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= -0.557 K(o=-0.56,f=-2.7!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.624 F(o=-1.5,f=-0.62) USER MOD Single : A 10 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-3.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.252 -41.263 3.596 1.00 0.00 C HETATM 2 O ACE A 1 44.064 -41.533 3.414 1.00 0.00 O HETATM 3 CH3 ACE A 1 46.244 -41.285 2.438 1.00 0.00 C HETATM 0 H1 ACE A 1 46.688 -40.297 2.320 1.00 0.00 H new HETATM 0 H2 ACE A 1 47.028 -42.013 2.645 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.725 -41.561 1.520 1.00 0.00 H new ATOM 7 N VAL A 2 45.747 -40.945 4.788 1.00 0.00 N ATOM 8 CA VAL A 2 44.898 -40.894 5.967 1.00 0.00 C ATOM 9 C VAL A 2 45.693 -40.454 7.200 1.00 0.00 C ATOM 10 O VAL A 2 45.123 -40.105 8.233 1.00 0.00 O ATOM 11 CB VAL A 2 44.252 -42.275 6.191 1.00 0.00 C ATOM 12 CG1 VAL A 2 45.267 -43.386 5.872 1.00 0.00 C ATOM 13 CG2 VAL A 2 43.784 -42.414 7.645 1.00 0.00 C ATOM 0 H VAL A 2 46.727 -40.720 4.960 1.00 0.00 H new ATOM 0 HA VAL A 2 44.113 -40.155 5.807 1.00 0.00 H new ATOM 0 HB VAL A 2 43.391 -42.368 5.529 1.00 0.00 H new ATOM 0 HG11 VAL A 2 44.803 -44.359 6.033 1.00 0.00 H new ATOM 0 HG12 VAL A 2 45.584 -43.302 4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 2 46.134 -43.285 6.525 1.00 0.00 H new ATOM 0 HG21 VAL A 2 43.330 -43.394 7.789 1.00 0.00 H new ATOM 0 HG22 VAL A 2 44.638 -42.308 8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 2 43.051 -41.638 7.867 1.00 0.00 H new ATOM 23 N LEU A 3 47.004 -40.469 7.068 1.00 0.00 N ATOM 24 CA LEU A 3 47.902 -40.066 8.157 1.00 0.00 C ATOM 25 C LEU A 3 48.368 -38.639 7.926 1.00 0.00 C ATOM 26 O LEU A 3 48.785 -37.942 8.850 1.00 0.00 O ATOM 27 CB LEU A 3 49.120 -40.995 8.205 1.00 0.00 C ATOM 28 CG LEU A 3 48.664 -42.443 8.455 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.721 -43.420 7.927 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.469 -42.686 9.958 1.00 0.00 C ATOM 0 H LEU A 3 47.484 -40.756 6.215 1.00 0.00 H new ATOM 0 HA LEU A 3 47.365 -40.131 9.103 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.671 -40.935 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.800 -40.677 8.995 1.00 0.00 H new ATOM 0 HG LEU A 3 47.719 -42.603 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.392 -44.444 8.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.857 -43.265 6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.666 -43.247 8.442 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.146 -43.714 10.121 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.411 -42.514 10.480 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.711 -42.003 10.342 1.00 0.00 H new ATOM 42 N VAL A 4 48.278 -38.221 6.672 1.00 0.00 N ATOM 43 CA VAL A 4 48.673 -36.874 6.268 1.00 0.00 C ATOM 44 C VAL A 4 47.655 -36.327 5.282 1.00 0.00 C ATOM 45 O VAL A 4 47.607 -35.125 5.015 1.00 0.00 O ATOM 46 CB VAL A 4 50.056 -36.903 5.619 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.077 -37.458 6.616 1.00 0.00 C ATOM 48 CG2 VAL A 4 50.019 -37.796 4.377 1.00 0.00 C ATOM 0 H VAL A 4 47.931 -38.800 5.907 1.00 0.00 H new ATOM 0 HA VAL A 4 48.712 -36.232 7.148 1.00 0.00 H new ATOM 0 HB VAL A 4 50.342 -35.892 5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 4 52.064 -37.479 6.153 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.105 -36.822 7.501 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.791 -38.469 6.905 1.00 0.00 H new ATOM 0 HG21 VAL A 4 51.006 -37.817 3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.732 -38.807 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.293 -37.401 3.666 1.00 0.00 H new ATOM 58 N ASN A 5 46.836 -37.224 4.747 1.00 0.00 N ATOM 59 CA ASN A 5 45.814 -36.833 3.799 1.00 0.00 C ATOM 60 C ASN A 5 44.720 -36.045 4.506 1.00 0.00 C ATOM 61 O ASN A 5 44.291 -34.993 4.033 1.00 0.00 O ATOM 62 CB ASN A 5 45.212 -38.073 3.138 1.00 0.00 C ATOM 63 CG ASN A 5 44.369 -37.664 1.935 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.593 -36.710 2.014 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.475 -38.333 0.819 1.00 0.00 N ATOM 0 H ASN A 5 46.863 -38.222 4.956 1.00 0.00 H new ATOM 0 HA ASN A 5 46.268 -36.204 3.033 1.00 0.00 H new ATOM 0 HB2 ASN A 5 46.007 -38.749 2.823 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.597 -38.616 3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.915 -38.066 0.009 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.118 -39.122 0.757 1.00 0.00 H new ATOM 72 N GLU A 6 44.277 -36.569 5.645 1.00 0.00 N ATOM 73 CA GLU A 6 43.235 -35.931 6.428 1.00 0.00 C ATOM 74 C GLU A 6 43.482 -34.431 6.542 1.00 0.00 C ATOM 75 O GLU A 6 42.583 -33.664 6.888 1.00 0.00 O ATOM 76 CB GLU A 6 43.189 -36.564 7.822 1.00 0.00 C ATOM 77 CG GLU A 6 42.428 -37.893 7.769 1.00 0.00 C ATOM 78 CD GLU A 6 42.346 -38.502 9.166 1.00 0.00 C ATOM 79 OE1 GLU A 6 42.659 -37.802 10.115 1.00 0.00 O ATOM 80 OE2 GLU A 6 41.969 -39.657 9.265 1.00 0.00 O ATOM 0 H GLU A 6 44.629 -37.439 6.044 1.00 0.00 H new ATOM 0 HA GLU A 6 42.278 -36.078 5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.202 -36.730 8.189 1.00 0.00 H new ATOM 0 HB3 GLU A 6 42.703 -35.885 8.523 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.425 -37.732 7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.931 -38.583 7.091 1.00 0.00 H new ATOM 87 N ILE A 7 44.708 -34.031 6.249 1.00 0.00 N ATOM 88 CA ILE A 7 45.097 -32.626 6.315 1.00 0.00 C ATOM 89 C ILE A 7 44.932 -31.967 4.955 1.00 0.00 C ATOM 90 O ILE A 7 43.976 -31.229 4.718 1.00 0.00 O ATOM 91 CB ILE A 7 46.551 -32.522 6.737 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.711 -33.142 8.126 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.971 -31.051 6.776 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.193 -33.400 8.413 1.00 0.00 C ATOM 0 H ILE A 7 45.457 -34.661 5.961 1.00 0.00 H new ATOM 0 HA ILE A 7 44.458 -32.121 7.040 1.00 0.00 H new ATOM 0 HB ILE A 7 47.181 -33.053 6.023 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.296 -32.475 8.882 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.152 -34.076 8.184 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.015 -30.979 7.079 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.849 -30.612 5.786 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.348 -30.513 7.491 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.300 -33.842 9.404 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.595 -34.084 7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.740 -32.458 8.374 1.00 0.00 H new ATOM 106 N LEU A 8 45.876 -32.251 4.060 1.00 0.00 N ATOM 107 CA LEU A 8 45.827 -31.693 2.718 1.00 0.00 C ATOM 108 C LEU A 8 44.496 -32.039 2.072 1.00 0.00 C ATOM 109 O LEU A 8 44.168 -31.547 0.992 1.00 0.00 O ATOM 110 CB LEU A 8 46.974 -32.255 1.874 1.00 0.00 C ATOM 111 CG LEU A 8 48.326 -31.840 2.489 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.413 -32.839 2.079 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.724 -30.442 1.997 1.00 0.00 C ATOM 0 H LEU A 8 46.675 -32.859 4.241 1.00 0.00 H new ATOM 0 HA LEU A 8 45.930 -30.610 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.904 -33.342 1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.900 -31.885 0.851 1.00 0.00 H new ATOM 0 HG LEU A 8 48.225 -31.829 3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.366 -32.540 2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.146 -33.834 2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.502 -32.855 0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.680 -30.160 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.814 -30.450 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.961 -29.721 2.293 1.00 0.00 H new ATOM 125 N ASN A 9 43.741 -32.903 2.753 1.00 0.00 N ATOM 126 CA ASN A 9 42.434 -33.348 2.272 1.00 0.00 C ATOM 127 C ASN A 9 41.727 -32.258 1.465 1.00 0.00 C ATOM 128 O ASN A 9 41.937 -32.129 0.259 1.00 0.00 O ATOM 129 CB ASN A 9 41.551 -33.751 3.457 1.00 0.00 C ATOM 130 CG ASN A 9 40.156 -34.127 2.969 1.00 0.00 C ATOM 131 OD1 ASN A 9 40.002 -34.596 1.760 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 39.181 -33.993 3.707 1.00 0.00 N flip ATOM 0 H ASN A 9 44.016 -33.311 3.647 1.00 0.00 H new ATOM 0 HA ASN A 9 42.599 -34.205 1.619 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.999 -34.593 3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.486 -32.928 4.168 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.303 -33.627 4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 9 38.251 -34.248 3.375 1.00 0.00 H new ATOM 139 N HIS A 10 40.889 -31.478 2.142 1.00 0.00 N ATOM 140 CA HIS A 10 40.149 -30.404 1.487 1.00 0.00 C ATOM 141 C HIS A 10 41.030 -29.669 0.479 1.00 0.00 C ATOM 142 O HIS A 10 41.997 -29.010 0.864 1.00 0.00 O ATOM 143 CB HIS A 10 39.632 -29.418 2.535 1.00 0.00 C ATOM 144 CG HIS A 10 38.918 -28.284 1.851 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.573 -27.396 1.013 1.00 0.00 N ATOM 146 CD2 HIS A 10 37.606 -27.880 1.876 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.662 -26.509 0.571 1.00 0.00 C ATOM 148 NE2 HIS A 10 37.446 -26.759 1.064 1.00 0.00 N ATOM 0 H HIS A 10 40.706 -31.569 3.141 1.00 0.00 H new ATOM 0 HA HIS A 10 39.308 -30.844 0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 10 38.956 -29.925 3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 10 40.462 -29.034 3.128 1.00 0.00 H new ATOM 0 HD2 HIS A 10 36.818 -28.358 2.439 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.887 -25.694 -0.101 1.00 0.00 H new ATOM 0 HE2 HIS A 10 36.586 -26.241 0.885 1.00 0.00 H new HETATM 157 N NH2 A 11 40.749 -29.742 -0.794 1.00 0.00 N TER 160 NH2 A 11