USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -61:sc= -0.143 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= 0.921 (180deg=0.37) USER MOD Single : A 22 THR OG1 : rot 170:sc= -0.0997 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.349 -5.385 -0.251 1.00 0.55 N ATOM 88 CA VAL A 8 1.756 -6.647 0.362 1.00 0.45 C ATOM 89 C VAL A 8 2.494 -6.385 1.680 1.00 0.31 C ATOM 90 O VAL A 8 2.898 -5.256 1.951 1.00 0.30 O ATOM 91 CB VAL A 8 2.677 -7.449 -0.595 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.817 -8.895 -0.150 1.00 0.82 C ATOM 93 CG2 VAL A 8 2.169 -7.385 -2.029 1.00 0.76 C ATOM 0 HA VAL A 8 0.858 -7.231 0.561 1.00 0.45 H new ATOM 0 HB VAL A 8 3.663 -6.985 -0.557 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.469 -9.427 -0.843 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.247 -8.928 0.851 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.835 -9.369 -0.138 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.834 -7.956 -2.677 1.00 0.76 H new ATOM 0 HG22 VAL A 8 1.165 -7.806 -2.078 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.143 -6.347 -2.360 1.00 0.76 H new ATOM 103 N ALA A 9 2.681 -7.427 2.488 1.00 0.32 N ATOM 104 CA ALA A 9 3.406 -7.307 3.752 1.00 0.34 C ATOM 105 C ALA A 9 4.828 -6.807 3.514 1.00 0.30 C ATOM 106 O ALA A 9 5.391 -6.091 4.344 1.00 0.36 O ATOM 107 CB ALA A 9 3.431 -8.641 4.476 1.00 0.48 C ATOM 0 H ALA A 9 2.339 -8.367 2.289 1.00 0.32 H new ATOM 0 HA ALA A 9 2.886 -6.580 4.376 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.974 -8.535 5.415 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.410 -8.963 4.682 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.927 -9.384 3.852 1.00 0.48 H new ATOM 113 N GLY A 10 5.395 -7.181 2.367 1.00 0.27 N ATOM 114 CA GLY A 10 6.729 -6.730 2.003 1.00 0.28 C ATOM 115 C GLY A 10 6.689 -5.453 1.190 1.00 0.19 C ATOM 116 O GLY A 10 7.595 -5.165 0.413 1.00 0.24 O ATOM 0 H GLY A 10 4.951 -7.791 1.681 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.317 -6.567 2.906 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.233 -7.509 1.431 1.00 0.28 H new ATOM 120 N TYR A 11 5.610 -4.707 1.363 1.00 0.12 N ATOM 121 CA TYR A 11 5.443 -3.410 0.737 1.00 0.14 C ATOM 122 C TYR A 11 4.842 -2.431 1.739 1.00 0.20 C ATOM 123 O TYR A 11 3.630 -2.221 1.783 1.00 0.33 O ATOM 124 CB TYR A 11 4.557 -3.505 -0.509 1.00 0.21 C ATOM 125 CG TYR A 11 5.305 -3.848 -1.776 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.553 -5.167 -2.132 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.751 -2.842 -2.620 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.230 -5.471 -3.298 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.424 -3.137 -3.788 1.00 0.34 C ATOM 130 CZ TYR A 11 6.661 -4.453 -4.123 1.00 0.43 C ATOM 131 OH TYR A 11 7.322 -4.757 -5.291 1.00 0.53 O ATOM 0 H TYR A 11 4.822 -4.988 1.946 1.00 0.12 H new ATOM 0 HA TYR A 11 6.423 -3.051 0.422 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.789 -4.259 -0.338 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.044 -2.554 -0.650 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.213 -5.966 -1.490 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.568 -1.810 -2.359 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.421 -6.501 -3.562 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.763 -2.342 -4.436 1.00 0.34 H new ATOM 0 HH TYR A 11 7.558 -3.929 -5.759 1.00 0.53 H new ATOM 141 N MET A 12 5.706 -1.857 2.558 1.00 0.22 N ATOM 142 CA MET A 12 5.277 -0.936 3.608 1.00 0.32 C ATOM 143 C MET A 12 5.186 0.468 3.027 1.00 0.29 C ATOM 144 O MET A 12 6.206 1.029 2.638 1.00 0.31 O ATOM 145 CB MET A 12 6.280 -0.963 4.769 1.00 0.44 C ATOM 146 CG MET A 12 6.647 -2.367 5.227 1.00 0.53 C ATOM 147 SD MET A 12 7.848 -2.377 6.577 1.00 1.55 S ATOM 148 CE MET A 12 8.231 -4.125 6.686 1.00 2.14 C ATOM 0 H MET A 12 6.714 -2.010 2.519 1.00 0.22 H new ATOM 0 HA MET A 12 4.300 -1.238 3.986 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.187 -0.440 4.466 1.00 0.44 H new ATOM 0 HB3 MET A 12 5.862 -0.413 5.612 1.00 0.44 H new ATOM 0 HG2 MET A 12 5.744 -2.887 5.547 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.053 -2.924 4.383 1.00 0.53 H new ATOM 0 HE1 MET A 12 8.962 -4.289 7.478 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.322 -4.683 6.910 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.643 -4.467 5.736 1.00 2.14 H new ATOM 158 N ARG A 13 3.985 1.042 2.957 1.00 0.32 N ATOM 159 CA ARG A 13 3.801 2.275 2.196 1.00 0.29 C ATOM 160 C ARG A 13 4.658 3.407 2.740 1.00 0.23 C ATOM 161 O ARG A 13 4.941 3.482 3.936 1.00 0.38 O ATOM 162 CB ARG A 13 2.339 2.721 2.130 1.00 0.38 C ATOM 163 CG ARG A 13 1.838 3.469 3.356 1.00 1.17 C ATOM 164 CD ARG A 13 0.600 4.288 3.015 1.00 0.93 C ATOM 165 NE ARG A 13 0.299 5.277 4.046 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.373 6.409 3.823 1.00 1.44 C ATOM 167 NH1 ARG A 13 -0.880 6.667 2.621 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.544 7.277 4.809 1.00 1.90 N ATOM 0 H ARG A 13 3.143 0.682 3.407 1.00 0.32 H new ATOM 0 HA ARG A 13 4.124 2.042 1.181 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.209 3.359 1.256 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.713 1.841 1.979 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.604 2.761 4.151 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.622 4.125 3.734 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.751 4.793 2.061 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.253 3.621 2.892 1.00 0.93 H new ATOM 0 HE ARG A 13 0.622 5.092 4.996 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -0.757 5.998 1.861 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.392 7.534 2.459 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.163 7.079 5.734 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -1.057 8.143 4.643 1.00 1.90 H new ATOM 182 N THR A 14 5.062 4.280 1.842 1.00 0.19 N ATOM 183 CA THR A 14 5.917 5.389 2.180 1.00 0.21 C ATOM 184 C THR A 14 5.138 6.695 2.117 1.00 0.19 C ATOM 185 O THR A 14 4.115 6.781 1.436 1.00 0.17 O ATOM 186 CB THR A 14 7.116 5.462 1.210 1.00 0.34 C ATOM 187 OG1 THR A 14 6.637 5.634 -0.131 1.00 0.40 O ATOM 188 CG2 THR A 14 7.961 4.202 1.284 1.00 0.42 C ATOM 0 H THR A 14 4.804 4.237 0.856 1.00 0.19 H new ATOM 0 HA THR A 14 6.286 5.237 3.194 1.00 0.21 H new ATOM 0 HB THR A 14 7.737 6.310 1.499 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.080 4.867 -0.380 1.00 0.40 H new ATOM 0 HG21 THR A 14 8.797 4.283 0.590 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.342 4.078 2.298 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.351 3.339 1.018 1.00 0.42 H new ATOM 196 N PRO A 15 5.618 7.723 2.829 1.00 0.31 N ATOM 197 CA PRO A 15 5.089 9.092 2.721 1.00 0.40 C ATOM 198 C PRO A 15 5.324 9.684 1.324 1.00 0.39 C ATOM 199 O PRO A 15 4.941 10.821 1.044 1.00 0.52 O ATOM 200 CB PRO A 15 5.876 9.878 3.776 1.00 0.57 C ATOM 201 CG PRO A 15 7.073 9.045 4.084 1.00 0.67 C ATOM 202 CD PRO A 15 6.689 7.617 3.825 1.00 0.41 C ATOM 0 HA PRO A 15 4.011 9.126 2.877 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.167 10.858 3.399 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.275 10.046 4.669 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.918 9.337 3.460 1.00 0.67 H new ATOM 0 HG3 PRO A 15 7.381 9.180 5.121 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.531 7.037 3.448 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.344 7.123 4.734 1.00 0.41 H new ATOM 210 N ASP A 16 5.983 8.904 0.466 1.00 0.33 N ATOM 211 CA ASP A 16 6.133 9.236 -0.947 1.00 0.41 C ATOM 212 C ASP A 16 4.847 8.888 -1.681 1.00 0.35 C ATOM 213 O ASP A 16 4.386 9.625 -2.556 1.00 0.57 O ATOM 214 CB ASP A 16 7.315 8.460 -1.549 1.00 0.50 C ATOM 215 CG ASP A 16 7.285 8.403 -3.065 1.00 1.22 C ATOM 216 OD1 ASP A 16 7.846 9.309 -3.714 1.00 1.45 O ATOM 217 OD2 ASP A 16 6.708 7.442 -3.616 1.00 1.95 O ATOM 0 H ASP A 16 6.427 8.025 0.733 1.00 0.33 H new ATOM 0 HA ASP A 16 6.332 10.303 -1.051 1.00 0.41 H new ATOM 0 HB2 ASP A 16 8.247 8.925 -1.228 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.313 7.444 -1.154 1.00 0.50 H new ATOM 222 N GLY A 17 4.264 7.764 -1.294 1.00 0.21 N ATOM 223 CA GLY A 17 3.025 7.318 -1.886 1.00 0.27 C ATOM 224 C GLY A 17 3.117 5.893 -2.378 1.00 0.27 C ATOM 225 O GLY A 17 2.119 5.173 -2.407 1.00 0.51 O ATOM 0 H GLY A 17 4.634 7.147 -0.571 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.223 7.398 -1.152 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.763 7.973 -2.717 1.00 0.27 H new ATOM 229 N ARG A 18 4.313 5.486 -2.772 1.00 0.24 N ATOM 230 CA ARG A 18 4.542 4.106 -3.177 1.00 0.33 C ATOM 231 C ARG A 18 4.716 3.241 -1.936 1.00 0.33 C ATOM 232 O ARG A 18 4.742 3.755 -0.817 1.00 0.51 O ATOM 233 CB ARG A 18 5.785 4.009 -4.066 1.00 0.47 C ATOM 234 CG ARG A 18 7.089 4.006 -3.285 1.00 0.68 C ATOM 235 CD ARG A 18 8.285 4.240 -4.185 1.00 0.91 C ATOM 236 NE ARG A 18 8.345 5.627 -4.644 1.00 1.56 N ATOM 237 CZ ARG A 18 9.260 6.102 -5.481 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.174 5.293 -6.012 1.00 2.70 N ATOM 239 NH2 ARG A 18 9.265 7.396 -5.781 1.00 3.05 N ATOM 0 H ARG A 18 5.136 6.086 -2.820 1.00 0.24 H new ATOM 0 HA ARG A 18 3.684 3.753 -3.749 1.00 0.33 H new ATOM 0 HB2 ARG A 18 5.726 3.099 -4.662 1.00 0.47 H new ATOM 0 HB3 ARG A 18 5.790 4.847 -4.763 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.055 4.779 -2.518 1.00 0.68 H new ATOM 0 HG3 ARG A 18 7.202 3.052 -2.771 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.200 3.993 -3.647 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.231 3.573 -5.045 1.00 0.91 H new ATOM 0 HE ARG A 18 7.636 6.273 -4.298 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.175 4.300 -5.777 1.00 2.70 H new ATOM 0 HH12 ARG A 18 10.873 5.666 -6.654 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.569 8.018 -5.369 1.00 3.05 H new ATOM 0 HH22 ARG A 18 9.965 7.768 -6.423 1.00 3.05 H new ATOM 253 N CYS A 19 4.851 1.943 -2.117 1.00 0.25 N ATOM 254 CA CYS A 19 5.079 1.067 -0.991 1.00 0.29 C ATOM 255 C CYS A 19 6.525 0.580 -1.008 1.00 0.25 C ATOM 256 O CYS A 19 7.094 0.343 -2.074 1.00 0.26 O ATOM 257 CB CYS A 19 4.080 -0.094 -1.007 1.00 0.39 C ATOM 258 SG CYS A 19 2.351 0.431 -0.739 1.00 0.60 S ATOM 0 H CYS A 19 4.807 1.477 -3.023 1.00 0.25 H new ATOM 0 HA CYS A 19 4.919 1.613 -0.061 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.151 -0.611 -1.964 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.357 -0.812 -0.236 1.00 0.39 H new ATOM 0 HG CYS A 19 1.572 -0.609 -0.770 1.00 0.60 H new ATOM 263 N LYS A 20 7.121 0.451 0.169 1.00 0.24 N ATOM 264 CA LYS A 20 8.523 0.089 0.277 1.00 0.24 C ATOM 265 C LYS A 20 8.690 -1.401 0.044 1.00 0.19 C ATOM 266 O LYS A 20 8.243 -2.223 0.846 1.00 0.16 O ATOM 267 CB LYS A 20 9.077 0.472 1.652 1.00 0.29 C ATOM 268 CG LYS A 20 10.493 -0.026 1.903 1.00 0.35 C ATOM 269 CD LYS A 20 11.478 0.545 0.894 1.00 0.47 C ATOM 270 CE LYS A 20 12.895 0.068 1.166 1.00 0.60 C ATOM 271 NZ LYS A 20 13.020 -1.416 1.114 1.00 1.38 N ATOM 0 H LYS A 20 6.652 0.593 1.064 1.00 0.24 H new ATOM 0 HA LYS A 20 9.082 0.636 -0.482 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.061 1.557 1.751 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.419 0.072 2.423 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.803 0.251 2.911 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.510 -1.115 1.852 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.181 0.250 -0.113 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.447 1.634 0.930 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.570 0.512 0.435 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.211 0.421 2.147 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 13.996 -1.674 0.866 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 12.782 -1.817 2.043 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 12.369 -1.794 0.397 1.00 1.38 H new ATOM 285 N PRO A 21 9.349 -1.751 -1.060 1.00 0.22 N ATOM 286 CA PRO A 21 9.509 -3.135 -1.485 1.00 0.26 C ATOM 287 C PRO A 21 10.615 -3.856 -0.721 1.00 0.33 C ATOM 288 O PRO A 21 11.681 -3.293 -0.466 1.00 0.59 O ATOM 289 CB PRO A 21 9.870 -2.974 -2.960 1.00 0.37 C ATOM 290 CG PRO A 21 10.636 -1.703 -3.020 1.00 0.41 C ATOM 291 CD PRO A 21 10.018 -0.810 -1.981 1.00 0.30 C ATOM 0 HA PRO A 21 8.622 -3.742 -1.305 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.466 -3.814 -3.316 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.978 -2.929 -3.584 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.693 -1.872 -2.813 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.573 -1.254 -4.011 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.772 -0.214 -1.466 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.308 -0.112 -2.425 1.00 0.30 H new ATOM 299 N THR A 22 10.344 -5.087 -0.322 1.00 0.36 N ATOM 300 CA THR A 22 11.350 -5.927 0.301 1.00 0.50 C ATOM 301 C THR A 22 11.994 -6.837 -0.746 1.00 0.86 C ATOM 302 O THR A 22 12.669 -7.818 -0.419 1.00 1.19 O ATOM 303 CB THR A 22 10.731 -6.779 1.432 1.00 0.91 C ATOM 304 OG1 THR A 22 9.643 -7.563 0.924 1.00 1.80 O ATOM 305 CG2 THR A 22 10.227 -5.895 2.563 1.00 0.56 C ATOM 0 H THR A 22 9.430 -5.528 -0.420 1.00 0.36 H new ATOM 0 HA THR A 22 12.114 -5.282 0.735 1.00 0.50 H new ATOM 0 HB THR A 22 11.508 -7.439 1.818 1.00 0.91 H new ATOM 0 HG1 THR A 22 9.364 -8.213 1.602 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.796 -6.518 3.347 1.00 0.56 H new ATOM 0 HG22 THR A 22 11.057 -5.319 2.972 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.466 -5.214 2.181 1.00 0.56 H new