USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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+ -127:sc= 0 (180deg=-0.775) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0203 X(o=-0.02,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.514 9.951 -6.403 1.00 0.00 N ATOM 2 CA VAL A 1 11.779 9.217 -5.329 1.00 0.00 C ATOM 3 C VAL A 1 10.777 10.149 -4.564 1.00 0.00 C ATOM 4 O VAL A 1 9.563 9.932 -4.617 1.00 0.00 O ATOM 5 CB VAL A 1 12.771 8.353 -4.456 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.159 7.766 -3.165 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.333 7.154 -5.246 1.00 0.00 C ATOM 0 H1 VAL A 1 12.412 9.442 -7.304 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.121 10.909 -6.500 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.522 10.014 -6.153 1.00 0.00 H new ATOM 0 HA VAL A 1 11.116 8.475 -5.773 1.00 0.00 H new ATOM 0 HB VAL A 1 13.546 9.070 -4.186 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.916 7.189 -2.633 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.807 8.577 -2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.322 7.117 -3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.011 6.585 -4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.512 6.513 -5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.874 7.516 -6.121 1.00 0.00 H new ATOM 18 N CYS A 2 11.278 11.126 -3.799 1.00 0.00 N ATOM 19 CA CYS A 2 10.495 11.885 -2.779 1.00 0.00 C ATOM 20 C CYS A 2 11.044 13.340 -2.539 1.00 0.00 C ATOM 21 O CYS A 2 11.752 13.888 -3.385 1.00 0.00 O ATOM 22 CB CYS A 2 10.539 10.999 -1.507 1.00 0.00 C ATOM 23 SG CYS A 2 12.177 10.961 -0.746 1.00 0.00 S ATOM 0 H CYS A 2 12.251 11.426 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 2 9.471 12.061 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.814 11.372 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.238 9.984 -1.765 1.00 0.00 H new ATOM 28 N CYS A 3 10.794 13.956 -1.369 1.00 0.00 N ATOM 29 CA CYS A 3 11.592 15.118 -0.891 1.00 0.00 C ATOM 30 C CYS A 3 12.972 14.783 -0.211 1.00 0.00 C ATOM 31 O CYS A 3 13.983 15.360 -0.617 1.00 0.00 O ATOM 32 CB CYS A 3 10.655 15.980 -0.019 1.00 0.00 C ATOM 33 SG CYS A 3 11.584 17.259 0.854 1.00 0.00 S ATOM 0 H CYS A 3 10.048 13.675 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 3 11.935 15.678 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.892 16.442 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.136 15.347 0.700 1.00 0.00 H new ATOM 0 HG CYS A 3 10.770 17.969 1.577 1.00 0.00 H new ATOM 38 N GLY A 4 13.036 13.934 0.832 1.00 0.00 N ATOM 39 CA GLY A 4 14.240 13.817 1.710 1.00 0.00 C ATOM 40 C GLY A 4 14.798 12.396 1.901 1.00 0.00 C ATOM 41 O GLY A 4 14.452 11.720 2.868 1.00 0.00 O ATOM 0 H GLY A 4 12.271 13.313 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.030 14.444 1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.992 14.224 2.690 1.00 0.00 H new ATOM 45 N TYR A 5 15.664 11.937 0.989 1.00 0.00 N ATOM 46 CA TYR A 5 16.198 10.539 0.948 1.00 0.00 C ATOM 47 C TYR A 5 17.365 10.436 -0.117 1.00 0.00 C ATOM 48 O TYR A 5 17.380 11.226 -1.070 1.00 0.00 O ATOM 49 CB TYR A 5 14.987 9.568 0.731 1.00 0.00 C ATOM 50 CG TYR A 5 15.150 8.106 0.304 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.238 7.749 -1.047 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.128 7.107 1.279 1.00 0.00 C ATOM 53 CE1 TYR A 5 15.280 6.402 -1.412 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.177 5.767 0.912 1.00 0.00 C ATOM 55 CZ TYR A 5 15.221 5.416 -0.431 1.00 0.00 C ATOM 56 OH TYR A 5 15.188 4.092 -0.769 1.00 0.00 O ATOM 0 H TYR A 5 16.029 12.524 0.239 1.00 0.00 H new ATOM 0 HA TYR A 5 16.667 10.241 1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.430 9.555 1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.345 10.037 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.273 8.516 -1.807 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.073 7.376 2.323 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.358 6.126 -2.453 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.181 4.999 1.671 1.00 0.00 H new ATOM 0 HH TYR A 5 15.149 3.547 0.045 1.00 0.00 H new ATOM 66 N PRO A 6 18.349 9.487 -0.044 1.00 0.00 N ATOM 67 CA PRO A 6 19.392 9.262 -1.100 1.00 0.00 C ATOM 68 C PRO A 6 19.087 9.464 -2.623 1.00 0.00 C ATOM 69 O PRO A 6 19.843 10.126 -3.337 1.00 0.00 O ATOM 70 CB PRO A 6 19.822 7.808 -0.773 1.00 0.00 C ATOM 71 CG PRO A 6 18.732 7.232 0.121 1.00 0.00 C ATOM 72 CD PRO A 6 18.420 8.438 0.993 1.00 0.00 C ATOM 0 HA PRO A 6 20.133 10.059 -1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 6 19.929 7.220 -1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 6 20.788 7.792 -0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.865 6.896 -0.447 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.081 6.379 0.703 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.483 8.327 1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.198 8.632 1.731 1.00 0.00 H new ATOM 80 N LEU A 7 17.988 8.888 -3.108 1.00 0.00 N ATOM 81 CA LEU A 7 17.529 9.006 -4.526 1.00 0.00 C ATOM 82 C LEU A 7 16.624 10.251 -4.875 1.00 0.00 C ATOM 83 O LEU A 7 16.367 10.507 -6.055 1.00 0.00 O ATOM 84 CB LEU A 7 16.749 7.698 -4.826 1.00 0.00 C ATOM 85 CG LEU A 7 17.525 6.375 -5.043 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.376 5.882 -3.864 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.528 5.268 -5.397 1.00 0.00 C ATOM 0 H LEU A 7 17.370 8.314 -2.534 1.00 0.00 H new ATOM 0 HA LEU A 7 18.415 9.159 -5.142 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.054 7.537 -4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.149 7.874 -5.719 1.00 0.00 H new ATOM 0 HG LEU A 7 18.231 6.599 -5.842 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.870 4.949 -4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.128 6.632 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.736 5.714 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.064 4.332 -5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.814 5.147 -4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.995 5.536 -6.309 1.00 0.00 H new ATOM 99 N CYS A 8 16.093 10.980 -3.882 1.00 0.00 N ATOM 100 CA CYS A 8 14.952 11.912 -4.046 1.00 0.00 C ATOM 101 C CYS A 8 15.192 13.233 -4.850 1.00 0.00 C ATOM 102 O CYS A 8 16.321 13.608 -5.185 1.00 0.00 O ATOM 103 CB CYS A 8 14.454 12.102 -2.602 1.00 0.00 C ATOM 104 SG CYS A 8 13.628 10.592 -2.086 1.00 0.00 S ATOM 0 H CYS A 8 16.445 10.943 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 8 14.203 11.488 -4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.290 12.323 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.769 12.948 -2.545 1.00 0.00 H new ATOM 109 N HIS A 9 14.085 13.890 -5.218 1.00 0.00 N ATOM 110 CA HIS A 9 14.089 15.143 -6.023 1.00 0.00 C ATOM 111 C HIS A 9 14.235 16.471 -5.182 1.00 0.00 C ATOM 112 O HIS A 9 14.012 16.447 -3.963 1.00 0.00 O ATOM 113 CB HIS A 9 12.822 15.112 -6.936 1.00 0.00 C ATOM 114 CG HIS A 9 11.427 15.077 -6.305 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.841 16.165 -5.676 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.557 13.973 -6.308 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.651 15.593 -5.311 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.376 14.299 -5.666 1.00 0.00 N ATOM 0 H HIS A 9 13.148 13.574 -4.969 1.00 0.00 H new ATOM 0 HA HIS A 9 14.991 15.168 -6.634 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.865 15.990 -7.581 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.908 14.238 -7.582 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.778 13.011 -6.747 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.930 16.162 -4.743 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.540 13.737 -5.504 1.00 0.00 H new