USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 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 : amide:sc= -0.153 K(o=-0.15,f=-2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -71:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 3 -0.224 5.128 -0.521 1.00 0.00 N ATOM 47 CA GLU A 3 -1.664 5.106 -0.893 1.00 0.00 C ATOM 48 C GLU A 3 -1.836 4.081 -2.014 1.00 0.00 C ATOM 49 O GLU A 3 -2.876 3.464 -2.156 1.00 0.00 O ATOM 50 CB GLU A 3 -2.105 6.496 -1.364 1.00 0.00 C ATOM 51 CG GLU A 3 -3.630 6.598 -1.330 1.00 0.00 C ATOM 52 CD GLU A 3 -4.058 7.984 -1.819 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.564 8.957 -1.274 1.00 0.00 O ATOM 54 OE2 GLU A 3 -4.867 8.047 -2.729 1.00 0.00 O ATOM 0 HA GLU A 3 -2.280 4.834 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.666 7.262 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.742 6.679 -2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.071 5.826 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.994 6.429 -0.317 1.00 0.00 H new ATOM 61 N ASN A 4 -0.806 3.861 -2.786 1.00 0.00 N ATOM 62 CA ASN A 4 -0.897 2.844 -3.866 1.00 0.00 C ATOM 63 C ASN A 4 -0.981 1.469 -3.202 1.00 0.00 C ATOM 64 O ASN A 4 -1.882 0.690 -3.460 1.00 0.00 O ATOM 65 CB ASN A 4 0.350 2.924 -4.758 1.00 0.00 C ATOM 66 CG ASN A 4 0.077 2.215 -6.084 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.506 1.148 -6.106 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.475 2.765 -7.200 1.00 0.00 N ATOM 0 H ASN A 4 0.091 4.341 -2.714 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.775 3.019 -4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.614 3.966 -4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.200 2.462 -4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.297 2.300 -8.090 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.964 3.660 -7.181 1.00 0.00 H new ATOM 75 N LEU A 5 -0.064 1.176 -2.317 1.00 0.00 N ATOM 76 CA LEU A 5 -0.116 -0.135 -1.616 1.00 0.00 C ATOM 77 C LEU A 5 -1.430 -0.212 -0.841 1.00 0.00 C ATOM 78 O LEU A 5 -2.078 -1.239 -0.785 1.00 0.00 O ATOM 79 CB LEU A 5 1.054 -0.255 -0.634 1.00 0.00 C ATOM 80 CG LEU A 5 2.392 -0.193 -1.376 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.526 -0.189 -0.347 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.541 -1.415 -2.302 1.00 0.00 C ATOM 0 H LEU A 5 0.711 1.784 -2.053 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.050 -0.944 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.002 0.548 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.980 -1.194 -0.085 1.00 0.00 H new ATOM 0 HG LEU A 5 2.432 0.713 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.485 -0.145 -0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.424 0.679 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.477 -1.099 0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.496 -1.361 -2.825 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.504 -2.328 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.729 -1.422 -3.029 1.00 0.00 H new ATOM 94 N LYS A 6 -1.830 0.879 -0.249 1.00 0.00 N ATOM 95 CA LYS A 6 -3.103 0.892 0.518 1.00 0.00 C ATOM 96 C LYS A 6 -4.222 0.351 -0.366 1.00 0.00 C ATOM 97 O LYS A 6 -5.114 -0.338 0.090 1.00 0.00 O ATOM 98 CB LYS A 6 -3.443 2.328 0.915 1.00 0.00 C ATOM 99 CG LYS A 6 -4.670 2.326 1.829 1.00 0.00 C ATOM 100 CD LYS A 6 -4.870 3.723 2.418 1.00 0.00 C ATOM 101 CE LYS A 6 -6.251 3.815 3.072 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.284 4.977 4.004 1.00 0.00 N ATOM 0 H LYS A 6 -1.326 1.766 -0.265 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.997 0.276 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.596 2.786 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.640 2.926 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.555 2.027 1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.539 1.598 2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.094 3.932 3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.777 4.475 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.020 3.926 2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.471 2.895 3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.222 5.039 4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.560 4.852 4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.093 5.852 3.475 1.00 0.00 H new ATOM 116 N ASP A 7 -4.173 0.651 -1.639 1.00 0.00 N ATOM 117 CA ASP A 7 -5.225 0.142 -2.558 1.00 0.00 C ATOM 118 C ASP A 7 -5.049 -1.361 -2.711 1.00 0.00 C ATOM 119 O ASP A 7 -6.006 -2.100 -2.831 1.00 0.00 O ATOM 120 CB ASP A 7 -5.104 0.822 -3.924 1.00 0.00 C ATOM 121 CG ASP A 7 -5.233 2.336 -3.759 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.126 2.761 -3.041 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.441 3.048 -4.353 1.00 0.00 O ATOM 0 H ASP A 7 -3.452 1.224 -2.077 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.211 0.362 -2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.145 0.577 -4.379 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.879 0.452 -4.595 1.00 0.00 H new ATOM 128 N SER A 8 -3.832 -1.833 -2.682 1.00 0.00 N ATOM 129 CA SER A 8 -3.610 -3.299 -2.795 1.00 0.00 C ATOM 130 C SER A 8 -4.204 -3.978 -1.560 1.00 0.00 C ATOM 131 O SER A 8 -4.749 -5.062 -1.636 1.00 0.00 O ATOM 132 CB SER A 8 -2.110 -3.590 -2.875 1.00 0.00 C ATOM 133 OG SER A 8 -1.521 -3.392 -1.595 1.00 0.00 O ATOM 0 H SER A 8 -2.988 -1.269 -2.585 1.00 0.00 H new ATOM 0 HA SER A 8 -4.090 -3.680 -3.696 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.944 -4.614 -3.209 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.640 -2.935 -3.609 1.00 0.00 H new ATOM 0 HG SER A 8 -1.501 -2.434 -1.389 1.00 0.00 H new ATOM 139 N GLY A 9 -4.112 -3.342 -0.422 1.00 0.00 N ATOM 140 CA GLY A 9 -4.682 -3.940 0.822 1.00 0.00 C ATOM 141 C GLY A 9 -3.759 -5.035 1.354 1.00 0.00 C ATOM 142 O GLY A 9 -3.957 -5.559 2.433 1.00 0.00 O ATOM 0 H GLY A 9 -3.666 -2.433 -0.300 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.814 -3.166 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.669 -4.355 0.615 1.00 0.00 H new ATOM 146 N LEU A 10 -2.739 -5.379 0.615 1.00 0.00 N ATOM 147 CA LEU A 10 -1.794 -6.433 1.087 1.00 0.00 C ATOM 148 C LEU A 10 -0.723 -5.779 1.959 1.00 0.00 C ATOM 149 O LEU A 10 0.325 -6.341 2.206 1.00 0.00 O ATOM 150 CB LEU A 10 -1.140 -7.106 -0.120 1.00 0.00 C ATOM 151 CG LEU A 10 -2.224 -7.634 -1.070 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.561 -8.274 -2.300 1.00 0.00 C ATOM 153 CD2 LEU A 10 -3.094 -8.675 -0.343 1.00 0.00 C ATOM 0 H LEU A 10 -2.519 -4.976 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.330 -7.185 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.500 -6.395 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.502 -7.926 0.210 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.856 -6.807 -1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.331 -8.649 -2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.957 -7.528 -2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.924 -9.099 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.861 -9.046 -1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.469 -9.505 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.568 -8.212 0.522 1.00 0.00 H new ATOM 165 N PHE A 11 -0.984 -4.586 2.419 1.00 0.00 N ATOM 166 CA PHE A 11 0.002 -3.864 3.271 1.00 0.00 C ATOM 167 C PHE A 11 -0.751 -2.975 4.263 1.00 0.00 C ATOM 168 O PHE A 11 -1.957 -2.861 4.129 1.00 0.00 O ATOM 169 CB PHE A 11 0.881 -2.988 2.381 1.00 0.00 C ATOM 170 CG PHE A 11 1.753 -3.857 1.504 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.969 -4.348 1.994 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.351 -4.163 0.196 1.00 0.00 C ATOM 173 CE1 PHE A 11 3.782 -5.147 1.180 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.167 -4.958 -0.619 1.00 0.00 C ATOM 175 CZ PHE A 11 3.380 -5.451 -0.127 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.108 -2.425 5.141 1.00 0.00 O ATOM 0 H PHE A 11 -1.848 -4.075 2.238 1.00 0.00 H new ATOM 0 HA PHE A 11 0.620 -4.580 3.812 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.258 -2.342 1.763 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.503 -2.338 2.996 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.280 -4.111 3.000 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.413 -3.786 -0.183 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.718 -5.528 1.560 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.859 -5.190 -1.628 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.007 -6.066 -0.755 1.00 0.00 H new