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+ -141:sc= 0.0783 (180deg=0) USER MOD Single : A 1 SER OG : rot 170:sc= 0.0178 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0.788 K(o=0.79,f=-0.6) USER MOD Single : A 9 SER OG : rot -94:sc= 0.0282 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.189 -6.333 5.729 1.00 0.00 N ATOM 2 CA SER A 1 -4.156 -5.257 5.788 1.00 0.00 C ATOM 3 C SER A 1 -4.774 -3.910 5.405 1.00 0.00 C ATOM 4 O SER A 1 -5.973 -3.723 5.483 1.00 0.00 O ATOM 5 CB SER A 1 -3.094 -5.670 4.768 1.00 0.00 C ATOM 6 OG SER A 1 -1.844 -5.104 5.139 1.00 0.00 O ATOM 0 H1 SER A 1 -5.049 -6.992 6.521 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.136 -5.909 5.795 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.102 -6.849 4.830 1.00 0.00 H new ATOM 0 HA SER A 1 -3.737 -5.141 6.787 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.016 -6.756 4.726 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.379 -5.332 3.772 1.00 0.00 H new ATOM 0 HG SER A 1 -1.133 -5.492 4.588 1.00 0.00 H new ATOM 14 N ASN A 2 -3.963 -2.969 5.000 1.00 0.00 N ATOM 15 CA ASN A 2 -4.490 -1.644 4.625 1.00 0.00 C ATOM 16 C ASN A 2 -4.619 -1.535 3.095 1.00 0.00 C ATOM 17 O ASN A 2 -5.212 -2.384 2.460 1.00 0.00 O ATOM 18 CB ASN A 2 -3.473 -0.640 5.180 1.00 0.00 C ATOM 19 CG ASN A 2 -3.332 -0.830 6.692 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.378 -1.422 7.154 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.249 -0.349 7.487 1.00 0.00 N ATOM 0 H ASN A 2 -2.952 -3.072 4.915 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.486 -1.460 5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.507 -0.780 4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.795 0.378 4.960 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.164 -0.471 8.496 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.051 0.148 7.099 1.00 0.00 H new ATOM 28 N ASN A 3 -4.071 -0.503 2.497 1.00 0.00 N ATOM 29 CA ASN A 3 -4.162 -0.345 1.018 1.00 0.00 C ATOM 30 C ASN A 3 -3.436 0.936 0.595 1.00 0.00 C ATOM 31 O ASN A 3 -4.014 1.825 0.001 1.00 0.00 O ATOM 32 CB ASN A 3 -5.660 -0.250 0.701 1.00 0.00 C ATOM 33 CG ASN A 3 -6.043 -1.345 -0.296 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.129 -1.100 -1.483 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.277 -2.552 0.141 1.00 0.00 N ATOM 0 H ASN A 3 -3.562 0.239 2.977 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.699 -1.175 0.484 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.243 -0.357 1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.893 0.731 0.287 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.532 -3.291 -0.514 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.204 -2.757 1.138 1.00 0.00 H new ATOM 42 N PHE A 4 -2.171 1.034 0.906 1.00 0.00 N ATOM 43 CA PHE A 4 -1.392 2.251 0.541 1.00 0.00 C ATOM 44 C PHE A 4 0.061 1.846 0.251 1.00 0.00 C ATOM 45 O PHE A 4 0.316 1.014 -0.598 1.00 0.00 O ATOM 46 CB PHE A 4 -1.474 3.165 1.775 1.00 0.00 C ATOM 47 CG PHE A 4 -2.902 3.269 2.257 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.821 4.058 1.558 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.304 2.577 3.407 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.144 4.157 2.007 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.626 2.676 3.857 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.546 3.466 3.156 1.00 0.00 C ATOM 0 H PHE A 4 -1.641 0.317 1.401 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.775 2.754 -0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.842 2.770 2.571 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.093 4.156 1.528 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.510 4.591 0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.594 1.967 3.946 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.854 4.766 1.467 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.936 2.144 4.744 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.566 3.542 3.502 1.00 0.00 H new ATOM 62 N GLY A 5 1.015 2.410 0.948 1.00 0.00 N ATOM 63 CA GLY A 5 2.435 2.032 0.704 1.00 0.00 C ATOM 64 C GLY A 5 2.950 1.184 1.873 1.00 0.00 C ATOM 65 O GLY A 5 4.069 0.710 1.860 1.00 0.00 O ATOM 0 H GLY A 5 0.870 3.113 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.518 1.473 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.047 2.928 0.594 1.00 0.00 H new ATOM 69 N ALA A 6 2.147 0.995 2.887 1.00 0.00 N ATOM 70 CA ALA A 6 2.586 0.187 4.046 1.00 0.00 C ATOM 71 C ALA A 6 2.383 -1.291 3.770 1.00 0.00 C ATOM 72 O ALA A 6 3.111 -2.145 4.237 1.00 0.00 O ATOM 73 CB ALA A 6 1.702 0.639 5.200 1.00 0.00 C ATOM 0 H ALA A 6 1.201 1.371 2.956 1.00 0.00 H new ATOM 0 HA ALA A 6 3.645 0.324 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.967 0.084 6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.848 1.705 5.375 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.657 0.452 4.953 1.00 0.00 H new ATOM 79 N ILE A 7 1.394 -1.574 3.004 1.00 0.00 N ATOM 80 CA ILE A 7 1.070 -2.958 2.637 1.00 0.00 C ATOM 81 C ILE A 7 1.804 -3.319 1.344 1.00 0.00 C ATOM 82 O ILE A 7 1.991 -4.473 1.010 1.00 0.00 O ATOM 83 CB ILE A 7 -0.452 -2.960 2.513 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.844 -3.256 1.098 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.037 -1.631 2.947 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.543 -4.730 0.863 1.00 0.00 C ATOM 0 H ILE A 7 0.770 -0.875 2.600 1.00 0.00 H new ATOM 0 HA ILE A 7 1.386 -3.711 3.359 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.849 -3.734 3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.901 -3.046 0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.285 -2.631 0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.122 -1.661 2.848 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.773 -1.439 3.987 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.638 -0.835 2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.812 -4.998 -0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.520 -4.913 1.018 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.121 -5.335 1.561 1.00 0.00 H new ATOM 98 N LEU A 8 2.242 -2.326 0.639 1.00 0.00 N ATOM 99 CA LEU A 8 2.984 -2.564 -0.626 1.00 0.00 C ATOM 100 C LEU A 8 4.494 -2.570 -0.347 1.00 0.00 C ATOM 101 O LEU A 8 5.291 -3.023 -1.144 1.00 0.00 O ATOM 102 CB LEU A 8 2.472 -1.441 -1.563 1.00 0.00 C ATOM 103 CG LEU A 8 3.608 -0.614 -2.136 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.391 -0.004 -0.976 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.495 -1.520 -2.999 1.00 0.00 C ATOM 0 H LEU A 8 2.118 -1.344 0.885 1.00 0.00 H new ATOM 0 HA LEU A 8 2.815 -3.532 -1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.899 -1.883 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.793 -0.791 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 8 3.233 0.193 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.213 0.595 -1.367 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.730 0.629 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.789 -0.800 -0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.315 -0.936 -3.416 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.899 -2.325 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.902 -1.944 -3.810 1.00 0.00 H new ATOM 117 N SER A 9 4.881 -2.099 0.800 1.00 0.00 N ATOM 118 CA SER A 9 6.329 -2.087 1.161 1.00 0.00 C ATOM 119 C SER A 9 6.711 -3.397 1.858 1.00 0.00 C ATOM 120 O SER A 9 7.373 -3.398 2.876 1.00 0.00 O ATOM 121 CB SER A 9 6.489 -0.906 2.117 1.00 0.00 C ATOM 122 OG SER A 9 5.606 -1.070 3.219 1.00 0.00 O ATOM 0 H SER A 9 4.256 -1.718 1.511 1.00 0.00 H new ATOM 0 HA SER A 9 6.972 -1.993 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.519 -0.844 2.468 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.272 0.028 1.599 1.00 0.00 H new ATOM 0 HG SER A 9 4.766 -0.599 3.038 1.00 0.00 H new ATOM 128 N SER A 10 6.304 -4.511 1.311 1.00 0.00 N ATOM 129 CA SER A 10 6.643 -5.812 1.923 1.00 0.00 C ATOM 130 C SER A 10 6.630 -6.918 0.864 1.00 0.00 C ATOM 131 O SER A 10 7.697 -7.264 0.384 1.00 0.00 O ATOM 132 CB SER A 10 5.567 -6.056 2.980 1.00 0.00 C ATOM 133 OG SER A 10 6.139 -6.757 4.078 1.00 0.00 O ATOM 134 OXT SER A 10 5.553 -7.400 0.552 1.00 0.00 O ATOM 0 H SER A 10 5.747 -4.568 0.459 1.00 0.00 H new ATOM 0 HA SER A 10 7.641 -5.811 2.362 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.150 -5.107 3.317 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.746 -6.632 2.554 1.00 0.00 H new ATOM 0 HG SER A 10 5.452 -6.914 4.759 1.00 0.00 H new TER 140 SER A 10