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=0.000734 K(o=0.00073,f=-0.86) USER MOD Single : A 6 GLN : amide:sc= -0.576 K(o=-0.58,f=-3.4!) USER MOD Single : A 9 GLN : amide:sc= -0.673 K(o=-0.67,f=-3.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 4 1.511 1.931 2.105 1.00 0.00 N ATOM 68 CA LEU A 4 0.068 2.262 1.978 1.00 0.00 C ATOM 69 C LEU A 4 -0.504 1.705 0.678 1.00 0.00 C ATOM 70 O LEU A 4 -1.522 0.991 0.722 1.00 0.00 O ATOM 71 CB LEU A 4 -0.197 3.809 2.051 1.00 0.00 C ATOM 72 CG LEU A 4 -1.573 4.367 2.623 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.829 3.905 1.860 1.00 0.00 C ATOM 74 CD2 LEU A 4 -1.746 4.086 4.120 1.00 0.00 C ATOM 0 HA LEU A 4 -0.435 1.795 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.601 4.244 2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.086 4.202 1.041 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.491 5.443 2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.716 4.337 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.766 4.233 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.895 2.818 1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.701 4.488 4.458 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.724 3.010 4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.936 4.560 4.675 1.00 0.00 H new ATOM 86 N HIS A 5 0.182 2.036 -0.486 1.00 0.00 N ATOM 87 CA HIS A 5 -0.212 1.575 -1.845 1.00 0.00 C ATOM 88 C HIS A 5 -0.389 0.048 -1.881 1.00 0.00 C ATOM 89 O HIS A 5 -1.198 -0.469 -2.670 1.00 0.00 O ATOM 90 CB HIS A 5 0.844 1.989 -2.871 1.00 0.00 C ATOM 91 CG HIS A 5 0.848 3.458 -3.163 1.00 0.00 C ATOM 92 ND1 HIS A 5 1.077 4.414 -2.196 1.00 0.00 N ATOM 93 CD2 HIS A 5 0.646 4.138 -4.320 1.00 0.00 C ATOM 94 CE1 HIS A 5 1.014 5.616 -2.743 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.755 5.475 -4.029 1.00 0.00 N ATOM 0 H HIS A 5 1.014 2.626 -0.486 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.165 2.043 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.828 1.696 -2.506 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.672 1.443 -3.798 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.438 3.708 -5.289 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.151 6.554 -2.225 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.652 6.237 -4.699 1.00 0.00 H new ATOM 104 N GLN A 6 0.428 -0.640 -1.010 1.00 0.00 N ATOM 105 CA GLN A 6 0.462 -2.117 -0.884 1.00 0.00 C ATOM 106 C GLN A 6 -0.789 -2.740 -0.245 1.00 0.00 C ATOM 107 O GLN A 6 -1.435 -3.569 -0.909 1.00 0.00 O ATOM 108 CB GLN A 6 1.710 -2.587 -0.117 1.00 0.00 C ATOM 109 CG GLN A 6 2.968 -2.753 -0.976 1.00 0.00 C ATOM 110 CD GLN A 6 2.893 -3.933 -1.930 1.00 0.00 C ATOM 111 OE1 GLN A 6 2.002 -4.005 -2.776 1.00 0.00 O ATOM 112 NE2 GLN A 6 3.832 -4.860 -1.802 1.00 0.00 N ATOM 0 H GLN A 6 1.078 -0.170 -0.380 1.00 0.00 H new ATOM 0 HA GLN A 6 0.494 -2.471 -1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.922 -1.872 0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.487 -3.540 0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.131 -1.841 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.832 -2.877 -0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.552 -4.761 -1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.834 -5.672 -2.419 1.00 0.00 H new ATOM 141 N LEU A 8 -3.600 -1.984 -0.020 1.00 0.00 N ATOM 142 CA LEU A 8 -4.743 -1.743 -0.944 1.00 0.00 C ATOM 143 C LEU A 8 -5.041 -2.932 -1.871 1.00 0.00 C ATOM 144 O LEU A 8 -6.229 -3.227 -2.107 1.00 0.00 O ATOM 145 CB LEU A 8 -4.497 -0.463 -1.819 1.00 0.00 C ATOM 146 CG LEU A 8 -5.699 0.488 -2.221 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.836 -0.188 -3.017 1.00 0.00 C ATOM 148 CD2 LEU A 8 -6.263 1.238 -1.011 1.00 0.00 C ATOM 0 HA LEU A 8 -5.612 -1.600 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.766 0.150 -1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.027 -0.794 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.248 1.202 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.609 0.547 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.438 -0.593 -3.947 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.265 -0.995 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.085 1.879 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.627 0.521 -0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.479 1.850 -0.564 1.00 0.00 H new ATOM 160 N GLN A 9 -3.942 -3.573 -2.420 1.00 0.00 N ATOM 161 CA GLN A 9 -4.035 -4.710 -3.376 1.00 0.00 C ATOM 162 C GLN A 9 -4.284 -6.054 -2.686 1.00 0.00 C ATOM 163 O GLN A 9 -5.060 -6.868 -3.225 1.00 0.00 O ATOM 164 CB GLN A 9 -2.768 -4.804 -4.252 1.00 0.00 C ATOM 165 CG GLN A 9 -2.614 -3.686 -5.284 1.00 0.00 C ATOM 166 CD GLN A 9 -3.630 -3.759 -6.418 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.837 -3.774 -6.183 1.00 0.00 O ATOM 168 NE2 GLN A 9 -3.139 -3.793 -7.655 1.00 0.00 N ATOM 0 H GLN A 9 -2.982 -3.305 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.899 -4.500 -4.006 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.893 -4.801 -3.602 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.775 -5.761 -4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.711 -2.723 -4.782 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.609 -3.727 -5.704 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.130 -3.779 -7.804 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.772 -3.833 -8.454 1.00 0.00 H new ATOM 177 N ASP A 10 -3.613 -6.266 -1.496 1.00 0.00 N ATOM 178 CA ASP A 10 -3.726 -7.506 -0.690 1.00 0.00 C ATOM 179 C ASP A 10 -5.131 -7.626 -0.080 1.00 0.00 C ATOM 180 O ASP A 10 -5.708 -8.730 -0.082 1.00 0.00 O ATOM 181 CB ASP A 10 -2.631 -7.542 0.401 1.00 0.00 C ATOM 182 CG ASP A 10 -2.647 -8.811 1.244 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.495 -9.907 0.669 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.815 -8.702 2.476 1.00 0.00 O ATOM 0 H ASP A 10 -2.986 -5.574 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.574 -8.365 -1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.655 -7.444 -0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.755 -6.680 1.056 1.00 0.00 H new ATOM 189 N SER A 11 -5.648 -6.461 0.441 1.00 0.00 N ATOM 190 CA SER A 11 -6.978 -6.347 1.080 1.00 0.00 C ATOM 191 C SER A 11 -8.083 -6.169 0.025 1.00 0.00 C ATOM 192 O SER A 11 -9.250 -5.956 0.361 1.00 0.00 O ATOM 193 CB SER A 11 -6.967 -5.176 2.083 1.00 0.00 C ATOM 194 OG SER A 11 -5.816 -5.235 2.910 1.00 0.00 O ATOM 0 H SER A 11 -5.137 -5.578 0.421 1.00 0.00 H new ATOM 0 HA SER A 11 -7.194 -7.269 1.620 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.985 -4.229 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.866 -5.210 2.699 1.00 0.00 H new ATOM 0 HG SER A 11 -5.826 -4.483 3.538 1.00 0.00 H new