USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 hydrogens (5 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 5 ASN : amide:sc= -0.42 K(o=-0.42,f=-1.8!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.458 F(o=-1.7,f=-0.46) USER MOD Single : A 10 HIS : no HD1:sc= -2.32! C(o=-2.3!,f=-4.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.645 -41.384 3.731 1.00 0.00 C HETATM 2 O ACE A 1 44.531 -40.942 3.446 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.673 -41.668 2.643 1.00 0.00 C HETATM 0 H1 ACE A 1 47.563 -41.063 2.816 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.943 -42.724 2.664 1.00 0.00 H new HETATM 0 H3 ACE A 1 46.250 -41.421 1.669 1.00 0.00 H new ATOM 7 N VAL A 2 46.024 -41.641 4.981 1.00 0.00 N ATOM 8 CA VAL A 2 45.143 -41.417 6.111 1.00 0.00 C ATOM 9 C VAL A 2 45.953 -41.031 7.341 1.00 0.00 C ATOM 10 O VAL A 2 45.495 -41.168 8.475 1.00 0.00 O ATOM 11 CB VAL A 2 44.357 -42.687 6.397 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.552 -43.076 5.158 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.327 -43.816 6.750 1.00 0.00 C ATOM 0 H VAL A 2 46.943 -42.007 5.232 1.00 0.00 H new ATOM 0 HA VAL A 2 44.456 -40.605 5.872 1.00 0.00 H new ATOM 0 HB VAL A 2 43.678 -42.516 7.233 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.988 -43.986 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.862 -42.271 4.905 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.231 -43.249 4.323 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.765 -44.727 6.955 1.00 0.00 H new ATOM 0 HG22 VAL A 2 46.005 -43.988 5.914 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.903 -43.538 7.633 1.00 0.00 H new ATOM 23 N LEU A 3 47.162 -40.543 7.097 1.00 0.00 N ATOM 24 CA LEU A 3 48.065 -40.121 8.169 1.00 0.00 C ATOM 25 C LEU A 3 48.491 -38.685 7.926 1.00 0.00 C ATOM 26 O LEU A 3 49.177 -38.068 8.742 1.00 0.00 O ATOM 27 CB LEU A 3 49.300 -41.024 8.189 1.00 0.00 C ATOM 28 CG LEU A 3 48.871 -42.486 8.396 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.958 -43.426 7.865 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.651 -42.769 9.888 1.00 0.00 C ATOM 0 H LEU A 3 47.546 -40.428 6.159 1.00 0.00 H new ATOM 0 HA LEU A 3 47.552 -40.195 9.128 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.849 -40.925 7.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.974 -40.716 8.988 1.00 0.00 H new ATOM 0 HG LEU A 3 47.940 -42.654 7.855 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.649 -44.461 8.014 1.00 0.00 H new ATOM 0 HD12 LEU A 3 50.110 -43.242 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.890 -43.245 8.401 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.348 -43.808 10.020 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.578 -42.589 10.433 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.871 -42.111 10.272 1.00 0.00 H new ATOM 42 N VAL A 4 48.067 -38.169 6.783 1.00 0.00 N ATOM 43 CA VAL A 4 48.381 -36.804 6.386 1.00 0.00 C ATOM 44 C VAL A 4 47.300 -36.299 5.439 1.00 0.00 C ATOM 45 O VAL A 4 46.961 -35.114 5.426 1.00 0.00 O ATOM 46 CB VAL A 4 49.758 -36.773 5.701 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.877 -37.962 4.747 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.928 -35.470 4.910 1.00 0.00 C ATOM 0 H VAL A 4 47.499 -38.680 6.108 1.00 0.00 H new ATOM 0 HA VAL A 4 48.414 -36.157 7.263 1.00 0.00 H new ATOM 0 HB VAL A 4 50.534 -36.830 6.464 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.852 -37.942 4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.770 -38.891 5.308 1.00 0.00 H new ATOM 0 HG13 VAL A 4 49.093 -37.902 3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.907 -35.461 4.430 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.150 -35.402 4.149 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.848 -34.620 5.588 1.00 0.00 H new ATOM 58 N ASN A 5 46.768 -37.214 4.652 1.00 0.00 N ATOM 59 CA ASN A 5 45.725 -36.878 3.702 1.00 0.00 C ATOM 60 C ASN A 5 44.636 -36.048 4.375 1.00 0.00 C ATOM 61 O ASN A 5 44.157 -35.062 3.816 1.00 0.00 O ATOM 62 CB ASN A 5 45.113 -38.156 3.130 1.00 0.00 C ATOM 63 CG ASN A 5 44.259 -37.826 1.910 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.337 -37.015 1.998 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.513 -38.407 0.770 1.00 0.00 N ATOM 0 H ASN A 5 47.041 -38.197 4.652 1.00 0.00 H new ATOM 0 HA ASN A 5 46.166 -36.293 2.895 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.903 -38.855 2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.504 -38.648 3.888 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.947 -38.190 -0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.277 -39.079 0.699 1.00 0.00 H new ATOM 72 N GLU A 6 44.245 -36.467 5.575 1.00 0.00 N ATOM 73 CA GLU A 6 43.207 -35.781 6.324 1.00 0.00 C ATOM 74 C GLU A 6 43.453 -34.281 6.363 1.00 0.00 C ATOM 75 O GLU A 6 42.523 -33.487 6.500 1.00 0.00 O ATOM 76 CB GLU A 6 43.149 -36.333 7.752 1.00 0.00 C ATOM 77 CG GLU A 6 41.810 -35.966 8.395 1.00 0.00 C ATOM 78 CD GLU A 6 40.694 -36.819 7.801 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.927 -37.996 7.582 1.00 0.00 O ATOM 80 OE2 GLU A 6 39.622 -36.282 7.574 1.00 0.00 O ATOM 0 H GLU A 6 44.636 -37.282 6.048 1.00 0.00 H new ATOM 0 HA GLU A 6 42.255 -35.956 5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.272 -37.416 7.738 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.970 -35.927 8.343 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.861 -36.119 9.473 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.597 -34.909 8.233 1.00 0.00 H new ATOM 87 N ILE A 7 44.714 -33.905 6.249 1.00 0.00 N ATOM 88 CA ILE A 7 45.098 -32.498 6.277 1.00 0.00 C ATOM 89 C ILE A 7 44.927 -31.873 4.905 1.00 0.00 C ATOM 90 O ILE A 7 43.986 -31.117 4.662 1.00 0.00 O ATOM 91 CB ILE A 7 46.552 -32.366 6.694 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.744 -32.998 8.077 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.936 -30.884 6.747 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.227 -33.278 8.319 1.00 0.00 C ATOM 0 H ILE A 7 45.494 -34.553 6.136 1.00 0.00 H new ATOM 0 HA ILE A 7 44.456 -31.984 6.993 1.00 0.00 H new ATOM 0 HB ILE A 7 47.187 -32.877 5.971 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.360 -32.330 8.848 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.174 -33.925 8.145 1.00 0.00 H new ATOM 0 HG21 ILE A 7 47.980 -30.789 7.046 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.799 -30.437 5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.303 -30.370 7.470 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.357 -33.727 9.304 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.597 -33.963 7.556 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.786 -32.344 8.270 1.00 0.00 H new ATOM 106 N LEU A 8 45.845 -32.207 4.004 1.00 0.00 N ATOM 107 CA LEU A 8 45.790 -31.687 2.647 1.00 0.00 C ATOM 108 C LEU A 8 44.441 -32.020 2.034 1.00 0.00 C ATOM 109 O LEU A 8 44.104 -31.555 0.946 1.00 0.00 O ATOM 110 CB LEU A 8 46.910 -32.300 1.802 1.00 0.00 C ATOM 111 CG LEU A 8 48.280 -31.896 2.383 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.339 -32.927 1.982 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.698 -30.519 1.847 1.00 0.00 C ATOM 0 H LEU A 8 46.630 -32.831 4.189 1.00 0.00 H new ATOM 0 HA LEU A 8 45.922 -30.605 2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.816 -33.386 1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.827 -31.960 0.770 1.00 0.00 H new ATOM 0 HG LEU A 8 48.197 -31.854 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.305 -32.636 2.395 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.058 -33.906 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.409 -32.973 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.667 -30.245 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.769 -30.558 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.955 -29.775 2.136 1.00 0.00 H new ATOM 125 N ASN A 9 43.680 -32.844 2.757 1.00 0.00 N ATOM 126 CA ASN A 9 42.354 -33.273 2.316 1.00 0.00 C ATOM 127 C ASN A 9 41.661 -32.196 1.480 1.00 0.00 C ATOM 128 O ASN A 9 41.756 -32.193 0.252 1.00 0.00 O ATOM 129 CB ASN A 9 41.483 -33.604 3.532 1.00 0.00 C ATOM 130 CG ASN A 9 40.077 -33.983 3.080 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.884 -34.406 1.859 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 39.127 -33.891 3.859 1.00 0.00 N flip ATOM 0 H ASN A 9 43.964 -33.229 3.658 1.00 0.00 H new ATOM 0 HA ASN A 9 42.484 -34.159 1.694 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.927 -34.426 4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.439 -32.746 4.202 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.279 -33.561 4.812 1.00 0.00 H new ATOM 0 HD22 ASN A 9 38.188 -34.145 3.551 1.00 0.00 H new ATOM 139 N HIS A 10 40.966 -31.287 2.157 1.00 0.00 N ATOM 140 CA HIS A 10 40.263 -30.210 1.479 1.00 0.00 C ATOM 141 C HIS A 10 39.667 -29.239 2.493 1.00 0.00 C ATOM 142 O HIS A 10 39.378 -29.624 3.626 1.00 0.00 O ATOM 143 CB HIS A 10 39.154 -30.784 0.596 1.00 0.00 C ATOM 144 CG HIS A 10 38.362 -29.662 -0.019 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.946 -28.456 -0.376 1.00 0.00 N ATOM 146 CD2 HIS A 10 37.034 -29.548 -0.346 1.00 0.00 C ATOM 147 CE1 HIS A 10 37.978 -27.675 -0.892 1.00 0.00 C ATOM 148 NE2 HIS A 10 36.794 -28.292 -0.897 1.00 0.00 N ATOM 0 H HIS A 10 40.876 -31.277 3.173 1.00 0.00 H new ATOM 0 HA HIS A 10 40.975 -29.670 0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.586 -31.408 -0.186 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.498 -31.422 1.188 1.00 0.00 H new ATOM 0 HD2 HIS A 10 36.289 -30.316 -0.198 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.140 -26.672 -1.257 1.00 0.00 H new ATOM 0 HE2 HIS A 10 35.904 -27.923 -1.233 1.00 0.00 H new HETATM 157 N NH2 A 11 39.463 -27.997 2.151 1.00 0.00 N TER 160 NH2 A 11