USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 7 THR OG1 : rot 180:sc= -0.776 USER MOD Single : A 9 ASN : amide:sc= -0.699 K(o=-0.7,f=-1.2) USER MOD Single : A 12 HIS : no HD1:sc= -0.0073 X(o=-0.0073,f=-0.012) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 7.132 9.177 -2.590 1.00 0.00 N ATOM 58 CA GLU A 6 6.183 9.658 -1.592 1.00 0.00 C ATOM 59 C GLU A 6 4.771 9.164 -1.901 1.00 0.00 C ATOM 60 O GLU A 6 3.826 9.949 -1.968 1.00 0.00 O ATOM 61 CB GLU A 6 6.202 11.187 -1.538 1.00 0.00 C ATOM 62 CG GLU A 6 7.302 11.751 -0.654 1.00 0.00 C ATOM 63 CD GLU A 6 6.928 11.747 0.816 1.00 0.00 C ATOM 64 OE1 GLU A 6 6.065 10.932 1.206 1.00 0.00 O ATOM 65 OE2 GLU A 6 7.498 12.557 1.576 1.00 0.00 O ATOM 0 HA GLU A 6 6.481 9.263 -0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.324 11.576 -2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.238 11.541 -1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.212 11.167 -0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.526 12.771 -0.965 1.00 0.00 H new ATOM 72 N THR A 7 4.638 7.854 -2.085 1.00 0.00 N ATOM 73 CA THR A 7 3.343 7.253 -2.384 1.00 0.00 C ATOM 74 C THR A 7 3.358 5.757 -2.096 1.00 0.00 C ATOM 75 O THR A 7 3.533 4.941 -3.001 1.00 0.00 O ATOM 76 CB THR A 7 2.971 7.499 -3.848 1.00 0.00 C ATOM 77 OG1 THR A 7 3.616 8.658 -4.343 1.00 0.00 O ATOM 78 CG2 THR A 7 1.483 7.673 -4.066 1.00 0.00 C ATOM 0 H THR A 7 5.410 7.189 -2.032 1.00 0.00 H new ATOM 0 HA THR A 7 2.596 7.720 -1.742 1.00 0.00 H new ATOM 0 HB THR A 7 3.299 6.607 -4.382 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.366 8.796 -5.280 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.288 7.844 -5.125 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.960 6.773 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.128 8.527 -3.489 1.00 0.00 H new ATOM 83 N GLU A 8 3.174 5.402 -0.828 1.00 0.00 N ATOM 84 CA GLU A 8 3.167 4.002 -0.420 1.00 0.00 C ATOM 85 C GLU A 8 2.139 3.762 0.682 1.00 0.00 C ATOM 86 O GLU A 8 2.334 4.173 1.825 1.00 0.00 O ATOM 87 CB GLU A 8 4.556 3.582 0.063 1.00 0.00 C ATOM 88 CG GLU A 8 5.628 3.677 -1.011 1.00 0.00 C ATOM 89 CD GLU A 8 5.495 2.596 -2.065 1.00 0.00 C ATOM 90 OE1 GLU A 8 4.436 2.538 -2.726 1.00 0.00 O ATOM 91 OE2 GLU A 8 6.449 1.808 -2.231 1.00 0.00 O ATOM 0 H GLU A 8 3.028 6.064 -0.066 1.00 0.00 H new ATOM 0 HA GLU A 8 2.894 3.399 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.843 4.209 0.907 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.510 2.556 0.429 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.572 4.655 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.611 3.606 -0.545 1.00 0.00 H new ATOM 98 N ASN A 9 1.046 3.094 0.329 1.00 0.00 N ATOM 99 CA ASN A 9 -0.012 2.800 1.288 1.00 0.00 C ATOM 100 C ASN A 9 -0.602 4.085 1.859 1.00 0.00 C ATOM 101 O ASN A 9 -0.026 4.700 2.756 1.00 0.00 O ATOM 102 CB ASN A 9 0.528 1.926 2.422 1.00 0.00 C ATOM 103 CG ASN A 9 -0.556 1.510 3.398 1.00 0.00 C ATOM 104 OD1 ASN A 9 -1.119 0.421 3.291 1.00 0.00 O ATOM 105 ND2 ASN A 9 -0.855 2.380 4.356 1.00 0.00 N ATOM 0 H ASN A 9 0.870 2.746 -0.614 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.802 2.260 0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.994 1.036 2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.306 2.470 2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.577 2.156 5.041 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.362 3.272 4.407 1.00 0.00 H new ATOM 110 N PHE A 10 -1.756 4.484 1.333 1.00 0.00 N ATOM 111 CA PHE A 10 -2.425 5.697 1.790 1.00 0.00 C ATOM 112 C PHE A 10 -3.933 5.597 1.583 1.00 0.00 C ATOM 113 O PHE A 10 -4.713 5.817 2.510 1.00 0.00 O ATOM 114 CB PHE A 10 -1.878 6.917 1.048 1.00 0.00 C ATOM 115 CG PHE A 10 -1.766 6.718 -0.437 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.729 5.970 -0.973 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.698 7.277 -1.296 1.00 0.00 C ATOM 118 CE1 PHE A 10 -0.625 5.785 -2.338 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.598 7.095 -2.662 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.561 6.348 -3.184 1.00 0.00 C ATOM 0 H PHE A 10 -2.247 3.986 0.591 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.228 5.810 2.856 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.526 7.771 1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.895 7.164 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.005 5.527 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.512 7.862 -0.893 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.188 5.201 -2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.331 7.537 -3.321 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.482 6.204 -4.251 1.00 0.00 H new ATOM 130 N VAL A 11 -4.338 5.263 0.362 1.00 0.00 N ATOM 131 CA VAL A 11 -5.752 5.134 0.034 1.00 0.00 C ATOM 132 C VAL A 11 -5.968 4.119 -1.082 1.00 0.00 C ATOM 133 O VAL A 11 -6.839 3.254 -0.991 1.00 0.00 O ATOM 134 CB VAL A 11 -6.357 6.484 -0.392 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.867 6.373 -0.535 1.00 0.00 C ATOM 136 CG2 VAL A 11 -5.987 7.573 0.604 1.00 0.00 C ATOM 0 H VAL A 11 -3.706 5.077 -0.417 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.254 4.789 0.938 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.943 6.756 -1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.276 7.337 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.107 5.625 -1.291 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.302 6.077 0.420 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.423 8.520 0.286 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.370 7.310 1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.902 7.671 0.650 1.00 0.00 H new ATOM 140 N HIS A 12 -5.167 4.233 -2.135 1.00 0.00 N ATOM 141 CA HIS A 12 -5.267 3.327 -3.274 1.00 0.00 C ATOM 142 C HIS A 12 -4.578 1.996 -2.978 1.00 0.00 C ATOM 143 O HIS A 12 -5.213 0.942 -3.000 1.00 0.00 O ATOM 144 CB HIS A 12 -4.653 3.971 -4.518 1.00 0.00 C ATOM 145 CG HIS A 12 -5.661 4.615 -5.419 1.00 0.00 C ATOM 146 ND1 HIS A 12 -5.641 5.958 -5.734 1.00 0.00 N ATOM 147 CD2 HIS A 12 -6.726 4.093 -6.073 1.00 0.00 C ATOM 148 CE1 HIS A 12 -6.649 6.233 -6.542 1.00 0.00 C ATOM 149 NE2 HIS A 12 -7.321 5.119 -6.765 1.00 0.00 N ATOM 0 H HIS A 12 -4.441 4.944 -2.224 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.323 3.131 -3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.925 4.720 -4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.109 3.211 -5.079 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.047 3.062 -6.054 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.884 7.205 -6.951 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.148 5.034 -7.356 1.00 0.00 H new ATOM 158 N PRO A 13 -3.263 2.026 -2.699 1.00 0.00 N ATOM 159 CA PRO A 13 -2.491 0.817 -2.402 1.00 0.00 C ATOM 160 C PRO A 13 -2.742 0.287 -0.992 1.00 0.00 C ATOM 161 O PRO A 13 -2.257 -0.785 -0.629 1.00 0.00 O ATOM 162 CB PRO A 13 -1.044 1.285 -2.549 1.00 0.00 C ATOM 163 CG PRO A 13 -1.082 2.732 -2.199 1.00 0.00 C ATOM 164 CD PRO A 13 -2.425 3.241 -2.654 1.00 0.00 C ATOM 0 HA PRO A 13 -2.760 -0.009 -3.060 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.379 0.733 -1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.679 1.132 -3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.955 2.876 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.274 3.273 -2.692 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.828 3.980 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.362 3.720 -3.631 1.00 0.00 H new ATOM 172 N THR A 14 -3.498 1.041 -0.198 1.00 0.00 N ATOM 173 CA THR A 14 -3.806 0.639 1.170 1.00 0.00 C ATOM 174 C THR A 14 -4.493 -0.723 1.198 1.00 0.00 C ATOM 175 O THR A 14 -5.121 -1.133 0.222 1.00 0.00 O ATOM 176 CB THR A 14 -4.695 1.686 1.845 1.00 0.00 C ATOM 177 OG1 THR A 14 -4.887 1.374 3.213 1.00 0.00 O ATOM 178 CG2 THR A 14 -6.061 1.814 1.207 1.00 0.00 C ATOM 0 H THR A 14 -3.908 1.932 -0.479 1.00 0.00 H new ATOM 0 HA THR A 14 -2.867 0.562 1.718 1.00 0.00 H new ATOM 0 HB THR A 14 -4.167 2.632 1.726 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.456 2.056 3.627 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.639 2.573 1.734 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.949 2.104 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.580 0.857 1.264 1.00 0.00 H new ATOM 183 N GLY A 15 -4.371 -1.420 2.324 1.00 0.00 N ATOM 184 CA GLY A 15 -4.984 -2.727 2.457 1.00 0.00 C ATOM 185 C GLY A 15 -4.340 -3.562 3.546 1.00 0.00 C ATOM 186 O GLY A 15 -4.990 -4.415 4.150 1.00 0.00 O ATOM 0 H GLY A 15 -3.858 -1.102 3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.045 -2.607 2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.912 -3.257 1.507 1.00 0.00 H new