USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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 1 SER N :NH3+ 159:sc= 0.285 (180deg=0.0656) USER MOD Single : A 1 SER OG : rot 180:sc= 0.103 USER MOD Single : A 2 ASN : amide:sc=-0.00758 X(o=-0.0076,f=0) USER MOD Single : A 3 ASN : amide:sc= 1.12 K(o=1.1,f=-0.23) USER MOD Single : A 9 SER OG : rot -89:sc= 0.986 USER MOD Single : A 10 SER OG : rot 6:sc= 0.829 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.152 -6.562 4.854 1.00 0.00 N ATOM 2 CA SER A 1 -5.022 -5.665 5.232 1.00 0.00 C ATOM 3 C SER A 1 -5.374 -4.208 4.912 1.00 0.00 C ATOM 4 O SER A 1 -6.528 -3.827 4.911 1.00 0.00 O ATOM 5 CB SER A 1 -3.843 -6.137 4.381 1.00 0.00 C ATOM 6 OG SER A 1 -3.773 -7.557 4.425 1.00 0.00 O ATOM 0 H1 SER A 1 -5.799 -7.533 4.734 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.873 -6.546 5.603 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.573 -6.233 3.961 1.00 0.00 H new ATOM 0 HA SER A 1 -4.796 -5.707 6.297 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.963 -5.799 3.352 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.914 -5.704 4.752 1.00 0.00 H new ATOM 0 HG SER A 1 -3.019 -7.864 3.879 1.00 0.00 H new ATOM 14 N ASN A 2 -4.388 -3.390 4.647 1.00 0.00 N ATOM 15 CA ASN A 2 -4.660 -1.973 4.338 1.00 0.00 C ATOM 16 C ASN A 2 -4.632 -1.740 2.817 1.00 0.00 C ATOM 17 O ASN A 2 -5.117 -2.556 2.057 1.00 0.00 O ATOM 18 CB ASN A 2 -3.559 -1.191 5.062 1.00 0.00 C ATOM 19 CG ASN A 2 -3.708 -1.385 6.572 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.437 -0.660 7.221 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.043 -2.340 7.163 1.00 0.00 N ATOM 0 H ASN A 2 -3.403 -3.654 4.634 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.649 -1.653 4.667 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.578 -1.535 4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.625 -0.132 4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.135 -2.478 8.169 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.431 -2.948 6.618 1.00 0.00 H new ATOM 28 N ASN A 3 -4.073 -0.639 2.362 1.00 0.00 N ATOM 29 CA ASN A 3 -4.025 -0.359 0.891 1.00 0.00 C ATOM 30 C ASN A 3 -3.491 1.056 0.664 1.00 0.00 C ATOM 31 O ASN A 3 -4.222 1.961 0.309 1.00 0.00 O ATOM 32 CB ASN A 3 -5.472 -0.468 0.384 1.00 0.00 C ATOM 33 CG ASN A 3 -5.530 -1.444 -0.793 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.777 -1.047 -1.915 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.314 -2.714 -0.584 1.00 0.00 N ATOM 0 H ASN A 3 -3.648 0.078 2.950 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.373 -1.056 0.365 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.125 -0.811 1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.835 0.512 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.352 -3.373 -1.362 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.107 -3.048 0.357 1.00 0.00 H new ATOM 42 N PHE A 4 -2.224 1.255 0.878 1.00 0.00 N ATOM 43 CA PHE A 4 -1.629 2.608 0.695 1.00 0.00 C ATOM 44 C PHE A 4 -0.190 2.468 0.210 1.00 0.00 C ATOM 45 O PHE A 4 0.076 2.340 -0.968 1.00 0.00 O ATOM 46 CB PHE A 4 -1.692 3.256 2.087 1.00 0.00 C ATOM 47 CG PHE A 4 -3.110 3.236 2.605 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.075 4.066 2.027 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.458 2.387 3.664 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.390 4.051 2.508 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.773 2.371 4.144 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.739 3.204 3.566 1.00 0.00 C ATOM 0 H PHE A 4 -1.567 0.533 1.175 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.154 3.211 -0.046 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.038 2.721 2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.330 4.283 2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.806 4.719 1.210 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.712 1.745 4.110 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.135 4.693 2.062 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.042 1.716 4.960 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.753 3.193 3.937 1.00 0.00 H new ATOM 62 N GLY A 5 0.725 2.489 1.119 1.00 0.00 N ATOM 63 CA GLY A 5 2.166 2.345 0.769 1.00 0.00 C ATOM 64 C GLY A 5 2.854 1.423 1.792 1.00 0.00 C ATOM 65 O GLY A 5 4.031 1.138 1.683 1.00 0.00 O ATOM 0 H GLY A 5 0.539 2.602 2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.268 1.932 -0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.649 3.322 0.762 1.00 0.00 H new ATOM 69 N ALA A 6 2.136 0.975 2.798 1.00 0.00 N ATOM 70 CA ALA A 6 2.743 0.109 3.835 1.00 0.00 C ATOM 71 C ALA A 6 2.495 -1.366 3.585 1.00 0.00 C ATOM 72 O ALA A 6 3.242 -2.226 4.012 1.00 0.00 O ATOM 73 CB ALA A 6 2.045 0.521 5.113 1.00 0.00 C ATOM 0 H ALA A 6 1.147 1.180 2.937 1.00 0.00 H new ATOM 0 HA ALA A 6 3.826 0.230 3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.430 -0.069 5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.229 1.578 5.303 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.973 0.351 5.013 1.00 0.00 H new ATOM 79 N ILE A 7 1.436 -1.649 2.929 1.00 0.00 N ATOM 80 CA ILE A 7 1.063 -3.046 2.651 1.00 0.00 C ATOM 81 C ILE A 7 1.815 -3.548 1.409 1.00 0.00 C ATOM 82 O ILE A 7 1.873 -4.728 1.129 1.00 0.00 O ATOM 83 CB ILE A 7 -0.461 -3.006 2.520 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.857 -3.377 1.132 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.013 -1.635 2.868 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.644 -4.878 1.017 1.00 0.00 C ATOM 0 H ILE A 7 0.788 -0.954 2.559 1.00 0.00 H new ATOM 0 HA ILE A 7 1.342 -3.759 3.427 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.880 -3.724 3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.898 -3.116 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.254 -2.841 0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.098 -1.643 2.764 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.749 -1.386 3.896 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.589 -0.890 2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.919 -5.209 0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.405 -5.112 1.201 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.265 -5.391 1.752 1.00 0.00 H new ATOM 98 N LEU A 8 2.423 -2.653 0.691 1.00 0.00 N ATOM 99 CA LEU A 8 3.204 -3.055 -0.521 1.00 0.00 C ATOM 100 C LEU A 8 4.630 -3.469 -0.140 1.00 0.00 C ATOM 101 O LEU A 8 5.444 -3.767 -0.993 1.00 0.00 O ATOM 102 CB LEU A 8 3.239 -1.808 -1.416 1.00 0.00 C ATOM 103 CG LEU A 8 1.820 -1.275 -1.670 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.815 -2.423 -1.722 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.426 -0.320 -0.548 1.00 0.00 C ATOM 0 H LEU A 8 2.417 -1.652 0.887 1.00 0.00 H new ATOM 0 HA LEU A 8 2.749 -3.910 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.844 -1.034 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.716 -2.050 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 8 1.813 -0.753 -2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.183 -2.025 -1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.084 -3.106 -2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.825 -2.959 -0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.420 0.058 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.450 -0.849 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.127 0.514 -0.518 1.00 0.00 H new ATOM 117 N SER A 9 4.943 -3.496 1.129 1.00 0.00 N ATOM 118 CA SER A 9 6.318 -3.897 1.547 1.00 0.00 C ATOM 119 C SER A 9 6.380 -5.410 1.779 1.00 0.00 C ATOM 120 O SER A 9 7.219 -6.097 1.229 1.00 0.00 O ATOM 121 CB SER A 9 6.576 -3.139 2.849 1.00 0.00 C ATOM 122 OG SER A 9 5.630 -3.548 3.828 1.00 0.00 O ATOM 0 H SER A 9 4.308 -3.259 1.891 1.00 0.00 H new ATOM 0 HA SER A 9 7.065 -3.663 0.789 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.589 -3.334 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.499 -2.065 2.679 1.00 0.00 H new ATOM 0 HG SER A 9 4.833 -2.981 3.770 1.00 0.00 H new ATOM 128 N SER A 10 5.491 -5.935 2.581 1.00 0.00 N ATOM 129 CA SER A 10 5.487 -7.389 2.841 1.00 0.00 C ATOM 130 C SER A 10 4.081 -7.860 3.223 1.00 0.00 C ATOM 131 O SER A 10 3.905 -9.055 3.390 1.00 0.00 O ATOM 132 CB SER A 10 6.463 -7.599 3.997 1.00 0.00 C ATOM 133 OG SER A 10 6.265 -8.894 4.549 1.00 0.00 O ATOM 134 OXT SER A 10 3.207 -7.017 3.342 1.00 0.00 O ATOM 0 H SER A 10 4.765 -5.408 3.067 1.00 0.00 H new ATOM 0 HA SER A 10 5.780 -7.961 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.489 -7.494 3.645 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.309 -6.838 4.762 1.00 0.00 H new ATOM 0 HG SER A 10 5.611 -9.384 4.008 1.00 0.00 H new TER 140 SER A 10