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 -164:sc= -0.0927 (180deg=-0.489) USER MOD Single : A 14 THR OG1 : rot 142:sc= 1.25 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.17 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -19:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.412 -5.221 0.023 1.00 0.55 N ATOM 88 CA VAL A 8 1.729 -6.413 0.806 1.00 0.45 C ATOM 89 C VAL A 8 2.502 -6.049 2.080 1.00 0.31 C ATOM 90 O VAL A 8 2.956 -4.913 2.231 1.00 0.30 O ATOM 91 CB VAL A 8 2.575 -7.397 -0.042 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.530 -8.803 0.532 1.00 0.82 C ATOM 93 CG2 VAL A 8 2.105 -7.393 -1.488 1.00 0.76 C ATOM 0 HA VAL A 8 0.789 -6.885 1.091 1.00 0.45 H new ATOM 0 HB VAL A 8 3.611 -7.060 -0.011 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.133 -9.468 -0.086 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.925 -8.794 1.548 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.499 -9.157 0.547 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.710 -8.089 -2.069 1.00 0.76 H new ATOM 0 HG22 VAL A 8 1.059 -7.697 -1.531 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.209 -6.390 -1.902 1.00 0.76 H new ATOM 103 N ALA A 9 2.647 -7.005 2.992 1.00 0.32 N ATOM 104 CA ALA A 9 3.468 -6.812 4.187 1.00 0.34 C ATOM 105 C ALA A 9 4.904 -6.431 3.805 1.00 0.30 C ATOM 106 O ALA A 9 5.544 -5.620 4.476 1.00 0.36 O ATOM 107 CB ALA A 9 3.464 -8.070 5.039 1.00 0.48 C ATOM 0 H ALA A 9 2.207 -7.923 2.928 1.00 0.32 H new ATOM 0 HA ALA A 9 3.040 -5.995 4.768 1.00 0.34 H new ATOM 0 HB1 ALA A 9 4.079 -7.911 5.925 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.443 -8.300 5.343 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.867 -8.902 4.461 1.00 0.48 H new ATOM 113 N GLY A 10 5.401 -7.031 2.730 1.00 0.27 N ATOM 114 CA GLY A 10 6.726 -6.702 2.230 1.00 0.28 C ATOM 115 C GLY A 10 6.694 -5.533 1.269 1.00 0.19 C ATOM 116 O GLY A 10 7.638 -5.304 0.514 1.00 0.24 O ATOM 0 H GLY A 10 4.908 -7.744 2.192 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.381 -6.465 3.068 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.151 -7.572 1.729 1.00 0.28 H new ATOM 120 N TYR A 11 5.588 -4.809 1.291 1.00 0.12 N ATOM 121 CA TYR A 11 5.423 -3.595 0.508 1.00 0.14 C ATOM 122 C TYR A 11 4.890 -2.485 1.400 1.00 0.20 C ATOM 123 O TYR A 11 3.690 -2.230 1.439 1.00 0.33 O ATOM 124 CB TYR A 11 4.468 -3.820 -0.668 1.00 0.21 C ATOM 125 CG TYR A 11 5.145 -4.201 -1.965 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.393 -5.530 -2.284 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.541 -3.225 -2.866 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.002 -5.870 -3.478 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.145 -3.556 -4.059 1.00 0.34 C ATOM 130 CZ TYR A 11 6.383 -4.877 -4.357 1.00 0.43 C ATOM 131 OH TYR A 11 6.986 -5.211 -5.547 1.00 0.53 O ATOM 0 H TYR A 11 4.773 -5.048 1.856 1.00 0.12 H new ATOM 0 HA TYR A 11 6.395 -3.311 0.105 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.760 -4.604 -0.399 1.00 0.21 H new ATOM 0 HB3 TYR A 11 3.890 -2.910 -0.829 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.107 -6.307 -1.591 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.373 -2.185 -2.628 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.179 -6.907 -3.721 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.430 -2.782 -4.756 1.00 0.34 H new ATOM 0 HH TYR A 11 7.190 -4.395 -6.051 1.00 0.53 H new ATOM 141 N MET A 12 5.782 -1.841 2.130 1.00 0.22 N ATOM 142 CA MET A 12 5.379 -0.807 3.074 1.00 0.32 C ATOM 143 C MET A 12 5.352 0.549 2.396 1.00 0.29 C ATOM 144 O MET A 12 6.401 1.108 2.073 1.00 0.31 O ATOM 145 CB MET A 12 6.324 -0.775 4.277 1.00 0.44 C ATOM 146 CG MET A 12 6.239 -2.013 5.154 1.00 0.53 C ATOM 147 SD MET A 12 4.579 -2.292 5.808 1.00 1.55 S ATOM 148 CE MET A 12 4.324 -0.793 6.759 1.00 2.14 C ATOM 0 H MET A 12 6.787 -2.012 2.090 1.00 0.22 H new ATOM 0 HA MET A 12 4.375 -1.042 3.428 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.348 -0.663 3.921 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.099 0.104 4.881 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.549 -2.884 4.577 1.00 0.53 H new ATOM 0 HG3 MET A 12 6.940 -1.915 5.983 1.00 0.53 H new ATOM 0 HE1 MET A 12 3.486 -0.933 7.441 1.00 2.14 H new ATOM 0 HE2 MET A 12 5.224 -0.568 7.331 1.00 2.14 H new ATOM 0 HE3 MET A 12 4.107 0.034 6.083 1.00 2.14 H new ATOM 158 N ARG A 13 4.151 1.061 2.161 1.00 0.32 N ATOM 159 CA ARG A 13 3.987 2.366 1.535 1.00 0.29 C ATOM 160 C ARG A 13 4.547 3.469 2.417 1.00 0.23 C ATOM 161 O ARG A 13 4.217 3.567 3.600 1.00 0.38 O ATOM 162 CB ARG A 13 2.517 2.673 1.229 1.00 0.38 C ATOM 163 CG ARG A 13 1.553 2.220 2.309 1.00 1.17 C ATOM 164 CD ARG A 13 0.325 3.114 2.368 1.00 0.93 C ATOM 165 NE ARG A 13 0.545 4.269 3.233 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.133 5.416 3.152 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.036 5.603 2.201 1.00 1.58 N ATOM 168 NH2 ARG A 13 0.106 6.381 4.027 1.00 1.90 N ATOM 0 H ARG A 13 3.276 0.592 2.395 1.00 0.32 H new ATOM 0 HA ARG A 13 4.540 2.331 0.597 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.404 3.747 1.083 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.245 2.193 0.289 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.247 1.191 2.117 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.057 2.228 3.275 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.072 3.453 1.364 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.526 2.541 2.734 1.00 0.93 H new ATOM 0 HE ARG A 13 1.267 4.194 3.949 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.220 4.866 1.520 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.548 6.484 2.150 1.00 1.58 H new ATOM 0 HH21 ARG A 13 0.805 6.245 4.757 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -0.409 7.260 3.970 1.00 1.90 H new ATOM 182 N THR A 14 5.397 4.287 1.833 1.00 0.19 N ATOM 183 CA THR A 14 5.941 5.442 2.513 1.00 0.21 C ATOM 184 C THR A 14 4.961 6.608 2.408 1.00 0.19 C ATOM 185 O THR A 14 4.006 6.549 1.627 1.00 0.17 O ATOM 186 CB THR A 14 7.293 5.855 1.894 1.00 0.34 C ATOM 187 OG1 THR A 14 7.105 6.305 0.548 1.00 0.40 O ATOM 188 CG2 THR A 14 8.267 4.690 1.907 1.00 0.42 C ATOM 0 H THR A 14 5.729 4.170 0.876 1.00 0.19 H new ATOM 0 HA THR A 14 6.099 5.183 3.560 1.00 0.21 H new ATOM 0 HB THR A 14 7.706 6.667 2.492 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.698 7.065 0.371 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.214 5.002 1.466 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.434 4.367 2.935 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.853 3.863 1.330 1.00 0.42 H new ATOM 196 N PRO A 15 5.169 7.679 3.192 1.00 0.31 N ATOM 197 CA PRO A 15 4.358 8.904 3.104 1.00 0.40 C ATOM 198 C PRO A 15 4.408 9.547 1.713 1.00 0.39 C ATOM 199 O PRO A 15 3.649 10.476 1.417 1.00 0.52 O ATOM 200 CB PRO A 15 4.979 9.838 4.151 1.00 0.57 C ATOM 201 CG PRO A 15 6.309 9.242 4.478 1.00 0.67 C ATOM 202 CD PRO A 15 6.171 7.765 4.260 1.00 0.41 C ATOM 0 HA PRO A 15 3.303 8.695 3.280 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.088 10.849 3.759 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.350 9.906 5.039 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.089 9.658 3.841 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.590 9.459 5.509 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.117 7.311 3.963 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.842 7.253 5.164 1.00 0.41 H new ATOM 210 N ASP A 16 5.305 9.050 0.869 1.00 0.33 N ATOM 211 CA ASP A 16 5.420 9.521 -0.506 1.00 0.41 C ATOM 212 C ASP A 16 4.340 8.870 -1.366 1.00 0.35 C ATOM 213 O ASP A 16 3.918 9.421 -2.379 1.00 0.57 O ATOM 214 CB ASP A 16 6.798 9.183 -1.091 1.00 0.50 C ATOM 215 CG ASP A 16 7.942 9.484 -0.150 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.191 10.680 0.117 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.603 8.536 0.327 1.00 1.95 O ATOM 0 H ASP A 16 5.968 8.315 1.116 1.00 0.33 H new ATOM 0 HA ASP A 16 5.296 10.604 -0.504 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.823 8.126 -1.354 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.940 9.745 -2.014 1.00 0.50 H new ATOM 222 N GLY A 17 3.895 7.690 -0.942 1.00 0.21 N ATOM 223 CA GLY A 17 2.888 6.951 -1.688 1.00 0.27 C ATOM 224 C GLY A 17 3.482 5.787 -2.461 1.00 0.27 C ATOM 225 O GLY A 17 2.777 5.078 -3.187 1.00 0.51 O ATOM 0 H GLY A 17 4.215 7.229 -0.090 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.130 6.578 -0.999 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.385 7.625 -2.381 1.00 0.27 H new ATOM 229 N ARG A 18 4.779 5.591 -2.299 1.00 0.24 N ATOM 230 CA ARG A 18 5.480 4.482 -2.938 1.00 0.33 C ATOM 231 C ARG A 18 5.607 3.331 -1.945 1.00 0.33 C ATOM 232 O ARG A 18 5.900 3.556 -0.772 1.00 0.51 O ATOM 233 CB ARG A 18 6.870 4.942 -3.414 1.00 0.47 C ATOM 234 CG ARG A 18 7.668 3.872 -4.149 1.00 0.68 C ATOM 235 CD ARG A 18 6.953 3.421 -5.412 1.00 0.91 C ATOM 236 NE ARG A 18 6.698 4.528 -6.336 1.00 1.56 N ATOM 237 CZ ARG A 18 5.634 4.597 -7.136 1.00 2.33 C ATOM 238 NH1 ARG A 18 4.711 3.643 -7.108 1.00 2.70 N ATOM 239 NH2 ARG A 18 5.485 5.628 -7.957 1.00 3.05 N ATOM 0 H ARG A 18 5.375 6.189 -1.726 1.00 0.24 H new ATOM 0 HA ARG A 18 4.916 4.143 -3.807 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.749 5.804 -4.071 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.444 5.277 -2.550 1.00 0.47 H new ATOM 0 HG2 ARG A 18 8.653 4.262 -4.406 1.00 0.68 H new ATOM 0 HG3 ARG A 18 7.825 3.017 -3.492 1.00 0.68 H new ATOM 0 HD2 ARG A 18 7.553 2.663 -5.915 1.00 0.91 H new ATOM 0 HD3 ARG A 18 6.007 2.951 -5.142 1.00 0.91 H new ATOM 0 HE ARG A 18 7.374 5.291 -6.369 1.00 1.56 H new ATOM 0 HH11 ARG A 18 4.814 2.852 -6.472 1.00 2.70 H new ATOM 0 HH12 ARG A 18 3.899 3.701 -7.722 1.00 2.70 H new ATOM 0 HH21 ARG A 18 6.185 6.369 -7.977 1.00 3.05 H new ATOM 0 HH22 ARG A 18 4.670 5.679 -8.569 1.00 3.05 H new ATOM 253 N CYS A 19 5.379 2.102 -2.388 1.00 0.25 N ATOM 254 CA CYS A 19 5.470 0.974 -1.483 1.00 0.29 C ATOM 255 C CYS A 19 6.884 0.417 -1.513 1.00 0.25 C ATOM 256 O CYS A 19 7.425 0.138 -2.583 1.00 0.26 O ATOM 257 CB CYS A 19 4.444 -0.105 -1.845 1.00 0.39 C ATOM 258 SG CYS A 19 2.711 0.389 -1.555 1.00 0.60 S ATOM 0 H CYS A 19 5.135 1.867 -3.350 1.00 0.25 H new ATOM 0 HA CYS A 19 5.243 1.310 -0.471 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.565 -0.368 -2.896 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.657 -1.003 -1.265 1.00 0.39 H new ATOM 0 HG CYS A 19 1.920 -0.586 -1.892 1.00 0.60 H new ATOM 263 N LYS A 20 7.477 0.281 -0.334 1.00 0.24 N ATOM 264 CA LYS A 20 8.831 -0.224 -0.206 1.00 0.24 C ATOM 265 C LYS A 20 8.819 -1.727 -0.392 1.00 0.19 C ATOM 266 O LYS A 20 8.275 -2.461 0.436 1.00 0.16 O ATOM 267 CB LYS A 20 9.410 0.132 1.168 1.00 0.29 C ATOM 268 CG LYS A 20 10.759 -0.510 1.443 1.00 0.35 C ATOM 269 CD LYS A 20 11.871 0.111 0.607 1.00 0.47 C ATOM 270 CE LYS A 20 13.141 -0.720 0.677 1.00 0.60 C ATOM 271 NZ LYS A 20 14.329 0.024 0.186 1.00 1.38 N ATOM 0 H LYS A 20 7.033 0.517 0.554 1.00 0.24 H new ATOM 0 HA LYS A 20 9.459 0.235 -0.970 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.510 1.215 1.241 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.706 -0.176 1.941 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.000 -0.406 2.501 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.701 -1.578 1.233 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.546 0.196 -0.430 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.075 1.122 0.961 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.311 -1.033 1.707 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.013 -1.626 0.085 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 15.171 -0.583 0.253 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 14.180 0.301 -0.805 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.469 0.876 0.766 1.00 1.38 H new ATOM 285 N PRO A 21 9.403 -2.198 -1.496 1.00 0.22 N ATOM 286 CA PRO A 21 9.348 -3.591 -1.891 1.00 0.26 C ATOM 287 C PRO A 21 10.509 -4.408 -1.333 1.00 0.33 C ATOM 288 O PRO A 21 11.596 -4.443 -1.901 1.00 0.59 O ATOM 289 CB PRO A 21 9.416 -3.473 -3.410 1.00 0.37 C ATOM 290 CG PRO A 21 10.321 -2.310 -3.658 1.00 0.41 C ATOM 291 CD PRO A 21 10.181 -1.397 -2.463 1.00 0.30 C ATOM 0 HA PRO A 21 8.468 -4.116 -1.518 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.809 -4.384 -3.861 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.428 -3.305 -3.839 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.353 -2.640 -3.776 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.045 -1.792 -4.577 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.153 -1.116 -2.059 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.665 -0.473 -2.724 1.00 0.30 H new ATOM 299 N THR A 22 10.276 -5.032 -0.190 1.00 0.36 N ATOM 300 CA THR A 22 11.280 -5.870 0.442 1.00 0.50 C ATOM 301 C THR A 22 10.865 -7.338 0.364 1.00 0.86 C ATOM 302 O THR A 22 11.643 -8.229 0.706 1.00 1.19 O ATOM 303 CB THR A 22 11.505 -5.458 1.914 1.00 0.91 C ATOM 304 OG1 THR A 22 12.514 -6.278 2.512 1.00 1.80 O ATOM 305 CG2 THR A 22 10.220 -5.563 2.723 1.00 0.56 C ATOM 0 H THR A 22 9.395 -4.973 0.321 1.00 0.36 H new ATOM 0 HA THR A 22 12.219 -5.735 -0.094 1.00 0.50 H new ATOM 0 HB THR A 22 11.831 -4.418 1.918 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.623 -7.098 1.986 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.414 -5.266 3.754 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.464 -4.906 2.292 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.861 -6.592 2.703 1.00 0.56 H new