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= -0.11 K(o=-0.11,f=-1.8!) USER MOD Single : A 9 ASN : amide:sc= -0.654 K(o=-0.65,f=-1.2) USER MOD Single : A 10 HIS : no HE2:sc= -2.94! C(o=-2.9!,f=-8.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.107 -41.338 3.783 1.00 0.00 C HETATM 2 O ACE A 1 44.034 -40.752 3.640 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.923 -41.780 2.573 1.00 0.00 C HETATM 0 H1 ACE A 1 46.901 -41.300 2.599 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.049 -42.862 2.595 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.403 -41.494 1.659 1.00 0.00 H new ATOM 7 N VAL A 2 45.622 -41.626 4.977 1.00 0.00 N ATOM 8 CA VAL A 2 44.949 -41.266 6.211 1.00 0.00 C ATOM 9 C VAL A 2 45.969 -40.933 7.290 1.00 0.00 C ATOM 10 O VAL A 2 45.672 -40.986 8.484 1.00 0.00 O ATOM 11 CB VAL A 2 44.081 -42.429 6.669 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.111 -42.808 5.550 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.973 -43.627 7.001 1.00 0.00 C ATOM 0 H VAL A 2 46.509 -42.111 5.110 1.00 0.00 H new ATOM 0 HA VAL A 2 44.326 -40.389 6.035 1.00 0.00 H new ATOM 0 HB VAL A 2 43.517 -42.139 7.556 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.488 -43.641 5.875 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.478 -41.953 5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.674 -43.101 4.664 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.354 -44.462 7.329 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.535 -43.919 6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.667 -43.355 7.797 1.00 0.00 H new ATOM 23 N LEU A 3 47.174 -40.589 6.852 1.00 0.00 N ATOM 24 CA LEU A 3 48.267 -40.239 7.764 1.00 0.00 C ATOM 25 C LEU A 3 48.749 -38.831 7.458 1.00 0.00 C ATOM 26 O LEU A 3 49.552 -38.255 8.191 1.00 0.00 O ATOM 27 CB LEU A 3 49.424 -41.225 7.588 1.00 0.00 C ATOM 28 CG LEU A 3 48.932 -42.657 7.866 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.855 -43.664 7.174 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.932 -42.934 9.375 1.00 0.00 C ATOM 0 H LEU A 3 47.424 -40.544 5.864 1.00 0.00 H new ATOM 0 HA LEU A 3 47.908 -40.287 8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.822 -41.157 6.575 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.237 -40.971 8.268 1.00 0.00 H new ATOM 0 HG LEU A 3 47.918 -42.758 7.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.503 -44.676 7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.850 -43.483 6.099 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.869 -43.550 7.556 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.582 -43.950 9.558 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.944 -42.823 9.765 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.270 -42.227 9.875 1.00 0.00 H new ATOM 42 N VAL A 4 48.242 -38.293 6.358 1.00 0.00 N ATOM 43 CA VAL A 4 48.601 -36.949 5.920 1.00 0.00 C ATOM 44 C VAL A 4 47.451 -36.331 5.138 1.00 0.00 C ATOM 45 O VAL A 4 47.355 -35.111 5.003 1.00 0.00 O ATOM 46 CB VAL A 4 49.850 -36.999 5.044 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.028 -37.533 5.861 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.598 -37.925 3.850 1.00 0.00 C ATOM 0 H VAL A 4 47.577 -38.769 5.748 1.00 0.00 H new ATOM 0 HA VAL A 4 48.806 -36.337 6.799 1.00 0.00 H new ATOM 0 HB VAL A 4 50.082 -35.996 4.686 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.919 -37.568 5.234 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.208 -36.876 6.712 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.797 -38.536 6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.489 -37.962 3.224 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.366 -38.927 4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.759 -37.546 3.266 1.00 0.00 H new ATOM 58 N ASN A 5 46.578 -37.187 4.627 1.00 0.00 N ATOM 59 CA ASN A 5 45.434 -36.730 3.866 1.00 0.00 C ATOM 60 C ASN A 5 44.488 -35.942 4.763 1.00 0.00 C ATOM 61 O ASN A 5 44.002 -34.874 4.388 1.00 0.00 O ATOM 62 CB ASN A 5 44.695 -37.927 3.267 1.00 0.00 C ATOM 63 CG ASN A 5 43.741 -37.460 2.173 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.971 -36.425 1.547 1.00 0.00 O ATOM 65 ND2 ASN A 5 42.675 -38.165 1.906 1.00 0.00 N ATOM 0 H ASN A 5 46.643 -38.200 4.728 1.00 0.00 H new ATOM 0 HA ASN A 5 45.784 -36.083 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.412 -38.638 2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.139 -38.448 4.046 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.030 -37.859 1.177 1.00 0.00 H new ATOM 0 HD22 ASN A 5 42.487 -39.022 2.426 1.00 0.00 H new ATOM 72 N GLU A 6 44.230 -36.485 5.948 1.00 0.00 N ATOM 73 CA GLU A 6 43.340 -35.856 6.906 1.00 0.00 C ATOM 74 C GLU A 6 43.635 -34.366 7.035 1.00 0.00 C ATOM 75 O GLU A 6 42.836 -33.605 7.580 1.00 0.00 O ATOM 76 CB GLU A 6 43.493 -36.538 8.270 1.00 0.00 C ATOM 77 CG GLU A 6 42.249 -36.278 9.127 1.00 0.00 C ATOM 78 CD GLU A 6 41.094 -37.149 8.647 1.00 0.00 C ATOM 79 OE1 GLU A 6 41.272 -38.354 8.586 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.047 -36.598 8.347 1.00 0.00 O ATOM 0 H GLU A 6 44.631 -37.367 6.266 1.00 0.00 H new ATOM 0 HA GLU A 6 42.316 -35.968 6.551 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.635 -37.610 8.136 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.380 -36.160 8.778 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.467 -36.493 10.173 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.971 -35.226 9.069 1.00 0.00 H new ATOM 87 N ILE A 7 44.793 -33.965 6.532 1.00 0.00 N ATOM 88 CA ILE A 7 45.217 -32.568 6.588 1.00 0.00 C ATOM 89 C ILE A 7 44.909 -31.862 5.279 1.00 0.00 C ATOM 90 O ILE A 7 43.953 -31.092 5.184 1.00 0.00 O ATOM 91 CB ILE A 7 46.715 -32.504 6.833 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.034 -33.179 8.171 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.165 -31.041 6.870 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.527 -33.506 8.240 1.00 0.00 C ATOM 0 H ILE A 7 45.461 -34.588 6.078 1.00 0.00 H new ATOM 0 HA ILE A 7 44.677 -32.076 7.397 1.00 0.00 H new ATOM 0 HB ILE A 7 47.243 -33.019 6.030 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.757 -32.522 8.996 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.447 -34.091 8.279 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.240 -30.995 7.046 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.932 -30.565 5.918 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.644 -30.520 7.673 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.751 -33.986 9.193 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.790 -34.179 7.424 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.105 -32.586 8.152 1.00 0.00 H new ATOM 106 N LEU A 8 45.727 -32.141 4.267 1.00 0.00 N ATOM 107 CA LEU A 8 45.534 -31.536 2.958 1.00 0.00 C ATOM 108 C LEU A 8 44.106 -31.768 2.493 1.00 0.00 C ATOM 109 O LEU A 8 43.661 -31.192 1.499 1.00 0.00 O ATOM 110 CB LEU A 8 46.513 -32.146 1.948 1.00 0.00 C ATOM 111 CG LEU A 8 47.961 -31.840 2.381 1.00 0.00 C ATOM 112 CD1 LEU A 8 48.908 -32.895 1.800 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.385 -30.455 1.872 1.00 0.00 C ATOM 0 H LEU A 8 46.522 -32.777 4.330 1.00 0.00 H new ATOM 0 HA LEU A 8 45.721 -30.465 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.362 -33.224 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.326 -31.739 0.954 1.00 0.00 H new ATOM 0 HG LEU A 8 48.010 -31.857 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 8 49.930 -32.675 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.623 -33.881 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 8 48.846 -32.880 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.409 -30.250 2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.326 -30.434 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.721 -29.696 2.286 1.00 0.00 H new ATOM 125 N ASN A 9 43.400 -32.628 3.228 1.00 0.00 N ATOM 126 CA ASN A 9 42.013 -32.965 2.915 1.00 0.00 C ATOM 127 C ASN A 9 41.270 -31.776 2.304 1.00 0.00 C ATOM 128 O ASN A 9 40.652 -30.984 3.018 1.00 0.00 O ATOM 129 CB ASN A 9 41.286 -33.414 4.187 1.00 0.00 C ATOM 130 CG ASN A 9 39.813 -33.675 3.885 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.002 -32.750 3.906 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.419 -34.887 3.604 1.00 0.00 N ATOM 0 H ASN A 9 43.770 -33.106 4.049 1.00 0.00 H new ATOM 0 HA ASN A 9 42.026 -33.774 2.185 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.750 -34.318 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.377 -32.648 4.957 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.436 -35.070 3.401 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.094 -35.652 3.587 1.00 0.00 H new ATOM 139 N HIS A 10 41.337 -31.656 0.982 1.00 0.00 N ATOM 140 CA HIS A 10 40.672 -30.562 0.283 1.00 0.00 C ATOM 141 C HIS A 10 39.282 -30.308 0.862 1.00 0.00 C ATOM 142 O HIS A 10 38.739 -29.213 0.716 1.00 0.00 O ATOM 143 CB HIS A 10 40.556 -30.888 -1.207 1.00 0.00 C ATOM 144 CG HIS A 10 39.614 -32.045 -1.399 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.192 -32.839 -0.344 1.00 0.00 N ATOM 146 CD2 HIS A 10 39.002 -32.553 -2.519 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.364 -33.772 -0.845 1.00 0.00 C ATOM 148 NE2 HIS A 10 38.214 -33.645 -2.165 1.00 0.00 N ATOM 0 H HIS A 10 41.843 -32.301 0.375 1.00 0.00 H new ATOM 0 HA HIS A 10 41.271 -29.661 0.414 1.00 0.00 H new ATOM 0 HB2 HIS A 10 40.194 -30.017 -1.753 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.537 -31.134 -1.613 1.00 0.00 H new ATOM 0 HD1 HIS A 10 39.461 -32.734 0.634 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.115 -32.165 -3.521 1.00 0.00 H new ATOM 0 HE1 HIS A 10 37.879 -34.532 -0.251 1.00 0.00 H new HETATM 157 N NH2 A 11 38.672 -31.262 1.512 1.00 0.00 N TER 160 NH2 A 11