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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN :FLIP amide:sc= -0.0561 F(o=-0.6,f=-0.056) USER MOD Single : A 3 ASN : amide:sc= -0.915! C(o=-0.92!,f=-2.3!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.353 USER MOD Single : A 10 SER OG : rot -26:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.279 -4.598 7.860 1.00 0.00 N ATOM 2 CA SER A 1 -4.734 -4.725 6.445 1.00 0.00 C ATOM 3 C SER A 1 -5.116 -3.351 5.887 1.00 0.00 C ATOM 4 O SER A 1 -6.265 -2.959 5.911 1.00 0.00 O ATOM 5 CB SER A 1 -5.957 -5.638 6.503 1.00 0.00 C ATOM 6 OG SER A 1 -6.451 -5.845 5.187 1.00 0.00 O ATOM 0 H1 SER A 1 -4.023 -5.536 8.228 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.450 -3.971 7.903 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.046 -4.198 8.437 1.00 0.00 H new ATOM 0 HA SER A 1 -3.956 -5.126 5.796 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.692 -6.592 6.958 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.730 -5.191 7.128 1.00 0.00 H new ATOM 0 HG SER A 1 -7.235 -6.432 5.220 1.00 0.00 H new ATOM 14 N ASN A 2 -4.155 -2.617 5.393 1.00 0.00 N ATOM 15 CA ASN A 2 -4.443 -1.279 4.843 1.00 0.00 C ATOM 16 C ASN A 2 -4.543 -1.342 3.311 1.00 0.00 C ATOM 17 O ASN A 2 -5.021 -2.312 2.756 1.00 0.00 O ATOM 18 CB ASN A 2 -3.264 -0.409 5.289 1.00 0.00 C ATOM 19 CG ASN A 2 -3.190 -0.384 6.818 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.650 -1.390 7.450 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -3.629 0.560 7.443 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.175 -2.898 5.351 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.393 -0.878 5.195 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.334 -0.801 4.877 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.381 0.604 4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.051 1.347 6.949 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.576 0.566 8.462 1.00 0.00 H new ATOM 28 N ASN A 3 -4.096 -0.319 2.624 1.00 0.00 N ATOM 29 CA ASN A 3 -4.158 -0.309 1.149 1.00 0.00 C ATOM 30 C ASN A 3 -3.449 0.950 0.643 1.00 0.00 C ATOM 31 O ASN A 3 -4.034 1.806 0.012 1.00 0.00 O ATOM 32 CB ASN A 3 -5.651 -0.292 0.811 1.00 0.00 C ATOM 33 CG ASN A 3 -5.828 -0.304 -0.703 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.219 -1.301 -1.278 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.554 0.772 -1.374 1.00 0.00 N ATOM 0 H ASN A 3 -3.686 0.518 3.040 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.670 -1.166 0.685 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.145 -1.157 1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.121 0.595 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.666 0.783 -2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.226 1.607 -0.888 1.00 0.00 H new ATOM 42 N PHE A 4 -2.184 1.073 0.941 1.00 0.00 N ATOM 43 CA PHE A 4 -1.410 2.270 0.510 1.00 0.00 C ATOM 44 C PHE A 4 0.040 1.849 0.229 1.00 0.00 C ATOM 45 O PHE A 4 0.289 0.994 -0.597 1.00 0.00 O ATOM 46 CB PHE A 4 -1.479 3.243 1.700 1.00 0.00 C ATOM 47 CG PHE A 4 -2.901 3.375 2.192 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.842 4.076 1.431 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.273 2.801 3.414 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.159 4.202 1.890 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.589 2.929 3.873 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.533 3.629 3.111 1.00 0.00 C ATOM 0 H PHE A 4 -1.648 0.386 1.471 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.801 2.730 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.840 2.885 2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.099 4.220 1.401 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.553 4.520 0.490 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.546 2.260 4.001 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.886 4.742 1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.877 2.488 4.816 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.549 3.727 3.465 1.00 0.00 H new ATOM 62 N GLY A 5 0.997 2.424 0.912 1.00 0.00 N ATOM 63 CA GLY A 5 2.412 2.031 0.681 1.00 0.00 C ATOM 64 C GLY A 5 2.903 1.166 1.848 1.00 0.00 C ATOM 65 O GLY A 5 4.008 0.661 1.830 1.00 0.00 O ATOM 0 H GLY A 5 0.856 3.147 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.499 1.479 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.036 2.920 0.586 1.00 0.00 H new ATOM 69 N ALA A 6 2.094 0.990 2.865 1.00 0.00 N ATOM 70 CA ALA A 6 2.517 0.165 4.022 1.00 0.00 C ATOM 71 C ALA A 6 2.302 -1.309 3.727 1.00 0.00 C ATOM 72 O ALA A 6 3.004 -2.177 4.203 1.00 0.00 O ATOM 73 CB ALA A 6 1.626 0.612 5.176 1.00 0.00 C ATOM 0 H ALA A 6 1.157 1.387 2.937 1.00 0.00 H new ATOM 0 HA ALA A 6 3.575 0.292 4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.879 0.045 6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.779 1.675 5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.582 0.436 4.918 1.00 0.00 H new ATOM 79 N ILE A 7 1.329 -1.570 2.932 1.00 0.00 N ATOM 80 CA ILE A 7 0.992 -2.946 2.541 1.00 0.00 C ATOM 81 C ILE A 7 1.770 -3.315 1.268 1.00 0.00 C ATOM 82 O ILE A 7 1.838 -4.459 0.866 1.00 0.00 O ATOM 83 CB ILE A 7 -0.524 -2.914 2.368 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.878 -3.207 0.944 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.089 -1.570 2.779 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.645 -4.695 0.741 1.00 0.00 C ATOM 0 H ILE A 7 0.727 -0.858 2.519 1.00 0.00 H new ATOM 0 HA ILE A 7 1.268 -3.714 3.264 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.961 -3.677 3.013 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.916 -2.945 0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.262 -2.621 0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.171 -1.574 2.646 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.853 -1.381 3.826 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.650 -0.787 2.161 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.889 -4.965 -0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.401 -4.930 0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.279 -5.259 1.425 1.00 0.00 H new ATOM 98 N LEU A 8 2.377 -2.344 0.654 1.00 0.00 N ATOM 99 CA LEU A 8 3.168 -2.607 -0.582 1.00 0.00 C ATOM 100 C LEU A 8 4.580 -3.058 -0.230 1.00 0.00 C ATOM 101 O LEU A 8 4.861 -4.234 -0.103 1.00 0.00 O ATOM 102 CB LEU A 8 3.176 -1.273 -1.333 1.00 0.00 C ATOM 103 CG LEU A 8 2.115 -1.306 -2.435 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.744 -1.600 -1.820 1.00 0.00 C ATOM 105 CD2 LEU A 8 2.079 0.048 -3.143 1.00 0.00 C ATOM 0 H LEU A 8 2.361 -1.370 0.955 1.00 0.00 H new ATOM 0 HA LEU A 8 2.741 -3.406 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.975 -0.453 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.160 -1.092 -1.765 1.00 0.00 H new ATOM 0 HG LEU A 8 2.361 -2.087 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.010 -1.623 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.771 -2.566 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.494 -0.821 -1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.324 0.028 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.833 0.829 -2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.055 0.255 -3.583 1.00 0.00 H new ATOM 117 N SER A 9 5.458 -2.131 -0.075 1.00 0.00 N ATOM 118 CA SER A 9 6.869 -2.466 0.269 1.00 0.00 C ATOM 119 C SER A 9 7.479 -1.357 1.130 1.00 0.00 C ATOM 120 O SER A 9 8.266 -0.556 0.664 1.00 0.00 O ATOM 121 CB SER A 9 7.591 -2.562 -1.074 1.00 0.00 C ATOM 122 OG SER A 9 6.845 -3.400 -1.948 1.00 0.00 O ATOM 0 H SER A 9 5.266 -1.134 -0.171 1.00 0.00 H new ATOM 0 HA SER A 9 6.948 -3.391 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.704 -1.570 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.594 -2.965 -0.933 1.00 0.00 H new ATOM 0 HG SER A 9 7.304 -3.463 -2.812 1.00 0.00 H new ATOM 128 N SER A 10 7.123 -1.310 2.387 1.00 0.00 N ATOM 129 CA SER A 10 7.673 -0.273 3.283 1.00 0.00 C ATOM 130 C SER A 10 7.645 -0.755 4.736 1.00 0.00 C ATOM 131 O SER A 10 7.415 -1.936 4.944 1.00 0.00 O ATOM 132 CB SER A 10 6.769 0.944 3.093 1.00 0.00 C ATOM 133 OG SER A 10 7.187 1.980 3.972 1.00 0.00 O ATOM 134 OXT SER A 10 7.855 0.063 5.615 1.00 0.00 O ATOM 0 H SER A 10 6.468 -1.956 2.827 1.00 0.00 H new ATOM 0 HA SER A 10 8.712 -0.040 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.814 1.288 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.732 0.676 3.295 1.00 0.00 H new ATOM 0 HG SER A 10 7.639 1.588 4.748 1.00 0.00 H new TER 140 SER A 10