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=-0.00146 X(o=-0.0015,f=-0.28) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 9 GLN : amide:sc= -0.757 K(o=-0.76,f=-3.8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 4 1.336 1.837 2.332 1.00 0.00 N ATOM 68 CA LEU A 4 -0.115 2.125 2.187 1.00 0.00 C ATOM 69 C LEU A 4 -0.671 1.650 0.839 1.00 0.00 C ATOM 70 O LEU A 4 -1.844 1.232 0.783 1.00 0.00 O ATOM 71 CB LEU A 4 -0.398 3.660 2.374 1.00 0.00 C ATOM 72 CG LEU A 4 -1.816 4.171 2.865 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.999 3.779 1.963 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.111 3.772 4.312 1.00 0.00 C ATOM 0 HA LEU A 4 -0.627 1.566 2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.341 4.038 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.198 4.141 1.417 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.729 5.256 2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.924 4.175 2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.848 4.191 0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.065 2.693 1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.094 4.146 4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.096 2.686 4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.354 4.200 4.969 1.00 0.00 H new ATOM 86 N HIS A 5 0.194 1.731 -0.238 1.00 0.00 N ATOM 87 CA HIS A 5 -0.159 1.331 -1.621 1.00 0.00 C ATOM 88 C HIS A 5 -0.393 -0.186 -1.713 1.00 0.00 C ATOM 89 O HIS A 5 -1.375 -0.610 -2.352 1.00 0.00 O ATOM 90 CB HIS A 5 0.939 1.801 -2.595 1.00 0.00 C ATOM 91 CG HIS A 5 0.534 1.815 -4.044 1.00 0.00 C ATOM 92 ND1 HIS A 5 0.267 0.670 -4.764 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.356 2.849 -4.905 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.052 0.998 -6.005 1.00 0.00 C ATOM 95 NE2 HIS A 5 -0.006 2.311 -6.114 1.00 0.00 N ATOM 0 H HIS A 5 1.149 2.077 -0.151 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.095 1.813 -1.904 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.252 2.806 -2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.808 1.152 -2.481 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.477 3.898 -4.680 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.307 0.307 -6.795 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.207 2.842 -6.961 1.00 0.00 H new ATOM 104 N GLN A 6 0.530 -0.978 -1.058 1.00 0.00 N ATOM 105 CA GLN A 6 0.474 -2.467 -1.026 1.00 0.00 C ATOM 106 C GLN A 6 -0.744 -2.967 -0.244 1.00 0.00 C ATOM 107 O GLN A 6 -1.363 -3.965 -0.633 1.00 0.00 O ATOM 108 CB GLN A 6 1.753 -3.061 -0.412 1.00 0.00 C ATOM 109 CG GLN A 6 2.970 -3.037 -1.329 1.00 0.00 C ATOM 110 CD GLN A 6 3.069 -4.262 -2.214 1.00 0.00 C ATOM 111 OE1 GLN A 6 2.167 -4.554 -2.997 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.177 -4.985 -2.092 1.00 0.00 N ATOM 0 H GLN A 6 1.323 -0.593 -0.545 1.00 0.00 H new ATOM 0 HA GLN A 6 0.388 -2.800 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.991 -2.512 0.499 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.555 -4.092 -0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.929 -2.146 -1.955 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.873 -2.959 -0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.899 -4.704 -1.429 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.306 -5.821 -2.662 1.00 0.00 H new ATOM 141 N LEU A 8 -3.494 -1.505 -0.049 1.00 0.00 N ATOM 142 CA LEU A 8 -4.602 -1.215 -0.987 1.00 0.00 C ATOM 143 C LEU A 8 -4.899 -2.418 -1.892 1.00 0.00 C ATOM 144 O LEU A 8 -6.071 -2.653 -2.237 1.00 0.00 O ATOM 145 CB LEU A 8 -4.243 0.029 -1.872 1.00 0.00 C ATOM 146 CG LEU A 8 -5.375 0.973 -2.450 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.412 0.275 -3.355 1.00 0.00 C ATOM 148 CD2 LEU A 8 -6.073 1.770 -1.343 1.00 0.00 C ATOM 0 HA LEU A 8 -5.493 -1.003 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.574 0.657 -1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.669 -0.339 -2.723 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.838 1.661 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.144 1.005 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.907 -0.166 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.919 -0.508 -2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.843 2.405 -1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.532 1.082 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.342 2.391 -0.825 1.00 0.00 H new ATOM 160 N GLN A 9 -3.793 -3.142 -2.292 1.00 0.00 N ATOM 161 CA GLN A 9 -3.846 -4.315 -3.202 1.00 0.00 C ATOM 162 C GLN A 9 -4.222 -5.638 -2.510 1.00 0.00 C ATOM 163 O GLN A 9 -5.166 -6.305 -2.976 1.00 0.00 O ATOM 164 CB GLN A 9 -2.507 -4.478 -3.950 1.00 0.00 C ATOM 165 CG GLN A 9 -2.281 -3.472 -5.086 1.00 0.00 C ATOM 166 CD GLN A 9 -3.226 -3.648 -6.275 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.446 -3.610 -6.122 1.00 0.00 O ATOM 168 NE2 GLN A 9 -2.661 -3.827 -7.468 1.00 0.00 N ATOM 0 H GLN A 9 -2.847 -2.916 -1.984 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.650 -4.101 -3.906 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.692 -4.384 -3.232 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.456 -5.486 -4.360 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.396 -2.463 -4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.253 -3.562 -5.437 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.645 -3.852 -7.552 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.245 -3.939 -8.297 1.00 0.00 H new ATOM 177 N ASP A 10 -3.429 -6.029 -1.441 1.00 0.00 N ATOM 178 CA ASP A 10 -3.602 -7.312 -0.703 1.00 0.00 C ATOM 179 C ASP A 10 -4.919 -7.414 0.110 1.00 0.00 C ATOM 180 O ASP A 10 -5.161 -8.490 0.692 1.00 0.00 O ATOM 181 CB ASP A 10 -2.362 -7.586 0.186 1.00 0.00 C ATOM 182 CG ASP A 10 -2.359 -8.976 0.795 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.985 -9.170 1.856 1.00 0.00 O ATOM 184 OD2 ASP A 10 -1.731 -9.875 0.202 1.00 0.00 O ATOM 0 H ASP A 10 -2.664 -5.457 -1.083 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.686 -8.090 -1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.459 -7.456 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.325 -6.846 0.985 1.00 0.00 H new ATOM 189 N SER A 11 -5.783 -6.311 0.114 1.00 0.00 N ATOM 190 CA SER A 11 -7.096 -6.293 0.832 1.00 0.00 C ATOM 191 C SER A 11 -8.210 -6.987 -0.038 1.00 0.00 C ATOM 192 O SER A 11 -8.133 -8.203 -0.214 1.00 0.00 O ATOM 193 CB SER A 11 -7.419 -4.851 1.300 1.00 0.00 C ATOM 194 OG SER A 11 -6.494 -4.422 2.284 1.00 0.00 O ATOM 0 H SER A 11 -5.574 -5.440 -0.375 1.00 0.00 H new ATOM 0 HA SER A 11 -7.048 -6.889 1.743 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.391 -4.172 0.448 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.431 -4.813 1.704 1.00 0.00 H new ATOM 0 HG SER A 11 -6.715 -3.509 2.564 1.00 0.00 H new