USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 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 -165:sc= -0.0206 (180deg=-0.304) USER MOD Single : A 14 THR OG1 : rot 138:sc= 1.03 USER MOD Single : A 19 CYS SG : rot 0:sc= -0.929 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.047 (180deg=-0.26) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.481 -5.345 -0.115 1.00 0.55 N ATOM 88 CA VAL A 8 1.455 -6.438 0.857 1.00 0.45 C ATOM 89 C VAL A 8 2.244 -6.054 2.113 1.00 0.31 C ATOM 90 O VAL A 8 2.657 -4.905 2.263 1.00 0.30 O ATOM 91 CB VAL A 8 2.044 -7.735 0.236 1.00 0.65 C ATOM 92 CG1 VAL A 8 1.454 -8.984 0.883 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.815 -7.764 -1.269 1.00 0.76 C ATOM 0 HA VAL A 8 0.418 -6.624 1.135 1.00 0.45 H new ATOM 0 HB VAL A 8 3.117 -7.731 0.429 1.00 0.65 H new ATOM 0 HG11 VAL A 8 1.889 -9.872 0.424 1.00 0.82 H new ATOM 0 HG12 VAL A 8 1.677 -8.981 1.950 1.00 0.82 H new ATOM 0 HG13 VAL A 8 0.374 -8.993 0.738 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.235 -8.680 -1.683 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.745 -7.730 -1.475 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.301 -6.903 -1.728 1.00 0.76 H new ATOM 103 N ALA A 9 2.457 -7.013 3.012 1.00 0.32 N ATOM 104 CA ALA A 9 3.214 -6.768 4.240 1.00 0.34 C ATOM 105 C ALA A 9 4.664 -6.410 3.927 1.00 0.30 C ATOM 106 O ALA A 9 5.299 -5.658 4.668 1.00 0.36 O ATOM 107 CB ALA A 9 3.149 -7.981 5.155 1.00 0.48 C ATOM 0 H ALA A 9 2.116 -7.969 2.914 1.00 0.32 H new ATOM 0 HA ALA A 9 2.761 -5.920 4.754 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.717 -7.782 6.064 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.110 -8.186 5.414 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.573 -8.845 4.644 1.00 0.48 H new ATOM 113 N GLY A 10 5.179 -6.944 2.825 1.00 0.27 N ATOM 114 CA GLY A 10 6.528 -6.618 2.393 1.00 0.28 C ATOM 115 C GLY A 10 6.545 -5.424 1.467 1.00 0.19 C ATOM 116 O GLY A 10 7.479 -5.238 0.690 1.00 0.24 O ATOM 0 H GLY A 10 4.685 -7.600 2.220 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.149 -6.412 3.264 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.966 -7.478 1.886 1.00 0.28 H new ATOM 120 N TYR A 11 5.494 -4.632 1.544 1.00 0.12 N ATOM 121 CA TYR A 11 5.414 -3.385 0.815 1.00 0.14 C ATOM 122 C TYR A 11 5.103 -2.254 1.773 1.00 0.20 C ATOM 123 O TYR A 11 3.943 -1.888 1.966 1.00 0.33 O ATOM 124 CB TYR A 11 4.350 -3.455 -0.278 1.00 0.21 C ATOM 125 CG TYR A 11 4.851 -3.991 -1.600 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.405 -3.152 -2.555 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.765 -5.344 -1.885 1.00 0.39 C ATOM 128 CE1 TYR A 11 5.861 -3.649 -3.761 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.216 -5.853 -3.083 1.00 0.48 C ATOM 130 CZ TYR A 11 5.781 -4.953 -4.037 1.00 0.43 C ATOM 131 OH TYR A 11 6.221 -5.503 -5.222 1.00 0.53 O ATOM 0 H TYR A 11 4.673 -4.836 2.114 1.00 0.12 H new ATOM 0 HA TYR A 11 6.376 -3.202 0.337 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.530 -4.084 0.069 1.00 0.21 H new ATOM 0 HB3 TYR A 11 3.941 -2.457 -0.435 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.481 -2.094 -2.353 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.336 -6.013 -1.154 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.287 -2.975 -4.489 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.144 -6.909 -3.296 1.00 0.48 H new ATOM 0 HH TYR A 11 6.067 -6.471 -5.211 1.00 0.53 H new ATOM 141 N MET A 12 6.141 -1.723 2.394 1.00 0.22 N ATOM 142 CA MET A 12 5.984 -0.663 3.378 1.00 0.32 C ATOM 143 C MET A 12 5.835 0.680 2.680 1.00 0.29 C ATOM 144 O MET A 12 6.819 1.284 2.259 1.00 0.31 O ATOM 145 CB MET A 12 7.178 -0.642 4.341 1.00 0.44 C ATOM 146 CG MET A 12 7.243 -1.863 5.253 1.00 0.53 C ATOM 147 SD MET A 12 8.725 -1.911 6.286 1.00 1.55 S ATOM 148 CE MET A 12 9.986 -2.227 5.061 1.00 2.14 C ATOM 0 H MET A 12 7.107 -2.009 2.234 1.00 0.22 H new ATOM 0 HA MET A 12 5.082 -0.855 3.959 1.00 0.32 H new ATOM 0 HB2 MET A 12 8.100 -0.580 3.763 1.00 0.44 H new ATOM 0 HB3 MET A 12 7.125 0.258 4.954 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.362 -1.875 5.894 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.205 -2.765 4.643 1.00 0.53 H new ATOM 0 HE1 MET A 12 10.903 -2.546 5.557 1.00 2.14 H new ATOM 0 HE2 MET A 12 9.648 -3.012 4.384 1.00 2.14 H new ATOM 0 HE3 MET A 12 10.178 -1.317 4.493 1.00 2.14 H new ATOM 158 N ARG A 13 4.594 1.115 2.518 1.00 0.32 N ATOM 159 CA ARG A 13 4.310 2.374 1.845 1.00 0.29 C ATOM 160 C ARG A 13 4.936 3.542 2.587 1.00 0.23 C ATOM 161 O ARG A 13 4.777 3.677 3.802 1.00 0.38 O ATOM 162 CB ARG A 13 2.806 2.615 1.733 1.00 0.38 C ATOM 163 CG ARG A 13 2.456 3.946 1.083 1.00 1.17 C ATOM 164 CD ARG A 13 1.027 4.356 1.381 1.00 0.93 C ATOM 165 NE ARG A 13 0.777 4.428 2.824 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.007 5.332 3.404 1.00 1.44 C ATOM 167 NH1 ARG A 13 -0.503 6.340 2.695 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.257 5.250 4.705 1.00 1.90 N ATOM 0 H ARG A 13 3.767 0.614 2.844 1.00 0.32 H new ATOM 0 HA ARG A 13 4.740 2.304 0.846 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.358 1.807 1.155 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.364 2.577 2.729 1.00 0.38 H new ATOM 0 HG2 ARG A 13 3.138 4.717 1.442 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.596 3.873 0.005 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.824 5.326 0.927 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.340 3.641 0.927 1.00 0.93 H new ATOM 0 HE ARG A 13 1.234 3.740 3.422 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -0.283 6.422 1.702 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.104 7.032 3.143 1.00 1.58 H new ATOM 0 HH21 ARG A 13 0.152 4.495 5.256 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -0.858 5.942 5.153 1.00 1.90 H new ATOM 182 N THR A 14 5.644 4.377 1.854 1.00 0.19 N ATOM 183 CA THR A 14 6.165 5.602 2.411 1.00 0.21 C ATOM 184 C THR A 14 5.096 6.682 2.315 1.00 0.19 C ATOM 185 O THR A 14 4.171 6.566 1.508 1.00 0.17 O ATOM 186 CB THR A 14 7.436 6.070 1.670 1.00 0.34 C ATOM 187 OG1 THR A 14 7.108 6.495 0.338 1.00 0.40 O ATOM 188 CG2 THR A 14 8.460 4.950 1.606 1.00 0.42 C ATOM 0 H THR A 14 5.870 4.227 0.871 1.00 0.19 H new ATOM 0 HA THR A 14 6.434 5.419 3.451 1.00 0.21 H new ATOM 0 HB THR A 14 7.861 6.909 2.221 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.605 7.312 0.124 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.349 5.299 1.080 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.732 4.648 2.617 1.00 0.42 H new ATOM 0 HG23 THR A 14 8.035 4.098 1.075 1.00 0.42 H new ATOM 196 N PRO A 15 5.185 7.731 3.142 1.00 0.31 N ATOM 197 CA PRO A 15 4.263 8.876 3.092 1.00 0.40 C ATOM 198 C PRO A 15 4.184 9.533 1.709 1.00 0.39 C ATOM 199 O PRO A 15 3.342 10.403 1.477 1.00 0.52 O ATOM 200 CB PRO A 15 4.842 9.860 4.121 1.00 0.57 C ATOM 201 CG PRO A 15 6.206 9.348 4.443 1.00 0.67 C ATOM 202 CD PRO A 15 6.152 7.865 4.233 1.00 0.41 C ATOM 0 HA PRO A 15 3.241 8.564 3.305 1.00 0.40 H new ATOM 0 HB2 PRO A 15 4.889 10.870 3.714 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.219 9.904 5.014 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.957 9.806 3.799 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.480 9.587 5.471 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.127 7.458 3.963 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.825 7.340 5.131 1.00 0.41 H new ATOM 210 N ASP A 16 5.050 9.113 0.794 1.00 0.33 N ATOM 211 CA ASP A 16 5.011 9.600 -0.578 1.00 0.41 C ATOM 212 C ASP A 16 3.906 8.882 -1.340 1.00 0.35 C ATOM 213 O ASP A 16 3.249 9.461 -2.197 1.00 0.57 O ATOM 214 CB ASP A 16 6.343 9.351 -1.295 1.00 0.50 C ATOM 215 CG ASP A 16 7.555 9.764 -0.489 1.00 1.22 C ATOM 216 OD1 ASP A 16 7.633 10.952 -0.107 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.433 8.915 -0.232 1.00 1.95 O ATOM 0 H ASP A 16 5.789 8.435 0.979 1.00 0.33 H new ATOM 0 HA ASP A 16 4.823 10.673 -0.549 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.423 8.291 -1.537 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.344 9.894 -2.240 1.00 0.50 H new ATOM 222 N GLY A 17 3.706 7.613 -1.000 1.00 0.21 N ATOM 223 CA GLY A 17 2.707 6.802 -1.667 1.00 0.27 C ATOM 224 C GLY A 17 3.311 5.608 -2.367 1.00 0.27 C ATOM 225 O GLY A 17 2.597 4.735 -2.850 1.00 0.51 O ATOM 0 H GLY A 17 4.224 7.129 -0.267 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.974 6.460 -0.937 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.172 7.414 -2.393 1.00 0.27 H new ATOM 229 N ARG A 18 4.631 5.569 -2.415 1.00 0.24 N ATOM 230 CA ARG A 18 5.338 4.436 -2.997 1.00 0.33 C ATOM 231 C ARG A 18 5.616 3.411 -1.910 1.00 0.33 C ATOM 232 O ARG A 18 6.029 3.771 -0.811 1.00 0.51 O ATOM 233 CB ARG A 18 6.646 4.897 -3.655 1.00 0.47 C ATOM 234 CG ARG A 18 7.493 3.772 -4.240 1.00 0.68 C ATOM 235 CD ARG A 18 6.738 2.980 -5.301 1.00 0.91 C ATOM 236 NE ARG A 18 6.245 3.830 -6.391 1.00 1.56 N ATOM 237 CZ ARG A 18 5.569 3.371 -7.447 1.00 2.33 C ATOM 238 NH1 ARG A 18 5.389 2.067 -7.610 1.00 2.70 N ATOM 239 NH2 ARG A 18 5.084 4.220 -8.347 1.00 3.05 N ATOM 0 H ARG A 18 5.237 6.308 -2.059 1.00 0.24 H new ATOM 0 HA ARG A 18 4.719 3.981 -3.770 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.408 5.605 -4.449 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.240 5.434 -2.915 1.00 0.47 H new ATOM 0 HG2 ARG A 18 8.400 4.191 -4.677 1.00 0.68 H new ATOM 0 HG3 ARG A 18 7.805 3.100 -3.440 1.00 0.68 H new ATOM 0 HD2 ARG A 18 7.393 2.212 -5.711 1.00 0.91 H new ATOM 0 HD3 ARG A 18 5.897 2.466 -4.836 1.00 0.91 H new ATOM 0 HE ARG A 18 6.430 4.832 -6.339 1.00 1.56 H new ATOM 0 HH11 ARG A 18 5.768 1.411 -6.927 1.00 2.70 H new ATOM 0 HH12 ARG A 18 4.872 1.721 -8.418 1.00 2.70 H new ATOM 0 HH21 ARG A 18 5.228 5.223 -8.231 1.00 3.05 H new ATOM 0 HH22 ARG A 18 4.568 3.868 -9.153 1.00 3.05 H new ATOM 253 N CYS A 19 5.382 2.143 -2.203 1.00 0.25 N ATOM 254 CA CYS A 19 5.568 1.111 -1.207 1.00 0.29 C ATOM 255 C CYS A 19 6.972 0.540 -1.307 1.00 0.25 C ATOM 256 O CYS A 19 7.489 0.343 -2.405 1.00 0.26 O ATOM 257 CB CYS A 19 4.523 0.006 -1.380 1.00 0.39 C ATOM 258 SG CYS A 19 2.811 0.590 -1.168 1.00 0.60 S ATOM 0 H CYS A 19 5.066 1.809 -3.114 1.00 0.25 H new ATOM 0 HA CYS A 19 5.439 1.549 -0.217 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.629 -0.432 -2.372 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.721 -0.787 -0.659 1.00 0.39 H new ATOM 0 HG CYS A 19 2.816 1.863 -0.903 1.00 0.60 H new ATOM 263 N LYS A 20 7.586 0.305 -0.158 1.00 0.24 N ATOM 264 CA LYS A 20 8.924 -0.253 -0.093 1.00 0.24 C ATOM 265 C LYS A 20 8.864 -1.756 -0.317 1.00 0.19 C ATOM 266 O LYS A 20 8.399 -2.503 0.548 1.00 0.16 O ATOM 267 CB LYS A 20 9.556 0.062 1.266 1.00 0.29 C ATOM 268 CG LYS A 20 10.957 -0.499 1.439 1.00 0.35 C ATOM 269 CD LYS A 20 11.944 0.146 0.478 1.00 0.47 C ATOM 270 CE LYS A 20 13.352 -0.389 0.675 1.00 0.60 C ATOM 271 NZ LYS A 20 13.865 -0.137 2.047 1.00 1.38 N ATOM 0 H LYS A 20 7.170 0.496 0.754 1.00 0.24 H new ATOM 0 HA LYS A 20 9.540 0.194 -0.873 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.590 1.143 1.398 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.916 -0.336 2.054 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.289 -0.338 2.464 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.940 -1.576 1.275 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.625 -0.037 -0.548 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.941 1.226 0.624 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.362 -1.461 0.477 1.00 0.60 H new ATOM 0 HE3 LYS A 20 14.019 0.075 -0.051 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.889 -0.315 2.073 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.679 0.851 2.311 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 13.387 -0.771 2.718 1.00 1.38 H new ATOM 285 N PRO A 21 9.325 -2.208 -1.484 1.00 0.22 N ATOM 286 CA PRO A 21 9.220 -3.597 -1.887 1.00 0.26 C ATOM 287 C PRO A 21 10.378 -4.450 -1.382 1.00 0.33 C ATOM 288 O PRO A 21 11.507 -4.343 -1.865 1.00 0.59 O ATOM 289 CB PRO A 21 9.223 -3.487 -3.408 1.00 0.37 C ATOM 290 CG PRO A 21 10.079 -2.300 -3.707 1.00 0.41 C ATOM 291 CD PRO A 21 10.005 -1.392 -2.508 1.00 0.30 C ATOM 0 HA PRO A 21 8.340 -4.093 -1.477 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.625 -4.390 -3.868 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.213 -3.354 -3.796 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.108 -2.605 -3.897 1.00 0.41 H new ATOM 0 HG3 PRO A 21 9.728 -1.787 -4.602 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.997 -1.084 -2.179 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.446 -0.483 -2.730 1.00 0.30 H new ATOM 299 N THR A 22 10.101 -5.275 -0.392 1.00 0.36 N ATOM 300 CA THR A 22 11.097 -6.189 0.122 1.00 0.50 C ATOM 301 C THR A 22 10.664 -7.636 -0.116 1.00 0.86 C ATOM 302 O THR A 22 9.810 -8.180 0.588 1.00 1.19 O ATOM 303 CB THR A 22 11.398 -5.931 1.622 1.00 0.91 C ATOM 304 OG1 THR A 22 12.346 -6.889 2.109 1.00 1.80 O ATOM 305 CG2 THR A 22 10.134 -5.970 2.475 1.00 0.56 C ATOM 0 H THR A 22 9.194 -5.330 0.071 1.00 0.36 H new ATOM 0 HA THR A 22 12.025 -6.012 -0.422 1.00 0.50 H new ATOM 0 HB THR A 22 11.819 -4.929 1.701 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.529 -6.715 3.056 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.393 -5.784 3.517 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.439 -5.203 2.131 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.665 -6.950 2.387 1.00 0.56 H new