USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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 5 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.788 K(o=-0.79,f=-4.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.00454 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 4 1.371 1.763 2.361 1.00 0.00 N ATOM 68 CA LEU A 4 -0.101 1.917 2.191 1.00 0.00 C ATOM 69 C LEU A 4 -0.575 1.412 0.830 1.00 0.00 C ATOM 70 O LEU A 4 -1.678 0.834 0.754 1.00 0.00 O ATOM 71 CB LEU A 4 -0.561 3.377 2.433 1.00 0.00 C ATOM 72 CG LEU A 4 -2.088 3.602 2.623 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.557 3.242 4.039 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.455 5.042 2.300 1.00 0.00 C ATOM 0 HA LEU A 4 -0.568 1.294 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.048 3.754 3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.229 3.983 1.590 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.600 2.934 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.630 3.416 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.343 2.192 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.031 3.862 4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.527 5.184 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.912 5.714 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.190 5.262 1.266 1.00 0.00 H new ATOM 86 N HIS A 5 0.289 1.623 -0.231 1.00 0.00 N ATOM 87 CA HIS A 5 0.015 1.187 -1.618 1.00 0.00 C ATOM 88 C HIS A 5 -0.176 -0.341 -1.645 1.00 0.00 C ATOM 89 O HIS A 5 -1.073 -0.843 -2.344 1.00 0.00 O ATOM 90 CB HIS A 5 1.155 1.643 -2.545 1.00 0.00 C ATOM 91 CG HIS A 5 0.825 1.585 -4.011 1.00 0.00 C ATOM 92 ND1 HIS A 5 -0.242 2.260 -4.566 1.00 0.00 N ATOM 93 CD2 HIS A 5 1.429 0.934 -5.035 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.282 2.025 -5.866 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.721 1.225 -6.176 1.00 0.00 N ATOM 0 H HIS A 5 1.185 2.100 -0.127 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.904 1.646 -1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.429 2.666 -2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.030 1.021 -2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.304 0.304 -4.967 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.012 2.420 -6.557 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.936 0.879 -7.111 1.00 0.00 H new ATOM 104 N GLN A 6 0.697 -1.043 -0.843 1.00 0.00 N ATOM 105 CA GLN A 6 0.692 -2.521 -0.695 1.00 0.00 C ATOM 106 C GLN A 6 -0.580 -3.042 0.005 1.00 0.00 C ATOM 107 O GLN A 6 -1.246 -3.936 -0.538 1.00 0.00 O ATOM 108 CB GLN A 6 1.934 -3.017 0.072 1.00 0.00 C ATOM 109 CG GLN A 6 3.190 -3.185 -0.782 1.00 0.00 C ATOM 110 CD GLN A 6 4.294 -3.932 -0.054 1.00 0.00 C ATOM 111 OE1 GLN A 6 4.709 -3.538 1.034 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.787 -5.010 -0.658 1.00 0.00 N ATOM 0 H GLN A 6 1.419 -0.587 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 6 0.711 -2.920 -1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.151 -2.315 0.877 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.698 -3.974 0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.935 -3.721 -1.696 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.556 -2.203 -1.081 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.415 -5.304 -1.561 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.537 -5.543 -0.218 1.00 0.00 H new ATOM 141 N LEU A 8 -3.392 -1.672 0.354 1.00 0.00 N ATOM 142 CA LEU A 8 -4.540 -1.307 -0.522 1.00 0.00 C ATOM 143 C LEU A 8 -4.865 -2.387 -1.572 1.00 0.00 C ATOM 144 O LEU A 8 -6.052 -2.547 -1.916 1.00 0.00 O ATOM 145 CB LEU A 8 -4.293 0.053 -1.217 1.00 0.00 C ATOM 146 CG LEU A 8 -5.532 0.740 -1.849 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.367 1.486 -0.806 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.107 1.690 -2.958 1.00 0.00 C ATOM 0 HA LEU A 8 -5.408 -1.226 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.859 0.736 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.548 -0.093 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.158 -0.046 -2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.224 1.952 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.716 0.783 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.756 2.255 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.989 2.163 -3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.448 2.456 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.579 1.133 -3.732 1.00 0.00 H new ATOM 160 N GLN A 9 -3.788 -3.082 -2.096 1.00 0.00 N ATOM 161 CA GLN A 9 -3.909 -4.124 -3.157 1.00 0.00 C ATOM 162 C GLN A 9 -4.325 -5.512 -2.637 1.00 0.00 C ATOM 163 O GLN A 9 -5.225 -6.129 -3.243 1.00 0.00 O ATOM 164 CB GLN A 9 -2.597 -4.246 -3.957 1.00 0.00 C ATOM 165 CG GLN A 9 -2.344 -3.105 -4.949 1.00 0.00 C ATOM 166 CD GLN A 9 -3.310 -3.088 -6.132 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.526 -3.075 -5.951 1.00 0.00 O ATOM 168 NE2 GLN A 9 -2.767 -3.071 -7.348 1.00 0.00 N ATOM 0 H GLN A 9 -2.828 -2.927 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.716 -3.780 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.763 -4.292 -3.257 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.607 -5.189 -4.503 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.416 -2.154 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.324 -3.184 -5.326 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.753 -3.083 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.366 -3.046 -8.174 1.00 0.00 H new ATOM 177 N ASP A 10 -3.626 -6.005 -1.550 1.00 0.00 N ATOM 178 CA ASP A 10 -3.854 -7.350 -0.950 1.00 0.00 C ATOM 179 C ASP A 10 -5.225 -7.503 -0.254 1.00 0.00 C ATOM 180 O ASP A 10 -5.556 -8.644 0.131 1.00 0.00 O ATOM 181 CB ASP A 10 -2.710 -7.702 0.027 1.00 0.00 C ATOM 182 CG ASP A 10 -2.758 -9.146 0.504 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.692 -10.054 -0.350 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.862 -9.364 1.728 1.00 0.00 O ATOM 0 H ASP A 10 -2.895 -5.473 -1.078 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.861 -8.054 -1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.753 -7.518 -0.462 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.760 -7.038 0.890 1.00 0.00 H new ATOM 189 N SER A 11 -6.006 -6.361 -0.100 1.00 0.00 N ATOM 190 CA SER A 11 -7.348 -6.361 0.556 1.00 0.00 C ATOM 191 C SER A 11 -8.477 -6.804 -0.430 1.00 0.00 C ATOM 192 O SER A 11 -8.732 -8.002 -0.539 1.00 0.00 O ATOM 193 CB SER A 11 -7.619 -5.005 1.257 1.00 0.00 C ATOM 194 OG SER A 11 -7.319 -3.917 0.401 1.00 0.00 O ATOM 0 H SER A 11 -5.713 -5.440 -0.427 1.00 0.00 H new ATOM 0 HA SER A 11 -7.350 -7.115 1.344 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.664 -4.953 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.018 -4.935 2.163 1.00 0.00 H new ATOM 0 HG SER A 11 -7.500 -3.074 0.867 1.00 0.00 H new