USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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= -0.997 K(o=-1,f=-3.2!) USER MOD Single : A 9 ASN :FLIP amide:sc= -3.26 F(o=-6.9!,f=-3.3) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.521 F(o=-1.2!,f=-0.52) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 44.554 -42.443 4.089 1.00 0.00 C HETATM 2 O ACE A 1 43.382 -42.092 3.954 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.248 -43.265 3.008 1.00 0.00 C HETATM 0 H1 ACE A 1 46.114 -42.718 2.635 1.00 0.00 H new HETATM 0 H2 ACE A 1 45.573 -44.217 3.427 1.00 0.00 H new HETATM 0 H3 ACE A 1 44.553 -43.448 2.188 1.00 0.00 H new ATOM 7 N VAL A 2 45.298 -42.127 5.147 1.00 0.00 N ATOM 8 CA VAL A 2 44.778 -41.335 6.251 1.00 0.00 C ATOM 9 C VAL A 2 45.851 -41.165 7.317 1.00 0.00 C ATOM 10 O VAL A 2 45.684 -41.552 8.473 1.00 0.00 O ATOM 11 CB VAL A 2 43.527 -41.975 6.871 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.817 -43.439 7.243 1.00 0.00 C ATOM 13 CG2 VAL A 2 43.113 -41.169 8.130 1.00 0.00 C ATOM 0 H VAL A 2 46.271 -42.412 5.260 1.00 0.00 H new ATOM 0 HA VAL A 2 44.493 -40.360 5.855 1.00 0.00 H new ATOM 0 HB VAL A 2 42.710 -41.958 6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.925 -43.886 7.682 1.00 0.00 H new ATOM 0 HG12 VAL A 2 44.098 -43.993 6.347 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.634 -43.476 7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 2 42.225 -41.619 8.574 1.00 0.00 H new ATOM 0 HG22 VAL A 2 43.927 -41.182 8.854 1.00 0.00 H new ATOM 0 HG23 VAL A 2 42.895 -40.139 7.847 1.00 0.00 H new ATOM 23 N LEU A 3 46.955 -40.578 6.903 1.00 0.00 N ATOM 24 CA LEU A 3 48.094 -40.326 7.782 1.00 0.00 C ATOM 25 C LEU A 3 48.578 -38.903 7.565 1.00 0.00 C ATOM 26 O LEU A 3 49.244 -38.315 8.417 1.00 0.00 O ATOM 27 CB LEU A 3 49.233 -41.293 7.455 1.00 0.00 C ATOM 28 CG LEU A 3 48.787 -42.739 7.713 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.718 -43.703 6.973 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.829 -43.054 9.217 1.00 0.00 C ATOM 0 H LEU A 3 47.095 -40.258 5.945 1.00 0.00 H new ATOM 0 HA LEU A 3 47.787 -40.469 8.818 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.532 -41.177 6.413 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.106 -41.059 8.065 1.00 0.00 H new ATOM 0 HG LEU A 3 47.765 -42.857 7.352 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.400 -44.729 7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.679 -43.497 5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.739 -43.570 7.331 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.510 -44.083 9.382 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.846 -42.926 9.587 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.161 -42.377 9.749 1.00 0.00 H new ATOM 42 N VAL A 4 48.231 -38.363 6.402 1.00 0.00 N ATOM 43 CA VAL A 4 48.622 -37.002 6.037 1.00 0.00 C ATOM 44 C VAL A 4 47.539 -36.344 5.194 1.00 0.00 C ATOM 45 O VAL A 4 47.503 -35.122 5.047 1.00 0.00 O ATOM 46 CB VAL A 4 49.934 -37.029 5.254 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.033 -37.649 6.118 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.752 -37.864 3.984 1.00 0.00 C ATOM 0 H VAL A 4 47.679 -38.846 5.693 1.00 0.00 H new ATOM 0 HA VAL A 4 48.757 -36.424 6.951 1.00 0.00 H new ATOM 0 HB VAL A 4 50.216 -36.011 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.968 -37.668 5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.163 -37.055 7.023 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.752 -38.667 6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.687 -37.884 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.469 -38.881 4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.970 -37.422 3.367 1.00 0.00 H new ATOM 58 N ASN A 5 46.656 -37.161 4.642 1.00 0.00 N ATOM 59 CA ASN A 5 45.575 -36.656 3.820 1.00 0.00 C ATOM 60 C ASN A 5 44.623 -35.811 4.658 1.00 0.00 C ATOM 61 O ASN A 5 44.252 -34.703 4.273 1.00 0.00 O ATOM 62 CB ASN A 5 44.807 -37.820 3.192 1.00 0.00 C ATOM 63 CG ASN A 5 43.820 -37.296 2.155 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.095 -36.336 2.418 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.747 -37.870 0.985 1.00 0.00 N ATOM 0 H ASN A 5 46.669 -38.175 4.750 1.00 0.00 H new ATOM 0 HA ASN A 5 46.000 -36.036 3.031 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.504 -38.515 2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.275 -38.374 3.965 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.089 -37.523 0.287 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.348 -38.665 0.769 1.00 0.00 H new ATOM 72 N GLU A 6 44.230 -36.353 5.807 1.00 0.00 N ATOM 73 CA GLU A 6 43.317 -35.670 6.707 1.00 0.00 C ATOM 74 C GLU A 6 43.695 -34.201 6.865 1.00 0.00 C ATOM 75 O GLU A 6 42.896 -33.388 7.330 1.00 0.00 O ATOM 76 CB GLU A 6 43.330 -36.366 8.070 1.00 0.00 C ATOM 77 CG GLU A 6 42.450 -37.621 8.028 1.00 0.00 C ATOM 78 CD GLU A 6 40.980 -37.225 7.953 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.511 -36.591 8.885 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.344 -37.563 6.968 1.00 0.00 O ATOM 0 H GLU A 6 44.534 -37.270 6.135 1.00 0.00 H new ATOM 0 HA GLU A 6 42.314 -35.713 6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.351 -36.637 8.339 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.968 -35.684 8.839 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.715 -38.232 7.165 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.627 -38.229 8.915 1.00 0.00 H new ATOM 87 N ILE A 7 44.919 -33.876 6.481 1.00 0.00 N ATOM 88 CA ILE A 7 45.418 -32.507 6.581 1.00 0.00 C ATOM 89 C ILE A 7 45.198 -31.764 5.274 1.00 0.00 C ATOM 90 O ILE A 7 44.305 -30.926 5.161 1.00 0.00 O ATOM 91 CB ILE A 7 46.905 -32.525 6.887 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.132 -33.253 8.215 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.425 -31.091 6.988 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.609 -33.634 8.351 1.00 0.00 C ATOM 0 H ILE A 7 45.590 -34.541 6.096 1.00 0.00 H new ATOM 0 HA ILE A 7 44.876 -32.001 7.380 1.00 0.00 H new ATOM 0 HB ILE A 7 47.440 -33.042 6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.834 -32.614 9.046 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.510 -34.147 8.261 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.493 -31.106 7.208 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.256 -30.575 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.898 -30.568 7.786 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.766 -34.152 9.297 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.893 -34.289 7.528 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.221 -32.733 8.325 1.00 0.00 H new ATOM 106 N LEU A 8 46.023 -32.091 4.283 1.00 0.00 N ATOM 107 CA LEU A 8 45.912 -31.463 2.976 1.00 0.00 C ATOM 108 C LEU A 8 44.513 -31.681 2.425 1.00 0.00 C ATOM 109 O LEU A 8 44.156 -31.151 1.373 1.00 0.00 O ATOM 110 CB LEU A 8 46.946 -32.064 2.019 1.00 0.00 C ATOM 111 CG LEU A 8 48.366 -31.798 2.558 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.333 -32.858 2.020 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.851 -30.411 2.115 1.00 0.00 C ATOM 0 H LEU A 8 46.769 -32.782 4.362 1.00 0.00 H new ATOM 0 HA LEU A 8 46.099 -30.394 3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.780 -33.136 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.835 -31.627 1.027 1.00 0.00 H new ATOM 0 HG LEU A 8 48.337 -31.841 3.647 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.335 -32.665 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.005 -33.846 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.348 -32.818 0.931 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.855 -30.236 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.868 -30.362 1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.175 -29.648 2.502 1.00 0.00 H new ATOM 125 N ASN A 9 43.734 -32.483 3.152 1.00 0.00 N ATOM 126 CA ASN A 9 42.366 -32.804 2.758 1.00 0.00 C ATOM 127 C ASN A 9 41.691 -31.629 2.047 1.00 0.00 C ATOM 128 O ASN A 9 42.071 -30.474 2.238 1.00 0.00 O ATOM 129 CB ASN A 9 41.539 -33.190 3.988 1.00 0.00 C ATOM 130 CG ASN A 9 41.342 -31.979 4.894 1.00 0.00 C ATOM 131 OD1 ASN A 9 41.951 -30.859 4.616 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 40.613 -32.055 5.884 1.00 0.00 N flip ATOM 0 H ASN A 9 44.032 -32.924 4.022 1.00 0.00 H new ATOM 0 HA ASN A 9 42.416 -33.643 2.064 1.00 0.00 H new ATOM 0 HB2 ASN A 9 40.570 -33.581 3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 9 42.042 -33.986 4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 9 40.137 -32.931 6.101 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.485 -31.242 6.487 1.00 0.00 H new ATOM 139 N HIS A 10 40.682 -31.937 1.233 1.00 0.00 N ATOM 140 CA HIS A 10 39.947 -30.910 0.500 1.00 0.00 C ATOM 141 C HIS A 10 40.893 -29.813 0.001 1.00 0.00 C ATOM 142 O HIS A 10 41.189 -28.868 0.732 1.00 0.00 O ATOM 143 CB HIS A 10 38.872 -30.316 1.415 1.00 0.00 C ATOM 144 CG HIS A 10 38.285 -29.072 0.800 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.226 -28.630 -0.499 1.00 0.00 N flip ATOM 146 CD2 HIS A 10 37.654 -28.099 1.560 1.00 0.00 C flip ATOM 147 CE1 HIS A 10 37.569 -27.404 -0.547 1.00 0.00 C flip ATOM 148 NE2 HIS A 10 37.246 -27.130 0.721 1.00 0.00 N flip ATOM 0 H HIS A 10 40.356 -32.889 1.065 1.00 0.00 H new ATOM 0 HA HIS A 10 39.475 -31.362 -0.372 1.00 0.00 H new ATOM 0 HB2 HIS A 10 38.085 -31.051 1.586 1.00 0.00 H new ATOM 0 HB3 HIS A 10 39.304 -30.079 2.387 1.00 0.00 H new ATOM 0 HD2 HIS A 10 37.515 -28.116 2.631 1.00 0.00 H new ATOM 0 HE1 HIS A 10 37.364 -26.803 -1.421 1.00 0.00 H new ATOM 0 HE2 HIS A 10 36.751 -26.289 1.016 1.00 0.00 H new HETATM 157 N NH2 A 11 41.380 -29.884 -1.207 1.00 0.00 N TER 160 NH2 A 11