USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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 1 THR N :NH3+ -142:sc= 0.582 (180deg=0.136) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.257 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 143:sc= -0.375 (180deg=-2.12!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= -0.0192 (180deg=-0.379) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -3.7! C(o=-4.2!,f=-3.7!) USER MOD Single : A 23 SER OG : rot -101:sc= 0.117 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0914 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.610 6.890 -6.191 1.00 0.00 N ATOM 2 CA THR A 1 -7.922 6.041 -5.006 1.00 0.00 C ATOM 3 C THR A 1 -6.819 4.998 -4.802 1.00 0.00 C ATOM 4 O THR A 1 -6.810 3.960 -5.433 1.00 0.00 O ATOM 5 CB THR A 1 -9.250 5.360 -5.344 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.345 5.182 -6.751 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.411 6.230 -4.858 1.00 0.00 C ATOM 0 H1 THR A 1 -7.889 7.873 -5.997 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.589 6.852 -6.386 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.133 6.538 -7.018 1.00 0.00 H new ATOM 0 HA THR A 1 -7.986 6.621 -4.086 1.00 0.00 H new ATOM 0 HB THR A 1 -9.296 4.389 -4.851 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.194 4.744 -6.969 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.356 5.744 -5.100 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.338 6.365 -3.779 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.367 7.202 -5.349 1.00 0.00 H new ATOM 17 N CYS A 2 -5.888 5.267 -3.927 1.00 0.00 N ATOM 18 CA CYS A 2 -4.789 4.288 -3.690 1.00 0.00 C ATOM 19 C CYS A 2 -4.561 4.080 -2.196 1.00 0.00 C ATOM 20 O CYS A 2 -5.190 4.703 -1.363 1.00 0.00 O ATOM 21 CB CYS A 2 -3.548 4.908 -4.324 1.00 0.00 C ATOM 22 SG CYS A 2 -3.417 6.652 -3.860 1.00 0.00 S ATOM 0 H CYS A 2 -5.841 6.119 -3.368 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.027 3.313 -4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.657 4.370 -4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.600 4.815 -5.409 1.00 0.00 H new ATOM 27 N ARG A 3 -3.652 3.212 -1.855 1.00 0.00 N ATOM 28 CA ARG A 3 -3.361 2.958 -0.416 1.00 0.00 C ATOM 29 C ARG A 3 -2.100 3.719 -0.008 1.00 0.00 C ATOM 30 O ARG A 3 -1.257 4.024 -0.828 1.00 0.00 O ATOM 31 CB ARG A 3 -3.140 1.450 -0.312 1.00 0.00 C ATOM 32 CG ARG A 3 -4.423 0.780 0.184 1.00 0.00 C ATOM 33 CD ARG A 3 -4.372 0.643 1.708 1.00 0.00 C ATOM 34 NE ARG A 3 -5.795 0.673 2.143 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.148 1.399 3.168 1.00 0.00 C ATOM 36 NH1 ARG A 3 -5.602 2.569 3.359 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.046 0.954 4.004 1.00 0.00 N ATOM 0 H ARG A 3 -3.096 2.665 -2.512 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.166 3.289 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.858 1.045 -1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.318 1.238 0.372 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.291 1.370 -0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.535 -0.202 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.888 -0.287 2.005 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.804 1.456 2.159 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.494 0.126 1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.899 2.916 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.878 3.136 4.161 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.472 0.039 3.856 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.322 1.521 4.805 1.00 0.00 H new ATOM 51 N TYR A 4 -1.962 4.035 1.248 1.00 0.00 N ATOM 52 CA TYR A 4 -0.753 4.783 1.691 1.00 0.00 C ATOM 53 C TYR A 4 0.205 3.862 2.444 1.00 0.00 C ATOM 54 O TYR A 4 0.180 2.656 2.294 1.00 0.00 O ATOM 55 CB TYR A 4 -1.281 5.877 2.619 1.00 0.00 C ATOM 56 CG TYR A 4 -2.443 6.577 1.956 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.208 7.573 0.999 1.00 0.00 C ATOM 58 CD2 TYR A 4 -3.756 6.231 2.297 1.00 0.00 C ATOM 59 CE1 TYR A 4 -3.286 8.220 0.384 1.00 0.00 C ATOM 60 CE2 TYR A 4 -4.834 6.877 1.681 1.00 0.00 C ATOM 61 CZ TYR A 4 -4.598 7.872 0.724 1.00 0.00 C ATOM 62 OH TYR A 4 -5.661 8.509 0.116 1.00 0.00 O ATOM 0 H TYR A 4 -2.630 3.809 1.985 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.196 5.192 0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.596 5.444 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.490 6.593 2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.195 7.841 0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.937 5.465 3.036 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.105 8.988 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.847 6.609 1.943 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.502 8.148 0.465 1.00 0.00 H new ATOM 72 N LEU A 5 1.055 4.436 3.242 1.00 0.00 N ATOM 73 CA LEU A 5 2.048 3.630 4.014 1.00 0.00 C ATOM 74 C LEU A 5 1.453 2.305 4.489 1.00 0.00 C ATOM 75 O LEU A 5 0.325 2.237 4.937 1.00 0.00 O ATOM 76 CB LEU A 5 2.413 4.504 5.212 1.00 0.00 C ATOM 77 CG LEU A 5 3.609 5.386 4.858 1.00 0.00 C ATOM 78 CD1 LEU A 5 3.370 6.803 5.383 1.00 0.00 C ATOM 79 CD2 LEU A 5 4.874 4.812 5.501 1.00 0.00 C ATOM 0 H LEU A 5 1.109 5.443 3.398 1.00 0.00 H new ATOM 0 HA LEU A 5 2.911 3.371 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.562 5.124 5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.652 3.878 6.072 1.00 0.00 H new ATOM 0 HG LEU A 5 3.732 5.414 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.223 7.433 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.469 7.213 4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.248 6.774 6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.728 5.441 5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.751 4.784 6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.045 3.802 5.129 1.00 0.00 H new ATOM 91 N PHE A 6 2.225 1.254 4.401 1.00 0.00 N ATOM 92 CA PHE A 6 1.750 -0.086 4.848 1.00 0.00 C ATOM 93 C PHE A 6 0.271 -0.278 4.514 1.00 0.00 C ATOM 94 O PHE A 6 -0.439 -1.001 5.186 1.00 0.00 O ATOM 95 CB PHE A 6 1.980 -0.093 6.359 1.00 0.00 C ATOM 96 CG PHE A 6 3.406 0.317 6.636 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.460 -0.508 6.225 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.678 1.525 7.292 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.784 -0.126 6.469 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.003 1.906 7.536 1.00 0.00 C ATOM 101 CZ PHE A 6 6.056 1.079 7.124 1.00 0.00 C ATOM 0 H PHE A 6 3.176 1.269 4.034 1.00 0.00 H new ATOM 0 HA PHE A 6 2.278 -0.900 4.350 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.288 0.592 6.849 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.787 -1.086 6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.251 -1.439 5.720 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.866 2.162 7.609 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.596 -0.763 6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.213 2.837 8.042 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.078 1.372 7.312 1.00 0.00 H new ATOM 111 N GLY A 7 -0.199 0.358 3.478 1.00 0.00 N ATOM 112 CA GLY A 7 -1.633 0.202 3.103 1.00 0.00 C ATOM 113 C GLY A 7 -1.920 -1.271 2.796 1.00 0.00 C ATOM 114 O GLY A 7 -1.305 -1.865 1.931 1.00 0.00 O ATOM 0 H GLY A 7 0.345 0.977 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.273 0.547 3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.862 0.818 2.233 1.00 0.00 H new ATOM 118 N GLY A 8 -2.847 -1.868 3.500 1.00 0.00 N ATOM 119 CA GLY A 8 -3.173 -3.304 3.250 1.00 0.00 C ATOM 120 C GLY A 8 -3.308 -3.539 1.745 1.00 0.00 C ATOM 121 O GLY A 8 -4.344 -3.292 1.158 1.00 0.00 O ATOM 0 H GLY A 8 -3.393 -1.423 4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.391 -3.943 3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.101 -3.571 3.756 1.00 0.00 H new ATOM 125 N CYS A 9 -2.263 -3.996 1.111 1.00 0.00 N ATOM 126 CA CYS A 9 -2.319 -4.221 -0.359 1.00 0.00 C ATOM 127 C CYS A 9 -1.951 -5.652 -0.732 1.00 0.00 C ATOM 128 O CYS A 9 -1.274 -6.354 -0.008 1.00 0.00 O ATOM 129 CB CYS A 9 -1.279 -3.262 -0.904 1.00 0.00 C ATOM 130 SG CYS A 9 0.373 -3.822 -0.409 1.00 0.00 S ATOM 0 H CYS A 9 -1.371 -4.224 1.550 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.321 -4.060 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.348 -3.212 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.462 -2.256 -0.527 1.00 0.00 H new ATOM 135 N LYS A 10 -2.375 -6.062 -1.890 1.00 0.00 N ATOM 136 CA LYS A 10 -2.047 -7.421 -2.383 1.00 0.00 C ATOM 137 C LYS A 10 -1.198 -7.280 -3.648 1.00 0.00 C ATOM 138 O LYS A 10 -0.720 -8.248 -4.205 1.00 0.00 O ATOM 139 CB LYS A 10 -3.395 -8.071 -2.702 1.00 0.00 C ATOM 140 CG LYS A 10 -3.290 -9.586 -2.521 1.00 0.00 C ATOM 141 CD LYS A 10 -2.980 -10.240 -3.869 1.00 0.00 C ATOM 142 CE LYS A 10 -3.453 -11.695 -3.850 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.928 -11.616 -3.654 1.00 0.00 N ATOM 0 H LYS A 10 -2.944 -5.503 -2.525 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.487 -8.019 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.168 -7.669 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.690 -7.836 -3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.507 -9.824 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.223 -9.981 -2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.476 -9.695 -4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.909 -10.197 -4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.205 -12.203 -4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.977 -12.255 -3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.393 -12.362 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.152 -11.745 -2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.271 -10.686 -3.968 1.00 0.00 H new ATOM 157 N THR A 11 -1.008 -6.064 -4.100 1.00 0.00 N ATOM 158 CA THR A 11 -0.189 -5.838 -5.328 1.00 0.00 C ATOM 159 C THR A 11 0.431 -4.436 -5.296 1.00 0.00 C ATOM 160 O THR A 11 -0.023 -3.566 -4.582 1.00 0.00 O ATOM 161 CB THR A 11 -1.172 -5.959 -6.494 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.345 -5.214 -6.200 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.536 -7.429 -6.708 1.00 0.00 C ATOM 0 H THR A 11 -1.385 -5.219 -3.670 1.00 0.00 H new ATOM 0 HA THR A 11 0.631 -6.551 -5.413 1.00 0.00 H new ATOM 0 HB THR A 11 -0.711 -5.568 -7.401 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.976 -5.289 -6.946 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.236 -7.513 -7.539 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.634 -7.998 -6.934 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.997 -7.825 -5.803 1.00 0.00 H new ATOM 171 N THR A 12 1.468 -4.215 -6.062 1.00 0.00 N ATOM 172 CA THR A 12 2.124 -2.872 -6.071 1.00 0.00 C ATOM 173 C THR A 12 1.182 -1.810 -6.648 1.00 0.00 C ATOM 174 O THR A 12 1.180 -0.673 -6.221 1.00 0.00 O ATOM 175 CB THR A 12 3.352 -3.033 -6.967 1.00 0.00 C ATOM 176 OG1 THR A 12 3.635 -4.414 -7.143 1.00 0.00 O ATOM 177 CG2 THR A 12 4.553 -2.345 -6.318 1.00 0.00 C ATOM 0 H THR A 12 1.889 -4.906 -6.682 1.00 0.00 H new ATOM 0 HA THR A 12 2.387 -2.545 -5.065 1.00 0.00 H new ATOM 0 HB THR A 12 3.153 -2.577 -7.937 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.421 -4.516 -7.719 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.428 -2.460 -6.958 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.337 -1.285 -6.186 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.751 -2.799 -5.347 1.00 0.00 H new ATOM 185 N ALA A 13 0.383 -2.169 -7.615 1.00 0.00 N ATOM 186 CA ALA A 13 -0.551 -1.172 -8.215 1.00 0.00 C ATOM 187 C ALA A 13 -1.662 -0.818 -7.222 1.00 0.00 C ATOM 188 O ALA A 13 -2.510 0.008 -7.494 1.00 0.00 O ATOM 189 CB ALA A 13 -1.135 -1.864 -9.445 1.00 0.00 C ATOM 0 H ALA A 13 0.336 -3.106 -8.015 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.047 -0.240 -8.472 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.834 -1.192 -9.943 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.330 -2.124 -10.132 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.658 -2.770 -9.139 1.00 0.00 H new ATOM 195 N ASP A 14 -1.668 -1.442 -6.075 1.00 0.00 N ATOM 196 CA ASP A 14 -2.728 -1.146 -5.071 1.00 0.00 C ATOM 197 C ASP A 14 -2.319 0.035 -4.182 1.00 0.00 C ATOM 198 O ASP A 14 -3.042 0.420 -3.286 1.00 0.00 O ATOM 199 CB ASP A 14 -2.849 -2.424 -4.241 1.00 0.00 C ATOM 200 CG ASP A 14 -4.273 -2.970 -4.351 1.00 0.00 C ATOM 201 OD1 ASP A 14 -5.188 -2.168 -4.435 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.423 -4.181 -4.351 1.00 0.00 O ATOM 0 H ASP A 14 -0.984 -2.144 -5.791 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.671 -0.868 -5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.135 -3.168 -4.593 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.607 -2.218 -3.199 1.00 0.00 H new ATOM 207 N CYS A 15 -1.172 0.617 -4.416 1.00 0.00 N ATOM 208 CA CYS A 15 -0.750 1.771 -3.565 1.00 0.00 C ATOM 209 C CYS A 15 -0.836 3.073 -4.358 1.00 0.00 C ATOM 210 O CYS A 15 -1.206 3.094 -5.516 1.00 0.00 O ATOM 211 CB CYS A 15 0.711 1.531 -3.159 1.00 0.00 C ATOM 212 SG CYS A 15 1.085 -0.240 -3.065 1.00 0.00 S ATOM 0 H CYS A 15 -0.516 0.349 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.399 1.851 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.374 2.007 -3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.904 1.997 -2.193 1.00 0.00 H new ATOM 217 N CYS A 16 -0.484 4.159 -3.731 1.00 0.00 N ATOM 218 CA CYS A 16 -0.523 5.483 -4.417 1.00 0.00 C ATOM 219 C CYS A 16 0.658 5.604 -5.387 1.00 0.00 C ATOM 220 O CYS A 16 1.362 4.646 -5.639 1.00 0.00 O ATOM 221 CB CYS A 16 -0.418 6.516 -3.285 1.00 0.00 C ATOM 222 SG CYS A 16 -2.005 6.660 -2.414 1.00 0.00 S ATOM 0 H CYS A 16 -0.167 4.188 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.428 5.626 -5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.363 6.220 -2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.130 7.485 -3.693 1.00 0.00 H new ATOM 227 N LYS A 17 0.874 6.765 -5.947 1.00 0.00 N ATOM 228 CA LYS A 17 2.004 6.927 -6.913 1.00 0.00 C ATOM 229 C LYS A 17 3.324 7.152 -6.174 1.00 0.00 C ATOM 230 O LYS A 17 4.106 8.015 -6.524 1.00 0.00 O ATOM 231 CB LYS A 17 1.641 8.150 -7.756 1.00 0.00 C ATOM 232 CG LYS A 17 2.785 8.460 -8.724 1.00 0.00 C ATOM 233 CD LYS A 17 2.217 8.715 -10.123 1.00 0.00 C ATOM 234 CE LYS A 17 2.912 7.795 -11.130 1.00 0.00 C ATOM 235 NZ LYS A 17 2.422 6.427 -10.802 1.00 0.00 N ATOM 0 H LYS A 17 0.321 7.605 -5.779 1.00 0.00 H new ATOM 0 HA LYS A 17 2.142 6.037 -7.526 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.722 7.963 -8.311 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.454 9.008 -7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.339 9.333 -8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.488 7.627 -8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.142 8.534 -10.130 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.366 9.758 -10.403 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.661 8.069 -12.155 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.996 7.858 -11.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.424 5.842 -11.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.045 5.997 -10.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.454 6.486 -10.425 1.00 0.00 H new ATOM 249 N HIS A 18 3.581 6.372 -5.167 1.00 0.00 N ATOM 250 CA HIS A 18 4.857 6.519 -4.408 1.00 0.00 C ATOM 251 C HIS A 18 5.137 5.246 -3.610 1.00 0.00 C ATOM 252 O HIS A 18 6.267 4.823 -3.466 1.00 0.00 O ATOM 253 CB HIS A 18 4.637 7.697 -3.457 1.00 0.00 C ATOM 254 CG HIS A 18 4.773 8.992 -4.211 1.00 0.00 C ATOM 255 ND1 HIS A 18 5.716 9.441 -5.102 1.00 0.00 N flip ATOM 256 CD2 HIS A 18 3.855 10.022 -4.081 1.00 0.00 C flip ATOM 257 CE1 HIS A 18 5.393 10.728 -5.519 1.00 0.00 C flip ATOM 258 NE2 HIS A 18 4.263 11.031 -4.874 1.00 0.00 N flip ATOM 0 H HIS A 18 2.962 5.634 -4.832 1.00 0.00 H new ATOM 0 HA HIS A 18 5.707 6.687 -5.069 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.648 7.631 -3.004 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.362 7.661 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.973 10.016 -3.457 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.938 11.349 -6.214 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.769 11.918 -4.970 1.00 0.00 H new ATOM 266 N LEU A 19 4.111 4.642 -3.077 1.00 0.00 N ATOM 267 CA LEU A 19 4.305 3.409 -2.267 1.00 0.00 C ATOM 268 C LEU A 19 4.487 2.181 -3.159 1.00 0.00 C ATOM 269 O LEU A 19 4.142 2.181 -4.325 1.00 0.00 O ATOM 270 CB LEU A 19 3.031 3.288 -1.436 1.00 0.00 C ATOM 271 CG LEU A 19 3.059 4.341 -0.331 1.00 0.00 C ATOM 272 CD1 LEU A 19 2.005 5.413 -0.617 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.760 3.677 1.013 1.00 0.00 C ATOM 0 H LEU A 19 3.143 4.951 -3.169 1.00 0.00 H new ATOM 0 HA LEU A 19 5.201 3.466 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.154 3.428 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.956 2.290 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 19 4.045 4.804 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.026 6.164 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.219 5.887 -1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.018 4.952 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.780 4.428 1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.774 3.213 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.512 2.915 1.218 1.00 0.00 H new ATOM 285 N ALA A 20 5.030 1.133 -2.606 1.00 0.00 N ATOM 286 CA ALA A 20 5.250 -0.113 -3.388 1.00 0.00 C ATOM 287 C ALA A 20 4.788 -1.320 -2.568 1.00 0.00 C ATOM 288 O ALA A 20 5.439 -1.728 -1.627 1.00 0.00 O ATOM 289 CB ALA A 20 6.760 -0.166 -3.623 1.00 0.00 C ATOM 0 H ALA A 20 5.334 1.087 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 20 4.695 -0.128 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.008 -1.060 -4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.073 0.719 -4.177 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.277 -0.195 -2.664 1.00 0.00 H new ATOM 295 N CYS A 21 3.662 -1.883 -2.909 1.00 0.00 N ATOM 296 CA CYS A 21 3.151 -3.052 -2.144 1.00 0.00 C ATOM 297 C CYS A 21 4.233 -4.124 -2.015 1.00 0.00 C ATOM 298 O CYS A 21 4.723 -4.648 -2.996 1.00 0.00 O ATOM 299 CB CYS A 21 1.972 -3.572 -2.966 1.00 0.00 C ATOM 300 SG CYS A 21 1.072 -4.823 -2.016 1.00 0.00 S ATOM 0 H CYS A 21 3.074 -1.582 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 21 2.857 -2.784 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.306 -2.749 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.330 -4.000 -3.903 1.00 0.00 H new ATOM 305 N ARG A 22 4.608 -4.458 -0.811 1.00 0.00 N ATOM 306 CA ARG A 22 5.653 -5.501 -0.619 1.00 0.00 C ATOM 307 C ARG A 22 4.999 -6.830 -0.229 1.00 0.00 C ATOM 308 O ARG A 22 4.249 -6.908 0.727 1.00 0.00 O ATOM 309 CB ARG A 22 6.536 -4.977 0.515 1.00 0.00 C ATOM 310 CG ARG A 22 7.961 -5.503 0.336 1.00 0.00 C ATOM 311 CD ARG A 22 8.724 -4.594 -0.630 1.00 0.00 C ATOM 312 NE ARG A 22 10.074 -5.210 -0.750 1.00 0.00 N ATOM 313 CZ ARG A 22 10.222 -6.340 -1.385 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.338 -6.348 -2.685 1.00 0.00 N ATOM 315 NH2 ARG A 22 10.254 -7.462 -0.721 1.00 0.00 N ATOM 0 H ARG A 22 4.235 -4.053 0.048 1.00 0.00 H new ATOM 0 HA ARG A 22 6.230 -5.684 -1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.537 -3.887 0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.137 -5.296 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.471 -5.537 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.938 -6.522 -0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.227 -4.541 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.787 -3.575 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 22 10.884 -4.748 -0.336 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.313 -5.471 -3.205 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.454 -7.232 -3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.163 -7.456 0.295 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.370 -8.345 -1.218 1.00 0.00 H new ATOM 329 N SER A 23 5.272 -7.870 -0.974 1.00 0.00 N ATOM 330 CA SER A 23 4.669 -9.196 -0.671 1.00 0.00 C ATOM 331 C SER A 23 5.086 -9.675 0.722 1.00 0.00 C ATOM 332 O SER A 23 4.456 -10.534 1.306 1.00 0.00 O ATOM 333 CB SER A 23 5.218 -10.136 -1.743 1.00 0.00 C ATOM 334 OG SER A 23 6.531 -9.723 -2.100 1.00 0.00 O ATOM 0 H SER A 23 5.891 -7.854 -1.784 1.00 0.00 H new ATOM 0 HA SER A 23 3.580 -9.157 -0.676 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.235 -11.160 -1.371 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.570 -10.125 -2.619 1.00 0.00 H new ATOM 0 HG SER A 23 6.500 -9.227 -2.944 1.00 0.00 H new ATOM 340 N ASP A 24 6.141 -9.129 1.260 1.00 0.00 N ATOM 341 CA ASP A 24 6.590 -9.560 2.615 1.00 0.00 C ATOM 342 C ASP A 24 5.730 -8.885 3.685 1.00 0.00 C ATOM 343 O ASP A 24 6.217 -8.140 4.513 1.00 0.00 O ATOM 344 CB ASP A 24 8.043 -9.095 2.719 1.00 0.00 C ATOM 345 CG ASP A 24 8.084 -7.568 2.800 1.00 0.00 C ATOM 346 OD1 ASP A 24 7.161 -6.944 2.305 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.038 -7.049 3.355 1.00 0.00 O ATOM 0 H ASP A 24 6.711 -8.405 0.822 1.00 0.00 H new ATOM 0 HA ASP A 24 6.500 -10.636 2.762 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.513 -9.530 3.601 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.609 -9.439 1.854 1.00 0.00 H new ATOM 352 N GLY A 25 4.450 -9.138 3.667 1.00 0.00 N ATOM 353 CA GLY A 25 3.547 -8.513 4.673 1.00 0.00 C ATOM 354 C GLY A 25 2.381 -7.830 3.953 1.00 0.00 C ATOM 355 O GLY A 25 1.540 -7.206 4.570 1.00 0.00 O ATOM 0 H GLY A 25 3.990 -9.753 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.171 -9.270 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.097 -7.785 5.270 1.00 0.00 H new ATOM 359 N LYS A 26 2.322 -7.941 2.653 1.00 0.00 N ATOM 360 CA LYS A 26 1.210 -7.296 1.900 1.00 0.00 C ATOM 361 C LYS A 26 1.009 -5.860 2.390 1.00 0.00 C ATOM 362 O LYS A 26 -0.047 -5.503 2.875 1.00 0.00 O ATOM 363 CB LYS A 26 -0.024 -8.146 2.210 1.00 0.00 C ATOM 364 CG LYS A 26 0.105 -9.507 1.522 1.00 0.00 C ATOM 365 CD LYS A 26 -0.794 -10.524 2.228 1.00 0.00 C ATOM 366 CE LYS A 26 -2.261 -10.216 1.917 1.00 0.00 C ATOM 367 NZ LYS A 26 -2.875 -9.895 3.236 1.00 0.00 N ATOM 0 H LYS A 26 2.996 -8.450 2.081 1.00 0.00 H new ATOM 0 HA LYS A 26 1.409 -7.244 0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.125 -8.280 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.925 -7.637 1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.177 -9.424 0.472 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.142 -9.843 1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.546 -11.533 1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.625 -10.489 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.350 -9.378 1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.753 -11.069 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.882 -9.673 3.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.781 -10.713 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.391 -9.075 3.654 1.00 0.00 H new ATOM 381 N TYR A 27 2.013 -5.032 2.273 1.00 0.00 N ATOM 382 CA TYR A 27 1.865 -3.622 2.743 1.00 0.00 C ATOM 383 C TYR A 27 2.531 -2.651 1.760 1.00 0.00 C ATOM 384 O TYR A 27 3.626 -2.883 1.289 1.00 0.00 O ATOM 385 CB TYR A 27 2.559 -3.587 4.107 1.00 0.00 C ATOM 386 CG TYR A 27 4.056 -3.620 3.921 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.750 -2.443 3.614 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.752 -4.826 4.061 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.140 -2.474 3.448 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.141 -4.857 3.893 1.00 0.00 C ATOM 391 CZ TYR A 27 6.835 -3.681 3.588 1.00 0.00 C ATOM 392 OH TYR A 27 8.205 -3.713 3.425 1.00 0.00 O ATOM 0 H TYR A 27 2.922 -5.267 1.876 1.00 0.00 H new ATOM 0 HA TYR A 27 0.821 -3.317 2.811 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.271 -2.686 4.649 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.240 -4.437 4.710 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.213 -1.512 3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.217 -5.733 4.299 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.676 -1.567 3.212 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.677 -5.789 3.999 1.00 0.00 H new ATOM 0 HH TYR A 27 8.529 -4.628 3.557 1.00 0.00 H new ATOM 402 N CYS A 28 1.868 -1.568 1.439 1.00 0.00 N ATOM 403 CA CYS A 28 2.452 -0.585 0.476 1.00 0.00 C ATOM 404 C CYS A 28 3.427 0.365 1.176 1.00 0.00 C ATOM 405 O CYS A 28 3.100 0.999 2.159 1.00 0.00 O ATOM 406 CB CYS A 28 1.258 0.202 -0.067 1.00 0.00 C ATOM 407 SG CYS A 28 0.357 -0.804 -1.270 1.00 0.00 S ATOM 0 H CYS A 28 0.947 -1.322 1.803 1.00 0.00 H new ATOM 0 HA CYS A 28 3.015 -1.088 -0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.596 0.487 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.601 1.125 -0.535 1.00 0.00 H new ATOM 412 N ALA A 29 4.617 0.484 0.656 1.00 0.00 N ATOM 413 CA ALA A 29 5.619 1.410 1.264 1.00 0.00 C ATOM 414 C ALA A 29 6.459 2.042 0.149 1.00 0.00 C ATOM 415 O ALA A 29 7.023 1.352 -0.676 1.00 0.00 O ATOM 416 CB ALA A 29 6.485 0.536 2.174 1.00 0.00 C ATOM 0 H ALA A 29 4.942 -0.022 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 29 5.157 2.221 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.245 1.152 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.859 0.072 2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.969 -0.239 1.580 1.00 0.00 H new ATOM 422 N TRP A 30 6.532 3.346 0.102 1.00 0.00 N ATOM 423 CA TRP A 30 7.321 3.998 -0.984 1.00 0.00 C ATOM 424 C TRP A 30 8.814 3.946 -0.669 1.00 0.00 C ATOM 425 O TRP A 30 9.217 3.690 0.448 1.00 0.00 O ATOM 426 CB TRP A 30 6.817 5.444 -1.040 1.00 0.00 C ATOM 427 CG TRP A 30 6.974 6.085 0.296 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.138 6.183 0.971 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.963 6.728 1.127 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.908 6.827 2.166 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.585 7.189 2.310 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.581 6.953 0.973 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.864 7.849 3.307 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.854 7.617 1.975 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.495 8.063 3.138 1.00 0.00 C ATOM 0 H TRP A 30 6.084 3.982 0.761 1.00 0.00 H new ATOM 0 HA TRP A 30 7.193 3.494 -1.942 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.375 6.004 -1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.770 5.462 -1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.095 5.816 0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.630 7.014 2.862 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.078 6.613 0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.362 8.191 4.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.795 7.785 1.848 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.930 8.573 3.904 1.00 0.00 H new ATOM 446 N ASP A 31 9.639 4.179 -1.651 1.00 0.00 N ATOM 447 CA ASP A 31 11.110 4.135 -1.417 1.00 0.00 C ATOM 448 C ASP A 31 11.704 5.544 -1.497 1.00 0.00 C ATOM 449 O ASP A 31 12.904 5.725 -1.441 1.00 0.00 O ATOM 450 CB ASP A 31 11.662 3.258 -2.541 1.00 0.00 C ATOM 451 CG ASP A 31 11.394 3.928 -3.889 1.00 0.00 C ATOM 452 OD1 ASP A 31 10.233 4.068 -4.239 1.00 0.00 O ATOM 453 OD2 ASP A 31 12.354 4.289 -4.550 1.00 0.00 O ATOM 0 H ASP A 31 9.358 4.398 -2.607 1.00 0.00 H new ATOM 0 HA ASP A 31 11.359 3.742 -0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 31 12.733 3.105 -2.405 1.00 0.00 H new ATOM 0 HB3 ASP A 31 11.194 2.274 -2.512 1.00 0.00 H new ATOM 458 N GLY A 32 10.876 6.543 -1.632 1.00 0.00 N ATOM 459 CA GLY A 32 11.399 7.936 -1.719 1.00 0.00 C ATOM 460 C GLY A 32 11.485 8.356 -3.188 1.00 0.00 C ATOM 461 O GLY A 32 11.791 7.560 -4.054 1.00 0.00 O ATOM 0 H GLY A 32 9.861 6.455 -1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.746 8.616 -1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.383 7.996 -1.254 1.00 0.00 H new ATOM 465 N THR A 33 11.218 9.600 -3.478 1.00 0.00 N ATOM 466 CA THR A 33 11.284 10.067 -4.893 1.00 0.00 C ATOM 467 C THR A 33 12.580 10.842 -5.136 1.00 0.00 C ATOM 468 O THR A 33 13.392 10.473 -5.959 1.00 0.00 O ATOM 469 CB THR A 33 10.071 10.981 -5.067 1.00 0.00 C ATOM 470 OG1 THR A 33 9.664 11.472 -3.796 1.00 0.00 O ATOM 471 CG2 THR A 33 8.924 10.196 -5.703 1.00 0.00 C ATOM 0 H THR A 33 10.957 10.313 -2.797 1.00 0.00 H new ATOM 0 HA THR A 33 11.274 9.238 -5.601 1.00 0.00 H new ATOM 0 HB THR A 33 10.337 11.818 -5.713 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.887 12.060 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.060 10.849 -5.826 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.237 9.820 -6.677 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.656 9.358 -5.060 1.00 0.00 H new ATOM 479 N PHE A 34 12.775 11.914 -4.424 1.00 0.00 N ATOM 480 CA PHE A 34 14.017 12.719 -4.610 1.00 0.00 C ATOM 481 C PHE A 34 15.155 12.139 -3.765 1.00 0.00 C ATOM 482 CB PHE A 34 13.655 14.124 -4.128 1.00 0.00 C ATOM 483 CG PHE A 34 13.085 14.921 -5.277 1.00 0.00 C ATOM 484 CD1 PHE A 34 11.879 14.531 -5.871 1.00 0.00 C ATOM 485 CD2 PHE A 34 13.763 16.052 -5.747 1.00 0.00 C ATOM 486 CE1 PHE A 34 11.350 15.272 -6.936 1.00 0.00 C ATOM 487 CE2 PHE A 34 13.235 16.793 -6.812 1.00 0.00 C ATOM 488 CZ PHE A 34 12.029 16.403 -7.406 1.00 0.00 C ATOM 0 H PHE A 34 12.129 12.270 -3.720 1.00 0.00 H new ATOM 0 HA PHE A 34 14.358 12.718 -5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.929 14.066 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 34 14.539 14.622 -3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 34 11.356 13.658 -5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.693 16.353 -5.288 1.00 0.00 H new ATOM 0 HE1 PHE A 34 10.419 14.971 -7.394 1.00 0.00 H new ATOM 0 HE2 PHE A 34 13.758 17.665 -7.175 1.00 0.00 H new ATOM 0 HZ PHE A 34 11.622 16.975 -8.227 1.00 0.00 H new TER 498 PHE A 34