USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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= 0.515 USER MOD Single : A 27 ASN : amide:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 145:sc= -0.852 (180deg=-4.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -4.114 0.732 6.280 1.00 0.00 N ATOM 2 CA GLY A 25 -5.552 0.574 6.149 1.00 0.00 C ATOM 3 C GLY A 25 -5.922 0.050 4.760 1.00 0.00 C ATOM 4 O GLY A 25 -5.979 -1.160 4.544 1.00 0.00 O ATOM 0 HA2 GLY A 25 -5.917 -0.115 6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.044 1.531 6.323 1.00 0.00 H new ATOM 8 N SER A 26 -6.164 0.986 3.854 1.00 0.00 N ATOM 9 CA SER A 26 -6.527 0.633 2.491 1.00 0.00 C ATOM 10 C SER A 26 -5.298 0.118 1.740 1.00 0.00 C ATOM 11 O SER A 26 -4.386 -0.444 2.344 1.00 0.00 O ATOM 12 CB SER A 26 -7.135 1.829 1.756 1.00 0.00 C ATOM 13 OG SER A 26 -7.790 1.439 0.553 1.00 0.00 O ATOM 0 H SER A 26 -6.116 1.988 4.037 1.00 0.00 H new ATOM 0 HA SER A 26 -7.279 -0.155 2.530 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.847 2.332 2.410 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.350 2.549 1.525 1.00 0.00 H new ATOM 0 HG SER A 26 -8.166 2.230 0.114 1.00 0.00 H new ATOM 18 N ASN A 27 -5.313 0.327 0.432 1.00 0.00 N ATOM 19 CA ASN A 27 -4.211 -0.110 -0.409 1.00 0.00 C ATOM 20 C ASN A 27 -2.914 0.535 0.083 1.00 0.00 C ATOM 21 O ASN A 27 -1.822 0.074 -0.249 1.00 0.00 O ATOM 22 CB ASN A 27 -4.427 0.313 -1.863 1.00 0.00 C ATOM 23 CG ASN A 27 -4.934 -0.859 -2.706 1.00 0.00 C ATOM 24 OD1 ASN A 27 -5.915 -1.509 -2.384 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.213 -1.093 -3.798 1.00 0.00 N ATOM 0 H ASN A 27 -6.071 0.793 -0.067 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.155 -1.197 -0.354 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.145 1.132 -1.904 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.492 0.687 -2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.470 -1.855 -4.425 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.403 -0.510 -4.009 1.00 0.00 H new ATOM 31 N LYS A 28 -3.075 1.591 0.867 1.00 0.00 N ATOM 32 CA LYS A 28 -1.930 2.304 1.407 1.00 0.00 C ATOM 33 C LYS A 28 -0.994 1.308 2.097 1.00 0.00 C ATOM 34 O LYS A 28 0.225 1.412 1.981 1.00 0.00 O ATOM 35 CB LYS A 28 -2.389 3.447 2.314 1.00 0.00 C ATOM 36 CG LYS A 28 -3.275 4.431 1.549 1.00 0.00 C ATOM 37 CD LYS A 28 -2.430 5.447 0.780 1.00 0.00 C ATOM 38 CE LYS A 28 -2.943 6.871 1.004 1.00 0.00 C ATOM 39 NZ LYS A 28 -4.013 7.195 0.035 1.00 0.00 N ATOM 0 H LYS A 28 -3.981 1.970 1.141 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.361 2.774 0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.938 3.043 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.520 3.970 2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.915 3.886 0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.931 4.952 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.390 5.377 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.452 5.212 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.323 6.971 2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.122 7.580 0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.350 8.165 0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.640 7.119 -0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.803 6.529 0.155 1.00 0.00 H new ATOM 48 N GLY A 29 -1.603 0.365 2.802 1.00 0.00 N ATOM 49 CA GLY A 29 -0.841 -0.648 3.511 1.00 0.00 C ATOM 50 C GLY A 29 0.096 -1.396 2.560 1.00 0.00 C ATOM 51 O GLY A 29 1.034 -2.059 3.000 1.00 0.00 O ATOM 0 H GLY A 29 -2.615 0.282 2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.260 -0.181 4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.522 -1.354 3.986 1.00 0.00 H new ATOM 55 N ALA A 30 -0.192 -1.266 1.273 1.00 0.00 N ATOM 56 CA ALA A 30 0.612 -1.921 0.256 1.00 0.00 C ATOM 57 C ALA A 30 1.521 -0.888 -0.412 1.00 0.00 C ATOM 58 O ALA A 30 2.586 -1.231 -0.923 1.00 0.00 O ATOM 59 CB ALA A 30 -0.305 -2.625 -0.745 1.00 0.00 C ATOM 0 H ALA A 30 -0.972 -0.716 0.912 1.00 0.00 H new ATOM 0 HA ALA A 30 1.251 -2.682 0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.299 -3.116 -1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.908 -3.369 -0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.960 -1.892 -1.217 1.00 0.00 H new ATOM 65 N ILE A 31 1.067 0.356 -0.388 1.00 0.00 N ATOM 66 CA ILE A 31 1.826 1.442 -0.986 1.00 0.00 C ATOM 67 C ILE A 31 3.285 1.348 -0.534 1.00 0.00 C ATOM 68 O ILE A 31 4.184 1.828 -1.222 1.00 0.00 O ATOM 69 CB ILE A 31 1.171 2.789 -0.675 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.232 3.216 -1.804 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.226 3.855 -0.373 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.454 2.003 -2.436 1.00 0.00 C ATOM 0 H ILE A 31 0.183 0.637 0.036 1.00 0.00 H new ATOM 0 HA ILE A 31 1.822 1.356 -2.073 1.00 0.00 H new ATOM 0 HB ILE A 31 0.563 2.674 0.223 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.521 3.902 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.795 3.757 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.734 4.803 -0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.818 3.547 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.879 3.976 -1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.116 2.335 -3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.300 1.331 -2.845 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.036 1.478 -1.678 1.00 0.00 H new ATOM 83 N ILE A 32 3.474 0.726 0.621 1.00 0.00 N ATOM 84 CA ILE A 32 4.808 0.564 1.173 1.00 0.00 C ATOM 85 C ILE A 32 5.724 -0.045 0.110 1.00 0.00 C ATOM 86 O ILE A 32 6.942 0.119 0.168 1.00 0.00 O ATOM 87 CB ILE A 32 4.755 -0.240 2.474 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.690 0.317 3.420 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.132 -0.304 3.136 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.324 0.864 4.700 1.00 0.00 C ATOM 0 H ILE A 32 2.726 0.329 1.189 1.00 0.00 H new ATOM 0 HA ILE A 32 5.230 1.532 1.441 1.00 0.00 H new ATOM 0 HB ILE A 32 4.467 -1.263 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.132 1.109 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.975 -0.467 3.670 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.066 -0.881 4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.839 -0.782 2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.474 0.706 3.363 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.544 1.254 5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.860 0.064 5.211 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.020 1.664 4.448 1.00 0.00 H new ATOM 101 N GLY A 33 5.104 -0.737 -0.835 1.00 0.00 N ATOM 102 CA GLY A 33 5.848 -1.371 -1.908 1.00 0.00 C ATOM 103 C GLY A 33 6.468 -0.327 -2.838 1.00 0.00 C ATOM 104 O GLY A 33 7.188 -0.672 -3.774 1.00 0.00 O ATOM 0 H GLY A 33 4.094 -0.872 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.633 -2.001 -1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.186 -2.023 -2.478 1.00 0.00 H new ATOM 108 N LEU A 34 6.166 0.931 -2.548 1.00 0.00 N ATOM 109 CA LEU A 34 6.685 2.028 -3.346 1.00 0.00 C ATOM 110 C LEU A 34 6.160 3.352 -2.787 1.00 0.00 C ATOM 111 O LEU A 34 5.664 4.193 -3.535 1.00 0.00 O ATOM 112 CB LEU A 34 6.360 1.814 -4.826 1.00 0.00 C ATOM 113 CG LEU A 34 7.497 2.097 -5.810 1.00 0.00 C ATOM 114 CD1 LEU A 34 8.603 1.047 -5.688 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.969 2.210 -7.241 1.00 0.00 C ATOM 0 H LEU A 34 5.568 1.214 -1.771 1.00 0.00 H new ATOM 0 HA LEU A 34 7.773 2.064 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.038 0.782 -4.961 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.513 2.449 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 34 7.938 3.060 -5.553 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.398 1.272 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.007 1.060 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.193 0.060 -5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.798 2.411 -7.920 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.486 1.275 -7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.247 3.024 -7.299 1.00 0.00 H new ATOM 126 N MET A 35 6.289 3.496 -1.476 1.00 0.00 N ATOM 127 CA MET A 35 5.835 4.703 -0.808 1.00 0.00 C ATOM 128 C MET A 35 6.447 5.950 -1.450 1.00 0.00 C ATOM 129 O MET A 35 5.772 6.672 -2.182 1.00 0.00 O ATOM 130 CB MET A 35 6.224 4.647 0.670 1.00 0.00 C ATOM 131 CG MET A 35 5.054 5.065 1.563 1.00 0.00 C ATOM 132 SD MET A 35 5.411 6.629 2.346 1.00 0.00 S ATOM 133 CE MET A 35 5.322 7.712 0.929 1.00 0.00 C ATOM 0 H MET A 35 6.702 2.796 -0.859 1.00 0.00 H new ATOM 0 HA MET A 35 4.751 4.762 -0.905 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.540 3.636 0.928 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.076 5.303 0.850 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.144 5.146 0.969 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.874 4.302 2.321 1.00 0.00 H new ATOM 0 HE1 MET A 35 4.907 8.673 1.231 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.322 7.860 0.521 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.683 7.264 0.168 1.00 0.00 H new TER 141 MET A 35