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 180:sc= 0.00462 USER MOD Set 1.2: A 2 ASN : amide:sc= -4.49! C(o=-4.5!,f=-4.1!) USER MOD Single : A 1 SER N :NH3+ -147:sc= 0.103 (180deg=0.0096) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.85! C(o=-2.5!,f=-1.8!) USER MOD Single : A 9 SER OG : rot -51:sc= 0.376 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.086 -5.300 2.533 1.00 0.00 N ATOM 2 CA SER A 1 -7.499 -5.032 3.878 1.00 0.00 C ATOM 3 C SER A 1 -6.600 -3.795 3.824 1.00 0.00 C ATOM 4 O SER A 1 -6.834 -2.817 4.507 1.00 0.00 O ATOM 5 CB SER A 1 -6.681 -6.278 4.211 1.00 0.00 C ATOM 6 OG SER A 1 -5.716 -6.491 3.189 1.00 0.00 O ATOM 0 H1 SER A 1 -9.037 -5.707 2.644 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.151 -4.410 1.999 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.481 -5.970 2.017 1.00 0.00 H new ATOM 0 HA SER A 1 -8.263 -4.836 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.187 -6.156 5.175 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.336 -7.145 4.296 1.00 0.00 H new ATOM 0 HG SER A 1 -5.187 -7.289 3.399 1.00 0.00 H new ATOM 14 N ASN A 2 -5.570 -3.832 3.021 1.00 0.00 N ATOM 15 CA ASN A 2 -4.658 -2.677 2.922 1.00 0.00 C ATOM 16 C ASN A 2 -5.015 -1.831 1.699 1.00 0.00 C ATOM 17 O ASN A 2 -5.884 -2.182 0.928 1.00 0.00 O ATOM 18 CB ASN A 2 -3.254 -3.273 2.781 1.00 0.00 C ATOM 19 CG ASN A 2 -3.050 -4.366 3.834 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.044 -4.093 5.017 1.00 0.00 O ATOM 21 ND2 ASN A 2 -2.880 -5.602 3.449 1.00 0.00 N ATOM 0 H ASN A 2 -5.327 -4.625 2.427 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.726 -2.024 3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.123 -3.688 1.782 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.503 -2.492 2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.742 -6.338 4.142 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.885 -5.832 2.455 1.00 0.00 H new ATOM 28 N ASN A 3 -4.354 -0.715 1.515 1.00 0.00 N ATOM 29 CA ASN A 3 -4.658 0.158 0.351 1.00 0.00 C ATOM 30 C ASN A 3 -3.759 1.400 0.427 1.00 0.00 C ATOM 31 O ASN A 3 -4.155 2.504 0.115 1.00 0.00 O ATOM 32 CB ASN A 3 -6.151 0.504 0.503 1.00 0.00 C ATOM 33 CG ASN A 3 -6.508 1.748 -0.307 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.556 2.899 0.301 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.744 1.673 -1.497 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.613 -0.374 2.128 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.472 -0.306 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.759 -0.338 0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.384 0.671 1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.705 0.769 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.981 2.514 -2.024 1.00 0.00 H new ATOM 42 N PHE A 4 -2.543 1.217 0.855 1.00 0.00 N ATOM 43 CA PHE A 4 -1.608 2.348 0.978 1.00 0.00 C ATOM 44 C PHE A 4 -0.235 1.873 0.521 1.00 0.00 C ATOM 45 O PHE A 4 -0.127 0.995 -0.314 1.00 0.00 O ATOM 46 CB PHE A 4 -1.594 2.679 2.477 1.00 0.00 C ATOM 47 CG PHE A 4 -2.680 1.915 3.207 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.996 2.394 3.211 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.368 0.725 3.879 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.998 1.686 3.887 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.370 0.017 4.554 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.685 0.498 4.557 1.00 0.00 C ATOM 0 H PHE A 4 -2.158 0.312 1.128 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.885 3.217 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.621 2.430 2.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.738 3.750 2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.238 3.310 2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.354 0.354 3.876 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.012 2.057 3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.129 -0.899 5.072 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.458 -0.048 5.077 1.00 0.00 H new ATOM 62 N GLY A 5 0.811 2.421 1.059 1.00 0.00 N ATOM 63 CA GLY A 5 2.160 1.964 0.649 1.00 0.00 C ATOM 64 C GLY A 5 2.859 1.321 1.846 1.00 0.00 C ATOM 65 O GLY A 5 4.071 1.236 1.893 1.00 0.00 O ATOM 0 H GLY A 5 0.792 3.161 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.081 1.248 -0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.746 2.806 0.280 1.00 0.00 H new ATOM 69 N ALA A 6 2.106 0.876 2.820 1.00 0.00 N ATOM 70 CA ALA A 6 2.728 0.253 4.008 1.00 0.00 C ATOM 71 C ALA A 6 2.968 -1.228 3.784 1.00 0.00 C ATOM 72 O ALA A 6 4.013 -1.770 4.086 1.00 0.00 O ATOM 73 CB ALA A 6 1.733 0.477 5.147 1.00 0.00 C ATOM 0 H ALA A 6 1.087 0.921 2.836 1.00 0.00 H new ATOM 0 HA ALA A 6 3.703 0.689 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.127 0.041 6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.579 1.546 5.291 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.783 0.004 4.899 1.00 0.00 H new ATOM 79 N ILE A 7 1.985 -1.868 3.274 1.00 0.00 N ATOM 80 CA ILE A 7 2.048 -3.314 3.013 1.00 0.00 C ATOM 81 C ILE A 7 2.479 -3.595 1.568 1.00 0.00 C ATOM 82 O ILE A 7 2.878 -4.691 1.227 1.00 0.00 O ATOM 83 CB ILE A 7 0.645 -3.803 3.361 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.028 -4.339 2.136 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.191 -2.697 3.976 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.639 -5.668 1.828 1.00 0.00 C ATOM 0 H ILE A 7 1.099 -1.434 3.014 1.00 0.00 H new ATOM 0 HA ILE A 7 2.797 -3.841 3.603 1.00 0.00 H new ATOM 0 HB ILE A 7 0.739 -4.600 4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.097 -4.471 2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.079 -3.648 1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.184 -3.080 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.288 -2.344 4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.279 -1.871 3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.185 -6.106 0.939 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.703 -5.509 1.651 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.509 -6.345 2.673 1.00 0.00 H new ATOM 98 N LEU A 8 2.432 -2.609 0.732 1.00 0.00 N ATOM 99 CA LEU A 8 2.851 -2.805 -0.679 1.00 0.00 C ATOM 100 C LEU A 8 4.347 -2.496 -0.822 1.00 0.00 C ATOM 101 O LEU A 8 4.989 -2.874 -1.781 1.00 0.00 O ATOM 102 CB LEU A 8 1.891 -1.884 -1.472 1.00 0.00 C ATOM 103 CG LEU A 8 2.644 -0.906 -2.355 1.00 0.00 C ATOM 104 CD1 LEU A 8 3.555 -0.062 -1.465 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.447 -1.694 -3.398 1.00 0.00 C ATOM 0 H LEU A 8 2.119 -1.666 0.963 1.00 0.00 H new ATOM 0 HA LEU A 8 2.771 -3.824 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.229 -2.493 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.260 -1.332 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 8 1.961 -0.243 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.107 0.649 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.952 0.480 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.257 -0.712 -0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.992 -1.000 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.153 -2.352 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.767 -2.290 -4.006 1.00 0.00 H new ATOM 117 N SER A 9 4.906 -1.842 0.148 1.00 0.00 N ATOM 118 CA SER A 9 6.363 -1.519 0.102 1.00 0.00 C ATOM 119 C SER A 9 7.176 -2.634 0.769 1.00 0.00 C ATOM 120 O SER A 9 8.143 -2.379 1.462 1.00 0.00 O ATOM 121 CB SER A 9 6.506 -0.212 0.880 1.00 0.00 C ATOM 122 OG SER A 9 7.830 0.282 0.732 1.00 0.00 O ATOM 0 H SER A 9 4.418 -1.512 0.980 1.00 0.00 H new ATOM 0 HA SER A 9 6.732 -1.426 -0.920 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.789 0.523 0.514 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.283 -0.377 1.934 1.00 0.00 H new ATOM 0 HG SER A 9 8.470 -0.430 0.941 1.00 0.00 H new ATOM 128 N SER A 10 6.796 -3.867 0.561 1.00 0.00 N ATOM 129 CA SER A 10 7.538 -4.992 1.167 1.00 0.00 C ATOM 130 C SER A 10 7.348 -6.263 0.335 1.00 0.00 C ATOM 131 O SER A 10 8.315 -6.988 0.170 1.00 0.00 O ATOM 132 CB SER A 10 6.944 -5.161 2.564 1.00 0.00 C ATOM 133 OG SER A 10 7.995 -5.375 3.496 1.00 0.00 O ATOM 134 OXT SER A 10 6.241 -6.488 -0.124 1.00 0.00 O ATOM 0 H SER A 10 5.995 -4.137 -0.009 1.00 0.00 H new ATOM 0 HA SER A 10 8.611 -4.802 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.373 -4.274 2.839 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.252 -6.003 2.579 1.00 0.00 H new ATOM 0 HG SER A 10 7.619 -5.482 4.394 1.00 0.00 H new TER 140 SER A 10