USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 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+ 132:sc= 0.0467 (180deg=0) USER MOD Single : A 1 SER OG : rot 170:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.819 F(o=-2.5,f=-0.82) USER MOD Single : A 9 SER OG : rot 180:sc= -0.554 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.249 -2.738 8.079 1.00 0.00 N ATOM 2 CA SER A 1 -1.379 -2.440 6.624 1.00 0.00 C ATOM 3 C SER A 1 -2.856 -2.302 6.242 1.00 0.00 C ATOM 4 O SER A 1 -3.722 -2.894 6.857 1.00 0.00 O ATOM 5 CB SER A 1 -0.751 -3.640 5.917 1.00 0.00 C ATOM 6 OG SER A 1 0.653 -3.444 5.816 1.00 0.00 O ATOM 0 H1 SER A 1 -0.595 -3.536 8.213 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.879 -1.901 8.573 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.181 -2.986 8.467 1.00 0.00 H new ATOM 0 HA SER A 1 -0.892 -1.505 6.348 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.963 -4.555 6.471 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.185 -3.760 4.925 1.00 0.00 H new ATOM 0 HG SER A 1 1.078 -4.273 5.512 1.00 0.00 H new ATOM 14 N ASN A 2 -3.148 -1.527 5.232 1.00 0.00 N ATOM 15 CA ASN A 2 -4.549 -1.347 4.809 1.00 0.00 C ATOM 16 C ASN A 2 -4.662 -1.360 3.281 1.00 0.00 C ATOM 17 O ASN A 2 -5.243 -2.258 2.703 1.00 0.00 O ATOM 18 CB ASN A 2 -4.970 0.010 5.373 1.00 0.00 C ATOM 19 CG ASN A 2 -5.622 -0.187 6.743 1.00 0.00 C ATOM 20 OD1 ASN A 2 -5.038 0.135 7.758 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.817 -0.705 6.813 1.00 0.00 N ATOM 0 H ASN A 2 -2.462 -1.010 4.682 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.188 -2.152 5.172 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.102 0.664 5.462 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.668 0.498 4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.262 -0.840 7.721 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.307 -0.975 5.960 1.00 0.00 H new ATOM 28 N ASN A 3 -4.108 -0.372 2.624 1.00 0.00 N ATOM 29 CA ASN A 3 -4.174 -0.309 1.142 1.00 0.00 C ATOM 30 C ASN A 3 -3.453 0.953 0.652 1.00 0.00 C ATOM 31 O ASN A 3 -4.042 1.820 0.038 1.00 0.00 O ATOM 32 CB ASN A 3 -5.666 -0.252 0.792 1.00 0.00 C ATOM 33 CG ASN A 3 -5.838 -0.061 -0.717 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.838 -0.321 -1.516 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.894 0.327 -1.175 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.607 0.401 3.062 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.694 -1.166 0.670 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.159 -1.171 1.110 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.144 0.568 1.328 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.676 0.530 -0.552 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.999 0.449 -2.182 1.00 0.00 H new ATOM 42 N PHE A 4 -2.183 1.057 0.931 1.00 0.00 N ATOM 43 CA PHE A 4 -1.404 2.254 0.504 1.00 0.00 C ATOM 44 C PHE A 4 0.046 1.835 0.219 1.00 0.00 C ATOM 45 O PHE A 4 0.298 0.993 -0.623 1.00 0.00 O ATOM 46 CB PHE A 4 -1.476 3.220 1.695 1.00 0.00 C ATOM 47 CG PHE A 4 -2.908 3.386 2.141 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.785 4.170 1.388 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.354 2.754 3.308 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.114 4.326 1.800 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.684 2.909 3.721 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.563 3.696 2.967 1.00 0.00 C ATOM 0 H PHE A 4 -1.646 0.356 1.442 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.792 2.716 -0.404 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.872 2.840 2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.060 4.187 1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.438 4.656 0.488 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.674 2.148 3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.792 4.932 1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.031 2.422 4.620 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.588 3.817 3.286 1.00 0.00 H new ATOM 62 N GLY A 5 1.001 2.398 0.915 1.00 0.00 N ATOM 63 CA GLY A 5 2.418 2.010 0.684 1.00 0.00 C ATOM 64 C GLY A 5 2.910 1.140 1.847 1.00 0.00 C ATOM 65 O GLY A 5 4.003 0.609 1.813 1.00 0.00 O ATOM 0 H GLY A 5 0.857 3.109 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.507 1.464 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.040 2.901 0.595 1.00 0.00 H new ATOM 69 N ALA A 6 2.115 0.991 2.877 1.00 0.00 N ATOM 70 CA ALA A 6 2.534 0.164 4.033 1.00 0.00 C ATOM 71 C ALA A 6 2.307 -1.308 3.737 1.00 0.00 C ATOM 72 O ALA A 6 3.002 -2.182 4.216 1.00 0.00 O ATOM 73 CB ALA A 6 1.645 0.613 5.184 1.00 0.00 C ATOM 0 H ALA A 6 1.190 1.412 2.960 1.00 0.00 H new ATOM 0 HA ALA A 6 3.593 0.285 4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.895 0.045 6.080 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.802 1.675 5.372 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.600 0.441 4.925 1.00 0.00 H new ATOM 79 N ILE A 7 1.336 -1.560 2.938 1.00 0.00 N ATOM 80 CA ILE A 7 0.992 -2.933 2.544 1.00 0.00 C ATOM 81 C ILE A 7 1.780 -3.305 1.283 1.00 0.00 C ATOM 82 O ILE A 7 1.891 -4.457 0.910 1.00 0.00 O ATOM 83 CB ILE A 7 -0.523 -2.892 2.358 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.864 -3.174 0.929 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.083 -1.547 2.773 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.623 -4.660 0.714 1.00 0.00 C ATOM 0 H ILE A 7 0.741 -0.843 2.524 1.00 0.00 H new ATOM 0 HA ILE A 7 1.254 -3.704 3.269 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.971 -3.656 2.993 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.902 -2.915 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.245 -2.579 0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.164 -1.543 2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.854 -1.366 3.823 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.634 -0.762 2.164 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.858 -4.921 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.422 -4.892 0.918 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.261 -5.233 1.387 1.00 0.00 H new ATOM 98 N LEU A 8 2.350 -2.326 0.647 1.00 0.00 N ATOM 99 CA LEU A 8 3.154 -2.582 -0.585 1.00 0.00 C ATOM 100 C LEU A 8 4.612 -2.897 -0.228 1.00 0.00 C ATOM 101 O LEU A 8 5.515 -2.636 -0.999 1.00 0.00 O ATOM 102 CB LEU A 8 3.075 -1.279 -1.377 1.00 0.00 C ATOM 103 CG LEU A 8 2.021 -1.418 -2.473 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.670 -1.756 -1.840 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.913 -0.100 -3.239 1.00 0.00 C ATOM 0 H LEU A 8 2.295 -1.347 0.927 1.00 0.00 H new ATOM 0 HA LEU A 8 2.778 -3.437 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.820 -0.452 -0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.045 -1.048 -1.817 1.00 0.00 H new ATOM 0 HG LEU A 8 2.308 -2.215 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.083 -1.855 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.750 -2.695 -1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.379 -0.959 -1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.161 -0.195 -4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.624 0.697 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.877 0.140 -3.688 1.00 0.00 H new ATOM 117 N SER A 9 4.851 -3.451 0.931 1.00 0.00 N ATOM 118 CA SER A 9 6.248 -3.775 1.330 1.00 0.00 C ATOM 119 C SER A 9 6.266 -5.007 2.241 1.00 0.00 C ATOM 120 O SER A 9 7.035 -5.927 2.040 1.00 0.00 O ATOM 121 CB SER A 9 6.731 -2.534 2.081 1.00 0.00 C ATOM 122 OG SER A 9 6.479 -2.686 3.472 1.00 0.00 O ATOM 0 H SER A 9 4.137 -3.693 1.618 1.00 0.00 H new ATOM 0 HA SER A 9 6.885 -4.010 0.477 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.797 -2.385 1.909 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.221 -1.648 1.704 1.00 0.00 H new ATOM 0 HG SER A 9 6.791 -1.890 3.950 1.00 0.00 H new ATOM 128 N SER A 10 5.418 -5.033 3.234 1.00 0.00 N ATOM 129 CA SER A 10 5.374 -6.192 4.147 1.00 0.00 C ATOM 130 C SER A 10 3.988 -6.312 4.787 1.00 0.00 C ATOM 131 O SER A 10 3.175 -7.051 4.257 1.00 0.00 O ATOM 132 CB SER A 10 6.441 -5.915 5.204 1.00 0.00 C ATOM 133 OG SER A 10 6.405 -6.939 6.190 1.00 0.00 O ATOM 134 OXT SER A 10 3.765 -5.662 5.795 1.00 0.00 O ATOM 0 H SER A 10 4.752 -4.291 3.447 1.00 0.00 H new ATOM 0 HA SER A 10 5.561 -7.132 3.627 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.427 -5.876 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.267 -4.943 5.666 1.00 0.00 H new ATOM 0 HG SER A 10 7.090 -6.764 6.869 1.00 0.00 H new TER 140 SER A 10