USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 48 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 34.500 28.465 6.586 1.00 0.00 N ATOM 56 CA ASP A 5 34.249 29.105 5.310 1.00 0.00 C ATOM 57 C ASP A 5 34.963 28.448 4.127 1.00 0.00 C ATOM 58 O ASP A 5 35.574 29.038 3.240 1.00 0.00 O ATOM 59 CB ASP A 5 34.439 30.609 5.401 1.00 0.00 C ATOM 60 CG ASP A 5 35.669 31.175 6.105 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.756 30.552 6.087 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.529 32.250 6.730 1.00 0.00 O ATOM 0 HA ASP A 5 33.196 28.941 5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.438 30.999 4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 5 33.561 31.018 5.900 1.00 0.00 H new ATOM 67 N VAL A 6 34.722 27.148 3.971 1.00 0.00 N ATOM 68 CA VAL A 6 34.917 26.407 2.739 1.00 0.00 C ATOM 69 C VAL A 6 33.737 25.504 2.401 1.00 0.00 C ATOM 70 O VAL A 6 32.583 25.720 2.752 1.00 0.00 O ATOM 71 CB VAL A 6 36.286 25.738 2.696 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.474 26.684 2.777 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.389 24.724 3.830 1.00 0.00 C ATOM 0 H VAL A 6 34.372 26.565 4.732 1.00 0.00 H new ATOM 0 HA VAL A 6 34.932 27.122 1.916 1.00 0.00 H new ATOM 0 HB VAL A 6 36.345 25.267 1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.400 26.110 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.443 27.379 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.432 27.242 3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.367 24.244 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.262 25.233 4.786 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.611 23.969 3.715 1.00 0.00 H new ATOM 83 N TYR A 7 33.994 24.578 1.476 1.00 0.00 N ATOM 84 CA TYR A 7 33.031 23.643 0.916 1.00 0.00 C ATOM 85 C TYR A 7 32.651 22.492 1.847 1.00 0.00 C ATOM 86 O TYR A 7 33.537 22.003 2.557 1.00 0.00 O ATOM 87 CB TYR A 7 33.499 22.988 -0.369 1.00 0.00 C ATOM 88 CG TYR A 7 33.339 23.764 -1.660 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.097 23.824 -2.296 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.387 24.528 -2.177 1.00 0.00 C ATOM 91 CE1 TYR A 7 31.941 24.514 -3.508 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.270 25.205 -3.400 1.00 0.00 C ATOM 93 CZ TYR A 7 33.022 25.241 -4.039 1.00 0.00 C ATOM 94 OH TYR A 7 32.843 25.922 -5.213 1.00 0.00 O ATOM 0 H TYR A 7 34.927 24.458 1.081 1.00 0.00 H new ATOM 0 HA TYR A 7 32.171 24.289 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.555 22.744 -0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.964 22.045 -0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.245 23.333 -1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.311 24.600 -1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 7 30.996 24.487 -4.030 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.127 25.691 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 7 33.675 26.378 -5.457 1.00 0.00 H new ATOM 104 N CYS A 8 31.411 22.011 1.860 1.00 0.00 N ATOM 105 CA CYS A 8 30.984 20.724 2.362 1.00 0.00 C ATOM 106 C CYS A 8 29.679 20.356 1.667 1.00 0.00 C ATOM 107 O CYS A 8 28.794 21.200 1.650 1.00 0.00 O ATOM 108 CB CYS A 8 30.705 20.860 3.850 1.00 0.00 C ATOM 109 SG CYS A 8 30.051 19.302 4.494 1.00 0.00 S ATOM 0 H CYS A 8 30.630 22.554 1.493 1.00 0.00 H new ATOM 0 HA CYS A 8 31.748 19.967 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.620 21.127 4.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.990 21.665 4.024 1.00 0.00 H new ATOM 0 HG CYS A 8 29.816 19.423 5.767 1.00 0.00 H new ATOM 142 N LYS A 11 28.605 22.485 -1.830 1.00 0.00 N ATOM 143 CA LYS A 11 28.402 23.914 -1.731 1.00 0.00 C ATOM 144 C LYS A 11 29.305 24.529 -0.676 1.00 0.00 C ATOM 145 O LYS A 11 29.753 23.741 0.148 1.00 0.00 O ATOM 146 CB LYS A 11 26.943 24.239 -1.441 1.00 0.00 C ATOM 147 CG LYS A 11 25.941 24.076 -2.588 1.00 0.00 C ATOM 148 CD LYS A 11 24.613 24.604 -2.050 1.00 0.00 C ATOM 149 CE LYS A 11 23.684 24.470 -3.258 1.00 0.00 C ATOM 150 NZ LYS A 11 22.366 24.908 -2.761 1.00 0.00 N ATOM 0 HA LYS A 11 28.666 24.350 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.615 23.607 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.891 25.271 -1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.258 24.636 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.855 23.032 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.259 24.020 -1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.694 25.638 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.021 25.090 -4.089 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.650 23.443 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.668 24.847 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.070 24.295 -1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.430 25.891 -2.428 1.00 0.00 H new ATOM 164 N TYR A 12 29.377 25.862 -0.574 1.00 0.00 N ATOM 165 CA TYR A 12 30.076 26.517 0.519 1.00 0.00 C ATOM 166 C TYR A 12 29.168 26.496 1.746 1.00 0.00 C ATOM 167 O TYR A 12 27.947 26.436 1.663 1.00 0.00 O ATOM 168 CB TYR A 12 30.419 27.931 0.063 1.00 0.00 C ATOM 169 CG TYR A 12 31.890 28.245 0.095 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.717 27.394 -0.657 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.427 29.303 0.837 1.00 0.00 C ATOM 172 CE1 TYR A 12 34.072 27.742 -0.726 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.774 29.684 0.739 1.00 0.00 C ATOM 174 CZ TYR A 12 34.607 28.848 -0.038 1.00 0.00 C ATOM 175 OH TYR A 12 35.890 29.262 -0.238 1.00 0.00 O ATOM 0 H TYR A 12 28.954 26.504 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 12 31.004 26.012 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.050 28.074 -0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.892 28.644 0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 12 32.329 26.518 -1.155 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.781 29.847 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.732 27.138 -1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.153 30.568 1.231 1.00 0.00 H new ATOM 0 HH TYR A 12 36.074 30.041 0.327 1.00 0.00 H new