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= -0.685 K(o=-0.68,f=-3!) USER MOD Single : A 9 ASN : amide:sc= -0.381 X(o=-0.38,f=-0.36) USER MOD Single : A 10 HIS : no HE2:sc= -1.82! C(o=-1.8!,f=-5.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 47.149 -42.387 5.020 1.00 0.00 C HETATM 2 O ACE A 1 47.540 -42.973 6.017 1.00 0.00 O HETATM 3 CH3 ACE A 1 47.934 -42.479 3.715 1.00 0.00 C HETATM 0 H1 ACE A 1 47.302 -42.913 2.940 1.00 0.00 H new HETATM 0 H2 ACE A 1 48.250 -41.482 3.409 1.00 0.00 H new HETATM 0 H3 ACE A 1 48.812 -43.109 3.862 1.00 0.00 H new ATOM 7 N VAL A 2 46.044 -41.646 4.979 1.00 0.00 N ATOM 8 CA VAL A 2 45.167 -41.439 6.125 1.00 0.00 C ATOM 9 C VAL A 2 45.945 -41.030 7.369 1.00 0.00 C ATOM 10 O VAL A 2 45.459 -41.152 8.493 1.00 0.00 O ATOM 11 CB VAL A 2 44.301 -42.678 6.375 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.548 -43.024 5.090 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.150 -43.884 6.798 1.00 0.00 C ATOM 0 H VAL A 2 45.730 -41.166 4.136 1.00 0.00 H new ATOM 0 HA VAL A 2 44.501 -40.609 5.889 1.00 0.00 H new ATOM 0 HB VAL A 2 43.606 -42.452 7.183 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.928 -43.905 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.915 -42.185 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.263 -43.229 4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.502 -44.744 6.967 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.867 -44.118 6.011 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.685 -43.647 7.717 1.00 0.00 H new ATOM 23 N LEU A 3 47.151 -40.520 7.145 1.00 0.00 N ATOM 24 CA LEU A 3 48.022 -40.052 8.228 1.00 0.00 C ATOM 25 C LEU A 3 48.474 -38.632 7.932 1.00 0.00 C ATOM 26 O LEU A 3 49.057 -37.956 8.780 1.00 0.00 O ATOM 27 CB LEU A 3 49.246 -40.962 8.338 1.00 0.00 C ATOM 28 CG LEU A 3 48.789 -42.392 8.669 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.835 -43.401 8.183 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.603 -42.555 10.184 1.00 0.00 C ATOM 0 H LEU A 3 47.555 -40.418 6.214 1.00 0.00 H new ATOM 0 HA LEU A 3 47.472 -40.074 9.169 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.804 -40.954 7.402 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.918 -40.594 9.113 1.00 0.00 H new ATOM 0 HG LEU A 3 47.839 -42.575 8.166 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.504 -44.412 8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.960 -43.305 7.104 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.787 -43.205 8.677 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.279 -43.572 10.403 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.548 -42.358 10.690 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.849 -41.851 10.536 1.00 0.00 H new ATOM 42 N VAL A 4 48.196 -38.195 6.710 1.00 0.00 N ATOM 43 CA VAL A 4 48.563 -36.852 6.267 1.00 0.00 C ATOM 44 C VAL A 4 47.527 -36.318 5.286 1.00 0.00 C ATOM 45 O VAL A 4 47.453 -35.115 5.031 1.00 0.00 O ATOM 46 CB VAL A 4 49.938 -36.881 5.599 1.00 0.00 C ATOM 47 CG1 VAL A 4 50.982 -37.377 6.600 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.899 -37.824 4.395 1.00 0.00 C ATOM 0 H VAL A 4 47.715 -38.753 6.004 1.00 0.00 H new ATOM 0 HA VAL A 4 48.599 -36.195 7.136 1.00 0.00 H new ATOM 0 HB VAL A 4 50.202 -35.877 5.267 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.962 -37.398 6.123 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.010 -36.706 7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.719 -38.381 6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.879 -37.846 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.635 -38.828 4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.155 -37.471 3.681 1.00 0.00 H new ATOM 58 N ASN A 5 46.728 -37.224 4.740 1.00 0.00 N ATOM 59 CA ASN A 5 45.697 -36.848 3.794 1.00 0.00 C ATOM 60 C ASN A 5 44.614 -36.030 4.488 1.00 0.00 C ATOM 61 O ASN A 5 44.206 -34.977 3.998 1.00 0.00 O ATOM 62 CB ASN A 5 45.075 -38.100 3.176 1.00 0.00 C ATOM 63 CG ASN A 5 44.199 -37.715 1.988 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.461 -36.733 2.053 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.239 -38.436 0.900 1.00 0.00 N ATOM 0 H ASN A 5 46.777 -38.223 4.938 1.00 0.00 H new ATOM 0 HA ASN A 5 46.150 -36.243 3.008 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.859 -38.784 2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.480 -38.626 3.922 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.657 -38.186 0.101 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.852 -39.250 0.850 1.00 0.00 H new ATOM 72 N GLU A 6 44.153 -36.531 5.630 1.00 0.00 N ATOM 73 CA GLU A 6 43.117 -35.865 6.396 1.00 0.00 C ATOM 74 C GLU A 6 43.384 -34.369 6.502 1.00 0.00 C ATOM 75 O GLU A 6 42.500 -33.590 6.862 1.00 0.00 O ATOM 76 CB GLU A 6 43.039 -36.482 7.793 1.00 0.00 C ATOM 77 CG GLU A 6 42.320 -37.833 7.728 1.00 0.00 C ATOM 78 CD GLU A 6 40.823 -37.617 7.532 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.412 -36.470 7.471 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.109 -38.603 7.447 1.00 0.00 O ATOM 0 H GLU A 6 44.486 -37.402 6.043 1.00 0.00 H new ATOM 0 HA GLU A 6 42.166 -36.000 5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.042 -36.614 8.198 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.508 -35.810 8.468 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.721 -38.429 6.908 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.498 -38.394 8.646 1.00 0.00 H new ATOM 87 N ILE A 7 44.611 -33.979 6.189 1.00 0.00 N ATOM 88 CA ILE A 7 45.013 -32.577 6.249 1.00 0.00 C ATOM 89 C ILE A 7 44.878 -31.926 4.883 1.00 0.00 C ATOM 90 O ILE A 7 43.930 -31.184 4.624 1.00 0.00 O ATOM 91 CB ILE A 7 46.462 -32.482 6.695 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.594 -33.099 8.088 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.891 -31.015 6.736 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.069 -33.364 8.402 1.00 0.00 C ATOM 0 H ILE A 7 45.350 -34.615 5.889 1.00 0.00 H new ATOM 0 HA ILE A 7 44.366 -32.062 6.959 1.00 0.00 H new ATOM 0 HB ILE A 7 47.101 -33.019 5.994 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.169 -32.428 8.834 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.029 -34.030 8.138 1.00 0.00 H new ATOM 0 HG21 ILE A 7 47.931 -30.949 7.056 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.789 -30.578 5.743 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.260 -30.471 7.438 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.156 -33.803 9.396 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.480 -34.052 7.663 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.622 -32.425 8.371 1.00 0.00 H new ATOM 106 N LEU A 8 45.836 -32.218 4.007 1.00 0.00 N ATOM 107 CA LEU A 8 45.816 -31.666 2.661 1.00 0.00 C ATOM 108 C LEU A 8 44.478 -31.967 2.007 1.00 0.00 C ATOM 109 O LEU A 8 44.164 -31.445 0.938 1.00 0.00 O ATOM 110 CB LEU A 8 46.947 -32.277 1.829 1.00 0.00 C ATOM 111 CG LEU A 8 48.309 -31.906 2.450 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.361 -32.948 2.056 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.763 -30.528 1.950 1.00 0.00 C ATOM 0 H LEU A 8 46.628 -32.829 4.205 1.00 0.00 H new ATOM 0 HA LEU A 8 45.958 -30.587 2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.838 -33.361 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.893 -31.914 0.803 1.00 0.00 H new ATOM 0 HG LEU A 8 48.200 -31.881 3.534 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.321 -32.681 2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.055 -33.929 2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.456 -32.976 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.726 -30.278 2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.860 -30.549 0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.026 -29.777 2.234 1.00 0.00 H new ATOM 125 N ASN A 9 43.703 -32.825 2.669 1.00 0.00 N ATOM 126 CA ASN A 9 42.386 -33.226 2.176 1.00 0.00 C ATOM 127 C ASN A 9 41.703 -32.092 1.409 1.00 0.00 C ATOM 128 O ASN A 9 41.856 -31.973 0.193 1.00 0.00 O ATOM 129 CB ASN A 9 41.497 -33.649 3.349 1.00 0.00 C ATOM 130 CG ASN A 9 40.092 -33.975 2.852 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.108 -33.460 3.382 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.939 -34.807 1.857 1.00 0.00 N ATOM 0 H ASN A 9 43.967 -33.258 3.554 1.00 0.00 H new ATOM 0 HA ASN A 9 42.529 -34.064 1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.926 -34.519 3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.453 -32.850 4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.003 -35.031 1.518 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.755 -35.233 1.418 1.00 0.00 H new ATOM 139 N HIS A 10 40.951 -31.266 2.131 1.00 0.00 N ATOM 140 CA HIS A 10 40.247 -30.147 1.516 1.00 0.00 C ATOM 141 C HIS A 10 41.130 -29.448 0.485 1.00 0.00 C ATOM 142 O HIS A 10 42.066 -28.738 0.847 1.00 0.00 O ATOM 143 CB HIS A 10 39.822 -29.148 2.593 1.00 0.00 C ATOM 144 CG HIS A 10 39.160 -27.959 1.948 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.953 -27.881 0.579 1.00 0.00 N ATOM 146 CD2 HIS A 10 38.656 -26.795 2.472 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.346 -26.707 0.328 1.00 0.00 C ATOM 148 NE2 HIS A 10 38.142 -26.006 1.447 1.00 0.00 N ATOM 0 H HIS A 10 40.814 -31.350 3.138 1.00 0.00 H new ATOM 0 HA HIS A 10 39.364 -30.534 1.008 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.135 -29.623 3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 10 40.691 -28.826 3.167 1.00 0.00 H new ATOM 0 HD1 HIS A 10 39.213 -28.585 -0.111 1.00 0.00 H new ATOM 0 HD2 HIS A 10 38.658 -26.532 3.519 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.059 -26.372 -0.658 1.00 0.00 H new HETATM 157 N NH2 A 11 40.880 -29.604 -0.787 1.00 0.00 N TER 160 NH2 A 11