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= -2.65! K(o=-2.6!,f=-0.68) 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 -2.127 -4.689 6.339 1.00 0.00 N ATOM 2 CA GLY A 25 -1.592 -3.371 6.634 1.00 0.00 C ATOM 3 C GLY A 25 -2.649 -2.288 6.409 1.00 0.00 C ATOM 4 O GLY A 25 -3.649 -2.522 5.733 1.00 0.00 O ATOM 0 HA2 GLY A 25 -1.246 -3.338 7.667 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.726 -3.176 6.002 1.00 0.00 H new ATOM 8 N SER A 26 -2.391 -1.124 6.989 1.00 0.00 N ATOM 9 CA SER A 26 -3.307 -0.004 6.860 1.00 0.00 C ATOM 10 C SER A 26 -3.073 0.713 5.529 1.00 0.00 C ATOM 11 O SER A 26 -3.780 0.466 4.553 1.00 0.00 O ATOM 12 CB SER A 26 -3.149 0.973 8.025 1.00 0.00 C ATOM 13 OG SER A 26 -4.293 0.983 8.873 1.00 0.00 O ATOM 0 H SER A 26 -1.560 -0.933 7.549 1.00 0.00 H new ATOM 0 HA SER A 26 -4.326 -0.391 6.882 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.268 0.703 8.608 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.978 1.977 7.636 1.00 0.00 H new ATOM 0 HG SER A 26 -4.152 1.618 9.606 1.00 0.00 H new ATOM 18 N ASN A 27 -2.077 1.587 5.532 1.00 0.00 N ATOM 19 CA ASN A 27 -1.741 2.343 4.337 1.00 0.00 C ATOM 20 C ASN A 27 -0.372 1.893 3.823 1.00 0.00 C ATOM 21 O ASN A 27 0.000 2.195 2.690 1.00 0.00 O ATOM 22 CB ASN A 27 -1.663 3.842 4.636 1.00 0.00 C ATOM 23 CG ASN A 27 -2.463 4.192 5.893 1.00 0.00 C ATOM 24 OD1 ASN A 27 -3.568 4.707 5.833 1.00 0.00 O ATOM 25 ND2 ASN A 27 -1.846 3.884 7.030 1.00 0.00 N ATOM 0 H ASN A 27 -1.492 1.789 6.343 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.519 2.163 3.595 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.622 4.136 4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.048 4.407 3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.298 4.077 7.924 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.921 3.454 7.008 1.00 0.00 H new ATOM 31 N LYS A 28 0.341 1.177 4.681 1.00 0.00 N ATOM 32 CA LYS A 28 1.660 0.682 4.327 1.00 0.00 C ATOM 33 C LYS A 28 1.515 -0.527 3.402 1.00 0.00 C ATOM 34 O LYS A 28 2.493 -0.978 2.806 1.00 0.00 O ATOM 35 CB LYS A 28 2.481 0.397 5.588 1.00 0.00 C ATOM 36 CG LYS A 28 3.572 1.452 5.780 1.00 0.00 C ATOM 37 CD LYS A 28 4.919 0.948 5.258 1.00 0.00 C ATOM 38 CE LYS A 28 5.902 0.719 6.408 1.00 0.00 C ATOM 39 NZ LYS A 28 7.247 1.223 6.049 1.00 0.00 N ATOM 0 H LYS A 28 0.030 0.928 5.620 1.00 0.00 H new ATOM 0 HA LYS A 28 2.216 1.440 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.825 0.384 6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.934 -0.592 5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.294 2.367 5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.658 1.703 6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.775 0.018 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.336 1.672 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.545 1.225 7.305 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.956 -0.344 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.902 1.060 6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.592 0.722 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.194 2.242 5.849 1.00 0.00 H new ATOM 48 N GLY A 29 0.288 -1.019 3.310 1.00 0.00 N ATOM 49 CA GLY A 29 0.003 -2.167 2.466 1.00 0.00 C ATOM 50 C GLY A 29 -0.654 -1.734 1.154 1.00 0.00 C ATOM 51 O GLY A 29 -0.381 -2.307 0.100 1.00 0.00 O ATOM 0 H GLY A 29 -0.520 -0.643 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.927 -2.705 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.654 -2.858 2.995 1.00 0.00 H new ATOM 55 N ALA A 30 -1.507 -0.726 1.261 1.00 0.00 N ATOM 56 CA ALA A 30 -2.205 -0.210 0.095 1.00 0.00 C ATOM 57 C ALA A 30 -1.181 0.237 -0.950 1.00 0.00 C ATOM 58 O ALA A 30 -1.497 0.323 -2.136 1.00 0.00 O ATOM 59 CB ALA A 30 -3.137 0.927 0.521 1.00 0.00 C ATOM 0 H ALA A 30 -1.731 -0.253 2.136 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.822 -0.986 -0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.661 1.315 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.863 0.552 1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.552 1.726 0.977 1.00 0.00 H new ATOM 65 N ILE A 31 0.024 0.511 -0.472 1.00 0.00 N ATOM 66 CA ILE A 31 1.096 0.947 -1.351 1.00 0.00 C ATOM 67 C ILE A 31 1.593 -0.245 -2.172 1.00 0.00 C ATOM 68 O ILE A 31 2.452 -0.091 -3.039 1.00 0.00 O ATOM 69 CB ILE A 31 2.197 1.643 -0.549 1.00 0.00 C ATOM 70 CG1 ILE A 31 1.871 3.123 -0.341 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.563 1.444 -1.206 1.00 0.00 C ATOM 72 CD1 ILE A 31 3.134 3.922 -0.011 1.00 0.00 C ATOM 0 H ILE A 31 0.282 0.440 0.512 1.00 0.00 H new ATOM 0 HA ILE A 31 0.730 1.691 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 31 2.244 1.182 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.406 3.526 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.147 3.230 0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.328 1.949 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.790 0.379 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.547 1.862 -2.213 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.874 4.971 0.132 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.583 3.532 0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.846 3.833 -0.832 1.00 0.00 H new ATOM 83 N ILE A 32 1.031 -1.406 -1.869 1.00 0.00 N ATOM 84 CA ILE A 32 1.408 -2.624 -2.568 1.00 0.00 C ATOM 85 C ILE A 32 0.151 -3.445 -2.863 1.00 0.00 C ATOM 86 O ILE A 32 -0.696 -3.627 -1.990 1.00 0.00 O ATOM 87 CB ILE A 32 2.472 -3.388 -1.779 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.833 -2.698 -1.882 1.00 0.00 C ATOM 89 CG2 ILE A 32 2.536 -4.852 -2.220 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.825 -3.288 -0.877 1.00 0.00 C ATOM 0 H ILE A 32 0.318 -1.530 -1.150 1.00 0.00 H new ATOM 0 HA ILE A 32 1.868 -2.387 -3.528 1.00 0.00 H new ATOM 0 HB ILE A 32 2.187 -3.381 -0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.225 -2.809 -2.893 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.718 -1.630 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.301 -5.373 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.569 -5.325 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.784 -4.902 -3.280 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.784 -2.779 -0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.441 -3.154 0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.957 -4.351 -1.077 1.00 0.00 H new ATOM 101 N GLY A 33 0.070 -3.921 -4.097 1.00 0.00 N ATOM 102 CA GLY A 33 -1.069 -4.719 -4.518 1.00 0.00 C ATOM 103 C GLY A 33 -2.092 -3.863 -5.268 1.00 0.00 C ATOM 104 O GLY A 33 -2.740 -4.338 -6.199 1.00 0.00 O ATOM 0 H GLY A 33 0.775 -3.769 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.730 -5.532 -5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.540 -5.175 -3.647 1.00 0.00 H new ATOM 108 N LEU A 34 -2.204 -2.616 -4.834 1.00 0.00 N ATOM 109 CA LEU A 34 -3.137 -1.690 -5.452 1.00 0.00 C ATOM 110 C LEU A 34 -2.563 -1.212 -6.788 1.00 0.00 C ATOM 111 O LEU A 34 -3.186 -1.390 -7.835 1.00 0.00 O ATOM 112 CB LEU A 34 -3.481 -0.553 -4.489 1.00 0.00 C ATOM 113 CG LEU A 34 -4.098 0.697 -5.120 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.012 1.668 -5.588 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.059 0.324 -6.250 1.00 0.00 C ATOM 0 H LEU A 34 -1.664 -2.226 -4.062 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.082 -2.189 -5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.172 -0.936 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.571 -0.260 -3.965 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.683 1.211 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.477 2.548 -6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.403 1.971 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.381 1.178 -6.329 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.483 1.231 -6.681 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.519 -0.226 -7.021 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.861 -0.299 -5.855 1.00 0.00 H new ATOM 126 N MET A 35 -1.383 -0.615 -6.710 1.00 0.00 N ATOM 127 CA MET A 35 -0.719 -0.110 -7.900 1.00 0.00 C ATOM 128 C MET A 35 -0.117 -1.253 -8.718 1.00 0.00 C ATOM 129 O MET A 35 0.349 -1.042 -9.836 1.00 0.00 O ATOM 130 CB MET A 35 0.387 0.866 -7.492 1.00 0.00 C ATOM 131 CG MET A 35 -0.203 2.150 -6.906 1.00 0.00 C ATOM 132 SD MET A 35 0.667 3.569 -7.549 1.00 0.00 S ATOM 133 CE MET A 35 -0.659 4.372 -8.434 1.00 0.00 C ATOM 0 H MET A 35 -0.869 -0.470 -5.841 1.00 0.00 H new ATOM 0 HA MET A 35 -1.458 0.402 -8.517 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.041 0.394 -6.758 1.00 0.00 H new ATOM 0 HB3 MET A 35 1.002 1.107 -8.359 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.262 2.219 -7.154 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.130 2.130 -5.819 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.285 5.284 -8.900 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.041 3.701 -9.203 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.461 4.622 -7.739 1.00 0.00 H new TER 141 MET A 35