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= -2.21! C(o=-2.2!,f=-1.1!) 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 -2.863 -4.978 5.831 1.00 0.00 N ATOM 2 CA GLY A 25 -2.218 -3.746 5.412 1.00 0.00 C ATOM 3 C GLY A 25 -3.193 -2.568 5.475 1.00 0.00 C ATOM 4 O GLY A 25 -4.329 -2.673 5.018 1.00 0.00 O ATOM 0 HA2 GLY A 25 -1.358 -3.546 6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.840 -3.856 4.395 1.00 0.00 H new ATOM 8 N SER A 26 -2.711 -1.473 6.046 1.00 0.00 N ATOM 9 CA SER A 26 -3.525 -0.276 6.175 1.00 0.00 C ATOM 10 C SER A 26 -3.068 0.780 5.168 1.00 0.00 C ATOM 11 O SER A 26 -3.660 0.921 4.098 1.00 0.00 O ATOM 12 CB SER A 26 -3.459 0.283 7.598 1.00 0.00 C ATOM 13 OG SER A 26 -4.719 0.209 8.260 1.00 0.00 O ATOM 0 H SER A 26 -1.767 -1.390 6.424 1.00 0.00 H new ATOM 0 HA SER A 26 -4.561 -0.543 5.965 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.715 -0.271 8.171 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.127 1.321 7.565 1.00 0.00 H new ATOM 0 HG SER A 26 -4.635 0.574 9.166 1.00 0.00 H new ATOM 18 N ASN A 27 -2.018 1.494 5.543 1.00 0.00 N ATOM 19 CA ASN A 27 -1.474 2.533 4.685 1.00 0.00 C ATOM 20 C ASN A 27 -0.087 2.110 4.196 1.00 0.00 C ATOM 21 O ASN A 27 0.452 2.700 3.261 1.00 0.00 O ATOM 22 CB ASN A 27 -1.324 3.853 5.446 1.00 0.00 C ATOM 23 CG ASN A 27 -0.014 3.887 6.234 1.00 0.00 C ATOM 24 OD1 ASN A 27 0.019 3.701 7.439 1.00 0.00 O ATOM 25 ND2 ASN A 27 1.059 4.133 5.489 1.00 0.00 N ATOM 0 H ASN A 27 -1.529 1.374 6.430 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.160 2.674 3.849 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.352 4.686 4.744 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.165 3.982 6.127 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.982 4.175 5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.960 4.279 4.484 1.00 0.00 H new ATOM 31 N LYS A 28 0.451 1.092 4.850 1.00 0.00 N ATOM 32 CA LYS A 28 1.765 0.584 4.494 1.00 0.00 C ATOM 33 C LYS A 28 1.607 -0.607 3.546 1.00 0.00 C ATOM 34 O LYS A 28 2.580 -1.064 2.949 1.00 0.00 O ATOM 35 CB LYS A 28 2.576 0.265 5.751 1.00 0.00 C ATOM 36 CG LYS A 28 3.814 1.159 5.848 1.00 0.00 C ATOM 37 CD LYS A 28 4.169 1.448 7.308 1.00 0.00 C ATOM 38 CE LYS A 28 5.105 0.376 7.867 1.00 0.00 C ATOM 39 NZ LYS A 28 6.422 0.961 8.204 1.00 0.00 N ATOM 0 H LYS A 28 0.001 0.605 5.625 1.00 0.00 H new ATOM 0 HA LYS A 28 2.335 1.345 3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.953 0.404 6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.880 -0.782 5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.656 0.674 5.354 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.632 2.096 5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.644 2.426 7.384 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.259 1.489 7.906 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.662 -0.074 8.756 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.232 -0.422 7.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.045 0.219 8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.850 1.369 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.298 1.706 8.919 1.00 0.00 H new ATOM 48 N GLY A 29 0.371 -1.074 3.436 1.00 0.00 N ATOM 49 CA GLY A 29 0.073 -2.203 2.571 1.00 0.00 C ATOM 50 C GLY A 29 -0.605 -1.740 1.281 1.00 0.00 C ATOM 51 O GLY A 29 -0.317 -2.258 0.203 1.00 0.00 O ATOM 0 H GLY A 29 -0.434 -0.691 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.994 -2.735 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.575 -2.906 3.095 1.00 0.00 H new ATOM 55 N ALA A 30 -1.495 -0.769 1.433 1.00 0.00 N ATOM 56 CA ALA A 30 -2.216 -0.230 0.292 1.00 0.00 C ATOM 57 C ALA A 30 -1.214 0.258 -0.755 1.00 0.00 C ATOM 58 O ALA A 30 -1.544 0.360 -1.936 1.00 0.00 O ATOM 59 CB ALA A 30 -3.158 0.881 0.762 1.00 0.00 C ATOM 0 H ALA A 30 -1.733 -0.342 2.328 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.829 -1.001 -0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.699 1.286 -0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.869 0.475 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.578 1.675 1.233 1.00 0.00 H new ATOM 65 N ILE A 31 -0.010 0.550 -0.285 1.00 0.00 N ATOM 66 CA ILE A 31 1.042 1.026 -1.167 1.00 0.00 C ATOM 67 C ILE A 31 1.574 -0.144 -1.997 1.00 0.00 C ATOM 68 O ILE A 31 2.435 0.041 -2.856 1.00 0.00 O ATOM 69 CB ILE A 31 2.124 1.754 -0.366 1.00 0.00 C ATOM 70 CG1 ILE A 31 1.801 3.243 -0.235 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.507 1.518 -0.973 1.00 0.00 C ATOM 72 CD1 ILE A 31 2.386 4.036 -1.405 1.00 0.00 C ATOM 0 H ILE A 31 0.260 0.466 0.695 1.00 0.00 H new ATOM 0 HA ILE A 31 0.648 1.761 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 31 2.140 1.339 0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.721 3.383 -0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.202 3.624 0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.257 2.046 -0.385 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.729 0.451 -0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.523 1.889 -1.998 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.142 5.092 -1.287 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.469 3.914 -1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.965 3.668 -2.341 1.00 0.00 H new ATOM 83 N ILE A 32 1.039 -1.321 -1.712 1.00 0.00 N ATOM 84 CA ILE A 32 1.449 -2.521 -2.422 1.00 0.00 C ATOM 85 C ILE A 32 0.217 -3.376 -2.723 1.00 0.00 C ATOM 86 O ILE A 32 -0.620 -3.597 -1.849 1.00 0.00 O ATOM 87 CB ILE A 32 2.535 -3.262 -1.640 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.679 -2.318 -1.263 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.032 -4.484 -2.415 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.421 -1.830 -2.509 1.00 0.00 C ATOM 0 H ILE A 32 0.325 -1.470 -0.999 1.00 0.00 H new ATOM 0 HA ILE A 32 1.900 -2.261 -3.380 1.00 0.00 H new ATOM 0 HB ILE A 32 2.098 -3.627 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.284 -1.464 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.375 -2.831 -0.599 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.803 -4.993 -1.837 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.200 -5.167 -2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.447 -4.165 -3.371 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.229 -1.161 -2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.835 -2.685 -3.044 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.728 -1.296 -3.159 1.00 0.00 H new ATOM 101 N GLY A 33 0.143 -3.835 -3.965 1.00 0.00 N ATOM 102 CA GLY A 33 -0.973 -4.661 -4.392 1.00 0.00 C ATOM 103 C GLY A 33 -2.027 -3.824 -5.121 1.00 0.00 C ATOM 104 O GLY A 33 -2.666 -4.303 -6.057 1.00 0.00 O ATOM 0 H GLY A 33 0.838 -3.650 -4.688 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.614 -5.453 -5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.424 -5.146 -3.526 1.00 0.00 H new ATOM 108 N LEU A 34 -2.176 -2.590 -4.664 1.00 0.00 N ATOM 109 CA LEU A 34 -3.141 -1.683 -5.260 1.00 0.00 C ATOM 110 C LEU A 34 -2.577 -1.137 -6.574 1.00 0.00 C ATOM 111 O LEU A 34 -3.187 -1.296 -7.630 1.00 0.00 O ATOM 112 CB LEU A 34 -3.541 -0.594 -4.263 1.00 0.00 C ATOM 113 CG LEU A 34 -4.223 0.641 -4.855 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.192 1.623 -5.413 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.263 0.242 -5.905 1.00 0.00 C ATOM 0 H LEU A 34 -1.644 -2.197 -3.887 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.062 -2.213 -5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.210 -1.034 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.646 -0.270 -3.731 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.755 1.155 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.704 2.491 -5.828 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.524 1.943 -4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.612 1.135 -6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.733 1.138 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.775 -0.307 -6.710 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.022 -0.389 -5.443 1.00 0.00 H new ATOM 126 N MET A 35 -1.418 -0.503 -6.465 1.00 0.00 N ATOM 127 CA MET A 35 -0.766 0.069 -7.631 1.00 0.00 C ATOM 128 C MET A 35 -0.070 -1.016 -8.455 1.00 0.00 C ATOM 129 O MET A 35 0.857 -1.667 -7.977 1.00 0.00 O ATOM 130 CB MET A 35 0.264 1.107 -7.182 1.00 0.00 C ATOM 131 CG MET A 35 -0.423 2.353 -6.620 1.00 0.00 C ATOM 132 SD MET A 35 0.377 3.823 -7.239 1.00 0.00 S ATOM 133 CE MET A 35 -0.370 3.926 -8.856 1.00 0.00 C ATOM 0 H MET A 35 -0.914 -0.373 -5.588 1.00 0.00 H new ATOM 0 HA MET A 35 -1.525 0.543 -8.253 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.916 0.673 -6.424 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.897 1.385 -8.025 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.476 2.356 -6.902 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.385 2.339 -5.531 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.022 4.796 -9.383 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.138 3.024 -9.422 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.451 4.021 -8.752 1.00 0.00 H new TER 141 MET A 35