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=-0.00965 X(o=-0.0097,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.639 5.245 0.502 1.00 0.00 N ATOM 25 CA HIS A 3 2.521 4.239 1.080 1.00 0.00 C ATOM 26 C HIS A 3 1.715 3.139 1.765 1.00 0.00 C ATOM 27 O HIS A 3 2.123 1.979 1.788 1.00 0.00 O ATOM 28 CB HIS A 3 3.479 4.882 2.081 1.00 0.00 C ATOM 29 CG HIS A 3 4.807 4.184 2.187 1.00 0.00 C ATOM 30 ND1 HIS A 3 6.012 4.859 2.076 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.087 2.867 2.394 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.976 3.960 2.214 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.465 2.741 2.409 1.00 0.00 N ATOM 0 HA HIS A 3 3.100 3.793 0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.647 5.920 1.793 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.007 4.896 3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.369 2.071 2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.032 4.183 2.174 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.992 1.878 2.544 1.00 0.00 H new ATOM 41 N TRP A 4 0.570 3.514 2.324 1.00 0.00 N ATOM 42 CA TRP A 4 -0.293 2.559 3.012 1.00 0.00 C ATOM 43 C TRP A 4 -0.796 1.489 2.049 1.00 0.00 C ATOM 44 O TRP A 4 -0.783 0.301 2.365 1.00 0.00 O ATOM 45 CB TRP A 4 -1.478 3.282 3.655 1.00 0.00 C ATOM 46 CG TRP A 4 -2.080 2.529 4.802 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.962 2.828 6.130 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.894 1.355 4.724 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.653 1.909 6.882 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.234 0.996 6.043 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.370 0.573 3.669 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.027 -0.112 6.331 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.156 -0.527 3.956 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.478 -0.861 5.278 1.00 0.00 C ATOM 0 H TRP A 4 0.217 4.471 2.315 1.00 0.00 H new ATOM 0 HA TRP A 4 0.293 2.073 3.792 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.151 4.262 4.004 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.244 3.452 2.899 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.407 3.664 6.530 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.722 1.907 7.900 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.128 0.824 2.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.277 -0.371 7.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.528 -1.139 3.148 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.094 -1.727 5.470 1.00 0.00 H new ATOM 65 N ALA A 5 -1.240 1.919 0.872 1.00 0.00 N ATOM 66 CA ALA A 5 -1.746 0.997 -0.138 1.00 0.00 C ATOM 67 C ALA A 5 -0.707 -0.067 -0.478 1.00 0.00 C ATOM 68 O ALA A 5 -1.048 -1.226 -0.717 1.00 0.00 O ATOM 69 CB ALA A 5 -2.155 1.759 -1.390 1.00 0.00 C ATOM 0 H ALA A 5 -1.259 2.900 0.594 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.623 0.494 0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.531 1.059 -2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.936 2.477 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.291 2.288 -1.792 1.00 0.00 H new ATOM 75 N VAL A 6 0.560 0.335 -0.499 1.00 0.00 N ATOM 76 CA VAL A 6 1.649 -0.586 -0.810 1.00 0.00 C ATOM 77 C VAL A 6 1.630 -1.790 0.122 1.00 0.00 C ATOM 78 O VAL A 6 1.937 -2.910 -0.287 1.00 0.00 O ATOM 79 CB VAL A 6 3.016 0.111 -0.707 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.140 -0.872 -1.005 1.00 0.00 C ATOM 81 CG2 VAL A 6 3.079 1.305 -1.646 1.00 0.00 C ATOM 0 H VAL A 6 0.858 1.291 -0.305 1.00 0.00 H new ATOM 0 HA VAL A 6 1.499 -0.923 -1.836 1.00 0.00 H new ATOM 0 HB VAL A 6 3.143 0.474 0.313 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.100 -0.361 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.106 -1.692 -0.288 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.020 -1.267 -2.014 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.054 1.785 -1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.930 0.969 -2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.298 2.018 -1.381 1.00 0.00 H new ATOM 91 N GLY A 7 1.270 -1.556 1.380 1.00 0.00 N ATOM 92 CA GLY A 7 1.220 -2.631 2.351 1.00 0.00 C ATOM 93 C GLY A 7 0.263 -3.736 1.945 1.00 0.00 C ATOM 94 O GLY A 7 0.550 -4.918 2.138 1.00 0.00 O ATOM 0 H GLY A 7 1.012 -0.639 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.219 -3.048 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.917 -2.229 3.318 1.00 0.00 H new ATOM 98 N HIS A 8 -0.877 -3.351 1.381 1.00 0.00 N ATOM 99 CA HIS A 8 -1.880 -4.317 0.946 1.00 0.00 C ATOM 100 C HIS A 8 -1.525 -4.891 -0.421 1.00 0.00 C ATOM 101 O HIS A 8 -1.329 -6.099 -0.567 1.00 0.00 O ATOM 102 CB HIS A 8 -3.260 -3.664 0.895 1.00 0.00 C ATOM 103 CG HIS A 8 -4.399 -4.629 1.081 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.627 -4.239 1.588 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.464 -5.964 0.816 1.00 0.00 C ATOM 106 CE1 HIS A 8 -6.394 -5.319 1.621 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.735 -6.384 1.164 1.00 0.00 N ATOM 0 H HIS A 8 -1.130 -2.377 1.214 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.899 -5.133 1.669 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.317 -2.897 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.377 -3.160 -0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.673 -6.578 0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.416 -5.334 1.971 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.101 -7.333 1.086 1.00 0.00 H new ATOM 115 N LEU A 9 -1.443 -4.020 -1.420 1.00 0.00 N ATOM 116 CA LEU A 9 -1.112 -4.440 -2.777 1.00 0.00 C ATOM 117 C LEU A 9 0.168 -5.270 -2.793 1.00 0.00 C ATOM 118 O LEU A 9 0.140 -6.465 -3.087 1.00 0.00 O ATOM 119 CB LEU A 9 -0.953 -3.220 -3.686 1.00 0.00 C ATOM 120 CG LEU A 9 -2.206 -2.365 -3.887 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.838 -1.006 -4.462 1.00 0.00 C ATOM 122 CD2 LEU A 9 -3.199 -3.078 -4.793 1.00 0.00 C ATOM 0 H LEU A 9 -1.601 -3.018 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.929 -5.058 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.167 -2.586 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.610 -3.562 -4.663 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.677 -2.211 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.742 -0.412 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.165 -0.491 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.343 -1.140 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.084 -2.455 -4.925 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.738 -3.263 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.487 -4.027 -4.341 1.00 0.00 H new ATOM 134 N MET A 10 1.287 -4.629 -2.474 1.00 0.00 N ATOM 135 CA MET A 10 2.577 -5.309 -2.448 1.00 0.00 C ATOM 136 C MET A 10 2.666 -6.259 -1.258 1.00 0.00 C ATOM 137 O MET A 10 2.721 -5.769 -0.142 1.00 0.00 O ATOM 138 CB MET A 10 3.715 -4.288 -2.389 1.00 0.00 C ATOM 139 CG MET A 10 5.080 -4.883 -2.691 1.00 0.00 C ATOM 140 SD MET A 10 6.430 -3.907 -2.001 1.00 0.00 S ATOM 141 CE MET A 10 7.817 -4.531 -2.948 1.00 0.00 C ATOM 0 H MET A 10 1.327 -3.639 -2.230 1.00 0.00 H new ATOM 0 HA MET A 10 2.671 -5.893 -3.364 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.511 -3.487 -3.100 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.736 -3.836 -1.397 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.127 -5.896 -2.291 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.208 -4.961 -3.771 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.729 -4.023 -2.635 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.922 -5.602 -2.777 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.645 -4.348 -4.009 1.00 0.00 H new