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= -5.62! C(o=-5.6!,f=-3.9!) 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 -5.302 -1.129 8.530 1.00 0.00 N ATOM 2 CA GLY A 25 -4.049 -1.217 7.801 1.00 0.00 C ATOM 3 C GLY A 25 -3.422 0.167 7.619 1.00 0.00 C ATOM 4 O GLY A 25 -4.122 1.137 7.333 1.00 0.00 O ATOM 0 HA2 GLY A 25 -3.357 -1.866 8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.223 -1.673 6.826 1.00 0.00 H new ATOM 8 N SER A 26 -2.109 0.214 7.793 1.00 0.00 N ATOM 9 CA SER A 26 -1.380 1.464 7.651 1.00 0.00 C ATOM 10 C SER A 26 -0.974 1.670 6.191 1.00 0.00 C ATOM 11 O SER A 26 0.159 2.055 5.907 1.00 0.00 O ATOM 12 CB SER A 26 -0.145 1.485 8.554 1.00 0.00 C ATOM 13 OG SER A 26 -0.283 2.415 9.625 1.00 0.00 O ATOM 0 H SER A 26 -1.531 -0.592 8.031 1.00 0.00 H new ATOM 0 HA SER A 26 -2.035 2.280 7.957 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.025 0.488 8.959 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.733 1.742 7.962 1.00 0.00 H new ATOM 0 HG SER A 26 0.525 2.398 10.180 1.00 0.00 H new ATOM 18 N ASN A 27 -1.922 1.406 5.303 1.00 0.00 N ATOM 19 CA ASN A 27 -1.677 1.558 3.879 1.00 0.00 C ATOM 20 C ASN A 27 -0.266 1.066 3.554 1.00 0.00 C ATOM 21 O ASN A 27 0.368 1.559 2.621 1.00 0.00 O ATOM 22 CB ASN A 27 -1.775 3.026 3.458 1.00 0.00 C ATOM 23 CG ASN A 27 -1.337 3.953 4.592 1.00 0.00 C ATOM 24 OD1 ASN A 27 -0.303 4.599 4.537 1.00 0.00 O ATOM 25 ND2 ASN A 27 -2.179 3.984 5.621 1.00 0.00 N ATOM 0 H ASN A 27 -2.861 1.088 5.543 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.428 0.978 3.343 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.151 3.199 2.581 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.800 3.258 3.170 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.976 4.574 6.428 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.027 3.418 5.603 1.00 0.00 H new ATOM 31 N LYS A 28 0.186 0.100 4.340 1.00 0.00 N ATOM 32 CA LYS A 28 1.511 -0.465 4.147 1.00 0.00 C ATOM 33 C LYS A 28 1.413 -1.680 3.224 1.00 0.00 C ATOM 34 O LYS A 28 2.427 -2.179 2.738 1.00 0.00 O ATOM 35 CB LYS A 28 2.167 -0.767 5.496 1.00 0.00 C ATOM 36 CG LYS A 28 3.098 0.372 5.920 1.00 0.00 C ATOM 37 CD LYS A 28 4.542 -0.117 6.040 1.00 0.00 C ATOM 38 CE LYS A 28 4.735 -0.952 7.307 1.00 0.00 C ATOM 39 NZ LYS A 28 5.146 -0.091 8.438 1.00 0.00 N ATOM 0 H LYS A 28 -0.342 -0.306 5.112 1.00 0.00 H new ATOM 0 HA LYS A 28 2.165 0.256 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.398 -0.914 6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.731 -1.697 5.430 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.044 1.181 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.768 0.780 6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.802 -0.712 5.165 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.219 0.737 6.057 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.807 -1.468 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.490 -1.719 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.273 -0.674 9.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.042 0.382 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.412 0.625 8.614 1.00 0.00 H new ATOM 48 N GLY A 29 0.183 -2.124 3.012 1.00 0.00 N ATOM 49 CA GLY A 29 -0.061 -3.273 2.156 1.00 0.00 C ATOM 50 C GLY A 29 -0.907 -2.883 0.942 1.00 0.00 C ATOM 51 O GLY A 29 -1.164 -3.711 0.069 1.00 0.00 O ATOM 0 H GLY A 29 -0.656 -1.709 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.889 -3.691 1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.570 -4.052 2.723 1.00 0.00 H new ATOM 55 N ALA A 30 -1.317 -1.624 0.926 1.00 0.00 N ATOM 56 CA ALA A 30 -2.129 -1.115 -0.165 1.00 0.00 C ATOM 57 C ALA A 30 -1.242 -0.324 -1.129 1.00 0.00 C ATOM 58 O ALA A 30 -1.491 -0.306 -2.334 1.00 0.00 O ATOM 59 CB ALA A 30 -3.273 -0.271 0.400 1.00 0.00 C ATOM 0 H ALA A 30 -1.102 -0.941 1.652 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.576 -1.936 -0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.882 0.111 -0.419 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.890 -0.886 1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.863 0.565 0.967 1.00 0.00 H new ATOM 65 N ILE A 31 -0.226 0.310 -0.563 1.00 0.00 N ATOM 66 CA ILE A 31 0.699 1.100 -1.357 1.00 0.00 C ATOM 67 C ILE A 31 1.464 0.178 -2.309 1.00 0.00 C ATOM 68 O ILE A 31 2.147 0.646 -3.218 1.00 0.00 O ATOM 69 CB ILE A 31 1.605 1.936 -0.451 1.00 0.00 C ATOM 70 CG1 ILE A 31 1.048 3.350 -0.273 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.043 1.948 -0.974 1.00 0.00 C ATOM 72 CD1 ILE A 31 1.569 4.286 -1.365 1.00 0.00 C ATOM 0 H ILE A 31 -0.023 0.293 0.436 1.00 0.00 H new ATOM 0 HA ILE A 31 0.156 1.816 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 31 1.625 1.471 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.041 3.322 -0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.331 3.735 0.707 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.666 2.549 -0.312 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.427 0.928 -1.007 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.062 2.375 -1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.158 5.284 -1.215 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.657 4.331 -1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.264 3.911 -2.342 1.00 0.00 H new ATOM 83 N ILE A 32 1.324 -1.117 -2.067 1.00 0.00 N ATOM 84 CA ILE A 32 1.993 -2.109 -2.890 1.00 0.00 C ATOM 85 C ILE A 32 0.976 -3.156 -3.348 1.00 0.00 C ATOM 86 O ILE A 32 0.157 -3.620 -2.555 1.00 0.00 O ATOM 87 CB ILE A 32 3.193 -2.702 -2.148 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.660 -4.001 -2.808 1.00 0.00 C ATOM 89 CG2 ILE A 32 2.879 -2.893 -0.663 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.179 -4.012 -2.984 1.00 0.00 C ATOM 0 H ILE A 32 0.757 -1.502 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 32 2.401 -1.645 -3.788 1.00 0.00 H new ATOM 0 HB ILE A 32 4.019 -1.994 -2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.355 -4.852 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.177 -4.114 -3.779 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.748 -3.316 -0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.633 -1.930 -0.216 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.032 -3.570 -0.554 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.484 -4.946 -3.455 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.478 -3.174 -3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.659 -3.924 -2.009 1.00 0.00 H new ATOM 101 N GLY A 33 1.060 -3.498 -4.625 1.00 0.00 N ATOM 102 CA GLY A 33 0.156 -4.482 -5.198 1.00 0.00 C ATOM 103 C GLY A 33 -0.998 -3.801 -5.936 1.00 0.00 C ATOM 104 O GLY A 33 -1.450 -4.289 -6.971 1.00 0.00 O ATOM 0 H GLY A 33 1.740 -3.112 -5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.703 -5.126 -5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.239 -5.121 -4.409 1.00 0.00 H new ATOM 108 N LEU A 34 -1.442 -2.687 -5.375 1.00 0.00 N ATOM 109 CA LEU A 34 -2.536 -1.935 -5.967 1.00 0.00 C ATOM 110 C LEU A 34 -2.015 -1.154 -7.176 1.00 0.00 C ATOM 111 O LEU A 34 -2.510 -1.324 -8.289 1.00 0.00 O ATOM 112 CB LEU A 34 -3.214 -1.057 -4.913 1.00 0.00 C ATOM 113 CG LEU A 34 -4.105 0.065 -5.449 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.273 1.291 -5.833 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.970 -0.428 -6.610 1.00 0.00 C ATOM 0 H LEU A 34 -1.064 -2.286 -4.516 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.310 -2.610 -6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.817 -1.697 -4.269 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.441 -0.612 -4.287 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.782 0.373 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.931 2.073 -6.211 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.739 1.658 -4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.555 1.016 -6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.593 0.390 -6.972 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.328 -0.780 -7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.605 -1.245 -6.269 1.00 0.00 H new ATOM 126 N MET A 35 -1.024 -0.313 -6.915 1.00 0.00 N ATOM 127 CA MET A 35 -0.433 0.494 -7.968 1.00 0.00 C ATOM 128 C MET A 35 0.530 -0.335 -8.820 1.00 0.00 C ATOM 129 O MET A 35 0.290 -0.548 -10.007 1.00 0.00 O ATOM 130 CB MET A 35 0.320 1.672 -7.346 1.00 0.00 C ATOM 131 CG MET A 35 -0.652 2.688 -6.746 1.00 0.00 C ATOM 132 SD MET A 35 -0.147 4.346 -7.176 1.00 0.00 S ATOM 133 CE MET A 35 -0.494 5.185 -5.640 1.00 0.00 C ATOM 0 H MET A 35 -0.616 -0.174 -5.990 1.00 0.00 H new ATOM 0 HA MET A 35 -1.233 0.861 -8.611 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.995 1.308 -6.572 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.935 2.156 -8.104 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.661 2.500 -7.114 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.682 2.578 -5.662 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.234 6.239 -5.735 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.555 5.092 -5.406 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.095 4.737 -4.840 1.00 0.00 H new TER 141 MET A 35