USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 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 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.158 K(o=-0.16,f=-0.77) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.988 5.109 0.357 1.00 0.00 N ATOM 25 CA HIS A 3 2.701 3.950 0.883 1.00 0.00 C ATOM 26 C HIS A 3 1.764 3.053 1.686 1.00 0.00 C ATOM 27 O HIS A 3 1.985 1.847 1.794 1.00 0.00 O ATOM 28 CB HIS A 3 3.872 4.400 1.757 1.00 0.00 C ATOM 29 CG HIS A 3 4.774 3.273 2.182 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.661 2.656 3.417 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.799 2.674 1.511 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.596 1.717 3.469 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.307 1.691 2.341 1.00 0.00 N ATOM 0 HA HIS A 3 3.086 3.377 0.040 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.459 5.138 1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.482 4.897 2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.148 2.921 0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.760 1.061 4.312 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.082 1.063 2.129 1.00 0.00 H new ATOM 41 N TRP A 4 0.718 3.650 2.246 1.00 0.00 N ATOM 42 CA TRP A 4 -0.251 2.905 3.040 1.00 0.00 C ATOM 43 C TRP A 4 -0.882 1.786 2.219 1.00 0.00 C ATOM 44 O TRP A 4 -1.000 0.653 2.684 1.00 0.00 O ATOM 45 CB TRP A 4 -1.339 3.843 3.566 1.00 0.00 C ATOM 46 CG TRP A 4 -1.974 3.363 4.836 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.753 3.844 6.095 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.932 2.308 4.970 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.516 3.151 7.004 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.249 2.204 6.339 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.554 1.441 4.068 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.159 1.267 6.823 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.457 0.513 4.549 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.752 0.432 5.917 1.00 0.00 C ATOM 0 H TRP A 4 0.520 4.647 2.165 1.00 0.00 H new ATOM 0 HA TRP A 4 0.275 2.459 3.884 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.908 4.830 3.734 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.110 3.958 2.804 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.078 4.650 6.340 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.534 3.315 8.011 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.332 1.496 3.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.388 1.202 7.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.944 -0.161 3.860 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.462 -0.305 6.262 1.00 0.00 H new ATOM 65 N ALA A 5 -1.286 2.110 0.995 1.00 0.00 N ATOM 66 CA ALA A 5 -1.902 1.132 0.108 1.00 0.00 C ATOM 67 C ALA A 5 -0.916 0.029 -0.262 1.00 0.00 C ATOM 68 O ALA A 5 -1.299 -1.129 -0.429 1.00 0.00 O ATOM 69 CB ALA A 5 -2.429 1.813 -1.145 1.00 0.00 C ATOM 0 H ALA A 5 -1.197 3.044 0.595 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.738 0.674 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.886 1.070 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.173 2.560 -0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.606 2.299 -1.669 1.00 0.00 H new ATOM 75 N VAL A 6 0.355 0.396 -0.388 1.00 0.00 N ATOM 76 CA VAL A 6 1.398 -0.563 -0.738 1.00 0.00 C ATOM 77 C VAL A 6 1.421 -1.729 0.243 1.00 0.00 C ATOM 78 O VAL A 6 1.855 -2.830 -0.096 1.00 0.00 O ATOM 79 CB VAL A 6 2.785 0.102 -0.763 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.854 -0.907 -1.156 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.790 1.291 -1.713 1.00 0.00 C ATOM 0 H VAL A 6 0.688 1.351 -0.253 1.00 0.00 H new ATOM 0 HA VAL A 6 1.166 -0.936 -1.736 1.00 0.00 H new ATOM 0 HB VAL A 6 3.012 0.465 0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.828 -0.419 -1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.867 -1.724 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.634 -1.303 -2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.779 1.749 -1.718 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.541 0.954 -2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.053 2.023 -1.383 1.00 0.00 H new ATOM 91 N GLY A 7 0.952 -1.482 1.461 1.00 0.00 N ATOM 92 CA GLY A 7 0.928 -2.521 2.474 1.00 0.00 C ATOM 93 C GLY A 7 0.166 -3.752 2.023 1.00 0.00 C ATOM 94 O GLY A 7 0.406 -4.854 2.515 1.00 0.00 O ATOM 0 H GLY A 7 0.587 -0.579 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.950 -2.802 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.472 -2.128 3.383 1.00 0.00 H new ATOM 98 N HIS A 8 -0.757 -3.563 1.085 1.00 0.00 N ATOM 99 CA HIS A 8 -1.559 -4.668 0.569 1.00 0.00 C ATOM 100 C HIS A 8 -0.867 -5.333 -0.617 1.00 0.00 C ATOM 101 O HIS A 8 -0.960 -6.547 -0.801 1.00 0.00 O ATOM 102 CB HIS A 8 -2.945 -4.170 0.153 1.00 0.00 C ATOM 103 CG HIS A 8 -3.827 -3.822 1.320 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.316 -3.490 2.564 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.186 -3.764 1.400 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.349 -3.243 3.356 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.500 -3.395 2.697 1.00 0.00 N ATOM 0 H HIS A 8 -0.968 -2.657 0.667 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.670 -5.406 1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.832 -3.292 -0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.434 -4.937 -0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.886 -3.967 0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.270 -2.957 4.395 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.437 -3.264 3.078 1.00 0.00 H new ATOM 115 N LEU A 9 -0.174 -4.531 -1.418 1.00 0.00 N ATOM 116 CA LEU A 9 0.532 -5.042 -2.587 1.00 0.00 C ATOM 117 C LEU A 9 1.755 -5.854 -2.172 1.00 0.00 C ATOM 118 O LEU A 9 1.885 -7.024 -2.529 1.00 0.00 O ATOM 119 CB LEU A 9 0.959 -3.887 -3.495 1.00 0.00 C ATOM 120 CG LEU A 9 -0.164 -2.972 -3.989 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.407 -1.668 -4.523 1.00 0.00 C ATOM 122 CD2 LEU A 9 -0.991 -3.672 -5.056 1.00 0.00 C ATOM 0 H LEU A 9 -0.086 -3.524 -1.279 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.148 -5.695 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.687 -3.279 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.470 -4.303 -4.363 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.816 -2.741 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.406 -1.030 -4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.955 -1.159 -3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.082 -1.879 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.785 -3.007 -5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.351 -3.934 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.431 -4.578 -4.639 1.00 0.00 H new ATOM 134 N MET A 10 2.647 -5.226 -1.414 1.00 0.00 N ATOM 135 CA MET A 10 3.857 -5.892 -0.946 1.00 0.00 C ATOM 136 C MET A 10 3.557 -6.787 0.252 1.00 0.00 C ATOM 137 O MET A 10 3.238 -7.945 0.038 1.00 0.00 O ATOM 138 CB MET A 10 4.923 -4.859 -0.573 1.00 0.00 C ATOM 139 CG MET A 10 5.419 -4.045 -1.756 1.00 0.00 C ATOM 140 SD MET A 10 6.529 -4.979 -2.826 1.00 0.00 S ATOM 141 CE MET A 10 8.121 -4.359 -2.287 1.00 0.00 C ATOM 0 H MET A 10 2.555 -4.257 -1.110 1.00 0.00 H new ATOM 0 HA MET A 10 4.235 -6.515 -1.756 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.515 -4.182 0.178 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.769 -5.371 -0.114 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.565 -3.700 -2.338 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.935 -3.157 -1.390 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.913 -4.844 -2.858 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.165 -3.282 -2.447 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.255 -4.574 -1.227 1.00 0.00 H new