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 Set 1.1: A 1 SER OG : rot -83:sc= 0.638 USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= 0.361 F(o=-0.24,f=1) USER MOD Single : A 1 SER N :NH3+ -171:sc= -0.0112 (180deg=-0.158) USER MOD Single : A 3 ASN : amide:sc= -7.05! C(o=-7.1!,f=-12!) USER MOD Single : A 9 SER OG : rot 88:sc= 0.648 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.241 -6.041 4.616 1.00 0.00 N ATOM 2 CA SER A 1 -4.454 -5.400 5.948 1.00 0.00 C ATOM 3 C SER A 1 -4.708 -3.899 5.780 1.00 0.00 C ATOM 4 O SER A 1 -5.420 -3.291 6.555 1.00 0.00 O ATOM 5 CB SER A 1 -3.156 -5.643 6.718 1.00 0.00 C ATOM 6 OG SER A 1 -3.056 -4.706 7.783 1.00 0.00 O ATOM 0 H1 SER A 1 -4.222 -7.075 4.727 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.016 -5.776 3.975 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.336 -5.719 4.217 1.00 0.00 H new ATOM 0 HA SER A 1 -5.319 -5.810 6.469 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.138 -6.660 7.111 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.300 -5.544 6.050 1.00 0.00 H new ATOM 0 HG SER A 1 -2.695 -3.861 7.442 1.00 0.00 H new ATOM 14 N ASN A 2 -4.135 -3.301 4.770 1.00 0.00 N ATOM 15 CA ASN A 2 -4.337 -1.861 4.542 1.00 0.00 C ATOM 16 C ASN A 2 -4.556 -1.588 3.045 1.00 0.00 C ATOM 17 O ASN A 2 -5.071 -2.423 2.328 1.00 0.00 O ATOM 18 CB ASN A 2 -3.059 -1.193 5.058 1.00 0.00 C ATOM 19 CG ASN A 2 -2.996 -1.314 6.581 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.056 -2.039 7.128 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -3.806 -0.741 7.282 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.530 -3.764 4.091 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.218 -1.474 5.054 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.184 -1.663 4.609 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.042 -0.143 4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.540 -0.175 6.856 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.752 -0.826 8.297 1.00 0.00 H new ATOM 28 N ASN A 3 -4.168 -0.433 2.567 1.00 0.00 N ATOM 29 CA ASN A 3 -4.354 -0.119 1.127 1.00 0.00 C ATOM 30 C ASN A 3 -3.582 1.141 0.744 1.00 0.00 C ATOM 31 O ASN A 3 -4.133 2.074 0.195 1.00 0.00 O ATOM 32 CB ASN A 3 -5.854 0.107 0.917 1.00 0.00 C ATOM 33 CG ASN A 3 -6.472 0.858 2.102 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.451 0.383 3.220 1.00 0.00 O ATOM 35 ND2 ASN A 3 -7.041 2.015 1.896 1.00 0.00 N ATOM 0 H ASN A 3 -3.730 0.305 3.118 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.981 -0.933 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.014 0.674 0.000 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.355 -0.853 0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.467 2.519 2.673 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.059 2.415 0.958 1.00 0.00 H new ATOM 42 N PHE A 4 -2.312 1.173 1.024 1.00 0.00 N ATOM 43 CA PHE A 4 -1.500 2.365 0.681 1.00 0.00 C ATOM 44 C PHE A 4 -0.084 1.896 0.333 1.00 0.00 C ATOM 45 O PHE A 4 0.090 0.974 -0.439 1.00 0.00 O ATOM 46 CB PHE A 4 -1.507 3.222 1.954 1.00 0.00 C ATOM 47 CG PHE A 4 -2.874 3.200 2.610 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.923 3.970 2.088 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.084 2.422 3.756 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.176 3.962 2.713 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.338 2.410 4.377 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.383 3.182 3.857 1.00 0.00 C ATOM 0 H PHE A 4 -1.799 0.418 1.479 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.880 2.929 -0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.757 2.850 2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.233 4.248 1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.765 4.569 1.204 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.276 1.830 4.161 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.983 4.558 2.312 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.499 1.805 5.257 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.350 3.176 4.338 1.00 0.00 H new ATOM 62 N GLY A 5 0.929 2.494 0.900 1.00 0.00 N ATOM 63 CA GLY A 5 2.312 2.039 0.596 1.00 0.00 C ATOM 64 C GLY A 5 2.840 1.208 1.770 1.00 0.00 C ATOM 65 O GLY A 5 3.984 0.801 1.790 1.00 0.00 O ATOM 0 H GLY A 5 0.858 3.272 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.319 1.445 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.960 2.898 0.423 1.00 0.00 H new ATOM 69 N ALA A 6 2.013 0.964 2.752 1.00 0.00 N ATOM 70 CA ALA A 6 2.445 0.176 3.928 1.00 0.00 C ATOM 71 C ALA A 6 2.318 -1.313 3.664 1.00 0.00 C ATOM 72 O ALA A 6 3.032 -2.131 4.209 1.00 0.00 O ATOM 73 CB ALA A 6 1.489 0.586 5.036 1.00 0.00 C ATOM 0 H ALA A 6 1.045 1.284 2.783 1.00 0.00 H new ATOM 0 HA ALA A 6 3.490 0.362 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.738 0.047 5.950 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.575 1.658 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.467 0.348 4.741 1.00 0.00 H new ATOM 79 N ILE A 7 1.397 -1.649 2.838 1.00 0.00 N ATOM 80 CA ILE A 7 1.143 -3.055 2.495 1.00 0.00 C ATOM 81 C ILE A 7 2.001 -3.456 1.289 1.00 0.00 C ATOM 82 O ILE A 7 2.130 -4.616 0.952 1.00 0.00 O ATOM 83 CB ILE A 7 -0.361 -3.106 2.241 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.617 -3.502 0.824 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.012 -1.770 2.530 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.336 -4.994 0.739 1.00 0.00 C ATOM 0 H ILE A 7 0.785 -0.983 2.367 1.00 0.00 H new ATOM 0 HA ILE A 7 1.416 -3.769 3.272 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.797 -3.845 2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.646 -3.284 0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.027 -2.946 0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.083 -1.838 2.340 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.845 -1.502 3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.577 -1.006 1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.508 -5.339 -0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.700 -5.185 1.017 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.999 -5.528 1.420 1.00 0.00 H new ATOM 98 N LEU A 8 2.609 -2.499 0.660 1.00 0.00 N ATOM 99 CA LEU A 8 3.475 -2.802 -0.508 1.00 0.00 C ATOM 100 C LEU A 8 4.931 -2.966 -0.043 1.00 0.00 C ATOM 101 O LEU A 8 5.778 -3.467 -0.756 1.00 0.00 O ATOM 102 CB LEU A 8 3.194 -1.625 -1.474 1.00 0.00 C ATOM 103 CG LEU A 8 4.468 -0.920 -1.896 1.00 0.00 C ATOM 104 CD1 LEU A 8 5.176 -0.413 -0.640 1.00 0.00 C ATOM 105 CD2 LEU A 8 5.343 -1.905 -2.680 1.00 0.00 C ATOM 0 H LEU A 8 2.544 -1.511 0.905 1.00 0.00 H new ATOM 0 HA LEU A 8 3.274 -3.744 -1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.676 -1.997 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.527 -0.911 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 8 4.255 -0.068 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.096 0.098 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.524 0.281 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.413 -1.256 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.263 -1.408 -2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.586 -2.759 -2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.803 -2.249 -3.562 1.00 0.00 H new ATOM 117 N SER A 9 5.211 -2.578 1.167 1.00 0.00 N ATOM 118 CA SER A 9 6.596 -2.725 1.705 1.00 0.00 C ATOM 119 C SER A 9 6.762 -4.096 2.368 1.00 0.00 C ATOM 120 O SER A 9 7.715 -4.807 2.114 1.00 0.00 O ATOM 121 CB SER A 9 6.744 -1.606 2.736 1.00 0.00 C ATOM 122 OG SER A 9 6.663 -0.349 2.077 1.00 0.00 O ATOM 0 H SER A 9 4.539 -2.163 1.812 1.00 0.00 H new ATOM 0 HA SER A 9 7.352 -2.657 0.923 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.962 -1.685 3.491 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.698 -1.697 3.255 1.00 0.00 H new ATOM 0 HG SER A 9 5.726 -0.069 2.021 1.00 0.00 H new ATOM 128 N SER A 10 5.836 -4.476 3.209 1.00 0.00 N ATOM 129 CA SER A 10 5.925 -5.791 3.877 1.00 0.00 C ATOM 130 C SER A 10 4.530 -6.286 4.266 1.00 0.00 C ATOM 131 O SER A 10 4.450 -7.261 4.995 1.00 0.00 O ATOM 132 CB SER A 10 6.786 -5.561 5.118 1.00 0.00 C ATOM 133 OG SER A 10 7.500 -6.753 5.423 1.00 0.00 O ATOM 134 OXT SER A 10 3.564 -5.683 3.827 1.00 0.00 O ATOM 0 H SER A 10 5.018 -3.921 3.458 1.00 0.00 H new ATOM 0 HA SER A 10 6.357 -6.551 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.482 -4.741 4.944 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.159 -5.273 5.962 1.00 0.00 H new ATOM 0 HG SER A 10 8.054 -6.608 6.218 1.00 0.00 H new TER 140 SER A 10