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= -0.454 K(o=-0.45,f=-1.9!) USER MOD Single : A 9 ASN : amide:sc= -3! C(o=-3!,f=-1.2!) USER MOD Single : A 10 HIS : no HD1:sc= -2.26 K(o=-2.3,f=-4.6!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.490 -41.404 3.729 1.00 0.00 C HETATM 2 O ACE A 1 44.466 -40.806 3.400 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.475 -41.904 2.678 1.00 0.00 C HETATM 0 H1 ACE A 1 47.448 -41.440 2.841 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.572 -42.987 2.756 1.00 0.00 H new HETATM 0 H3 ACE A 1 46.111 -41.643 1.684 1.00 0.00 H new ATOM 7 N VAL A 2 45.806 -41.658 5.000 1.00 0.00 N ATOM 8 CA VAL A 2 44.957 -41.240 6.101 1.00 0.00 C ATOM 9 C VAL A 2 45.806 -40.869 7.309 1.00 0.00 C ATOM 10 O VAL A 2 45.336 -40.879 8.446 1.00 0.00 O ATOM 11 CB VAL A 2 44.008 -42.370 6.469 1.00 0.00 C ATOM 12 CG1 VAL A 2 42.981 -42.550 5.352 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.803 -43.666 6.643 1.00 0.00 C ATOM 0 H VAL A 2 46.650 -42.154 5.286 1.00 0.00 H new ATOM 0 HA VAL A 2 44.382 -40.367 5.794 1.00 0.00 H new ATOM 0 HB VAL A 2 43.497 -42.130 7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.299 -43.359 5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.416 -41.626 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.494 -42.793 4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.124 -44.477 6.907 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.312 -43.908 5.710 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.540 -43.537 7.436 1.00 0.00 H new ATOM 23 N LEU A 3 47.064 -40.539 7.042 1.00 0.00 N ATOM 24 CA LEU A 3 48.012 -40.154 8.092 1.00 0.00 C ATOM 25 C LEU A 3 48.477 -38.724 7.862 1.00 0.00 C ATOM 26 O LEU A 3 49.052 -38.089 8.745 1.00 0.00 O ATOM 27 CB LEU A 3 49.222 -41.092 8.069 1.00 0.00 C ATOM 28 CG LEU A 3 48.759 -42.544 8.279 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.808 -43.508 7.716 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.569 -42.832 9.775 1.00 0.00 C ATOM 0 H LEU A 3 47.458 -40.529 6.101 1.00 0.00 H new ATOM 0 HA LEU A 3 47.518 -40.225 9.061 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.746 -41.002 7.117 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.928 -40.809 8.850 1.00 0.00 H new ATOM 0 HG LEU A 3 47.810 -42.684 7.761 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.476 -44.535 7.867 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.939 -43.322 6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.757 -43.354 8.230 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.241 -43.863 9.908 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.514 -42.681 10.297 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.817 -42.157 10.183 1.00 0.00 H new ATOM 42 N VAL A 4 48.218 -38.234 6.657 1.00 0.00 N ATOM 43 CA VAL A 4 48.600 -36.875 6.273 1.00 0.00 C ATOM 44 C VAL A 4 47.575 -36.296 5.310 1.00 0.00 C ATOM 45 O VAL A 4 47.509 -35.084 5.104 1.00 0.00 O ATOM 46 CB VAL A 4 49.979 -36.885 5.616 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.015 -37.420 6.605 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.945 -37.786 4.378 1.00 0.00 C ATOM 0 H VAL A 4 47.742 -38.758 5.923 1.00 0.00 H new ATOM 0 HA VAL A 4 48.636 -36.255 7.168 1.00 0.00 H new ATOM 0 HB VAL A 4 50.248 -35.870 5.323 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.998 -37.426 6.134 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.039 -36.781 7.488 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.747 -38.435 6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.928 -37.795 3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.675 -38.800 4.673 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.208 -37.405 3.671 1.00 0.00 H new ATOM 58 N ASN A 5 46.773 -37.174 4.724 1.00 0.00 N ATOM 59 CA ASN A 5 45.751 -36.753 3.790 1.00 0.00 C ATOM 60 C ASN A 5 44.665 -35.969 4.519 1.00 0.00 C ATOM 61 O ASN A 5 44.208 -34.929 4.043 1.00 0.00 O ATOM 62 CB ASN A 5 45.135 -37.971 3.105 1.00 0.00 C ATOM 63 CG ASN A 5 44.333 -37.535 1.883 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.595 -36.550 1.944 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.431 -38.212 0.773 1.00 0.00 N ATOM 0 H ASN A 5 46.814 -38.181 4.882 1.00 0.00 H new ATOM 0 HA ASN A 5 46.208 -36.112 3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.920 -38.665 2.806 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.489 -38.503 3.803 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.896 -37.927 -0.047 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.043 -39.027 0.725 1.00 0.00 H new ATOM 72 N GLU A 6 44.259 -36.483 5.678 1.00 0.00 N ATOM 73 CA GLU A 6 43.230 -35.848 6.479 1.00 0.00 C ATOM 74 C GLU A 6 43.469 -34.345 6.571 1.00 0.00 C ATOM 75 O GLU A 6 42.570 -33.573 6.899 1.00 0.00 O ATOM 76 CB GLU A 6 43.218 -36.480 7.884 1.00 0.00 C ATOM 77 CG GLU A 6 41.808 -36.432 8.492 1.00 0.00 C ATOM 78 CD GLU A 6 41.398 -34.987 8.758 1.00 0.00 C ATOM 79 OE1 GLU A 6 41.930 -34.404 9.689 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.561 -34.486 8.028 1.00 0.00 O ATOM 0 H GLU A 6 44.633 -37.343 6.080 1.00 0.00 H new ATOM 0 HA GLU A 6 42.261 -36.004 6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.559 -37.514 7.826 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.916 -35.950 8.532 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.095 -36.901 7.814 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.785 -37.001 9.421 1.00 0.00 H new ATOM 87 N ILE A 7 44.700 -33.949 6.280 1.00 0.00 N ATOM 88 CA ILE A 7 45.090 -32.544 6.327 1.00 0.00 C ATOM 89 C ILE A 7 44.937 -31.900 4.958 1.00 0.00 C ATOM 90 O ILE A 7 43.989 -31.156 4.709 1.00 0.00 O ATOM 91 CB ILE A 7 46.545 -32.438 6.759 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.701 -33.053 8.152 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.964 -30.965 6.791 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.179 -33.353 8.420 1.00 0.00 C ATOM 0 H ILE A 7 45.451 -34.584 6.007 1.00 0.00 H new ATOM 0 HA ILE A 7 44.445 -32.029 7.038 1.00 0.00 H new ATOM 0 HB ILE A 7 47.179 -32.973 6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.316 -32.368 8.908 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.115 -33.969 8.224 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.006 -30.890 7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.848 -30.532 5.797 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.336 -30.423 7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.287 -33.791 9.412 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.549 -34.054 7.672 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.753 -32.428 8.367 1.00 0.00 H new ATOM 106 N LEU A 8 45.881 -32.202 4.071 1.00 0.00 N ATOM 107 CA LEU A 8 45.844 -31.657 2.721 1.00 0.00 C ATOM 108 C LEU A 8 44.505 -31.977 2.078 1.00 0.00 C ATOM 109 O LEU A 8 44.190 -31.481 0.996 1.00 0.00 O ATOM 110 CB LEU A 8 46.975 -32.257 1.880 1.00 0.00 C ATOM 111 CG LEU A 8 48.338 -31.850 2.474 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.406 -32.873 2.074 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.755 -30.468 1.951 1.00 0.00 C ATOM 0 H LEU A 8 46.673 -32.815 4.262 1.00 0.00 H new ATOM 0 HA LEU A 8 45.974 -30.576 2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.887 -33.343 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.898 -31.910 0.850 1.00 0.00 H new ATOM 0 HG LEU A 8 48.245 -31.815 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.367 -32.580 2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.128 -33.856 2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.484 -32.911 0.987 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.719 -30.193 2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.835 -30.499 0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.007 -29.729 2.238 1.00 0.00 H new ATOM 125 N ASN A 9 43.734 -32.822 2.763 1.00 0.00 N ATOM 126 CA ASN A 9 42.414 -33.245 2.287 1.00 0.00 C ATOM 127 C ASN A 9 41.741 -32.169 1.434 1.00 0.00 C ATOM 128 O ASN A 9 42.027 -32.036 0.243 1.00 0.00 O ATOM 129 CB ASN A 9 41.511 -33.576 3.481 1.00 0.00 C ATOM 130 CG ASN A 9 40.111 -33.939 2.996 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.156 -33.899 3.771 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.932 -34.294 1.754 1.00 0.00 N ATOM 0 H ASN A 9 44.003 -33.231 3.658 1.00 0.00 H new ATOM 0 HA ASN A 9 42.560 -34.129 1.666 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.934 -34.405 4.048 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.460 -32.722 4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.999 -34.539 1.423 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.725 -34.326 1.113 1.00 0.00 H new ATOM 139 N HIS A 10 40.841 -31.409 2.049 1.00 0.00 N ATOM 140 CA HIS A 10 40.130 -30.356 1.339 1.00 0.00 C ATOM 141 C HIS A 10 41.097 -29.521 0.505 1.00 0.00 C ATOM 142 O HIS A 10 42.192 -29.193 0.964 1.00 0.00 O ATOM 143 CB HIS A 10 39.396 -29.456 2.336 1.00 0.00 C ATOM 144 CG HIS A 10 40.394 -28.693 3.164 1.00 0.00 C ATOM 145 ND1 HIS A 10 41.119 -27.628 2.654 1.00 0.00 N ATOM 146 CD2 HIS A 10 40.796 -28.828 4.470 1.00 0.00 C ATOM 147 CE1 HIS A 10 41.913 -27.168 3.639 1.00 0.00 C ATOM 148 NE2 HIS A 10 41.755 -27.864 4.767 1.00 0.00 N ATOM 0 H HIS A 10 40.589 -31.503 3.033 1.00 0.00 H new ATOM 0 HA HIS A 10 39.405 -30.820 0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 10 38.746 -28.762 1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.758 -30.058 2.983 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.424 -29.570 5.162 1.00 0.00 H new ATOM 0 HE1 HIS A 10 42.595 -26.337 3.530 1.00 0.00 H new ATOM 0 HE2 HIS A 10 42.234 -27.720 5.656 1.00 0.00 H new HETATM 157 N NH2 A 11 40.763 -29.168 -0.706 1.00 0.00 N TER 160 NH2 A 11