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+ -115:sc= 0 (180deg=-0.629) 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= -0.277 X(o=-0.28,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.762 9.696 -6.186 1.00 0.00 N ATOM 2 CA VAL A 1 12.013 9.021 -5.086 1.00 0.00 C ATOM 3 C VAL A 1 11.022 10.009 -4.387 1.00 0.00 C ATOM 4 O VAL A 1 9.803 9.881 -4.543 1.00 0.00 O ATOM 5 CB VAL A 1 13.009 8.183 -4.194 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.485 7.741 -2.810 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.420 6.886 -4.914 1.00 0.00 C ATOM 0 H1 VAL A 1 12.501 9.268 -7.097 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.524 10.708 -6.198 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.784 9.582 -6.031 1.00 0.00 H new ATOM 0 HA VAL A 1 11.327 8.262 -5.463 1.00 0.00 H new ATOM 0 HB VAL A 1 13.831 8.881 -4.034 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.258 7.174 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.225 8.621 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.601 7.116 -2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.107 6.322 -4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.533 6.284 -5.114 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.911 7.132 -5.855 1.00 0.00 H new ATOM 18 N CYS A 2 11.532 10.966 -3.603 1.00 0.00 N ATOM 19 CA CYS A 2 10.742 11.698 -2.576 1.00 0.00 C ATOM 20 C CYS A 2 11.180 13.196 -2.377 1.00 0.00 C ATOM 21 O CYS A 2 11.675 13.841 -3.302 1.00 0.00 O ATOM 22 CB CYS A 2 10.920 10.813 -1.314 1.00 0.00 C ATOM 23 SG CYS A 2 12.594 10.904 -0.619 1.00 0.00 S ATOM 0 H CYS A 2 12.506 11.264 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 2 9.697 11.823 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.200 11.121 -0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.693 9.777 -1.567 1.00 0.00 H new ATOM 28 N CYS A 3 11.064 13.727 -1.148 1.00 0.00 N ATOM 29 CA CYS A 3 11.873 14.873 -0.666 1.00 0.00 C ATOM 30 C CYS A 3 13.237 14.484 0.016 1.00 0.00 C ATOM 31 O CYS A 3 14.260 15.089 -0.308 1.00 0.00 O ATOM 32 CB CYS A 3 10.932 15.681 0.256 1.00 0.00 C ATOM 33 SG CYS A 3 11.846 16.857 1.267 1.00 0.00 S ATOM 0 H CYS A 3 10.405 13.376 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 3 12.218 15.469 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.198 16.213 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.379 14.998 0.901 1.00 0.00 H new ATOM 0 HG CYS A 3 11.018 17.515 2.023 1.00 0.00 H new ATOM 38 N GLY A 4 13.277 13.534 0.971 1.00 0.00 N ATOM 39 CA GLY A 4 14.458 13.325 1.864 1.00 0.00 C ATOM 40 C GLY A 4 15.149 11.948 1.842 1.00 0.00 C ATOM 41 O GLY A 4 15.034 11.189 2.803 1.00 0.00 O ATOM 0 H GLY A 4 12.506 12.891 1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.205 14.077 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.141 13.523 2.888 1.00 0.00 H new ATOM 45 N TYR A 5 15.879 11.635 0.767 1.00 0.00 N ATOM 46 CA TYR A 5 16.618 10.345 0.582 1.00 0.00 C ATOM 47 C TYR A 5 17.655 10.505 -0.614 1.00 0.00 C ATOM 48 O TYR A 5 17.468 11.382 -1.469 1.00 0.00 O ATOM 49 CB TYR A 5 15.567 9.176 0.492 1.00 0.00 C ATOM 50 CG TYR A 5 15.914 7.824 -0.148 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.867 7.676 -1.538 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.263 6.727 0.647 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.159 6.444 -2.118 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.581 5.502 0.058 1.00 0.00 C ATOM 55 CZ TYR A 5 16.515 5.360 -1.324 1.00 0.00 C ATOM 56 OH TYR A 5 16.820 4.172 -1.934 1.00 0.00 O ATOM 0 H TYR A 5 15.986 12.271 -0.023 1.00 0.00 H new ATOM 0 HA TYR A 5 17.247 10.074 1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.239 8.968 1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.705 9.568 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.604 8.518 -2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.287 6.828 1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.109 6.330 -3.191 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.878 4.666 0.674 1.00 0.00 H new ATOM 0 HH TYR A 5 17.051 3.505 -1.254 1.00 0.00 H new ATOM 66 N PRO A 6 18.757 9.707 -0.752 1.00 0.00 N ATOM 67 CA PRO A 6 19.678 9.717 -1.936 1.00 0.00 C ATOM 68 C PRO A 6 19.154 9.951 -3.393 1.00 0.00 C ATOM 69 O PRO A 6 19.682 10.804 -4.105 1.00 0.00 O ATOM 70 CB PRO A 6 20.380 8.349 -1.777 1.00 0.00 C ATOM 71 CG PRO A 6 19.575 7.571 -0.749 1.00 0.00 C ATOM 72 CD PRO A 6 19.160 8.668 0.213 1.00 0.00 C ATOM 0 HA PRO A 6 20.282 10.623 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.414 7.817 -2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.411 8.477 -1.447 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.715 7.072 -1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.172 6.802 -0.259 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.342 8.364 0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.978 8.991 0.857 1.00 0.00 H new ATOM 80 N LEU A 7 18.116 9.229 -3.828 1.00 0.00 N ATOM 81 CA LEU A 7 17.465 9.443 -5.160 1.00 0.00 C ATOM 82 C LEU A 7 16.500 10.687 -5.278 1.00 0.00 C ATOM 83 O LEU A 7 16.113 11.060 -6.389 1.00 0.00 O ATOM 84 CB LEU A 7 16.706 8.137 -5.520 1.00 0.00 C ATOM 85 CG LEU A 7 17.512 6.916 -6.036 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.601 6.376 -5.100 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.551 5.759 -6.328 1.00 0.00 C ATOM 0 H LEU A 7 17.692 8.479 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 7 18.266 9.679 -5.861 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.159 7.819 -4.632 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.964 8.386 -6.279 1.00 0.00 H new ATOM 0 HG LEU A 7 18.026 7.292 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.094 5.525 -5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.334 7.159 -4.906 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.149 6.061 -4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.115 4.900 -6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.022 5.486 -5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.831 6.067 -7.086 1.00 0.00 H new ATOM 99 N CYS A 8 16.073 11.305 -4.168 1.00 0.00 N ATOM 100 CA CYS A 8 14.913 12.224 -4.112 1.00 0.00 C ATOM 101 C CYS A 8 15.041 13.615 -4.823 1.00 0.00 C ATOM 102 O CYS A 8 16.116 14.207 -4.952 1.00 0.00 O ATOM 103 CB CYS A 8 14.606 12.325 -2.609 1.00 0.00 C ATOM 104 SG CYS A 8 14.050 10.723 -1.997 1.00 0.00 S ATOM 0 H CYS A 8 16.528 11.182 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 8 14.097 11.816 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.496 12.644 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.838 13.079 -2.434 1.00 0.00 H new ATOM 109 N HIS A 9 13.898 14.099 -5.320 1.00 0.00 N ATOM 110 CA HIS A 9 13.762 15.433 -5.973 1.00 0.00 C ATOM 111 C HIS A 9 13.552 16.630 -4.961 1.00 0.00 C ATOM 112 O HIS A 9 13.331 16.384 -3.767 1.00 0.00 O ATOM 113 CB HIS A 9 12.612 15.288 -7.024 1.00 0.00 C ATOM 114 CG HIS A 9 11.206 14.938 -6.521 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.302 15.883 -6.068 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.699 13.641 -6.344 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.318 15.047 -5.612 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.453 13.695 -5.748 1.00 0.00 N ATOM 0 H HIS A 9 13.021 13.579 -5.286 1.00 0.00 H new ATOM 0 HA HIS A 9 14.696 15.710 -6.461 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.544 16.227 -7.574 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.910 14.521 -7.739 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.208 12.733 -6.632 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.435 15.457 -5.145 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.817 12.942 -5.485 1.00 0.00 H new