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= -2.61! K(o=-2.6!,f=-1) 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 -1.667 -2.664 5.980 1.00 0.00 N ATOM 2 CA GLY A 25 -3.105 -2.508 5.847 1.00 0.00 C ATOM 3 C GLY A 25 -3.472 -1.060 5.517 1.00 0.00 C ATOM 4 O GLY A 25 -4.315 -0.811 4.655 1.00 0.00 O ATOM 0 HA2 GLY A 25 -3.475 -3.168 5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.594 -2.809 6.774 1.00 0.00 H new ATOM 8 N SER A 26 -2.821 -0.143 6.218 1.00 0.00 N ATOM 9 CA SER A 26 -3.068 1.273 6.009 1.00 0.00 C ATOM 10 C SER A 26 -2.401 1.735 4.712 1.00 0.00 C ATOM 11 O SER A 26 -3.051 1.816 3.671 1.00 0.00 O ATOM 12 CB SER A 26 -2.559 2.101 7.191 1.00 0.00 C ATOM 13 OG SER A 26 -3.627 2.689 7.930 1.00 0.00 O ATOM 0 H SER A 26 -2.123 -0.354 6.931 1.00 0.00 H new ATOM 0 HA SER A 26 -4.145 1.424 5.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.968 1.466 7.851 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.896 2.885 6.826 1.00 0.00 H new ATOM 0 HG SER A 26 -3.261 3.208 8.677 1.00 0.00 H new ATOM 18 N ASN A 27 -1.114 2.026 4.817 1.00 0.00 N ATOM 19 CA ASN A 27 -0.352 2.478 3.665 1.00 0.00 C ATOM 20 C ASN A 27 0.633 1.384 3.249 1.00 0.00 C ATOM 21 O ASN A 27 1.191 1.429 2.154 1.00 0.00 O ATOM 22 CB ASN A 27 0.452 3.737 3.995 1.00 0.00 C ATOM 23 CG ASN A 27 0.914 3.725 5.453 1.00 0.00 C ATOM 24 OD1 ASN A 27 2.047 3.403 5.770 1.00 0.00 O ATOM 25 ND2 ASN A 27 -0.023 4.094 6.322 1.00 0.00 N ATOM 0 H ASN A 27 -0.578 1.958 5.682 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.055 2.700 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.318 3.803 3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.158 4.621 3.810 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.188 4.119 7.320 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.953 4.352 5.991 1.00 0.00 H new ATOM 31 N LYS A 28 0.817 0.426 4.146 1.00 0.00 N ATOM 32 CA LYS A 28 1.725 -0.678 3.886 1.00 0.00 C ATOM 33 C LYS A 28 0.997 -1.752 3.074 1.00 0.00 C ATOM 34 O LYS A 28 1.625 -2.667 2.545 1.00 0.00 O ATOM 35 CB LYS A 28 2.326 -1.198 5.194 1.00 0.00 C ATOM 36 CG LYS A 28 3.701 -0.578 5.450 1.00 0.00 C ATOM 37 CD LYS A 28 4.805 -1.633 5.351 1.00 0.00 C ATOM 38 CE LYS A 28 5.193 -2.151 6.737 1.00 0.00 C ATOM 39 NZ LYS A 28 6.407 -2.993 6.654 1.00 0.00 N ATOM 0 H LYS A 28 0.353 0.392 5.054 1.00 0.00 H new ATOM 0 HA LYS A 28 2.570 -0.342 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.658 -0.965 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.415 -2.284 5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.886 0.216 4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.719 -0.119 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.466 -2.462 4.730 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.679 -1.205 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.371 -1.311 7.409 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.371 -2.729 7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.657 -3.337 7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.225 -3.804 6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.194 -2.431 6.271 1.00 0.00 H new ATOM 48 N GLY A 29 -0.318 -1.603 3.003 1.00 0.00 N ATOM 49 CA GLY A 29 -1.138 -2.549 2.266 1.00 0.00 C ATOM 50 C GLY A 29 -1.989 -1.833 1.214 1.00 0.00 C ATOM 51 O GLY A 29 -2.905 -2.425 0.644 1.00 0.00 O ATOM 0 H GLY A 29 -0.835 -0.842 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.500 -3.288 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.785 -3.090 2.956 1.00 0.00 H new ATOM 55 N ALA A 30 -1.658 -0.570 0.991 1.00 0.00 N ATOM 56 CA ALA A 30 -2.381 0.233 0.019 1.00 0.00 C ATOM 57 C ALA A 30 -1.411 0.711 -1.064 1.00 0.00 C ATOM 58 O ALA A 30 -1.698 0.594 -2.254 1.00 0.00 O ATOM 59 CB ALA A 30 -3.077 1.395 0.733 1.00 0.00 C ATOM 0 H ALA A 30 -0.899 -0.083 1.467 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.154 -0.360 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.619 1.997 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.776 1.002 1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.332 2.014 1.233 1.00 0.00 H new ATOM 65 N ILE A 31 -0.283 1.237 -0.612 1.00 0.00 N ATOM 66 CA ILE A 31 0.731 1.732 -1.528 1.00 0.00 C ATOM 67 C ILE A 31 1.436 0.548 -2.192 1.00 0.00 C ATOM 68 O ILE A 31 2.280 0.733 -3.067 1.00 0.00 O ATOM 69 CB ILE A 31 1.683 2.689 -0.807 1.00 0.00 C ATOM 70 CG1 ILE A 31 1.121 4.112 -0.789 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.084 2.634 -1.420 1.00 0.00 C ATOM 72 CD1 ILE A 31 2.231 5.137 -0.543 1.00 0.00 C ATOM 0 H ILE A 31 -0.048 1.331 0.376 1.00 0.00 H new ATOM 0 HA ILE A 31 0.271 2.316 -2.325 1.00 0.00 H new ATOM 0 HB ILE A 31 1.772 2.365 0.230 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.629 4.324 -1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.363 4.198 -0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.741 3.323 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.478 1.621 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.033 2.918 -2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.805 6.140 -0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.705 4.936 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.975 5.065 -1.336 1.00 0.00 H new ATOM 83 N ILE A 32 1.063 -0.645 -1.749 1.00 0.00 N ATOM 84 CA ILE A 32 1.648 -1.859 -2.289 1.00 0.00 C ATOM 85 C ILE A 32 0.566 -2.934 -2.406 1.00 0.00 C ATOM 86 O ILE A 32 -0.214 -3.137 -1.477 1.00 0.00 O ATOM 87 CB ILE A 32 2.855 -2.290 -1.453 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.652 -1.075 -0.972 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.730 -3.282 -2.222 1.00 0.00 C ATOM 90 CD1 ILE A 32 3.010 -0.454 0.269 1.00 0.00 C ATOM 0 H ILE A 32 0.363 -0.795 -1.022 1.00 0.00 H new ATOM 0 HA ILE A 32 2.032 -1.682 -3.294 1.00 0.00 H new ATOM 0 HB ILE A 32 2.488 -2.806 -0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.675 -1.374 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.706 -0.332 -1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.580 -3.572 -1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.144 -4.167 -2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.090 -2.815 -3.139 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.596 0.407 0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.995 -0.134 0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.980 -1.192 1.071 1.00 0.00 H new ATOM 101 N GLY A 33 0.553 -3.594 -3.554 1.00 0.00 N ATOM 102 CA GLY A 33 -0.421 -4.643 -3.805 1.00 0.00 C ATOM 103 C GLY A 33 -1.597 -4.113 -4.626 1.00 0.00 C ATOM 104 O GLY A 33 -2.156 -4.832 -5.452 1.00 0.00 O ATOM 0 H GLY A 33 1.202 -3.423 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.055 -5.467 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.784 -5.041 -2.858 1.00 0.00 H new ATOM 108 N LEU A 34 -1.940 -2.859 -4.370 1.00 0.00 N ATOM 109 CA LEU A 34 -3.041 -2.224 -5.075 1.00 0.00 C ATOM 110 C LEU A 34 -2.576 -1.815 -6.474 1.00 0.00 C ATOM 111 O LEU A 34 -3.157 -2.237 -7.473 1.00 0.00 O ATOM 112 CB LEU A 34 -3.608 -1.066 -4.252 1.00 0.00 C ATOM 113 CG LEU A 34 -4.510 -0.087 -5.006 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.757 1.198 -5.351 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.119 -0.745 -6.245 1.00 0.00 C ATOM 0 H LEU A 34 -1.475 -2.265 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.865 -2.925 -5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.173 -1.482 -3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.775 -0.507 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.336 0.190 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.421 1.876 -5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.413 1.676 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.899 0.959 -5.979 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.756 -0.027 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.322 -1.070 -6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.714 -1.607 -5.944 1.00 0.00 H new ATOM 126 N MET A 35 -1.533 -0.999 -6.502 1.00 0.00 N ATOM 127 CA MET A 35 -0.984 -0.528 -7.761 1.00 0.00 C ATOM 128 C MET A 35 0.396 -1.136 -8.019 1.00 0.00 C ATOM 129 O MET A 35 1.106 -1.495 -7.081 1.00 0.00 O ATOM 130 CB MET A 35 -0.873 0.997 -7.732 1.00 0.00 C ATOM 131 CG MET A 35 -0.515 1.494 -6.329 1.00 0.00 C ATOM 132 SD MET A 35 0.277 3.091 -6.431 1.00 0.00 S ATOM 133 CE MET A 35 1.973 2.582 -6.659 1.00 0.00 C ATOM 0 H MET A 35 -1.053 -0.652 -5.672 1.00 0.00 H new ATOM 0 HA MET A 35 -1.652 -0.837 -8.565 1.00 0.00 H new ATOM 0 HB2 MET A 35 -0.113 1.324 -8.442 1.00 0.00 H new ATOM 0 HB3 MET A 35 -1.817 1.440 -8.049 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.415 1.564 -5.718 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.148 0.781 -5.840 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.609 3.463 -6.742 1.00 0.00 H new ATOM 0 HE2 MET A 35 2.291 1.984 -5.805 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.055 1.988 -7.569 1.00 0.00 H new TER 141 MET A 35