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+ -164:sc= -0.28 (180deg=-0.515) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -1.43 K(o=-1.4,f=-3.2!) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.88! C(o=-2.9!,f=-1.9!) USER MOD Single : A 9 SER OG : rot 104:sc= 1.02 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.248 -6.746 -1.069 1.00 0.00 N ATOM 2 CA SER A 1 -1.442 -5.267 -1.020 1.00 0.00 C ATOM 3 C SER A 1 -2.726 -4.925 -0.260 1.00 0.00 C ATOM 4 O SER A 1 -3.733 -5.594 -0.389 1.00 0.00 O ATOM 5 CB SER A 1 -1.554 -4.835 -2.481 1.00 0.00 C ATOM 6 OG SER A 1 -2.022 -3.494 -2.540 1.00 0.00 O ATOM 0 H1 SER A 1 -0.266 -6.959 -1.337 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.448 -7.154 -0.133 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.895 -7.158 -1.771 1.00 0.00 H new ATOM 0 HA SER A 1 -0.625 -4.761 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.584 -4.916 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.237 -5.495 -3.016 1.00 0.00 H new ATOM 0 HG SER A 1 -2.093 -3.213 -3.476 1.00 0.00 H new ATOM 14 N ASN A 2 -2.698 -3.886 0.535 1.00 0.00 N ATOM 15 CA ASN A 2 -3.896 -3.497 1.300 1.00 0.00 C ATOM 16 C ASN A 2 -4.574 -2.287 0.654 1.00 0.00 C ATOM 17 O ASN A 2 -5.573 -2.418 -0.026 1.00 0.00 O ATOM 18 CB ASN A 2 -3.387 -3.148 2.697 1.00 0.00 C ATOM 19 CG ASN A 2 -3.395 -4.403 3.571 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.954 -5.454 3.147 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.881 -4.341 4.779 1.00 0.00 N ATOM 0 H ASN A 2 -1.882 -3.291 0.681 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.638 -4.295 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.378 -2.740 2.637 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.016 -2.377 3.143 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.891 -5.174 5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.251 -3.460 5.135 1.00 0.00 H new ATOM 28 N ASN A 3 -4.034 -1.109 0.853 1.00 0.00 N ATOM 29 CA ASN A 3 -4.639 0.105 0.248 1.00 0.00 C ATOM 30 C ASN A 3 -3.782 1.331 0.559 1.00 0.00 C ATOM 31 O ASN A 3 -4.267 2.444 0.621 1.00 0.00 O ATOM 32 CB ASN A 3 -6.023 0.239 0.890 1.00 0.00 C ATOM 33 CG ASN A 3 -7.094 -0.200 -0.108 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.943 0.086 -1.371 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -8.078 -0.807 0.264 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.197 -0.942 1.412 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.707 0.029 -0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.078 -0.372 1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.196 1.271 1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.196 -1.031 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.786 -1.093 -0.412 1.00 0.00 H new ATOM 42 N PHE A 4 -2.510 1.129 0.759 1.00 0.00 N ATOM 43 CA PHE A 4 -1.601 2.257 1.072 1.00 0.00 C ATOM 44 C PHE A 4 -0.218 1.922 0.522 1.00 0.00 C ATOM 45 O PHE A 4 -0.084 1.183 -0.433 1.00 0.00 O ATOM 46 CB PHE A 4 -1.549 2.323 2.605 1.00 0.00 C ATOM 47 CG PHE A 4 -2.914 2.067 3.204 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.800 3.129 3.402 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.287 0.765 3.564 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.062 2.894 3.959 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.549 0.529 4.122 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.437 1.594 4.319 1.00 0.00 C ATOM 0 H PHE A 4 -2.059 0.215 0.717 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.931 3.203 0.642 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.839 1.586 2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.188 3.302 2.919 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.511 4.132 3.125 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.602 -0.055 3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.747 3.715 4.111 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.838 -0.474 4.400 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.411 1.412 4.749 1.00 0.00 H new ATOM 62 N GLY A 5 0.810 2.424 1.138 1.00 0.00 N ATOM 63 CA GLY A 5 2.181 2.098 0.675 1.00 0.00 C ATOM 64 C GLY A 5 2.924 1.427 1.828 1.00 0.00 C ATOM 65 O GLY A 5 4.139 1.391 1.860 1.00 0.00 O ATOM 0 H GLY A 5 0.760 3.047 1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.143 1.436 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.702 3.003 0.362 1.00 0.00 H new ATOM 69 N ALA A 6 2.200 0.908 2.791 1.00 0.00 N ATOM 70 CA ALA A 6 2.856 0.264 3.947 1.00 0.00 C ATOM 71 C ALA A 6 2.995 -1.232 3.749 1.00 0.00 C ATOM 72 O ALA A 6 4.002 -1.836 4.060 1.00 0.00 O ATOM 73 CB ALA A 6 1.956 0.571 5.142 1.00 0.00 C ATOM 0 H ALA A 6 1.180 0.908 2.816 1.00 0.00 H new ATOM 0 HA ALA A 6 3.869 0.641 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.380 0.123 6.041 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.882 1.650 5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.963 0.159 4.965 1.00 0.00 H new ATOM 79 N ILE A 7 1.969 -1.817 3.257 1.00 0.00 N ATOM 80 CA ILE A 7 1.943 -3.266 3.033 1.00 0.00 C ATOM 81 C ILE A 7 2.385 -3.595 1.605 1.00 0.00 C ATOM 82 O ILE A 7 2.781 -4.703 1.297 1.00 0.00 O ATOM 83 CB ILE A 7 0.504 -3.660 3.354 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.153 -4.203 2.125 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.285 -2.478 3.889 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.455 -5.576 1.875 1.00 0.00 C ATOM 0 H ILE A 7 1.112 -1.334 2.989 1.00 0.00 H new ATOM 0 HA ILE A 7 2.638 -3.829 3.656 1.00 0.00 H new ATOM 0 HB ILE A 7 0.522 -4.427 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.232 -4.277 2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.015 -3.544 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.306 -2.791 4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.185 -2.109 4.801 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.301 -1.684 3.143 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.006 -6.016 0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.530 -5.476 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.264 -6.220 2.733 1.00 0.00 H new ATOM 98 N LEU A 8 2.351 -2.629 0.747 1.00 0.00 N ATOM 99 CA LEU A 8 2.781 -2.855 -0.655 1.00 0.00 C ATOM 100 C LEU A 8 4.275 -2.535 -0.788 1.00 0.00 C ATOM 101 O LEU A 8 4.935 -2.936 -1.726 1.00 0.00 O ATOM 102 CB LEU A 8 1.818 -1.965 -1.479 1.00 0.00 C ATOM 103 CG LEU A 8 2.567 -1.000 -2.379 1.00 0.00 C ATOM 104 CD1 LEU A 8 3.459 -0.123 -1.504 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.391 -1.804 -3.392 1.00 0.00 C ATOM 0 H LEU A 8 2.041 -1.680 0.955 1.00 0.00 H new ATOM 0 HA LEU A 8 2.712 -3.882 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.169 -2.597 -2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.174 -1.404 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 8 1.880 -0.359 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.007 0.579 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.843 0.429 -0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.165 -0.751 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.934 -1.120 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.100 -2.439 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.725 -2.425 -3.991 1.00 0.00 H new ATOM 117 N SER A 9 4.815 -1.847 0.171 1.00 0.00 N ATOM 118 CA SER A 9 6.269 -1.513 0.139 1.00 0.00 C ATOM 119 C SER A 9 7.070 -2.581 0.889 1.00 0.00 C ATOM 120 O SER A 9 7.993 -2.278 1.620 1.00 0.00 O ATOM 121 CB SER A 9 6.384 -0.161 0.840 1.00 0.00 C ATOM 122 OG SER A 9 5.817 0.846 0.013 1.00 0.00 O ATOM 0 H SER A 9 4.311 -1.496 0.985 1.00 0.00 H new ATOM 0 HA SER A 9 6.663 -1.475 -0.877 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.869 -0.191 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.430 0.067 1.046 1.00 0.00 H new ATOM 0 HG SER A 9 4.938 1.100 0.363 1.00 0.00 H new ATOM 128 N SER A 10 6.725 -3.828 0.711 1.00 0.00 N ATOM 129 CA SER A 10 7.457 -4.910 1.399 1.00 0.00 C ATOM 130 C SER A 10 7.332 -6.217 0.612 1.00 0.00 C ATOM 131 O SER A 10 8.344 -6.686 0.115 1.00 0.00 O ATOM 132 CB SER A 10 6.803 -5.035 2.776 1.00 0.00 C ATOM 133 OG SER A 10 7.775 -4.776 3.781 1.00 0.00 O ATOM 134 OXT SER A 10 6.228 -6.728 0.520 1.00 0.00 O ATOM 0 H SER A 10 5.960 -4.138 0.112 1.00 0.00 H new ATOM 0 HA SER A 10 8.522 -4.695 1.484 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.975 -4.331 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.387 -6.034 2.905 1.00 0.00 H new ATOM 0 HG SER A 10 7.360 -4.853 4.665 1.00 0.00 H new TER 140 SER A 10