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= -6.12! C(o=-6.1!,f=-15!) 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 -2.369 -2.407 7.053 1.00 0.00 N ATOM 2 CA GLY A 25 -3.577 -1.702 7.447 1.00 0.00 C ATOM 3 C GLY A 25 -3.458 -0.205 7.153 1.00 0.00 C ATOM 4 O GLY A 25 -4.355 0.388 6.555 1.00 0.00 O ATOM 0 HA2 GLY A 25 -4.433 -2.114 6.913 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.761 -1.854 8.511 1.00 0.00 H new ATOM 8 N SER A 26 -2.343 0.363 7.588 1.00 0.00 N ATOM 9 CA SER A 26 -2.095 1.780 7.379 1.00 0.00 C ATOM 10 C SER A 26 -2.155 2.108 5.886 1.00 0.00 C ATOM 11 O SER A 26 -3.174 2.585 5.392 1.00 0.00 O ATOM 12 CB SER A 26 -0.741 2.194 7.961 1.00 0.00 C ATOM 13 OG SER A 26 -0.880 3.136 9.020 1.00 0.00 O ATOM 0 H SER A 26 -1.601 -0.132 8.084 1.00 0.00 H new ATOM 0 HA SER A 26 -2.870 2.343 7.898 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.219 1.310 8.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.124 2.624 7.172 1.00 0.00 H new ATOM 0 HG SER A 26 0.006 3.373 9.365 1.00 0.00 H new ATOM 18 N ASN A 27 -1.048 1.839 5.209 1.00 0.00 N ATOM 19 CA ASN A 27 -0.961 2.098 3.783 1.00 0.00 C ATOM 20 C ASN A 27 0.019 1.111 3.147 1.00 0.00 C ATOM 21 O ASN A 27 0.555 1.368 2.071 1.00 0.00 O ATOM 22 CB ASN A 27 -0.448 3.514 3.510 1.00 0.00 C ATOM 23 CG ASN A 27 1.075 3.580 3.640 1.00 0.00 C ATOM 24 OD1 ASN A 27 1.788 3.934 2.715 1.00 0.00 O ATOM 25 ND2 ASN A 27 1.533 3.220 4.836 1.00 0.00 N ATOM 0 H ASN A 27 -0.204 1.444 5.623 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.960 1.987 3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.745 3.825 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.907 4.212 4.210 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.536 3.230 5.022 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.881 2.934 5.567 1.00 0.00 H new ATOM 31 N LYS A 28 0.225 0.001 3.841 1.00 0.00 N ATOM 32 CA LYS A 28 1.132 -1.027 3.358 1.00 0.00 C ATOM 33 C LYS A 28 0.415 -1.882 2.312 1.00 0.00 C ATOM 34 O LYS A 28 1.046 -2.676 1.615 1.00 0.00 O ATOM 35 CB LYS A 28 1.698 -1.835 4.528 1.00 0.00 C ATOM 36 CG LYS A 28 3.217 -1.666 4.625 1.00 0.00 C ATOM 37 CD LYS A 28 3.751 -2.261 5.929 1.00 0.00 C ATOM 38 CE LYS A 28 4.521 -3.557 5.666 1.00 0.00 C ATOM 39 NZ LYS A 28 5.740 -3.615 6.503 1.00 0.00 N ATOM 0 H LYS A 28 -0.221 -0.209 4.734 1.00 0.00 H new ATOM 0 HA LYS A 28 1.993 -0.575 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.232 -1.511 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.453 -2.889 4.399 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.696 -2.153 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.473 -0.608 4.572 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.403 -1.540 6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.922 -2.458 6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.884 -4.415 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.793 -3.618 4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.250 -4.501 6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.354 -2.806 6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.473 -3.579 7.508 1.00 0.00 H new ATOM 48 N GLY A 29 -0.895 -1.691 2.232 1.00 0.00 N ATOM 49 CA GLY A 29 -1.703 -2.435 1.283 1.00 0.00 C ATOM 50 C GLY A 29 -2.254 -1.514 0.192 1.00 0.00 C ATOM 51 O GLY A 29 -2.831 -1.983 -0.788 1.00 0.00 O ATOM 0 H GLY A 29 -1.416 -1.031 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.103 -3.224 0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.528 -2.921 1.804 1.00 0.00 H new ATOM 55 N ALA A 30 -2.055 -0.221 0.399 1.00 0.00 N ATOM 56 CA ALA A 30 -2.525 0.770 -0.555 1.00 0.00 C ATOM 57 C ALA A 30 -1.373 1.166 -1.481 1.00 0.00 C ATOM 58 O ALA A 30 -1.473 1.023 -2.699 1.00 0.00 O ATOM 59 CB ALA A 30 -3.105 1.969 0.199 1.00 0.00 C ATOM 0 H ALA A 30 -1.575 0.164 1.213 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.321 0.359 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.458 2.712 -0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.938 1.640 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.333 2.410 0.830 1.00 0.00 H new ATOM 65 N ILE A 31 -0.305 1.656 -0.869 1.00 0.00 N ATOM 66 CA ILE A 31 0.864 2.073 -1.623 1.00 0.00 C ATOM 67 C ILE A 31 1.699 0.843 -1.985 1.00 0.00 C ATOM 68 O ILE A 31 2.760 0.965 -2.595 1.00 0.00 O ATOM 69 CB ILE A 31 1.645 3.141 -0.854 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.730 3.906 0.104 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.382 4.079 -1.812 1.00 0.00 C ATOM 72 CD1 ILE A 31 1.341 5.255 0.489 1.00 0.00 C ATOM 0 H ILE A 31 -0.225 1.773 0.141 1.00 0.00 H new ATOM 0 HA ILE A 31 0.564 2.542 -2.560 1.00 0.00 H new ATOM 0 HB ILE A 31 2.400 2.640 -0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.242 4.064 -0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.559 3.311 1.001 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.929 4.828 -1.239 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.082 3.504 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.661 4.575 -2.462 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.670 5.777 1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.301 5.093 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.488 5.857 -0.408 1.00 0.00 H new ATOM 83 N ILE A 32 1.188 -0.315 -1.593 1.00 0.00 N ATOM 84 CA ILE A 32 1.874 -1.567 -1.868 1.00 0.00 C ATOM 85 C ILE A 32 0.849 -2.703 -1.920 1.00 0.00 C ATOM 86 O ILE A 32 0.017 -2.835 -1.023 1.00 0.00 O ATOM 87 CB ILE A 32 2.995 -1.797 -0.854 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.069 -0.713 -0.969 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.583 -3.203 -0.996 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.287 -1.053 -0.108 1.00 0.00 C ATOM 0 H ILE A 32 0.308 -0.413 -1.087 1.00 0.00 H new ATOM 0 HA ILE A 32 2.360 -1.530 -2.843 1.00 0.00 H new ATOM 0 HB ILE A 32 2.570 -1.725 0.147 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.374 -0.607 -2.010 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.656 0.247 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.378 -3.341 -0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.801 -3.943 -0.826 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.989 -3.328 -2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.035 -0.266 -0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.984 -1.134 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.712 -2.001 -0.437 1.00 0.00 H new ATOM 101 N GLY A 33 0.944 -3.493 -2.979 1.00 0.00 N ATOM 102 CA GLY A 33 0.036 -4.613 -3.160 1.00 0.00 C ATOM 103 C GLY A 33 -1.119 -4.239 -4.090 1.00 0.00 C ATOM 104 O GLY A 33 -1.615 -5.079 -4.840 1.00 0.00 O ATOM 0 H GLY A 33 1.635 -3.380 -3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.579 -5.463 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.358 -4.926 -2.193 1.00 0.00 H new ATOM 108 N LEU A 34 -1.514 -2.976 -4.013 1.00 0.00 N ATOM 109 CA LEU A 34 -2.600 -2.480 -4.838 1.00 0.00 C ATOM 110 C LEU A 34 -2.087 -2.237 -6.259 1.00 0.00 C ATOM 111 O LEU A 34 -2.605 -2.808 -7.217 1.00 0.00 O ATOM 112 CB LEU A 34 -3.242 -1.247 -4.197 1.00 0.00 C ATOM 113 CG LEU A 34 -4.086 -0.370 -5.124 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.218 0.666 -5.840 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.886 -1.226 -6.108 1.00 0.00 C ATOM 0 H LEU A 34 -1.100 -2.282 -3.391 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.394 -3.224 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.871 -1.578 -3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.451 -0.632 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.805 0.179 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.843 1.276 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.731 1.305 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.460 0.157 -6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.478 -0.579 -6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.201 -1.819 -6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.550 -1.891 -5.556 1.00 0.00 H new ATOM 126 N MET A 35 -1.074 -1.387 -6.350 1.00 0.00 N ATOM 127 CA MET A 35 -0.484 -1.062 -7.637 1.00 0.00 C ATOM 128 C MET A 35 0.381 -2.214 -8.151 1.00 0.00 C ATOM 129 O MET A 35 1.085 -2.070 -9.150 1.00 0.00 O ATOM 130 CB MET A 35 0.374 0.199 -7.502 1.00 0.00 C ATOM 131 CG MET A 35 -0.497 1.428 -7.232 1.00 0.00 C ATOM 132 SD MET A 35 0.079 2.808 -8.206 1.00 0.00 S ATOM 133 CE MET A 35 -1.129 4.039 -7.741 1.00 0.00 C ATOM 0 H MET A 35 -0.647 -0.914 -5.553 1.00 0.00 H new ATOM 0 HA MET A 35 -1.289 -0.890 -8.351 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.090 0.071 -6.690 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.950 0.351 -8.415 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.536 1.208 -7.476 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.465 1.681 -6.172 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.917 4.972 -8.262 1.00 0.00 H new ATOM 0 HE2 MET A 35 -2.126 3.691 -8.011 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.083 4.206 -6.665 1.00 0.00 H new TER 141 MET A 35