USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 43 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 1 ASP N :NH3+ -123:sc= 0.168 (180deg=-0.629) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0974 X(o=-0.097,f=-0.15) USER MOD Single : A 9 SER OG : rot 180:sc= -0.795 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.810 2.708 5.983 1.00 0.00 N ATOM 2 CA ASP A 1 -3.895 2.715 5.017 1.00 0.00 C ATOM 3 C ASP A 1 -3.539 1.789 3.852 1.00 0.00 C ATOM 4 O ASP A 1 -2.535 1.082 3.901 1.00 0.00 O ATOM 5 CB ASP A 1 -4.122 4.119 4.453 1.00 0.00 C ATOM 6 CG ASP A 1 -3.082 4.580 3.429 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.970 3.899 2.387 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.423 5.603 3.712 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.175 2.419 6.913 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.076 2.038 5.676 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.401 3.662 6.052 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.800 2.380 5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.107 4.153 3.988 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.135 4.829 5.280 1.00 0.00 H new ATOM 12 N LYS A 2 -4.384 1.824 2.830 1.00 0.00 N ATOM 13 CA LYS A 2 -4.171 0.998 1.655 1.00 0.00 C ATOM 14 C LYS A 2 -4.227 1.875 0.403 1.00 0.00 C ATOM 15 O LYS A 2 -5.170 2.644 0.222 1.00 0.00 O ATOM 16 CB LYS A 2 -5.161 -0.169 1.634 1.00 0.00 C ATOM 17 CG LYS A 2 -5.227 -0.807 0.245 1.00 0.00 C ATOM 18 CD LYS A 2 -5.229 -2.334 0.344 1.00 0.00 C ATOM 19 CE LYS A 2 -6.068 -2.806 1.532 1.00 0.00 C ATOM 20 NZ LYS A 2 -6.890 -3.978 1.153 1.00 0.00 N ATOM 0 H LYS A 2 -5.217 2.412 2.793 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.180 0.545 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.862 -0.917 2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.151 0.184 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.126 -0.471 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.376 -0.479 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.625 -2.761 -0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.206 -2.696 0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.415 -3.066 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.713 -1.997 1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.454 -4.286 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.526 -3.718 0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.268 -4.754 0.849 1.00 0.00 H new ATOM 30 N ASN A 3 -3.205 1.729 -0.429 1.00 0.00 N ATOM 31 CA ASN A 3 -3.127 2.499 -1.658 1.00 0.00 C ATOM 32 C ASN A 3 -2.476 1.645 -2.748 1.00 0.00 C ATOM 33 O ASN A 3 -3.094 1.367 -3.776 1.00 0.00 O ATOM 34 CB ASN A 3 -2.274 3.754 -1.469 1.00 0.00 C ATOM 35 CG ASN A 3 -3.103 5.021 -1.694 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.267 5.101 -1.341 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.439 6.000 -2.302 1.00 0.00 N ATOM 0 H ASN A 3 -2.425 1.089 -0.276 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.139 2.790 -1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.854 3.764 -0.463 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.435 3.736 -2.165 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.904 6.886 -2.500 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.464 5.865 -2.571 1.00 0.00 H new ATOM 43 N GLY A 4 -1.239 1.252 -2.488 1.00 0.00 N ATOM 44 CA GLY A 4 -0.497 0.434 -3.434 1.00 0.00 C ATOM 45 C GLY A 4 0.987 0.804 -3.432 1.00 0.00 C ATOM 46 O GLY A 4 1.844 -0.049 -3.662 1.00 0.00 O ATOM 0 H GLY A 4 -0.730 1.484 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.613 -0.619 -3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.907 0.567 -4.435 1.00 0.00 H new ATOM 50 N ASP A 5 1.247 2.077 -3.170 1.00 0.00 N ATOM 51 CA ASP A 5 2.614 2.570 -3.135 1.00 0.00 C ATOM 52 C ASP A 5 2.821 3.398 -1.865 1.00 0.00 C ATOM 53 O ASP A 5 3.836 3.256 -1.186 1.00 0.00 O ATOM 54 CB ASP A 5 2.906 3.468 -4.339 1.00 0.00 C ATOM 55 CG ASP A 5 2.153 4.800 -4.348 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.941 4.765 -4.653 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.806 5.824 -4.053 1.00 0.00 O ATOM 0 H ASP A 5 0.534 2.782 -2.980 1.00 0.00 H new ATOM 0 HA ASP A 5 3.284 1.710 -3.156 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.976 3.672 -4.370 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.659 2.922 -5.249 1.00 0.00 H new ATOM 61 N GLY A 6 1.842 4.245 -1.583 1.00 0.00 N ATOM 62 CA GLY A 6 1.904 5.095 -0.408 1.00 0.00 C ATOM 63 C GLY A 6 2.407 4.314 0.808 1.00 0.00 C ATOM 64 O GLY A 6 3.552 4.479 1.225 1.00 0.00 O ATOM 0 H GLY A 6 1.001 4.360 -2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.565 5.940 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.916 5.504 -0.198 1.00 0.00 H new ATOM 68 N GLU A 7 1.527 3.481 1.342 1.00 0.00 N ATOM 69 CA GLU A 7 1.867 2.675 2.502 1.00 0.00 C ATOM 70 C GLU A 7 2.785 1.520 2.094 1.00 0.00 C ATOM 71 O GLU A 7 2.317 0.490 1.612 1.00 0.00 O ATOM 72 CB GLU A 7 0.607 2.154 3.198 1.00 0.00 C ATOM 73 CG GLU A 7 -0.559 3.127 3.018 1.00 0.00 C ATOM 74 CD GLU A 7 -0.096 4.575 3.181 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.429 4.884 4.272 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.276 5.343 2.210 1.00 0.00 O ATOM 0 H GLU A 7 0.578 3.346 0.993 1.00 0.00 H new ATOM 0 HA GLU A 7 2.400 3.305 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.339 1.179 2.791 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.806 2.012 4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.001 2.992 2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.337 2.906 3.748 1.00 0.00 H new ATOM 81 N VAL A 8 4.077 1.731 2.302 1.00 0.00 N ATOM 82 CA VAL A 8 5.064 0.721 1.962 1.00 0.00 C ATOM 83 C VAL A 8 4.552 -0.110 0.784 1.00 0.00 C ATOM 84 O VAL A 8 4.715 -1.329 0.763 1.00 0.00 O ATOM 85 CB VAL A 8 5.392 -0.125 3.194 1.00 0.00 C ATOM 86 CG1 VAL A 8 4.176 -0.937 3.640 1.00 0.00 C ATOM 87 CG2 VAL A 8 6.593 -1.036 2.929 1.00 0.00 C ATOM 0 H VAL A 8 4.462 2.587 2.702 1.00 0.00 H new ATOM 0 HA VAL A 8 5.997 1.189 1.648 1.00 0.00 H new ATOM 0 HB VAL A 8 5.658 0.553 4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.436 -1.529 4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.358 -0.261 3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.866 -1.601 2.833 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.805 -1.627 3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.367 -1.703 2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.463 -0.428 2.681 1.00 0.00 H new ATOM 97 N SER A 9 3.944 0.582 -0.168 1.00 0.00 N ATOM 98 CA SER A 9 3.408 -0.077 -1.346 1.00 0.00 C ATOM 99 C SER A 9 2.851 -1.452 -0.969 1.00 0.00 C ATOM 100 O SER A 9 2.450 -1.671 0.173 1.00 0.00 O ATOM 101 CB SER A 9 4.475 -0.218 -2.432 1.00 0.00 C ATOM 102 OG SER A 9 5.275 0.955 -2.550 1.00 0.00 O ATOM 0 H SER A 9 3.811 1.593 -0.147 1.00 0.00 H new ATOM 0 HA SER A 9 2.602 0.539 -1.744 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.114 -1.071 -2.204 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.994 -0.427 -3.388 1.00 0.00 H new ATOM 0 HG SER A 9 5.945 0.824 -3.253 1.00 0.00 H new