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+ -147:sc= 0.177 (180deg=0.0234) USER MOD Single : A 1 SER OG : rot 180:sc= 0.092 USER MOD Single : A 2 ASN : amide:sc= -0.5 K(o=-0.5,f=-3.3!) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0184 F(o=-1.5,f=-0.018) USER MOD Single : A 9 SER OG : rot 36:sc= 0.0282 USER MOD Single : A 10 SER OG : rot 37:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.796 -1.176 7.809 1.00 0.00 N ATOM 2 CA SER A 1 -7.643 -1.922 7.226 1.00 0.00 C ATOM 3 C SER A 1 -6.686 -0.949 6.531 1.00 0.00 C ATOM 4 O SER A 1 -6.690 0.236 6.802 1.00 0.00 O ATOM 5 CB SER A 1 -8.266 -2.881 6.212 1.00 0.00 C ATOM 6 OG SER A 1 -9.065 -2.144 5.296 1.00 0.00 O ATOM 0 H1 SER A 1 -9.109 -1.648 8.681 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.504 -0.202 8.028 1.00 0.00 H new ATOM 0 H3 SER A 1 -9.579 -1.158 7.125 1.00 0.00 H new ATOM 0 HA SER A 1 -7.064 -2.451 7.983 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.484 -3.421 5.678 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.874 -3.626 6.725 1.00 0.00 H new ATOM 0 HG SER A 1 -9.464 -2.757 4.644 1.00 0.00 H new ATOM 14 N ASN A 2 -5.869 -1.437 5.636 1.00 0.00 N ATOM 15 CA ASN A 2 -4.928 -0.549 4.929 1.00 0.00 C ATOM 16 C ASN A 2 -4.838 -0.923 3.448 1.00 0.00 C ATOM 17 O ASN A 2 -5.318 -1.956 3.024 1.00 0.00 O ATOM 18 CB ASN A 2 -3.573 -0.729 5.619 1.00 0.00 C ATOM 19 CG ASN A 2 -3.245 -2.221 5.750 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.721 -3.030 4.979 1.00 0.00 O ATOM 21 ND2 ASN A 2 -2.447 -2.619 6.702 1.00 0.00 N ATOM 0 H ASN A 2 -5.820 -2.420 5.369 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.257 0.489 4.970 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.794 -0.226 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.593 -0.265 6.605 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.223 -3.609 6.799 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.047 -1.940 7.350 1.00 0.00 H new ATOM 28 N ASN A 3 -4.219 -0.079 2.664 1.00 0.00 N ATOM 29 CA ASN A 3 -4.070 -0.332 1.214 1.00 0.00 C ATOM 30 C ASN A 3 -3.342 0.856 0.583 1.00 0.00 C ATOM 31 O ASN A 3 -3.879 1.553 -0.256 1.00 0.00 O ATOM 32 CB ASN A 3 -5.492 -0.443 0.652 1.00 0.00 C ATOM 33 CG ASN A 3 -5.469 -1.294 -0.617 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.343 -1.461 -1.254 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.486 -1.815 -1.031 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.803 0.795 2.984 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.499 -1.237 1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.154 -0.892 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.887 0.549 0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.366 -1.684 -0.532 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.460 -2.384 -1.877 1.00 0.00 H new ATOM 42 N PHE A 4 -2.127 1.099 0.994 1.00 0.00 N ATOM 43 CA PHE A 4 -1.360 2.245 0.445 1.00 0.00 C ATOM 44 C PHE A 4 0.096 1.804 0.241 1.00 0.00 C ATOM 45 O PHE A 4 0.361 0.860 -0.478 1.00 0.00 O ATOM 46 CB PHE A 4 -1.469 3.349 1.516 1.00 0.00 C ATOM 47 CG PHE A 4 -2.818 3.298 2.203 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.982 3.617 1.493 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.901 2.933 3.555 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.227 3.573 2.133 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.147 2.889 4.192 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.309 3.209 3.482 1.00 0.00 C ATOM 0 H PHE A 4 -1.632 0.545 1.693 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.733 2.599 -0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.675 3.227 2.253 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.327 4.326 1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.920 3.897 0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.004 2.686 4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.124 3.820 1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.211 2.608 5.233 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.269 3.175 3.975 1.00 0.00 H new ATOM 62 N GLY A 5 1.039 2.455 0.866 1.00 0.00 N ATOM 63 CA GLY A 5 2.455 2.040 0.697 1.00 0.00 C ATOM 64 C GLY A 5 2.898 1.202 1.900 1.00 0.00 C ATOM 65 O GLY A 5 4.024 0.750 1.968 1.00 0.00 O ATOM 0 H GLY A 5 0.888 3.253 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.567 1.463 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.092 2.919 0.600 1.00 0.00 H new ATOM 69 N ALA A 6 2.026 0.991 2.854 1.00 0.00 N ATOM 70 CA ALA A 6 2.401 0.190 4.039 1.00 0.00 C ATOM 71 C ALA A 6 2.235 -1.292 3.750 1.00 0.00 C ATOM 72 O ALA A 6 2.950 -2.135 4.255 1.00 0.00 O ATOM 73 CB ALA A 6 1.444 0.635 5.140 1.00 0.00 C ATOM 0 H ALA A 6 1.069 1.344 2.855 1.00 0.00 H new ATOM 0 HA ALA A 6 3.443 0.340 4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.660 0.083 6.055 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.569 1.702 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.417 0.438 4.831 1.00 0.00 H new ATOM 79 N ILE A 7 1.292 -1.590 2.933 1.00 0.00 N ATOM 80 CA ILE A 7 1.007 -2.978 2.547 1.00 0.00 C ATOM 81 C ILE A 7 1.776 -3.322 1.265 1.00 0.00 C ATOM 82 O ILE A 7 1.908 -4.468 0.883 1.00 0.00 O ATOM 83 CB ILE A 7 -0.512 -3.010 2.397 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.875 -3.322 0.979 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.129 -1.692 2.814 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.586 -4.801 0.778 1.00 0.00 C ATOM 0 H ILE A 7 0.680 -0.900 2.497 1.00 0.00 H new ATOM 0 HA ILE A 7 1.329 -3.730 3.268 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.905 -3.789 3.051 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.926 -3.102 0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.292 -2.715 0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.211 -1.744 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.886 -1.491 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.734 -0.891 2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.834 -5.084 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.471 -4.993 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.188 -5.387 1.473 1.00 0.00 H new ATOM 98 N LEU A 8 2.309 -2.328 0.622 1.00 0.00 N ATOM 99 CA LEU A 8 3.089 -2.561 -0.621 1.00 0.00 C ATOM 100 C LEU A 8 4.574 -2.766 -0.267 1.00 0.00 C ATOM 101 O LEU A 8 5.376 -3.165 -1.086 1.00 0.00 O ATOM 102 CB LEU A 8 2.754 -1.318 -1.484 1.00 0.00 C ATOM 103 CG LEU A 8 4.000 -0.579 -1.931 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.795 -0.182 -0.692 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.814 -1.496 -2.851 1.00 0.00 C ATOM 0 H LEU A 8 2.237 -1.351 0.907 1.00 0.00 H new ATOM 0 HA LEU A 8 2.845 -3.465 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.184 -1.629 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.118 -0.642 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 8 3.748 0.324 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.696 0.352 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.185 0.464 -0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.072 -1.077 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.714 -0.976 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.095 -2.399 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.213 -1.766 -3.719 1.00 0.00 H new ATOM 117 N SER A 9 4.928 -2.539 0.967 1.00 0.00 N ATOM 118 CA SER A 9 6.342 -2.746 1.402 1.00 0.00 C ATOM 119 C SER A 9 6.383 -3.187 2.867 1.00 0.00 C ATOM 120 O SER A 9 6.722 -4.313 3.176 1.00 0.00 O ATOM 121 CB SER A 9 7.020 -1.386 1.239 1.00 0.00 C ATOM 122 OG SER A 9 7.737 -1.363 0.012 1.00 0.00 O ATOM 0 H SER A 9 4.296 -2.217 1.700 1.00 0.00 H new ATOM 0 HA SER A 9 6.840 -3.520 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.274 -0.591 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.697 -1.202 2.073 1.00 0.00 H new ATOM 0 HG SER A 9 7.244 -1.872 -0.665 1.00 0.00 H new ATOM 128 N SER A 10 6.034 -2.310 3.771 1.00 0.00 N ATOM 129 CA SER A 10 6.043 -2.669 5.204 1.00 0.00 C ATOM 130 C SER A 10 5.060 -1.788 5.979 1.00 0.00 C ATOM 131 O SER A 10 4.977 -0.611 5.669 1.00 0.00 O ATOM 132 CB SER A 10 7.477 -2.432 5.670 1.00 0.00 C ATOM 133 OG SER A 10 8.191 -3.661 5.636 1.00 0.00 O ATOM 134 OXT SER A 10 4.408 -2.306 6.870 1.00 0.00 O ATOM 0 H SER A 10 5.742 -1.354 3.568 1.00 0.00 H new ATOM 0 HA SER A 10 5.734 -3.701 5.372 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.964 -1.698 5.028 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.480 -2.024 6.681 1.00 0.00 H new ATOM 0 HG SER A 10 7.899 -4.188 4.863 1.00 0.00 H new TER 140 SER A 10