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 36.280 26.283 6.977 1.00 0.00 N ATOM 56 CA ASP A 5 36.226 25.888 5.589 1.00 0.00 C ATOM 57 C ASP A 5 35.573 26.936 4.690 1.00 0.00 C ATOM 58 O ASP A 5 35.362 28.090 5.050 1.00 0.00 O ATOM 59 CB ASP A 5 35.708 24.459 5.432 1.00 0.00 C ATOM 60 CG ASP A 5 36.551 23.643 4.471 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.584 23.099 4.922 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.313 23.774 3.248 1.00 0.00 O ATOM 0 HA ASP A 5 37.248 25.854 5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.696 23.970 6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.678 24.485 5.076 1.00 0.00 H new ATOM 67 N VAL A 6 35.340 26.568 3.424 1.00 0.00 N ATOM 68 CA VAL A 6 34.447 27.204 2.467 1.00 0.00 C ATOM 69 C VAL A 6 33.507 26.269 1.731 1.00 0.00 C ATOM 70 O VAL A 6 32.511 26.749 1.198 1.00 0.00 O ATOM 71 CB VAL A 6 35.183 28.068 1.445 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.903 29.182 2.196 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.301 27.360 0.678 1.00 0.00 C ATOM 0 H VAL A 6 35.809 25.758 3.019 1.00 0.00 H new ATOM 0 HA VAL A 6 33.832 27.835 3.109 1.00 0.00 H new ATOM 0 HB VAL A 6 34.414 28.385 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.437 29.813 1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.175 29.783 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.613 28.747 2.900 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.761 28.058 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.054 27.002 1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.886 26.515 0.128 1.00 0.00 H new ATOM 83 N TYR A 7 33.737 24.960 1.838 1.00 0.00 N ATOM 84 CA TYR A 7 32.865 23.944 1.286 1.00 0.00 C ATOM 85 C TYR A 7 32.525 22.765 2.192 1.00 0.00 C ATOM 86 O TYR A 7 33.310 22.303 3.015 1.00 0.00 O ATOM 87 CB TYR A 7 33.556 23.427 0.025 1.00 0.00 C ATOM 88 CG TYR A 7 33.477 24.097 -1.329 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.291 24.522 -1.923 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.644 24.291 -2.075 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.256 25.194 -3.148 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.655 24.982 -3.296 1.00 0.00 C ATOM 93 CZ TYR A 7 33.447 25.447 -3.851 1.00 0.00 C ATOM 94 OH TYR A 7 33.492 26.130 -5.030 1.00 0.00 O ATOM 0 H TYR A 7 34.551 24.578 2.320 1.00 0.00 H new ATOM 0 HA TYR A 7 31.900 24.420 1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.617 23.360 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.197 22.408 -0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.359 24.324 -1.415 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.574 23.893 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.311 25.520 -3.556 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.589 25.157 -3.810 1.00 0.00 H new ATOM 0 HH TYR A 7 34.420 26.189 -5.339 1.00 0.00 H new ATOM 104 N CYS A 8 31.367 22.118 2.002 1.00 0.00 N ATOM 105 CA CYS A 8 31.014 20.792 2.457 1.00 0.00 C ATOM 106 C CYS A 8 29.994 20.231 1.467 1.00 0.00 C ATOM 107 O CYS A 8 29.012 20.873 1.086 1.00 0.00 O ATOM 108 CB CYS A 8 30.297 20.820 3.806 1.00 0.00 C ATOM 109 SG CYS A 8 29.831 19.219 4.522 1.00 0.00 S ATOM 0 H CYS A 8 30.603 22.553 1.485 1.00 0.00 H new ATOM 0 HA CYS A 8 31.931 20.208 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.938 21.337 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.393 21.419 3.697 1.00 0.00 H new ATOM 0 HG CYS A 8 29.236 19.410 5.662 1.00 0.00 H new ATOM 142 N LYS A 11 28.471 22.005 -1.901 1.00 0.00 N ATOM 143 CA LYS A 11 27.789 23.256 -1.631 1.00 0.00 C ATOM 144 C LYS A 11 28.637 24.143 -0.723 1.00 0.00 C ATOM 145 O LYS A 11 29.482 23.712 0.039 1.00 0.00 O ATOM 146 CB LYS A 11 26.427 23.010 -0.997 1.00 0.00 C ATOM 147 CG LYS A 11 25.268 22.627 -1.918 1.00 0.00 C ATOM 148 CD LYS A 11 25.212 21.147 -2.270 1.00 0.00 C ATOM 149 CE LYS A 11 24.212 20.975 -3.407 1.00 0.00 C ATOM 150 NZ LYS A 11 23.717 19.597 -3.490 1.00 0.00 N ATOM 0 HA LYS A 11 27.638 23.767 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.541 22.219 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.141 23.913 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.330 22.911 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.344 23.205 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 11 26.197 20.788 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.909 20.560 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.373 21.655 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.683 21.250 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.039 19.518 -4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.515 18.951 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.245 19.343 -2.598 1.00 0.00 H new ATOM 164 N TYR A 12 28.372 25.457 -0.678 1.00 0.00 N ATOM 165 CA TYR A 12 29.103 26.432 0.115 1.00 0.00 C ATOM 166 C TYR A 12 28.754 26.317 1.590 1.00 0.00 C ATOM 167 O TYR A 12 27.601 26.068 1.918 1.00 0.00 O ATOM 168 CB TYR A 12 28.932 27.812 -0.504 1.00 0.00 C ATOM 169 CG TYR A 12 30.210 28.516 -0.923 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.912 28.185 -2.089 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.693 29.580 -0.154 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.107 28.803 -2.457 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.902 30.191 -0.507 1.00 0.00 C ATOM 174 CZ TYR A 12 32.640 29.822 -1.640 1.00 0.00 C ATOM 175 OH TYR A 12 33.851 30.390 -1.898 1.00 0.00 O ATOM 0 H TYR A 12 27.613 25.876 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 12 30.174 26.229 0.092 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.288 27.719 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.408 28.447 0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.510 27.416 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.138 29.927 0.705 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.620 28.504 -3.359 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.283 30.982 0.122 1.00 0.00 H new ATOM 0 HH TYR A 12 34.042 31.073 -1.222 1.00 0.00 H new