USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 12 CYS SG : rot 178:sc= -0.899 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -0.688 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.38 K(o=-5,f=-6.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.05 K(o=-5,f=-7!) USER MOD Set 2.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 32:sc= 0.145 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -8.9! C(o=-9.8!,f=-8.9!) USER MOD Single : A 14 MET CE :methyl 161:sc= -0.0289 (180deg=-0.485) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.64) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -137:sc= -4.2! (180deg=-4.91!) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.228 -8.570 -5.409 1.00 0.00 N ATOM 89 CA THR A 9 -9.726 -7.988 -4.170 1.00 0.00 C ATOM 90 C THR A 9 -8.454 -7.186 -4.416 1.00 0.00 C ATOM 91 O THR A 9 -7.475 -7.704 -4.954 1.00 0.00 O ATOM 92 CB THR A 9 -9.440 -9.074 -3.115 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.599 -9.892 -2.927 1.00 0.00 O ATOM 94 CG2 THR A 9 -9.034 -8.446 -1.790 1.00 0.00 C ATOM 0 HA THR A 9 -10.504 -7.323 -3.794 1.00 0.00 H new ATOM 0 HB THR A 9 -8.616 -9.691 -3.474 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.094 -9.957 -3.770 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.837 -9.231 -1.060 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.134 -7.848 -1.931 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.840 -7.808 -1.428 1.00 0.00 H new ATOM 102 N HIS A 10 -8.473 -5.918 -4.018 1.00 0.00 N ATOM 103 CA HIS A 10 -7.319 -5.043 -4.194 1.00 0.00 C ATOM 104 C HIS A 10 -6.084 -5.632 -3.519 1.00 0.00 C ATOM 105 O HIS A 10 -5.976 -5.634 -2.292 1.00 0.00 O ATOM 106 CB HIS A 10 -7.613 -3.655 -3.625 1.00 0.00 C ATOM 107 CG HIS A 10 -9.038 -3.227 -3.796 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.075 -3.232 -2.926 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -9.535 -2.722 -4.979 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -11.168 -2.734 -3.592 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.816 -2.434 -4.829 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.275 -5.473 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.120 -4.954 -5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.365 -3.646 -2.564 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.963 -2.927 -4.111 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.966 -2.583 -5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -12.155 -2.608 -3.172 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -11.429 -2.046 -5.546 1.00 0.00 H new ATOM 119 N LEU A 11 -5.155 -6.130 -4.327 1.00 0.00 N ATOM 120 CA LEU A 11 -3.927 -6.722 -3.808 1.00 0.00 C ATOM 121 C LEU A 11 -2.727 -5.825 -4.093 1.00 0.00 C ATOM 122 O LEU A 11 -2.685 -5.130 -5.109 1.00 0.00 O ATOM 123 CB LEU A 11 -3.703 -8.104 -4.424 1.00 0.00 C ATOM 124 CG LEU A 11 -2.275 -8.646 -4.358 1.00 0.00 C ATOM 125 CD1 LEU A 11 -1.969 -9.176 -2.966 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.067 -9.733 -5.403 1.00 0.00 C ATOM 0 H LEU A 11 -5.229 -6.136 -5.344 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.031 -6.825 -2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.363 -8.813 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.008 -8.067 -5.470 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.587 -7.828 -4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.948 -9.558 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.075 -8.371 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.664 -9.980 -2.722 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.045 -10.107 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.764 -10.551 -5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.243 -9.321 -6.397 1.00 0.00 H new ATOM 138 N CYS A 12 -1.751 -5.847 -3.192 1.00 0.00 N ATOM 139 CA CYS A 12 -0.548 -5.037 -3.347 1.00 0.00 C ATOM 140 C CYS A 12 0.629 -5.894 -3.803 1.00 0.00 C ATOM 141 O CYS A 12 1.188 -6.665 -3.023 1.00 0.00 O ATOM 142 CB CYS A 12 -0.204 -4.339 -2.029 1.00 0.00 C ATOM 143 SG CYS A 12 1.056 -3.034 -2.186 1.00 0.00 S ATOM 0 H CYS A 12 -1.769 -6.417 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.744 -4.283 -4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.113 -3.904 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.148 -5.085 -1.316 1.00 0.00 H new ATOM 0 HG CYS A 12 1.249 -2.476 -1.028 1.00 0.00 H new ATOM 148 N ASP A 13 1.000 -5.753 -5.071 1.00 0.00 N ATOM 149 CA ASP A 13 2.112 -6.512 -5.632 1.00 0.00 C ATOM 150 C ASP A 13 3.440 -6.048 -5.041 1.00 0.00 C ATOM 151 O ASP A 13 4.453 -6.738 -5.149 1.00 0.00 O ATOM 152 CB ASP A 13 2.139 -6.369 -7.154 1.00 0.00 C ATOM 153 CG ASP A 13 0.765 -6.529 -7.775 1.00 0.00 C ATOM 154 OD1 ASP A 13 -0.114 -5.687 -7.497 1.00 0.00 O ATOM 155 OD2 ASP A 13 0.568 -7.498 -8.539 1.00 0.00 O ATOM 0 H ASP A 13 0.547 -5.120 -5.730 1.00 0.00 H new ATOM 0 HA ASP A 13 1.968 -7.562 -5.376 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.542 -5.391 -7.417 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.814 -7.115 -7.574 1.00 0.00 H new ATOM 160 N MET A 14 3.427 -4.874 -4.419 1.00 0.00 N ATOM 161 CA MET A 14 4.630 -4.318 -3.812 1.00 0.00 C ATOM 162 C MET A 14 5.125 -5.206 -2.674 1.00 0.00 C ATOM 163 O MET A 14 6.297 -5.581 -2.631 1.00 0.00 O ATOM 164 CB MET A 14 4.358 -2.905 -3.291 1.00 0.00 C ATOM 165 CG MET A 14 3.819 -1.960 -4.351 1.00 0.00 C ATOM 166 SD MET A 14 5.126 -1.086 -5.234 1.00 0.00 S ATOM 167 CE MET A 14 4.630 0.615 -4.977 1.00 0.00 C ATOM 0 H MET A 14 2.597 -4.289 -4.322 1.00 0.00 H new ATOM 0 HA MET A 14 5.405 -4.272 -4.577 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.644 -2.961 -2.469 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.281 -2.493 -2.884 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.219 -2.525 -5.065 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.155 -1.234 -3.881 1.00 0.00 H new ATOM 0 HE1 MET A 14 5.480 1.273 -5.156 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.825 0.867 -5.667 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.283 0.742 -3.952 1.00 0.00 H new ATOM 177 N CYS A 15 4.225 -5.537 -1.754 1.00 0.00 N ATOM 178 CA CYS A 15 4.570 -6.380 -0.616 1.00 0.00 C ATOM 179 C CYS A 15 3.763 -7.676 -0.634 1.00 0.00 C ATOM 180 O CYS A 15 4.277 -8.744 -0.307 1.00 0.00 O ATOM 181 CB CYS A 15 4.322 -5.630 0.694 1.00 0.00 C ATOM 182 SG CYS A 15 2.625 -4.994 0.877 1.00 0.00 S ATOM 0 H CYS A 15 3.251 -5.234 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 15 5.628 -6.631 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.541 -6.296 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.020 -4.796 0.760 1.00 0.00 H new ATOM 0 HG CYS A 15 2.256 -4.418 -0.228 1.00 0.00 H new ATOM 187 N GLY A 16 2.495 -7.571 -1.020 1.00 0.00 N ATOM 188 CA GLY A 16 1.638 -8.741 -1.074 1.00 0.00 C ATOM 189 C GLY A 16 0.513 -8.682 -0.060 1.00 0.00 C ATOM 190 O GLY A 16 0.169 -9.691 0.557 1.00 0.00 O ATOM 0 H GLY A 16 2.046 -6.698 -1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.216 -8.833 -2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.236 -9.635 -0.897 1.00 0.00 H new ATOM 194 N LYS A 17 -0.062 -7.497 0.116 1.00 0.00 N ATOM 195 CA LYS A 17 -1.155 -7.310 1.063 1.00 0.00 C ATOM 196 C LYS A 17 -2.495 -7.233 0.339 1.00 0.00 C ATOM 197 O LYS A 17 -2.592 -6.672 -0.753 1.00 0.00 O ATOM 198 CB LYS A 17 -0.933 -6.037 1.883 1.00 0.00 C ATOM 199 CG LYS A 17 -0.008 -6.233 3.071 1.00 0.00 C ATOM 200 CD LYS A 17 -0.313 -5.244 4.184 1.00 0.00 C ATOM 201 CE LYS A 17 0.325 -5.670 5.498 1.00 0.00 C ATOM 202 NZ LYS A 17 1.803 -5.490 5.482 1.00 0.00 N ATOM 0 H LYS A 17 0.211 -6.651 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.173 -8.169 1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.519 -5.265 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.896 -5.672 2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.110 -7.250 3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.027 -6.114 2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.052 -4.256 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.392 -5.160 4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.103 -5.088 6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.089 -6.716 5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.199 -5.792 6.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.214 -6.065 4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.029 -4.488 5.321 1.00 0.00 H new ATOM 216 N LYS A 18 -3.528 -7.800 0.953 1.00 0.00 N ATOM 217 CA LYS A 18 -4.864 -7.795 0.369 1.00 0.00 C ATOM 218 C LYS A 18 -5.774 -6.813 1.102 1.00 0.00 C ATOM 219 O LYS A 18 -5.769 -6.746 2.331 1.00 0.00 O ATOM 220 CB LYS A 18 -5.469 -9.199 0.416 1.00 0.00 C ATOM 221 CG LYS A 18 -5.196 -10.021 -0.832 1.00 0.00 C ATOM 222 CD LYS A 18 -5.434 -11.502 -0.588 1.00 0.00 C ATOM 223 CE LYS A 18 -5.235 -12.315 -1.858 1.00 0.00 C ATOM 224 NZ LYS A 18 -3.795 -12.583 -2.125 1.00 0.00 N ATOM 0 H LYS A 18 -3.465 -8.270 1.856 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.778 -7.478 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.073 -9.728 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.547 -9.117 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.838 -9.677 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.166 -9.865 -1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.752 -11.859 0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.447 -11.652 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.770 -13.261 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.668 -11.780 -2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.634 -12.625 -3.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.218 -11.821 -1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.525 -13.491 -1.695 1.00 0.00 H new ATOM 238 N PHE A 19 -6.554 -6.055 0.339 1.00 0.00 N ATOM 239 CA PHE A 19 -7.470 -5.078 0.916 1.00 0.00 C ATOM 240 C PHE A 19 -8.888 -5.286 0.393 1.00 0.00 C ATOM 241 O PHE A 19 -9.089 -5.861 -0.677 1.00 0.00 O ATOM 242 CB PHE A 19 -7.000 -3.657 0.597 1.00 0.00 C ATOM 243 CG PHE A 19 -5.623 -3.351 1.113 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.521 -4.045 0.639 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.430 -2.369 2.072 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.252 -3.766 1.112 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.164 -2.085 2.548 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.074 -2.785 2.068 1.00 0.00 C ATOM 0 H PHE A 19 -6.570 -6.098 -0.680 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.477 -5.218 1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.015 -3.512 -0.483 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.706 -2.945 1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.655 -4.813 -0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.279 -1.819 2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.401 -4.314 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.027 -1.317 3.294 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.084 -2.566 2.440 1.00 0.00 H new ATOM 258 N LYS A 20 -9.868 -4.814 1.155 1.00 0.00 N ATOM 259 CA LYS A 20 -11.269 -4.947 0.770 1.00 0.00 C ATOM 260 C LYS A 20 -11.678 -3.831 -0.186 1.00 0.00 C ATOM 261 O LYS A 20 -12.469 -4.047 -1.104 1.00 0.00 O ATOM 262 CB LYS A 20 -12.164 -4.924 2.011 1.00 0.00 C ATOM 263 CG LYS A 20 -12.040 -3.649 2.827 1.00 0.00 C ATOM 264 CD LYS A 20 -12.950 -3.674 4.044 1.00 0.00 C ATOM 265 CE LYS A 20 -14.401 -3.427 3.661 1.00 0.00 C ATOM 266 NZ LYS A 20 -14.673 -1.981 3.426 1.00 0.00 N ATOM 0 H LYS A 20 -9.719 -4.336 2.043 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.391 -5.902 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.202 -5.048 1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.915 -5.776 2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.006 -3.520 3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.289 -2.791 2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.864 -4.639 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.627 -2.915 4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.641 -3.993 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.054 -3.796 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.672 -1.853 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.468 -1.444 4.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.068 -1.635 2.654 1.00 0.00 H new ATOM 280 N SER A 21 -11.134 -2.639 0.035 1.00 0.00 N ATOM 281 CA SER A 21 -11.444 -1.489 -0.806 1.00 0.00 C ATOM 282 C SER A 21 -10.167 -0.830 -1.319 1.00 0.00 C ATOM 283 O SER A 21 -9.064 -1.172 -0.894 1.00 0.00 O ATOM 284 CB SER A 21 -12.280 -0.471 -0.027 1.00 0.00 C ATOM 285 OG SER A 21 -13.557 -0.997 0.292 1.00 0.00 O ATOM 0 H SER A 21 -10.476 -2.444 0.790 1.00 0.00 H new ATOM 0 HA SER A 21 -12.019 -1.841 -1.662 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.759 -0.192 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.395 0.438 -0.617 1.00 0.00 H new ATOM 0 HG SER A 21 -14.071 -0.328 0.791 1.00 0.00 H new ATOM 291 N LYS A 22 -10.326 0.118 -2.236 1.00 0.00 N ATOM 292 CA LYS A 22 -9.188 0.828 -2.807 1.00 0.00 C ATOM 293 C LYS A 22 -8.651 1.871 -1.832 1.00 0.00 C ATOM 294 O LYS A 22 -7.480 1.841 -1.458 1.00 0.00 O ATOM 295 CB LYS A 22 -9.588 1.501 -4.122 1.00 0.00 C ATOM 296 CG LYS A 22 -9.385 0.621 -5.343 1.00 0.00 C ATOM 297 CD LYS A 22 -10.187 1.123 -6.532 1.00 0.00 C ATOM 298 CE LYS A 22 -9.631 0.591 -7.844 1.00 0.00 C ATOM 299 NZ LYS A 22 -8.461 1.383 -8.312 1.00 0.00 N ATOM 0 H LYS A 22 -11.232 0.412 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.400 0.101 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.636 1.794 -4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.008 2.416 -4.243 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.327 0.595 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.681 -0.402 -5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.228 0.817 -6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.175 2.213 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.337 -0.451 -7.718 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.412 0.612 -8.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.111 0.989 -9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.747 2.372 -8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.706 1.342 -7.598 1.00 0.00 H new ATOM 313 N GLY A 23 -9.518 2.793 -1.423 1.00 0.00 N ATOM 314 CA GLY A 23 -9.112 3.832 -0.494 1.00 0.00 C ATOM 315 C GLY A 23 -8.154 3.322 0.563 1.00 0.00 C ATOM 316 O GLY A 23 -7.062 3.864 0.737 1.00 0.00 O ATOM 0 H GLY A 23 -10.493 2.839 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.640 4.645 -1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.996 4.247 -0.009 1.00 0.00 H new ATOM 320 N THR A 24 -8.563 2.276 1.275 1.00 0.00 N ATOM 321 CA THR A 24 -7.735 1.694 2.324 1.00 0.00 C ATOM 322 C THR A 24 -6.366 1.295 1.785 1.00 0.00 C ATOM 323 O THR A 24 -5.338 1.574 2.404 1.00 0.00 O ATOM 324 CB THR A 24 -8.408 0.459 2.951 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.708 0.804 3.440 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.564 -0.099 4.088 1.00 0.00 C ATOM 0 H THR A 24 -9.463 1.815 1.144 1.00 0.00 H new ATOM 0 HA THR A 24 -7.612 2.459 3.091 1.00 0.00 H new ATOM 0 HB THR A 24 -8.502 -0.306 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.129 0.013 3.835 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.060 -0.971 4.515 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.585 -0.389 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.442 0.663 4.858 1.00 0.00 H new ATOM 334 N LEU A 25 -6.358 0.640 0.629 1.00 0.00 N ATOM 335 CA LEU A 25 -5.114 0.203 0.005 1.00 0.00 C ATOM 336 C LEU A 25 -4.234 1.397 -0.349 1.00 0.00 C ATOM 337 O LEU A 25 -3.022 1.375 -0.131 1.00 0.00 O ATOM 338 CB LEU A 25 -5.412 -0.617 -1.251 1.00 0.00 C ATOM 339 CG LEU A 25 -4.291 -0.684 -2.289 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.184 -1.617 -1.821 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.838 -1.136 -3.636 1.00 0.00 C ATOM 0 H LEU A 25 -7.199 0.400 0.105 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.577 -0.421 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.660 -1.634 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.299 -0.202 -1.730 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.870 0.315 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.395 -1.652 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.773 -1.251 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.590 -2.618 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.027 -1.178 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.285 -2.125 -3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.594 -0.429 -3.977 1.00 0.00 H new ATOM 353 N LYS A 26 -4.851 2.439 -0.896 1.00 0.00 N ATOM 354 CA LYS A 26 -4.125 3.644 -1.278 1.00 0.00 C ATOM 355 C LYS A 26 -3.264 4.150 -0.125 1.00 0.00 C ATOM 356 O LYS A 26 -2.067 4.383 -0.288 1.00 0.00 O ATOM 357 CB LYS A 26 -5.104 4.736 -1.716 1.00 0.00 C ATOM 358 CG LYS A 26 -4.449 6.091 -1.924 1.00 0.00 C ATOM 359 CD LYS A 26 -5.467 7.146 -2.326 1.00 0.00 C ATOM 360 CE LYS A 26 -6.300 7.598 -1.136 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.611 8.655 -0.346 1.00 0.00 N ATOM 0 H LYS A 26 -5.853 2.473 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.471 3.395 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.587 4.429 -2.644 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.888 4.832 -0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.948 6.399 -1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.682 6.011 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.952 8.004 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.122 6.745 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.260 7.975 -1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.509 6.743 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.211 8.936 0.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.706 8.287 0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.434 9.481 -0.952 1.00 0.00 H new ATOM 375 N SER A 27 -3.882 4.316 1.040 1.00 0.00 N ATOM 376 CA SER A 27 -3.173 4.796 2.220 1.00 0.00 C ATOM 377 C SER A 27 -1.947 3.934 2.506 1.00 0.00 C ATOM 378 O SER A 27 -0.911 4.433 2.946 1.00 0.00 O ATOM 379 CB SER A 27 -4.103 4.798 3.435 1.00 0.00 C ATOM 380 OG SER A 27 -5.219 5.646 3.221 1.00 0.00 O ATOM 0 H SER A 27 -4.872 4.125 1.192 1.00 0.00 H new ATOM 0 HA SER A 27 -2.841 5.816 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.446 3.783 3.636 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.554 5.129 4.317 1.00 0.00 H new ATOM 0 HG SER A 27 -5.799 5.629 4.011 1.00 0.00 H new ATOM 386 N HIS A 28 -2.073 2.635 2.252 1.00 0.00 N ATOM 387 CA HIS A 28 -0.976 1.701 2.480 1.00 0.00 C ATOM 388 C HIS A 28 0.104 1.861 1.415 1.00 0.00 C ATOM 389 O HIS A 28 1.266 2.124 1.727 1.00 0.00 O ATOM 390 CB HIS A 28 -1.495 0.263 2.485 1.00 0.00 C ATOM 391 CG HIS A 28 -0.451 -0.751 2.133 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.307 -1.411 3.078 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.042 -1.220 0.931 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.139 -2.240 2.472 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.947 -2.143 1.169 1.00 0.00 N ATOM 0 H HIS A 28 -2.924 2.206 1.888 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.538 1.924 3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.895 0.033 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.322 0.181 1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.236 -1.280 4.087 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.422 -0.924 -0.035 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.854 -2.886 2.959 1.00 0.00 H new ATOM 403 N LYS A 29 -0.286 1.700 0.155 1.00 0.00 N ATOM 404 CA LYS A 29 0.648 1.826 -0.958 1.00 0.00 C ATOM 405 C LYS A 29 1.567 3.028 -0.763 1.00 0.00 C ATOM 406 O LYS A 29 2.791 2.901 -0.810 1.00 0.00 O ATOM 407 CB LYS A 29 -0.114 1.962 -2.278 1.00 0.00 C ATOM 408 CG LYS A 29 -0.501 0.630 -2.896 1.00 0.00 C ATOM 409 CD LYS A 29 -1.024 0.803 -4.313 1.00 0.00 C ATOM 410 CE LYS A 29 -0.756 -0.431 -5.160 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.871 -1.415 -5.074 1.00 0.00 N ATOM 0 H LYS A 29 -1.243 1.482 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 29 1.260 0.924 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.016 2.550 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.500 2.517 -2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.364 -0.033 -2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.263 0.151 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.096 1.001 -4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.552 1.671 -4.773 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.613 -0.134 -6.199 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.171 -0.902 -4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.481 -2.374 -4.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.462 -1.198 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.450 -1.360 -5.936 1.00 0.00 H new ATOM 425 N LEU A 30 0.969 4.194 -0.544 1.00 0.00 N ATOM 426 CA LEU A 30 1.734 5.420 -0.340 1.00 0.00 C ATOM 427 C LEU A 30 2.995 5.146 0.473 1.00 0.00 C ATOM 428 O LEU A 30 4.063 5.686 0.183 1.00 0.00 O ATOM 429 CB LEU A 30 0.874 6.469 0.367 1.00 0.00 C ATOM 430 CG LEU A 30 -0.316 7.008 -0.428 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.277 7.750 0.488 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.161 7.916 -1.552 1.00 0.00 C ATOM 0 H LEU A 30 -0.043 4.317 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 30 2.031 5.801 -1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.500 6.037 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.513 7.309 0.641 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.846 6.164 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.118 8.127 -0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.644 7.071 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.759 8.585 0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.699 8.290 -2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.715 8.755 -1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.809 7.354 -2.224 1.00 0.00 H new ATOM 444 N LEU A 31 2.864 4.303 1.491 1.00 0.00 N ATOM 445 CA LEU A 31 3.993 3.955 2.347 1.00 0.00 C ATOM 446 C LEU A 31 5.190 3.508 1.513 1.00 0.00 C ATOM 447 O LEU A 31 6.314 3.963 1.728 1.00 0.00 O ATOM 448 CB LEU A 31 3.596 2.847 3.324 1.00 0.00 C ATOM 449 CG LEU A 31 2.414 3.155 4.243 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.758 1.868 4.719 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.865 3.996 5.428 1.00 0.00 C ATOM 0 H LEU A 31 1.987 3.848 1.744 1.00 0.00 H new ATOM 0 HA LEU A 31 4.277 4.843 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.360 1.951 2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.460 2.610 3.944 1.00 0.00 H new ATOM 0 HG LEU A 31 1.678 3.726 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.919 2.107 5.372 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.399 1.303 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.486 1.270 5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.011 4.206 6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.621 3.451 5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.287 4.934 5.068 1.00 0.00 H new ATOM 463 N HIS A 32 4.941 2.616 0.559 1.00 0.00 N ATOM 464 CA HIS A 32 5.998 2.110 -0.309 1.00 0.00 C ATOM 465 C HIS A 32 6.785 3.258 -0.933 1.00 0.00 C ATOM 466 O HIS A 32 8.016 3.250 -0.940 1.00 0.00 O ATOM 467 CB HIS A 32 5.405 1.227 -1.408 1.00 0.00 C ATOM 468 CG HIS A 32 5.045 -0.150 -0.940 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.982 -1.132 -0.700 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.841 -0.706 -0.667 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.371 -2.233 -0.301 1.00 0.00 C ATOM 472 NE2 HIS A 32 4.071 -2.001 -0.272 1.00 0.00 N ATOM 0 H HIS A 32 4.017 2.229 0.368 1.00 0.00 H new ATOM 0 HA HIS A 32 6.679 1.514 0.299 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.514 1.710 -1.810 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.121 1.148 -2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.879 -0.221 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.852 -3.165 -0.042 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.354 -2.674 -0.000 1.00 0.00 H new