 5.829 0.790 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.295 4.078 0.743 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.281 5.196 -1.141 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.596 5.668 0.517 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.939 2.819 1.004 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.901 4.245 -0.060 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.345 4.377 1.626 1.00 0.00 H new TER 141 MET A 35