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= -7.72! K(o=-7.7!,f=-3.2) 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 1.778 1.169 9.011 1.00 0.00 N ATOM 2 CA GLY A 25 0.560 1.471 9.744 1.00 0.00 C ATOM 3 C GLY A 25 -0.536 1.976 8.804 1.00 0.00 C ATOM 4 O GLY A 25 -1.688 1.557 8.904 1.00 0.00 O ATOM 0 HA2 GLY A 25 0.214 0.578 10.265 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.767 2.224 10.505 1.00 0.00 H new ATOM 8 N SER A 26 -0.138 2.870 7.910 1.00 0.00 N ATOM 9 CA SER A 26 -1.071 3.437 6.952 1.00 0.00 C ATOM 10 C SER A 26 -1.896 2.324 6.303 1.00 0.00 C ATOM 11 O SER A 26 -3.026 2.064 6.713 1.00 0.00 O ATOM 12 CB SER A 26 -0.337 4.248 5.881 1.00 0.00 C ATOM 13 OG SER A 26 -0.691 5.627 5.920 1.00 0.00 O ATOM 0 H SER A 26 0.818 3.215 7.829 1.00 0.00 H new ATOM 0 HA SER A 26 -1.740 4.112 7.485 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.739 4.146 6.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.569 3.842 4.896 1.00 0.00 H new ATOM 0 HG SER A 26 -0.201 6.110 5.223 1.00 0.00 H new ATOM 18 N ASN A 27 -1.298 1.697 5.299 1.00 0.00 N ATOM 19 CA ASN A 27 -1.964 0.619 4.590 1.00 0.00 C ATOM 20 C ASN A 27 -0.921 -0.401 4.127 1.00 0.00 C ATOM 21 O ASN A 27 -1.165 -1.165 3.194 1.00 0.00 O ATOM 22 CB ASN A 27 -2.695 1.142 3.352 1.00 0.00 C ATOM 23 CG ASN A 27 -2.268 2.575 3.027 1.00 0.00 C ATOM 24 OD1 ASN A 27 -3.080 3.470 2.866 1.00 0.00 O ATOM 25 ND2 ASN A 27 -0.951 2.740 2.942 1.00 0.00 N ATOM 0 H ASN A 27 -0.361 1.916 4.961 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.685 0.164 5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.485 0.494 2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.771 1.109 3.520 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.565 3.660 2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.327 1.946 3.088 1.00 0.00 H new ATOM 31 N LYS A 28 0.221 -0.379 4.799 1.00 0.00 N ATOM 32 CA LYS A 28 1.302 -1.292 4.468 1.00 0.00 C ATOM 33 C LYS A 28 0.721 -2.554 3.828 1.00 0.00 C ATOM 34 O LYS A 28 -0.192 -3.169 4.378 1.00 0.00 O ATOM 35 CB LYS A 28 2.165 -1.569 5.702 1.00 0.00 C ATOM 36 CG LYS A 28 1.410 -1.224 6.987 1.00 0.00 C ATOM 37 CD LYS A 28 2.004 -1.966 8.187 1.00 0.00 C ATOM 38 CE LYS A 28 1.726 -3.468 8.096 1.00 0.00 C ATOM 39 NZ LYS A 28 1.033 -3.941 9.314 1.00 0.00 N ATOM 0 H LYS A 28 0.421 0.257 5.571 1.00 0.00 H new ATOM 0 HA LYS A 28 1.970 -0.841 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.457 -2.619 5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.083 -0.984 5.647 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.454 -0.149 7.161 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.358 -1.487 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.079 -1.794 8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.581 -1.570 9.110 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.115 -3.678 7.218 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.663 -4.010 7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.852 -4.962 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.629 -3.758 10.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.130 -3.436 9.418 1.00 0.00 H new ATOM 48 N GLY A 29 1.271 -2.901 2.674 1.00 0.00 N ATOM 49 CA GLY A 29 0.819 -4.079 1.953 1.00 0.00 C ATOM 50 C GLY A 29 -0.178 -3.699 0.855 1.00 0.00 C ATOM 51 O GLY A 29 -0.412 -4.476 -0.069 1.00 0.00 O ATOM 0 H GLY A 29 2.026 -2.387 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.674 -4.591 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.353 -4.778 2.647 1.00 0.00 H new ATOM 55 N ALA A 30 -0.738 -2.507 0.995 1.00 0.00 N ATOM 56 CA ALA A 30 -1.703 -2.015 0.027 1.00 0.00 C ATOM 57 C ALA A 30 -1.081 -0.868 -0.770 1.00 0.00 C ATOM 58 O ALA A 30 -1.505 -0.583 -1.889 1.00 0.00 O ATOM 59 CB ALA A 30 -2.984 -1.597 0.751 1.00 0.00 C ATOM 0 H ALA A 30 -0.542 -1.867 1.765 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.971 -2.799 -0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.708 -1.228 0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.402 -2.456 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.756 -0.809 1.469 1.00 0.00 H new ATOM 65 N ILE A 31 -0.086 -0.239 -0.162 1.00 0.00 N ATOM 66 CA ILE A 31 0.598 0.873 -0.801 1.00 0.00 C ATOM 67 C ILE A 31 1.376 0.358 -2.013 1.00 0.00 C ATOM 68 O ILE A 31 1.889 1.146 -2.807 1.00 0.00 O ATOM 69 CB ILE A 31 1.465 1.622 0.213 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.735 2.854 0.754 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.826 1.981 -0.388 1.00 0.00 C ATOM 72 CD1 ILE A 31 1.069 4.097 -0.073 1.00 0.00 C ATOM 0 H ILE A 31 0.263 -0.478 0.766 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.123 1.603 -1.170 1.00 0.00 H new ATOM 0 HB ILE A 31 1.651 0.960 1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.341 2.680 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.015 3.019 1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.422 2.513 0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.345 1.069 -0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.682 2.617 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.537 4.958 0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.142 4.282 -0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.766 3.938 -1.108 1.00 0.00 H new ATOM 83 N ILE A 32 1.439 -0.961 -2.119 1.00 0.00 N ATOM 84 CA ILE A 32 2.145 -1.591 -3.222 1.00 0.00 C ATOM 85 C ILE A 32 1.354 -2.810 -3.699 1.00 0.00 C ATOM 86 O ILE A 32 1.922 -3.736 -4.277 1.00 0.00 O ATOM 87 CB ILE A 32 3.586 -1.911 -2.821 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.116 -0.888 -1.814 1.00 0.00 C ATOM 89 CG2 ILE A 32 4.487 -2.021 -4.053 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.569 -1.188 -1.441 1.00 0.00 C ATOM 0 H ILE A 32 1.013 -1.611 -1.459 1.00 0.00 H new ATOM 0 HA ILE A 32 2.218 -0.908 -4.068 1.00 0.00 H new ATOM 0 HB ILE A 32 3.594 -2.883 -2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.045 0.114 -2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.497 -0.901 -0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.506 -2.249 -3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.120 -2.816 -4.702 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.477 -1.076 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.921 -0.446 -0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.633 -2.181 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.190 -1.151 -2.336 1.00 0.00 H new ATOM 101 N GLY A 33 0.055 -2.772 -3.440 1.00 0.00 N ATOM 102 CA GLY A 33 -0.819 -3.862 -3.836 1.00 0.00 C ATOM 103 C GLY A 33 -1.893 -3.377 -4.813 1.00 0.00 C ATOM 104 O GLY A 33 -2.615 -4.182 -5.397 1.00 0.00 O ATOM 0 H GLY A 33 -0.413 -2.003 -2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.231 -4.654 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.293 -4.292 -2.953 1.00 0.00 H new ATOM 108 N LEU A 34 -1.964 -2.061 -4.958 1.00 0.00 N ATOM 109 CA LEU A 34 -2.937 -1.460 -5.853 1.00 0.00 C ATOM 110 C LEU A 34 -2.276 -1.177 -7.204 1.00 0.00 C ATOM 111 O LEU A 34 -2.767 -1.613 -8.243 1.00 0.00 O ATOM 112 CB LEU A 34 -3.568 -0.224 -5.208 1.00 0.00 C ATOM 113 CG LEU A 34 -4.314 0.719 -6.152 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.464 1.945 -6.490 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.781 -0.019 -7.408 1.00 0.00 C ATOM 0 H LEU A 34 -1.364 -1.396 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.760 -2.151 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.262 -0.556 -4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.782 0.342 -4.708 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.206 1.079 -5.639 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.019 2.598 -7.163 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.225 2.486 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.541 1.626 -6.974 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.309 0.675 -8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.917 -0.427 -7.933 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.450 -0.831 -7.125 1.00 0.00 H new ATOM 126 N MET A 35 -1.169 -0.450 -7.144 1.00 0.00 N ATOM 127 CA MET A 35 -0.435 -0.104 -8.350 1.00 0.00 C ATOM 128 C MET A 35 0.927 -0.799 -8.379 1.00 0.00 C ATOM 129 O MET A 35 1.890 -0.264 -8.927 1.00 0.00 O ATOM 130 CB MET A 35 -0.236 1.411 -8.410 1.00 0.00 C ATOM 131 CG MET A 35 -0.092 2.002 -7.006 1.00 0.00 C ATOM 132 SD MET A 35 0.746 3.576 -7.089 1.00 0.00 S ATOM 133 CE MET A 35 -0.621 4.630 -7.545 1.00 0.00 C ATOM 0 H MET A 35 -0.763 -0.091 -6.280 1.00 0.00 H new ATOM 0 HA MET A 35 -1.012 -0.438 -9.213 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.652 1.642 -8.998 1.00 0.00 H new ATOM 0 HB3 MET A 35 -1.083 1.873 -8.918 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.075 2.128 -6.553 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.467 1.316 -6.369 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.272 5.658 -7.640 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.035 4.298 -8.497 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.392 4.579 -6.776 1.00 0.00 H new TER 141 MET A 35