USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 3 HIS : no HD1:sc= -0.0283 X(o=-0.028,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -0.653 1.782 -6.244 1.00 0.00 N ATOM 25 CA HIS A 3 0.112 1.888 -5.014 1.00 0.00 C ATOM 26 C HIS A 3 1.596 1.945 -5.377 1.00 0.00 C ATOM 27 O HIS A 3 1.974 1.623 -6.504 1.00 0.00 O ATOM 28 CB HIS A 3 -0.188 0.678 -4.120 1.00 0.00 C ATOM 29 CG HIS A 3 0.176 -0.635 -4.767 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.727 -1.325 -5.576 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.364 -1.318 -4.746 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.042 -2.377 -6.029 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.216 -2.420 -5.561 1.00 0.00 N ATOM 0 HA HIS A 3 -0.160 2.790 -4.465 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.360 0.780 -3.183 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.249 0.672 -3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.251 -1.044 -4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.455 -3.115 -6.700 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.921 -3.127 -5.767 1.00 0.00 H new ATOM 41 N PHE A 4 2.439 2.333 -4.415 1.00 0.00 N ATOM 42 CA PHE A 4 3.882 2.392 -4.596 1.00 0.00 C ATOM 43 C PHE A 4 4.466 0.976 -4.574 1.00 0.00 C ATOM 44 O PHE A 4 4.970 0.517 -3.551 1.00 0.00 O ATOM 45 CB PHE A 4 4.502 3.298 -3.526 1.00 0.00 C ATOM 46 CG PHE A 4 3.987 4.725 -3.570 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.324 5.558 -4.654 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.125 5.203 -2.564 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.796 6.858 -4.736 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.609 6.509 -2.641 1.00 0.00 C ATOM 51 CZ PHE A 4 2.938 7.334 -3.730 1.00 0.00 C ATOM 0 H PHE A 4 2.131 2.616 -3.485 1.00 0.00 H new ATOM 0 HA PHE A 4 4.121 2.826 -5.567 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.298 2.877 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.585 3.307 -3.651 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.990 5.197 -5.424 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.860 4.566 -1.733 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.050 7.492 -5.573 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.959 6.879 -1.862 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.532 8.333 -3.794 1.00 0.00 H new ATOM 61 N GLY A 5 4.381 0.293 -5.720 1.00 0.00 N ATOM 62 CA GLY A 5 4.895 -1.047 -5.943 1.00 0.00 C ATOM 63 C GLY A 5 6.342 -0.997 -6.445 1.00 0.00 C ATOM 64 O GLY A 5 7.005 0.031 -6.310 1.00 0.00 O ATOM 0 H GLY A 5 3.931 0.683 -6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.846 -1.619 -5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.270 -1.565 -6.671 1.00 0.00 H new ATOM 68 N PRO A 6 6.851 -2.100 -7.019 1.00 0.00 N ATOM 69 CA PRO A 6 8.242 -2.216 -7.432 1.00 0.00 C ATOM 70 C PRO A 6 8.569 -1.265 -8.585 1.00 0.00 C ATOM 71 O PRO A 6 9.613 -0.615 -8.560 1.00 0.00 O ATOM 72 CB PRO A 6 8.443 -3.686 -7.811 1.00 0.00 C ATOM 73 CG PRO A 6 7.042 -4.160 -8.191 1.00 0.00 C ATOM 74 CD PRO A 6 6.135 -3.340 -7.274 1.00 0.00 C ATOM 0 HA PRO A 6 8.923 -1.927 -6.632 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.140 -3.793 -8.642 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.848 -4.262 -6.979 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.825 -3.974 -9.243 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.920 -5.230 -8.025 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.172 -3.146 -7.747 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.932 -3.873 -6.345 1.00 0.00 H new ATOM 82 N LEU A 7 7.673 -1.162 -9.575 1.00 0.00 N ATOM 83 CA LEU A 7 7.841 -0.294 -10.733 1.00 0.00 C ATOM 84 C LEU A 7 7.041 0.996 -10.530 1.00 0.00 C ATOM 85 O LEU A 7 6.295 1.422 -11.410 1.00 0.00 O ATOM 86 CB LEU A 7 7.421 -1.042 -12.009 1.00 0.00 C ATOM 87 CG LEU A 7 8.160 -2.375 -12.225 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.637 -3.035 -13.506 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.677 -2.186 -12.335 1.00 0.00 C ATOM 0 H LEU A 7 6.800 -1.690 -9.588 1.00 0.00 H new ATOM 0 HA LEU A 7 8.889 -0.018 -10.845 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.349 -1.235 -11.968 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.596 -0.397 -12.870 1.00 0.00 H new ATOM 0 HG LEU A 7 7.969 -3.007 -11.358 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.156 -3.980 -13.666 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.567 -3.220 -13.409 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.816 -2.375 -14.355 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.154 -3.154 -12.487 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.902 -1.534 -13.179 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.055 -1.735 -11.417 1.00 0.00 H new ATOM 101 N GLY A 8 7.213 1.627 -9.361 1.00 0.00 N ATOM 102 CA GLY A 8 6.597 2.903 -9.039 1.00 0.00 C ATOM 103 C GLY A 8 5.103 2.740 -8.772 1.00 0.00 C ATOM 104 O GLY A 8 4.706 1.907 -7.962 1.00 0.00 O ATOM 0 H GLY A 8 7.792 1.254 -8.609 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.081 3.333 -8.162 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.748 3.601 -9.862 1.00 0.00 H new ATOM 108 N TRP A 9 4.277 3.550 -9.441 1.00 0.00 N ATOM 109 CA TRP A 9 2.844 3.617 -9.201 1.00 0.00 C ATOM 110 C TRP A 9 2.131 2.497 -9.968 1.00 0.00 C ATOM 111 O TRP A 9 1.600 2.721 -11.055 1.00 0.00 O ATOM 112 CB TRP A 9 2.358 5.026 -9.572 1.00 0.00 C ATOM 113 CG TRP A 9 0.987 5.404 -9.104 1.00 0.00 C ATOM 114 CD1 TRP A 9 -0.037 5.786 -9.899 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.482 5.496 -7.737 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.136 6.111 -9.131 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.870 5.947 -7.786 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.026 5.244 -6.458 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.645 6.125 -6.630 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.258 5.421 -5.293 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.076 5.857 -5.376 1.00 0.00 C ATOM 0 H TRP A 9 4.596 4.184 -10.174 1.00 0.00 H new ATOM 0 HA TRP A 9 2.608 3.454 -8.150 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.067 5.749 -9.169 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.387 5.122 -10.657 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.000 5.830 -10.977 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.028 6.431 -9.508 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.049 4.910 -6.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.668 6.464 -6.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.697 5.220 -4.327 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.661 5.985 -4.477 1.00 0.00 H new ATOM 132 N VAL A 10 2.143 1.284 -9.400 1.00 0.00 N ATOM 133 CA VAL A 10 1.673 0.058 -10.037 1.00 0.00 C ATOM 134 C VAL A 10 0.263 -0.264 -9.543 1.00 0.00 C ATOM 135 O VAL A 10 0.026 -0.241 -8.338 1.00 0.00 O ATOM 136 CB VAL A 10 2.632 -1.101 -9.701 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.148 -2.426 -10.304 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.043 -0.821 -10.228 1.00 0.00 C ATOM 0 H VAL A 10 2.492 1.130 -8.454 1.00 0.00 H new ATOM 0 HA VAL A 10 1.649 0.193 -11.118 1.00 0.00 H new ATOM 0 HB VAL A 10 2.651 -1.182 -8.614 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.849 -3.220 -10.047 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.163 -2.668 -9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.088 -2.332 -11.388 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.698 -1.655 -9.976 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.010 -0.700 -11.311 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.427 0.092 -9.772 1.00 0.00 H new