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 X(o=0,f=-0.026) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.083 4.744 0.347 1.00 0.00 N ATOM 25 CA HIS A 3 2.770 3.839 1.262 1.00 0.00 C ATOM 26 C HIS A 3 1.770 2.969 2.016 1.00 0.00 C ATOM 27 O HIS A 3 2.051 1.811 2.327 1.00 0.00 O ATOM 28 CB HIS A 3 3.626 4.630 2.251 1.00 0.00 C ATOM 29 CG HIS A 3 4.222 3.786 3.344 1.00 0.00 C ATOM 30 ND1 HIS A 3 3.815 3.883 4.664 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.198 2.837 3.279 1.00 0.00 C ATOM 32 CE1 HIS A 3 4.534 3.012 5.357 1.00 0.00 C ATOM 33 NE2 HIS A 3 5.382 2.357 4.563 1.00 0.00 N ATOM 0 HA HIS A 3 3.418 3.190 0.674 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.430 5.125 1.707 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.016 5.413 2.701 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.727 2.520 2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.445 2.854 6.422 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.044 1.636 4.850 1.00 0.00 H new ATOM 41 N TRP A 4 0.605 3.533 2.309 1.00 0.00 N ATOM 42 CA TRP A 4 -0.437 2.809 3.028 1.00 0.00 C ATOM 43 C TRP A 4 -1.059 1.732 2.147 1.00 0.00 C ATOM 44 O TRP A 4 -1.309 0.615 2.599 1.00 0.00 O ATOM 45 CB TRP A 4 -1.519 3.776 3.513 1.00 0.00 C ATOM 46 CG TRP A 4 -2.224 3.307 4.749 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.063 3.786 6.018 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.202 2.265 4.834 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.881 3.105 6.886 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.590 2.167 6.185 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.789 1.405 3.901 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.537 1.243 6.622 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.728 0.490 4.336 1.00 0.00 C ATOM 54 CH2 TRP A 4 -5.095 0.415 5.686 1.00 0.00 C ATOM 0 H TRP A 4 0.357 4.491 2.060 1.00 0.00 H new ATOM 0 HA TRP A 4 0.022 2.326 3.891 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.066 4.748 3.708 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.251 3.919 2.718 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.391 4.584 6.298 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.949 3.271 7.890 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.513 1.455 2.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.821 1.182 7.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.187 -0.179 3.623 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.833 -0.311 5.994 1.00 0.00 H new ATOM 65 N ALA A 5 -1.307 2.075 0.887 1.00 0.00 N ATOM 66 CA ALA A 5 -1.897 1.135 -0.059 1.00 0.00 C ATOM 67 C ALA A 5 -0.921 0.016 -0.403 1.00 0.00 C ATOM 68 O ALA A 5 -1.294 -1.157 -0.447 1.00 0.00 O ATOM 69 CB ALA A 5 -2.336 1.862 -1.320 1.00 0.00 C ATOM 0 H ALA A 5 -1.109 2.997 0.498 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.772 0.686 0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.775 1.148 -2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.076 2.620 -1.064 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.473 2.339 -1.784 1.00 0.00 H new ATOM 75 N VAL A 6 0.333 0.386 -0.648 1.00 0.00 N ATOM 76 CA VAL A 6 1.365 -0.589 -0.989 1.00 0.00 C ATOM 77 C VAL A 6 1.448 -1.689 0.062 1.00 0.00 C ATOM 78 O VAL A 6 1.845 -2.815 -0.234 1.00 0.00 O ATOM 79 CB VAL A 6 2.742 0.081 -1.130 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.805 -0.951 -1.475 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.696 1.181 -2.180 1.00 0.00 C ATOM 0 H VAL A 6 0.659 1.352 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 6 1.085 -1.028 -1.947 1.00 0.00 H new ATOM 0 HB VAL A 6 3.005 0.534 -0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.773 -0.459 -1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.856 -1.700 -0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.550 -1.435 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.679 1.644 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.411 0.754 -3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.965 1.934 -1.886 1.00 0.00 H new ATOM 91 N GLY A 7 1.077 -1.354 1.294 1.00 0.00 N ATOM 92 CA GLY A 7 1.120 -2.323 2.372 1.00 0.00 C ATOM 93 C GLY A 7 0.321 -3.573 2.060 1.00 0.00 C ATOM 94 O GLY A 7 0.630 -4.657 2.555 1.00 0.00 O ATOM 0 H GLY A 7 0.747 -0.427 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.156 -2.598 2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.733 -1.866 3.283 1.00 0.00 H new ATOM 98 N HIS A 8 -0.712 -3.422 1.236 1.00 0.00 N ATOM 99 CA HIS A 8 -1.559 -4.547 0.859 1.00 0.00 C ATOM 100 C HIS A 8 -1.027 -5.231 -0.397 1.00 0.00 C ATOM 101 O HIS A 8 -1.147 -6.447 -0.554 1.00 0.00 O ATOM 102 CB HIS A 8 -2.996 -4.075 0.629 1.00 0.00 C ATOM 103 CG HIS A 8 -3.750 -3.812 1.903 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.052 -4.815 2.809 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.252 -2.644 2.394 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.714 -4.251 3.809 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.860 -2.939 3.602 1.00 0.00 N ATOM 0 H HIS A 8 -0.982 -2.532 0.817 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.548 -5.269 1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.980 -3.164 0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.529 -4.828 0.049 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.188 -1.672 1.928 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.085 -4.780 4.674 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.332 -2.278 4.219 1.00 0.00 H new ATOM 115 N LEU A 9 -0.440 -4.442 -1.291 1.00 0.00 N ATOM 116 CA LEU A 9 0.109 -4.970 -2.534 1.00 0.00 C ATOM 117 C LEU A 9 1.326 -5.850 -2.261 1.00 0.00 C ATOM 118 O LEU A 9 1.550 -6.845 -2.949 1.00 0.00 O ATOM 119 CB LEU A 9 0.494 -3.825 -3.472 1.00 0.00 C ATOM 120 CG LEU A 9 -0.553 -2.726 -3.654 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.001 -1.599 -4.513 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.823 -3.295 -4.270 1.00 0.00 C ATOM 0 H LEU A 9 -0.332 -3.434 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.658 -5.580 -3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.410 -3.368 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.724 -4.246 -4.451 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.799 -2.320 -2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.761 -0.826 -4.631 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.879 -1.172 -4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.275 -1.990 -5.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.557 -2.498 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.593 -3.728 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.230 -4.066 -3.616 1.00 0.00 H new ATOM 134 N MET A 10 2.104 -5.477 -1.251 1.00 0.00 N ATOM 135 CA MET A 10 3.295 -6.234 -0.886 1.00 0.00 C ATOM 136 C MET A 10 2.944 -7.687 -0.577 1.00 0.00 C ATOM 137 O MET A 10 2.140 -7.901 0.315 1.00 0.00 O ATOM 138 CB MET A 10 3.980 -5.596 0.326 1.00 0.00 C ATOM 139 CG MET A 10 5.453 -5.951 0.448 1.00 0.00 C ATOM 140 SD MET A 10 5.718 -7.550 1.238 1.00 0.00 S ATOM 141 CE MET A 10 6.718 -8.376 0.002 1.00 0.00 C ATOM 0 H MET A 10 1.931 -4.656 -0.671 1.00 0.00 H new ATOM 0 HA MET A 10 3.979 -6.216 -1.734 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.880 -4.513 0.261 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.463 -5.910 1.233 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.904 -5.961 -0.544 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.963 -5.177 1.022 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.965 -9.381 0.346 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.162 -8.439 -0.933 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.637 -7.812 -0.159 1.00 0.00 H new