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 X(o=0,f=-0.007) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.151 1.355 -5.996 1.00 0.00 N ATOM 25 CA HIS A 3 -0.301 1.338 -4.812 1.00 0.00 C ATOM 26 C HIS A 3 1.151 1.434 -5.272 1.00 0.00 C ATOM 27 O HIS A 3 1.505 0.866 -6.303 1.00 0.00 O ATOM 28 CB HIS A 3 -0.542 0.061 -3.996 1.00 0.00 C ATOM 29 CG HIS A 3 -0.094 -1.203 -4.687 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.905 -1.855 -5.613 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.091 -1.883 -4.579 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.177 -2.890 -6.038 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.027 -2.954 -5.446 1.00 0.00 N ATOM 0 HA HIS A 3 -0.536 2.182 -4.164 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.019 0.147 -3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.605 -0.018 -3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.920 -1.628 -3.935 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.519 -3.599 -6.778 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.750 -3.655 -5.606 1.00 0.00 H new ATOM 41 N PHE A 4 1.996 2.152 -4.526 1.00 0.00 N ATOM 42 CA PHE A 4 3.398 2.275 -4.889 1.00 0.00 C ATOM 43 C PHE A 4 4.125 0.958 -4.610 1.00 0.00 C ATOM 44 O PHE A 4 3.835 0.286 -3.621 1.00 0.00 O ATOM 45 CB PHE A 4 4.049 3.455 -4.161 1.00 0.00 C ATOM 46 CG PHE A 4 5.384 3.840 -4.767 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.419 4.682 -5.894 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.570 3.235 -4.310 1.00 0.00 C ATOM 49 CE1 PHE A 4 6.637 4.942 -6.544 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.785 3.479 -4.974 1.00 0.00 C ATOM 51 CZ PHE A 4 7.820 4.335 -6.088 1.00 0.00 C ATOM 0 H PHE A 4 1.731 2.650 -3.676 1.00 0.00 H new ATOM 0 HA PHE A 4 3.474 2.481 -5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.378 4.313 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.190 3.198 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.507 5.130 -6.260 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.547 2.583 -3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.664 5.608 -7.394 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.693 3.008 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.755 4.526 -6.593 1.00 0.00 H new ATOM 61 N GLY A 5 5.056 0.589 -5.493 1.00 0.00 N ATOM 62 CA GLY A 5 5.795 -0.658 -5.417 1.00 0.00 C ATOM 63 C GLY A 5 7.055 -0.589 -6.284 1.00 0.00 C ATOM 64 O GLY A 5 7.480 0.502 -6.662 1.00 0.00 O ATOM 0 H GLY A 5 5.317 1.165 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.069 -0.862 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.163 -1.482 -5.748 1.00 0.00 H new ATOM 68 N PRO A 6 7.660 -1.749 -6.595 1.00 0.00 N ATOM 69 CA PRO A 6 8.891 -1.861 -7.368 1.00 0.00 C ATOM 70 C PRO A 6 8.850 -1.105 -8.698 1.00 0.00 C ATOM 71 O PRO A 6 9.801 -0.401 -9.031 1.00 0.00 O ATOM 72 CB PRO A 6 9.108 -3.363 -7.579 1.00 0.00 C ATOM 73 CG PRO A 6 8.443 -3.976 -6.348 1.00 0.00 C ATOM 74 CD PRO A 6 7.240 -3.060 -6.129 1.00 0.00 C ATOM 0 HA PRO A 6 9.717 -1.397 -6.828 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.648 -3.712 -8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.167 -3.615 -7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.140 -5.008 -6.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.111 -3.981 -5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.371 -3.414 -6.684 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.956 -3.030 -5.077 1.00 0.00 H new ATOM 82 N LEU A 7 7.746 -1.238 -9.445 1.00 0.00 N ATOM 83 CA LEU A 7 7.587 -0.641 -10.764 1.00 0.00 C ATOM 84 C LEU A 7 6.776 0.648 -10.631 1.00 0.00 C ATOM 85 O LEU A 7 5.701 0.783 -11.214 1.00 0.00 O ATOM 86 CB LEU A 7 6.919 -1.649 -11.714 1.00 0.00 C ATOM 87 CG LEU A 7 7.666 -2.989 -11.834 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.898 -3.906 -12.792 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.101 -2.810 -12.345 1.00 0.00 C ATOM 0 H LEU A 7 6.932 -1.771 -9.140 1.00 0.00 H new ATOM 0 HA LEU A 7 8.558 -0.389 -11.189 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.904 -1.841 -11.367 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.838 -1.200 -12.704 1.00 0.00 H new ATOM 0 HG LEU A 7 7.724 -3.429 -10.838 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.421 -4.858 -12.882 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.894 -4.079 -12.404 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.831 -3.434 -13.772 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.587 -3.783 -12.413 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.081 -2.345 -13.331 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.656 -2.174 -11.655 1.00 0.00 H new ATOM 101 N GLY A 8 7.312 1.600 -9.856 1.00 0.00 N ATOM 102 CA GLY A 8 6.690 2.890 -9.607 1.00 0.00 C ATOM 103 C GLY A 8 5.311 2.705 -8.977 1.00 0.00 C ATOM 104 O GLY A 8 5.169 1.962 -8.009 1.00 0.00 O ATOM 0 H GLY A 8 8.207 1.485 -9.380 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.322 3.484 -8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.598 3.443 -10.542 1.00 0.00 H new ATOM 108 N TRP A 9 4.291 3.350 -9.553 1.00 0.00 N ATOM 109 CA TRP A 9 2.903 3.116 -9.191 1.00 0.00 C ATOM 110 C TRP A 9 2.402 1.858 -9.895 1.00 0.00 C ATOM 111 O TRP A 9 2.330 1.816 -11.122 1.00 0.00 O ATOM 112 CB TRP A 9 2.056 4.344 -9.531 1.00 0.00 C ATOM 113 CG TRP A 9 2.249 5.482 -8.578 1.00 0.00 C ATOM 114 CD1 TRP A 9 3.004 6.582 -8.794 1.00 0.00 C ATOM 115 CD2 TRP A 9 1.730 5.615 -7.222 1.00 0.00 C ATOM 116 NE1 TRP A 9 2.986 7.390 -7.675 1.00 0.00 N ATOM 117 CE2 TRP A 9 2.217 6.836 -6.670 1.00 0.00 C ATOM 118 CE3 TRP A 9 0.904 4.821 -6.396 1.00 0.00 C ATOM 119 CZ2 TRP A 9 1.902 7.247 -5.367 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.576 5.228 -5.090 1.00 0.00 C ATOM 121 CH2 TRP A 9 1.077 6.436 -4.573 1.00 0.00 C ATOM 0 H TRP A 9 4.413 4.050 -10.285 1.00 0.00 H new ATOM 0 HA TRP A 9 2.819 2.955 -8.116 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.302 4.678 -10.539 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.004 4.060 -9.538 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.541 6.797 -9.706 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.477 8.281 -7.600 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.518 3.886 -6.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.290 8.177 -4.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.065 4.609 -4.480 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.827 6.739 -3.567 1.00 0.00 H new ATOM 132 N VAL A 10 2.050 0.844 -9.100 1.00 0.00 N ATOM 133 CA VAL A 10 1.583 -0.452 -9.557 1.00 0.00 C ATOM 134 C VAL A 10 0.059 -0.435 -9.461 1.00 0.00 C ATOM 135 O VAL A 10 -0.500 -0.489 -8.365 1.00 0.00 O ATOM 136 CB VAL A 10 2.211 -1.561 -8.693 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.750 -2.946 -9.167 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.745 -1.501 -8.747 1.00 0.00 C ATOM 0 H VAL A 10 2.087 0.914 -8.083 1.00 0.00 H new ATOM 0 HA VAL A 10 1.877 -0.654 -10.587 1.00 0.00 H new ATOM 0 HB VAL A 10 1.882 -1.399 -7.667 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.206 -3.715 -8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.665 -3.014 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.052 -3.095 -10.204 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.162 -2.295 -8.128 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.078 -1.630 -9.777 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.085 -0.535 -8.375 1.00 0.00 H new