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= -0.0206 X(o=-0.021,f=-0.29) USER MOD Single : A 8 HIS : no HD1:sc= -0.073 X(o=-0.073,f=-0.25) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.969 4.842 0.620 1.00 0.00 N ATOM 25 CA HIS A 3 2.653 3.776 1.345 1.00 0.00 C ATOM 26 C HIS A 3 1.649 2.850 2.023 1.00 0.00 C ATOM 27 O HIS A 3 1.934 1.677 2.262 1.00 0.00 O ATOM 28 CB HIS A 3 3.604 4.368 2.387 1.00 0.00 C ATOM 29 CG HIS A 3 4.258 3.334 3.260 1.00 0.00 C ATOM 30 ND1 HIS A 3 3.706 2.916 4.460 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.423 2.650 3.079 1.00 0.00 C ATOM 32 CE1 HIS A 3 4.525 2.009 4.971 1.00 0.00 C ATOM 33 NE2 HIS A 3 5.577 1.815 4.172 1.00 0.00 N ATOM 0 HA HIS A 3 3.230 3.194 0.627 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.377 4.942 1.877 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.052 5.066 3.016 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.098 2.742 2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.364 1.496 5.907 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.351 1.171 4.337 1.00 0.00 H new ATOM 41 N TRP A 4 0.472 3.385 2.331 1.00 0.00 N ATOM 42 CA TRP A 4 -0.575 2.605 2.983 1.00 0.00 C ATOM 43 C TRP A 4 -1.110 1.525 2.049 1.00 0.00 C ATOM 44 O TRP A 4 -1.327 0.387 2.462 1.00 0.00 O ATOM 45 CB TRP A 4 -1.716 3.519 3.432 1.00 0.00 C ATOM 46 CG TRP A 4 -2.439 3.015 4.644 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.354 3.508 5.914 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.357 1.918 4.699 1.00 0.00 C ATOM 49 NE1 TRP A 4 -3.164 2.784 6.755 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.790 1.802 6.034 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.856 1.021 3.749 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.696 0.828 6.441 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.755 0.054 4.155 1.00 0.00 C ATOM 54 CH2 TRP A 4 -5.169 -0.037 5.491 1.00 0.00 C ATOM 0 H TRP A 4 0.219 4.354 2.140 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.141 2.121 3.858 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.316 4.511 3.643 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.427 3.629 2.613 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.740 4.344 6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.280 2.951 7.755 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.544 1.083 2.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.015 0.757 7.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.146 -0.644 3.430 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.874 -0.804 5.776 1.00 0.00 H new ATOM 65 N ALA A 5 -1.321 1.890 0.789 1.00 0.00 N ATOM 66 CA ALA A 5 -1.829 0.951 -0.204 1.00 0.00 C ATOM 67 C ALA A 5 -0.771 -0.083 -0.573 1.00 0.00 C ATOM 68 O ALA A 5 -1.071 -1.268 -0.720 1.00 0.00 O ATOM 69 CB ALA A 5 -2.298 1.697 -1.445 1.00 0.00 C ATOM 0 H ALA A 5 -1.148 2.829 0.431 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.678 0.424 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.675 0.983 -2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.093 2.392 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.463 2.251 -1.874 1.00 0.00 H new ATOM 75 N VAL A 6 0.468 0.373 -0.723 1.00 0.00 N ATOM 76 CA VAL A 6 1.572 -0.514 -1.075 1.00 0.00 C ATOM 77 C VAL A 6 1.715 -1.640 -0.060 1.00 0.00 C ATOM 78 O VAL A 6 2.180 -2.732 -0.389 1.00 0.00 O ATOM 79 CB VAL A 6 2.901 0.256 -1.166 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.043 -0.688 -1.513 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.800 1.381 -2.184 1.00 0.00 C ATOM 0 H VAL A 6 0.733 1.351 -0.607 1.00 0.00 H new ATOM 0 HA VAL A 6 1.340 -0.939 -2.052 1.00 0.00 H new ATOM 0 HB VAL A 6 3.110 0.699 -0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.975 -0.125 -1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.130 -1.453 -0.741 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.843 -1.163 -2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.750 1.913 -2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.566 0.965 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.012 2.072 -1.885 1.00 0.00 H new ATOM 91 N GLY A 7 1.315 -1.371 1.179 1.00 0.00 N ATOM 92 CA GLY A 7 1.408 -2.371 2.224 1.00 0.00 C ATOM 93 C GLY A 7 0.380 -3.474 2.064 1.00 0.00 C ATOM 94 O GLY A 7 0.572 -4.588 2.553 1.00 0.00 O ATOM 0 H GLY A 7 0.927 -0.476 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.407 -2.806 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.275 -1.892 3.194 1.00 0.00 H new ATOM 98 N HIS A 8 -0.716 -3.164 1.379 1.00 0.00 N ATOM 99 CA HIS A 8 -1.779 -4.138 1.155 1.00 0.00 C ATOM 100 C HIS A 8 -1.529 -4.932 -0.122 1.00 0.00 C ATOM 101 O HIS A 8 -1.700 -6.152 -0.152 1.00 0.00 O ATOM 102 CB HIS A 8 -3.136 -3.435 1.076 1.00 0.00 C ATOM 103 CG HIS A 8 -4.292 -4.329 1.432 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.305 -5.106 2.578 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.463 -4.546 0.769 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.454 -5.764 2.590 1.00 0.00 C ATOM 107 NE2 HIS A 8 -6.188 -5.458 1.516 1.00 0.00 N ATOM 0 H HIS A 8 -0.892 -2.246 0.969 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.786 -4.831 1.996 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.131 -2.575 1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.280 -3.051 0.066 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.767 -4.092 -0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.757 -6.455 3.363 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.111 -5.828 1.289 1.00 0.00 H new ATOM 115 N LEU A 9 -1.126 -4.233 -1.178 1.00 0.00 N ATOM 116 CA LEU A 9 -0.853 -4.873 -2.461 1.00 0.00 C ATOM 117 C LEU A 9 0.383 -5.763 -2.374 1.00 0.00 C ATOM 118 O LEU A 9 0.380 -6.894 -2.861 1.00 0.00 O ATOM 119 CB LEU A 9 -0.659 -3.815 -3.549 1.00 0.00 C ATOM 120 CG LEU A 9 -1.907 -3.028 -3.951 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.523 -1.667 -4.508 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.726 -3.811 -4.966 1.00 0.00 C ATOM 0 H LEU A 9 -0.981 -3.223 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.709 -5.497 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.098 -3.108 -3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.261 -4.305 -4.438 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.519 -2.874 -3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.424 -1.121 -4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.979 -1.104 -3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.890 -1.798 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.610 -3.236 -5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.123 -3.997 -5.855 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.032 -4.762 -4.530 1.00 0.00 H new ATOM 134 N MET A 10 1.435 -5.246 -1.749 1.00 0.00 N ATOM 135 CA MET A 10 2.677 -5.995 -1.595 1.00 0.00 C ATOM 136 C MET A 10 2.834 -6.499 -0.164 1.00 0.00 C ATOM 137 O MET A 10 2.052 -6.077 0.673 1.00 0.00 O ATOM 138 CB MET A 10 3.875 -5.124 -1.976 1.00 0.00 C ATOM 139 CG MET A 10 4.231 -5.192 -3.452 1.00 0.00 C ATOM 140 SD MET A 10 5.368 -3.885 -3.954 1.00 0.00 S ATOM 141 CE MET A 10 6.904 -4.798 -4.068 1.00 0.00 C ATOM 0 H MET A 10 1.453 -4.311 -1.341 1.00 0.00 H new ATOM 0 HA MET A 10 2.637 -6.856 -2.262 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.661 -4.089 -1.710 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.739 -5.432 -1.388 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.679 -6.161 -3.669 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.319 -5.123 -4.045 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.706 -4.124 -4.370 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.142 -5.233 -3.097 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.801 -5.593 -4.806 1.00 0.00 H new