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 X(o=0,f=-0.1) USER MOD Single : A 9 ASN : amide:sc= -0.0285 K(o=-0.029,f=-1.7!) USER MOD Single : A 10 HIS : no HD1:sc= -4.24! C(o=-4.2!,f=-7.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 46.833 -42.349 4.658 1.00 0.00 C HETATM 2 O ACE A 1 47.348 -42.999 5.552 1.00 0.00 O HETATM 3 CH3 ACE A 1 47.420 -42.373 3.251 1.00 0.00 C HETATM 0 H1 ACE A 1 46.674 -42.750 2.552 1.00 0.00 H new HETATM 0 H2 ACE A 1 47.712 -41.364 2.961 1.00 0.00 H new HETATM 0 H3 ACE A 1 48.295 -43.023 3.233 1.00 0.00 H new ATOM 7 N VAL A 2 45.750 -41.591 4.820 1.00 0.00 N ATOM 8 CA VAL A 2 45.049 -41.442 6.089 1.00 0.00 C ATOM 9 C VAL A 2 46.006 -41.131 7.234 1.00 0.00 C ATOM 10 O VAL A 2 45.684 -41.332 8.405 1.00 0.00 O ATOM 11 CB VAL A 2 44.195 -42.679 6.385 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.256 -42.928 5.205 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.065 -43.923 6.604 1.00 0.00 C ATOM 0 H VAL A 2 45.330 -41.056 4.060 1.00 0.00 H new ATOM 0 HA VAL A 2 44.380 -40.586 6.000 1.00 0.00 H new ATOM 0 HB VAL A 2 43.629 -42.494 7.298 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.644 -43.807 5.406 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.611 -42.061 5.064 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.843 -43.094 4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.426 -44.782 6.812 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.654 -44.117 5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.733 -43.755 7.448 1.00 0.00 H new ATOM 23 N LEU A 3 47.174 -40.612 6.875 1.00 0.00 N ATOM 24 CA LEU A 3 48.200 -40.231 7.852 1.00 0.00 C ATOM 25 C LEU A 3 48.637 -38.803 7.582 1.00 0.00 C ATOM 26 O LEU A 3 49.409 -38.211 8.335 1.00 0.00 O ATOM 27 CB LEU A 3 49.406 -41.164 7.731 1.00 0.00 C ATOM 28 CG LEU A 3 48.968 -42.606 8.033 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.910 -43.594 7.337 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.997 -42.865 9.545 1.00 0.00 C ATOM 0 H LEU A 3 47.441 -40.442 5.905 1.00 0.00 H new ATOM 0 HA LEU A 3 47.789 -40.309 8.858 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.828 -41.103 6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.188 -40.857 8.425 1.00 0.00 H new ATOM 0 HG LEU A 3 47.952 -42.744 7.663 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.594 -44.614 7.555 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.881 -43.428 6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.927 -43.444 7.700 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.685 -43.890 9.745 1.00 0.00 H new ATOM 0 HD22 LEU A 3 50.009 -42.715 9.921 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.318 -42.175 10.045 1.00 0.00 H new ATOM 42 N VAL A 4 48.121 -38.266 6.487 1.00 0.00 N ATOM 43 CA VAL A 4 48.429 -36.904 6.071 1.00 0.00 C ATOM 44 C VAL A 4 47.246 -36.334 5.301 1.00 0.00 C ATOM 45 O VAL A 4 46.946 -35.143 5.374 1.00 0.00 O ATOM 46 CB VAL A 4 49.692 -36.907 5.198 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.614 -38.065 4.199 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.812 -35.585 4.431 1.00 0.00 C ATOM 0 H VAL A 4 47.480 -38.758 5.864 1.00 0.00 H new ATOM 0 HA VAL A 4 48.613 -36.280 6.946 1.00 0.00 H new ATOM 0 HB VAL A 4 50.565 -37.026 5.839 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.509 -38.070 3.577 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.543 -39.008 4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.734 -37.942 3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.712 -35.601 3.816 1.00 0.00 H new ATOM 0 HG22 VAL A 4 48.939 -35.454 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.871 -34.758 5.139 1.00 0.00 H new ATOM 58 N ASN A 5 46.583 -37.206 4.565 1.00 0.00 N ATOM 59 CA ASN A 5 45.432 -36.808 3.779 1.00 0.00 C ATOM 60 C ASN A 5 44.470 -35.977 4.623 1.00 0.00 C ATOM 61 O ASN A 5 43.899 -34.997 4.148 1.00 0.00 O ATOM 62 CB ASN A 5 44.709 -38.050 3.252 1.00 0.00 C ATOM 63 CG ASN A 5 43.722 -37.655 2.159 1.00 0.00 C ATOM 64 OD1 ASN A 5 42.601 -37.243 2.454 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.075 -37.758 0.908 1.00 0.00 N ATOM 0 H ASN A 5 46.822 -38.195 4.495 1.00 0.00 H new ATOM 0 HA ASN A 5 45.777 -36.203 2.940 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.434 -38.763 2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.182 -38.547 4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.421 -37.497 0.170 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.005 -38.100 0.667 1.00 0.00 H new ATOM 72 N GLU A 6 44.291 -36.389 5.875 1.00 0.00 N ATOM 73 CA GLU A 6 43.394 -35.701 6.786 1.00 0.00 C ATOM 74 C GLU A 6 43.697 -34.211 6.839 1.00 0.00 C ATOM 75 O GLU A 6 42.829 -33.396 7.155 1.00 0.00 O ATOM 76 CB GLU A 6 43.518 -36.303 8.188 1.00 0.00 C ATOM 77 CG GLU A 6 42.302 -35.907 9.031 1.00 0.00 C ATOM 78 CD GLU A 6 41.069 -36.666 8.553 1.00 0.00 C ATOM 79 OE1 GLU A 6 41.211 -37.487 7.663 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.000 -36.413 9.084 1.00 0.00 O ATOM 0 H GLU A 6 44.760 -37.200 6.279 1.00 0.00 H new ATOM 0 HA GLU A 6 42.375 -35.828 6.419 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.589 -37.389 8.123 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.433 -35.952 8.665 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.490 -36.127 10.082 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.131 -34.833 8.956 1.00 0.00 H new ATOM 87 N ILE A 7 44.936 -33.868 6.534 1.00 0.00 N ATOM 88 CA ILE A 7 45.371 -32.475 6.551 1.00 0.00 C ATOM 89 C ILE A 7 45.026 -31.793 5.240 1.00 0.00 C ATOM 90 O ILE A 7 44.102 -30.984 5.166 1.00 0.00 O ATOM 91 CB ILE A 7 46.874 -32.407 6.751 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.237 -33.067 8.084 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.325 -30.943 6.758 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.727 -33.412 8.103 1.00 0.00 C ATOM 0 H ILE A 7 45.663 -34.533 6.271 1.00 0.00 H new ATOM 0 HA ILE A 7 44.859 -31.969 7.369 1.00 0.00 H new ATOM 0 HB ILE A 7 47.376 -32.932 5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.999 -32.396 8.909 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.643 -33.970 8.227 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.404 -30.895 6.902 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.065 -30.478 5.807 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.827 -30.413 7.570 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.980 -33.881 9.054 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.952 -34.100 7.288 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.313 -32.501 7.981 1.00 0.00 H new ATOM 106 N LEU A 8 45.779 -32.139 4.199 1.00 0.00 N ATOM 107 CA LEU A 8 45.548 -31.566 2.881 1.00 0.00 C ATOM 108 C LEU A 8 44.097 -31.783 2.485 1.00 0.00 C ATOM 109 O LEU A 8 43.623 -31.240 1.487 1.00 0.00 O ATOM 110 CB LEU A 8 46.471 -32.224 1.853 1.00 0.00 C ATOM 111 CG LEU A 8 47.941 -31.932 2.210 1.00 0.00 C ATOM 112 CD1 LEU A 8 48.845 -33.016 1.618 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.364 -30.567 1.648 1.00 0.00 C ATOM 0 H LEU A 8 46.548 -32.808 4.244 1.00 0.00 H new ATOM 0 HA LEU A 8 45.761 -30.497 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.299 -33.300 1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.247 -31.846 0.855 1.00 0.00 H new ATOM 0 HG LEU A 8 48.038 -31.922 3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 8 49.883 -32.804 1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.562 -33.987 2.024 1.00 0.00 H new ATOM 0 HD13 LEU A 8 48.734 -33.030 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.405 -30.373 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.255 -30.570 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.733 -29.787 2.074 1.00 0.00 H new ATOM 125 N ASN A 9 43.409 -32.595 3.287 1.00 0.00 N ATOM 126 CA ASN A 9 42.002 -32.915 3.052 1.00 0.00 C ATOM 127 C ASN A 9 41.257 -31.746 2.409 1.00 0.00 C ATOM 128 O ASN A 9 40.682 -30.908 3.103 1.00 0.00 O ATOM 129 CB ASN A 9 41.322 -33.274 4.375 1.00 0.00 C ATOM 130 CG ASN A 9 39.961 -33.906 4.105 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.742 -34.482 3.039 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.025 -33.832 5.012 1.00 0.00 N ATOM 0 H ASN A 9 43.807 -33.046 4.111 1.00 0.00 H new ATOM 0 HA ASN A 9 41.967 -33.763 2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.948 -33.965 4.940 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.202 -32.380 4.987 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.112 -34.251 4.838 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.207 -33.355 5.895 1.00 0.00 H new ATOM 139 N HIS A 10 41.274 -31.697 1.079 1.00 0.00 N ATOM 140 CA HIS A 10 40.603 -30.629 0.349 1.00 0.00 C ATOM 141 C HIS A 10 39.247 -30.308 0.973 1.00 0.00 C ATOM 142 O HIS A 10 39.008 -29.177 1.397 1.00 0.00 O ATOM 143 CB HIS A 10 40.413 -31.035 -1.113 1.00 0.00 C ATOM 144 CG HIS A 10 39.439 -32.177 -1.198 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.356 -33.152 -0.217 1.00 0.00 N ATOM 146 CD2 HIS A 10 38.499 -32.514 -2.142 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.396 -34.021 -0.588 1.00 0.00 C ATOM 148 NE2 HIS A 10 37.842 -33.677 -1.754 1.00 0.00 N ATOM 0 H HIS A 10 41.744 -32.383 0.488 1.00 0.00 H new ATOM 0 HA HIS A 10 41.228 -29.737 0.402 1.00 0.00 H new ATOM 0 HB2 HIS A 10 40.046 -30.187 -1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.369 -31.327 -1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 10 38.301 -31.960 -3.048 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.109 -34.889 -0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 10 37.097 -34.163 -2.253 1.00 0.00 H new HETATM 157 N NH2 A 11 38.341 -31.244 1.060 1.00 0.00 N TER 160 NH2 A 11