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= -0.967 K(o=-0.97,f=-3.5!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 10 HIS : no HE2:sc= -0.972! C(o=-0.97!,f=-7.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.058 -41.191 3.468 1.00 0.00 C HETATM 2 O ACE A 1 43.889 -41.560 3.345 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.962 -41.049 2.250 1.00 0.00 C HETATM 0 H1 ACE A 1 46.306 -40.018 2.171 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.821 -41.711 2.355 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.406 -41.316 1.351 1.00 0.00 H new ATOM 7 N VAL A 2 45.604 -40.897 4.645 1.00 0.00 N ATOM 8 CA VAL A 2 44.840 -40.996 5.876 1.00 0.00 C ATOM 9 C VAL A 2 45.684 -40.572 7.079 1.00 0.00 C ATOM 10 O VAL A 2 45.162 -40.294 8.158 1.00 0.00 O ATOM 11 CB VAL A 2 44.327 -42.437 6.047 1.00 0.00 C ATOM 12 CG1 VAL A 2 45.409 -43.433 5.600 1.00 0.00 C ATOM 13 CG2 VAL A 2 43.964 -42.700 7.513 1.00 0.00 C ATOM 0 H VAL A 2 46.569 -40.590 4.768 1.00 0.00 H new ATOM 0 HA VAL A 2 43.987 -40.319 5.819 1.00 0.00 H new ATOM 0 HB VAL A 2 43.437 -42.567 5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 2 45.040 -44.451 5.724 1.00 0.00 H new ATOM 0 HG12 VAL A 2 45.652 -43.260 4.552 1.00 0.00 H new ATOM 0 HG13 VAL A 2 46.304 -43.295 6.207 1.00 0.00 H new ATOM 0 HG21 VAL A 2 43.602 -43.723 7.620 1.00 0.00 H new ATOM 0 HG22 VAL A 2 44.846 -42.560 8.137 1.00 0.00 H new ATOM 0 HG23 VAL A 2 43.185 -42.005 7.825 1.00 0.00 H new ATOM 23 N LEU A 3 46.984 -40.525 6.869 1.00 0.00 N ATOM 24 CA LEU A 3 47.933 -40.130 7.916 1.00 0.00 C ATOM 25 C LEU A 3 48.456 -38.737 7.621 1.00 0.00 C ATOM 26 O LEU A 3 48.985 -38.050 8.494 1.00 0.00 O ATOM 27 CB LEU A 3 49.106 -41.116 7.957 1.00 0.00 C ATOM 28 CG LEU A 3 48.591 -42.525 8.299 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.579 -43.576 7.784 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.444 -42.684 9.820 1.00 0.00 C ATOM 0 H LEU A 3 47.421 -40.756 5.977 1.00 0.00 H new ATOM 0 HA LEU A 3 47.426 -40.136 8.881 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.616 -41.129 6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.836 -40.796 8.700 1.00 0.00 H new ATOM 0 HG LEU A 3 47.619 -42.664 7.825 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.211 -44.572 8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.680 -43.481 6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.551 -43.423 8.254 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.079 -43.685 10.048 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.413 -42.534 10.297 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.736 -41.946 10.196 1.00 0.00 H new ATOM 42 N VAL A 4 48.284 -38.334 6.370 1.00 0.00 N ATOM 43 CA VAL A 4 48.715 -37.017 5.907 1.00 0.00 C ATOM 44 C VAL A 4 47.596 -36.383 5.098 1.00 0.00 C ATOM 45 O VAL A 4 47.576 -35.171 4.873 1.00 0.00 O ATOM 46 CB VAL A 4 49.970 -37.145 5.043 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.085 -37.804 5.857 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.659 -38.006 3.817 1.00 0.00 C ATOM 0 H VAL A 4 47.844 -38.905 5.648 1.00 0.00 H new ATOM 0 HA VAL A 4 48.947 -36.391 6.768 1.00 0.00 H new ATOM 0 HB VAL A 4 50.291 -36.155 4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.980 -37.895 5.241 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.307 -37.192 6.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.764 -38.794 6.179 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.553 -38.098 3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.338 -38.996 4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.864 -37.538 3.236 1.00 0.00 H new ATOM 58 N ASN A 5 46.657 -37.218 4.673 1.00 0.00 N ATOM 59 CA ASN A 5 45.525 -36.748 3.900 1.00 0.00 C ATOM 60 C ASN A 5 44.596 -35.930 4.784 1.00 0.00 C ATOM 61 O ASN A 5 44.157 -34.844 4.408 1.00 0.00 O ATOM 62 CB ASN A 5 44.760 -37.933 3.312 1.00 0.00 C ATOM 63 CG ASN A 5 43.645 -37.432 2.400 1.00 0.00 C ATOM 64 OD1 ASN A 5 42.813 -36.628 2.820 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.578 -37.862 1.170 1.00 0.00 N ATOM 0 H ASN A 5 46.660 -38.222 4.852 1.00 0.00 H new ATOM 0 HA ASN A 5 45.893 -36.122 3.087 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.440 -38.573 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.340 -38.540 4.114 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.835 -37.532 0.554 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.269 -38.528 0.824 1.00 0.00 H new ATOM 72 N GLU A 6 44.305 -36.466 5.965 1.00 0.00 N ATOM 73 CA GLU A 6 43.431 -35.803 6.916 1.00 0.00 C ATOM 74 C GLU A 6 43.777 -34.324 7.036 1.00 0.00 C ATOM 75 O GLU A 6 42.998 -33.530 7.565 1.00 0.00 O ATOM 76 CB GLU A 6 43.555 -36.486 8.278 1.00 0.00 C ATOM 77 CG GLU A 6 42.730 -37.777 8.296 1.00 0.00 C ATOM 78 CD GLU A 6 41.242 -37.443 8.317 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.874 -36.511 9.011 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.492 -38.126 7.638 1.00 0.00 O ATOM 0 H GLU A 6 44.667 -37.365 6.284 1.00 0.00 H new ATOM 0 HA GLU A 6 42.403 -35.879 6.561 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.601 -36.711 8.487 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.210 -35.814 9.064 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.964 -38.380 7.419 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.990 -38.373 9.171 1.00 0.00 H new ATOM 87 N ILE A 7 44.955 -33.970 6.546 1.00 0.00 N ATOM 88 CA ILE A 7 45.427 -32.591 6.593 1.00 0.00 C ATOM 89 C ILE A 7 45.116 -31.876 5.289 1.00 0.00 C ATOM 90 O ILE A 7 44.177 -31.083 5.209 1.00 0.00 O ATOM 91 CB ILE A 7 46.932 -32.580 6.808 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.246 -33.249 8.147 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.439 -31.136 6.818 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.736 -33.595 8.219 1.00 0.00 C ATOM 0 H ILE A 7 45.606 -34.621 6.108 1.00 0.00 H new ATOM 0 HA ILE A 7 44.922 -32.079 7.412 1.00 0.00 H new ATOM 0 HB ILE A 7 47.425 -33.123 6.002 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.978 -32.584 8.968 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.648 -34.153 8.261 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.518 -31.130 6.972 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.206 -30.662 5.864 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.954 -30.586 7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.953 -34.071 9.175 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.991 -34.277 7.408 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.326 -32.683 8.125 1.00 0.00 H new ATOM 106 N LEU A 8 45.912 -32.171 4.266 1.00 0.00 N ATOM 107 CA LEU A 8 45.714 -31.562 2.960 1.00 0.00 C ATOM 108 C LEU A 8 44.280 -31.781 2.505 1.00 0.00 C ATOM 109 O LEU A 8 43.837 -31.208 1.509 1.00 0.00 O ATOM 110 CB LEU A 8 46.679 -32.178 1.944 1.00 0.00 C ATOM 111 CG LEU A 8 48.133 -31.890 2.369 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.067 -32.957 1.788 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.572 -30.512 1.856 1.00 0.00 C ATOM 0 H LEU A 8 46.694 -32.824 4.317 1.00 0.00 H new ATOM 0 HA LEU A 8 45.910 -30.492 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.515 -33.254 1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.491 -31.766 0.953 1.00 0.00 H new ATOM 0 HG LEU A 8 48.185 -31.906 3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.093 -32.747 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.772 -33.939 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.001 -32.945 0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.600 -30.320 2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.508 -30.491 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.920 -29.744 2.272 1.00 0.00 H new ATOM 125 N ASN A 9 43.570 -32.628 3.251 1.00 0.00 N ATOM 126 CA ASN A 9 42.176 -32.952 2.948 1.00 0.00 C ATOM 127 C ASN A 9 41.446 -31.761 2.328 1.00 0.00 C ATOM 128 O ASN A 9 41.309 -30.710 2.954 1.00 0.00 O ATOM 129 CB ASN A 9 41.450 -33.380 4.227 1.00 0.00 C ATOM 130 CG ASN A 9 39.975 -33.633 3.930 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.641 -34.280 2.938 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.066 -33.159 4.739 1.00 0.00 N ATOM 0 H ASN A 9 43.940 -33.104 4.074 1.00 0.00 H new ATOM 0 HA ASN A 9 42.175 -33.769 2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.908 -34.283 4.630 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.549 -32.605 4.988 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.078 -33.325 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.344 -32.623 5.561 1.00 0.00 H new ATOM 139 N HIS A 10 40.979 -31.935 1.094 1.00 0.00 N ATOM 140 CA HIS A 10 40.267 -30.871 0.394 1.00 0.00 C ATOM 141 C HIS A 10 39.304 -30.148 1.336 1.00 0.00 C ATOM 142 O HIS A 10 39.664 -29.134 1.933 1.00 0.00 O ATOM 143 CB HIS A 10 39.489 -31.455 -0.785 1.00 0.00 C ATOM 144 CG HIS A 10 38.719 -30.361 -1.472 1.00 0.00 C ATOM 145 ND1 HIS A 10 37.603 -29.771 -0.903 1.00 0.00 N ATOM 146 CD2 HIS A 10 38.896 -29.737 -2.683 1.00 0.00 C ATOM 147 CE1 HIS A 10 37.152 -28.838 -1.761 1.00 0.00 C ATOM 148 NE2 HIS A 10 37.905 -28.776 -2.863 1.00 0.00 N ATOM 0 H HIS A 10 41.080 -32.799 0.561 1.00 0.00 H new ATOM 0 HA HIS A 10 41.000 -30.152 0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 10 40.175 -31.928 -1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.807 -32.230 -0.436 1.00 0.00 H new ATOM 0 HD1 HIS A 10 37.196 -30.002 0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.684 -29.958 -3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 10 36.288 -28.216 -1.581 1.00 0.00 H new HETATM 157 N NH2 A 11 38.101 -30.621 1.511 1.00 0.00 N TER 160 NH2 A 11