USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -1.55 K(o=-1.6,f=-2.9!) USER MOD Single : A 3 ASN : amide:sc= -0.0662 X(o=-0.066,f=-0.097) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 43:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.520 -5.249 5.665 1.00 0.00 N ATOM 2 CA SER A 1 -5.710 -4.514 6.678 1.00 0.00 C ATOM 3 C SER A 1 -5.553 -3.048 6.268 1.00 0.00 C ATOM 4 O SER A 1 -6.041 -2.153 6.931 1.00 0.00 O ATOM 5 CB SER A 1 -4.353 -5.217 6.686 1.00 0.00 C ATOM 6 OG SER A 1 -4.483 -6.481 7.324 1.00 0.00 O ATOM 0 H1 SER A 1 -6.619 -6.243 5.955 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.462 -4.814 5.591 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.045 -5.204 4.741 1.00 0.00 H new ATOM 0 HA SER A 1 -6.177 -4.519 7.663 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.992 -5.347 5.666 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.617 -4.606 7.209 1.00 0.00 H new ATOM 0 HG SER A 1 -3.615 -6.936 7.329 1.00 0.00 H new ATOM 14 N ASN A 2 -4.881 -2.795 5.176 1.00 0.00 N ATOM 15 CA ASN A 2 -4.696 -1.407 4.717 1.00 0.00 C ATOM 16 C ASN A 2 -4.824 -1.329 3.191 1.00 0.00 C ATOM 17 O ASN A 2 -5.476 -2.147 2.573 1.00 0.00 O ATOM 18 CB ASN A 2 -3.289 -1.009 5.175 1.00 0.00 C ATOM 19 CG ASN A 2 -3.173 -1.178 6.692 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.039 -0.751 7.430 1.00 0.00 O ATOM 21 ND2 ASN A 2 -2.133 -1.789 7.190 1.00 0.00 N ATOM 0 H ASN A 2 -4.452 -3.505 4.583 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.451 -0.735 5.126 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.544 -1.626 4.673 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.085 0.025 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.047 -1.908 8.199 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.407 -2.147 6.570 1.00 0.00 H new ATOM 28 N ASN A 3 -4.205 -0.351 2.579 1.00 0.00 N ATOM 29 CA ASN A 3 -4.283 -0.211 1.095 1.00 0.00 C ATOM 30 C ASN A 3 -3.526 1.046 0.656 1.00 0.00 C ATOM 31 O ASN A 3 -4.078 1.932 0.034 1.00 0.00 O ATOM 32 CB ASN A 3 -5.776 -0.087 0.763 1.00 0.00 C ATOM 33 CG ASN A 3 -6.139 -1.079 -0.343 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.810 -0.729 -1.293 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.721 -2.313 -0.260 1.00 0.00 N ATOM 0 H ASN A 3 -3.645 0.361 3.048 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.835 -1.060 0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.374 -0.284 1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.005 0.930 0.443 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.958 -2.982 -0.993 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.157 -2.608 0.537 1.00 0.00 H new ATOM 42 N PHE A 4 -2.264 1.125 0.979 1.00 0.00 N ATOM 43 CA PHE A 4 -1.455 2.315 0.597 1.00 0.00 C ATOM 44 C PHE A 4 -0.029 1.852 0.272 1.00 0.00 C ATOM 45 O PHE A 4 0.167 0.975 -0.547 1.00 0.00 O ATOM 46 CB PHE A 4 -1.470 3.230 1.835 1.00 0.00 C ATOM 47 CG PHE A 4 -2.853 3.281 2.439 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.876 3.986 1.795 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.111 2.622 3.648 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.157 4.032 2.359 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.391 2.668 4.212 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.414 3.373 3.568 1.00 0.00 C ATOM 0 H PHE A 4 -1.755 0.408 1.496 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.843 2.837 -0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.757 2.863 2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.151 4.234 1.556 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.678 4.495 0.863 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.322 2.078 4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.947 4.576 1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.589 2.160 5.144 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.402 3.409 4.003 1.00 0.00 H new ATOM 62 N GLY A 5 0.968 2.411 0.908 1.00 0.00 N ATOM 63 CA GLY A 5 2.360 1.972 0.629 1.00 0.00 C ATOM 64 C GLY A 5 2.879 1.131 1.802 1.00 0.00 C ATOM 65 O GLY A 5 3.988 0.634 1.775 1.00 0.00 O ATOM 0 H GLY A 5 0.875 3.150 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.391 1.389 -0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.002 2.840 0.478 1.00 0.00 H new ATOM 69 N ALA A 6 2.086 0.967 2.832 1.00 0.00 N ATOM 70 CA ALA A 6 2.529 0.166 3.997 1.00 0.00 C ATOM 71 C ALA A 6 2.349 -1.315 3.719 1.00 0.00 C ATOM 72 O ALA A 6 3.073 -2.161 4.207 1.00 0.00 O ATOM 73 CB ALA A 6 1.627 0.603 5.143 1.00 0.00 C ATOM 0 H ALA A 6 1.147 1.359 2.909 1.00 0.00 H new ATOM 0 HA ALA A 6 3.584 0.321 4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.893 0.053 6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.753 1.671 5.319 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.588 0.398 4.886 1.00 0.00 H new ATOM 79 N ILE A 7 1.385 -1.611 2.927 1.00 0.00 N ATOM 80 CA ILE A 7 1.090 -3.001 2.552 1.00 0.00 C ATOM 81 C ILE A 7 1.914 -3.369 1.313 1.00 0.00 C ATOM 82 O ILE A 7 2.087 -4.524 0.975 1.00 0.00 O ATOM 83 CB ILE A 7 -0.422 -3.015 2.336 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.724 -3.321 0.902 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.043 -1.688 2.726 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.414 -4.797 0.703 1.00 0.00 C ATOM 0 H ILE A 7 0.763 -0.921 2.506 1.00 0.00 H new ATOM 0 HA ILE A 7 1.360 -3.749 3.298 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.853 -3.788 2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.768 -3.109 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.119 -2.704 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.120 -1.728 2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.844 -1.489 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.612 -0.892 2.118 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.618 -5.075 -0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.636 -4.982 0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.038 -5.393 1.369 1.00 0.00 H new ATOM 98 N LEU A 8 2.445 -2.383 0.660 1.00 0.00 N ATOM 99 CA LEU A 8 3.280 -2.637 -0.550 1.00 0.00 C ATOM 100 C LEU A 8 4.734 -2.920 -0.155 1.00 0.00 C ATOM 101 O LEU A 8 5.594 -3.075 -0.999 1.00 0.00 O ATOM 102 CB LEU A 8 3.191 -1.350 -1.366 1.00 0.00 C ATOM 103 CG LEU A 8 2.172 -1.534 -2.489 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.812 -1.894 -1.888 1.00 0.00 C ATOM 105 CD2 LEU A 8 2.054 -0.234 -3.283 1.00 0.00 C ATOM 0 H LEU A 8 2.339 -1.400 0.911 1.00 0.00 H new ATOM 0 HA LEU A 8 2.934 -3.506 -1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.897 -0.519 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.167 -1.101 -1.782 1.00 0.00 H new ATOM 0 HG LEU A 8 2.498 -2.336 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.084 -2.026 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.899 -2.821 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.483 -1.093 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.327 -0.362 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.726 0.568 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.024 0.021 -3.710 1.00 0.00 H new ATOM 117 N SER A 9 5.016 -2.991 1.121 1.00 0.00 N ATOM 118 CA SER A 9 6.415 -3.263 1.564 1.00 0.00 C ATOM 119 C SER A 9 6.409 -3.977 2.918 1.00 0.00 C ATOM 120 O SER A 9 7.237 -3.719 3.770 1.00 0.00 O ATOM 121 CB SER A 9 7.069 -1.886 1.683 1.00 0.00 C ATOM 122 OG SER A 9 8.034 -1.734 0.651 1.00 0.00 O ATOM 0 H SER A 9 4.338 -2.872 1.874 1.00 0.00 H new ATOM 0 HA SER A 9 6.952 -3.908 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.313 -1.104 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.543 -1.779 2.659 1.00 0.00 H new ATOM 0 HG SER A 9 8.454 -0.852 0.723 1.00 0.00 H new ATOM 128 N SER A 10 5.476 -4.867 3.125 1.00 0.00 N ATOM 129 CA SER A 10 5.404 -5.589 4.413 1.00 0.00 C ATOM 130 C SER A 10 6.330 -6.809 4.396 1.00 0.00 C ATOM 131 O SER A 10 5.922 -7.832 3.872 1.00 0.00 O ATOM 132 CB SER A 10 3.945 -6.025 4.544 1.00 0.00 C ATOM 133 OG SER A 10 3.573 -6.773 3.392 1.00 0.00 O ATOM 134 OXT SER A 10 7.433 -6.697 4.908 1.00 0.00 O ATOM 0 H SER A 10 4.758 -5.122 2.447 1.00 0.00 H new ATOM 0 HA SER A 10 5.720 -4.966 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.813 -6.629 5.442 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.301 -5.152 4.649 1.00 0.00 H new ATOM 0 HG SER A 10 4.293 -7.395 3.159 1.00 0.00 H new TER 140 SER A 10