USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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+ -179:sc= 0 (180deg=-0.000982) USER MOD Single : A 2 CYS SG : rot 180:sc= -0.0486 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.482) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.036 10.262 6.438 1.00 0.00 N ATOM 2 CA VAL A 1 12.389 10.114 4.996 1.00 0.00 C ATOM 3 C VAL A 1 11.142 9.848 4.085 1.00 0.00 C ATOM 4 O VAL A 1 10.331 8.960 4.371 1.00 0.00 O ATOM 5 CB VAL A 1 13.544 9.068 4.848 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.154 7.591 5.060 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.284 9.175 3.512 1.00 0.00 C ATOM 0 H1 VAL A 1 12.897 10.453 6.988 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.370 11.052 6.553 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.595 9.384 6.779 1.00 0.00 H new ATOM 0 HA VAL A 1 12.768 11.065 4.622 1.00 0.00 H new ATOM 0 HB VAL A 1 14.198 9.351 5.673 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.034 6.960 4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.757 7.460 6.067 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.395 7.307 4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.072 8.423 3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.583 9.010 2.694 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.724 10.168 3.418 1.00 0.00 H new ATOM 18 N CYS A 2 11.012 10.576 2.959 1.00 0.00 N ATOM 19 CA CYS A 2 9.892 10.380 1.980 1.00 0.00 C ATOM 20 C CYS A 2 9.915 9.096 1.065 1.00 0.00 C ATOM 21 O CYS A 2 8.866 8.534 0.737 1.00 0.00 O ATOM 22 CB CYS A 2 9.813 11.681 1.148 1.00 0.00 C ATOM 23 SG CYS A 2 11.233 11.883 0.044 1.00 0.00 S ATOM 0 H CYS A 2 11.666 11.312 2.692 1.00 0.00 H new ATOM 0 HA CYS A 2 8.996 10.181 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.896 11.677 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.755 12.536 1.821 1.00 0.00 H new ATOM 0 HG CYS A 2 11.107 12.989 -0.627 1.00 0.00 H new ATOM 28 N CYS A 3 11.115 8.666 0.652 1.00 0.00 N ATOM 29 CA CYS A 3 11.346 7.493 -0.232 1.00 0.00 C ATOM 30 C CYS A 3 11.634 6.110 0.465 1.00 0.00 C ATOM 31 O CYS A 3 11.198 5.069 -0.034 1.00 0.00 O ATOM 32 CB CYS A 3 12.494 7.948 -1.168 1.00 0.00 C ATOM 33 SG CYS A 3 14.099 8.013 -0.328 1.00 0.00 S ATOM 0 H CYS A 3 11.981 9.130 0.925 1.00 0.00 H new ATOM 0 HA CYS A 3 10.421 7.247 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.559 7.265 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.260 8.933 -1.571 1.00 0.00 H new ATOM 38 N GLY A 4 12.408 6.078 1.566 1.00 0.00 N ATOM 39 CA GLY A 4 12.961 4.827 2.167 1.00 0.00 C ATOM 40 C GLY A 4 14.497 4.841 2.302 1.00 0.00 C ATOM 41 O GLY A 4 15.021 4.747 3.412 1.00 0.00 O ATOM 0 H GLY A 4 12.675 6.920 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.518 4.679 3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.665 3.976 1.553 1.00 0.00 H new ATOM 45 N TYR A 5 15.210 4.991 1.174 1.00 0.00 N ATOM 46 CA TYR A 5 16.670 5.292 1.137 1.00 0.00 C ATOM 47 C TYR A 5 17.063 6.656 1.803 1.00 0.00 C ATOM 48 O TYR A 5 16.510 7.722 1.507 1.00 0.00 O ATOM 49 CB TYR A 5 17.078 5.235 -0.363 1.00 0.00 C ATOM 50 CG TYR A 5 18.540 5.523 -0.760 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.625 5.062 -0.006 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.784 6.260 -1.922 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.928 5.365 -0.389 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.087 6.553 -2.310 1.00 0.00 C ATOM 55 CZ TYR A 5 21.159 6.115 -1.539 1.00 0.00 C ATOM 56 OH TYR A 5 22.442 6.398 -1.925 1.00 0.00 O ATOM 0 H TYR A 5 14.794 4.908 0.246 1.00 0.00 H new ATOM 0 HA TYR A 5 17.211 4.559 1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.828 4.240 -0.733 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.447 5.943 -0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.450 4.467 0.878 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.955 6.604 -2.523 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.760 5.018 0.206 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.267 7.121 -3.211 1.00 0.00 H new ATOM 0 HH TYR A 5 22.426 6.929 -2.749 1.00 0.00 H new ATOM 66 N LYS A 6 18.071 6.620 2.680 1.00 0.00 N ATOM 67 CA LYS A 6 18.430 7.797 3.533 1.00 0.00 C ATOM 68 C LYS A 6 19.295 8.942 2.861 1.00 0.00 C ATOM 69 O LYS A 6 19.732 9.867 3.552 1.00 0.00 O ATOM 70 CB LYS A 6 19.006 7.264 4.878 1.00 0.00 C ATOM 71 CG LYS A 6 18.148 6.250 5.689 1.00 0.00 C ATOM 72 CD LYS A 6 16.899 6.828 6.383 1.00 0.00 C ATOM 73 CE LYS A 6 15.946 5.711 6.847 1.00 0.00 C ATOM 74 NZ LYS A 6 14.886 6.265 7.710 1.00 0.00 N ATOM 0 H LYS A 6 18.660 5.801 2.830 1.00 0.00 H new ATOM 0 HA LYS A 6 17.508 8.350 3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.967 6.795 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.204 8.122 5.520 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.830 5.453 5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.782 5.792 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.203 7.429 7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.375 7.494 5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.500 5.222 5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.505 4.949 7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.089 5.598 7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.262 6.417 8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.558 7.171 7.319 1.00 0.00 H new ATOM 87 N LEU A 7 19.423 8.978 1.524 1.00 0.00 N ATOM 88 CA LEU A 7 19.821 10.203 0.758 1.00 0.00 C ATOM 89 C LEU A 7 18.721 11.329 0.639 1.00 0.00 C ATOM 90 O LEU A 7 19.051 12.507 0.474 1.00 0.00 O ATOM 91 CB LEU A 7 20.263 9.689 -0.644 1.00 0.00 C ATOM 92 CG LEU A 7 20.949 10.705 -1.597 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.400 10.989 -1.182 1.00 0.00 C ATOM 94 CD2 LEU A 7 20.937 10.174 -3.038 1.00 0.00 C ATOM 0 H LEU A 7 19.257 8.165 0.930 1.00 0.00 H new ATOM 0 HA LEU A 7 20.616 10.712 1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.946 8.853 -0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.382 9.295 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 7 20.384 11.635 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.843 11.704 -1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.416 11.403 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.972 10.062 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.421 10.896 -3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.474 9.227 -3.081 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.907 10.022 -3.361 1.00 0.00 H new ATOM 106 N CYS A 8 17.427 10.966 0.694 1.00 0.00 N ATOM 107 CA CYS A 8 16.288 11.853 0.356 1.00 0.00 C ATOM 108 C CYS A 8 16.118 13.126 1.253 1.00 0.00 C ATOM 109 O CYS A 8 16.246 14.238 0.736 1.00 0.00 O ATOM 110 CB CYS A 8 15.048 10.925 0.330 1.00 0.00 C ATOM 111 SG CYS A 8 15.202 9.596 -0.892 1.00 0.00 S ATOM 0 H CYS A 8 17.133 10.032 0.979 1.00 0.00 H new ATOM 0 HA CYS A 8 16.462 12.327 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.903 10.490 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.160 11.517 0.109 1.00 0.00 H new ATOM 116 N HIS A 9 15.837 13.006 2.566 1.00 0.00 N ATOM 117 CA HIS A 9 15.391 14.152 3.411 1.00 0.00 C ATOM 118 C HIS A 9 16.503 15.229 3.694 1.00 0.00 C ATOM 119 O HIS A 9 17.624 14.812 4.009 1.00 0.00 O ATOM 120 CB HIS A 9 14.749 13.571 4.708 1.00 0.00 C ATOM 121 CG HIS A 9 13.391 14.170 5.049 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.242 13.877 4.331 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.136 15.153 6.013 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.380 14.771 4.911 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.825 15.579 5.918 1.00 0.00 N ATOM 0 H HIS A 9 15.909 12.125 3.074 1.00 0.00 H new ATOM 0 HA HIS A 9 14.648 14.723 2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.641 12.492 4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.429 13.738 5.544 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.858 15.524 6.726 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.356 14.836 4.574 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.330 16.295 6.450 1.00 0.00 H new