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= -0.433 K(o=-0.43,f=-2.3!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.29 F(o=-1.1,f=-0.29) USER MOD Single : A 10 HIS : no HE2:sc= -0.849! C(o=-0.85!,f=-6.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.574 -41.399 3.791 1.00 0.00 C HETATM 2 O ACE A 1 44.491 -40.898 3.489 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.584 -41.780 2.715 1.00 0.00 C HETATM 0 H1 ACE A 1 47.510 -41.226 2.872 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.787 -42.849 2.769 1.00 0.00 H new HETATM 0 H3 ACE A 1 46.178 -41.537 1.733 1.00 0.00 H new ATOM 7 N VAL A 2 45.936 -41.639 5.051 1.00 0.00 N ATOM 8 CA VAL A 2 45.070 -41.327 6.171 1.00 0.00 C ATOM 9 C VAL A 2 45.898 -40.915 7.378 1.00 0.00 C ATOM 10 O VAL A 2 45.432 -40.959 8.518 1.00 0.00 O ATOM 11 CB VAL A 2 44.232 -42.549 6.518 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.394 -42.948 5.305 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.156 -43.706 6.904 1.00 0.00 C ATOM 0 H VAL A 2 46.831 -42.051 5.315 1.00 0.00 H new ATOM 0 HA VAL A 2 44.416 -40.500 5.895 1.00 0.00 H new ATOM 0 HB VAL A 2 43.574 -42.316 7.355 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.792 -43.823 5.550 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.738 -42.123 5.029 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.053 -43.183 4.469 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.557 -44.582 7.153 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.813 -43.941 6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.756 -43.420 7.767 1.00 0.00 H new ATOM 23 N LEU A 3 47.135 -40.513 7.110 1.00 0.00 N ATOM 24 CA LEU A 3 48.061 -40.081 8.161 1.00 0.00 C ATOM 25 C LEU A 3 48.512 -38.656 7.887 1.00 0.00 C ATOM 26 O LEU A 3 49.098 -37.993 8.744 1.00 0.00 O ATOM 27 CB LEU A 3 49.280 -41.006 8.187 1.00 0.00 C ATOM 28 CG LEU A 3 48.827 -42.455 8.438 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.888 -43.430 7.916 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.625 -42.697 9.941 1.00 0.00 C ATOM 0 H LEU A 3 47.526 -40.476 6.169 1.00 0.00 H new ATOM 0 HA LEU A 3 47.555 -40.123 9.126 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.817 -40.942 7.241 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.971 -40.690 8.968 1.00 0.00 H new ATOM 0 HG LEU A 3 47.885 -42.618 7.915 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.561 -44.454 8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 3 50.028 -43.277 6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.831 -43.253 8.434 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.305 -43.726 10.104 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.563 -42.521 10.467 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.863 -42.016 10.320 1.00 0.00 H new ATOM 42 N VAL A 4 48.225 -38.198 6.674 1.00 0.00 N ATOM 43 CA VAL A 4 48.588 -36.848 6.250 1.00 0.00 C ATOM 44 C VAL A 4 47.551 -36.308 5.273 1.00 0.00 C ATOM 45 O VAL A 4 47.477 -35.104 5.025 1.00 0.00 O ATOM 46 CB VAL A 4 49.962 -36.861 5.585 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.005 -37.391 6.571 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.923 -37.766 4.351 1.00 0.00 C ATOM 0 H VAL A 4 47.739 -38.744 5.962 1.00 0.00 H new ATOM 0 HA VAL A 4 48.620 -36.203 7.128 1.00 0.00 H new ATOM 0 HB VAL A 4 50.228 -35.847 5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.985 -37.399 6.094 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.035 -36.747 7.450 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.739 -38.404 6.872 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.904 -37.776 3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.655 -38.779 4.651 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.182 -37.389 3.646 1.00 0.00 H new ATOM 58 N ASN A 5 46.750 -37.211 4.724 1.00 0.00 N ATOM 59 CA ASN A 5 45.718 -36.831 3.783 1.00 0.00 C ATOM 60 C ASN A 5 44.628 -36.029 4.485 1.00 0.00 C ATOM 61 O ASN A 5 44.211 -34.975 4.007 1.00 0.00 O ATOM 62 CB ASN A 5 45.105 -38.079 3.148 1.00 0.00 C ATOM 63 CG ASN A 5 44.295 -37.695 1.915 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.479 -36.775 1.969 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.472 -38.350 0.799 1.00 0.00 N ATOM 0 H ASN A 5 46.799 -38.211 4.917 1.00 0.00 H new ATOM 0 HA ASN A 5 46.168 -36.213 3.006 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.892 -38.780 2.872 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.465 -38.587 3.870 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.933 -38.100 -0.030 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.149 -39.112 0.757 1.00 0.00 H new ATOM 72 N GLU A 6 44.173 -36.545 5.622 1.00 0.00 N ATOM 73 CA GLU A 6 43.132 -35.895 6.396 1.00 0.00 C ATOM 74 C GLU A 6 43.388 -34.399 6.516 1.00 0.00 C ATOM 75 O GLU A 6 42.499 -33.629 6.881 1.00 0.00 O ATOM 76 CB GLU A 6 43.062 -36.525 7.787 1.00 0.00 C ATOM 77 CG GLU A 6 42.371 -37.889 7.707 1.00 0.00 C ATOM 78 CD GLU A 6 40.873 -37.703 7.487 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.200 -37.304 8.424 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.421 -37.961 6.384 1.00 0.00 O ATOM 0 H GLU A 6 44.514 -37.417 6.026 1.00 0.00 H new ATOM 0 HA GLU A 6 42.182 -36.034 5.881 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.066 -36.640 8.195 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.515 -35.870 8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.797 -38.474 6.892 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.545 -38.449 8.626 1.00 0.00 H new ATOM 87 N ILE A 7 44.611 -33.999 6.208 1.00 0.00 N ATOM 88 CA ILE A 7 45.006 -32.594 6.281 1.00 0.00 C ATOM 89 C ILE A 7 44.864 -31.930 4.923 1.00 0.00 C ATOM 90 O ILE A 7 43.911 -31.189 4.674 1.00 0.00 O ATOM 91 CB ILE A 7 46.454 -32.496 6.724 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.594 -33.122 8.113 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.876 -31.025 6.775 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.071 -33.384 8.418 1.00 0.00 C ATOM 0 H ILE A 7 45.354 -34.628 5.903 1.00 0.00 H new ATOM 0 HA ILE A 7 44.358 -32.089 6.997 1.00 0.00 H new ATOM 0 HB ILE A 7 47.093 -33.026 6.018 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.170 -32.457 8.866 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.033 -34.055 8.160 1.00 0.00 H new ATOM 0 HG21 ILE A 7 47.916 -30.956 7.093 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.769 -30.581 5.785 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.244 -30.489 7.483 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.165 -33.830 9.408 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.481 -34.066 7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.621 -32.443 8.390 1.00 0.00 H new ATOM 106 N LEU A 8 45.818 -32.211 4.040 1.00 0.00 N ATOM 107 CA LEU A 8 45.792 -31.646 2.700 1.00 0.00 C ATOM 108 C LEU A 8 44.464 -31.970 2.038 1.00 0.00 C ATOM 109 O LEU A 8 44.151 -31.461 0.962 1.00 0.00 O ATOM 110 CB LEU A 8 46.940 -32.221 1.865 1.00 0.00 C ATOM 111 CG LEU A 8 48.289 -31.823 2.496 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.368 -32.832 2.093 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.709 -30.427 2.014 1.00 0.00 C ATOM 0 H LEU A 8 46.612 -32.822 4.229 1.00 0.00 H new ATOM 0 HA LEU A 8 45.910 -30.564 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.857 -33.307 1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.881 -31.848 0.842 1.00 0.00 H new ATOM 0 HG LEU A 8 48.176 -31.814 3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.319 -32.546 2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.086 -33.825 2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.468 -32.844 1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.663 -30.158 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.811 -30.432 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.951 -29.699 2.304 1.00 0.00 H new ATOM 125 N ASN A 9 43.695 -32.835 2.700 1.00 0.00 N ATOM 126 CA ASN A 9 42.388 -33.260 2.203 1.00 0.00 C ATOM 127 C ASN A 9 41.701 -32.151 1.405 1.00 0.00 C ATOM 128 O ASN A 9 41.830 -32.084 0.183 1.00 0.00 O ATOM 129 CB ASN A 9 41.490 -33.666 3.376 1.00 0.00 C ATOM 130 CG ASN A 9 40.097 -34.028 2.869 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.964 -34.576 1.693 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 39.106 -33.806 3.564 1.00 0.00 N flip ATOM 0 H ASN A 9 43.959 -33.258 3.590 1.00 0.00 H new ATOM 0 HA ASN A 9 42.548 -34.111 1.541 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.926 -34.516 3.901 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.423 -32.848 4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.213 -33.377 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 9 38.177 -34.051 3.221 1.00 0.00 H new ATOM 139 N HIS A 10 40.975 -31.286 2.108 1.00 0.00 N ATOM 140 CA HIS A 10 40.275 -30.188 1.464 1.00 0.00 C ATOM 141 C HIS A 10 39.639 -29.276 2.510 1.00 0.00 C ATOM 142 O HIS A 10 40.162 -28.200 2.796 1.00 0.00 O ATOM 143 CB HIS A 10 39.198 -30.732 0.525 1.00 0.00 C ATOM 144 CG HIS A 10 38.404 -29.593 -0.055 1.00 0.00 C ATOM 145 ND1 HIS A 10 37.582 -28.793 0.723 1.00 0.00 N ATOM 146 CD2 HIS A 10 38.297 -29.107 -1.335 1.00 0.00 C ATOM 147 CE1 HIS A 10 37.021 -27.877 -0.088 1.00 0.00 C ATOM 148 NE2 HIS A 10 37.424 -28.025 -1.353 1.00 0.00 N ATOM 0 H HIS A 10 40.859 -31.327 3.121 1.00 0.00 H new ATOM 0 HA HIS A 10 40.995 -29.609 0.885 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.659 -31.311 -0.275 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.538 -31.408 1.068 1.00 0.00 H new ATOM 0 HD1 HIS A 10 37.430 -28.882 1.728 1.00 0.00 H new ATOM 0 HD2 HIS A 10 38.813 -29.505 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 10 36.330 -27.116 0.243 1.00 0.00 H new HETATM 157 N NH2 A 11 38.536 -29.647 3.101 1.00 0.00 N TER 160 NH2 A 11