USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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= -0.089 X(o=-0.089,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.416 K(o=-0.42,f=-1.5) USER MOD Single : A 10 MET CE :methyl -149:sc= -0.234 (180deg=-2.14!) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.712 6.298 -1.807 1.00 24.13 N ATOM 25 CA HIS A 3 1.682 6.439 -0.785 1.00 43.03 C ATOM 26 C HIS A 3 0.664 5.305 -0.880 1.00 3.52 C ATOM 27 O HIS A 3 0.480 4.543 0.069 1.00 70.01 O ATOM 28 CB HIS A 3 0.976 7.785 -0.923 1.00 4.23 C ATOM 29 CG HIS A 3 0.284 8.245 0.331 1.00 72.40 C ATOM 30 ND1 HIS A 3 -0.376 9.459 0.413 1.00 53.42 N ATOM 31 CD2 HIS A 3 0.169 7.627 1.540 1.00 30.23 C ATOM 32 CE1 HIS A 3 -0.867 9.553 1.641 1.00 42.12 C ATOM 33 NE2 HIS A 3 -0.564 8.469 2.359 1.00 31.52 N ATOM 0 HA HIS A 3 2.165 6.390 0.191 1.00 43.03 H new ATOM 0 HB2 HIS A 3 1.706 8.538 -1.220 1.00 4.23 H new ATOM 0 HB3 HIS A 3 0.243 7.718 -1.727 1.00 4.23 H new ATOM 0 HD2 HIS A 3 0.573 6.662 1.809 1.00 30.23 H new ATOM 0 HE1 HIS A 3 -1.436 10.393 2.011 1.00 42.12 H new ATOM 0 HE2 HIS A 3 -0.824 8.294 3.330 1.00 31.52 H new ATOM 41 N TRP A 4 0.008 5.201 -2.030 1.00 11.31 N ATOM 42 CA TRP A 4 -0.991 4.162 -2.248 1.00 43.13 C ATOM 43 C TRP A 4 -0.329 2.838 -2.616 1.00 53.42 C ATOM 44 O TRP A 4 0.886 2.687 -2.493 1.00 62.13 O ATOM 45 CB TRP A 4 -1.964 4.583 -3.350 1.00 0.43 C ATOM 46 CG TRP A 4 -1.417 4.388 -4.732 1.00 13.43 C ATOM 47 CD1 TRP A 4 -0.156 4.688 -5.164 1.00 0.03 C ATOM 48 CD2 TRP A 4 -2.113 3.851 -5.862 1.00 63.21 C ATOM 49 NE1 TRP A 4 -0.027 4.369 -6.495 1.00 12.21 N ATOM 50 CE2 TRP A 4 -1.214 3.854 -6.946 1.00 34.14 C ATOM 51 CE3 TRP A 4 -3.409 3.368 -6.063 1.00 44.31 C ATOM 52 CZ2 TRP A 4 -1.571 3.392 -8.210 1.00 21.41 C ATOM 53 CZ3 TRP A 4 -3.761 2.910 -7.319 1.00 53.01 C ATOM 54 CH2 TRP A 4 -2.845 2.925 -8.379 1.00 55.43 C ATOM 0 H TRP A 4 0.150 5.823 -2.826 1.00 11.31 H new ATOM 0 HA TRP A 4 -1.544 4.025 -1.319 1.00 43.13 H new ATOM 0 HB2 TRP A 4 -2.886 4.011 -3.248 1.00 0.43 H new ATOM 0 HB3 TRP A 4 -2.223 5.633 -3.214 1.00 0.43 H new ATOM 0 HD1 TRP A 4 0.624 5.113 -4.550 1.00 0.03 H new ATOM 0 HE1 TRP A 4 0.816 4.495 -7.056 1.00 12.21 H new ATOM 0 HE3 TRP A 4 -4.122 3.353 -5.252 1.00 44.31 H new ATOM 0 HZ2 TRP A 4 -0.866 3.402 -9.028 1.00 21.41 H new ATOM 0 HZ3 TRP A 4 -4.760 2.534 -7.486 1.00 53.01 H new ATOM 0 HH2 TRP A 4 -3.151 2.561 -9.348 1.00 55.43 H new ATOM 65 N ALA A 5 -1.136 1.885 -3.069 1.00 23.45 N ATOM 66 CA ALA A 5 -0.626 0.575 -3.457 1.00 52.10 C ATOM 67 C ALA A 5 -0.055 -0.170 -2.255 1.00 2.32 C ATOM 68 O ALA A 5 0.895 -0.943 -2.386 1.00 74.41 O ATOM 69 CB ALA A 5 0.431 0.719 -4.542 1.00 10.44 C ATOM 0 H ALA A 5 -2.144 1.995 -3.176 1.00 23.45 H new ATOM 0 HA ALA A 5 -1.458 -0.008 -3.852 1.00 52.10 H new ATOM 0 HB1 ALA A 5 0.802 -0.267 -4.821 1.00 10.44 H new ATOM 0 HB2 ALA A 5 -0.007 1.202 -5.415 1.00 10.44 H new ATOM 0 HB3 ALA A 5 1.256 1.325 -4.168 1.00 10.44 H new ATOM 75 N VAL A 6 -0.639 0.068 -1.085 1.00 32.41 N ATOM 76 CA VAL A 6 -0.188 -0.582 0.142 1.00 40.54 C ATOM 77 C VAL A 6 -1.011 -1.829 0.435 1.00 75.33 C ATOM 78 O VAL A 6 -1.111 -2.264 1.583 1.00 33.15 O ATOM 79 CB VAL A 6 -0.273 0.373 1.344 1.00 3.35 C ATOM 80 CG1 VAL A 6 0.592 1.604 1.114 1.00 42.13 C ATOM 81 CG2 VAL A 6 -1.717 0.769 1.610 1.00 73.02 C ATOM 0 H VAL A 6 -1.425 0.706 -0.960 1.00 32.41 H new ATOM 0 HA VAL A 6 0.853 -0.867 -0.012 1.00 40.54 H new ATOM 0 HB VAL A 6 0.105 -0.147 2.224 1.00 3.35 H new ATOM 0 HG11 VAL A 6 0.518 2.267 1.976 1.00 42.13 H new ATOM 0 HG12 VAL A 6 1.630 1.299 0.979 1.00 42.13 H new ATOM 0 HG13 VAL A 6 0.249 2.129 0.222 1.00 42.13 H new ATOM 0 HG21 VAL A 6 -1.757 1.445 2.464 1.00 73.02 H new ATOM 0 HG22 VAL A 6 -2.125 1.269 0.732 1.00 73.02 H new ATOM 0 HG23 VAL A 6 -2.305 -0.123 1.825 1.00 73.02 H new ATOM 91 N GLY A 7 -1.602 -2.404 -0.608 1.00 13.34 N ATOM 92 CA GLY A 7 -2.409 -3.597 -0.439 1.00 75.34 C ATOM 93 C GLY A 7 -2.088 -4.665 -1.466 1.00 51.44 C ATOM 94 O GLY A 7 -2.984 -5.359 -1.951 1.00 23.45 O ATOM 0 H GLY A 7 -1.536 -2.064 -1.567 1.00 13.34 H new ATOM 0 HA2 GLY A 7 -2.251 -4.000 0.561 1.00 75.34 H new ATOM 0 HA3 GLY A 7 -3.464 -3.332 -0.513 1.00 75.34 H new ATOM 98 N HIS A 8 -0.810 -4.796 -1.801 1.00 21.13 N ATOM 99 CA HIS A 8 -0.372 -5.786 -2.779 1.00 42.32 C ATOM 100 C HIS A 8 0.907 -6.478 -2.318 1.00 64.23 C ATOM 101 O HIS A 8 0.966 -7.706 -2.236 1.00 73.22 O ATOM 102 CB HIS A 8 -0.146 -5.124 -4.140 1.00 1.31 C ATOM 103 CG HIS A 8 -1.244 -4.173 -4.531 1.00 73.21 C ATOM 104 ND1 HIS A 8 -2.572 -4.561 -4.606 1.00 75.40 N ATOM 105 CD2 HIS A 8 -1.178 -2.853 -4.863 1.00 62.01 C ATOM 106 CE1 HIS A 8 -3.268 -3.496 -4.973 1.00 3.11 C ATOM 107 NE2 HIS A 8 -2.469 -2.440 -5.140 1.00 23.01 N ATOM 0 H HIS A 8 -0.058 -4.229 -1.410 1.00 21.13 H new ATOM 0 HA HIS A 8 -1.156 -6.537 -2.874 1.00 42.32 H new ATOM 0 HB2 HIS A 8 0.801 -4.585 -4.121 1.00 1.31 H new ATOM 0 HB3 HIS A 8 -0.057 -5.898 -4.902 1.00 1.31 H new ATOM 0 HD2 HIS A 8 -0.287 -2.244 -4.902 1.00 62.01 H new ATOM 0 HE1 HIS A 8 -4.338 -3.484 -5.118 1.00 3.11 H new ATOM 0 HE2 HIS A 8 -2.757 -1.502 -5.420 1.00 23.01 H new ATOM 115 N LEU A 9 1.929 -5.684 -2.019 1.00 54.34 N ATOM 116 CA LEU A 9 3.207 -6.219 -1.566 1.00 71.11 C ATOM 117 C LEU A 9 3.061 -6.905 -0.212 1.00 33.24 C ATOM 118 O LEU A 9 3.721 -7.908 0.062 1.00 12.41 O ATOM 119 CB LEU A 9 4.247 -5.101 -1.475 1.00 60.10 C ATOM 120 CG LEU A 9 5.610 -5.400 -2.102 1.00 34.25 C ATOM 121 CD1 LEU A 9 5.627 -4.985 -3.565 1.00 70.42 C ATOM 122 CD2 LEU A 9 6.717 -4.693 -1.332 1.00 62.43 C ATOM 0 H LEU A 9 1.897 -4.666 -2.082 1.00 54.34 H new ATOM 0 HA LEU A 9 3.541 -6.959 -2.293 1.00 71.11 H new ATOM 0 HB2 LEU A 9 3.837 -4.211 -1.952 1.00 60.10 H new ATOM 0 HB3 LEU A 9 4.399 -4.858 -0.423 1.00 60.10 H new ATOM 0 HG LEU A 9 5.786 -6.474 -2.049 1.00 34.25 H new ATOM 0 HD11 LEU A 9 6.604 -5.205 -3.994 1.00 70.42 H new ATOM 0 HD12 LEU A 9 4.859 -5.536 -4.108 1.00 70.42 H new ATOM 0 HD13 LEU A 9 5.429 -3.916 -3.642 1.00 70.42 H new ATOM 0 HD21 LEU A 9 7.680 -4.917 -1.791 1.00 62.43 H new ATOM 0 HD22 LEU A 9 6.545 -3.617 -1.354 1.00 62.43 H new ATOM 0 HD23 LEU A 9 6.719 -5.039 -0.298 1.00 62.43 H new ATOM 134 N MET A 10 2.192 -6.359 0.633 1.00 22.24 N ATOM 135 CA MET A 10 1.958 -6.921 1.958 1.00 62.12 C ATOM 136 C MET A 10 0.993 -8.100 1.885 1.00 62.32 C ATOM 137 O MET A 10 1.240 -9.155 2.472 1.00 11.43 O ATOM 138 CB MET A 10 1.402 -5.850 2.898 1.00 1.11 C ATOM 139 CG MET A 10 2.362 -4.696 3.140 1.00 22.42 C ATOM 140 SD MET A 10 1.698 -3.113 2.590 1.00 70.22 S ATOM 141 CE MET A 10 2.562 -2.905 1.036 1.00 41.13 C ATOM 0 H MET A 10 1.639 -5.528 0.423 1.00 22.24 H new ATOM 0 HA MET A 10 2.911 -7.278 2.348 1.00 62.12 H new ATOM 0 HB2 MET A 10 0.474 -5.459 2.481 1.00 1.11 H new ATOM 0 HB3 MET A 10 1.153 -6.311 3.854 1.00 1.11 H new ATOM 0 HG2 MET A 10 2.594 -4.638 4.203 1.00 22.42 H new ATOM 0 HG3 MET A 10 3.299 -4.893 2.620 1.00 22.42 H new ATOM 0 HE1 MET A 10 2.717 -1.843 0.845 1.00 41.13 H new ATOM 0 HE2 MET A 10 3.527 -3.410 1.086 1.00 41.13 H new ATOM 0 HE3 MET A 10 1.969 -3.336 0.229 1.00 41.13 H new