USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 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 HE2:sc= -0.105 X(o=-0.1,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.259 1.606 -6.042 1.00 0.00 N ATOM 25 CA HIS A 3 -0.368 1.747 -4.900 1.00 0.00 C ATOM 26 C HIS A 3 1.068 1.894 -5.406 1.00 0.00 C ATOM 27 O HIS A 3 1.342 1.631 -6.575 1.00 0.00 O ATOM 28 CB HIS A 3 -0.501 0.523 -3.980 1.00 0.00 C ATOM 29 CG HIS A 3 0.018 -0.760 -4.585 1.00 0.00 C ATOM 30 ND1 HIS A 3 -0.509 -1.282 -5.767 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.023 -1.584 -4.152 1.00 0.00 C ATOM 32 CE1 HIS A 3 0.215 -2.377 -6.012 1.00 0.00 C ATOM 33 NE2 HIS A 3 1.146 -2.603 -5.073 1.00 0.00 N ATOM 0 HA HIS A 3 -0.635 2.634 -4.325 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.037 0.719 -3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.551 0.391 -3.718 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -1.279 -0.909 -6.322 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.611 -1.459 -3.255 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.067 -3.012 -6.873 1.00 0.00 H new ATOM 41 N PHE A 4 1.997 2.290 -4.529 1.00 0.00 N ATOM 42 CA PHE A 4 3.411 2.309 -4.872 1.00 0.00 C ATOM 43 C PHE A 4 3.982 0.897 -4.737 1.00 0.00 C ATOM 44 O PHE A 4 3.626 0.172 -3.810 1.00 0.00 O ATOM 45 CB PHE A 4 4.174 3.305 -3.996 1.00 0.00 C ATOM 46 CG PHE A 4 5.612 3.482 -4.442 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.899 4.280 -5.566 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.635 2.716 -3.852 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.204 4.328 -6.084 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.939 2.758 -4.375 1.00 0.00 C ATOM 51 CZ PHE A 4 8.223 3.562 -5.493 1.00 0.00 C ATOM 0 H PHE A 4 1.789 2.600 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 4 3.526 2.638 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.667 4.270 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.157 2.963 -2.961 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.114 4.857 -6.031 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.418 2.095 -2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.424 4.954 -6.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.723 2.173 -3.918 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.224 3.591 -5.897 1.00 0.00 H new ATOM 61 N GLY A 5 4.865 0.513 -5.664 1.00 0.00 N ATOM 62 CA GLY A 5 5.465 -0.808 -5.720 1.00 0.00 C ATOM 63 C GLY A 5 6.854 -0.739 -6.359 1.00 0.00 C ATOM 64 O GLY A 5 7.405 0.350 -6.516 1.00 0.00 O ATOM 0 H GLY A 5 5.184 1.132 -6.409 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.541 -1.222 -4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.827 -1.480 -6.294 1.00 0.00 H new ATOM 68 N PRO A 6 7.440 -1.892 -6.723 1.00 0.00 N ATOM 69 CA PRO A 6 8.788 -1.969 -7.269 1.00 0.00 C ATOM 70 C PRO A 6 8.890 -1.290 -8.637 1.00 0.00 C ATOM 71 O PRO A 6 9.916 -0.684 -8.939 1.00 0.00 O ATOM 72 CB PRO A 6 9.123 -3.462 -7.337 1.00 0.00 C ATOM 73 CG PRO A 6 7.754 -4.133 -7.443 1.00 0.00 C ATOM 74 CD PRO A 6 6.856 -3.219 -6.611 1.00 0.00 C ATOM 0 HA PRO A 6 9.502 -1.436 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.751 -3.693 -8.198 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.664 -3.792 -6.450 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.416 -4.198 -8.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.771 -5.149 -7.049 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.832 -3.230 -6.984 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.820 -3.545 -5.572 1.00 0.00 H new ATOM 82 N LEU A 7 7.824 -1.358 -9.445 1.00 0.00 N ATOM 83 CA LEU A 7 7.771 -0.746 -10.766 1.00 0.00 C ATOM 84 C LEU A 7 7.024 0.585 -10.657 1.00 0.00 C ATOM 85 O LEU A 7 5.991 0.788 -11.294 1.00 0.00 O ATOM 86 CB LEU A 7 7.102 -1.709 -11.760 1.00 0.00 C ATOM 87 CG LEU A 7 7.801 -3.076 -11.872 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.028 -3.953 -12.863 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.257 -2.949 -12.336 1.00 0.00 C ATOM 0 H LEU A 7 6.966 -1.848 -9.190 1.00 0.00 H new ATOM 0 HA LEU A 7 8.775 -0.546 -11.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.066 -1.865 -11.458 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.080 -1.242 -12.744 1.00 0.00 H new ATOM 0 HG LEU A 7 7.811 -3.527 -10.880 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.517 -4.924 -12.948 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.007 -4.091 -12.507 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.010 -3.469 -13.840 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.706 -3.940 -12.399 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.286 -2.474 -13.317 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.815 -2.343 -11.622 1.00 0.00 H new ATOM 101 N GLY A 8 7.571 1.494 -9.841 1.00 0.00 N ATOM 102 CA GLY A 8 7.028 2.826 -9.627 1.00 0.00 C ATOM 103 C GLY A 8 5.624 2.751 -9.033 1.00 0.00 C ATOM 104 O GLY A 8 5.402 2.036 -8.058 1.00 0.00 O ATOM 0 H GLY A 8 8.419 1.314 -9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.681 3.386 -8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.999 3.368 -10.572 1.00 0.00 H new ATOM 108 N TRP A 9 4.675 3.475 -9.636 1.00 0.00 N ATOM 109 CA TRP A 9 3.274 3.428 -9.252 1.00 0.00 C ATOM 110 C TRP A 9 2.602 2.260 -9.973 1.00 0.00 C ATOM 111 O TRP A 9 2.427 2.301 -11.190 1.00 0.00 O ATOM 112 CB TRP A 9 2.604 4.765 -9.577 1.00 0.00 C ATOM 113 CG TRP A 9 1.207 4.899 -9.057 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.081 4.889 -9.803 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.768 5.053 -7.674 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.021 5.046 -8.990 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.655 5.143 -7.662 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.427 5.135 -6.429 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.385 5.301 -6.474 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.704 5.295 -5.232 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.699 5.373 -5.252 1.00 0.00 C ATOM 0 H TRP A 9 4.867 4.112 -10.409 1.00 0.00 H new ATOM 0 HA TRP A 9 3.176 3.268 -8.178 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.211 5.571 -9.165 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.590 4.897 -10.659 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.049 4.775 -10.876 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.983 5.085 -9.326 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.505 5.074 -6.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.463 5.366 -6.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.231 5.358 -4.292 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.248 5.488 -4.329 1.00 0.00 H new ATOM 132 N VAL A 10 2.243 1.217 -9.218 1.00 0.00 N ATOM 133 CA VAL A 10 1.680 -0.023 -9.730 1.00 0.00 C ATOM 134 C VAL A 10 0.163 0.014 -9.546 1.00 0.00 C ATOM 135 O VAL A 10 -0.318 0.213 -8.433 1.00 0.00 O ATOM 136 CB VAL A 10 2.311 -1.214 -8.987 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.734 -2.545 -9.489 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.833 -1.232 -9.183 1.00 0.00 C ATOM 0 H VAL A 10 2.342 1.219 -8.203 1.00 0.00 H new ATOM 0 HA VAL A 10 1.897 -0.137 -10.792 1.00 0.00 H new ATOM 0 HB VAL A 10 2.079 -1.096 -7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.197 -3.370 -8.947 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.657 -2.561 -9.322 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.938 -2.651 -10.555 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.259 -2.082 -8.649 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.062 -1.319 -10.245 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.261 -0.308 -8.794 1.00 0.00 H new