USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=0 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= -0.507 K(o=-0.51,f=-1.7!) USER MOD Single : A 9 ASN : amide:sc= -0.79 K(o=-0.79,f=-3.9!) USER MOD Single : A 10 HIS : no HD1:sc= -0.432 K(o=-0.43,f=-1.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.172 -41.206 3.612 1.00 0.00 C HETATM 2 O ACE A 1 44.072 -40.678 3.437 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.089 -41.510 2.431 1.00 0.00 C HETATM 0 H1 ACE A 1 47.030 -40.974 2.554 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.285 -42.581 2.389 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.608 -41.192 1.506 1.00 0.00 H new ATOM 7 N VAL A 2 45.631 -41.546 4.815 1.00 0.00 N ATOM 8 CA VAL A 2 44.860 -41.316 6.023 1.00 0.00 C ATOM 9 C VAL A 2 45.790 -41.042 7.195 1.00 0.00 C ATOM 10 O VAL A 2 45.414 -41.199 8.357 1.00 0.00 O ATOM 11 CB VAL A 2 44.010 -42.542 6.321 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.081 -42.814 5.140 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.922 -43.750 6.541 1.00 0.00 C ATOM 0 H VAL A 2 46.539 -41.984 4.973 1.00 0.00 H new ATOM 0 HA VAL A 2 44.215 -40.450 5.875 1.00 0.00 H new ATOM 0 HB VAL A 2 43.416 -42.366 7.218 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.471 -43.692 5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.433 -41.952 4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.675 -42.992 4.243 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.315 -44.630 6.755 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.514 -43.927 5.643 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.587 -43.555 7.382 1.00 0.00 H new ATOM 23 N LEU A 3 47.009 -40.627 6.873 1.00 0.00 N ATOM 24 CA LEU A 3 48.022 -40.318 7.883 1.00 0.00 C ATOM 25 C LEU A 3 48.535 -38.907 7.660 1.00 0.00 C ATOM 26 O LEU A 3 49.316 -38.373 8.449 1.00 0.00 O ATOM 27 CB LEU A 3 49.181 -41.309 7.770 1.00 0.00 C ATOM 28 CG LEU A 3 48.658 -42.744 7.958 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.625 -43.738 7.309 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.533 -43.072 9.454 1.00 0.00 C ATOM 0 H LEU A 3 47.325 -40.495 5.912 1.00 0.00 H new ATOM 0 HA LEU A 3 47.581 -40.395 8.877 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.662 -41.212 6.797 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.937 -41.086 8.523 1.00 0.00 H new ATOM 0 HG LEU A 3 47.678 -42.821 7.487 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.250 -44.752 7.445 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.708 -43.522 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.606 -43.648 7.775 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.162 -44.090 9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.510 -42.984 9.929 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.838 -42.375 9.922 1.00 0.00 H new ATOM 42 N VAL A 4 48.077 -38.319 6.567 1.00 0.00 N ATOM 43 CA VAL A 4 48.462 -36.964 6.195 1.00 0.00 C ATOM 44 C VAL A 4 47.346 -36.339 5.369 1.00 0.00 C ATOM 45 O VAL A 4 47.099 -35.135 5.429 1.00 0.00 O ATOM 46 CB VAL A 4 49.773 -37.005 5.392 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.723 -38.164 4.397 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.971 -35.690 4.628 1.00 0.00 C ATOM 0 H VAL A 4 47.431 -38.763 5.914 1.00 0.00 H new ATOM 0 HA VAL A 4 48.622 -36.361 7.089 1.00 0.00 H new ATOM 0 HB VAL A 4 50.605 -37.143 6.082 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.652 -38.194 3.827 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.598 -39.102 4.937 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.884 -38.023 3.716 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.903 -35.734 4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.138 -35.539 3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 4 50.013 -34.861 5.335 1.00 0.00 H new ATOM 58 N ASN A 5 46.677 -37.177 4.601 1.00 0.00 N ATOM 59 CA ASN A 5 45.584 -36.727 3.763 1.00 0.00 C ATOM 60 C ASN A 5 44.621 -35.858 4.566 1.00 0.00 C ATOM 61 O ASN A 5 44.150 -34.828 4.086 1.00 0.00 O ATOM 62 CB ASN A 5 44.833 -37.930 3.193 1.00 0.00 C ATOM 63 CG ASN A 5 43.913 -37.484 2.062 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.127 -36.552 2.230 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.963 -38.098 0.911 1.00 0.00 N ATOM 0 H ASN A 5 46.873 -38.176 4.540 1.00 0.00 H new ATOM 0 HA ASN A 5 45.996 -36.136 2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.543 -38.671 2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.250 -38.410 3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.350 -37.805 0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.615 -38.870 0.773 1.00 0.00 H new ATOM 72 N GLU A 6 44.327 -36.292 5.790 1.00 0.00 N ATOM 73 CA GLU A 6 43.414 -35.569 6.657 1.00 0.00 C ATOM 74 C GLU A 6 43.763 -34.091 6.711 1.00 0.00 C ATOM 75 O GLU A 6 42.900 -33.240 6.933 1.00 0.00 O ATOM 76 CB GLU A 6 43.461 -36.163 8.067 1.00 0.00 C ATOM 77 CG GLU A 6 42.224 -35.723 8.855 1.00 0.00 C ATOM 78 CD GLU A 6 42.331 -36.198 10.300 1.00 0.00 C ATOM 79 OE1 GLU A 6 43.305 -36.861 10.614 1.00 0.00 O ATOM 80 OE2 GLU A 6 41.437 -35.891 11.072 1.00 0.00 O ATOM 0 H GLU A 6 44.711 -37.143 6.200 1.00 0.00 H new ATOM 0 HA GLU A 6 42.408 -35.667 6.250 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.501 -37.251 8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.366 -35.836 8.580 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.131 -34.637 8.826 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.325 -36.132 8.395 1.00 0.00 H new ATOM 87 N ILE A 7 45.034 -33.798 6.510 1.00 0.00 N ATOM 88 CA ILE A 7 45.515 -32.424 6.538 1.00 0.00 C ATOM 89 C ILE A 7 45.255 -31.744 5.208 1.00 0.00 C ATOM 90 O ILE A 7 44.356 -30.913 5.082 1.00 0.00 O ATOM 91 CB ILE A 7 47.009 -32.404 6.811 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.289 -33.091 8.153 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.501 -30.955 6.857 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.763 -33.491 8.234 1.00 0.00 C ATOM 0 H ILE A 7 45.756 -34.494 6.325 1.00 0.00 H new ATOM 0 HA ILE A 7 44.984 -31.893 7.328 1.00 0.00 H new ATOM 0 HB ILE A 7 47.534 -32.935 6.017 1.00 0.00 H new ATOM 0 HG12 ILE A 7 47.040 -32.419 8.975 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.657 -33.973 8.259 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.573 -30.941 7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.300 -30.472 5.901 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.980 -30.419 7.650 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.956 -33.979 9.190 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.999 -34.179 7.422 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.387 -32.601 8.148 1.00 0.00 H new ATOM 106 N LEU A 8 46.047 -32.119 4.207 1.00 0.00 N ATOM 107 CA LEU A 8 45.893 -31.553 2.877 1.00 0.00 C ATOM 108 C LEU A 8 44.462 -31.752 2.410 1.00 0.00 C ATOM 109 O LEU A 8 44.045 -31.213 1.384 1.00 0.00 O ATOM 110 CB LEU A 8 46.856 -32.235 1.900 1.00 0.00 C ATOM 111 CG LEU A 8 48.312 -31.957 2.328 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.230 -33.062 1.793 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.782 -30.607 1.770 1.00 0.00 C ATOM 0 H LEU A 8 46.795 -32.807 4.293 1.00 0.00 H new ATOM 0 HA LEU A 8 46.122 -30.488 2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.671 -33.309 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.687 -31.865 0.889 1.00 0.00 H new ATOM 0 HG LEU A 8 48.354 -31.934 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.257 -32.861 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.914 -34.024 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.173 -33.087 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.811 -30.424 2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.728 -30.625 0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.141 -29.812 2.152 1.00 0.00 H new ATOM 125 N ASN A 9 43.720 -32.544 3.185 1.00 0.00 N ATOM 126 CA ASN A 9 42.324 -32.846 2.883 1.00 0.00 C ATOM 127 C ASN A 9 41.628 -31.670 2.195 1.00 0.00 C ATOM 128 O ASN A 9 41.938 -30.510 2.464 1.00 0.00 O ATOM 129 CB ASN A 9 41.573 -33.184 4.175 1.00 0.00 C ATOM 130 CG ASN A 9 40.100 -33.433 3.873 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.757 -33.915 2.794 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.200 -33.130 4.770 1.00 0.00 N ATOM 0 H ASN A 9 44.068 -32.990 4.033 1.00 0.00 H new ATOM 0 HA ASN A 9 42.311 -33.699 2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 9 42.012 -34.067 4.640 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.673 -32.366 4.888 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.212 -33.293 4.576 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.485 -32.731 5.664 1.00 0.00 H new ATOM 139 N HIS A 10 40.687 -31.983 1.309 1.00 0.00 N ATOM 140 CA HIS A 10 39.953 -30.954 0.592 1.00 0.00 C ATOM 141 C HIS A 10 38.841 -31.577 -0.248 1.00 0.00 C ATOM 142 O HIS A 10 39.115 -32.271 -1.226 1.00 0.00 O ATOM 143 CB HIS A 10 40.903 -30.167 -0.312 1.00 0.00 C ATOM 144 CG HIS A 10 40.123 -29.160 -1.113 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.465 -29.496 -2.285 1.00 0.00 N ATOM 146 CD2 HIS A 10 39.885 -27.821 -0.920 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.869 -28.382 -2.751 1.00 0.00 C ATOM 148 NE2 HIS A 10 39.093 -27.333 -1.955 1.00 0.00 N ATOM 0 H HIS A 10 40.418 -32.938 1.073 1.00 0.00 H new ATOM 0 HA HIS A 10 39.506 -30.278 1.320 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.658 -29.661 0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.431 -30.847 -0.980 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.256 -27.236 -0.091 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.282 -28.342 -3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.756 -26.378 -2.079 1.00 0.00 H new HETATM 157 N NH2 A 11 37.596 -31.374 0.084 1.00 0.00 N TER 160 NH2 A 11