USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 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 4 CYS SG : rot 180:sc=-0.00448 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.177 -2.217 -5.878 1.00 0.00 N ATOM 23 CA VAL A 3 1.253 -1.591 -4.946 1.00 0.00 C ATOM 24 C VAL A 3 0.791 -2.613 -3.916 1.00 0.00 C ATOM 25 O VAL A 3 0.529 -3.766 -4.254 1.00 0.00 O ATOM 26 CB VAL A 3 0.022 -1.001 -5.666 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.812 -0.158 -4.715 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.445 -0.184 -6.878 1.00 0.00 C ATOM 0 HA VAL A 3 1.782 -0.774 -4.456 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.594 -1.831 -6.012 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.673 0.246 -5.247 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.155 -0.777 -3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.206 0.662 -4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.439 0.222 -7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.090 0.634 -6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.987 -0.822 -7.576 1.00 0.00 H new ATOM 38 N CYS A 4 0.706 -2.196 -2.667 1.00 0.00 N ATOM 39 CA CYS A 4 0.287 -3.084 -1.596 1.00 0.00 C ATOM 40 C CYS A 4 -0.811 -2.432 -0.766 1.00 0.00 C ATOM 41 O CYS A 4 -0.683 -1.281 -0.344 1.00 0.00 O ATOM 42 CB CYS A 4 1.485 -3.425 -0.707 1.00 0.00 C ATOM 43 SG CYS A 4 2.913 -4.118 -1.602 1.00 0.00 S ATOM 0 H CYS A 4 0.922 -1.245 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.107 -4.002 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.802 -2.523 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.167 -4.139 0.053 1.00 0.00 H new ATOM 0 HG CYS A 4 3.872 -4.370 -0.761 1.00 0.00 H new ATOM 48 N CYS A 5 -1.887 -3.161 -0.529 1.00 0.00 N ATOM 49 CA CYS A 5 -2.996 -2.642 0.251 1.00 0.00 C ATOM 50 C CYS A 5 -2.960 -3.226 1.654 1.00 0.00 C ATOM 51 O CYS A 5 -3.028 -4.439 1.837 1.00 0.00 O ATOM 52 CB CYS A 5 -4.326 -2.975 -0.431 1.00 0.00 C ATOM 53 SG CYS A 5 -4.439 -2.393 -2.157 1.00 0.00 S ATOM 0 H CYS A 5 -2.016 -4.115 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.904 -1.558 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.472 -4.055 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.139 -2.533 0.145 1.00 0.00 H new ATOM 58 N GLY A 6 -2.828 -2.350 2.637 1.00 0.00 N ATOM 59 CA GLY A 6 -2.763 -2.784 4.017 1.00 0.00 C ATOM 60 C GLY A 6 -4.043 -2.508 4.781 1.00 0.00 C ATOM 61 O GLY A 6 -5.100 -3.036 4.447 1.00 0.00 O ATOM 0 H GLY A 6 -2.764 -1.341 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.551 -3.853 4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.933 -2.280 4.513 1.00 0.00 H new ATOM 65 N TYR A 7 -3.928 -1.675 5.810 1.00 0.00 N ATOM 66 CA TYR A 7 -5.053 -1.292 6.666 1.00 0.00 C ATOM 67 C TYR A 7 -6.043 -0.380 5.936 1.00 0.00 C ATOM 68 O TYR A 7 -6.309 0.741 6.371 1.00 0.00 O ATOM 69 CB TYR A 7 -4.525 -0.610 7.938 1.00 0.00 C ATOM 70 CG TYR A 7 -3.321 0.287 7.707 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.369 1.347 6.808 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.131 0.065 8.389 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.269 2.156 6.597 1.00 0.00 C ATOM 74 CE2 TYR A 7 -1.026 0.871 8.183 1.00 0.00 C ATOM 75 CZ TYR A 7 -1.101 1.915 7.286 1.00 0.00 C ATOM 76 OH TYR A 7 -0.003 2.714 7.073 1.00 0.00 O ATOM 0 H TYR A 7 -3.045 -1.241 6.078 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.595 -2.198 6.938 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.327 -0.018 8.379 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.259 -1.377 8.665 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.282 1.541 6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.068 -0.752 9.093 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.325 2.974 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.109 0.683 8.722 1.00 0.00 H new ATOM 0 HH TYR A 7 0.737 2.410 7.638 1.00 0.00 H new ATOM 86 N LYS A 8 -6.573 -0.882 4.824 1.00 0.00 N ATOM 87 CA LYS A 8 -7.531 -0.153 3.990 1.00 0.00 C ATOM 88 C LYS A 8 -6.846 1.014 3.292 1.00 0.00 C ATOM 89 O LYS A 8 -7.447 2.063 3.069 1.00 0.00 O ATOM 90 CB LYS A 8 -8.722 0.354 4.814 1.00 0.00 C ATOM 91 CG LYS A 8 -9.497 -0.742 5.528 1.00 0.00 C ATOM 92 CD LYS A 8 -10.546 -0.158 6.459 1.00 0.00 C ATOM 93 CE LYS A 8 -9.910 0.725 7.524 1.00 0.00 C ATOM 94 NZ LYS A 8 -10.930 1.365 8.400 1.00 0.00 N ATOM 0 H LYS A 8 -6.350 -1.813 4.472 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.911 -0.847 3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.360 1.068 5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.402 0.894 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.978 -1.388 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.808 -1.366 6.098 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.264 0.425 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.101 -0.965 6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.232 0.127 8.134 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.309 1.497 7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.455 1.957 9.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.561 1.956 7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.487 0.629 8.879 1.00 0.00 H new ATOM 108 N LEU A 9 -5.585 0.815 2.943 1.00 0.00 N ATOM 109 CA LEU A 9 -4.809 1.836 2.262 1.00 0.00 C ATOM 110 C LEU A 9 -3.761 1.185 1.375 1.00 0.00 C ATOM 111 O LEU A 9 -2.872 0.471 1.855 1.00 0.00 O ATOM 112 CB LEU A 9 -4.135 2.766 3.276 1.00 0.00 C ATOM 113 CG LEU A 9 -3.321 3.911 2.666 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.224 4.860 1.892 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.561 4.660 3.749 1.00 0.00 C ATOM 0 H LEU A 9 -5.076 -0.050 3.122 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.482 2.429 1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.903 3.191 3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.478 2.171 3.910 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.598 3.485 1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.626 5.666 1.467 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.722 4.315 1.090 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.972 5.279 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.988 5.470 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.267 5.073 4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.882 3.975 4.257 1.00 0.00 H new ATOM 127 N CYS A 10 -3.865 1.427 0.081 1.00 0.00 N ATOM 128 CA CYS A 10 -2.927 0.864 -0.870 1.00 0.00 C ATOM 129 C CYS A 10 -1.772 1.825 -1.107 1.00 0.00 C ATOM 130 O CYS A 10 -1.975 3.010 -1.360 1.00 0.00 O ATOM 131 CB CYS A 10 -3.626 0.537 -2.189 1.00 0.00 C ATOM 132 SG CYS A 10 -5.122 -0.488 -1.995 1.00 0.00 S ATOM 0 H CYS A 10 -4.591 2.011 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.531 -0.062 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.897 1.468 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.924 0.019 -2.843 1.00 0.00 H new ATOM 137 N HIS A 11 -0.565 1.302 -1.021 1.00 0.00 N ATOM 138 CA HIS A 11 0.640 2.087 -1.227 1.00 0.00 C ATOM 139 C HIS A 11 1.734 1.179 -1.763 1.00 0.00 C ATOM 140 O HIS A 11 1.804 0.012 -1.380 1.00 0.00 O ATOM 141 CB HIS A 11 1.095 2.762 0.080 1.00 0.00 C ATOM 142 CG HIS A 11 1.466 1.808 1.180 1.00 0.00 C ATOM 143 ND1 HIS A 11 0.552 0.988 1.814 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.666 1.540 1.752 1.00 0.00 C ATOM 145 CE1 HIS A 11 1.173 0.262 2.727 1.00 0.00 C ATOM 146 NE2 HIS A 11 2.454 0.577 2.708 1.00 0.00 N ATOM 0 H HIS A 11 -0.390 0.320 -0.806 1.00 0.00 H new ATOM 0 HA HIS A 11 0.430 2.877 -1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.953 3.399 -0.135 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.296 3.412 0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.612 1.998 1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.711 -0.465 3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.172 0.170 3.307 1.00 0.00 H new