USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 119 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 5 SER OG : rot 16:sc= 0.867 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.225 X(o=0.23,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.784 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.375 K(o=-0.38,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.153 (180deg=-0.807) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 11.158 2.635 -1.337 1.00 51.14 N ATOM 53 CA SER A 5 12.115 3.444 -2.082 1.00 32.31 C ATOM 54 C SER A 5 12.048 4.904 -1.645 1.00 4.00 C ATOM 55 O SER A 5 13.068 5.591 -1.576 1.00 12.40 O ATOM 56 CB SER A 5 11.845 3.337 -3.584 1.00 43.22 C ATOM 57 OG SER A 5 10.939 2.285 -3.866 1.00 74.42 O ATOM 0 HA SER A 5 13.115 3.065 -1.872 1.00 32.31 H new ATOM 0 HB2 SER A 5 11.439 4.279 -3.952 1.00 43.22 H new ATOM 0 HB3 SER A 5 12.782 3.166 -4.114 1.00 43.22 H new ATOM 0 HG SER A 5 10.485 2.014 -3.041 1.00 74.42 H new ATOM 63 N PHE A 6 10.840 5.373 -1.351 1.00 21.44 N ATOM 64 CA PHE A 6 10.638 6.751 -0.921 1.00 21.02 C ATOM 65 C PHE A 6 11.166 6.963 0.495 1.00 54.33 C ATOM 66 O PHE A 6 11.604 8.057 0.848 1.00 50.11 O ATOM 67 CB PHE A 6 9.153 7.115 -0.983 1.00 55.11 C ATOM 68 CG PHE A 6 8.276 6.193 -0.186 1.00 34.30 C ATOM 69 CD1 PHE A 6 8.109 6.381 1.177 1.00 53.22 C ATOM 70 CD2 PHE A 6 7.619 5.138 -0.799 1.00 71.13 C ATOM 71 CE1 PHE A 6 7.302 5.534 1.913 1.00 2.21 C ATOM 72 CE2 PHE A 6 6.811 4.289 -0.067 1.00 20.43 C ATOM 73 CZ PHE A 6 6.653 4.486 1.291 1.00 64.52 C ATOM 0 H PHE A 6 9.986 4.818 -1.403 1.00 21.44 H new ATOM 0 HA PHE A 6 11.193 7.401 -1.598 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.021 8.134 -0.619 1.00 55.11 H new ATOM 0 HB3 PHE A 6 8.828 7.104 -2.023 1.00 55.11 H new ATOM 0 HD1 PHE A 6 8.615 7.198 1.669 1.00 53.22 H new ATOM 0 HD2 PHE A 6 7.740 4.978 -1.860 1.00 71.13 H new ATOM 0 HE1 PHE A 6 7.179 5.692 2.974 1.00 2.21 H new ATOM 0 HE2 PHE A 6 6.303 3.471 -0.557 1.00 20.43 H new ATOM 0 HZ PHE A 6 6.023 3.822 1.865 1.00 64.52 H new ATOM 83 N GLU A 7 11.120 5.906 1.301 1.00 2.45 N ATOM 84 CA GLU A 7 11.592 5.977 2.679 1.00 2.34 C ATOM 85 C GLU A 7 13.110 5.833 2.742 1.00 23.12 C ATOM 86 O GLU A 7 13.750 6.308 3.679 1.00 25.12 O ATOM 87 CB GLU A 7 10.930 4.887 3.524 1.00 52.24 C ATOM 88 CG GLU A 7 10.327 5.403 4.820 1.00 54.23 C ATOM 89 CD GLU A 7 11.154 5.035 6.036 1.00 23.11 C ATOM 90 OE1 GLU A 7 12.153 5.733 6.307 1.00 12.41 O ATOM 91 OE2 GLU A 7 10.802 4.049 6.717 1.00 13.12 O1- ATOM 0 H GLU A 7 10.761 4.992 1.024 1.00 2.45 H new ATOM 0 HA GLU A 7 11.320 6.953 3.080 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.148 4.407 2.935 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.669 4.121 3.757 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.231 6.487 4.765 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.321 5.000 4.934 1.00 54.23 H new ATOM 98 N GLU A 8 13.678 5.174 1.737 1.00 52.21 N ATOM 99 CA GLU A 8 15.120 4.966 1.679 1.00 2.14 C ATOM 100 C GLU A 8 15.833 6.229 1.205 1.00 41.12 C ATOM 101 O GLU A 8 16.958 6.484 1.634 1.00 14.14 O ATOM 102 CB GLU A 8 15.453 3.799 0.747 1.00 33.22 C ATOM 103 CG GLU A 8 16.941 3.515 0.635 1.00 32.21 C ATOM 104 CD GLU A 8 17.261 2.496 -0.441 1.00 34.50 C ATOM 105 OE1 GLU A 8 16.400 2.268 -1.317 1.00 64.13 O ATOM 106 OE2 GLU A 8 18.372 1.926 -0.409 1.00 63.23 O1- ATOM 0 H GLU A 8 13.162 4.775 0.953 1.00 52.21 H new ATOM 0 HA GLU A 8 15.467 4.729 2.685 1.00 2.14 H new ATOM 0 HB2 GLU A 8 14.947 2.903 1.106 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.057 4.013 -0.246 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.469 4.444 0.419 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.311 3.153 1.594 1.00 32.21 H new ATOM 133 N TYR A 10 14.622 9.046 1.681 1.00 4.51 N ATOM 134 CA TYR A 10 14.296 9.849 2.854 1.00 72.41 C ATOM 135 C TYR A 10 15.307 9.615 3.973 1.00 3.43 C ATOM 136 O TYR A 10 15.340 10.351 4.959 1.00 44.45 O ATOM 137 CB TYR A 10 12.887 9.520 3.348 1.00 25.42 C ATOM 138 CG TYR A 10 12.361 10.498 4.374 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.874 11.742 3.991 1.00 72.52 C ATOM 140 CD2 TYR A 10 12.352 10.179 5.726 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.393 12.639 4.926 1.00 51.21 C ATOM 142 CE2 TYR A 10 11.872 11.069 6.667 1.00 61.43 C ATOM 143 CZ TYR A 10 11.393 12.298 6.262 1.00 74.31 C ATOM 144 OH TYR A 10 10.915 13.188 7.196 1.00 73.44 O ATOM 0 HA TYR A 10 14.337 10.899 2.566 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.208 9.500 2.496 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.887 8.519 3.779 1.00 25.42 H new ATOM 0 HD1 TYR A 10 11.871 12.012 2.945 1.00 72.52 H new ATOM 0 HD2 TYR A 10 12.727 9.218 6.047 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.019 13.602 4.612 1.00 51.21 H new ATOM 0 HE2 TYR A 10 11.872 10.804 7.714 1.00 61.43 H new ATOM 0 HH TYR A 10 10.985 12.793 8.090 1.00 73.44 H new ATOM 154 N ARG A 11 16.130 8.584 3.811 1.00 51.35 N ATOM 155 CA ARG A 11 17.142 8.251 4.806 1.00 63.33 C ATOM 156 C ARG A 11 18.534 8.235 4.182 1.00 1.32 C ATOM 157 O ARG A 11 19.526 7.972 4.861 1.00 44.11 O ATOM 158 CB ARG A 11 16.839 6.890 5.437 1.00 53.45 C ATOM 159 CG ARG A 11 16.293 6.983 6.853 1.00 52.13 C ATOM 160 CD ARG A 11 15.372 5.817 7.173 1.00 63.34 C ATOM 161 NE ARG A 11 16.015 4.832 8.038 1.00 41.52 N ATOM 162 CZ ARG A 11 16.223 5.019 9.337 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.839 6.148 9.917 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 16.814 4.076 10.058 1.00 54.13 N ATOM 0 H ARG A 11 16.116 7.965 3.000 1.00 51.35 H new ATOM 0 HA ARG A 11 17.119 9.017 5.581 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.118 6.362 4.813 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.751 6.292 5.447 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.120 7.000 7.563 1.00 52.13 H new ATOM 0 HG3 ARG A 11 15.750 7.920 6.974 1.00 52.13 H new ATOM 0 HD2 ARG A 11 14.470 6.190 7.657 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.060 5.336 6.246 1.00 63.34 H new ATOM 0 HE ARG A 11 16.321 3.952 7.622 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.383 6.875 9.366 1.00 41.22 H new ATOM 0 HH12 ARG A 11 16.000 6.289 10.914 1.00 41.22 H new ATOM 0 HH21 ARG A 11 17.110 3.206 9.616 1.00 54.13 H new ATOM 0 HH22 ARG A 11 16.973 4.221 11.055 1.00 54.13 H new ATOM 178 N ASN A 12 18.599 8.517 2.885 1.00 71.41 N ATOM 179 CA ASN A 12 19.869 8.534 2.169 1.00 4.45 C ATOM 180 C ASN A 12 19.909 9.678 1.160 1.00 12.30 C ATOM 181 O ASN A 12 20.623 9.577 0.163 1.00 31.22 O ATOM 182 CB ASN A 12 20.093 7.200 1.454 1.00 53.30 C ATOM 183 CG ASN A 12 21.526 6.716 1.571 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.775 5.557 1.902 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.475 7.604 1.299 1.00 15.33 N ATOM 0 H ASN A 12 17.787 8.737 2.308 1.00 71.41 H new ATOM 0 HA ASN A 12 20.666 8.687 2.897 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.423 6.449 1.873 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.833 7.307 0.401 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.457 7.336 1.361 1.00 15.33 H new ATOM 0 HD22 ASN A 12 22.222 8.554 1.028 1.00 15.33 H new ATOM 212 N TYR A 14 17.558 12.818 1.990 1.00 55.20 N ATOM 213 CA TYR A 14 16.922 13.770 2.893 1.00 60.40 C ATOM 214 C TYR A 14 17.679 13.856 4.215 1.00 64.30 C ATOM 215 O TYR A 14 17.543 14.826 4.961 1.00 13.10 O ATOM 216 CB TYR A 14 15.469 13.370 3.150 1.00 14.01 C ATOM 217 CG TYR A 14 14.502 14.532 3.100 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.314 15.254 1.928 1.00 52.21 C ATOM 219 CD2 TYR A 14 13.780 14.909 4.225 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.432 16.316 1.878 1.00 54.41 C ATOM 221 CE2 TYR A 14 12.895 15.969 4.184 1.00 74.34 C ATOM 222 CZ TYR A 14 12.725 16.670 3.008 1.00 25.14 C ATOM 223 OH TYR A 14 11.847 17.728 2.963 1.00 44.30 O ATOM 0 HA TYR A 14 16.943 14.751 2.418 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.169 12.627 2.411 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.400 12.893 4.128 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.867 14.980 1.041 1.00 52.21 H new ATOM 0 HD2 TYR A 14 13.913 14.364 5.148 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.297 16.866 0.959 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.339 16.247 5.067 1.00 74.34 H new ATOM 0 HH TYR A 14 11.430 17.844 3.842 1.00 44.30 H new ATOM 233 N THR A 15 18.478 12.833 4.500 1.00 1.21 N ATOM 234 CA THR A 15 19.257 12.790 5.731 1.00 54.32 C ATOM 235 C THR A 15 20.645 13.385 5.524 1.00 44.11 C ATOM 236 O THR A 15 21.294 13.816 6.477 1.00 53.11 O ATOM 237 CB THR A 15 19.401 11.349 6.255 1.00 53.12 C ATOM 238 OG1 THR A 15 18.112 10.809 6.564 1.00 35.51 O ATOM 239 CG2 THR A 15 20.283 11.309 7.494 1.00 72.31 C ATOM 0 H THR A 15 18.603 12.022 3.894 1.00 1.21 H new ATOM 0 HA THR A 15 18.716 13.384 6.468 1.00 54.32 H new ATOM 0 HB THR A 15 19.869 10.748 5.475 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.213 10.049 7.175 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.370 10.281 7.846 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.273 11.693 7.248 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.839 11.924 8.277 1.00 72.31 H new ATOM 247 N MET A 16 21.095 13.405 4.274 1.00 71.45 N ATOM 248 CA MET A 16 22.407 13.950 3.943 1.00 44.15 C ATOM 249 C MET A 16 22.333 15.459 3.735 1.00 22.24 C ATOM 250 O MET A 16 23.325 16.168 3.904 1.00 32.53 O ATOM 251 CB MET A 16 22.959 13.277 2.684 1.00 44.42 C ATOM 252 CG MET A 16 24.468 13.392 2.546 1.00 75.13 C ATOM 253 SD MET A 16 25.160 12.157 1.429 1.00 30.21 S ATOM 254 CE MET A 16 25.328 13.117 -0.074 1.00 45.23 C ATOM 0 H MET A 16 20.571 13.050 3.474 1.00 71.45 H new ATOM 0 HA MET A 16 23.077 13.749 4.779 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.683 12.223 2.695 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.487 13.721 1.808 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.721 14.388 2.182 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.928 13.286 3.529 1.00 75.13 H new ATOM 0 HE1 MET A 16 25.745 12.490 -0.862 1.00 45.23 H new ATOM 0 HE2 MET A 16 24.349 13.484 -0.383 1.00 45.23 H new ATOM 0 HE3 MET A 16 25.992 13.962 0.106 1.00 45.23 H new ATOM 264 N VAL A 17 21.151 15.944 3.369 1.00 10.14 N ATOM 265 CA VAL A 17 20.947 17.370 3.139 1.00 20.15 C ATOM 266 C VAL A 17 20.795 18.122 4.457 1.00 65.23 C ATOM 267 O VAL A 17 21.305 19.232 4.613 1.00 73.41 O ATOM 268 CB VAL A 17 19.703 17.626 2.268 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.453 19.119 2.121 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.862 16.967 0.906 1.00 4.15 C ATOM 0 H VAL A 17 20.320 15.371 3.225 1.00 10.14 H new ATOM 0 HA VAL A 17 21.830 17.736 2.614 1.00 20.15 H new ATOM 0 HB VAL A 17 18.838 17.184 2.761 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.570 19.281 1.502 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.292 19.560 3.105 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.317 19.588 1.650 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.974 17.158 0.304 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.737 17.378 0.403 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.989 15.892 1.035 1.00 4.15 H new ATOM 280 N LEU A 18 20.091 17.511 5.403 1.00 4.52 N ATOM 281 CA LEU A 18 19.872 18.122 6.709 1.00 41.03 C ATOM 282 C LEU A 18 21.140 18.070 7.555 1.00 50.02 C ATOM 283 O LEU A 18 21.379 18.942 8.390 1.00 24.12 O ATOM 284 CB LEU A 18 18.729 17.415 7.439 1.00 31.12 C ATOM 285 CG LEU A 18 19.104 16.147 8.206 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.495 16.483 9.636 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.954 15.151 8.185 1.00 32.11 C ATOM 0 H LEU A 18 19.662 16.593 5.290 1.00 4.52 H new ATOM 0 HA LEU A 18 19.605 19.167 6.553 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.281 18.120 8.139 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.961 17.160 6.709 1.00 31.12 H new ATOM 0 HG LEU A 18 19.963 15.690 7.715 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.759 15.568 10.166 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.351 17.158 9.630 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.656 16.965 10.139 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.239 14.255 8.736 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.076 15.599 8.650 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.722 14.885 7.154 1.00 32.11 H new ATOM 299 N HIS A 19 21.952 17.041 7.331 1.00 44.42 N ATOM 300 CA HIS A 19 23.198 16.876 8.071 1.00 25.20 C ATOM 301 C HIS A 19 24.233 17.907 7.629 1.00 24.21 C ATOM 302 O HIS A 19 24.787 18.638 8.450 1.00 35.45 O ATOM 303 CB HIS A 19 23.751 15.464 7.873 1.00 24.15 C ATOM 304 CG HIS A 19 25.186 15.320 8.277 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.237 15.687 7.464 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.741 14.848 9.418 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.377 15.444 8.086 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.104 14.935 9.274 1.00 33.43 N ATOM 0 H HIS A 19 21.769 16.310 6.644 1.00 44.42 H new ATOM 0 HA HIS A 19 22.986 17.030 9.129 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.148 14.762 8.449 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.648 15.186 6.824 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.211 14.473 10.281 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.365 15.630 7.690 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.793 14.653 9.971 1.00 33.43 H new ATOM 316 N LYS A 20 24.490 17.958 6.326 1.00 42.41 N ATOM 317 CA LYS A 20 25.458 18.899 5.773 1.00 10.32 C ATOM 318 C LYS A 20 24.928 20.327 5.842 1.00 42.20 C ATOM 319 O LYS A 20 25.534 21.194 6.473 1.00 11.34 O ATOM 320 CB LYS A 20 25.784 18.534 4.323 1.00 1.54 C ATOM 321 CG LYS A 20 26.649 19.562 3.617 1.00 31.54 C ATOM 322 CD LYS A 20 25.938 20.158 2.414 1.00 5.02 C ATOM 323 CE LYS A 20 25.218 21.448 2.775 1.00 70.12 C ATOM 324 NZ LYS A 20 26.163 22.497 3.248 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.041 17.359 5.633 1.00 42.41 H new ATOM 0 HA LYS A 20 26.368 18.839 6.370 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.293 17.570 4.305 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.853 18.413 3.769 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.914 20.357 4.315 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.581 19.096 3.296 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.661 20.353 1.622 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.221 19.438 2.020 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.673 21.815 1.905 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.480 21.247 3.552 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.742 23.436 3.099 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.354 22.361 4.261 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 27.053 22.428 2.715 1.00 44.12 H new