USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= -0.907 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 14.278 0.469 10.375 1.00 0.00 N ATOM 23 CA LEU A 2 15.081 -0.554 11.011 1.00 0.00 C ATOM 24 C LEU A 2 16.239 -0.929 10.108 1.00 0.00 C ATOM 25 O LEU A 2 17.340 -1.202 10.584 1.00 0.00 O ATOM 26 CB LEU A 2 14.260 -1.815 11.372 1.00 0.00 C ATOM 27 CG LEU A 2 13.261 -1.603 12.539 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.898 -1.051 12.076 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.031 -2.911 13.304 1.00 0.00 C ATOM 0 HA LEU A 2 15.456 -0.139 11.947 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.709 -2.142 10.490 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.946 -2.620 11.636 1.00 0.00 H new ATOM 0 HG LEU A 2 13.720 -0.859 13.191 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.244 -0.925 12.939 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.043 -0.088 11.587 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.442 -1.749 11.374 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.327 -2.738 14.118 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.625 -3.662 12.627 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.978 -3.265 13.712 1.00 0.00 H new ATOM 41 N GLY A 3 16.070 -0.872 8.774 1.00 0.00 N ATOM 42 CA GLY A 3 17.149 -1.224 7.850 1.00 0.00 C ATOM 43 C GLY A 3 18.218 -0.170 7.745 1.00 0.00 C ATOM 44 O GLY A 3 19.320 -0.430 7.261 1.00 0.00 O ATOM 0 H GLY A 3 15.202 -0.587 8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.604 -2.160 8.175 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.726 -1.401 6.861 1.00 0.00 H new ATOM 48 N THR A 4 17.947 1.043 8.240 1.00 0.00 N ATOM 49 CA THR A 4 18.905 2.151 8.193 1.00 0.00 C ATOM 50 C THR A 4 20.028 1.971 9.189 1.00 0.00 C ATOM 51 O THR A 4 21.197 1.949 8.814 1.00 0.00 O ATOM 52 CB THR A 4 18.233 3.487 8.478 1.00 0.00 C ATOM 53 OG1 THR A 4 16.989 3.574 7.820 1.00 0.00 O ATOM 54 CG2 THR A 4 19.083 4.666 7.988 1.00 0.00 C ATOM 0 H THR A 4 17.060 1.283 8.683 1.00 0.00 H new ATOM 0 HA THR A 4 19.311 2.148 7.181 1.00 0.00 H new ATOM 0 HB THR A 4 18.107 3.539 9.559 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.574 4.439 8.018 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.570 5.602 8.210 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.049 4.653 8.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.236 4.582 6.912 1.00 0.00 H new ATOM 62 N ILE A 5 19.723 1.759 10.484 1.00 0.00 N ATOM 63 CA ILE A 5 20.717 1.673 11.556 1.00 0.00 C ATOM 64 C ILE A 5 21.456 0.347 11.452 1.00 0.00 C ATOM 65 O ILE A 5 22.613 0.191 11.829 1.00 0.00 O ATOM 66 CB ILE A 5 20.053 1.855 12.931 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.152 3.116 12.992 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.122 1.947 14.044 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.955 2.932 13.938 1.00 0.00 C ATOM 0 H ILE A 5 18.765 1.642 10.813 1.00 0.00 H new ATOM 0 HA ILE A 5 21.442 2.479 11.447 1.00 0.00 H new ATOM 0 HB ILE A 5 19.423 0.979 13.088 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.746 3.968 13.322 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.789 3.349 11.991 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.632 2.076 15.009 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.714 1.032 14.057 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.775 2.799 13.852 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.355 3.842 13.946 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.344 2.097 13.594 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.316 2.726 14.946 1.00 0.00 H new ATOM 81 N LEU A 6 20.786 -0.655 10.845 1.00 0.00 N ATOM 82 CA LEU A 6 21.298 -1.975 10.586 1.00 0.00 C ATOM 83 C LEU A 6 22.224 -2.014 9.366 1.00 0.00 C ATOM 84 O LEU A 6 23.139 -2.835 9.282 1.00 0.00 O ATOM 85 CB LEU A 6 20.031 -2.854 10.435 1.00 0.00 C ATOM 86 CG LEU A 6 20.143 -4.326 10.849 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.755 -4.887 11.213 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.720 -5.173 9.727 1.00 0.00 C ATOM 0 H LEU A 6 19.828 -0.538 10.514 1.00 0.00 H new ATOM 0 HA LEU A 6 21.938 -2.340 11.389 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.233 -2.399 11.021 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.719 -2.820 9.391 1.00 0.00 H new ATOM 0 HG LEU A 6 20.807 -4.369 11.712 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.850 -5.933 11.505 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.338 -4.316 12.042 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.094 -4.810 10.350 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.787 -6.211 10.052 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.073 -5.107 8.852 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.715 -4.809 9.471 1.00 0.00 H new ATOM 100 N GLY A 7 22.036 -1.104 8.375 1.00 0.00 N ATOM 101 CA GLY A 7 22.886 -1.000 7.182 1.00 0.00 C ATOM 102 C GLY A 7 24.091 -0.138 7.392 1.00 0.00 C ATOM 103 O GLY A 7 25.102 -0.277 6.725 1.00 0.00 O ATOM 0 H GLY A 7 21.280 -0.420 8.392 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.208 -1.998 6.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.297 -0.597 6.358 1.00 0.00 H new ATOM 107 N LEU A 8 24.039 0.771 8.384 1.00 0.00 N ATOM 108 CA LEU A 8 25.114 1.687 8.691 1.00 0.00 C ATOM 109 C LEU A 8 26.094 1.111 9.677 1.00 0.00 C ATOM 110 O LEU A 8 27.078 1.741 10.023 1.00 0.00 O ATOM 111 CB LEU A 8 24.539 2.922 9.409 1.00 0.00 C ATOM 112 CG LEU A 8 23.677 3.785 8.494 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.733 4.593 9.398 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.585 4.579 7.537 1.00 0.00 C ATOM 0 H LEU A 8 23.229 0.878 8.995 1.00 0.00 H new ATOM 0 HA LEU A 8 25.601 1.911 7.742 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.944 2.597 10.262 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.359 3.523 9.803 1.00 0.00 H new ATOM 0 HG LEU A 8 23.034 3.219 7.820 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.095 5.227 8.783 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.114 3.910 9.980 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.320 5.215 10.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.971 5.197 6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.254 5.217 8.115 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.174 3.886 6.936 1.00 0.00 H new ATOM 126 N LEU A 9 25.813 -0.107 10.140 1.00 0.00 N ATOM 127 CA LEU A 9 26.681 -0.810 11.044 1.00 0.00 C ATOM 128 C LEU A 9 27.545 -1.805 10.290 1.00 0.00 C ATOM 129 O LEU A 9 28.634 -2.179 10.697 1.00 0.00 O ATOM 130 CB LEU A 9 25.763 -1.564 12.030 1.00 0.00 C ATOM 131 CG LEU A 9 26.508 -2.171 13.211 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.985 -1.060 14.143 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.657 -3.168 14.000 1.00 0.00 C ATOM 0 H LEU A 9 24.970 -0.624 9.889 1.00 0.00 H new ATOM 0 HA LEU A 9 27.347 -0.118 11.559 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.003 -0.878 12.404 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.241 -2.356 11.494 1.00 0.00 H new ATOM 0 HG LEU A 9 27.357 -2.721 12.805 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.518 -1.497 14.987 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.652 -0.391 13.600 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.126 -0.497 14.508 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.240 -3.568 14.829 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.772 -2.664 14.389 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.351 -3.984 13.345 1.00 0.00 H new ATOM 145 N LYS A 10 27.077 -2.207 9.103 1.00 0.00 N ATOM 146 CA LYS A 10 27.732 -3.215 8.284 1.00 0.00 C ATOM 147 C LYS A 10 28.568 -2.590 7.187 1.00 0.00 C ATOM 148 O LYS A 10 29.113 -3.295 6.334 1.00 0.00 O ATOM 149 CB LYS A 10 26.646 -4.094 7.657 1.00 0.00 C ATOM 150 CG LYS A 10 25.953 -4.974 8.709 1.00 0.00 C ATOM 151 CD LYS A 10 24.724 -5.618 8.097 1.00 0.00 C ATOM 152 CE LYS A 10 23.954 -6.436 9.096 1.00 0.00 C ATOM 153 NZ LYS A 10 22.774 -6.912 8.364 1.00 0.00 N ATOM 0 H LYS A 10 26.224 -1.834 8.686 1.00 0.00 H new ATOM 0 HA LYS A 10 28.402 -3.801 8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.906 -3.463 7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.088 -4.726 6.887 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.639 -5.742 9.066 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.670 -4.373 9.573 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.076 -4.843 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.026 -6.254 7.265 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.550 -7.269 9.469 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.668 -5.837 9.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.151 -7.435 9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.259 -6.099 7.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.075 -7.540 7.591 1.00 0.00 H new ATOM 167 N GLY A 11 28.672 -1.253 7.190 1.00 0.00 N ATOM 168 CA GLY A 11 29.450 -0.475 6.220 1.00 0.00 C ATOM 169 C GLY A 11 30.564 0.312 6.809 1.00 0.00 C ATOM 170 O GLY A 11 30.970 1.325 6.230 1.00 0.00 O ATOM 0 H GLY A 11 28.205 -0.670 7.885 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.859 -1.155 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 11 28.778 0.206 5.698 1.00 0.00 H new ATOM 174 N LEU A 12 31.035 -0.076 8.002 1.00 0.00 N ATOM 175 CA LEU A 12 31.935 0.720 8.806 1.00 0.00 C ATOM 176 C LEU A 12 33.433 0.290 8.752 1.00 0.00 C ATOM 177 O LEU A 12 34.123 0.520 7.725 1.00 0.00 O ATOM 178 CB LEU A 12 31.479 0.645 10.287 1.00 0.00 C ATOM 179 CG LEU A 12 30.153 1.332 10.643 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.822 1.053 12.109 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.189 2.850 10.383 1.00 0.00 C ATOM 0 H LEU A 12 30.790 -0.968 8.431 1.00 0.00 H new ATOM 0 HA LEU A 12 31.884 1.725 8.388 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.401 -0.406 10.565 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.263 1.081 10.906 1.00 0.00 H new ATOM 0 HG LEU A 12 29.377 0.921 9.997 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.881 1.538 12.368 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.730 -0.022 12.263 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.618 1.444 12.743 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.227 3.288 10.651 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.975 3.304 10.986 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.390 3.034 9.328 1.00 0.00 H new