USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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= -2.39! C(o=-2.4!,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 145:sc= -1.07 (180deg=-3.09!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -4.301 -0.377 8.367 1.00 0.00 N ATOM 2 CA GLY A 25 -3.553 -0.377 7.122 1.00 0.00 C ATOM 3 C GLY A 25 -2.584 0.806 7.064 1.00 0.00 C ATOM 4 O GLY A 25 -2.966 1.907 6.669 1.00 0.00 O ATOM 0 HA2 GLY A 25 -2.999 -1.311 7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.243 -0.328 6.279 1.00 0.00 H new ATOM 8 N SER A 26 -1.350 0.539 7.464 1.00 0.00 N ATOM 9 CA SER A 26 -0.323 1.568 7.462 1.00 0.00 C ATOM 10 C SER A 26 0.267 1.716 6.059 1.00 0.00 C ATOM 11 O SER A 26 1.484 1.674 5.886 1.00 0.00 O ATOM 12 CB SER A 26 0.780 1.246 8.472 1.00 0.00 C ATOM 13 OG SER A 26 0.628 1.982 9.682 1.00 0.00 O ATOM 0 H SER A 26 -1.037 -0.375 7.792 1.00 0.00 H new ATOM 0 HA SER A 26 -0.783 2.512 7.756 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.769 0.179 8.693 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.752 1.470 8.031 1.00 0.00 H new ATOM 0 HG SER A 26 1.351 1.747 10.301 1.00 0.00 H new ATOM 18 N ASN A 27 -0.622 1.886 5.092 1.00 0.00 N ATOM 19 CA ASN A 27 -0.204 2.040 3.709 1.00 0.00 C ATOM 20 C ASN A 27 0.086 0.662 3.111 1.00 0.00 C ATOM 21 O ASN A 27 -0.398 0.337 2.028 1.00 0.00 O ATOM 22 CB ASN A 27 1.073 2.877 3.610 1.00 0.00 C ATOM 23 CG ASN A 27 0.998 4.102 4.524 1.00 0.00 C ATOM 24 OD1 ASN A 27 0.186 4.995 4.344 1.00 0.00 O ATOM 25 ND2 ASN A 27 1.888 4.094 5.512 1.00 0.00 N ATOM 0 H ASN A 27 -1.631 1.921 5.239 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.007 2.541 3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.934 2.267 3.883 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.223 3.197 2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.919 4.867 6.177 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.539 3.315 5.605 1.00 0.00 H new ATOM 31 N LYS A 28 0.874 -0.111 3.843 1.00 0.00 N ATOM 32 CA LYS A 28 1.235 -1.447 3.399 1.00 0.00 C ATOM 33 C LYS A 28 -0.008 -2.148 2.847 1.00 0.00 C ATOM 34 O LYS A 28 -1.097 -2.020 3.404 1.00 0.00 O ATOM 35 CB LYS A 28 1.926 -2.217 4.525 1.00 0.00 C ATOM 36 CG LYS A 28 2.946 -1.335 5.248 1.00 0.00 C ATOM 37 CD LYS A 28 2.436 -0.929 6.632 1.00 0.00 C ATOM 38 CE LYS A 28 2.467 -2.115 7.598 1.00 0.00 C ATOM 39 NZ LYS A 28 1.239 -2.144 8.424 1.00 0.00 N ATOM 0 H LYS A 28 1.273 0.162 4.741 1.00 0.00 H new ATOM 0 HA LYS A 28 1.961 -1.396 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.181 -2.575 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.425 -3.096 4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.890 -1.871 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.147 -0.443 4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.049 -0.119 7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.418 -0.548 6.551 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.557 -3.046 7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.344 -2.044 8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.966 -3.131 8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.418 -1.663 9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.470 -1.659 7.920 1.00 0.00 H new ATOM 48 N GLY A 29 0.197 -2.875 1.758 1.00 0.00 N ATOM 49 CA GLY A 29 -0.893 -3.597 1.124 1.00 0.00 C ATOM 50 C GLY A 29 -1.653 -2.696 0.148 1.00 0.00 C ATOM 51 O GLY A 29 -1.980 -3.114 -0.962 1.00 0.00 O ATOM 0 H GLY A 29 1.102 -2.979 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.500 -4.464 0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.577 -3.973 1.885 1.00 0.00 H new ATOM 55 N ALA A 30 -1.911 -1.477 0.596 1.00 0.00 N ATOM 56 CA ALA A 30 -2.626 -0.513 -0.224 1.00 0.00 C ATOM 57 C ALA A 30 -1.626 0.250 -1.095 1.00 0.00 C ATOM 58 O ALA A 30 -1.727 0.234 -2.321 1.00 0.00 O ATOM 59 CB ALA A 30 -3.444 0.416 0.675 1.00 0.00 C ATOM 0 H ALA A 30 -1.638 -1.134 1.517 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.325 -1.019 -0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.980 1.139 0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.159 -0.172 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.776 0.944 1.356 1.00 0.00 H new ATOM 65 N ILE A 31 -0.684 0.899 -0.428 1.00 0.00 N ATOM 66 CA ILE A 31 0.333 1.667 -1.126 1.00 0.00 C ATOM 67 C ILE A 31 1.307 0.708 -1.814 1.00 0.00 C ATOM 68 O ILE A 31 2.191 1.140 -2.552 1.00 0.00 O ATOM 69 CB ILE A 31 1.011 2.652 -0.171 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.295 4.004 -0.178 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.500 2.790 -0.493 1.00 0.00 C ATOM 72 CD1 ILE A 31 0.874 4.925 -1.254 1.00 0.00 C ATOM 0 H ILE A 31 -0.603 0.909 0.589 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.120 2.277 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 31 0.936 2.254 0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.770 3.855 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.391 4.476 0.800 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.958 3.496 0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.985 1.819 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.619 3.154 -1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.348 5.879 -1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.933 5.092 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.754 4.461 -2.233 1.00 0.00 H new ATOM 83 N ILE A 32 1.112 -0.575 -1.548 1.00 0.00 N ATOM 84 CA ILE A 32 1.962 -1.598 -2.132 1.00 0.00 C ATOM 85 C ILE A 32 1.115 -2.828 -2.468 1.00 0.00 C ATOM 86 O ILE A 32 0.311 -3.275 -1.651 1.00 0.00 O ATOM 87 CB ILE A 32 3.146 -1.900 -1.212 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.170 -0.763 -1.245 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.778 -3.250 -1.557 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.033 -0.839 -2.505 1.00 0.00 C ATOM 0 H ILE A 32 0.377 -0.929 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 32 2.397 -1.244 -3.067 1.00 0.00 H new ATOM 0 HB ILE A 32 2.775 -1.970 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.654 0.197 -1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.805 -0.815 -0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.617 -3.440 -0.888 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.035 -4.040 -1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.132 -3.233 -2.588 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.752 -0.020 -2.503 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.566 -1.790 -2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.397 -0.762 -3.387 1.00 0.00 H new ATOM 101 N GLY A 33 1.324 -3.340 -3.672 1.00 0.00 N ATOM 102 CA GLY A 33 0.590 -4.509 -4.126 1.00 0.00 C ATOM 103 C GLY A 33 -0.574 -4.107 -5.034 1.00 0.00 C ATOM 104 O GLY A 33 -0.897 -4.817 -5.985 1.00 0.00 O ATOM 0 H GLY A 33 1.991 -2.967 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.261 -5.178 -4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.211 -5.062 -3.266 1.00 0.00 H new ATOM 108 N LEU A 34 -1.171 -2.969 -4.709 1.00 0.00 N ATOM 109 CA LEU A 34 -2.291 -2.464 -5.484 1.00 0.00 C ATOM 110 C LEU A 34 -1.766 -1.794 -6.755 1.00 0.00 C ATOM 111 O LEU A 34 -2.137 -2.178 -7.863 1.00 0.00 O ATOM 112 CB LEU A 34 -3.169 -1.552 -4.625 1.00 0.00 C ATOM 113 CG LEU A 34 -4.121 -0.627 -5.386 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.430 0.687 -5.756 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.708 -1.331 -6.610 1.00 0.00 C ATOM 0 H LEU A 34 -0.900 -2.383 -3.919 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.936 -3.284 -5.799 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.759 -2.176 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.520 -0.938 -4.001 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.954 -0.378 -4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.129 1.326 -6.296 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.102 1.194 -4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.566 0.479 -6.388 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.381 -0.651 -7.133 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.901 -1.629 -7.280 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.261 -2.215 -6.291 1.00 0.00 H new ATOM 126 N MET A 35 -0.911 -0.802 -6.552 1.00 0.00 N ATOM 127 CA MET A 35 -0.331 -0.074 -7.668 1.00 0.00 C ATOM 128 C MET A 35 0.774 -0.892 -8.341 1.00 0.00 C ATOM 129 O MET A 35 0.558 -1.482 -9.398 1.00 0.00 O ATOM 130 CB MET A 35 0.247 1.251 -7.168 1.00 0.00 C ATOM 131 CG MET A 35 -0.867 2.207 -6.737 1.00 0.00 C ATOM 132 SD MET A 35 -0.526 3.853 -7.338 1.00 0.00 S ATOM 133 CE MET A 35 -2.063 4.659 -6.922 1.00 0.00 C ATOM 0 H MET A 35 -0.606 -0.485 -5.632 1.00 0.00 H new ATOM 0 HA MET A 35 -1.115 0.115 -8.401 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.917 1.066 -6.329 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.843 1.712 -7.956 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.825 1.861 -7.125 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.948 2.217 -5.650 1.00 0.00 H new ATOM 0 HE1 MET A 35 -2.021 5.704 -7.231 1.00 0.00 H new ATOM 0 HE2 MET A 35 -2.885 4.161 -7.436 1.00 0.00 H new ATOM 0 HE3 MET A 35 -2.222 4.605 -5.845 1.00 0.00 H new TER 141 MET A 35