USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 2 THR OG1 : rot 180:sc= -0.974 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -8.331 -6.957 -2.155 1.00 0.00 N ATOM 19 CA THR A 2 -9.017 -6.511 -0.948 1.00 0.00 C ATOM 20 C THR A 2 -8.591 -5.094 -0.573 1.00 0.00 C ATOM 21 O THR A 2 -7.437 -4.712 -0.769 1.00 0.00 O ATOM 22 CB THR A 2 -8.729 -7.469 0.209 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.397 -7.051 1.387 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.255 -7.588 0.534 1.00 0.00 C ATOM 0 HA THR A 2 -10.089 -6.507 -1.147 1.00 0.00 H new ATOM 0 HB THR A 2 -9.091 -8.441 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.201 -7.678 2.114 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.120 -8.282 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.718 -7.958 -0.340 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.864 -6.610 0.813 1.00 0.00 H new ATOM 32 N PRO A 3 -9.522 -4.289 -0.027 1.00 0.00 N ATOM 33 CA PRO A 3 -9.233 -2.907 0.373 1.00 0.00 C ATOM 34 C PRO A 3 -8.212 -2.829 1.503 1.00 0.00 C ATOM 35 O PRO A 3 -7.336 -1.965 1.503 1.00 0.00 O ATOM 36 CB PRO A 3 -10.591 -2.373 0.842 1.00 0.00 C ATOM 37 CG PRO A 3 -11.384 -3.587 1.184 1.00 0.00 C ATOM 38 CD PRO A 3 -10.921 -4.660 0.242 1.00 0.00 C ATOM 0 HA PRO A 3 -8.796 -2.334 -0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.481 -1.717 1.706 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.078 -1.791 0.060 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.221 -3.881 2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.452 -3.401 1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.996 -5.650 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.516 -4.678 -0.671 1.00 0.00 H new ATOM 46 N ALA A 4 -8.331 -3.739 2.466 1.00 0.00 N ATOM 47 CA ALA A 4 -7.421 -3.774 3.603 1.00 0.00 C ATOM 48 C ALA A 4 -5.969 -3.847 3.143 1.00 0.00 C ATOM 49 O ALA A 4 -5.065 -3.372 3.830 1.00 0.00 O ATOM 50 CB ALA A 4 -7.751 -4.954 4.506 1.00 0.00 C ATOM 0 H ALA A 4 -9.050 -4.462 2.480 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.549 -2.851 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.063 -4.968 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.774 -4.858 4.871 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.653 -5.882 3.943 1.00 0.00 H new ATOM 56 N GLN A 5 -5.754 -4.446 1.977 1.00 0.00 N ATOM 57 CA GLN A 5 -4.412 -4.582 1.423 1.00 0.00 C ATOM 58 C GLN A 5 -3.872 -3.229 0.969 1.00 0.00 C ATOM 59 O GLN A 5 -2.717 -2.893 1.225 1.00 0.00 O ATOM 60 CB GLN A 5 -4.420 -5.562 0.248 1.00 0.00 C ATOM 61 CG GLN A 5 -4.313 -7.018 0.671 1.00 0.00 C ATOM 62 CD GLN A 5 -2.876 -7.493 0.769 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.302 -7.975 -0.206 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.288 -7.359 1.952 1.00 0.00 N ATOM 0 H GLN A 5 -6.492 -4.845 1.397 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.760 -4.969 2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.338 -5.425 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.591 -5.324 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.802 -7.149 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.850 -7.641 -0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.802 -6.953 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.322 -7.662 2.079 1.00 0.00 H new ATOM 73 N ARG A 6 -4.718 -2.457 0.294 1.00 0.00 N ATOM 74 CA ARG A 6 -4.331 -1.142 -0.196 1.00 0.00 C ATOM 75 C ARG A 6 -3.882 -0.245 0.952 1.00 0.00 C ATOM 76 O ARG A 6 -2.909 0.500 0.830 1.00 0.00 O ATOM 77 CB ARG A 6 -5.496 -0.489 -0.941 1.00 0.00 C ATOM 78 CG ARG A 6 -5.464 -0.720 -2.442 1.00 0.00 C ATOM 79 CD ARG A 6 -4.868 0.470 -3.179 1.00 0.00 C ATOM 80 NE ARG A 6 -5.683 0.869 -4.324 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.740 0.190 -5.467 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.029 -0.920 -5.623 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.508 0.623 -6.457 1.00 0.00 N ATOM 0 H ARG A 6 -5.678 -2.722 0.074 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.495 -1.270 -0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.434 -0.876 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.485 0.583 -0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.880 -1.614 -2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.476 -0.904 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.772 1.311 -2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.863 0.220 -3.519 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.242 1.719 -4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.435 -1.256 -4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.076 -1.437 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.055 1.476 -6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.552 0.103 -7.333 1.00 0.00 H new ATOM 97 N GLN A 7 -4.600 -0.323 2.066 1.00 0.00 N ATOM 98 CA GLN A 7 -4.283 0.481 3.241 1.00 0.00 C ATOM 99 C GLN A 7 -2.855 0.225 3.709 1.00 0.00 C ATOM 100 O GLN A 7 -2.201 1.114 4.256 1.00 0.00 O ATOM 101 CB GLN A 7 -5.267 0.177 4.374 1.00 0.00 C ATOM 102 CG GLN A 7 -5.666 1.403 5.177 1.00 0.00 C ATOM 103 CD GLN A 7 -6.260 1.048 6.527 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.191 0.248 6.616 1.00 0.00 O ATOM 105 NE2 GLN A 7 -5.723 1.644 7.585 1.00 0.00 N ATOM 0 H GLN A 7 -5.407 -0.936 2.181 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.371 1.532 2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.163 -0.279 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.821 -0.557 5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.791 2.037 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.390 1.986 4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.952 2.301 7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.081 1.445 8.519 1.00 0.00 H new ATOM 114 N ALA A 8 -2.375 -0.995 3.493 1.00 0.00 N ATOM 115 CA ALA A 8 -1.029 -1.367 3.892 1.00 0.00 C ATOM 116 C ALA A 8 0.011 -0.630 3.057 1.00 0.00 C ATOM 117 O ALA A 8 0.886 0.049 3.592 1.00 0.00 O ATOM 118 CB ALA A 8 -0.839 -2.872 3.774 1.00 0.00 C ATOM 0 H ALA A 8 -2.902 -1.743 3.042 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.891 -1.078 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.174 -3.136 4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.554 -3.381 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.001 -3.179 2.741 1.00 0.00 H new ATOM 124 N ARG A 9 -0.094 -0.771 1.739 1.00 0.00 N ATOM 125 CA ARG A 9 0.834 -0.123 0.827 1.00 0.00 C ATOM 126 C ARG A 9 0.734 1.395 0.936 1.00 0.00 C ATOM 127 O ARG A 9 1.749 2.090 0.998 1.00 0.00 O ATOM 128 CB ARG A 9 0.563 -0.568 -0.613 1.00 0.00 C ATOM 129 CG ARG A 9 -0.856 -0.288 -1.083 1.00 0.00 C ATOM 130 CD ARG A 9 -1.060 -0.720 -2.527 1.00 0.00 C ATOM 131 NE ARG A 9 -1.561 -2.089 -2.626 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.781 -3.167 -2.672 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.540 -3.046 -2.632 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.325 -4.374 -2.762 1.00 0.00 N ATOM 0 H ARG A 9 -0.814 -1.330 1.281 1.00 0.00 H new ATOM 0 HA ARG A 9 1.845 -0.420 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.263 -0.062 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.760 -1.637 -0.697 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.563 -0.814 -0.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.069 0.777 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.762 -0.042 -3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.116 -0.640 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.571 -2.227 -2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.966 -2.121 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.130 -3.878 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.339 -4.475 -2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.729 -5.201 -2.797 1.00 0.00 H new ATOM 148 N LEU A 10 -0.494 1.903 0.956 1.00 0.00 N ATOM 149 CA LEU A 10 -0.729 3.336 1.056 1.00 0.00 C ATOM 150 C LEU A 10 -0.075 3.914 2.307 1.00 0.00 C ATOM 151 O LEU A 10 0.344 5.072 2.322 1.00 0.00 O ATOM 152 CB LEU A 10 -2.232 3.625 1.069 1.00 0.00 C ATOM 153 CG LEU A 10 -2.815 4.059 -0.275 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.401 2.865 -1.013 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.872 5.137 -0.078 1.00 0.00 C ATOM 0 H LEU A 10 -1.343 1.340 0.904 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.280 3.814 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.756 2.730 1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.431 4.405 1.804 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.009 4.476 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.812 3.193 -1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.619 2.126 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.193 2.419 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.275 5.433 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.676 4.748 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.422 6.003 0.408 1.00 0.00 H new