USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 9 LYS NZ :NH3+ 154:sc= -1.38 (180deg=-1.71!) USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0553) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.454 F(o=-1.3!,f=-0.45) USER MOD Single : A 19 MET CE :methyl 145:sc= -3.86! (180deg=-6.24!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0334 USER MOD ----------------------------------------------------------------- ATOM 93 N VAL A 6 11.480 0.248 -0.104 1.00 1.55 N ATOM 94 CA VAL A 6 11.057 1.270 -1.066 1.00 1.78 C ATOM 95 C VAL A 6 10.600 0.639 -2.386 1.00 1.59 C ATOM 96 O VAL A 6 10.518 1.306 -3.414 1.00 2.17 O ATOM 97 CB VAL A 6 12.193 2.277 -1.352 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.289 1.631 -2.191 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.653 3.530 -2.030 1.00 3.03 C ATOM 0 HA VAL A 6 10.217 1.799 -0.615 1.00 1.78 H new ATOM 0 HB VAL A 6 12.629 2.575 -0.399 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.079 2.358 -2.380 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.703 0.777 -1.654 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.871 1.295 -3.140 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.473 4.223 -2.220 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.181 3.258 -2.974 1.00 3.03 H new ATOM 0 HG23 VAL A 6 10.918 4.007 -1.381 1.00 3.03 H new ATOM 109 N ALA A 7 10.286 -0.649 -2.335 1.00 1.19 N ATOM 110 CA ALA A 7 9.815 -1.392 -3.496 1.00 1.43 C ATOM 111 C ALA A 7 8.731 -2.357 -3.042 1.00 1.25 C ATOM 112 O ALA A 7 8.536 -3.433 -3.606 1.00 1.76 O ATOM 113 CB ALA A 7 10.966 -2.132 -4.163 1.00 1.84 C ATOM 0 H ALA A 7 10.351 -1.209 -1.485 1.00 1.19 H new ATOM 0 HA ALA A 7 9.403 -0.705 -4.235 1.00 1.43 H new ATOM 0 HB1 ALA A 7 10.593 -2.681 -5.028 1.00 1.84 H new ATOM 0 HB2 ALA A 7 11.721 -1.415 -4.486 1.00 1.84 H new ATOM 0 HB3 ALA A 7 11.409 -2.831 -3.453 1.00 1.84 H new ATOM 119 N ASP A 8 8.039 -1.929 -1.997 1.00 0.98 N ATOM 120 CA ASP A 8 6.955 -2.682 -1.390 1.00 1.22 C ATOM 121 C ASP A 8 6.038 -1.708 -0.667 1.00 1.07 C ATOM 122 O ASP A 8 4.838 -1.650 -0.925 1.00 1.30 O ATOM 123 CB ASP A 8 7.518 -3.729 -0.418 1.00 1.48 C ATOM 124 CG ASP A 8 6.447 -4.398 0.427 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.257 -4.294 0.079 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.810 -5.044 1.436 1.00 2.85 O ATOM 0 H ASP A 8 8.219 -1.035 -1.541 1.00 0.98 H new ATOM 0 HA ASP A 8 6.389 -3.211 -2.157 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.053 -4.491 -0.985 1.00 1.48 H new ATOM 0 HB3 ASP A 8 8.245 -3.252 0.239 1.00 1.48 H new ATOM 131 N LYS A 9 6.628 -0.906 0.212 1.00 0.92 N ATOM 132 CA LYS A 9 5.878 0.100 0.949 1.00 1.12 C ATOM 133 C LYS A 9 5.335 1.155 -0.008 1.00 1.02 C ATOM 134 O LYS A 9 4.167 1.530 0.064 1.00 1.60 O ATOM 135 CB LYS A 9 6.761 0.758 2.010 1.00 1.40 C ATOM 136 CG LYS A 9 6.075 1.892 2.757 1.00 2.18 C ATOM 137 CD LYS A 9 6.963 2.452 3.857 1.00 2.82 C ATOM 138 CE LYS A 9 6.352 3.689 4.498 1.00 3.48 C ATOM 139 NZ LYS A 9 6.243 4.822 3.537 1.00 4.01 N ATOM 0 H LYS A 9 7.624 -0.934 0.431 1.00 0.92 H new ATOM 0 HA LYS A 9 5.042 -0.389 1.449 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.078 0.001 2.727 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.663 1.142 1.533 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.817 2.686 2.057 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.141 1.532 3.189 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.124 1.689 4.619 1.00 2.82 H new ATOM 0 HD3 LYS A 9 7.941 2.701 3.444 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.362 3.445 4.884 1.00 3.48 H new ATOM 0 HE3 LYS A 9 6.960 3.994 5.350 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.470 5.453 3.830 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.137 5.353 3.524 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 6.046 4.452 2.585 1.00 4.01 H new ATOM 153 N VAL A 10 6.189 1.620 -0.916 1.00 0.73 N ATOM 154 CA VAL A 10 5.780 2.620 -1.893 1.00 0.90 C ATOM 155 C VAL A 10 4.493 2.172 -2.562 1.00 0.94 C ATOM 156 O VAL A 10 3.514 2.918 -2.631 1.00 1.11 O ATOM 157 CB VAL A 10 6.866 2.843 -2.967 1.00 1.22 C ATOM 158 CG1 VAL A 10 6.399 3.854 -4.008 1.00 1.64 C ATOM 159 CG2 VAL A 10 8.169 3.296 -2.325 1.00 1.71 C ATOM 0 H VAL A 10 7.161 1.322 -0.994 1.00 0.73 H new ATOM 0 HA VAL A 10 5.626 3.563 -1.368 1.00 0.90 H new ATOM 0 HB VAL A 10 7.045 1.894 -3.472 1.00 1.22 H new ATOM 0 HG11 VAL A 10 7.181 3.995 -4.754 1.00 1.64 H new ATOM 0 HG12 VAL A 10 5.496 3.485 -4.494 1.00 1.64 H new ATOM 0 HG13 VAL A 10 6.186 4.806 -3.521 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.922 3.448 -3.098 1.00 1.71 H new ATOM 0 HG22 VAL A 10 8.005 4.231 -1.790 1.00 1.71 H new ATOM 0 HG23 VAL A 10 8.515 2.534 -1.627 1.00 1.71 H new ATOM 169 N LEU A 11 4.493 0.928 -3.024 1.00 1.01 N ATOM 170 CA LEU A 11 3.322 0.354 -3.659 1.00 1.36 C ATOM 171 C LEU A 11 2.211 0.206 -2.632 1.00 1.43 C ATOM 172 O LEU A 11 1.051 0.498 -2.912 1.00 1.92 O ATOM 173 CB LEU A 11 3.659 -1.005 -4.277 1.00 1.65 C ATOM 174 CG LEU A 11 2.481 -1.729 -4.936 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.890 -0.888 -6.060 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.920 -3.090 -5.459 1.00 2.62 C ATOM 0 H LEU A 11 5.294 0.299 -2.969 1.00 1.01 H new ATOM 0 HA LEU A 11 2.988 1.017 -4.457 1.00 1.36 H new ATOM 0 HB2 LEU A 11 4.442 -0.864 -5.022 1.00 1.65 H new ATOM 0 HB3 LEU A 11 4.072 -1.648 -3.500 1.00 1.65 H new ATOM 0 HG LEU A 11 1.707 -1.880 -4.183 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.055 -1.422 -6.514 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.538 0.062 -5.657 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.654 -0.701 -6.815 1.00 2.69 H new ATOM 0 HD21 LEU A 11 2.072 -3.592 -5.924 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.712 -2.958 -6.196 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.291 -3.695 -4.632 1.00 2.62 H new ATOM 188 N LEU A 12 2.581 -0.235 -1.435 1.00 1.31 N ATOM 189 CA LEU A 12 1.620 -0.413 -0.354 1.00 1.58 C ATOM 190 C LEU A 12 0.779 0.847 -0.194 1.00 1.48 C ATOM 191 O LEU A 12 -0.450 0.787 -0.138 1.00 1.77 O ATOM 192 CB LEU A 12 2.347 -0.725 0.959 1.00 1.75 C ATOM 193 CG LEU A 12 1.439 -1.075 2.142 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.723 -2.395 1.894 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.246 -1.133 3.432 1.00 2.77 C ATOM 0 H LEU A 12 3.541 -0.476 -1.189 1.00 1.31 H new ATOM 0 HA LEU A 12 0.967 -1.250 -0.601 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.030 -1.557 0.788 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.956 0.137 1.232 1.00 1.75 H new ATOM 0 HG LEU A 12 0.686 -0.294 2.244 1.00 2.21 H new ATOM 0 HD11 LEU A 12 0.083 -2.627 2.745 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.115 -2.315 0.993 1.00 2.77 H new ATOM 0 HD13 LEU A 12 1.458 -3.189 1.766 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.586 -1.383 4.263 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.021 -1.894 3.342 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.709 -0.164 3.615 1.00 2.77 H new ATOM 207 N LEU A 13 1.450 1.993 -0.142 1.00 1.19 N ATOM 208 CA LEU A 13 0.762 3.269 -0.004 1.00 1.27 C ATOM 209 C LEU A 13 -0.169 3.490 -1.186 1.00 1.16 C ATOM 210 O LEU A 13 -1.295 3.958 -1.026 1.00 1.51 O ATOM 211 CB LEU A 13 1.765 4.421 0.096 1.00 1.35 C ATOM 212 CG LEU A 13 2.761 4.319 1.256 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.599 5.586 1.349 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.036 4.053 2.569 1.00 2.26 C ATOM 0 H LEU A 13 2.466 2.063 -0.193 1.00 1.19 H new ATOM 0 HA LEU A 13 0.175 3.244 0.914 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.324 4.477 -0.838 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.212 5.355 0.194 1.00 1.35 H new ATOM 0 HG LEU A 13 3.428 3.479 1.063 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.301 5.498 2.178 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.150 5.727 0.419 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.946 6.443 1.517 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.763 3.984 3.378 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.342 4.868 2.773 1.00 2.26 H new ATOM 0 HD23 LEU A 13 1.484 3.116 2.497 1.00 2.26 H new ATOM 226 N LYS A 14 0.301 3.131 -2.376 1.00 1.02 N ATOM 227 CA LYS A 14 -0.504 3.276 -3.580 1.00 1.30 C ATOM 228 C LYS A 14 -1.739 2.386 -3.477 1.00 1.38 C ATOM 229 O LYS A 14 -2.853 2.791 -3.816 1.00 1.81 O ATOM 230 CB LYS A 14 0.319 2.903 -4.816 1.00 1.67 C ATOM 231 CG LYS A 14 -0.395 3.167 -6.132 1.00 2.27 C ATOM 232 CD LYS A 14 0.487 2.818 -7.322 1.00 2.79 C ATOM 233 CE LYS A 14 -0.174 3.196 -8.639 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.440 2.447 -8.868 1.00 3.82 N ATOM 0 H LYS A 14 1.230 2.740 -2.531 1.00 1.02 H new ATOM 0 HA LYS A 14 -0.819 4.315 -3.678 1.00 1.30 H new ATOM 0 HB2 LYS A 14 1.253 3.464 -4.802 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.581 1.846 -4.761 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -1.313 2.581 -6.173 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.684 4.217 -6.187 1.00 2.27 H new ATOM 0 HD2 LYS A 14 1.442 3.336 -7.232 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.702 1.749 -7.316 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.381 4.266 -8.646 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.516 2.999 -9.460 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -1.802 2.660 -9.819 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.259 1.426 -8.787 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.145 2.731 -8.158 1.00 3.82 H new ATOM 248 N GLN A 15 -1.522 1.171 -2.986 1.00 1.34 N ATOM 249 CA GLN A 15 -2.593 0.205 -2.810 1.00 1.58 C ATOM 250 C GLN A 15 -3.632 0.730 -1.830 1.00 1.07 C ATOM 251 O GLN A 15 -4.820 0.443 -1.965 1.00 1.07 O ATOM 252 CB GLN A 15 -2.032 -1.130 -2.317 1.00 2.44 C ATOM 253 CG GLN A 15 -1.138 -1.824 -3.334 1.00 3.03 C ATOM 254 CD GLN A 15 -0.507 -3.101 -2.804 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.787 -3.438 -1.553 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 0.228 -3.780 -3.515 1.00 3.48 N flip ATOM 0 H GLN A 15 -0.603 0.832 -2.701 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.074 0.048 -3.776 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.465 -0.961 -1.402 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.860 -1.791 -2.062 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.724 -2.058 -4.223 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -0.349 -1.138 -3.643 1.00 3.03 H new ATOM 0 HE21 GLN A 15 0.421 -3.489 -4.473 1.00 3.48 H new ATOM 0 HE22 GLN A 15 0.646 -4.635 -3.147 1.00 3.48 H new ATOM 265 N LEU A 16 -3.177 1.500 -0.844 1.00 1.29 N ATOM 266 CA LEU A 16 -4.074 2.063 0.160 1.00 1.69 C ATOM 267 C LEU A 16 -5.371 2.527 -0.498 1.00 1.44 C ATOM 268 O LEU A 16 -6.467 2.185 -0.051 1.00 1.64 O ATOM 269 CB LEU A 16 -3.394 3.235 0.881 1.00 2.52 C ATOM 270 CG LEU A 16 -4.128 3.780 2.113 1.00 3.33 C ATOM 271 CD1 LEU A 16 -5.469 4.389 1.730 1.00 4.10 C ATOM 272 CD2 LEU A 16 -4.316 2.680 3.151 1.00 3.88 C ATOM 0 H LEU A 16 -2.195 1.747 -0.720 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.309 1.292 0.894 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.397 2.919 1.187 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.266 4.050 0.168 1.00 2.52 H new ATOM 0 HG LEU A 16 -3.515 4.569 2.549 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.966 4.767 2.624 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.310 5.209 1.030 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -6.094 3.628 1.262 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -4.838 3.084 4.018 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.902 1.869 2.719 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.342 2.300 3.459 1.00 3.88 H new ATOM 284 N ARG A 17 -5.234 3.285 -1.581 1.00 1.58 N ATOM 285 CA ARG A 17 -6.388 3.778 -2.319 1.00 2.19 C ATOM 286 C ARG A 17 -7.337 2.617 -2.608 1.00 1.89 C ATOM 287 O ARG A 17 -8.541 2.700 -2.367 1.00 2.35 O ATOM 288 CB ARG A 17 -5.921 4.432 -3.628 1.00 2.89 C ATOM 289 CG ARG A 17 -6.944 5.359 -4.276 1.00 3.35 C ATOM 290 CD ARG A 17 -8.210 4.625 -4.689 1.00 4.06 C ATOM 291 NE ARG A 17 -7.930 3.490 -5.569 1.00 4.71 N ATOM 292 CZ ARG A 17 -8.849 2.614 -5.962 1.00 5.51 C ATOM 293 NH1 ARG A 17 -10.092 2.712 -5.517 1.00 5.81 N ATOM 294 NH2 ARG A 17 -8.521 1.635 -6.791 1.00 6.32 N ATOM 0 H ARG A 17 -4.334 3.571 -1.966 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.915 4.525 -1.726 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.011 4.998 -3.431 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.661 3.647 -4.338 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -7.201 6.157 -3.579 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.499 5.832 -5.152 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -8.730 4.272 -3.798 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -8.881 5.319 -5.196 1.00 4.06 H new ATOM 0 HE ARG A 17 -6.974 3.364 -5.900 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -10.345 3.460 -4.872 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -10.796 2.039 -5.819 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -7.562 1.552 -7.129 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -9.227 0.963 -7.092 1.00 6.32 H new ATOM 308 N ILE A 18 -6.768 1.523 -3.096 1.00 1.49 N ATOM 309 CA ILE A 18 -7.533 0.322 -3.396 1.00 1.87 C ATOM 310 C ILE A 18 -8.113 -0.264 -2.117 1.00 1.67 C ATOM 311 O ILE A 18 -9.268 -0.681 -2.074 1.00 2.25 O ATOM 312 CB ILE A 18 -6.657 -0.748 -4.083 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.949 -0.155 -5.306 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.504 -1.951 -4.484 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.987 -1.113 -5.975 1.00 3.38 C ATOM 0 H ILE A 18 -5.770 1.444 -3.294 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.336 0.607 -4.075 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.898 -1.082 -3.375 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.699 0.159 -6.032 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.405 0.739 -5.002 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.872 -2.696 -4.967 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.963 -2.385 -3.596 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.283 -1.633 -5.176 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.524 -0.624 -6.832 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.215 -1.409 -5.265 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.529 -1.997 -6.311 1.00 3.38 H new ATOM 327 N MET A 19 -7.300 -0.282 -1.067 1.00 1.23 N ATOM 328 CA MET A 19 -7.733 -0.807 0.221 1.00 1.79 C ATOM 329 C MET A 19 -9.004 -0.089 0.655 1.00 2.13 C ATOM 330 O MET A 19 -9.915 -0.691 1.226 1.00 2.78 O ATOM 331 CB MET A 19 -6.634 -0.636 1.277 1.00 2.11 C ATOM 332 CG MET A 19 -5.278 -1.209 0.879 1.00 2.73 C ATOM 333 SD MET A 19 -5.273 -3.010 0.729 1.00 3.57 S ATOM 334 CE MET A 19 -6.179 -3.253 -0.797 1.00 4.32 C ATOM 0 H MET A 19 -6.339 0.060 -1.083 1.00 1.23 H new ATOM 0 HA MET A 19 -7.936 -1.873 0.120 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.516 0.426 1.491 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.959 -1.114 2.201 1.00 2.11 H new ATOM 0 HG2 MET A 19 -4.973 -0.772 -0.072 1.00 2.73 H new ATOM 0 HG3 MET A 19 -4.535 -0.912 1.619 1.00 2.73 H new ATOM 0 HE1 MET A 19 -5.767 -4.109 -1.332 1.00 4.32 H new ATOM 0 HE2 MET A 19 -7.229 -3.437 -0.571 1.00 4.32 H new ATOM 0 HE3 MET A 19 -6.092 -2.361 -1.418 1.00 4.32 H new ATOM 344 N ARG A 20 -9.064 1.202 0.353 1.00 2.15 N ATOM 345 CA ARG A 20 -10.227 2.014 0.676 1.00 2.94 C ATOM 346 C ARG A 20 -11.165 2.077 -0.525 1.00 3.25 C ATOM 347 O ARG A 20 -11.850 3.076 -0.743 1.00 3.90 O ATOM 348 CB ARG A 20 -9.802 3.426 1.095 1.00 3.50 C ATOM 349 CG ARG A 20 -8.982 3.473 2.379 1.00 4.14 C ATOM 350 CD ARG A 20 -9.707 2.792 3.533 1.00 5.00 C ATOM 351 NE ARG A 20 -9.622 1.335 3.447 1.00 5.53 N ATOM 352 CZ ARG A 20 -8.532 0.637 3.751 1.00 6.35 C ATOM 353 NH1 ARG A 20 -7.454 1.253 4.214 1.00 6.73 N ATOM 354 NH2 ARG A 20 -8.522 -0.678 3.592 1.00 7.07 N ATOM 0 H ARG A 20 -8.315 1.710 -0.118 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.752 1.554 1.513 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.221 3.873 0.289 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.694 4.039 1.223 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -8.020 2.987 2.215 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -8.774 4.510 2.641 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -9.278 3.125 4.478 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.754 3.095 3.533 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.448 0.824 3.135 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -7.459 2.265 4.338 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -6.619 0.715 4.446 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -9.350 -1.155 3.236 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -7.686 -1.214 3.825 1.00 7.07 H new ATOM 368 N LEU A 21 -11.185 1.000 -1.303 1.00 3.12 N ATOM 369 CA LEU A 21 -12.034 0.926 -2.486 1.00 3.84 C ATOM 370 C LEU A 21 -13.479 1.255 -2.133 1.00 4.24 C ATOM 371 O LEU A 21 -14.180 1.913 -2.898 1.00 5.01 O ATOM 372 CB LEU A 21 -11.935 -0.461 -3.131 1.00 4.12 C ATOM 373 CG LEU A 21 -12.183 -1.651 -2.193 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.671 -1.838 -1.927 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.573 -2.921 -2.771 1.00 4.86 C ATOM 0 H LEU A 21 -10.622 0.166 -1.135 1.00 3.12 H new ATOM 0 HA LEU A 21 -11.685 1.665 -3.207 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -12.652 -0.512 -3.950 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.943 -0.568 -3.569 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.698 -1.439 -1.240 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.817 -2.688 -1.260 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.073 -0.938 -1.462 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -14.189 -2.023 -2.868 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.758 -3.755 -2.093 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.025 -3.134 -3.740 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.499 -2.785 -2.894 1.00 4.86 H new ATOM 387 N LEU A 22 -13.910 0.798 -0.965 1.00 4.08 N ATOM 388 CA LEU A 22 -15.269 1.045 -0.492 1.00 4.88 C ATOM 389 C LEU A 22 -15.432 0.522 0.931 1.00 5.28 C ATOM 390 O LEU A 22 -15.594 1.295 1.872 1.00 6.01 O ATOM 391 CB LEU A 22 -16.290 0.374 -1.424 1.00 5.46 C ATOM 392 CG LEU A 22 -17.764 0.702 -1.146 1.00 6.32 C ATOM 393 CD1 LEU A 22 -18.187 0.212 0.233 1.00 6.78 C ATOM 394 CD2 LEU A 22 -18.015 2.198 -1.283 1.00 7.00 C ATOM 0 H LEU A 22 -13.336 0.251 -0.323 1.00 4.08 H new ATOM 0 HA LEU A 22 -15.450 2.120 -0.495 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -16.061 0.661 -2.450 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -16.159 -0.706 -1.358 1.00 5.46 H new ATOM 0 HG LEU A 22 -18.369 0.180 -1.887 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -19.235 0.459 0.401 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -18.054 -0.868 0.292 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -17.574 0.695 0.994 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -19.065 2.411 -1.082 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -17.393 2.738 -0.570 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -17.767 2.517 -2.295 1.00 7.00 H new ATOM 406 N THR A 23 -15.370 -0.795 1.082 1.00 5.18 N ATOM 407 CA THR A 23 -15.495 -1.422 2.388 1.00 5.93 C ATOM 408 C THR A 23 -14.242 -1.169 3.221 1.00 6.53 C ATOM 409 O THR A 23 -14.199 -0.237 4.022 1.00 6.88 O ATOM 410 CB THR A 23 -15.725 -2.935 2.241 1.00 6.18 C ATOM 411 OG1 THR A 23 -14.855 -3.449 1.225 1.00 6.08 O ATOM 412 CG2 THR A 23 -17.174 -3.237 1.882 1.00 6.65 C ATOM 0 H THR A 23 -15.233 -1.450 0.312 1.00 5.18 H new ATOM 0 HA THR A 23 -16.354 -0.983 2.896 1.00 5.93 H new ATOM 0 HB THR A 23 -15.506 -3.415 3.195 1.00 6.18 H new ATOM 0 HG1 THR A 23 -14.998 -4.414 1.130 1.00 6.08 H new ATOM 0 HG21 THR A 23 -17.308 -4.314 1.784 1.00 6.65 H new ATOM 0 HG22 THR A 23 -17.830 -2.860 2.667 1.00 6.65 H new ATOM 0 HG23 THR A 23 -17.423 -2.753 0.937 1.00 6.65 H new