USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 26 LYS NZ :NH3+ -127:sc=0.000149 (180deg=-0.0233) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.75 X(o=-1.7,f=-1.7!) USER MOD Set 2.1: A 15 CYS SG : rot -110:sc= 0.208 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= -0.217 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.835 K(o=-4.9,f=-8.3!) USER MOD Set 2.4: A 32 GLN : amide:sc= -0.061 K(o=-4.9,f=-6.5!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -4 K(o=-4.9,f=-5.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0405 (180deg=-0.283) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 30 GLN : amide:sc= -3.8! C(o=-3.8!,f=-6.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.804 -7.381 -2.060 1.00 0.00 N ATOM 144 CA ARG A 12 -7.215 -6.461 -1.095 1.00 0.00 C ATOM 145 C ARG A 12 -6.178 -5.562 -1.762 1.00 0.00 C ATOM 146 O ARG A 12 -5.323 -6.034 -2.512 1.00 0.00 O ATOM 147 CB ARG A 12 -6.567 -7.239 0.053 1.00 0.00 C ATOM 148 CG ARG A 12 -5.274 -7.935 -0.337 1.00 0.00 C ATOM 149 CD ARG A 12 -4.605 -8.583 0.866 1.00 0.00 C ATOM 150 NE ARG A 12 -3.526 -9.484 0.472 1.00 0.00 N ATOM 151 CZ ARG A 12 -2.593 -9.923 1.310 1.00 0.00 C ATOM 152 NH1 ARG A 12 -2.608 -9.546 2.581 1.00 0.00 N ATOM 153 NH2 ARG A 12 -1.642 -10.742 0.877 1.00 0.00 N ATOM 0 HA ARG A 12 -8.012 -5.833 -0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.367 -6.554 0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.274 -7.983 0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.481 -8.694 -1.092 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.593 -7.214 -0.789 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.209 -7.808 1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.348 -9.137 1.440 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.486 -9.793 -0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.337 -8.917 2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.890 -9.885 3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.627 -11.035 -0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.926 -11.078 1.521 1.00 0.00 H new ATOM 167 N TYR A 13 -6.261 -4.266 -1.486 1.00 0.00 N ATOM 168 CA TYR A 13 -5.333 -3.300 -2.062 1.00 0.00 C ATOM 169 C TYR A 13 -3.946 -3.440 -1.440 1.00 0.00 C ATOM 170 O TYR A 13 -3.814 -3.661 -0.237 1.00 0.00 O ATOM 171 CB TYR A 13 -5.854 -1.877 -1.859 1.00 0.00 C ATOM 172 CG TYR A 13 -7.341 -1.736 -2.095 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.255 -2.044 -1.096 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.830 -1.295 -3.318 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.615 -1.918 -1.309 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.188 -1.164 -3.539 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.076 -1.478 -2.532 1.00 0.00 C ATOM 178 OH TYR A 13 -11.429 -1.350 -2.747 1.00 0.00 O ATOM 0 H TYR A 13 -6.962 -3.859 -0.866 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.255 -3.502 -3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.624 -1.557 -0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.323 -1.205 -2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.897 -2.388 -0.137 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.137 -1.050 -4.110 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.313 -2.163 -0.522 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.552 -0.818 -4.495 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.586 -1.028 -3.659 1.00 0.00 H new ATOM 188 N GLU A 14 -2.917 -3.309 -2.271 1.00 0.00 N ATOM 189 CA GLU A 14 -1.540 -3.421 -1.804 1.00 0.00 C ATOM 190 C GLU A 14 -0.721 -2.206 -2.229 1.00 0.00 C ATOM 191 O GLU A 14 -0.978 -1.604 -3.272 1.00 0.00 O ATOM 192 CB GLU A 14 -0.896 -4.699 -2.345 1.00 0.00 C ATOM 193 CG GLU A 14 -1.084 -5.906 -1.441 1.00 0.00 C ATOM 194 CD GLU A 14 -0.670 -7.204 -2.106 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.434 -7.245 -2.688 1.00 0.00 O ATOM 196 OE2 GLU A 14 -1.450 -8.177 -2.046 1.00 0.00 O ATOM 0 H GLU A 14 -3.010 -3.125 -3.270 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.555 -3.464 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.317 -4.921 -3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.171 -4.526 -2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.502 -5.767 -0.530 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.130 -5.973 -1.143 1.00 0.00 H new ATOM 203 N CYS A 15 0.267 -1.851 -1.414 1.00 0.00 N ATOM 204 CA CYS A 15 1.124 -0.708 -1.704 1.00 0.00 C ATOM 205 C CYS A 15 2.341 -1.134 -2.520 1.00 0.00 C ATOM 206 O CYS A 15 3.017 -2.107 -2.185 1.00 0.00 O ATOM 207 CB CYS A 15 1.576 -0.040 -0.403 1.00 0.00 C ATOM 208 SG CYS A 15 1.917 1.742 -0.561 1.00 0.00 S ATOM 0 H CYS A 15 0.494 -2.339 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 15 0.548 0.007 -2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.806 -0.186 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.475 -0.541 -0.044 1.00 0.00 H new ATOM 0 HG CYS A 15 3.196 1.951 -0.452 1.00 0.00 H new ATOM 213 N SER A 16 2.615 -0.397 -3.592 1.00 0.00 N ATOM 214 CA SER A 16 3.748 -0.700 -4.458 1.00 0.00 C ATOM 215 C SER A 16 4.978 0.103 -4.045 1.00 0.00 C ATOM 216 O SER A 16 5.835 0.417 -4.870 1.00 0.00 O ATOM 217 CB SER A 16 3.396 -0.401 -5.917 1.00 0.00 C ATOM 218 OG SER A 16 3.187 0.986 -6.117 1.00 0.00 O ATOM 0 H SER A 16 2.068 0.414 -3.881 1.00 0.00 H new ATOM 0 HA SER A 16 3.977 -1.761 -4.357 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.199 -0.748 -6.567 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.498 -0.952 -6.198 1.00 0.00 H new ATOM 0 HG SER A 16 2.965 1.151 -7.057 1.00 0.00 H new ATOM 224 N LYS A 17 5.057 0.432 -2.760 1.00 0.00 N ATOM 225 CA LYS A 17 6.181 1.197 -2.234 1.00 0.00 C ATOM 226 C LYS A 17 6.695 0.585 -0.934 1.00 0.00 C ATOM 227 O LYS A 17 7.903 0.471 -0.725 1.00 0.00 O ATOM 228 CB LYS A 17 5.768 2.651 -1.996 1.00 0.00 C ATOM 229 CG LYS A 17 6.910 3.641 -2.153 1.00 0.00 C ATOM 230 CD LYS A 17 7.776 3.694 -0.906 1.00 0.00 C ATOM 231 CE LYS A 17 9.056 4.480 -1.149 1.00 0.00 C ATOM 232 NZ LYS A 17 9.963 3.782 -2.102 1.00 0.00 N ATOM 0 H LYS A 17 4.356 0.181 -2.064 1.00 0.00 H new ATOM 0 HA LYS A 17 6.984 1.169 -2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.973 2.913 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.354 2.743 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.522 3.360 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.508 4.633 -2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.215 4.153 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.024 2.681 -0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.808 5.467 -1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.573 4.634 -0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.920 4.181 -2.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.992 2.768 -1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.611 3.909 -3.072 1.00 0.00 H new ATOM 246 N CYS A 18 5.770 0.191 -0.065 1.00 0.00 N ATOM 247 CA CYS A 18 6.129 -0.410 1.214 1.00 0.00 C ATOM 248 C CYS A 18 5.540 -1.813 1.340 1.00 0.00 C ATOM 249 O CYS A 18 5.759 -2.501 2.336 1.00 0.00 O ATOM 250 CB CYS A 18 5.639 0.466 2.369 1.00 0.00 C ATOM 251 SG CYS A 18 3.827 0.515 2.548 1.00 0.00 S ATOM 0 H CYS A 18 4.766 0.277 -0.223 1.00 0.00 H new ATOM 0 HA CYS A 18 7.215 -0.485 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.075 0.101 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.006 1.482 2.222 1.00 0.00 H new ATOM 0 HG CYS A 18 3.294 0.964 1.450 1.00 0.00 H new ATOM 256 N GLN A 19 4.793 -2.228 0.322 1.00 0.00 N ATOM 257 CA GLN A 19 4.173 -3.548 0.319 1.00 0.00 C ATOM 258 C GLN A 19 3.256 -3.720 1.525 1.00 0.00 C ATOM 259 O GLN A 19 3.397 -4.672 2.293 1.00 0.00 O ATOM 260 CB GLN A 19 5.245 -4.638 0.318 1.00 0.00 C ATOM 261 CG GLN A 19 6.278 -4.475 -0.784 1.00 0.00 C ATOM 262 CD GLN A 19 7.346 -5.551 -0.748 1.00 0.00 C ATOM 263 OE1 GLN A 19 7.325 -6.434 0.110 1.00 0.00 O ATOM 264 NE2 GLN A 19 8.287 -5.483 -1.682 1.00 0.00 N ATOM 0 H GLN A 19 4.603 -1.670 -0.510 1.00 0.00 H new ATOM 0 HA GLN A 19 3.573 -3.639 -0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.752 -4.638 1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.763 -5.610 0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.777 -4.498 -1.752 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.750 -3.497 -0.692 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.266 -4.734 -2.374 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.031 -6.180 -1.708 1.00 0.00 H new ATOM 273 N ALA A 20 2.316 -2.794 1.686 1.00 0.00 N ATOM 274 CA ALA A 20 1.375 -2.845 2.798 1.00 0.00 C ATOM 275 C ALA A 20 -0.022 -3.225 2.318 1.00 0.00 C ATOM 276 O ALA A 20 -0.312 -3.184 1.121 1.00 0.00 O ATOM 277 CB ALA A 20 1.340 -1.508 3.522 1.00 0.00 C ATOM 0 H ALA A 20 2.186 -1.999 1.060 1.00 0.00 H new ATOM 0 HA ALA A 20 1.714 -3.613 3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.633 -1.561 4.350 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.333 -1.277 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.029 -0.727 2.829 1.00 0.00 H new ATOM 283 N THR A 21 -0.885 -3.597 3.258 1.00 0.00 N ATOM 284 CA THR A 21 -2.251 -3.986 2.931 1.00 0.00 C ATOM 285 C THR A 21 -3.260 -3.035 3.563 1.00 0.00 C ATOM 286 O THR A 21 -3.076 -2.579 4.692 1.00 0.00 O ATOM 287 CB THR A 21 -2.553 -5.423 3.398 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.370 -5.525 4.815 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.650 -6.423 2.692 1.00 0.00 C ATOM 0 H THR A 21 -0.662 -3.637 4.252 1.00 0.00 H new ATOM 0 HA THR A 21 -2.342 -3.938 1.846 1.00 0.00 H new ATOM 0 HB THR A 21 -3.589 -5.653 3.147 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.565 -6.440 5.105 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.882 -7.430 3.038 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.812 -6.363 1.616 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.608 -6.193 2.916 1.00 0.00 H new ATOM 297 N PHE A 22 -4.328 -2.740 2.830 1.00 0.00 N ATOM 298 CA PHE A 22 -5.368 -1.842 3.320 1.00 0.00 C ATOM 299 C PHE A 22 -6.755 -2.418 3.050 1.00 0.00 C ATOM 300 O PHE A 22 -6.973 -3.095 2.046 1.00 0.00 O ATOM 301 CB PHE A 22 -5.237 -0.468 2.661 1.00 0.00 C ATOM 302 CG PHE A 22 -4.009 0.286 3.086 1.00 0.00 C ATOM 303 CD1 PHE A 22 -4.032 1.093 4.212 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.833 0.187 2.361 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.904 1.789 4.605 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.702 0.880 2.749 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.737 1.681 3.874 1.00 0.00 C ATOM 0 H PHE A 22 -4.497 -3.109 1.894 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.242 -1.734 4.397 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.220 -0.593 1.578 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.119 0.126 2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.941 1.179 4.789 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.799 -0.439 1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.935 2.417 5.483 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.792 0.795 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.854 2.222 4.181 1.00 0.00 H new ATOM 317 N ASN A 23 -7.690 -2.143 3.954 1.00 0.00 N ATOM 318 CA ASN A 23 -9.056 -2.634 3.815 1.00 0.00 C ATOM 319 C ASN A 23 -9.823 -1.821 2.777 1.00 0.00 C ATOM 320 O ASN A 23 -10.525 -2.377 1.932 1.00 0.00 O ATOM 321 CB ASN A 23 -9.780 -2.576 5.162 1.00 0.00 C ATOM 322 CG ASN A 23 -8.871 -2.930 6.323 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.669 -2.127 7.234 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.318 -4.137 6.295 1.00 0.00 N ATOM 0 H ASN A 23 -7.526 -1.583 4.791 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.011 -3.670 3.478 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.183 -1.574 5.312 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.627 -3.261 5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.697 -4.431 7.049 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.514 -4.770 5.519 1.00 0.00 H new ATOM 331 N LEU A 24 -9.684 -0.501 2.847 1.00 0.00 N ATOM 332 CA LEU A 24 -10.363 0.390 1.913 1.00 0.00 C ATOM 333 C LEU A 24 -9.378 0.982 0.910 1.00 0.00 C ATOM 334 O LEU A 24 -8.165 0.934 1.115 1.00 0.00 O ATOM 335 CB LEU A 24 -11.072 1.513 2.672 1.00 0.00 C ATOM 336 CG LEU A 24 -12.049 1.073 3.763 1.00 0.00 C ATOM 337 CD1 LEU A 24 -11.321 0.873 5.083 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.169 2.092 3.918 1.00 0.00 C ATOM 0 H LEU A 24 -9.107 -0.025 3.541 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.103 -0.194 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.315 2.152 3.127 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.615 2.125 1.952 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.489 0.121 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.033 0.560 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.556 0.106 4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.852 1.809 5.385 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.855 1.763 4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.746 3.059 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.709 2.185 2.976 1.00 0.00 H new ATOM 350 N ARG A 25 -9.907 1.541 -0.173 1.00 0.00 N ATOM 351 CA ARG A 25 -9.074 2.143 -1.207 1.00 0.00 C ATOM 352 C ARG A 25 -8.581 3.521 -0.773 1.00 0.00 C ATOM 353 O ARG A 25 -7.377 3.760 -0.681 1.00 0.00 O ATOM 354 CB ARG A 25 -9.854 2.258 -2.518 1.00 0.00 C ATOM 355 CG ARG A 25 -8.980 2.569 -3.721 1.00 0.00 C ATOM 356 CD ARG A 25 -9.800 3.119 -4.878 1.00 0.00 C ATOM 357 NE ARG A 25 -9.004 3.260 -6.095 1.00 0.00 N ATOM 358 CZ ARG A 25 -9.453 3.839 -7.203 1.00 0.00 C ATOM 359 NH1 ARG A 25 -10.684 4.329 -7.248 1.00 0.00 N ATOM 360 NH2 ARG A 25 -8.668 3.929 -8.270 1.00 0.00 N ATOM 0 H ARG A 25 -10.909 1.590 -0.357 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.209 1.498 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.386 1.324 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.607 3.039 -2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.215 3.293 -3.439 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.461 1.665 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.644 2.457 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.213 4.089 -4.601 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.052 2.894 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.290 4.262 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.025 4.773 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.720 3.554 -8.239 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.013 4.374 -9.121 1.00 0.00 H new ATOM 374 N LYS A 26 -9.519 4.423 -0.510 1.00 0.00 N ATOM 375 CA LYS A 26 -9.182 5.777 -0.086 1.00 0.00 C ATOM 376 C LYS A 26 -8.016 5.764 0.898 1.00 0.00 C ATOM 377 O LYS A 26 -7.116 6.600 0.819 1.00 0.00 O ATOM 378 CB LYS A 26 -10.398 6.450 0.556 1.00 0.00 C ATOM 379 CG LYS A 26 -10.861 5.776 1.836 1.00 0.00 C ATOM 380 CD LYS A 26 -12.100 6.448 2.403 1.00 0.00 C ATOM 381 CE LYS A 26 -12.302 6.099 3.869 1.00 0.00 C ATOM 382 NZ LYS A 26 -11.373 6.855 4.753 1.00 0.00 N ATOM 0 H LYS A 26 -10.520 4.241 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.884 6.344 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.156 7.491 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.220 6.455 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.074 4.725 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.060 5.806 2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.011 7.529 2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.976 6.141 1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.331 6.315 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.149 5.029 4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.861 6.190 5.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.692 7.383 4.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.916 7.520 5.340 1.00 0.00 H new ATOM 396 N HIS A 27 -8.039 4.810 1.823 1.00 0.00 N ATOM 397 CA HIS A 27 -6.982 4.688 2.821 1.00 0.00 C ATOM 398 C HIS A 27 -5.608 4.667 2.157 1.00 0.00 C ATOM 399 O HIS A 27 -4.706 5.409 2.549 1.00 0.00 O ATOM 400 CB HIS A 27 -7.180 3.419 3.651 1.00 0.00 C ATOM 401 CG HIS A 27 -8.156 3.585 4.775 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.833 3.346 6.094 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.453 3.971 4.771 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.890 3.576 6.853 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.886 3.957 6.074 1.00 0.00 N ATOM 0 H HIS A 27 -8.777 4.111 1.902 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.035 5.555 3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.524 2.617 2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.218 3.108 4.059 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.039 4.240 3.904 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.932 3.470 7.927 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.825 4.201 6.389 1.00 0.00 H new ATOM 413 N LEU A 28 -5.455 3.812 1.152 1.00 0.00 N ATOM 414 CA LEU A 28 -4.191 3.693 0.434 1.00 0.00 C ATOM 415 C LEU A 28 -3.746 5.046 -0.112 1.00 0.00 C ATOM 416 O LEU A 28 -2.678 5.548 0.240 1.00 0.00 O ATOM 417 CB LEU A 28 -4.324 2.687 -0.710 1.00 0.00 C ATOM 418 CG LEU A 28 -3.214 2.715 -1.761 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.936 2.107 -1.205 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.652 1.980 -3.020 1.00 0.00 C ATOM 0 H LEU A 28 -6.191 3.191 0.816 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.435 3.338 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.367 1.685 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.276 2.861 -1.211 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.014 3.754 -2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.158 2.136 -1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.612 2.676 -0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.121 1.073 -0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.849 2.010 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.881 0.943 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.540 2.460 -3.431 1.00 0.00 H new ATOM 432 N ILE A 29 -4.572 5.631 -0.973 1.00 0.00 N ATOM 433 CA ILE A 29 -4.265 6.927 -1.565 1.00 0.00 C ATOM 434 C ILE A 29 -3.732 7.898 -0.517 1.00 0.00 C ATOM 435 O ILE A 29 -2.728 8.574 -0.737 1.00 0.00 O ATOM 436 CB ILE A 29 -5.504 7.546 -2.239 1.00 0.00 C ATOM 437 CG1 ILE A 29 -5.976 6.664 -3.396 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.193 8.952 -2.730 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.866 5.521 -2.961 1.00 0.00 C ATOM 0 H ILE A 29 -5.459 5.228 -1.276 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.498 6.755 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.306 7.608 -1.504 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.515 7.280 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.105 6.260 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.078 9.376 -3.204 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.899 9.576 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.378 8.913 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.162 4.938 -3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.323 4.882 -2.265 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.755 5.918 -2.471 1.00 0.00 H new ATOM 451 N GLN A 30 -4.411 7.960 0.625 1.00 0.00 N ATOM 452 CA GLN A 30 -4.004 8.847 1.708 1.00 0.00 C ATOM 453 C GLN A 30 -2.659 8.420 2.286 1.00 0.00 C ATOM 454 O GLN A 30 -1.834 9.258 2.650 1.00 0.00 O ATOM 455 CB GLN A 30 -5.065 8.861 2.810 1.00 0.00 C ATOM 456 CG GLN A 30 -4.650 9.643 4.045 1.00 0.00 C ATOM 457 CD GLN A 30 -4.546 11.133 3.784 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.507 11.747 4.030 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.624 11.723 3.283 1.00 0.00 N ATOM 0 H GLN A 30 -5.245 7.407 0.823 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.900 9.853 1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.985 9.289 2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.290 7.834 3.099 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.373 9.467 4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.688 9.272 4.399 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.464 11.176 3.094 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.613 12.724 3.087 1.00 0.00 H new ATOM 468 N HIS A 31 -2.445 7.110 2.368 1.00 0.00 N ATOM 469 CA HIS A 31 -1.199 6.572 2.902 1.00 0.00 C ATOM 470 C HIS A 31 -0.022 6.931 2.001 1.00 0.00 C ATOM 471 O HIS A 31 1.058 7.272 2.483 1.00 0.00 O ATOM 472 CB HIS A 31 -1.298 5.053 3.051 1.00 0.00 C ATOM 473 CG HIS A 31 0.033 4.373 3.145 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.865 4.494 4.237 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.674 3.558 2.274 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.961 3.785 4.034 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.870 3.207 2.850 1.00 0.00 N ATOM 0 H HIS A 31 -3.118 6.403 2.072 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.031 7.016 3.883 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.879 4.821 3.943 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.845 4.647 2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.312 3.243 1.307 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.790 3.694 4.720 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.574 2.599 2.431 1.00 0.00 H new ATOM 485 N GLN A 32 -0.238 6.850 0.693 1.00 0.00 N ATOM 486 CA GLN A 32 0.807 7.165 -0.275 1.00 0.00 C ATOM 487 C GLN A 32 1.495 8.480 0.077 1.00 0.00 C ATOM 488 O GLN A 32 2.684 8.661 -0.188 1.00 0.00 O ATOM 489 CB GLN A 32 0.219 7.245 -1.684 1.00 0.00 C ATOM 490 CG GLN A 32 -0.189 5.894 -2.251 1.00 0.00 C ATOM 491 CD GLN A 32 0.973 5.149 -2.876 1.00 0.00 C ATOM 492 OE1 GLN A 32 2.086 5.670 -2.963 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.722 3.922 -3.317 1.00 0.00 N ATOM 0 H GLN A 32 -1.127 6.569 0.278 1.00 0.00 H new ATOM 0 HA GLN A 32 1.549 6.367 -0.244 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.651 7.901 -1.669 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.952 7.703 -2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.620 5.286 -1.456 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.968 6.039 -3.000 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.215 3.529 -3.225 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.466 3.373 -3.748 1.00 0.00 H new ATOM 502 N LYS A 33 0.741 9.396 0.675 1.00 0.00 N ATOM 503 CA LYS A 33 1.278 10.694 1.064 1.00 0.00 C ATOM 504 C LYS A 33 2.524 10.531 1.929 1.00 0.00 C ATOM 505 O LYS A 33 3.512 11.244 1.753 1.00 0.00 O ATOM 506 CB LYS A 33 0.220 11.500 1.822 1.00 0.00 C ATOM 507 CG LYS A 33 -0.947 11.938 0.955 1.00 0.00 C ATOM 508 CD LYS A 33 -2.199 12.176 1.783 1.00 0.00 C ATOM 509 CE LYS A 33 -3.216 13.017 1.027 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.939 14.474 1.159 1.00 0.00 N ATOM 0 H LYS A 33 -0.245 9.263 0.901 1.00 0.00 H new ATOM 0 HA LYS A 33 1.555 11.231 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.158 10.900 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.690 12.382 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.683 12.852 0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.147 11.176 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.645 11.219 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.931 12.676 2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.205 12.739 -0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.216 12.802 1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.654 15.013 0.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.974 14.745 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.995 14.684 0.777 1.00 0.00 H new ATOM 524 N THR A 34 2.470 9.587 2.864 1.00 0.00 N ATOM 525 CA THR A 34 3.594 9.330 3.755 1.00 0.00 C ATOM 526 C THR A 34 4.865 9.036 2.967 1.00 0.00 C ATOM 527 O THR A 34 5.974 9.272 3.447 1.00 0.00 O ATOM 528 CB THR A 34 3.303 8.148 4.699 1.00 0.00 C ATOM 529 OG1 THR A 34 4.292 8.092 5.734 1.00 0.00 O ATOM 530 CG2 THR A 34 3.291 6.834 3.932 1.00 0.00 C ATOM 0 H THR A 34 1.660 8.988 3.023 1.00 0.00 H new ATOM 0 HA THR A 34 3.739 10.232 4.349 1.00 0.00 H new ATOM 0 HB THR A 34 2.320 8.301 5.144 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.099 7.339 6.331 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.084 6.014 4.619 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.518 6.868 3.164 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.262 6.678 3.463 1.00 0.00 H new ATOM 538 N HIS A 35 4.697 8.519 1.754 1.00 0.00 N ATOM 539 CA HIS A 35 5.833 8.194 0.898 1.00 0.00 C ATOM 540 C HIS A 35 6.338 9.436 0.169 1.00 0.00 C ATOM 541 O HIS A 35 7.197 9.347 -0.706 1.00 0.00 O ATOM 542 CB HIS A 35 5.443 7.117 -0.116 1.00 0.00 C ATOM 543 CG HIS A 35 5.233 5.766 0.496 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.005 5.281 1.531 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.332 4.797 0.215 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.588 4.071 1.858 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.573 3.754 1.075 1.00 0.00 N ATOM 0 H HIS A 35 3.786 8.316 1.342 1.00 0.00 H new ATOM 0 HA HIS A 35 6.635 7.814 1.530 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.529 7.423 -0.625 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.222 7.046 -0.876 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.565 4.836 -0.545 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.006 3.447 2.634 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.053 2.877 1.104 1.00 0.00 H new