USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (0 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 180:sc= -0.111 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -178:sc=-0.000485 (180deg=-0.0127) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.789 11.215 6.425 1.00 0.00 N ATOM 2 CA VAL A 1 11.548 10.607 5.297 1.00 0.00 C ATOM 3 C VAL A 1 10.608 9.774 4.354 1.00 0.00 C ATOM 4 O VAL A 1 10.153 8.665 4.661 1.00 0.00 O ATOM 5 CB VAL A 1 12.856 9.908 5.796 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.667 8.754 6.803 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.764 9.415 4.650 1.00 0.00 C ATOM 0 H1 VAL A 1 11.439 11.758 7.028 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.056 11.849 6.048 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.341 10.463 6.987 1.00 0.00 H new ATOM 0 HA VAL A 1 11.924 11.392 4.640 1.00 0.00 H new ATOM 0 HB VAL A 1 13.342 10.723 6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.640 8.347 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.166 9.128 7.696 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.061 7.970 6.349 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.652 8.941 5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.221 8.694 4.040 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.062 10.262 4.032 1.00 0.00 H new ATOM 18 N CYS A 2 10.324 10.358 3.184 1.00 0.00 N ATOM 19 CA CYS A 2 9.519 9.738 2.108 1.00 0.00 C ATOM 20 C CYS A 2 10.091 8.411 1.489 1.00 0.00 C ATOM 21 O CYS A 2 9.433 7.368 1.549 1.00 0.00 O ATOM 22 CB CYS A 2 9.300 10.909 1.118 1.00 0.00 C ATOM 23 SG CYS A 2 10.855 11.569 0.456 1.00 0.00 S ATOM 0 H CYS A 2 10.651 11.295 2.947 1.00 0.00 H new ATOM 0 HA CYS A 2 8.579 9.332 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.674 10.569 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.757 11.708 1.622 1.00 0.00 H new ATOM 0 HG CYS A 2 10.598 12.543 -0.366 1.00 0.00 H new ATOM 28 N CYS A 3 11.303 8.449 0.913 1.00 0.00 N ATOM 29 CA CYS A 3 11.839 7.349 0.066 1.00 0.00 C ATOM 30 C CYS A 3 12.158 5.982 0.775 1.00 0.00 C ATOM 31 O CYS A 3 11.448 4.999 0.550 1.00 0.00 O ATOM 32 CB CYS A 3 12.975 7.979 -0.779 1.00 0.00 C ATOM 33 SG CYS A 3 14.515 8.199 0.145 1.00 0.00 S ATOM 0 H CYS A 3 11.944 9.236 1.015 1.00 0.00 H new ATOM 0 HA CYS A 3 11.050 6.970 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.167 7.347 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.644 8.947 -1.156 1.00 0.00 H new ATOM 38 N GLY A 4 13.208 5.914 1.607 1.00 0.00 N ATOM 39 CA GLY A 4 13.713 4.630 2.188 1.00 0.00 C ATOM 40 C GLY A 4 15.250 4.562 2.358 1.00 0.00 C ATOM 41 O GLY A 4 15.742 4.345 3.466 1.00 0.00 O ATOM 0 H GLY A 4 13.738 6.734 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.246 4.478 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.394 3.807 1.549 1.00 0.00 H new ATOM 45 N TYR A 5 16.013 4.789 1.277 1.00 0.00 N ATOM 46 CA TYR A 5 17.452 5.185 1.376 1.00 0.00 C ATOM 47 C TYR A 5 17.638 6.560 2.117 1.00 0.00 C ATOM 48 O TYR A 5 16.903 7.523 1.867 1.00 0.00 O ATOM 49 CB TYR A 5 18.029 5.203 -0.066 1.00 0.00 C ATOM 50 CG TYR A 5 19.556 5.313 -0.137 1.00 0.00 C ATOM 51 CD1 TYR A 5 20.340 4.160 -0.064 1.00 0.00 C ATOM 52 CD2 TYR A 5 20.175 6.562 -0.241 1.00 0.00 C ATOM 53 CE1 TYR A 5 21.728 4.255 -0.080 1.00 0.00 C ATOM 54 CE2 TYR A 5 21.564 6.656 -0.242 1.00 0.00 C ATOM 55 CZ TYR A 5 22.340 5.503 -0.159 1.00 0.00 C ATOM 56 OH TYR A 5 23.705 5.598 -0.161 1.00 0.00 O ATOM 0 H TYR A 5 15.670 4.709 0.320 1.00 0.00 H new ATOM 0 HA TYR A 5 18.000 4.465 1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.718 4.293 -0.580 1.00 0.00 H new ATOM 0 HB3 TYR A 5 17.591 6.041 -0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.868 3.191 0.005 1.00 0.00 H new ATOM 0 HD2 TYR A 5 19.574 7.456 -0.321 1.00 0.00 H new ATOM 0 HE1 TYR A 5 22.331 3.360 -0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 5 22.040 7.623 -0.307 1.00 0.00 H new ATOM 0 HH TYR A 5 23.967 6.540 -0.222 1.00 0.00 H new ATOM 66 N LYS A 6 18.593 6.652 3.053 1.00 0.00 N ATOM 67 CA LYS A 6 18.560 7.722 4.108 1.00 0.00 C ATOM 68 C LYS A 6 19.294 9.076 3.793 1.00 0.00 C ATOM 69 O LYS A 6 19.543 9.884 4.690 1.00 0.00 O ATOM 70 CB LYS A 6 18.961 7.070 5.464 1.00 0.00 C ATOM 71 CG LYS A 6 18.032 5.943 5.994 1.00 0.00 C ATOM 72 CD LYS A 6 16.623 6.414 6.398 1.00 0.00 C ATOM 73 CE LYS A 6 15.731 5.238 6.815 1.00 0.00 C ATOM 74 NZ LYS A 6 14.450 5.766 7.308 1.00 0.00 N ATOM 0 H LYS A 6 19.391 6.020 3.117 1.00 0.00 H new ATOM 0 HA LYS A 6 17.536 8.092 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.967 6.663 5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.010 7.855 6.219 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.938 5.175 5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.506 5.474 6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.699 7.124 7.222 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.162 6.942 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.564 4.572 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.220 4.650 7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.849 4.979 7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.624 6.412 8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.969 6.281 6.543 1.00 0.00 H new ATOM 87 N LEU A 7 19.499 9.379 2.506 1.00 0.00 N ATOM 88 CA LEU A 7 19.890 10.723 2.002 1.00 0.00 C ATOM 89 C LEU A 7 18.710 11.748 1.797 1.00 0.00 C ATOM 90 O LEU A 7 18.936 12.954 1.893 1.00 0.00 O ATOM 91 CB LEU A 7 20.638 10.395 0.677 1.00 0.00 C ATOM 92 CG LEU A 7 21.351 11.558 -0.047 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.579 12.049 0.735 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.792 11.081 -1.436 1.00 0.00 C ATOM 0 H LEU A 7 19.398 8.690 1.761 1.00 0.00 H new ATOM 0 HA LEU A 7 20.497 11.253 2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.381 9.627 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.919 9.958 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 7 20.652 12.390 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.053 12.867 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.268 12.398 1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.289 11.230 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.297 11.895 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.475 10.238 -1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.918 10.771 -2.009 1.00 0.00 H new ATOM 106 N CYS A 8 17.479 11.290 1.499 1.00 0.00 N ATOM 107 CA CYS A 8 16.313 12.135 1.114 1.00 0.00 C ATOM 108 C CYS A 8 15.917 13.399 1.957 1.00 0.00 C ATOM 109 O CYS A 8 15.554 14.418 1.363 1.00 0.00 O ATOM 110 CB CYS A 8 15.137 11.129 1.035 1.00 0.00 C ATOM 111 SG CYS A 8 15.415 9.933 -0.291 1.00 0.00 S ATOM 0 H CYS A 8 17.253 10.295 1.518 1.00 0.00 H new ATOM 0 HA CYS A 8 16.596 12.644 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.032 10.608 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.204 11.664 0.860 1.00 0.00 H new ATOM 116 N HIS A 9 15.917 13.339 3.302 1.00 0.00 N ATOM 117 CA HIS A 9 15.222 14.330 4.166 1.00 0.00 C ATOM 118 C HIS A 9 16.103 15.579 4.544 1.00 0.00 C ATOM 119 O HIS A 9 17.207 15.367 5.062 1.00 0.00 O ATOM 120 CB HIS A 9 14.700 13.550 5.403 1.00 0.00 C ATOM 121 CG HIS A 9 13.494 14.179 6.086 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.303 14.426 5.416 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.376 14.499 7.447 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.558 14.897 6.458 1.00 0.00 C ATOM 125 NE2 HIS A 9 12.107 14.987 7.704 1.00 0.00 N ATOM 0 H HIS A 9 16.396 12.606 3.826 1.00 0.00 H new ATOM 0 HA HIS A 9 14.393 14.780 3.619 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.439 12.538 5.094 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.508 13.464 6.129 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.158 14.382 8.183 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.534 15.199 6.296 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.698 15.320 8.577 1.00 0.00 H new