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= -0.378 K(o=-0.38,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.341 K(o=-0.34,f=-3.2!) USER MOD Single : A 10 HIS : no HD1:sc= -1.35! C(o=-1.4!,f=-0.98!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 46.047 -42.348 4.842 1.00 0.00 C HETATM 2 O ACE A 1 46.093 -43.230 5.697 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.711 -42.546 3.483 1.00 0.00 C HETATM 0 H1 ACE A 1 45.960 -42.473 2.697 1.00 0.00 H new HETATM 0 H2 ACE A 1 47.469 -41.777 3.333 1.00 0.00 H new HETATM 0 H3 ACE A 1 47.179 -43.530 3.447 1.00 0.00 H new ATOM 7 N VAL A 2 45.430 -41.184 5.026 1.00 0.00 N ATOM 8 CA VAL A 2 44.755 -40.857 6.278 1.00 0.00 C ATOM 9 C VAL A 2 45.789 -40.586 7.350 1.00 0.00 C ATOM 10 O VAL A 2 45.479 -40.365 8.520 1.00 0.00 O ATOM 11 CB VAL A 2 43.829 -41.997 6.695 1.00 0.00 C ATOM 12 CG1 VAL A 2 42.731 -41.458 7.623 1.00 0.00 C ATOM 13 CG2 VAL A 2 43.203 -42.645 5.441 1.00 0.00 C ATOM 0 H VAL A 2 45.384 -40.449 4.320 1.00 0.00 H new ATOM 0 HA VAL A 2 44.147 -39.963 6.139 1.00 0.00 H new ATOM 0 HB VAL A 2 44.402 -42.753 7.231 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.072 -42.274 7.919 1.00 0.00 H new ATOM 0 HG12 VAL A 2 43.187 -41.020 8.511 1.00 0.00 H new ATOM 0 HG13 VAL A 2 42.153 -40.697 7.099 1.00 0.00 H new ATOM 0 HG21 VAL A 2 42.543 -43.458 5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 2 42.630 -41.897 4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 2 43.993 -43.038 4.801 1.00 0.00 H new ATOM 23 N LEU A 3 47.026 -40.599 6.904 1.00 0.00 N ATOM 24 CA LEU A 3 48.180 -40.350 7.771 1.00 0.00 C ATOM 25 C LEU A 3 48.676 -38.931 7.553 1.00 0.00 C ATOM 26 O LEU A 3 49.377 -38.360 8.388 1.00 0.00 O ATOM 27 CB LEU A 3 49.303 -41.338 7.444 1.00 0.00 C ATOM 28 CG LEU A 3 48.790 -42.779 7.601 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.661 -43.732 6.777 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.841 -43.204 9.075 1.00 0.00 C ATOM 0 H LEU A 3 47.271 -40.782 5.931 1.00 0.00 H new ATOM 0 HA LEU A 3 47.882 -40.480 8.811 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.657 -41.177 6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.152 -41.170 8.107 1.00 0.00 H new ATOM 0 HG LEU A 3 47.760 -42.821 7.248 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.293 -44.752 6.892 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.618 -43.447 5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.692 -43.677 7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.475 -44.226 9.172 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.869 -43.151 9.434 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.215 -42.537 9.668 1.00 0.00 H new ATOM 42 N VAL A 4 48.290 -38.374 6.413 1.00 0.00 N ATOM 43 CA VAL A 4 48.671 -37.017 6.044 1.00 0.00 C ATOM 44 C VAL A 4 47.588 -36.397 5.173 1.00 0.00 C ATOM 45 O VAL A 4 47.559 -35.184 4.958 1.00 0.00 O ATOM 46 CB VAL A 4 49.996 -37.034 5.283 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.084 -37.646 6.165 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.842 -37.871 4.010 1.00 0.00 C ATOM 0 H VAL A 4 47.708 -38.846 5.722 1.00 0.00 H new ATOM 0 HA VAL A 4 48.789 -36.423 6.951 1.00 0.00 H new ATOM 0 HB VAL A 4 50.275 -36.014 5.017 1.00 0.00 H new ATOM 0 HG11 VAL A 4 52.029 -37.658 5.622 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.194 -37.052 7.072 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.806 -38.666 6.431 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.787 -37.884 3.466 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.563 -38.890 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.067 -37.435 3.380 1.00 0.00 H new ATOM 58 N ASN A 5 46.694 -37.243 4.676 1.00 0.00 N ATOM 59 CA ASN A 5 45.608 -36.783 3.834 1.00 0.00 C ATOM 60 C ASN A 5 44.621 -35.957 4.649 1.00 0.00 C ATOM 61 O ASN A 5 44.240 -34.856 4.255 1.00 0.00 O ATOM 62 CB ASN A 5 44.886 -37.981 3.216 1.00 0.00 C ATOM 63 CG ASN A 5 44.003 -37.520 2.061 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.192 -36.608 2.224 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.112 -38.099 0.897 1.00 0.00 N ATOM 0 H ASN A 5 46.703 -38.249 4.844 1.00 0.00 H new ATOM 0 HA ASN A 5 46.021 -36.160 3.040 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.614 -38.710 2.860 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.279 -38.480 3.972 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.525 -37.796 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.784 -38.854 0.764 1.00 0.00 H new ATOM 72 N GLU A 6 44.209 -36.507 5.788 1.00 0.00 N ATOM 73 CA GLU A 6 43.265 -35.840 6.665 1.00 0.00 C ATOM 74 C GLU A 6 43.617 -34.367 6.837 1.00 0.00 C ATOM 75 O GLU A 6 42.801 -33.572 7.303 1.00 0.00 O ATOM 76 CB GLU A 6 43.255 -36.538 8.027 1.00 0.00 C ATOM 77 CG GLU A 6 42.442 -37.834 7.944 1.00 0.00 C ATOM 78 CD GLU A 6 40.952 -37.514 7.901 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.491 -36.813 8.786 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.294 -37.974 6.983 1.00 0.00 O ATOM 0 H GLU A 6 44.520 -37.419 6.122 1.00 0.00 H new ATOM 0 HA GLU A 6 42.274 -35.897 6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.276 -36.758 8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.826 -35.877 8.781 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.727 -38.395 7.054 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.662 -38.466 8.804 1.00 0.00 H new ATOM 87 N ILE A 7 44.837 -34.018 6.462 1.00 0.00 N ATOM 88 CA ILE A 7 45.313 -32.643 6.575 1.00 0.00 C ATOM 89 C ILE A 7 45.104 -31.894 5.269 1.00 0.00 C ATOM 90 O ILE A 7 44.168 -31.104 5.135 1.00 0.00 O ATOM 91 CB ILE A 7 46.796 -32.647 6.903 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.004 -33.351 8.244 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.307 -31.207 6.992 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.485 -33.690 8.433 1.00 0.00 C ATOM 0 H ILE A 7 45.520 -34.669 6.075 1.00 0.00 H new ATOM 0 HA ILE A 7 44.750 -32.147 7.366 1.00 0.00 H new ATOM 0 HB ILE A 7 47.346 -33.172 6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.662 -32.711 9.057 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.406 -34.262 8.283 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.371 -31.212 7.227 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.149 -30.705 6.037 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.765 -30.676 7.775 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.624 -34.191 9.391 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.813 -34.348 7.628 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.073 -32.773 8.415 1.00 0.00 H new ATOM 106 N LEU A 8 45.981 -32.157 4.304 1.00 0.00 N ATOM 107 CA LEU A 8 45.883 -31.510 3.003 1.00 0.00 C ATOM 108 C LEU A 8 44.484 -31.704 2.442 1.00 0.00 C ATOM 109 O LEU A 8 44.111 -31.086 1.445 1.00 0.00 O ATOM 110 CB LEU A 8 46.915 -32.110 2.042 1.00 0.00 C ATOM 111 CG LEU A 8 48.337 -31.848 2.576 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.300 -32.904 2.028 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.819 -30.457 2.138 1.00 0.00 C ATOM 0 H LEU A 8 46.760 -32.808 4.398 1.00 0.00 H new ATOM 0 HA LEU A 8 46.082 -30.444 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.748 -33.182 1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.802 -31.671 1.051 1.00 0.00 H new ATOM 0 HG LEU A 8 48.315 -31.898 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.303 -32.714 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.973 -33.894 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.310 -32.857 0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.825 -30.283 2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.831 -30.402 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.144 -29.697 2.532 1.00 0.00 H new ATOM 125 N ASN A 9 43.722 -32.577 3.098 1.00 0.00 N ATOM 126 CA ASN A 9 42.354 -32.879 2.685 1.00 0.00 C ATOM 127 C ASN A 9 41.664 -31.647 2.097 1.00 0.00 C ATOM 128 O ASN A 9 41.971 -30.516 2.469 1.00 0.00 O ATOM 129 CB ASN A 9 41.546 -33.389 3.882 1.00 0.00 C ATOM 130 CG ASN A 9 40.091 -33.611 3.477 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.818 -34.080 2.371 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.137 -33.299 4.310 1.00 0.00 N ATOM 0 H ASN A 9 44.032 -33.090 3.923 1.00 0.00 H new ATOM 0 HA ASN A 9 42.402 -33.649 1.915 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.975 -34.321 4.250 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.598 -32.669 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.162 -33.443 4.046 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.366 -32.911 5.225 1.00 0.00 H new ATOM 139 N HIS A 10 40.726 -31.879 1.183 1.00 0.00 N ATOM 140 CA HIS A 10 39.998 -30.791 0.554 1.00 0.00 C ATOM 141 C HIS A 10 38.889 -31.335 -0.341 1.00 0.00 C ATOM 142 O HIS A 10 37.869 -31.813 0.155 1.00 0.00 O ATOM 143 CB HIS A 10 40.954 -29.929 -0.272 1.00 0.00 C ATOM 144 CG HIS A 10 40.180 -28.855 -0.986 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.461 -27.884 -0.304 1.00 0.00 N ATOM 146 CD2 HIS A 10 40.001 -28.584 -2.320 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.889 -27.084 -1.221 1.00 0.00 C ATOM 148 NE2 HIS A 10 39.186 -27.465 -2.466 1.00 0.00 N ATOM 0 H HIS A 10 40.456 -32.810 0.865 1.00 0.00 H new ATOM 0 HA HIS A 10 39.548 -30.180 1.336 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.706 -29.479 0.377 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.486 -30.549 -0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.428 -29.153 -3.133 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.265 -26.236 -0.980 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.881 -27.030 -3.337 1.00 0.00 H new HETATM 157 N NH2 A 11 39.029 -31.290 -1.638 1.00 0.00 N TER 160 NH2 A 11