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 -134:sc= 0.556 USER MOD Single : A 27 ASN : amide:sc= -0.308 K(o=-0.31,f=-2.8!) 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 -7.915 1.024 6.418 1.00 0.00 N ATOM 2 CA GLY A 25 -7.185 -0.131 5.924 1.00 0.00 C ATOM 3 C GLY A 25 -7.222 -0.190 4.396 1.00 0.00 C ATOM 4 O GLY A 25 -7.612 -1.204 3.819 1.00 0.00 O ATOM 0 HA2 GLY A 25 -6.151 -0.085 6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.617 -1.043 6.337 1.00 0.00 H new ATOM 8 N SER A 26 -6.810 0.910 3.783 1.00 0.00 N ATOM 9 CA SER A 26 -6.792 0.997 2.332 1.00 0.00 C ATOM 10 C SER A 26 -5.616 0.193 1.776 1.00 0.00 C ATOM 11 O SER A 26 -5.181 -0.783 2.386 1.00 0.00 O ATOM 12 CB SER A 26 -6.706 2.453 1.869 1.00 0.00 C ATOM 13 OG SER A 26 -6.952 2.583 0.471 1.00 0.00 O ATOM 0 H SER A 26 -6.486 1.749 4.264 1.00 0.00 H new ATOM 0 HA SER A 26 -7.723 0.578 1.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.429 3.053 2.422 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.718 2.850 2.102 1.00 0.00 H new ATOM 0 HG SER A 26 -6.277 3.172 0.073 1.00 0.00 H new ATOM 18 N ASN A 27 -5.132 0.632 0.623 1.00 0.00 N ATOM 19 CA ASN A 27 -4.014 -0.034 -0.024 1.00 0.00 C ATOM 20 C ASN A 27 -2.705 0.602 0.448 1.00 0.00 C ATOM 21 O ASN A 27 -1.636 0.012 0.300 1.00 0.00 O ATOM 22 CB ASN A 27 -4.091 0.112 -1.544 1.00 0.00 C ATOM 23 CG ASN A 27 -4.289 -1.248 -2.217 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.534 -2.257 -1.575 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.171 -1.219 -3.541 1.00 0.00 N ATOM 0 H ASN A 27 -5.494 1.442 0.120 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.053 -1.091 0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.915 0.775 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.177 0.576 -1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.287 -2.076 -4.082 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.965 -0.340 -4.016 1.00 0.00 H new ATOM 31 N LYS A 28 -2.832 1.797 1.007 1.00 0.00 N ATOM 32 CA LYS A 28 -1.672 2.519 1.501 1.00 0.00 C ATOM 33 C LYS A 28 -0.736 1.542 2.217 1.00 0.00 C ATOM 34 O LYS A 28 0.484 1.676 2.136 1.00 0.00 O ATOM 35 CB LYS A 28 -2.107 3.701 2.368 1.00 0.00 C ATOM 36 CG LYS A 28 -2.929 4.705 1.555 1.00 0.00 C ATOM 37 CD LYS A 28 -2.021 5.584 0.691 1.00 0.00 C ATOM 38 CE LYS A 28 -2.350 7.065 0.882 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.109 7.871 0.925 1.00 0.00 N ATOM 0 H LYS A 28 -3.721 2.283 1.129 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.110 2.951 0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.697 3.341 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.228 4.196 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.637 4.172 0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.514 5.331 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.978 5.403 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.139 5.314 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.987 7.410 0.067 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.912 7.202 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.351 8.874 1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.515 7.552 1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.588 7.754 0.033 1.00 0.00 H new ATOM 48 N GLY A 29 -1.343 0.585 2.902 1.00 0.00 N ATOM 49 CA GLY A 29 -0.579 -0.413 3.632 1.00 0.00 C ATOM 50 C GLY A 29 0.399 -1.139 2.706 1.00 0.00 C ATOM 51 O GLY A 29 1.555 -1.354 3.066 1.00 0.00 O ATOM 0 H GLY A 29 -2.355 0.479 2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.030 0.065 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.258 -1.134 4.088 1.00 0.00 H new ATOM 55 N ALA A 30 -0.102 -1.497 1.533 1.00 0.00 N ATOM 56 CA ALA A 30 0.713 -2.195 0.553 1.00 0.00 C ATOM 57 C ALA A 30 1.532 -1.177 -0.242 1.00 0.00 C ATOM 58 O ALA A 30 2.625 -1.485 -0.713 1.00 0.00 O ATOM 59 CB ALA A 30 -0.185 -3.048 -0.345 1.00 0.00 C ATOM 0 H ALA A 30 -1.062 -1.317 1.239 1.00 0.00 H new ATOM 0 HA ALA A 30 1.413 -2.868 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.427 -3.571 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.723 -3.775 0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.900 -2.406 -0.859 1.00 0.00 H new ATOM 65 N ILE A 31 0.973 0.019 -0.365 1.00 0.00 N ATOM 66 CA ILE A 31 1.637 1.085 -1.095 1.00 0.00 C ATOM 67 C ILE A 31 3.105 1.151 -0.668 1.00 0.00 C ATOM 68 O ILE A 31 3.956 1.606 -1.430 1.00 0.00 O ATOM 69 CB ILE A 31 0.885 2.405 -0.917 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.498 2.342 -1.569 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.712 3.582 -1.439 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.416 1.716 -2.964 1.00 0.00 C ATOM 0 H ILE A 31 0.067 0.273 0.029 1.00 0.00 H new ATOM 0 HA ILE A 31 1.624 0.880 -2.165 1.00 0.00 H new ATOM 0 HB ILE A 31 0.730 2.568 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.173 1.758 -0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.917 3.346 -1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.154 4.508 -1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.652 3.639 -0.890 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.920 3.439 -2.499 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.411 1.682 -3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.241 2.316 -3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.019 0.704 -2.886 1.00 0.00 H new ATOM 83 N ILE A 32 3.356 0.689 0.548 1.00 0.00 N ATOM 84 CA ILE A 32 4.706 0.690 1.085 1.00 0.00 C ATOM 85 C ILE A 32 5.640 -0.026 0.107 1.00 0.00 C ATOM 86 O ILE A 32 6.854 0.163 0.152 1.00 0.00 O ATOM 87 CB ILE A 32 4.722 0.096 2.496 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.069 1.050 3.499 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.143 -0.290 2.912 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.596 0.801 4.914 1.00 0.00 C ATOM 0 H ILE A 32 2.647 0.311 1.177 1.00 0.00 H new ATOM 0 HA ILE A 32 5.074 1.711 1.189 1.00 0.00 H new ATOM 0 HB ILE A 32 4.129 -0.819 2.489 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.269 2.081 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.987 0.918 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.126 -0.709 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.537 -1.031 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.779 0.595 2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.116 1.492 5.608 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.373 -0.224 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.674 0.958 4.933 1.00 0.00 H new ATOM 101 N GLY A 33 5.037 -0.830 -0.756 1.00 0.00 N ATOM 102 CA GLY A 33 5.800 -1.574 -1.744 1.00 0.00 C ATOM 103 C GLY A 33 6.691 -0.641 -2.564 1.00 0.00 C ATOM 104 O GLY A 33 7.598 -1.095 -3.262 1.00 0.00 O ATOM 0 H GLY A 33 4.029 -0.983 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.414 -2.324 -1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.120 -2.109 -2.407 1.00 0.00 H new ATOM 108 N LEU A 34 6.403 0.648 -2.455 1.00 0.00 N ATOM 109 CA LEU A 34 7.168 1.650 -3.178 1.00 0.00 C ATOM 110 C LEU A 34 7.046 2.995 -2.460 1.00 0.00 C ATOM 111 O LEU A 34 6.840 4.027 -3.097 1.00 0.00 O ATOM 112 CB LEU A 34 6.739 1.695 -4.647 1.00 0.00 C ATOM 113 CG LEU A 34 7.689 2.421 -5.601 1.00 0.00 C ATOM 114 CD1 LEU A 34 8.203 1.475 -6.688 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.027 3.668 -6.192 1.00 0.00 C ATOM 0 H LEU A 34 5.650 1.021 -1.877 1.00 0.00 H new ATOM 0 HA LEU A 34 8.226 1.388 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.614 0.671 -5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.762 2.174 -4.705 1.00 0.00 H new ATOM 0 HG LEU A 34 8.555 2.757 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.876 2.016 -7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.739 0.646 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.361 1.088 -7.261 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.724 4.165 -6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.133 3.378 -6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.752 4.350 -5.387 1.00 0.00 H new ATOM 126 N MET A 35 7.179 2.941 -1.144 1.00 0.00 N ATOM 127 CA MET A 35 7.086 4.143 -0.331 1.00 0.00 C ATOM 128 C MET A 35 7.466 3.853 1.122 1.00 0.00 C ATOM 129 O MET A 35 7.708 2.704 1.487 1.00 0.00 O ATOM 130 CB MET A 35 5.657 4.687 -0.387 1.00 0.00 C ATOM 131 CG MET A 35 5.629 6.092 -0.991 1.00 0.00 C ATOM 132 SD MET A 35 5.288 7.298 0.280 1.00 0.00 S ATOM 133 CE MET A 35 3.595 7.696 -0.117 1.00 0.00 C ATOM 0 H MET A 35 7.351 2.084 -0.619 1.00 0.00 H new ATOM 0 HA MET A 35 7.782 4.883 -0.727 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.033 4.019 -0.981 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.233 4.710 0.617 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.586 6.312 -1.465 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.868 6.147 -1.769 1.00 0.00 H new ATOM 0 HE1 MET A 35 3.222 8.442 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.543 8.094 -1.130 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.984 6.796 -0.049 1.00 0.00 H new TER 141 MET A 35