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= -0.945 K(o=-0.95,f=-2.6!) USER MOD Single : A 9 ASN : amide:sc= -1.39 K(o=-1.4,f=-3.6!) USER MOD Single : A 10 HIS : no HE2:sc= -1.68! C(o=-1.7!,f=-7.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 47.152 -42.420 4.928 1.00 0.00 C HETATM 2 O ACE A 1 47.536 -43.015 5.922 1.00 0.00 O HETATM 3 CH3 ACE A 1 47.946 -42.500 3.629 1.00 0.00 C HETATM 0 H1 ACE A 1 47.320 -42.927 2.845 1.00 0.00 H new HETATM 0 H2 ACE A 1 48.264 -41.500 3.335 1.00 0.00 H new HETATM 0 H3 ACE A 1 48.823 -43.131 3.777 1.00 0.00 H new ATOM 7 N VAL A 2 46.048 -41.676 4.888 1.00 0.00 N ATOM 8 CA VAL A 2 45.162 -41.482 6.029 1.00 0.00 C ATOM 9 C VAL A 2 45.932 -41.093 7.286 1.00 0.00 C ATOM 10 O VAL A 2 45.442 -41.240 8.405 1.00 0.00 O ATOM 11 CB VAL A 2 44.291 -42.722 6.256 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.547 -43.048 4.961 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.134 -43.936 6.669 1.00 0.00 C ATOM 0 H VAL A 2 45.741 -41.185 4.048 1.00 0.00 H new ATOM 0 HA VAL A 2 44.500 -40.647 5.798 1.00 0.00 H new ATOM 0 HB VAL A 2 43.590 -42.505 7.062 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.924 -43.929 5.111 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.919 -42.203 4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.267 -43.244 4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.483 -44.797 6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.856 -44.162 5.884 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.663 -43.713 7.595 1.00 0.00 H new ATOM 23 N LEU A 3 47.137 -40.573 7.077 1.00 0.00 N ATOM 24 CA LEU A 3 48.001 -40.123 8.174 1.00 0.00 C ATOM 25 C LEU A 3 48.467 -38.703 7.900 1.00 0.00 C ATOM 26 O LEU A 3 49.082 -38.056 8.748 1.00 0.00 O ATOM 27 CB LEU A 3 49.219 -41.042 8.286 1.00 0.00 C ATOM 28 CG LEU A 3 48.753 -42.472 8.598 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.800 -43.480 8.112 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.551 -42.649 10.108 1.00 0.00 C ATOM 0 H LEU A 3 47.545 -40.450 6.150 1.00 0.00 H new ATOM 0 HA LEU A 3 47.440 -40.153 9.108 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.786 -41.028 7.355 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.886 -40.686 9.071 1.00 0.00 H new ATOM 0 HG LEU A 3 47.808 -42.647 8.084 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.463 -44.492 8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.936 -43.373 7.036 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.747 -43.293 8.617 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.221 -43.667 10.314 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.492 -42.461 10.625 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.797 -41.945 10.459 1.00 0.00 H new ATOM 42 N VAL A 4 48.161 -38.233 6.698 1.00 0.00 N ATOM 43 CA VAL A 4 48.538 -36.883 6.279 1.00 0.00 C ATOM 44 C VAL A 4 47.495 -36.314 5.324 1.00 0.00 C ATOM 45 O VAL A 4 47.423 -35.104 5.113 1.00 0.00 O ATOM 46 CB VAL A 4 49.902 -36.913 5.591 1.00 0.00 C ATOM 47 CG1 VAL A 4 50.962 -37.407 6.576 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.848 -37.855 4.386 1.00 0.00 C ATOM 0 H VAL A 4 47.652 -38.765 5.992 1.00 0.00 H new ATOM 0 HA VAL A 4 48.593 -36.247 7.162 1.00 0.00 H new ATOM 0 HB VAL A 4 50.159 -35.908 5.255 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.934 -37.428 6.084 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.003 -36.735 7.433 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.705 -38.411 6.914 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.822 -37.875 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.589 -38.859 4.721 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.095 -37.502 3.682 1.00 0.00 H new ATOM 58 N ASN A 5 46.691 -37.199 4.753 1.00 0.00 N ATOM 59 CA ASN A 5 45.654 -36.783 3.830 1.00 0.00 C ATOM 60 C ASN A 5 44.597 -35.961 4.559 1.00 0.00 C ATOM 61 O ASN A 5 44.158 -34.921 4.070 1.00 0.00 O ATOM 62 CB ASN A 5 45.001 -38.009 3.190 1.00 0.00 C ATOM 63 CG ASN A 5 44.098 -37.578 2.039 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.413 -36.559 2.134 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.055 -38.298 0.951 1.00 0.00 N ATOM 0 H ASN A 5 46.739 -38.205 4.914 1.00 0.00 H new ATOM 0 HA ASN A 5 46.106 -36.169 3.051 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.769 -38.691 2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.420 -38.552 3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.453 -38.017 0.177 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.623 -39.142 0.875 1.00 0.00 H new ATOM 72 N GLU A 6 44.193 -36.446 5.729 1.00 0.00 N ATOM 73 CA GLU A 6 43.186 -35.773 6.530 1.00 0.00 C ATOM 74 C GLU A 6 43.458 -34.274 6.596 1.00 0.00 C ATOM 75 O GLU A 6 42.581 -33.481 6.939 1.00 0.00 O ATOM 76 CB GLU A 6 43.177 -36.383 7.948 1.00 0.00 C ATOM 77 CG GLU A 6 41.771 -36.314 8.561 1.00 0.00 C ATOM 78 CD GLU A 6 41.371 -34.862 8.799 1.00 0.00 C ATOM 79 OE1 GLU A 6 41.827 -34.296 9.778 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.614 -34.338 7.998 1.00 0.00 O ATOM 0 H GLU A 6 44.552 -37.307 6.142 1.00 0.00 H new ATOM 0 HA GLU A 6 42.209 -35.913 6.067 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.510 -37.420 7.905 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.883 -35.848 8.584 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.052 -36.792 7.896 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.749 -36.864 9.502 1.00 0.00 H new ATOM 87 N ILE A 7 44.685 -33.902 6.268 1.00 0.00 N ATOM 88 CA ILE A 7 45.100 -32.503 6.288 1.00 0.00 C ATOM 89 C ILE A 7 44.950 -31.876 4.912 1.00 0.00 C ATOM 90 O ILE A 7 44.008 -31.125 4.656 1.00 0.00 O ATOM 91 CB ILE A 7 46.556 -32.410 6.711 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.712 -33.008 8.113 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.997 -30.944 6.722 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.186 -33.325 8.379 1.00 0.00 C ATOM 0 H ILE A 7 45.417 -34.552 5.983 1.00 0.00 H new ATOM 0 HA ILE A 7 44.465 -31.968 6.995 1.00 0.00 H new ATOM 0 HB ILE A 7 47.178 -32.963 6.007 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.340 -32.308 8.861 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.114 -33.915 8.200 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.042 -30.881 7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.883 -30.522 5.723 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.380 -30.384 7.425 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.292 -33.750 9.377 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.543 -34.042 7.639 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.773 -32.409 8.310 1.00 0.00 H new ATOM 106 N LEU A 8 45.886 -32.201 4.023 1.00 0.00 N ATOM 107 CA LEU A 8 45.850 -31.674 2.666 1.00 0.00 C ATOM 108 C LEU A 8 44.499 -31.971 2.037 1.00 0.00 C ATOM 109 O LEU A 8 44.183 -31.478 0.954 1.00 0.00 O ATOM 110 CB LEU A 8 46.963 -32.311 1.825 1.00 0.00 C ATOM 111 CG LEU A 8 48.338 -31.923 2.400 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.381 -32.974 2.009 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.779 -30.558 1.851 1.00 0.00 C ATOM 0 H LEU A 8 46.672 -32.822 4.218 1.00 0.00 H new ATOM 0 HA LEU A 8 46.004 -30.595 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.853 -33.395 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.885 -31.979 0.790 1.00 0.00 H new ATOM 0 HG LEU A 8 48.255 -31.869 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.351 -32.694 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.086 -33.945 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.449 -33.032 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.752 -30.296 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.849 -30.608 0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.049 -29.799 2.133 1.00 0.00 H new ATOM 125 N ASN A 9 43.716 -32.794 2.736 1.00 0.00 N ATOM 126 CA ASN A 9 42.384 -33.195 2.276 1.00 0.00 C ATOM 127 C ASN A 9 41.724 -32.109 1.423 1.00 0.00 C ATOM 128 O ASN A 9 41.997 -31.992 0.227 1.00 0.00 O ATOM 129 CB ASN A 9 41.488 -33.501 3.480 1.00 0.00 C ATOM 130 CG ASN A 9 40.075 -33.835 3.011 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.861 -34.112 1.830 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.092 -33.828 3.870 1.00 0.00 N ATOM 0 H ASN A 9 43.985 -33.200 3.632 1.00 0.00 H new ATOM 0 HA ASN A 9 42.506 -34.085 1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.899 -34.337 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.463 -32.643 4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.145 -34.052 3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.271 -33.598 4.848 1.00 0.00 H new ATOM 139 N HIS A 10 40.851 -31.321 2.045 1.00 0.00 N ATOM 140 CA HIS A 10 40.152 -30.256 1.339 1.00 0.00 C ATOM 141 C HIS A 10 41.110 -29.484 0.435 1.00 0.00 C ATOM 142 O HIS A 10 42.327 -29.579 0.593 1.00 0.00 O ATOM 143 CB HIS A 10 39.506 -29.298 2.342 1.00 0.00 C ATOM 144 CG HIS A 10 40.578 -28.572 3.110 1.00 0.00 C ATOM 145 ND1 HIS A 10 41.926 -28.815 2.908 1.00 0.00 N ATOM 146 CD2 HIS A 10 40.511 -27.604 4.082 1.00 0.00 C ATOM 147 CE1 HIS A 10 42.613 -28.010 3.741 1.00 0.00 C ATOM 148 NE2 HIS A 10 41.798 -27.253 4.478 1.00 0.00 N ATOM 0 H HIS A 10 40.613 -31.401 3.034 1.00 0.00 H new ATOM 0 HA HIS A 10 39.378 -30.709 0.720 1.00 0.00 H new ATOM 0 HB2 HIS A 10 38.871 -28.582 1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 10 38.865 -29.852 3.028 1.00 0.00 H new ATOM 0 HD1 HIS A 10 42.326 -29.482 2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.600 -27.180 4.478 1.00 0.00 H new ATOM 0 HE1 HIS A 10 43.691 -27.981 3.805 1.00 0.00 H new HETATM 157 N NH2 A 11 40.631 -28.750 -0.533 1.00 0.00 N TER 160 NH2 A 11