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 161:sc= -0.0808 (180deg=-0.528) USER MOD Single : A 14 THR OG1 : rot 132:sc= 1.23 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.533 -4.694 -0.201 1.00 0.55 N ATOM 88 CA VAL A 8 1.481 -6.058 0.316 1.00 0.45 C ATOM 89 C VAL A 8 2.315 -6.149 1.603 1.00 0.31 C ATOM 90 O VAL A 8 2.959 -5.175 1.985 1.00 0.30 O ATOM 91 CB VAL A 8 2.010 -7.068 -0.737 1.00 0.65 C ATOM 92 CG1 VAL A 8 1.567 -8.491 -0.423 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.564 -6.669 -2.139 1.00 0.76 C ATOM 0 HA VAL A 8 0.444 -6.311 0.536 1.00 0.45 H new ATOM 0 HB VAL A 8 3.099 -7.042 -0.696 1.00 0.65 H new ATOM 0 HG11 VAL A 8 1.957 -9.169 -1.182 1.00 0.82 H new ATOM 0 HG12 VAL A 8 1.949 -8.783 0.555 1.00 0.82 H new ATOM 0 HG13 VAL A 8 0.478 -8.540 -0.417 1.00 0.82 H new ATOM 0 HG21 VAL A 8 1.946 -7.390 -2.861 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.475 -6.652 -2.183 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.952 -5.678 -2.376 1.00 0.76 H new ATOM 103 N ALA A 9 2.299 -7.303 2.265 1.00 0.32 N ATOM 104 CA ALA A 9 3.067 -7.500 3.501 1.00 0.34 C ATOM 105 C ALA A 9 4.540 -7.124 3.320 1.00 0.30 C ATOM 106 O ALA A 9 5.167 -6.569 4.226 1.00 0.36 O ATOM 107 CB ALA A 9 2.949 -8.944 3.969 1.00 0.48 C ATOM 0 H ALA A 9 1.763 -8.119 1.969 1.00 0.32 H new ATOM 0 HA ALA A 9 2.647 -6.839 4.259 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.523 -9.077 4.886 1.00 0.48 H new ATOM 0 HB2 ALA A 9 1.902 -9.181 4.158 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.338 -9.609 3.198 1.00 0.48 H new ATOM 113 N GLY A 10 5.091 -7.427 2.152 1.00 0.27 N ATOM 114 CA GLY A 10 6.472 -7.083 1.862 1.00 0.28 C ATOM 115 C GLY A 10 6.601 -5.736 1.196 1.00 0.19 C ATOM 116 O GLY A 10 7.529 -5.502 0.417 1.00 0.24 O ATOM 0 H GLY A 10 4.604 -7.908 1.395 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.046 -7.084 2.789 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.906 -7.847 1.217 1.00 0.28 H new ATOM 120 N TYR A 11 5.667 -4.854 1.495 1.00 0.12 N ATOM 121 CA TYR A 11 5.676 -3.513 0.952 1.00 0.14 C ATOM 122 C TYR A 11 5.214 -2.514 2.003 1.00 0.20 C ATOM 123 O TYR A 11 4.078 -2.562 2.460 1.00 0.33 O ATOM 124 CB TYR A 11 4.772 -3.424 -0.281 1.00 0.21 C ATOM 125 CG TYR A 11 5.295 -4.150 -1.499 1.00 0.24 C ATOM 126 CD1 TYR A 11 6.137 -3.510 -2.397 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.947 -5.471 -1.755 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.612 -4.158 -3.518 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.421 -6.129 -2.874 1.00 0.48 C ATOM 130 CZ TYR A 11 6.256 -5.469 -3.751 1.00 0.43 C ATOM 131 OH TYR A 11 6.726 -6.119 -4.870 1.00 0.53 O ATOM 0 H TYR A 11 4.884 -5.048 2.119 1.00 0.12 H new ATOM 0 HA TYR A 11 6.697 -3.272 0.656 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.792 -3.828 -0.027 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.628 -2.374 -0.534 1.00 0.21 H new ATOM 0 HD1 TYR A 11 6.426 -2.485 -2.215 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.296 -5.992 -1.068 1.00 0.39 H new ATOM 0 HE1 TYR A 11 7.260 -3.641 -4.210 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.139 -7.155 -3.061 1.00 0.48 H new ATOM 0 HH TYR A 11 6.382 -7.037 -4.884 1.00 0.53 H new ATOM 141 N MET A 12 6.104 -1.618 2.394 1.00 0.22 N ATOM 142 CA MET A 12 5.768 -0.597 3.375 1.00 0.32 C ATOM 143 C MET A 12 5.504 0.730 2.685 1.00 0.29 C ATOM 144 O MET A 12 6.357 1.239 1.967 1.00 0.31 O ATOM 145 CB MET A 12 6.891 -0.445 4.399 1.00 0.44 C ATOM 146 CG MET A 12 7.103 -1.688 5.251 1.00 0.53 C ATOM 147 SD MET A 12 8.444 -1.501 6.442 1.00 1.55 S ATOM 148 CE MET A 12 7.788 -0.201 7.486 1.00 2.14 C ATOM 0 H MET A 12 7.063 -1.576 2.049 1.00 0.22 H new ATOM 0 HA MET A 12 4.863 -0.907 3.898 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.819 -0.208 3.878 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.667 0.399 5.051 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.180 -1.919 5.783 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.317 -2.536 4.601 1.00 0.53 H new ATOM 0 HE1 MET A 12 8.316 -0.199 8.440 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.923 0.763 6.995 1.00 2.14 H new ATOM 0 HE3 MET A 12 6.726 -0.375 7.659 1.00 2.14 H new ATOM 158 N ARG A 13 4.318 1.279 2.895 1.00 0.32 N ATOM 159 CA ARG A 13 3.931 2.525 2.243 1.00 0.29 C ATOM 160 C ARG A 13 4.797 3.675 2.731 1.00 0.23 C ATOM 161 O ARG A 13 4.887 3.924 3.933 1.00 0.38 O ATOM 162 CB ARG A 13 2.470 2.854 2.532 1.00 0.38 C ATOM 163 CG ARG A 13 1.927 3.998 1.691 1.00 1.17 C ATOM 164 CD ARG A 13 0.596 4.504 2.222 1.00 0.93 C ATOM 165 NE ARG A 13 0.753 5.232 3.483 1.00 1.09 N ATOM 166 CZ ARG A 13 0.084 6.344 3.790 1.00 1.44 C ATOM 167 NH1 ARG A 13 -0.810 6.840 2.944 1.00 1.58 N ATOM 168 NH2 ARG A 13 0.286 6.936 4.961 1.00 1.90 N ATOM 0 H ARG A 13 3.606 0.884 3.510 1.00 0.32 H new ATOM 0 HA ARG A 13 4.069 2.393 1.170 1.00 0.29 H new ATOM 0 HB2 ARG A 13 1.864 1.965 2.356 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.365 3.108 3.587 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.648 4.815 1.679 1.00 1.17 H new ATOM 0 HG3 ARG A 13 1.805 3.666 0.660 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.134 5.156 1.481 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.080 3.662 2.371 1.00 0.93 H new ATOM 0 HE ARG A 13 1.414 4.866 4.168 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -0.987 6.371 2.056 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.320 7.691 3.182 1.00 1.58 H new ATOM 0 HH21 ARG A 13 0.952 6.540 5.624 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -0.225 7.787 5.197 1.00 1.90 H new ATOM 182 N THR A 14 5.428 4.370 1.802 1.00 0.19 N ATOM 183 CA THR A 14 6.201 5.547 2.134 1.00 0.21 C ATOM 184 C THR A 14 5.275 6.754 2.214 1.00 0.19 C ATOM 185 O THR A 14 4.138 6.699 1.738 1.00 0.17 O ATOM 186 CB THR A 14 7.310 5.812 1.089 1.00 0.34 C ATOM 187 OG1 THR A 14 6.731 6.187 -0.171 1.00 0.40 O ATOM 188 CG2 THR A 14 8.184 4.579 0.896 1.00 0.42 C ATOM 0 H THR A 14 5.418 4.136 0.809 1.00 0.19 H new ATOM 0 HA THR A 14 6.681 5.377 3.098 1.00 0.21 H new ATOM 0 HB THR A 14 7.930 6.628 1.461 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.187 6.983 -0.517 1.00 0.40 H new ATOM 0 HG21 THR A 14 8.956 4.792 0.156 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.653 4.314 1.843 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.569 3.748 0.550 1.00 0.42 H new ATOM 196 N PRO A 15 5.733 7.848 2.839 1.00 0.31 N ATOM 197 CA PRO A 15 4.998 9.117 2.879 1.00 0.40 C ATOM 198 C PRO A 15 4.589 9.619 1.487 1.00 0.39 C ATOM 199 O PRO A 15 3.752 10.513 1.367 1.00 0.52 O ATOM 200 CB PRO A 15 5.984 10.098 3.535 1.00 0.57 C ATOM 201 CG PRO A 15 7.295 9.380 3.611 1.00 0.67 C ATOM 202 CD PRO A 15 6.976 7.914 3.611 1.00 0.41 C ATOM 0 HA PRO A 15 4.059 9.010 3.423 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.074 11.012 2.948 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.641 10.390 4.528 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.929 9.639 2.763 1.00 0.67 H new ATOM 0 HG3 PRO A 15 7.839 9.659 4.513 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.770 7.328 3.148 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.844 7.530 4.622 1.00 0.41 H new ATOM 210 N ASP A 16 5.184 9.048 0.442 1.00 0.33 N ATOM 211 CA ASP A 16 4.825 9.390 -0.934 1.00 0.41 C ATOM 212 C ASP A 16 3.559 8.650 -1.340 1.00 0.35 C ATOM 213 O ASP A 16 2.672 9.207 -1.989 1.00 0.57 O ATOM 214 CB ASP A 16 5.939 8.994 -1.913 1.00 0.50 C ATOM 215 CG ASP A 16 7.326 9.357 -1.433 1.00 1.22 C ATOM 216 OD1 ASP A 16 7.694 10.549 -1.501 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.060 8.437 -1.007 1.00 1.95 O ATOM 0 H ASP A 16 5.919 8.345 0.521 1.00 0.33 H new ATOM 0 HA ASP A 16 4.672 10.468 -0.974 1.00 0.41 H new ATOM 0 HB2 ASP A 16 5.894 7.919 -2.086 1.00 0.50 H new ATOM 0 HB3 ASP A 16 5.757 9.479 -2.872 1.00 0.50 H new ATOM 222 N GLY A 17 3.486 7.392 -0.936 1.00 0.21 N ATOM 223 CA GLY A 17 2.420 6.517 -1.379 1.00 0.27 C ATOM 224 C GLY A 17 2.971 5.297 -2.085 1.00 0.27 C ATOM 225 O GLY A 17 2.230 4.371 -2.417 1.00 0.51 O ATOM 0 H GLY A 17 4.155 6.956 -0.301 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.822 6.206 -0.523 1.00 0.27 H new ATOM 0 HA3 GLY A 17 1.756 7.060 -2.051 1.00 0.27 H new ATOM 229 N ARG A 18 4.282 5.299 -2.300 1.00 0.24 N ATOM 230 CA ARG A 18 4.960 4.182 -2.939 1.00 0.33 C ATOM 231 C ARG A 18 5.181 3.064 -1.926 1.00 0.33 C ATOM 232 O ARG A 18 5.255 3.315 -0.726 1.00 0.51 O ATOM 233 CB ARG A 18 6.306 4.636 -3.527 1.00 0.47 C ATOM 234 CG ARG A 18 7.128 3.497 -4.108 1.00 0.68 C ATOM 235 CD ARG A 18 8.454 3.973 -4.667 1.00 0.91 C ATOM 236 NE ARG A 18 8.305 4.666 -5.946 1.00 1.56 N ATOM 237 CZ ARG A 18 8.845 5.854 -6.220 1.00 2.33 C ATOM 238 NH1 ARG A 18 9.474 6.546 -5.274 1.00 2.70 N ATOM 239 NH2 ARG A 18 8.746 6.361 -7.443 1.00 3.05 N ATOM 0 H ARG A 18 4.898 6.069 -2.038 1.00 0.24 H new ATOM 0 HA ARG A 18 4.336 3.810 -3.751 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.122 5.375 -4.306 1.00 0.47 H new ATOM 0 HB3 ARG A 18 6.885 5.131 -2.748 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.309 2.751 -3.334 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.558 3.006 -4.897 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.929 4.641 -3.948 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.118 3.119 -4.795 1.00 0.91 H new ATOM 0 HE ARG A 18 7.753 4.212 -6.674 1.00 1.56 H new ATOM 0 HH11 ARG A 18 9.547 6.169 -4.329 1.00 2.70 H new ATOM 0 HH12 ARG A 18 9.884 7.454 -5.494 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.257 5.842 -8.172 1.00 3.05 H new ATOM 0 HH22 ARG A 18 9.159 7.270 -7.653 1.00 3.05 H new ATOM 253 N CYS A 19 5.291 1.839 -2.408 1.00 0.25 N ATOM 254 CA CYS A 19 5.482 0.704 -1.537 1.00 0.29 C ATOM 255 C CYS A 19 6.961 0.340 -1.458 1.00 0.25 C ATOM 256 O CYS A 19 7.634 0.228 -2.482 1.00 0.26 O ATOM 257 CB CYS A 19 4.663 -0.486 -2.048 1.00 0.39 C ATOM 258 SG CYS A 19 2.862 -0.202 -2.096 1.00 0.60 S ATOM 0 H CYS A 19 5.251 1.609 -3.401 1.00 0.25 H new ATOM 0 HA CYS A 19 5.139 0.963 -0.535 1.00 0.29 H new ATOM 0 HB2 CYS A 19 5.004 -0.741 -3.051 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.865 -1.349 -1.413 1.00 0.39 H new ATOM 0 HG CYS A 19 2.267 -1.267 -2.544 1.00 0.60 H new ATOM 263 N LYS A 20 7.456 0.174 -0.237 1.00 0.24 N ATOM 264 CA LYS A 20 8.829 -0.256 0.000 1.00 0.24 C ATOM 265 C LYS A 20 8.929 -1.748 -0.250 1.00 0.19 C ATOM 266 O LYS A 20 8.404 -2.555 0.520 1.00 0.16 O ATOM 267 CB LYS A 20 9.269 0.069 1.439 1.00 0.29 C ATOM 268 CG LYS A 20 10.529 -0.665 1.898 1.00 0.35 C ATOM 269 CD LYS A 20 11.754 -0.296 1.068 1.00 0.47 C ATOM 270 CE LYS A 20 12.976 -1.087 1.512 1.00 0.60 C ATOM 271 NZ LYS A 20 14.187 -0.748 0.721 1.00 1.38 N ATOM 0 H LYS A 20 6.918 0.333 0.615 1.00 0.24 H new ATOM 0 HA LYS A 20 9.490 0.280 -0.681 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.440 1.143 1.520 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.453 -0.176 2.119 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.720 -0.432 2.946 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.362 -1.740 1.836 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.555 -0.490 0.014 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.954 0.771 1.163 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.168 -0.892 2.567 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.770 -2.153 1.417 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.992 -1.312 1.060 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 14.016 -0.958 -0.283 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.402 0.264 0.831 1.00 1.38 H new ATOM 285 N PRO A 21 9.605 -2.127 -1.334 1.00 0.22 N ATOM 286 CA PRO A 21 9.634 -3.501 -1.795 1.00 0.26 C ATOM 287 C PRO A 21 10.689 -4.345 -1.080 1.00 0.33 C ATOM 288 O PRO A 21 11.817 -4.499 -1.554 1.00 0.59 O ATOM 289 CB PRO A 21 9.951 -3.328 -3.276 1.00 0.37 C ATOM 290 CG PRO A 21 10.861 -2.149 -3.315 1.00 0.41 C ATOM 291 CD PRO A 21 10.409 -1.237 -2.203 1.00 0.30 C ATOM 0 HA PRO A 21 8.706 -4.039 -1.599 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.431 -4.216 -3.688 1.00 0.37 H new ATOM 0 HB3 PRO A 21 9.047 -3.154 -3.860 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.898 -2.452 -3.173 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.805 -1.645 -4.280 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.255 -0.808 -1.666 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.817 -0.404 -2.582 1.00 0.30 H new ATOM 299 N THR A 22 10.318 -4.867 0.080 1.00 0.36 N ATOM 300 CA THR A 22 11.207 -5.723 0.848 1.00 0.50 C ATOM 301 C THR A 22 10.938 -7.184 0.502 1.00 0.86 C ATOM 302 O THR A 22 11.780 -8.052 0.733 1.00 1.19 O ATOM 303 CB THR A 22 11.050 -5.494 2.376 1.00 0.91 C ATOM 304 OG1 THR A 22 12.042 -6.236 3.099 1.00 1.80 O ATOM 305 CG2 THR A 22 9.668 -5.897 2.870 1.00 0.56 C ATOM 0 H THR A 22 9.406 -4.712 0.510 1.00 0.36 H new ATOM 0 HA THR A 22 12.233 -5.467 0.584 1.00 0.50 H new ATOM 0 HB THR A 22 11.182 -4.427 2.554 1.00 0.91 H new ATOM 0 HG1 THR A 22 11.931 -6.080 4.060 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.600 -5.721 3.944 1.00 0.56 H new ATOM 0 HG22 THR A 22 8.911 -5.304 2.356 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.502 -6.955 2.664 1.00 0.56 H new