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= -2.68! K(o=-2.7!,f=-0.66) 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 -1.386 -2.671 5.895 1.00 0.00 N ATOM 2 CA GLY A 25 -2.696 -2.335 6.425 1.00 0.00 C ATOM 3 C GLY A 25 -3.022 -0.859 6.186 1.00 0.00 C ATOM 4 O GLY A 25 -3.970 -0.537 5.472 1.00 0.00 O ATOM 0 HA2 GLY A 25 -3.454 -2.960 5.953 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.726 -2.549 7.493 1.00 0.00 H new ATOM 8 N SER A 26 -2.216 -0.002 6.796 1.00 0.00 N ATOM 9 CA SER A 26 -2.407 1.433 6.658 1.00 0.00 C ATOM 10 C SER A 26 -2.128 1.861 5.216 1.00 0.00 C ATOM 11 O SER A 26 -3.054 2.014 4.420 1.00 0.00 O ATOM 12 CB SER A 26 -1.506 2.203 7.625 1.00 0.00 C ATOM 13 OG SER A 26 -2.258 2.908 8.608 1.00 0.00 O ATOM 0 H SER A 26 -1.430 -0.273 7.387 1.00 0.00 H new ATOM 0 HA SER A 26 -3.443 1.667 6.905 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.826 1.508 8.118 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.891 2.907 7.065 1.00 0.00 H new ATOM 0 HG SER A 26 -1.647 3.385 9.207 1.00 0.00 H new ATOM 18 N ASN A 27 -0.849 2.042 4.924 1.00 0.00 N ATOM 19 CA ASN A 27 -0.437 2.450 3.591 1.00 0.00 C ATOM 20 C ASN A 27 0.313 1.298 2.918 1.00 0.00 C ATOM 21 O ASN A 27 0.520 1.311 1.706 1.00 0.00 O ATOM 22 CB ASN A 27 0.503 3.655 3.650 1.00 0.00 C ATOM 23 CG ASN A 27 0.323 4.427 4.959 1.00 0.00 C ATOM 24 OD1 ASN A 27 -0.310 5.469 5.013 1.00 0.00 O ATOM 25 ND2 ASN A 27 0.915 3.861 6.007 1.00 0.00 N ATOM 0 H ASN A 27 -0.084 1.914 5.587 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.332 2.717 3.029 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.536 3.320 3.561 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.308 4.315 2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.855 4.300 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.429 2.988 5.892 1.00 0.00 H new ATOM 31 N LYS A 28 0.699 0.328 3.736 1.00 0.00 N ATOM 32 CA LYS A 28 1.422 -0.828 3.235 1.00 0.00 C ATOM 33 C LYS A 28 0.449 -1.751 2.497 1.00 0.00 C ATOM 34 O LYS A 28 0.871 -2.679 1.808 1.00 0.00 O ATOM 35 CB LYS A 28 2.181 -1.518 4.370 1.00 0.00 C ATOM 36 CG LYS A 28 3.686 -1.258 4.259 1.00 0.00 C ATOM 37 CD LYS A 28 4.412 -2.480 3.691 1.00 0.00 C ATOM 38 CE LYS A 28 5.170 -3.226 4.791 1.00 0.00 C ATOM 39 NZ LYS A 28 5.543 -4.583 4.332 1.00 0.00 N ATOM 0 H LYS A 28 0.524 0.320 4.741 1.00 0.00 H new ATOM 0 HA LYS A 28 2.181 -0.521 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.815 -1.155 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.990 -2.591 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.863 -0.394 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.090 -1.014 5.241 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.692 -3.150 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.108 -2.165 2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.066 -2.669 5.066 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.551 -3.295 5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.057 -5.077 5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.683 -5.117 4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.151 -4.510 3.492 1.00 0.00 H new ATOM 48 N GLY A 29 -0.833 -1.464 2.666 1.00 0.00 N ATOM 49 CA GLY A 29 -1.868 -2.256 2.024 1.00 0.00 C ATOM 50 C GLY A 29 -2.519 -1.482 0.876 1.00 0.00 C ATOM 51 O GLY A 29 -3.221 -2.063 0.050 1.00 0.00 O ATOM 0 H GLY A 29 -1.179 -0.694 3.238 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.438 -3.183 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.626 -2.533 2.757 1.00 0.00 H new ATOM 55 N ALA A 30 -2.262 -0.182 0.862 1.00 0.00 N ATOM 56 CA ALA A 30 -2.815 0.678 -0.171 1.00 0.00 C ATOM 57 C ALA A 30 -1.702 1.078 -1.143 1.00 0.00 C ATOM 58 O ALA A 30 -1.791 0.808 -2.340 1.00 0.00 O ATOM 59 CB ALA A 30 -3.486 1.890 0.477 1.00 0.00 C ATOM 0 H ALA A 30 -1.679 0.296 1.549 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.579 0.150 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.900 2.534 -0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.287 1.554 1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.750 2.447 1.056 1.00 0.00 H new ATOM 65 N ILE A 31 -0.681 1.716 -0.593 1.00 0.00 N ATOM 66 CA ILE A 31 0.447 2.157 -1.396 1.00 0.00 C ATOM 67 C ILE A 31 1.300 0.944 -1.779 1.00 0.00 C ATOM 68 O ILE A 31 2.272 1.074 -2.521 1.00 0.00 O ATOM 69 CB ILE A 31 1.229 3.252 -0.667 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.608 4.627 -0.918 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.710 3.213 -1.048 1.00 0.00 C ATOM 72 CD1 ILE A 31 1.618 5.743 -0.641 1.00 0.00 C ATOM 0 H ILE A 31 -0.610 1.939 0.400 1.00 0.00 H new ATOM 0 HA ILE A 31 0.099 2.610 -2.324 1.00 0.00 H new ATOM 0 HB ILE A 31 1.167 3.062 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.263 4.691 -1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.267 4.757 -0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.243 4.001 -0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.130 2.244 -0.777 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.813 3.366 -2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.151 6.710 -0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.942 5.690 0.398 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.481 5.624 -1.297 1.00 0.00 H new ATOM 83 N ILE A 32 0.903 -0.207 -1.256 1.00 0.00 N ATOM 84 CA ILE A 32 1.618 -1.441 -1.533 1.00 0.00 C ATOM 85 C ILE A 32 0.622 -2.601 -1.582 1.00 0.00 C ATOM 86 O ILE A 32 -0.241 -2.721 -0.714 1.00 0.00 O ATOM 87 CB ILE A 32 2.749 -1.643 -0.524 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.953 -0.762 -0.865 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.132 -3.120 -0.419 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.083 -0.962 0.147 1.00 0.00 C ATOM 0 H ILE A 32 0.095 -0.311 -0.642 1.00 0.00 H new ATOM 0 HA ILE A 32 2.100 -1.392 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 32 2.390 -1.332 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.311 -1.001 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.651 0.285 -0.876 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.938 -3.236 0.305 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.267 -3.698 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.464 -3.480 -1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.926 -0.324 -0.119 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.729 -0.699 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.400 -2.005 0.137 1.00 0.00 H new ATOM 101 N GLY A 33 0.776 -3.427 -2.608 1.00 0.00 N ATOM 102 CA GLY A 33 -0.100 -4.574 -2.782 1.00 0.00 C ATOM 103 C GLY A 33 -1.211 -4.268 -3.788 1.00 0.00 C ATOM 104 O GLY A 33 -1.629 -5.146 -4.542 1.00 0.00 O ATOM 0 H GLY A 33 1.493 -3.325 -3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.480 -5.430 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.539 -4.850 -1.823 1.00 0.00 H new ATOM 108 N LEU A 34 -1.657 -3.021 -3.767 1.00 0.00 N ATOM 109 CA LEU A 34 -2.713 -2.589 -4.668 1.00 0.00 C ATOM 110 C LEU A 34 -2.121 -2.342 -6.057 1.00 0.00 C ATOM 111 O LEU A 34 -2.554 -2.948 -7.037 1.00 0.00 O ATOM 112 CB LEU A 34 -3.448 -1.379 -4.090 1.00 0.00 C ATOM 113 CG LEU A 34 -4.272 -0.557 -5.083 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.411 0.510 -5.760 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.966 -1.464 -6.102 1.00 0.00 C ATOM 0 H LEU A 34 -1.307 -2.296 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.466 -3.370 -4.775 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.111 -1.726 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.714 -0.721 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.053 -0.036 -4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.022 1.080 -6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.003 1.182 -5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.593 0.030 -6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.545 -0.855 -6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.217 -2.031 -6.655 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.631 -2.153 -5.582 1.00 0.00 H new ATOM 126 N MET A 35 -1.141 -1.452 -6.099 1.00 0.00 N ATOM 127 CA MET A 35 -0.485 -1.118 -7.352 1.00 0.00 C ATOM 128 C MET A 35 0.471 -2.231 -7.785 1.00 0.00 C ATOM 129 O MET A 35 1.205 -2.080 -8.760 1.00 0.00 O ATOM 130 CB MET A 35 0.292 0.189 -7.190 1.00 0.00 C ATOM 131 CG MET A 35 -0.659 1.375 -7.011 1.00 0.00 C ATOM 132 SD MET A 35 -0.095 2.762 -7.982 1.00 0.00 S ATOM 133 CE MET A 35 0.103 3.982 -6.694 1.00 0.00 C ATOM 0 H MET A 35 -0.785 -0.951 -5.285 1.00 0.00 H new ATOM 0 HA MET A 35 -1.249 -1.003 -8.120 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.955 0.117 -6.328 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.922 0.352 -8.064 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.667 1.093 -7.316 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.711 1.654 -5.959 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.453 4.918 -7.130 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.854 4.148 -6.199 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.831 3.627 -5.965 1.00 0.00 H new TER 141 MET A 35