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=-0.13) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -0.960 1.776 -6.119 1.00 0.00 N ATOM 25 CA HIS A 3 -0.059 1.823 -4.978 1.00 0.00 C ATOM 26 C HIS A 3 1.381 1.992 -5.463 1.00 0.00 C ATOM 27 O HIS A 3 1.689 1.710 -6.620 1.00 0.00 O ATOM 28 CB HIS A 3 -0.202 0.517 -4.183 1.00 0.00 C ATOM 29 CG HIS A 3 -0.033 -0.711 -5.045 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.119 -1.293 -5.699 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.108 -1.385 -5.393 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.590 -2.283 -6.423 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.741 -2.381 -6.273 1.00 0.00 N ATOM 0 HA HIS A 3 -0.310 2.669 -4.338 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.539 0.500 -3.384 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.183 0.491 -3.709 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.108 -1.175 -5.043 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.170 -2.934 -7.060 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.358 -3.058 -6.721 1.00 0.00 H new ATOM 41 N PHE A 4 2.275 2.415 -4.563 1.00 0.00 N ATOM 42 CA PHE A 4 3.704 2.456 -4.829 1.00 0.00 C ATOM 43 C PHE A 4 4.269 1.040 -4.723 1.00 0.00 C ATOM 44 O PHE A 4 4.546 0.560 -3.625 1.00 0.00 O ATOM 45 CB PHE A 4 4.394 3.423 -3.859 1.00 0.00 C ATOM 46 CG PHE A 4 3.972 4.867 -4.047 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.432 5.590 -5.163 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.068 5.468 -3.149 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.983 6.902 -5.389 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.627 6.784 -3.371 1.00 0.00 C ATOM 51 CZ PHE A 4 3.078 7.499 -4.494 1.00 0.00 C ATOM 0 H PHE A 4 2.020 2.738 -3.630 1.00 0.00 H new ATOM 0 HA PHE A 4 3.890 2.826 -5.837 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.174 3.118 -2.836 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.474 3.348 -3.989 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.132 5.135 -5.848 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.714 4.918 -2.290 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.333 7.452 -6.250 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.940 7.247 -2.677 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.730 8.506 -4.669 1.00 0.00 H new ATOM 61 N GLY A 5 4.421 0.376 -5.873 1.00 0.00 N ATOM 62 CA GLY A 5 4.964 -0.966 -5.996 1.00 0.00 C ATOM 63 C GLY A 5 6.435 -0.913 -6.415 1.00 0.00 C ATOM 64 O GLY A 5 7.050 0.152 -6.372 1.00 0.00 O ATOM 0 H GLY A 5 4.158 0.779 -6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.869 -1.491 -5.046 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.391 -1.531 -6.731 1.00 0.00 H new ATOM 68 N PRO A 6 7.016 -2.053 -6.825 1.00 0.00 N ATOM 69 CA PRO A 6 8.414 -2.138 -7.224 1.00 0.00 C ATOM 70 C PRO A 6 8.691 -1.317 -8.486 1.00 0.00 C ATOM 71 O PRO A 6 9.743 -0.688 -8.582 1.00 0.00 O ATOM 72 CB PRO A 6 8.697 -3.630 -7.427 1.00 0.00 C ATOM 73 CG PRO A 6 7.325 -4.219 -7.750 1.00 0.00 C ATOM 74 CD PRO A 6 6.373 -3.354 -6.924 1.00 0.00 C ATOM 0 HA PRO A 6 9.074 -1.717 -6.466 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.405 -3.796 -8.239 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.126 -4.081 -6.532 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.102 -4.160 -8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.261 -5.270 -7.469 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.398 -3.274 -7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.207 -3.786 -5.937 1.00 0.00 H new ATOM 82 N LEU A 7 7.744 -1.297 -9.433 1.00 0.00 N ATOM 83 CA LEU A 7 7.866 -0.561 -10.685 1.00 0.00 C ATOM 84 C LEU A 7 7.105 0.764 -10.575 1.00 0.00 C ATOM 85 O LEU A 7 6.255 1.075 -11.409 1.00 0.00 O ATOM 86 CB LEU A 7 7.357 -1.428 -11.849 1.00 0.00 C ATOM 87 CG LEU A 7 8.070 -2.785 -11.976 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.456 -3.565 -13.144 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.578 -2.630 -12.208 1.00 0.00 C ATOM 0 H LEU A 7 6.862 -1.801 -9.344 1.00 0.00 H new ATOM 0 HA LEU A 7 8.912 -0.327 -10.885 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.289 -1.601 -11.720 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.480 -0.876 -12.781 1.00 0.00 H new ATOM 0 HG LEU A 7 7.935 -3.321 -11.037 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.956 -4.529 -13.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.394 -3.724 -12.957 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.581 -2.997 -14.066 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.037 -3.615 -12.291 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.749 -2.071 -13.128 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.022 -2.093 -11.370 1.00 0.00 H new ATOM 101 N GLY A 8 7.430 1.552 -9.543 1.00 0.00 N ATOM 102 CA GLY A 8 6.873 2.879 -9.338 1.00 0.00 C ATOM 103 C GLY A 8 5.404 2.788 -8.939 1.00 0.00 C ATOM 104 O GLY A 8 5.049 1.993 -8.072 1.00 0.00 O ATOM 0 H GLY A 8 8.096 1.275 -8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.435 3.399 -8.562 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.972 3.466 -10.251 1.00 0.00 H new ATOM 108 N TRP A 9 4.548 3.596 -9.574 1.00 0.00 N ATOM 109 CA TRP A 9 3.118 3.599 -9.314 1.00 0.00 C ATOM 110 C TRP A 9 2.469 2.438 -10.072 1.00 0.00 C ATOM 111 O TRP A 9 2.164 2.560 -11.257 1.00 0.00 O ATOM 112 CB TRP A 9 2.535 4.962 -9.702 1.00 0.00 C ATOM 113 CG TRP A 9 1.104 5.187 -9.322 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.085 5.397 -10.185 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.516 5.265 -7.988 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.084 5.621 -9.487 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.872 5.561 -8.125 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.013 5.125 -6.674 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.720 5.713 -7.017 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.167 5.258 -5.557 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.197 5.551 -5.726 1.00 0.00 C ATOM 0 H TRP A 9 4.837 4.267 -10.285 1.00 0.00 H new ATOM 0 HA TRP A 9 2.913 3.451 -8.254 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.141 5.741 -9.240 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.629 5.083 -10.781 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.173 5.390 -11.261 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.988 5.807 -9.922 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.061 4.912 -6.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.764 5.952 -7.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.569 5.134 -4.562 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.840 5.651 -4.864 1.00 0.00 H new ATOM 132 N VAL A 10 2.275 1.311 -9.378 1.00 0.00 N ATOM 133 CA VAL A 10 1.753 0.070 -9.933 1.00 0.00 C ATOM 134 C VAL A 10 0.267 -0.027 -9.593 1.00 0.00 C ATOM 135 O VAL A 10 -0.128 0.267 -8.467 1.00 0.00 O ATOM 136 CB VAL A 10 2.537 -1.121 -9.352 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.951 -2.464 -9.810 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.008 -1.060 -9.782 1.00 0.00 C ATOM 0 H VAL A 10 2.486 1.242 -8.382 1.00 0.00 H new ATOM 0 HA VAL A 10 1.869 0.053 -11.017 1.00 0.00 H new ATOM 0 HB VAL A 10 2.460 -1.051 -8.267 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.531 -3.280 -9.379 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.915 -2.541 -9.479 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.990 -2.526 -10.898 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.546 -1.910 -9.362 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.071 -1.093 -10.870 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.455 -0.134 -9.421 1.00 0.00 H new