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= -0.175 K(o=-0.17,f=-1.5!) USER MOD Single : A 9 ASN : amide:sc= -0.04 K(o=-0.04,f=-0.74) USER MOD Single : A 10 HIS :FLIP no HE2:sc= -1.63 F(o=-3.8!,f=-1.6) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 46.383 -42.291 4.598 1.00 0.00 C HETATM 2 O ACE A 1 46.586 -43.242 5.349 1.00 0.00 O HETATM 3 CH3 ACE A 1 47.008 -42.250 3.207 1.00 0.00 C HETATM 0 H1 ACE A 1 46.220 -42.201 2.455 1.00 0.00 H new HETATM 0 H2 ACE A 1 47.647 -41.371 3.121 1.00 0.00 H new HETATM 0 H3 ACE A 1 47.604 -43.149 3.049 1.00 0.00 H new ATOM 7 N VAL A 2 45.618 -41.254 4.927 1.00 0.00 N ATOM 8 CA VAL A 2 44.958 -41.159 6.225 1.00 0.00 C ATOM 9 C VAL A 2 45.993 -40.880 7.294 1.00 0.00 C ATOM 10 O VAL A 2 45.713 -40.883 8.493 1.00 0.00 O ATOM 11 CB VAL A 2 44.199 -42.447 6.525 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.081 -42.166 7.539 1.00 0.00 C ATOM 13 CG2 VAL A 2 43.607 -43.015 5.216 1.00 0.00 C ATOM 0 H VAL A 2 45.439 -40.463 4.308 1.00 0.00 H new ATOM 0 HA VAL A 2 44.238 -40.341 6.210 1.00 0.00 H new ATOM 0 HB VAL A 2 44.882 -43.182 6.952 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.541 -43.089 7.750 1.00 0.00 H new ATOM 0 HG12 VAL A 2 43.515 -41.780 8.461 1.00 0.00 H new ATOM 0 HG13 VAL A 2 42.392 -41.429 7.126 1.00 0.00 H new ATOM 0 HG21 VAL A 2 43.065 -43.936 5.431 1.00 0.00 H new ATOM 0 HG22 VAL A 2 42.925 -42.286 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 2 44.413 -43.225 4.513 1.00 0.00 H new ATOM 23 N LEU A 3 47.192 -40.632 6.817 1.00 0.00 N ATOM 24 CA LEU A 3 48.339 -40.330 7.676 1.00 0.00 C ATOM 25 C LEU A 3 48.754 -38.884 7.463 1.00 0.00 C ATOM 26 O LEU A 3 49.598 -38.344 8.181 1.00 0.00 O ATOM 27 CB LEU A 3 49.508 -41.254 7.326 1.00 0.00 C ATOM 28 CG LEU A 3 49.065 -42.720 7.454 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.982 -43.614 6.616 1.00 0.00 C ATOM 30 CD2 LEU A 3 49.131 -43.169 8.920 1.00 0.00 C ATOM 0 H LEU A 3 47.411 -40.632 5.821 1.00 0.00 H new ATOM 0 HA LEU A 3 48.062 -40.485 8.719 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.850 -41.055 6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.350 -41.059 7.990 1.00 0.00 H new ATOM 0 HG LEU A 3 48.039 -42.805 7.096 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.663 -44.652 6.710 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.928 -43.312 5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 3 51.008 -43.516 6.970 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.815 -44.209 8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 3 50.154 -43.073 9.284 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.471 -42.544 9.522 1.00 0.00 H new ATOM 42 N VAL A 4 48.143 -38.278 6.460 1.00 0.00 N ATOM 43 CA VAL A 4 48.418 -36.893 6.112 1.00 0.00 C ATOM 44 C VAL A 4 47.240 -36.337 5.323 1.00 0.00 C ATOM 45 O VAL A 4 46.929 -35.148 5.385 1.00 0.00 O ATOM 46 CB VAL A 4 49.714 -36.820 5.285 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.757 -37.998 4.309 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.773 -35.508 4.494 1.00 0.00 C ATOM 0 H VAL A 4 47.446 -38.728 5.866 1.00 0.00 H new ATOM 0 HA VAL A 4 48.551 -36.296 7.014 1.00 0.00 H new ATOM 0 HB VAL A 4 50.567 -36.862 5.963 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.674 -37.950 3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.732 -38.934 4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.896 -37.950 3.643 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.696 -35.473 3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 4 48.919 -35.451 3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.746 -34.665 5.185 1.00 0.00 H new ATOM 58 N ASN A 5 46.592 -37.220 4.587 1.00 0.00 N ATOM 59 CA ASN A 5 45.446 -36.840 3.784 1.00 0.00 C ATOM 60 C ASN A 5 44.476 -35.995 4.603 1.00 0.00 C ATOM 61 O ASN A 5 43.955 -34.988 4.124 1.00 0.00 O ATOM 62 CB ASN A 5 44.729 -38.092 3.276 1.00 0.00 C ATOM 63 CG ASN A 5 43.776 -37.728 2.143 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.487 -36.551 1.928 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.270 -38.674 1.400 1.00 0.00 N ATOM 0 H ASN A 5 46.841 -38.208 4.529 1.00 0.00 H new ATOM 0 HA ASN A 5 45.797 -36.252 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.459 -38.822 2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.176 -38.559 4.091 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.633 -38.439 0.639 1.00 0.00 H new ATOM 0 HD22 ASN A 5 43.511 -39.648 1.581 1.00 0.00 H new ATOM 72 N GLU A 6 44.230 -36.422 5.839 1.00 0.00 N ATOM 73 CA GLU A 6 43.317 -35.725 6.725 1.00 0.00 C ATOM 74 C GLU A 6 43.620 -34.234 6.763 1.00 0.00 C ATOM 75 O GLU A 6 42.728 -33.408 6.962 1.00 0.00 O ATOM 76 CB GLU A 6 43.420 -36.316 8.137 1.00 0.00 C ATOM 77 CG GLU A 6 42.178 -35.952 8.959 1.00 0.00 C ATOM 78 CD GLU A 6 42.185 -34.462 9.290 1.00 0.00 C ATOM 79 OE1 GLU A 6 43.098 -34.034 9.977 1.00 0.00 O ATOM 80 OE2 GLU A 6 41.280 -33.774 8.850 1.00 0.00 O ATOM 0 H GLU A 6 44.656 -37.254 6.247 1.00 0.00 H new ATOM 0 HA GLU A 6 42.303 -35.854 6.346 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.521 -37.400 8.078 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.315 -35.939 8.632 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.276 -36.204 8.401 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.157 -36.537 9.879 1.00 0.00 H new ATOM 87 N ILE A 7 44.883 -33.905 6.575 1.00 0.00 N ATOM 88 CA ILE A 7 45.318 -32.515 6.594 1.00 0.00 C ATOM 89 C ILE A 7 44.988 -31.832 5.277 1.00 0.00 C ATOM 90 O ILE A 7 44.043 -31.050 5.187 1.00 0.00 O ATOM 91 CB ILE A 7 46.819 -32.442 6.819 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.164 -33.125 8.146 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.261 -30.977 6.860 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.657 -33.456 8.185 1.00 0.00 C ATOM 0 H ILE A 7 45.630 -34.579 6.407 1.00 0.00 H new ATOM 0 HA ILE A 7 44.795 -32.009 7.405 1.00 0.00 H new ATOM 0 HB ILE A 7 47.337 -32.948 6.005 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.905 -32.472 8.980 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.577 -34.036 8.260 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.338 -30.926 7.021 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.013 -30.495 5.914 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.748 -30.465 7.674 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.897 -33.942 9.131 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.903 -34.125 7.361 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.236 -32.537 8.091 1.00 0.00 H new ATOM 106 N LEU A 8 45.776 -32.148 4.253 1.00 0.00 N ATOM 107 CA LEU A 8 45.559 -31.570 2.935 1.00 0.00 C ATOM 108 C LEU A 8 44.119 -31.805 2.509 1.00 0.00 C ATOM 109 O LEU A 8 43.652 -31.251 1.514 1.00 0.00 O ATOM 110 CB LEU A 8 46.510 -32.206 1.916 1.00 0.00 C ATOM 111 CG LEU A 8 47.968 -31.883 2.295 1.00 0.00 C ATOM 112 CD1 LEU A 8 48.905 -32.942 1.703 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.369 -30.504 1.748 1.00 0.00 C ATOM 0 H LEU A 8 46.562 -32.795 4.311 1.00 0.00 H new ATOM 0 HA LEU A 8 45.756 -30.499 2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.361 -33.286 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.292 -31.830 0.916 1.00 0.00 H new ATOM 0 HG LEU A 8 48.050 -31.880 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 8 49.935 -32.709 1.974 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.640 -33.923 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 8 48.808 -32.948 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.402 -30.289 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.275 -30.502 0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.715 -29.741 2.170 1.00 0.00 H new ATOM 125 N ASN A 9 43.431 -32.643 3.282 1.00 0.00 N ATOM 126 CA ASN A 9 42.034 -32.984 3.016 1.00 0.00 C ATOM 127 C ASN A 9 41.280 -31.811 2.386 1.00 0.00 C ATOM 128 O ASN A 9 40.684 -30.996 3.091 1.00 0.00 O ATOM 129 CB ASN A 9 41.341 -33.390 4.320 1.00 0.00 C ATOM 130 CG ASN A 9 39.860 -33.655 4.066 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.489 -34.130 2.992 1.00 0.00 O ATOM 132 ND2 ASN A 9 38.989 -33.374 4.995 1.00 0.00 N ATOM 0 H ASN A 9 43.822 -33.102 4.105 1.00 0.00 H new ATOM 0 HA ASN A 9 42.023 -33.816 2.312 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.813 -34.283 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.455 -32.600 5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 9 37.997 -33.548 4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.300 -32.981 5.883 1.00 0.00 H new ATOM 139 N HIS A 10 41.314 -31.733 1.059 1.00 0.00 N ATOM 140 CA HIS A 10 40.637 -30.657 0.345 1.00 0.00 C ATOM 141 C HIS A 10 39.263 -30.379 0.951 1.00 0.00 C ATOM 142 O HIS A 10 38.787 -29.244 0.922 1.00 0.00 O ATOM 143 CB HIS A 10 40.482 -31.026 -1.132 1.00 0.00 C ATOM 144 CG HIS A 10 39.532 -32.184 -1.268 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.185 -32.301 -1.024 1.00 0.00 N flip ATOM 146 CD2 HIS A 10 39.945 -33.430 -1.714 1.00 0.00 C flip ATOM 147 CE1 HIS A 10 37.769 -33.596 -1.312 1.00 0.00 C flip ATOM 148 NE2 HIS A 10 38.866 -34.235 -1.723 1.00 0.00 N flip ATOM 0 H HIS A 10 41.801 -32.399 0.459 1.00 0.00 H new ATOM 0 HA HIS A 10 41.244 -29.756 0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 10 40.109 -30.169 -1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.452 -31.287 -1.555 1.00 0.00 H new ATOM 0 HD1 HIS A 10 37.582 -31.552 -0.683 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.949 -33.705 -2.002 1.00 0.00 H new ATOM 0 HE1 HIS A 10 36.771 -33.999 -1.222 1.00 0.00 H new HETATM 157 N NH2 A 11 38.601 -31.352 1.517 1.00 0.00 N TER 160 NH2 A 11