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= 0.543 USER MOD Single : A 27 ASN : amide:sc= -1.59 K(o=-1.6,f=-0.012) 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 -11.215 1.143 -0.831 1.00 0.00 N ATOM 2 CA GLY A 25 -10.444 -0.056 -0.552 1.00 0.00 C ATOM 3 C GLY A 25 -8.964 0.156 -0.873 1.00 0.00 C ATOM 4 O GLY A 25 -8.411 -0.511 -1.747 1.00 0.00 O ATOM 0 HA2 GLY A 25 -10.557 -0.329 0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.832 -0.887 -1.141 1.00 0.00 H new ATOM 8 N SER A 26 -8.362 1.089 -0.148 1.00 0.00 N ATOM 9 CA SER A 26 -6.956 1.398 -0.344 1.00 0.00 C ATOM 10 C SER A 26 -6.087 0.302 0.277 1.00 0.00 C ATOM 11 O SER A 26 -6.507 -0.850 0.368 1.00 0.00 O ATOM 12 CB SER A 26 -6.603 2.760 0.256 1.00 0.00 C ATOM 13 OG SER A 26 -5.317 3.210 -0.162 1.00 0.00 O ATOM 0 H SER A 26 -8.823 1.640 0.576 1.00 0.00 H new ATOM 0 HA SER A 26 -6.762 1.442 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.356 3.492 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.628 2.695 1.344 1.00 0.00 H new ATOM 0 HG SER A 26 -5.129 4.083 0.241 1.00 0.00 H new ATOM 18 N ASN A 27 -4.892 0.701 0.689 1.00 0.00 N ATOM 19 CA ASN A 27 -3.961 -0.233 1.298 1.00 0.00 C ATOM 20 C ASN A 27 -2.633 0.478 1.562 1.00 0.00 C ATOM 21 O ASN A 27 -1.571 -0.031 1.205 1.00 0.00 O ATOM 22 CB ASN A 27 -3.688 -1.421 0.374 1.00 0.00 C ATOM 23 CG ASN A 27 -3.511 -2.711 1.177 1.00 0.00 C ATOM 24 OD1 ASN A 27 -3.932 -3.784 0.776 1.00 0.00 O ATOM 25 ND2 ASN A 27 -2.868 -2.548 2.329 1.00 0.00 N ATOM 0 H ASN A 27 -4.548 1.658 0.613 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.404 -0.594 2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.513 -1.536 -0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.791 -1.229 -0.215 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.701 -3.349 2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.542 -1.622 2.604 1.00 0.00 H new ATOM 31 N LYS A 28 -2.735 1.643 2.185 1.00 0.00 N ATOM 32 CA LYS A 28 -1.554 2.429 2.501 1.00 0.00 C ATOM 33 C LYS A 28 -0.447 1.499 3.004 1.00 0.00 C ATOM 34 O LYS A 28 0.729 1.718 2.720 1.00 0.00 O ATOM 35 CB LYS A 28 -1.904 3.554 3.477 1.00 0.00 C ATOM 36 CG LYS A 28 -2.916 4.521 2.859 1.00 0.00 C ATOM 37 CD LYS A 28 -2.231 5.485 1.889 1.00 0.00 C ATOM 38 CE LYS A 28 -2.616 6.934 2.194 1.00 0.00 C ATOM 39 NZ LYS A 28 -3.653 7.404 1.248 1.00 0.00 N ATOM 0 H LYS A 28 -3.617 2.062 2.479 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.174 2.922 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.314 3.130 4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.999 4.096 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.688 3.959 2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.414 5.085 3.648 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.149 5.370 1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.512 5.238 0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.986 7.011 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.736 7.573 2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.903 8.389 1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.287 7.349 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.499 6.805 1.334 1.00 0.00 H new ATOM 48 N GLY A 29 -0.864 0.482 3.744 1.00 0.00 N ATOM 49 CA GLY A 29 0.077 -0.481 4.289 1.00 0.00 C ATOM 50 C GLY A 29 0.919 -1.114 3.179 1.00 0.00 C ATOM 51 O GLY A 29 2.131 -1.267 3.326 1.00 0.00 O ATOM 0 H GLY A 29 -1.841 0.304 3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.730 0.011 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.464 -1.259 4.828 1.00 0.00 H new ATOM 55 N ALA A 30 0.244 -1.466 2.096 1.00 0.00 N ATOM 56 CA ALA A 30 0.915 -2.079 0.962 1.00 0.00 C ATOM 57 C ALA A 30 1.517 -0.984 0.079 1.00 0.00 C ATOM 58 O ALA A 30 2.521 -1.209 -0.597 1.00 0.00 O ATOM 59 CB ALA A 30 -0.073 -2.964 0.200 1.00 0.00 C ATOM 0 H ALA A 30 -0.761 -1.339 1.979 1.00 0.00 H new ATOM 0 HA ALA A 30 1.731 -2.718 1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.431 -3.423 -0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.450 -3.743 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.905 -2.357 -0.156 1.00 0.00 H new ATOM 65 N ILE A 31 0.879 0.177 0.112 1.00 0.00 N ATOM 66 CA ILE A 31 1.339 1.306 -0.677 1.00 0.00 C ATOM 67 C ILE A 31 2.851 1.462 -0.503 1.00 0.00 C ATOM 68 O ILE A 31 3.527 2.007 -1.375 1.00 0.00 O ATOM 69 CB ILE A 31 0.546 2.566 -0.323 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.921 2.424 -0.733 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.194 3.811 -0.931 1.00 0.00 C ATOM 72 CD1 ILE A 31 -1.042 1.842 -2.142 1.00 0.00 C ATOM 0 H ILE A 31 0.047 0.360 0.673 1.00 0.00 H new ATOM 0 HA ILE A 31 1.156 1.130 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 31 0.567 2.689 0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.440 1.779 -0.024 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.409 3.398 -0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.610 4.692 -0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.208 3.918 -0.547 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.225 3.712 -2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.095 1.751 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.543 2.501 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.574 0.858 -2.171 1.00 0.00 H new ATOM 83 N ILE A 32 3.338 0.974 0.627 1.00 0.00 N ATOM 84 CA ILE A 32 4.759 1.052 0.927 1.00 0.00 C ATOM 85 C ILE A 32 5.551 0.409 -0.213 1.00 0.00 C ATOM 86 O ILE A 32 6.747 0.657 -0.359 1.00 0.00 O ATOM 87 CB ILE A 32 5.051 0.442 2.299 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.498 1.324 3.420 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.547 0.168 2.469 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.282 1.116 4.718 1.00 0.00 C ATOM 0 H ILE A 32 2.775 0.522 1.347 1.00 0.00 H new ATOM 0 HA ILE A 32 5.079 2.092 0.992 1.00 0.00 H new ATOM 0 HB ILE A 32 4.538 -0.518 2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.550 2.371 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.446 1.092 3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.728 -0.265 3.453 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.879 -0.528 1.699 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.101 1.102 2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.869 1.754 5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.207 0.073 5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.329 1.372 4.556 1.00 0.00 H new ATOM 101 N GLY A 33 4.853 -0.402 -0.994 1.00 0.00 N ATOM 102 CA GLY A 33 5.476 -1.081 -2.117 1.00 0.00 C ATOM 103 C GLY A 33 6.130 -0.078 -3.070 1.00 0.00 C ATOM 104 O GLY A 33 6.905 -0.463 -3.944 1.00 0.00 O ATOM 0 H GLY A 33 3.861 -0.604 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.226 -1.783 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.728 -1.664 -2.654 1.00 0.00 H new ATOM 108 N LEU A 34 5.794 1.187 -2.867 1.00 0.00 N ATOM 109 CA LEU A 34 6.340 2.248 -3.698 1.00 0.00 C ATOM 110 C LEU A 34 6.157 3.590 -2.987 1.00 0.00 C ATOM 111 O LEU A 34 5.762 4.576 -3.607 1.00 0.00 O ATOM 112 CB LEU A 34 5.722 2.203 -5.097 1.00 0.00 C ATOM 113 CG LEU A 34 6.690 2.411 -6.263 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.586 1.268 -7.273 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.473 3.777 -6.919 1.00 0.00 C ATOM 0 H LEU A 34 5.151 1.502 -2.140 1.00 0.00 H new ATOM 0 HA LEU A 34 7.411 2.107 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.231 1.238 -5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.945 2.966 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 34 7.706 2.400 -5.869 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.285 1.441 -8.092 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.828 0.325 -6.782 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.571 1.221 -7.667 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.174 3.899 -7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.452 3.841 -7.296 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.638 4.564 -6.183 1.00 0.00 H new ATOM 126 N MET A 35 6.454 3.585 -1.695 1.00 0.00 N ATOM 127 CA MET A 35 6.328 4.791 -0.893 1.00 0.00 C ATOM 128 C MET A 35 6.871 6.008 -1.644 1.00 0.00 C ATOM 129 O MET A 35 6.116 6.728 -2.296 1.00 0.00 O ATOM 130 CB MET A 35 7.095 4.615 0.418 1.00 0.00 C ATOM 131 CG MET A 35 8.605 4.621 0.174 1.00 0.00 C ATOM 132 SD MET A 35 9.267 6.250 0.480 1.00 0.00 S ATOM 133 CE MET A 35 10.122 5.953 2.018 1.00 0.00 C ATOM 0 H MET A 35 6.781 2.765 -1.184 1.00 0.00 H new ATOM 0 HA MET A 35 5.271 4.958 -0.685 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.831 5.416 1.108 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.803 3.678 0.891 1.00 0.00 H new ATOM 0 HG2 MET A 35 9.090 3.894 0.826 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.817 4.320 -0.852 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.597 6.875 2.354 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.410 5.616 2.771 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.883 5.187 1.869 1.00 0.00 H new TER 141 MET A 35