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= -1.22 K(o=-1.2,f=-0.34) 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 3.857 2.864 2.803 1.00 0.00 N ATOM 2 CA GLY A 25 2.788 1.976 3.229 1.00 0.00 C ATOM 3 C GLY A 25 3.102 0.525 2.861 1.00 0.00 C ATOM 4 O GLY A 25 3.612 0.252 1.775 1.00 0.00 O ATOM 0 HA2 GLY A 25 2.649 2.060 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.851 2.279 2.762 1.00 0.00 H new ATOM 8 N SER A 26 2.784 -0.369 3.786 1.00 0.00 N ATOM 9 CA SER A 26 3.025 -1.786 3.573 1.00 0.00 C ATOM 10 C SER A 26 1.729 -2.480 3.149 1.00 0.00 C ATOM 11 O SER A 26 1.512 -2.729 1.965 1.00 0.00 O ATOM 12 CB SER A 26 3.593 -2.444 4.832 1.00 0.00 C ATOM 13 OG SER A 26 4.936 -2.882 4.646 1.00 0.00 O ATOM 0 H SER A 26 2.361 -0.139 4.685 1.00 0.00 H new ATOM 0 HA SER A 26 3.762 -1.891 2.777 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.554 -1.736 5.660 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.970 -3.294 5.110 1.00 0.00 H new ATOM 0 HG SER A 26 5.263 -3.295 5.473 1.00 0.00 H new ATOM 18 N ASN A 27 0.901 -2.771 4.141 1.00 0.00 N ATOM 19 CA ASN A 27 -0.369 -3.431 3.887 1.00 0.00 C ATOM 20 C ASN A 27 -1.513 -2.468 4.209 1.00 0.00 C ATOM 21 O ASN A 27 -2.635 -2.654 3.739 1.00 0.00 O ATOM 22 CB ASN A 27 -0.532 -4.671 4.769 1.00 0.00 C ATOM 23 CG ASN A 27 0.712 -5.560 4.701 1.00 0.00 C ATOM 24 OD1 ASN A 27 0.801 -6.489 3.915 1.00 0.00 O ATOM 25 ND2 ASN A 27 1.664 -5.225 5.566 1.00 0.00 N ATOM 0 H ASN A 27 1.084 -2.562 5.122 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.390 -3.729 2.839 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.710 -4.367 5.800 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.406 -5.238 4.448 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.533 -5.757 5.599 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.525 -4.435 6.197 1.00 0.00 H new ATOM 31 N LYS A 28 -1.190 -1.462 5.006 1.00 0.00 N ATOM 32 CA LYS A 28 -2.177 -0.469 5.396 1.00 0.00 C ATOM 33 C LYS A 28 -2.321 0.566 4.279 1.00 0.00 C ATOM 34 O LYS A 28 -1.342 1.193 3.878 1.00 0.00 O ATOM 35 CB LYS A 28 -1.819 0.138 6.754 1.00 0.00 C ATOM 36 CG LYS A 28 -0.315 0.398 6.860 1.00 0.00 C ATOM 37 CD LYS A 28 -0.013 1.443 7.935 1.00 0.00 C ATOM 38 CE LYS A 28 -0.064 2.857 7.354 1.00 0.00 C ATOM 39 NZ LYS A 28 0.685 3.799 8.216 1.00 0.00 N ATOM 0 H LYS A 28 -0.258 -1.312 5.393 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.154 -0.934 5.528 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.364 1.072 6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.132 -0.536 7.551 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.202 -0.532 7.096 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.067 0.740 5.898 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.734 1.353 8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.972 1.257 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.359 2.859 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.100 3.182 7.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.640 4.754 7.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.264 3.809 9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.678 3.496 8.280 1.00 0.00 H new ATOM 48 N GLY A 29 -3.551 0.714 3.808 1.00 0.00 N ATOM 49 CA GLY A 29 -3.836 1.663 2.745 1.00 0.00 C ATOM 50 C GLY A 29 -3.489 1.074 1.377 1.00 0.00 C ATOM 51 O GLY A 29 -3.967 1.556 0.351 1.00 0.00 O ATOM 0 H GLY A 29 -4.361 0.193 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.891 1.937 2.770 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.265 2.578 2.906 1.00 0.00 H new ATOM 55 N ALA A 30 -2.662 0.039 1.406 1.00 0.00 N ATOM 56 CA ALA A 30 -2.245 -0.621 0.180 1.00 0.00 C ATOM 57 C ALA A 30 -1.554 0.395 -0.731 1.00 0.00 C ATOM 58 O ALA A 30 -1.690 0.333 -1.952 1.00 0.00 O ATOM 59 CB ALA A 30 -3.460 -1.272 -0.487 1.00 0.00 C ATOM 0 H ALA A 30 -2.269 -0.359 2.259 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.527 -1.413 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.148 -1.767 -1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.897 -2.006 0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.201 -0.507 -0.720 1.00 0.00 H new ATOM 65 N ILE A 31 -0.827 1.307 -0.103 1.00 0.00 N ATOM 66 CA ILE A 31 -0.113 2.334 -0.842 1.00 0.00 C ATOM 67 C ILE A 31 1.015 1.687 -1.648 1.00 0.00 C ATOM 68 O ILE A 31 1.644 2.340 -2.479 1.00 0.00 O ATOM 69 CB ILE A 31 0.362 3.441 0.101 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.792 4.367 0.487 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.538 4.211 -0.505 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.305 5.511 1.379 1.00 0.00 C ATOM 0 H ILE A 31 -0.717 1.356 0.910 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.778 2.819 -1.557 1.00 0.00 H new ATOM 0 HB ILE A 31 0.721 2.976 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.252 4.774 -0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.561 3.797 1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.856 4.992 0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.367 3.526 -0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.230 4.664 -1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.146 6.154 1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.133 5.101 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.446 6.094 0.846 1.00 0.00 H new ATOM 83 N ILE A 32 1.236 0.409 -1.374 1.00 0.00 N ATOM 84 CA ILE A 32 2.277 -0.334 -2.064 1.00 0.00 C ATOM 85 C ILE A 32 1.876 -1.808 -2.146 1.00 0.00 C ATOM 86 O ILE A 32 2.728 -2.679 -2.310 1.00 0.00 O ATOM 87 CB ILE A 32 3.634 -0.102 -1.395 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.045 1.368 -1.484 1.00 0.00 C ATOM 89 CG2 ILE A 32 4.699 -1.032 -1.978 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.412 1.596 -0.837 1.00 0.00 C ATOM 0 H ILE A 32 0.712 -0.130 -0.684 1.00 0.00 H new ATOM 0 HA ILE A 32 2.387 0.025 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 32 3.539 -0.346 -0.337 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.077 1.678 -2.529 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.297 1.989 -0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.653 -0.846 -1.485 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.404 -2.069 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.800 -0.844 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.680 2.650 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.370 1.308 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.162 0.992 -1.348 1.00 0.00 H new ATOM 101 N GLY A 33 0.577 -2.043 -2.028 1.00 0.00 N ATOM 102 CA GLY A 33 0.052 -3.396 -2.087 1.00 0.00 C ATOM 103 C GLY A 33 -0.999 -3.529 -3.190 1.00 0.00 C ATOM 104 O GLY A 33 -1.509 -4.621 -3.438 1.00 0.00 O ATOM 0 H GLY A 33 -0.128 -1.318 -1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.866 -4.098 -2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.389 -3.661 -1.126 1.00 0.00 H new ATOM 108 N LEU A 34 -1.291 -2.403 -3.824 1.00 0.00 N ATOM 109 CA LEU A 34 -2.272 -2.380 -4.896 1.00 0.00 C ATOM 110 C LEU A 34 -1.549 -2.387 -6.244 1.00 0.00 C ATOM 111 O LEU A 34 -1.821 -3.232 -7.095 1.00 0.00 O ATOM 112 CB LEU A 34 -3.232 -1.202 -4.719 1.00 0.00 C ATOM 113 CG LEU A 34 -4.065 -0.826 -5.945 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.479 0.398 -6.654 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.217 -2.018 -6.892 1.00 0.00 C ATOM 0 H LEU A 34 -0.865 -1.500 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.893 -3.275 -4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.912 -1.433 -3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.653 -0.329 -4.416 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.065 -0.554 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.091 0.643 -7.522 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.467 1.245 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.462 0.179 -6.978 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.814 -1.723 -7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.232 -2.345 -7.226 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.714 -2.836 -6.370 1.00 0.00 H new ATOM 126 N MET A 35 -0.641 -1.434 -6.398 1.00 0.00 N ATOM 127 CA MET A 35 0.124 -1.319 -7.628 1.00 0.00 C ATOM 128 C MET A 35 1.603 -1.624 -7.384 1.00 0.00 C ATOM 129 O MET A 35 2.057 -2.742 -7.619 1.00 0.00 O ATOM 130 CB MET A 35 -0.021 0.097 -8.190 1.00 0.00 C ATOM 131 CG MET A 35 -0.170 1.121 -7.062 1.00 0.00 C ATOM 132 SD MET A 35 0.301 2.742 -7.644 1.00 0.00 S ATOM 133 CE MET A 35 -0.680 3.759 -6.554 1.00 0.00 C ATOM 0 H MET A 35 -0.418 -0.734 -5.691 1.00 0.00 H new ATOM 0 HA MET A 35 -0.263 -2.044 -8.344 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.851 0.343 -8.796 1.00 0.00 H new ATOM 0 HB3 MET A 35 -0.890 0.145 -8.847 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.201 1.138 -6.708 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.453 0.834 -6.215 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.505 4.810 -6.782 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.736 3.528 -6.693 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.398 3.561 -5.520 1.00 0.00 H new TER 141 MET A 35