USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 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 4 ASN :FLIP amide:sc= -0.0524 F(o=-0.72,f=-0.052) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.0193 (180deg=-0.355) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 3 -0.007 5.011 -0.524 1.00 0.00 N ATOM 47 CA GLU A 3 -1.462 5.023 -0.833 1.00 0.00 C ATOM 48 C GLU A 3 -1.706 4.029 -1.967 1.00 0.00 C ATOM 49 O GLU A 3 -2.767 3.444 -2.086 1.00 0.00 O ATOM 50 CB GLU A 3 -1.902 6.431 -1.247 1.00 0.00 C ATOM 51 CG GLU A 3 -3.405 6.443 -1.533 1.00 0.00 C ATOM 52 CD GLU A 3 -3.863 7.883 -1.772 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.018 8.765 -1.742 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.048 8.082 -1.983 1.00 0.00 O ATOM 0 HA GLU A 3 -2.042 4.739 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.668 7.142 -0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.352 6.748 -2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.625 5.829 -2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.950 6.010 -0.694 1.00 0.00 H new ATOM 61 N ASN A 4 -0.713 3.798 -2.782 1.00 0.00 N ATOM 62 CA ASN A 4 -0.873 2.805 -3.875 1.00 0.00 C ATOM 63 C ASN A 4 -0.964 1.426 -3.228 1.00 0.00 C ATOM 64 O ASN A 4 -1.866 0.651 -3.490 1.00 0.00 O ATOM 65 CB ASN A 4 0.343 2.862 -4.803 1.00 0.00 C ATOM 66 CG ASN A 4 0.070 2.037 -6.060 1.00 0.00 C ATOM 67 OD1 ASN A 4 0.053 0.734 -5.979 1.00 0.00 O flip ATOM 68 ND2 ASN A 4 -0.129 2.583 -7.126 1.00 0.00 N flip ATOM 0 H ASN A 4 0.198 4.254 -2.736 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.767 3.015 -4.462 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.558 3.896 -5.074 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.224 2.478 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.115 3.601 -7.188 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.310 2.024 -7.960 1.00 0.00 H new ATOM 75 N LEU A 5 -0.040 1.126 -2.353 1.00 0.00 N ATOM 76 CA LEU A 5 -0.081 -0.189 -1.658 1.00 0.00 C ATOM 77 C LEU A 5 -1.375 -0.259 -0.852 1.00 0.00 C ATOM 78 O LEU A 5 -2.018 -1.287 -0.767 1.00 0.00 O ATOM 79 CB LEU A 5 1.115 -0.313 -0.709 1.00 0.00 C ATOM 80 CG LEU A 5 2.422 -0.411 -1.508 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.605 -0.284 -0.542 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.502 -1.761 -2.249 1.00 0.00 C ATOM 0 H LEU A 5 0.737 1.733 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.039 -0.999 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.151 0.550 -0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.999 -1.195 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 5 2.452 0.391 -2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.539 -0.352 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.557 0.678 -0.032 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.562 -1.087 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.435 -1.813 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.468 -2.576 -1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.660 -1.850 -2.936 1.00 0.00 H new ATOM 94 N LYS A 6 -1.761 0.840 -0.264 1.00 0.00 N ATOM 95 CA LYS A 6 -3.017 0.868 0.533 1.00 0.00 C ATOM 96 C LYS A 6 -4.168 0.337 -0.316 1.00 0.00 C ATOM 97 O LYS A 6 -5.061 -0.329 0.171 1.00 0.00 O ATOM 98 CB LYS A 6 -3.317 2.309 0.934 1.00 0.00 C ATOM 99 CG LYS A 6 -4.543 2.344 1.850 1.00 0.00 C ATOM 100 CD LYS A 6 -4.735 3.766 2.419 1.00 0.00 C ATOM 101 CE LYS A 6 -3.946 3.922 3.723 1.00 0.00 C ATOM 102 NZ LYS A 6 -4.622 3.148 4.800 1.00 0.00 N ATOM 0 H LYS A 6 -1.256 1.725 -0.303 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.902 0.248 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.457 2.741 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.497 2.914 0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.431 2.042 1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.419 1.631 2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.400 4.505 1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.793 3.954 2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.925 3.566 3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.883 4.974 4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.381 3.557 5.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.652 3.187 4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.306 2.158 4.767 1.00 0.00 H new ATOM 116 N ASP A 7 -4.153 0.627 -1.590 1.00 0.00 N ATOM 117 CA ASP A 7 -5.245 0.138 -2.476 1.00 0.00 C ATOM 118 C ASP A 7 -5.120 -1.372 -2.636 1.00 0.00 C ATOM 119 O ASP A 7 -6.102 -2.088 -2.604 1.00 0.00 O ATOM 120 CB ASP A 7 -5.145 0.810 -3.847 1.00 0.00 C ATOM 121 CG ASP A 7 -5.052 2.325 -3.666 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.900 2.873 -2.981 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.135 2.912 -4.216 1.00 0.00 O ATOM 0 H ASP A 7 -3.432 1.181 -2.053 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.210 0.383 -2.031 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.269 0.442 -4.381 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.016 0.558 -4.452 1.00 0.00 H new ATOM 128 N SER A 8 -3.926 -1.872 -2.789 1.00 0.00 N ATOM 129 CA SER A 8 -3.769 -3.344 -2.926 1.00 0.00 C ATOM 130 C SER A 8 -4.362 -4.020 -1.688 1.00 0.00 C ATOM 131 O SER A 8 -4.980 -5.061 -1.776 1.00 0.00 O ATOM 132 CB SER A 8 -2.287 -3.692 -3.050 1.00 0.00 C ATOM 133 OG SER A 8 -1.820 -3.310 -4.338 1.00 0.00 O ATOM 0 H SER A 8 -3.062 -1.331 -2.825 1.00 0.00 H new ATOM 0 HA SER A 8 -4.288 -3.693 -3.819 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.715 -3.179 -2.277 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.139 -4.761 -2.899 1.00 0.00 H new ATOM 0 HG SER A 8 -0.869 -3.531 -4.420 1.00 0.00 H new ATOM 139 N GLY A 9 -4.196 -3.426 -0.532 1.00 0.00 N ATOM 140 CA GLY A 9 -4.775 -4.030 0.708 1.00 0.00 C ATOM 141 C GLY A 9 -3.847 -5.112 1.264 1.00 0.00 C ATOM 142 O GLY A 9 -4.154 -5.756 2.247 1.00 0.00 O ATOM 0 H GLY A 9 -3.687 -2.553 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.929 -3.255 1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.752 -4.460 0.488 1.00 0.00 H new ATOM 146 N LEU A 10 -2.713 -5.321 0.649 1.00 0.00 N ATOM 147 CA LEU A 10 -1.766 -6.363 1.150 1.00 0.00 C ATOM 148 C LEU A 10 -0.762 -5.712 2.108 1.00 0.00 C ATOM 149 O LEU A 10 0.216 -6.315 2.501 1.00 0.00 O ATOM 150 CB LEU A 10 -1.015 -6.980 -0.035 1.00 0.00 C ATOM 151 CG LEU A 10 -2.000 -7.357 -1.150 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.223 -7.790 -2.394 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.891 -8.512 -0.682 1.00 0.00 C ATOM 0 H LEU A 10 -2.400 -4.815 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.320 -7.142 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.278 -6.273 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.469 -7.865 0.292 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.620 -6.493 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.923 -8.058 -3.185 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.590 -6.969 -2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.601 -8.652 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.589 -8.777 -1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.271 -9.375 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.448 -8.206 0.204 1.00 0.00 H new ATOM 165 N PHE A 11 -1.002 -4.482 2.481 1.00 0.00 N ATOM 166 CA PHE A 11 -0.075 -3.762 3.412 1.00 0.00 C ATOM 167 C PHE A 11 -0.889 -3.096 4.527 1.00 0.00 C ATOM 168 O PHE A 11 -1.198 -3.773 5.494 1.00 0.00 O ATOM 169 CB PHE A 11 0.688 -2.687 2.626 1.00 0.00 C ATOM 170 CG PHE A 11 1.823 -3.317 1.854 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.561 -3.970 0.645 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.134 -3.242 2.340 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.608 -4.550 -0.080 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.183 -3.824 1.615 1.00 0.00 C ATOM 175 CZ PHE A 11 3.919 -4.477 0.405 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.188 -1.921 4.393 1.00 0.00 O ATOM 0 H PHE A 11 -1.809 -3.937 2.178 1.00 0.00 H new ATOM 0 HA PHE A 11 0.630 -4.469 3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.011 -2.177 1.941 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.077 -1.933 3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.550 -4.027 0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.337 -2.736 3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.405 -5.054 -1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.194 -3.769 1.990 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.727 -4.925 -0.154 1.00 0.00 H new