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=-0.016) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.854 5.036 0.210 1.00 0.00 N ATOM 25 CA HIS A 3 2.727 4.234 1.061 1.00 0.00 C ATOM 26 C HIS A 3 1.918 3.226 1.872 1.00 0.00 C ATOM 27 O HIS A 3 2.384 2.120 2.147 1.00 0.00 O ATOM 28 CB HIS A 3 3.529 5.135 2.000 1.00 0.00 C ATOM 29 CG HIS A 3 4.735 5.762 1.355 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.824 7.122 1.110 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.888 5.185 0.916 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.999 7.340 0.540 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.678 6.198 0.403 1.00 0.00 N ATOM 0 HA HIS A 3 3.417 3.687 0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.878 5.924 2.376 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.852 4.551 2.862 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.138 4.135 0.960 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.359 8.309 0.228 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.607 6.092 -0.004 1.00 0.00 H new ATOM 41 N TRP A 4 0.706 3.615 2.251 1.00 0.00 N ATOM 42 CA TRP A 4 -0.166 2.745 3.030 1.00 0.00 C ATOM 43 C TRP A 4 -0.819 1.692 2.142 1.00 0.00 C ATOM 44 O TRP A 4 -0.923 0.525 2.522 1.00 0.00 O ATOM 45 CB TRP A 4 -1.243 3.570 3.739 1.00 0.00 C ATOM 46 CG TRP A 4 -1.743 2.935 5.000 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.423 3.288 6.280 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.652 1.833 5.102 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.078 2.474 7.171 1.00 0.00 N ATOM 50 CE2 TRP A 4 -2.839 1.573 6.474 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.327 1.042 4.169 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.672 0.555 6.932 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.154 0.032 4.624 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.320 -0.204 5.995 1.00 0.00 C ATOM 0 H TRP A 4 0.305 4.527 2.031 1.00 0.00 H new ATOM 0 HA TRP A 4 0.444 2.237 3.777 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.841 4.556 3.972 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.082 3.720 3.059 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.753 4.090 6.552 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.009 2.531 8.187 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.205 1.217 3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.802 0.371 7.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.681 -0.585 3.911 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.973 -1.001 6.319 1.00 0.00 H new ATOM 65 N ALA A 5 -1.258 2.110 0.960 1.00 0.00 N ATOM 66 CA ALA A 5 -1.898 1.201 0.017 1.00 0.00 C ATOM 67 C ALA A 5 -0.951 0.079 -0.393 1.00 0.00 C ATOM 68 O ALA A 5 -1.385 -1.030 -0.709 1.00 0.00 O ATOM 69 CB ALA A 5 -2.379 1.963 -1.208 1.00 0.00 C ATOM 0 H ALA A 5 -1.182 3.073 0.632 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.759 0.751 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.855 1.271 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.098 2.724 -0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.530 2.441 -1.696 1.00 0.00 H new ATOM 75 N VAL A 6 0.346 0.373 -0.387 1.00 0.00 N ATOM 76 CA VAL A 6 1.356 -0.612 -0.759 1.00 0.00 C ATOM 77 C VAL A 6 1.381 -1.770 0.231 1.00 0.00 C ATOM 78 O VAL A 6 1.786 -2.881 -0.109 1.00 0.00 O ATOM 79 CB VAL A 6 2.755 0.022 -0.831 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.788 -1.013 -1.255 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.757 1.208 -1.784 1.00 0.00 C ATOM 0 H VAL A 6 0.722 1.285 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 6 1.087 -0.989 -1.746 1.00 0.00 H new ATOM 0 HB VAL A 6 3.021 0.384 0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.772 -0.547 -1.301 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.805 -1.828 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.527 -1.406 -2.237 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.756 1.643 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.469 0.874 -2.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.048 1.958 -1.433 1.00 0.00 H new ATOM 91 N GLY A 7 0.951 -1.503 1.460 1.00 0.00 N ATOM 92 CA GLY A 7 0.933 -2.533 2.482 1.00 0.00 C ATOM 93 C GLY A 7 0.172 -3.769 2.046 1.00 0.00 C ATOM 94 O GLY A 7 0.433 -4.871 2.530 1.00 0.00 O ATOM 0 H GLY A 7 0.614 -0.590 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.957 -2.810 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.480 -2.133 3.389 1.00 0.00 H new ATOM 98 N HIS A 8 -0.774 -3.587 1.130 1.00 0.00 N ATOM 99 CA HIS A 8 -1.578 -4.697 0.629 1.00 0.00 C ATOM 100 C HIS A 8 -0.927 -5.329 -0.597 1.00 0.00 C ATOM 101 O HIS A 8 -1.127 -6.510 -0.880 1.00 0.00 O ATOM 102 CB HIS A 8 -2.990 -4.219 0.284 1.00 0.00 C ATOM 103 CG HIS A 8 -3.940 -4.271 1.449 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.727 -3.553 2.614 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.102 -4.967 1.597 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.739 -3.821 3.427 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.595 -4.671 2.855 1.00 0.00 N ATOM 0 H HIS A 8 -1.003 -2.682 0.719 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.641 -5.451 1.414 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.938 -3.196 -0.088 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.386 -4.833 -0.525 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.553 -5.625 0.869 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.855 -3.408 4.418 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.453 -5.035 3.269 1.00 0.00 H new ATOM 115 N LEU A 9 -0.149 -4.533 -1.324 1.00 0.00 N ATOM 116 CA LEU A 9 0.530 -5.014 -2.522 1.00 0.00 C ATOM 117 C LEU A 9 1.771 -5.823 -2.157 1.00 0.00 C ATOM 118 O LEU A 9 2.080 -6.826 -2.798 1.00 0.00 O ATOM 119 CB LEU A 9 0.920 -3.837 -3.418 1.00 0.00 C ATOM 120 CG LEU A 9 -0.220 -2.911 -3.844 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.330 -1.644 -4.480 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.157 -3.628 -4.806 1.00 0.00 C ATOM 0 H LEU A 9 0.027 -3.553 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.158 -5.663 -3.064 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.669 -3.242 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.395 -4.232 -4.316 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.786 -2.631 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.496 -0.998 -4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.961 -1.120 -3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.920 -1.905 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.962 -2.955 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.602 -3.937 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.578 -4.506 -4.317 1.00 0.00 H new ATOM 134 N MET A 10 2.476 -5.380 -1.121 1.00 0.00 N ATOM 135 CA MET A 10 3.681 -6.066 -0.669 1.00 0.00 C ATOM 136 C MET A 10 3.359 -7.484 -0.209 1.00 0.00 C ATOM 137 O MET A 10 2.407 -8.050 -0.722 1.00 0.00 O ATOM 138 CB MET A 10 4.341 -5.286 0.470 1.00 0.00 C ATOM 139 CG MET A 10 3.420 -5.045 1.655 1.00 0.00 C ATOM 140 SD MET A 10 3.517 -6.355 2.889 1.00 0.00 S ATOM 141 CE MET A 10 4.749 -5.682 4.002 1.00 0.00 C ATOM 0 H MET A 10 2.234 -4.550 -0.579 1.00 0.00 H new ATOM 0 HA MET A 10 4.373 -6.124 -1.509 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.222 -5.831 0.810 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.688 -4.326 0.089 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.675 -4.093 2.121 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.393 -4.961 1.300 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.919 -6.380 4.821 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.681 -5.524 3.460 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.397 -4.731 4.403 1.00 0.00 H new