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 170:sc= -1.17 USER MOD Single : A 27 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.19) 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 3.714 3.038 9.359 1.00 0.00 N ATOM 2 CA GLY A 25 3.299 1.941 8.503 1.00 0.00 C ATOM 3 C GLY A 25 2.258 2.405 7.481 1.00 0.00 C ATOM 4 O GLY A 25 1.113 2.677 7.837 1.00 0.00 O ATOM 0 HA2 GLY A 25 4.166 1.532 7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.883 1.138 9.111 1.00 0.00 H new ATOM 8 N SER A 26 2.694 2.483 6.233 1.00 0.00 N ATOM 9 CA SER A 26 1.815 2.911 5.158 1.00 0.00 C ATOM 10 C SER A 26 0.560 2.037 5.130 1.00 0.00 C ATOM 11 O SER A 26 0.304 1.282 6.066 1.00 0.00 O ATOM 12 CB SER A 26 2.531 2.856 3.807 1.00 0.00 C ATOM 13 OG SER A 26 2.897 4.153 3.343 1.00 0.00 O ATOM 0 H SER A 26 3.645 2.257 5.942 1.00 0.00 H new ATOM 0 HA SER A 26 1.525 3.945 5.343 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.424 2.237 3.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.883 2.378 3.073 1.00 0.00 H new ATOM 0 HG SER A 26 3.488 4.068 2.566 1.00 0.00 H new ATOM 18 N ASN A 27 -0.189 2.167 4.045 1.00 0.00 N ATOM 19 CA ASN A 27 -1.411 1.399 3.882 1.00 0.00 C ATOM 20 C ASN A 27 -1.063 -0.008 3.393 1.00 0.00 C ATOM 21 O ASN A 27 -1.641 -0.492 2.422 1.00 0.00 O ATOM 22 CB ASN A 27 -2.335 2.044 2.846 1.00 0.00 C ATOM 23 CG ASN A 27 -3.741 2.243 3.414 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.429 3.204 3.114 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.128 1.283 4.248 1.00 0.00 N ATOM 0 H ASN A 27 0.027 2.793 3.270 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.918 1.366 4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.925 3.005 2.536 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.384 1.416 1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.051 1.324 4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.502 0.505 4.456 1.00 0.00 H new ATOM 31 N LYS A 28 -0.119 -0.624 4.089 1.00 0.00 N ATOM 32 CA LYS A 28 0.313 -1.967 3.738 1.00 0.00 C ATOM 33 C LYS A 28 -0.844 -2.713 3.072 1.00 0.00 C ATOM 34 O LYS A 28 -1.950 -2.757 3.609 1.00 0.00 O ATOM 35 CB LYS A 28 0.884 -2.683 4.963 1.00 0.00 C ATOM 36 CG LYS A 28 0.298 -2.111 6.256 1.00 0.00 C ATOM 37 CD LYS A 28 0.289 -3.164 7.367 1.00 0.00 C ATOM 38 CE LYS A 28 0.977 -2.637 8.627 1.00 0.00 C ATOM 39 NZ LYS A 28 0.019 -1.880 9.463 1.00 0.00 N ATOM 0 H LYS A 28 0.359 -0.219 4.894 1.00 0.00 H new ATOM 0 HA LYS A 28 1.126 -1.929 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.665 -3.749 4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.969 -2.581 4.975 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.882 -1.247 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.718 -1.760 6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.739 -3.444 7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.795 -4.066 7.022 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.389 -3.469 9.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.813 -1.995 8.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.503 -1.529 10.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.354 -1.075 8.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.766 -2.503 9.742 1.00 0.00 H new ATOM 48 N GLY A 29 -0.550 -3.282 1.912 1.00 0.00 N ATOM 49 CA GLY A 29 -1.554 -4.024 1.168 1.00 0.00 C ATOM 50 C GLY A 29 -2.309 -3.109 0.203 1.00 0.00 C ATOM 51 O GLY A 29 -3.045 -3.583 -0.661 1.00 0.00 O ATOM 0 H GLY A 29 0.368 -3.244 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.077 -4.831 0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.257 -4.487 1.861 1.00 0.00 H new ATOM 55 N ALA A 30 -2.102 -1.812 0.383 1.00 0.00 N ATOM 56 CA ALA A 30 -2.756 -0.826 -0.461 1.00 0.00 C ATOM 57 C ALA A 30 -1.693 0.010 -1.177 1.00 0.00 C ATOM 58 O ALA A 30 -1.711 0.126 -2.401 1.00 0.00 O ATOM 59 CB ALA A 30 -3.695 0.031 0.389 1.00 0.00 C ATOM 0 H ALA A 30 -1.491 -1.422 1.100 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.362 -1.315 -1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.186 0.771 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.448 -0.606 0.854 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.122 0.540 1.164 1.00 0.00 H new ATOM 65 N ILE A 31 -0.791 0.570 -0.383 1.00 0.00 N ATOM 66 CA ILE A 31 0.277 1.390 -0.926 1.00 0.00 C ATOM 67 C ILE A 31 1.310 0.491 -1.608 1.00 0.00 C ATOM 68 O ILE A 31 2.270 0.981 -2.201 1.00 0.00 O ATOM 69 CB ILE A 31 0.867 2.291 0.162 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.051 3.577 0.311 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.345 2.577 -0.106 1.00 0.00 C ATOM 72 CD1 ILE A 31 0.874 4.671 0.995 1.00 0.00 C ATOM 0 H ILE A 31 -0.779 0.471 0.632 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.111 2.064 -1.690 1.00 0.00 H new ATOM 0 HB ILE A 31 0.809 1.762 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.274 3.922 -0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.849 3.376 0.893 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.740 3.219 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.900 1.639 -0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.450 3.077 -1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.272 5.574 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.177 4.332 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.760 4.886 0.398 1.00 0.00 H new ATOM 83 N ILE A 32 1.079 -0.809 -1.498 1.00 0.00 N ATOM 84 CA ILE A 32 1.978 -1.782 -2.097 1.00 0.00 C ATOM 85 C ILE A 32 1.162 -2.955 -2.644 1.00 0.00 C ATOM 86 O ILE A 32 0.277 -3.471 -1.964 1.00 0.00 O ATOM 87 CB ILE A 32 3.059 -2.198 -1.097 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.666 -0.975 -0.405 1.00 0.00 C ATOM 89 CG2 ILE A 32 4.125 -3.064 -1.771 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.511 -0.156 -1.383 1.00 0.00 C ATOM 0 H ILE A 32 0.283 -1.211 -1.003 1.00 0.00 H new ATOM 0 HA ILE A 32 2.509 -1.342 -2.941 1.00 0.00 H new ATOM 0 HB ILE A 32 2.592 -2.807 -0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.871 -0.352 0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.283 -1.296 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.881 -3.346 -1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.660 -3.962 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.594 -2.501 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.931 0.707 -0.867 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.320 -0.775 -1.772 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.885 0.184 -2.208 1.00 0.00 H new ATOM 101 N GLY A 33 1.489 -3.341 -3.868 1.00 0.00 N ATOM 102 CA GLY A 33 0.797 -4.444 -4.514 1.00 0.00 C ATOM 103 C GLY A 33 -0.283 -3.929 -5.468 1.00 0.00 C ATOM 104 O GLY A 33 -0.521 -4.522 -6.520 1.00 0.00 O ATOM 0 H GLY A 33 2.223 -2.910 -4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.513 -5.055 -5.064 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.344 -5.086 -3.759 1.00 0.00 H new ATOM 108 N LEU A 34 -0.907 -2.832 -5.068 1.00 0.00 N ATOM 109 CA LEU A 34 -1.957 -2.231 -5.873 1.00 0.00 C ATOM 110 C LEU A 34 -1.324 -1.411 -6.998 1.00 0.00 C ATOM 111 O LEU A 34 -1.593 -1.650 -8.174 1.00 0.00 O ATOM 112 CB LEU A 34 -2.916 -1.429 -4.992 1.00 0.00 C ATOM 113 CG LEU A 34 -3.820 -0.431 -5.718 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.131 0.926 -5.866 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.280 -0.990 -7.068 1.00 0.00 C ATOM 0 H LEU A 34 -0.706 -2.343 -4.196 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.565 -3.003 -6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.547 -2.130 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.329 -0.885 -4.252 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.712 -0.275 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.795 1.617 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.894 1.323 -4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.212 0.807 -6.439 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.921 -0.261 -7.564 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.410 -1.193 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.836 -1.914 -6.909 1.00 0.00 H new ATOM 126 N MET A 35 -0.492 -0.459 -6.597 1.00 0.00 N ATOM 127 CA MET A 35 0.182 0.398 -7.557 1.00 0.00 C ATOM 128 C MET A 35 1.389 -0.311 -8.174 1.00 0.00 C ATOM 129 O MET A 35 1.393 -1.534 -8.305 1.00 0.00 O ATOM 130 CB MET A 35 0.643 1.680 -6.861 1.00 0.00 C ATOM 131 CG MET A 35 -0.549 2.569 -6.500 1.00 0.00 C ATOM 132 SD MET A 35 -0.200 4.265 -6.933 1.00 0.00 S ATOM 133 CE MET A 35 -1.348 5.103 -5.853 1.00 0.00 C ATOM 0 H MET A 35 -0.270 -0.263 -5.621 1.00 0.00 H new ATOM 0 HA MET A 35 -0.520 0.639 -8.355 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.199 1.428 -5.958 1.00 0.00 H new ATOM 0 HB3 MET A 35 1.324 2.227 -7.513 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.440 2.227 -7.026 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.759 2.493 -5.433 1.00 0.00 H new ATOM 0 HE1 MET A 35 -1.262 6.180 -5.996 1.00 0.00 H new ATOM 0 HE2 MET A 35 -2.365 4.786 -6.087 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.120 4.855 -4.816 1.00 0.00 H new TER 141 MET A 35