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= -4.23! K(o=-4.2!,f=-0.6) 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 -3.121 -5.449 5.640 1.00 0.00 N ATOM 2 CA GLY A 25 -2.028 -4.501 5.763 1.00 0.00 C ATOM 3 C GLY A 25 -2.537 -3.061 5.666 1.00 0.00 C ATOM 4 O GLY A 25 -3.232 -2.707 4.716 1.00 0.00 O ATOM 0 HA2 GLY A 25 -1.520 -4.648 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.293 -4.684 4.979 1.00 0.00 H new ATOM 8 N SER A 26 -2.170 -2.270 6.663 1.00 0.00 N ATOM 9 CA SER A 26 -2.581 -0.876 6.703 1.00 0.00 C ATOM 10 C SER A 26 -2.171 -0.172 5.408 1.00 0.00 C ATOM 11 O SER A 26 -1.644 -0.806 4.494 1.00 0.00 O ATOM 12 CB SER A 26 -1.977 -0.158 7.911 1.00 0.00 C ATOM 13 OG SER A 26 -2.955 0.584 8.636 1.00 0.00 O ATOM 0 H SER A 26 -1.593 -2.567 7.450 1.00 0.00 H new ATOM 0 HA SER A 26 -3.666 -0.842 6.800 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.513 -0.889 8.573 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.187 0.514 7.575 1.00 0.00 H new ATOM 0 HG SER A 26 -2.530 1.026 9.400 1.00 0.00 H new ATOM 18 N ASN A 27 -2.429 1.126 5.370 1.00 0.00 N ATOM 19 CA ASN A 27 -2.093 1.922 4.202 1.00 0.00 C ATOM 20 C ASN A 27 -0.629 1.681 3.829 1.00 0.00 C ATOM 21 O ASN A 27 -0.227 1.917 2.691 1.00 0.00 O ATOM 22 CB ASN A 27 -2.270 3.415 4.484 1.00 0.00 C ATOM 23 CG ASN A 27 -1.986 3.734 5.954 1.00 0.00 C ATOM 24 OD1 ASN A 27 -2.810 4.284 6.667 1.00 0.00 O ATOM 25 ND2 ASN A 27 -0.779 3.357 6.365 1.00 0.00 N ATOM 0 H ASN A 27 -2.867 1.647 6.130 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.758 1.627 3.390 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.599 3.991 3.847 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.286 3.718 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.494 3.524 7.330 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.138 2.901 5.715 1.00 0.00 H new ATOM 31 N LYS A 28 0.129 1.214 4.811 1.00 0.00 N ATOM 32 CA LYS A 28 1.540 0.938 4.601 1.00 0.00 C ATOM 33 C LYS A 28 1.686 -0.213 3.603 1.00 0.00 C ATOM 34 O LYS A 28 2.783 -0.478 3.112 1.00 0.00 O ATOM 35 CB LYS A 28 2.242 0.687 5.936 1.00 0.00 C ATOM 36 CG LYS A 28 3.294 1.763 6.213 1.00 0.00 C ATOM 37 CD LYS A 28 4.348 1.258 7.201 1.00 0.00 C ATOM 38 CE LYS A 28 4.087 1.805 8.606 1.00 0.00 C ATOM 39 NZ LYS A 28 5.009 2.923 8.906 1.00 0.00 N ATOM 0 H LYS A 28 -0.208 1.020 5.754 1.00 0.00 H new ATOM 0 HA LYS A 28 2.037 1.805 4.165 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.507 0.676 6.741 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.715 -0.295 5.923 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.775 2.055 5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.811 2.654 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.339 0.168 7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.340 1.561 6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.055 2.146 8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.217 1.011 9.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.819 3.283 9.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.992 2.587 8.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.866 3.686 8.214 1.00 0.00 H new ATOM 48 N GLY A 29 0.566 -0.867 3.333 1.00 0.00 N ATOM 49 CA GLY A 29 0.556 -1.983 2.403 1.00 0.00 C ATOM 50 C GLY A 29 -0.200 -1.623 1.122 1.00 0.00 C ATOM 51 O GLY A 29 0.009 -2.240 0.079 1.00 0.00 O ATOM 0 H GLY A 29 -0.342 -0.645 3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.580 -2.266 2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.090 -2.849 2.873 1.00 0.00 H new ATOM 55 N ALA A 30 -1.064 -0.626 1.244 1.00 0.00 N ATOM 56 CA ALA A 30 -1.853 -0.177 0.110 1.00 0.00 C ATOM 57 C ALA A 30 -0.916 0.286 -1.007 1.00 0.00 C ATOM 58 O ALA A 30 -1.320 0.374 -2.165 1.00 0.00 O ATOM 59 CB ALA A 30 -2.813 0.926 0.559 1.00 0.00 C ATOM 0 H ALA A 30 -1.235 -0.117 2.111 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.457 -0.995 -0.284 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.405 1.262 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.477 0.538 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.243 1.765 0.958 1.00 0.00 H new ATOM 65 N ILE A 31 0.319 0.568 -0.621 1.00 0.00 N ATOM 66 CA ILE A 31 1.318 1.020 -1.575 1.00 0.00 C ATOM 67 C ILE A 31 1.771 -0.166 -2.430 1.00 0.00 C ATOM 68 O ILE A 31 2.569 0.000 -3.352 1.00 0.00 O ATOM 69 CB ILE A 31 2.464 1.732 -0.854 1.00 0.00 C ATOM 70 CG1 ILE A 31 2.188 3.232 -0.732 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.803 1.450 -1.540 1.00 0.00 C ATOM 72 CD1 ILE A 31 2.727 3.989 -1.948 1.00 0.00 C ATOM 0 H ILE A 31 0.651 0.492 0.340 1.00 0.00 H new ATOM 0 HA ILE A 31 0.892 1.759 -2.253 1.00 0.00 H new ATOM 0 HB ILE A 31 2.530 1.333 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.115 3.402 -0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.651 3.618 0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.601 1.968 -1.008 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.998 0.378 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.765 1.803 -2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.518 5.053 -1.836 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.804 3.837 -2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.244 3.617 -2.852 1.00 0.00 H new ATOM 83 N ILE A 32 1.244 -1.333 -2.094 1.00 0.00 N ATOM 84 CA ILE A 32 1.584 -2.545 -2.819 1.00 0.00 C ATOM 85 C ILE A 32 0.324 -3.389 -3.016 1.00 0.00 C ATOM 86 O ILE A 32 -0.449 -3.584 -2.078 1.00 0.00 O ATOM 87 CB ILE A 32 2.720 -3.291 -2.115 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.057 -2.578 -2.325 1.00 0.00 C ATOM 89 CG2 ILE A 32 2.773 -4.754 -2.559 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.156 -3.213 -1.471 1.00 0.00 C ATOM 0 H ILE A 32 0.583 -1.466 -1.328 1.00 0.00 H new ATOM 0 HA ILE A 32 1.962 -2.300 -3.812 1.00 0.00 H new ATOM 0 HB ILE A 32 2.519 -3.288 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.337 -2.624 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.955 -1.524 -2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.589 -5.261 -2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.830 -5.243 -2.315 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.938 -4.802 -3.635 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.096 -2.688 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.884 -3.143 -0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.272 -4.261 -1.747 1.00 0.00 H new ATOM 101 N GLY A 33 0.154 -3.866 -4.240 1.00 0.00 N ATOM 102 CA GLY A 33 -1.000 -4.684 -4.571 1.00 0.00 C ATOM 103 C GLY A 33 -2.091 -3.847 -5.244 1.00 0.00 C ATOM 104 O GLY A 33 -2.800 -4.336 -6.122 1.00 0.00 O ATOM 0 H GLY A 33 0.796 -3.702 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.698 -5.495 -5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.396 -5.144 -3.666 1.00 0.00 H new ATOM 108 N LEU A 34 -2.190 -2.601 -4.806 1.00 0.00 N ATOM 109 CA LEU A 34 -3.182 -1.691 -5.355 1.00 0.00 C ATOM 110 C LEU A 34 -2.700 -1.177 -6.713 1.00 0.00 C ATOM 111 O LEU A 34 -3.382 -1.348 -7.723 1.00 0.00 O ATOM 112 CB LEU A 34 -3.501 -0.579 -4.353 1.00 0.00 C ATOM 113 CG LEU A 34 -4.197 0.659 -4.925 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.174 1.674 -5.438 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.208 0.269 -6.004 1.00 0.00 C ATOM 0 H LEU A 34 -1.600 -2.200 -4.077 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.124 -2.212 -5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.131 -0.995 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.570 -0.263 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.754 1.141 -4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.694 2.544 -5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.527 1.985 -4.618 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.571 1.218 -6.223 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.688 1.166 -6.394 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.694 -0.249 -6.814 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.963 -0.389 -5.574 1.00 0.00 H new ATOM 126 N MET A 35 -1.529 -0.557 -6.693 1.00 0.00 N ATOM 127 CA MET A 35 -0.948 -0.018 -7.910 1.00 0.00 C ATOM 128 C MET A 35 -0.331 -1.128 -8.764 1.00 0.00 C ATOM 129 O MET A 35 -0.359 -1.060 -9.991 1.00 0.00 O ATOM 130 CB MET A 35 0.129 1.008 -7.551 1.00 0.00 C ATOM 131 CG MET A 35 -0.494 2.269 -6.948 1.00 0.00 C ATOM 132 SD MET A 35 0.272 3.722 -7.646 1.00 0.00 S ATOM 133 CE MET A 35 -1.011 4.925 -7.343 1.00 0.00 C ATOM 0 H MET A 35 -0.967 -0.416 -5.853 1.00 0.00 H new ATOM 0 HA MET A 35 -1.740 0.459 -8.487 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.831 0.570 -6.842 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.698 1.270 -8.443 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.566 2.284 -7.143 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.367 2.265 -5.865 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.694 5.897 -7.720 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.925 4.618 -7.852 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.199 4.995 -6.272 1.00 0.00 H new TER 141 MET A 35