USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 66 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 128:sc= -0.0178 (180deg=-0.552) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 0.362 -2.560 -1.328 1.00 0.00 N ATOM 29 CA CYS A 3 -0.756 -3.278 -0.740 1.00 0.00 C ATOM 30 C CYS A 3 -2.032 -2.464 -0.892 1.00 0.00 C ATOM 31 O CYS A 3 -3.112 -3.018 -0.978 1.00 0.00 O ATOM 32 CB CYS A 3 -0.523 -3.448 0.763 1.00 0.00 C ATOM 33 SG CYS A 3 0.893 -4.487 1.182 1.00 0.00 S ATOM 0 HA CYS A 3 -0.843 -4.242 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.382 -2.464 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.419 -3.877 1.212 1.00 0.00 H new ATOM 38 N CYS A 4 -1.913 -1.151 -0.872 1.00 0.00 N ATOM 39 CA CYS A 4 -3.071 -0.242 -0.914 1.00 0.00 C ATOM 40 C CYS A 4 -2.993 0.837 -1.972 1.00 0.00 C ATOM 41 O CYS A 4 -1.905 1.117 -2.500 1.00 0.00 O ATOM 42 CB CYS A 4 -3.180 0.437 0.467 1.00 0.00 C ATOM 43 SG CYS A 4 -4.596 -0.065 1.471 1.00 0.00 S ATOM 0 H CYS A 4 -1.014 -0.671 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.940 -0.849 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.268 0.230 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.226 1.516 0.319 1.00 0.00 H new ATOM 48 N GLY A 5 -4.155 1.425 -2.281 1.00 0.00 N ATOM 49 CA GLY A 5 -4.274 2.523 -3.264 1.00 0.00 C ATOM 50 C GLY A 5 -3.726 3.853 -2.774 1.00 0.00 C ATOM 51 O GLY A 5 -4.306 4.898 -2.990 1.00 0.00 O ATOM 0 H GLY A 5 -5.044 1.157 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.749 2.239 -4.176 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.324 2.649 -3.527 1.00 0.00 H new ATOM 55 N TYR A 6 -2.580 3.819 -2.110 1.00 0.00 N ATOM 56 CA TYR A 6 -1.895 5.018 -1.593 1.00 0.00 C ATOM 57 C TYR A 6 -0.427 4.782 -1.903 1.00 0.00 C ATOM 58 O TYR A 6 0.429 5.471 -1.354 1.00 0.00 O ATOM 59 CB TYR A 6 -2.081 5.098 -0.081 1.00 0.00 C ATOM 60 CG TYR A 6 -3.514 5.381 0.298 1.00 0.00 C ATOM 61 CD1 TYR A 6 -3.966 6.720 0.437 1.00 0.00 C ATOM 62 CD2 TYR A 6 -4.444 4.334 0.496 1.00 0.00 C ATOM 63 CE1 TYR A 6 -5.321 6.997 0.748 1.00 0.00 C ATOM 64 CE2 TYR A 6 -5.783 4.614 0.840 1.00 0.00 C ATOM 65 CZ TYR A 6 -6.212 5.923 0.975 1.00 0.00 C ATOM 66 OH TYR A 6 -7.517 6.131 1.316 1.00 0.00 O ATOM 0 H TYR A 6 -2.084 2.951 -1.907 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.277 5.940 -2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.764 4.159 0.373 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.438 5.880 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.270 7.535 0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.125 3.308 0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.669 8.017 0.811 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.477 3.802 0.999 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.967 5.268 1.428 1.00 0.00 H new ATOM 76 N ARG A 7 -0.167 3.781 -2.756 1.00 0.00 N ATOM 77 CA ARG A 7 1.204 3.322 -3.112 1.00 0.00 C ATOM 78 C ARG A 7 2.020 3.006 -1.884 1.00 0.00 C ATOM 79 O ARG A 7 3.212 3.264 -1.840 1.00 0.00 O ATOM 80 CB ARG A 7 1.917 4.345 -3.960 1.00 0.00 C ATOM 81 CG ARG A 7 1.071 5.003 -5.041 1.00 0.00 C ATOM 82 CD ARG A 7 1.986 5.685 -6.079 1.00 0.00 C ATOM 83 NE ARG A 7 2.609 4.663 -6.925 1.00 0.00 N ATOM 84 CZ ARG A 7 3.477 4.896 -7.899 1.00 0.00 C ATOM 85 NH1 ARG A 7 3.952 3.895 -8.571 1.00 0.00 N ATOM 86 NH2 ARG A 7 3.904 6.088 -8.194 1.00 0.00 N ATOM 0 H ARG A 7 -0.902 3.255 -3.228 1.00 0.00 H new ATOM 0 HA ARG A 7 1.094 2.405 -3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.310 5.124 -3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.773 3.865 -4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.445 4.257 -5.530 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.402 5.738 -4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.407 6.377 -6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.753 6.272 -5.574 1.00 0.00 H new ATOM 0 HE ARG A 7 2.353 3.691 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.657 2.945 -8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.621 4.058 -9.324 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.570 6.894 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.573 6.217 -8.953 1.00 0.00 H new ATOM 100 N MET A 8 1.350 2.404 -0.892 1.00 0.00 N ATOM 101 CA MET A 8 1.989 2.004 0.361 1.00 0.00 C ATOM 102 C MET A 8 1.570 0.603 0.794 1.00 0.00 C ATOM 103 O MET A 8 0.620 0.066 0.221 1.00 0.00 O ATOM 104 CB MET A 8 1.628 3.029 1.430 1.00 0.00 C ATOM 105 CG MET A 8 2.830 3.553 2.232 1.00 0.00 C ATOM 106 SD MET A 8 4.016 4.399 1.188 1.00 0.00 S ATOM 107 CE MET A 8 3.156 5.815 0.826 1.00 0.00 C ATOM 0 H MET A 8 0.355 2.183 -0.938 1.00 0.00 H new ATOM 0 HA MET A 8 3.069 1.973 0.215 1.00 0.00 H new ATOM 0 HB2 MET A 8 1.127 3.872 0.954 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.913 2.581 2.120 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.479 4.234 3.008 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.320 2.720 2.736 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.775 6.684 1.051 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.893 5.821 -0.232 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.247 5.852 1.426 1.00 0.00 H new ATOM 117 N CYS A 9 2.266 0.008 1.782 1.00 0.00 N ATOM 118 CA CYS A 9 1.964 -1.342 2.295 1.00 0.00 C ATOM 119 C CYS A 9 1.959 -1.259 3.816 1.00 0.00 C ATOM 120 O CYS A 9 2.460 -0.287 4.367 1.00 0.00 O ATOM 121 CB CYS A 9 3.047 -2.347 1.896 1.00 0.00 C ATOM 122 SG CYS A 9 2.596 -3.495 0.555 1.00 0.00 S ATOM 0 H CYS A 9 3.057 0.452 2.249 1.00 0.00 H new ATOM 0 HA CYS A 9 1.009 -1.671 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.937 -1.795 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.318 -2.931 2.775 1.00 0.00 H new ATOM 127 N VAL A 10 1.389 -2.298 4.459 1.00 0.00 N ATOM 128 CA VAL A 10 1.269 -2.421 5.932 1.00 0.00 C ATOM 129 C VAL A 10 1.550 -1.202 6.878 1.00 0.00 C ATOM 130 O VAL A 10 2.703 -0.889 7.169 1.00 0.00 O ATOM 131 CB VAL A 10 2.143 -3.599 6.441 1.00 0.00 C ATOM 132 CG1 VAL A 10 1.383 -4.956 6.182 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.521 -3.622 5.770 1.00 0.00 C ATOM 0 H VAL A 10 0.990 -3.094 3.961 1.00 0.00 H new ATOM 0 HA VAL A 10 0.190 -2.554 6.014 1.00 0.00 H new ATOM 0 HB VAL A 10 2.311 -3.465 7.510 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.992 -5.787 6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.432 -4.948 6.715 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.199 -5.072 5.114 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.099 -4.462 6.155 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.399 -3.729 4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.046 -2.691 5.985 1.00 0.00 H new ATOM 143 N PRO A 11 0.506 -0.523 7.436 1.00 0.00 N ATOM 144 CA PRO A 11 -0.948 -0.701 7.317 1.00 0.00 C ATOM 145 C PRO A 11 -1.566 -0.533 5.941 1.00 0.00 C ATOM 146 O PRO A 11 -0.972 0.040 5.049 1.00 0.00 O ATOM 147 CB PRO A 11 -1.507 0.415 8.222 1.00 0.00 C ATOM 148 CG PRO A 11 -0.449 0.675 9.192 1.00 0.00 C ATOM 149 CD PRO A 11 0.784 0.606 8.328 1.00 0.00 C ATOM 0 HA PRO A 11 -1.185 -1.733 7.575 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.744 1.310 7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.427 0.101 8.715 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.561 1.649 9.668 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.432 -0.069 9.988 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.938 1.530 7.771 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.683 0.438 8.922 1.00 0.00 H new ATOM 157 N CYS A 12 -2.782 -1.050 5.772 1.00 0.00 N ATOM 158 CA CYS A 12 -3.539 -0.903 4.559 1.00 0.00 C ATOM 159 C CYS A 12 -5.015 -1.059 4.894 1.00 0.00 C ATOM 160 O CYS A 12 -5.461 -2.072 5.391 1.00 0.00 O ATOM 161 CB CYS A 12 -3.139 -1.950 3.518 1.00 0.00 C ATOM 162 SG CYS A 12 -4.197 -1.964 2.009 1.00 0.00 S ATOM 0 H CYS A 12 -3.264 -1.588 6.492 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.338 0.081 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.105 -1.773 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.173 -2.936 3.980 1.00 0.00 H new