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+ 150:sc= 0.332 (180deg=0.0763) USER MOD Single : A 1 SER OG : rot 180:sc= 0.197 USER MOD Single : A 2 ASN : amide:sc= -0.333 K(o=-0.33,f=-1.6) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0236 F(o=-1.7,f=-0.024) USER MOD Single : A 9 SER OG : rot -22:sc= 0.0962 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.693 8.020 4.305 1.00 0.00 N ATOM 2 CA SER A 1 -1.748 6.580 4.689 1.00 0.00 C ATOM 3 C SER A 1 -3.142 6.010 4.410 1.00 0.00 C ATOM 4 O SER A 1 -4.023 6.065 5.247 1.00 0.00 O ATOM 5 CB SER A 1 -1.451 6.559 6.188 1.00 0.00 C ATOM 6 OG SER A 1 -0.372 7.443 6.465 1.00 0.00 O ATOM 0 H1 SER A 1 -1.010 8.516 4.913 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.396 8.103 3.312 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.634 8.447 4.422 1.00 0.00 H new ATOM 0 HA SER A 1 -1.039 5.975 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.335 6.859 6.750 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.199 5.548 6.506 1.00 0.00 H new ATOM 0 HG SER A 1 -0.180 7.433 7.426 1.00 0.00 H new ATOM 14 N ASN A 2 -3.348 5.470 3.238 1.00 0.00 N ATOM 15 CA ASN A 2 -4.668 4.907 2.898 1.00 0.00 C ATOM 16 C ASN A 2 -4.668 3.386 3.084 1.00 0.00 C ATOM 17 O ASN A 2 -5.180 2.872 4.059 1.00 0.00 O ATOM 18 CB ASN A 2 -4.893 5.274 1.430 1.00 0.00 C ATOM 19 CG ASN A 2 -4.957 6.797 1.289 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.970 7.479 1.482 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.086 7.362 0.958 1.00 0.00 N ATOM 0 H ASN A 2 -2.646 5.399 2.501 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.458 5.299 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.085 4.875 0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.819 4.825 1.070 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.140 8.376 0.861 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.915 6.790 0.796 1.00 0.00 H new ATOM 28 N ASN A 3 -4.090 2.664 2.158 1.00 0.00 N ATOM 29 CA ASN A 3 -4.042 1.191 2.266 1.00 0.00 C ATOM 30 C ASN A 3 -3.245 0.612 1.092 1.00 0.00 C ATOM 31 O ASN A 3 -3.558 -0.445 0.582 1.00 0.00 O ATOM 32 CB ASN A 3 -5.498 0.722 2.201 1.00 0.00 C ATOM 33 CG ASN A 3 -5.625 -0.642 2.881 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.550 -1.343 3.120 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.715 -1.076 3.199 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.646 3.046 1.323 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.558 0.865 3.187 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.147 1.447 2.692 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.824 0.655 1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.556 -0.529 3.013 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.789 -1.987 3.652 1.00 0.00 H new ATOM 42 N PHE A 4 -2.224 1.303 0.653 1.00 0.00 N ATOM 43 CA PHE A 4 -1.417 0.793 -0.497 1.00 0.00 C ATOM 44 C PHE A 4 0.064 1.166 -0.341 1.00 0.00 C ATOM 45 O PHE A 4 0.880 0.861 -1.189 1.00 0.00 O ATOM 46 CB PHE A 4 -2.012 1.467 -1.734 1.00 0.00 C ATOM 47 CG PHE A 4 -3.504 1.240 -1.758 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.027 0.066 -2.312 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.363 2.206 -1.223 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.412 -0.141 -2.331 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.747 2.000 -1.242 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.272 0.827 -1.797 1.00 0.00 C ATOM 0 H PHE A 4 -1.915 2.195 1.039 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.455 -0.294 -0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.795 2.535 -1.720 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.557 1.062 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.363 -0.680 -2.724 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.958 3.111 -0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.817 -1.047 -2.757 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.410 2.746 -0.829 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.340 0.668 -1.813 1.00 0.00 H new ATOM 62 N GLY A 5 0.421 1.801 0.743 1.00 0.00 N ATOM 63 CA GLY A 5 1.849 2.164 0.965 1.00 0.00 C ATOM 64 C GLY A 5 2.410 1.218 2.024 1.00 0.00 C ATOM 65 O GLY A 5 3.564 0.839 1.997 1.00 0.00 O ATOM 0 H GLY A 5 -0.218 2.084 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.414 2.077 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.933 3.200 1.294 1.00 0.00 H new ATOM 69 N ALA A 6 1.577 0.829 2.952 1.00 0.00 N ATOM 70 CA ALA A 6 2.002 -0.100 4.021 1.00 0.00 C ATOM 71 C ALA A 6 1.985 -1.528 3.510 1.00 0.00 C ATOM 72 O ALA A 6 2.668 -2.405 4.001 1.00 0.00 O ATOM 73 CB ALA A 6 0.950 0.063 5.101 1.00 0.00 C ATOM 0 H ALA A 6 0.603 1.126 3.009 1.00 0.00 H new ATOM 0 HA ALA A 6 3.012 0.109 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.185 -0.593 5.940 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.936 1.098 5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.028 -0.199 4.698 1.00 0.00 H new ATOM 79 N ILE A 7 1.195 -1.743 2.521 1.00 0.00 N ATOM 80 CA ILE A 7 1.065 -3.077 1.912 1.00 0.00 C ATOM 81 C ILE A 7 2.214 -3.291 0.919 1.00 0.00 C ATOM 82 O ILE A 7 2.486 -4.391 0.480 1.00 0.00 O ATOM 83 CB ILE A 7 -0.328 -3.077 1.278 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.201 -3.188 -0.206 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.111 -1.829 1.637 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.187 -4.630 -0.492 1.00 0.00 C ATOM 0 H ILE A 7 0.611 -1.025 2.092 1.00 0.00 H new ATOM 0 HA ILE A 7 1.144 -3.907 2.614 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.876 -3.934 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.140 -2.933 -0.697 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.554 -2.499 -0.585 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.094 -1.868 1.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.228 -1.772 2.719 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.575 -0.949 1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.295 -4.771 -1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.133 -4.857 0.000 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.588 -5.297 -0.114 1.00 0.00 H new ATOM 98 N LEU A 8 2.912 -2.244 0.596 1.00 0.00 N ATOM 99 CA LEU A 8 4.063 -2.367 -0.346 1.00 0.00 C ATOM 100 C LEU A 8 5.340 -2.752 0.409 1.00 0.00 C ATOM 101 O LEU A 8 6.404 -2.856 -0.170 1.00 0.00 O ATOM 102 CB LEU A 8 4.211 -0.984 -0.973 1.00 0.00 C ATOM 103 CG LEU A 8 3.551 -0.981 -2.352 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.082 -1.383 -2.214 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.644 0.420 -2.954 1.00 0.00 C ATOM 0 H LEU A 8 2.737 -1.301 0.944 1.00 0.00 H new ATOM 0 HA LEU A 8 3.896 -3.142 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.749 -0.231 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.266 -0.723 -1.061 1.00 0.00 H new ATOM 0 HG LEU A 8 4.061 -1.691 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.610 -1.381 -3.197 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.017 -2.382 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.570 -0.673 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.174 0.425 -3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.133 1.130 -2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.691 0.706 -3.051 1.00 0.00 H new ATOM 117 N SER A 9 5.245 -2.963 1.695 1.00 0.00 N ATOM 118 CA SER A 9 6.454 -3.340 2.484 1.00 0.00 C ATOM 119 C SER A 9 6.051 -4.165 3.710 1.00 0.00 C ATOM 120 O SER A 9 6.619 -4.026 4.776 1.00 0.00 O ATOM 121 CB SER A 9 7.078 -2.013 2.910 1.00 0.00 C ATOM 122 OG SER A 9 7.336 -1.223 1.758 1.00 0.00 O ATOM 0 H SER A 9 4.382 -2.890 2.233 1.00 0.00 H new ATOM 0 HA SER A 9 7.150 -3.950 1.908 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.407 -1.483 3.585 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.004 -2.192 3.457 1.00 0.00 H new ATOM 0 HG SER A 9 7.396 -1.803 0.970 1.00 0.00 H new ATOM 128 N SER A 10 5.076 -5.023 3.567 1.00 0.00 N ATOM 129 CA SER A 10 4.636 -5.852 4.704 1.00 0.00 C ATOM 130 C SER A 10 4.040 -7.172 4.202 1.00 0.00 C ATOM 131 O SER A 10 4.156 -7.440 3.018 1.00 0.00 O ATOM 132 CB SER A 10 3.587 -5.006 5.422 1.00 0.00 C ATOM 133 OG SER A 10 2.290 -5.345 4.945 1.00 0.00 O ATOM 134 OXT SER A 10 3.480 -7.892 5.013 1.00 0.00 O ATOM 0 H SER A 10 4.566 -5.179 2.698 1.00 0.00 H new ATOM 0 HA SER A 10 5.457 -6.122 5.368 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.645 -5.173 6.498 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.782 -3.947 5.253 1.00 0.00 H new ATOM 0 HG SER A 10 1.619 -4.802 5.408 1.00 0.00 H new TER 140 SER A 10