USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0.285 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 1.15 (180deg=1.09) USER MOD Single : A 27 HIS : no HD1:sc= -0.0517 X(o=-0.052,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0082) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= 1.22 (180deg=1.1) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= -3.13! C(o=-3.7!,f=-3.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.296 42.712 35.842 1.00 0.00 N ATOM 185 CA THR A 12 27.906 43.070 36.210 1.00 0.00 C ATOM 186 C THR A 12 26.942 41.921 35.891 1.00 0.00 C ATOM 187 O THR A 12 27.267 41.042 35.084 1.00 0.00 O ATOM 188 CB THR A 12 27.411 44.355 35.509 1.00 0.00 C ATOM 189 OG1 THR A 12 26.973 44.078 34.199 1.00 0.00 O ATOM 190 CG2 THR A 12 28.466 45.447 35.391 1.00 0.00 C ATOM 0 HA THR A 12 27.919 43.258 37.284 1.00 0.00 H new ATOM 0 HB THR A 12 26.603 44.713 36.146 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.663 44.906 33.776 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.038 46.314 34.888 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.804 45.736 36.386 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.313 45.074 34.814 1.00 0.00 H new ATOM 198 N ASP A 13 25.740 41.910 36.477 1.00 0.00 N ATOM 199 CA ASP A 13 24.698 40.915 36.153 1.00 0.00 C ATOM 200 C ASP A 13 24.042 41.116 34.764 1.00 0.00 C ATOM 201 O ASP A 13 23.192 40.323 34.360 1.00 0.00 O ATOM 202 CB ASP A 13 23.668 40.787 37.294 1.00 0.00 C ATOM 203 CG ASP A 13 22.606 41.889 37.400 1.00 0.00 C ATOM 204 OD1 ASP A 13 21.769 41.812 38.332 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.543 42.814 36.560 1.00 0.00 O1- ATOM 0 H ASP A 13 25.457 42.585 37.187 1.00 0.00 H new ATOM 0 HA ASP A 13 25.211 39.957 36.070 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.155 39.832 37.182 1.00 0.00 H new ATOM 0 HB3 ASP A 13 24.211 40.748 38.238 1.00 0.00 H new ATOM 210 N ALA A 14 24.434 42.152 34.013 1.00 0.00 N ATOM 211 CA ALA A 14 24.097 42.344 32.598 1.00 0.00 C ATOM 212 C ALA A 14 25.280 41.990 31.678 1.00 0.00 C ATOM 213 O ALA A 14 25.096 41.691 30.499 1.00 0.00 O ATOM 214 CB ALA A 14 23.673 43.805 32.400 1.00 0.00 C ATOM 0 H ALA A 14 25.013 42.904 34.386 1.00 0.00 H new ATOM 0 HA ALA A 14 23.280 41.674 32.329 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.417 43.971 31.353 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.805 44.020 33.024 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.495 44.464 32.682 1.00 0.00 H new ATOM 220 N GLU A 15 26.512 42.009 32.191 1.00 0.00 N ATOM 221 CA GLU A 15 27.720 41.696 31.431 1.00 0.00 C ATOM 222 C GLU A 15 27.991 40.189 31.410 1.00 0.00 C ATOM 223 O GLU A 15 28.527 39.679 30.432 1.00 0.00 O ATOM 224 CB GLU A 15 28.905 42.457 32.028 1.00 0.00 C ATOM 225 CG GLU A 15 30.095 42.526 31.064 1.00 0.00 C ATOM 226 CD GLU A 15 29.915 43.575 29.954 1.00 0.00 C ATOM 227 OE1 GLU A 15 29.266 44.630 30.161 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.413 43.368 28.826 1.00 0.00 O1- ATOM 0 H GLU A 15 26.700 42.247 33.165 1.00 0.00 H new ATOM 0 HA GLU A 15 27.576 42.010 30.397 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.591 43.468 32.288 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.217 41.972 32.953 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.999 42.755 31.629 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.243 41.547 30.609 1.00 0.00 H new ATOM 235 N HIS A 16 27.554 39.447 32.438 1.00 0.00 N ATOM 236 CA HIS A 16 27.664 37.978 32.474 1.00 0.00 C ATOM 237 C HIS A 16 27.104 37.356 31.182 1.00 0.00 C ATOM 238 O HIS A 16 27.719 36.472 30.586 1.00 0.00 O ATOM 239 CB HIS A 16 26.996 37.413 33.752 1.00 0.00 C ATOM 240 CG HIS A 16 25.909 36.385 33.505 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.586 36.691 33.162 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.084 35.033 33.412 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.008 35.519 32.847 1.00 0.00 C ATOM 244 NE2 HIS A 16 24.875 34.511 33.013 1.00 0.00 N ATOM 0 H HIS A 16 27.115 39.846 33.268 1.00 0.00 H new ATOM 0 HA HIS A 16 28.717 37.702 32.521 1.00 0.00 H new ATOM 0 HB2 HIS A 16 27.766 36.962 34.378 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.570 38.241 34.318 1.00 0.00 H new ATOM 0 HD2 HIS A 16 26.992 34.483 33.612 1.00 0.00 H new ATOM 0 HE1 HIS A 16 22.989 35.406 32.508 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.673 33.522 32.868 1.00 0.00 H new ATOM 252 N ALA A 17 26.003 37.926 30.687 1.00 0.00 N ATOM 253 CA ALA A 17 25.317 37.524 29.471 1.00 0.00 C ATOM 254 C ALA A 17 26.210 37.568 28.215 1.00 0.00 C ATOM 255 O ALA A 17 25.963 36.801 27.285 1.00 0.00 O ATOM 256 CB ALA A 17 24.099 38.442 29.337 1.00 0.00 C ATOM 0 H ALA A 17 25.550 38.715 31.148 1.00 0.00 H new ATOM 0 HA ALA A 17 25.021 36.478 29.546 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.545 38.182 28.435 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.454 38.320 30.207 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.430 39.479 29.273 1.00 0.00 H new ATOM 262 N LYS A 18 27.249 38.425 28.190 1.00 0.00 N ATOM 263 CA LYS A 18 28.253 38.587 27.126 1.00 0.00 C ATOM 264 C LYS A 18 29.281 37.463 27.136 1.00 0.00 C ATOM 265 O LYS A 18 29.626 36.905 26.099 1.00 0.00 O ATOM 266 CB LYS A 18 29.010 39.908 27.342 1.00 0.00 C ATOM 267 CG LYS A 18 28.123 41.159 27.423 1.00 0.00 C ATOM 268 CD LYS A 18 27.880 41.716 26.027 1.00 0.00 C ATOM 269 CE LYS A 18 29.115 42.375 25.381 1.00 0.00 C ATOM 270 NZ LYS A 18 29.643 43.503 26.189 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.419 39.065 28.966 1.00 0.00 H new ATOM 0 HA LYS A 18 27.722 38.575 26.174 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.589 39.831 28.262 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.722 40.038 26.527 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.172 40.911 27.895 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.601 41.914 28.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.535 40.908 25.382 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.076 42.450 26.077 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.897 41.627 25.252 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.852 42.736 24.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.418 43.966 25.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.883 44.191 26.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.998 43.143 27.098 1.00 0.00 H new ATOM 284 N PHE A 19 29.775 37.133 28.327 1.00 0.00 N ATOM 285 CA PHE A 19 30.742 36.037 28.528 1.00 0.00 C ATOM 286 C PHE A 19 30.164 34.722 28.014 1.00 0.00 C ATOM 287 O PHE A 19 30.861 33.959 27.346 1.00 0.00 O ATOM 288 CB PHE A 19 31.229 35.995 29.995 1.00 0.00 C ATOM 289 CG PHE A 19 30.833 34.799 30.850 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.118 34.985 32.050 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.247 33.499 30.503 1.00 0.00 C ATOM 292 CE1 PHE A 19 29.741 33.881 32.831 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.836 32.394 31.260 1.00 0.00 C ATOM 294 CZ PHE A 19 30.061 32.584 32.409 1.00 0.00 C ATOM 0 H PHE A 19 29.520 37.616 29.189 1.00 0.00 H new ATOM 0 HA PHE A 19 31.638 36.219 27.935 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.317 36.052 29.986 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.866 36.895 30.492 1.00 0.00 H new ATOM 0 HD1 PHE A 19 29.858 35.983 32.371 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.887 33.352 29.646 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.205 34.031 33.756 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.117 31.396 30.957 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.709 31.731 32.971 1.00 0.00 H new ATOM 304 N VAL A 20 28.866 34.523 28.248 1.00 0.00 N ATOM 305 CA VAL A 20 28.122 33.331 27.818 1.00 0.00 C ATOM 306 C VAL A 20 28.000 33.239 26.284 1.00 0.00 C ATOM 307 O VAL A 20 27.874 32.137 25.748 1.00 0.00 O ATOM 308 CB VAL A 20 26.773 33.258 28.563 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.882 32.099 28.099 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.007 33.058 30.068 1.00 0.00 C ATOM 0 H VAL A 20 28.289 35.197 28.751 1.00 0.00 H new ATOM 0 HA VAL A 20 28.687 32.441 28.095 1.00 0.00 H new ATOM 0 HB VAL A 20 26.272 34.201 28.345 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.950 32.108 28.664 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.663 32.211 27.037 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.399 31.154 28.265 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.047 33.008 30.582 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.554 32.130 30.231 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.586 33.894 30.461 1.00 0.00 H new ATOM 320 N GLU A 21 28.144 34.347 25.542 1.00 0.00 N ATOM 321 CA GLU A 21 28.167 34.342 24.070 1.00 0.00 C ATOM 322 C GLU A 21 29.497 33.824 23.540 1.00 0.00 C ATOM 323 O GLU A 21 29.515 32.935 22.693 1.00 0.00 O ATOM 324 CB GLU A 21 27.929 35.740 23.453 1.00 0.00 C ATOM 325 CG GLU A 21 26.942 36.663 24.172 1.00 0.00 C ATOM 326 CD GLU A 21 25.461 36.439 23.859 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.714 37.441 23.719 1.00 0.00 O ATOM 328 OE2 GLU A 21 25.003 35.276 23.801 1.00 0.00 O1- ATOM 0 H GLU A 21 28.248 35.277 25.948 1.00 0.00 H new ATOM 0 HA GLU A 21 27.350 33.683 23.776 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.890 36.252 23.395 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.579 35.603 22.430 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.087 36.550 25.246 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.193 37.694 23.924 1.00 0.00 H new ATOM 335 N GLY A 22 30.624 34.322 24.068 1.00 0.00 N ATOM 336 CA GLY A 22 31.957 33.901 23.646 1.00 0.00 C ATOM 337 C GLY A 22 32.179 32.386 23.750 1.00 0.00 C ATOM 338 O GLY A 22 32.989 31.837 23.003 1.00 0.00 O ATOM 0 H GLY A 22 30.631 35.030 24.802 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.120 34.215 22.615 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.702 34.413 24.256 1.00 0.00 H new ATOM 342 N LEU A 23 31.406 31.676 24.582 1.00 0.00 N ATOM 343 CA LEU A 23 31.488 30.207 24.674 1.00 0.00 C ATOM 344 C LEU A 23 30.978 29.514 23.392 1.00 0.00 C ATOM 345 O LEU A 23 31.444 28.431 23.039 1.00 0.00 O ATOM 346 CB LEU A 23 30.754 29.672 25.923 1.00 0.00 C ATOM 347 CG LEU A 23 30.703 30.574 27.164 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.017 29.858 28.324 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.100 30.972 27.609 1.00 0.00 C ATOM 0 H LEU A 23 30.714 32.094 25.204 1.00 0.00 H new ATOM 0 HA LEU A 23 32.545 29.960 24.777 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.729 29.440 25.635 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.225 28.732 26.211 1.00 0.00 H new ATOM 0 HG LEU A 23 30.139 31.465 26.890 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.992 30.515 29.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.999 29.595 28.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.570 28.952 28.570 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.033 31.611 28.490 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.673 30.077 27.852 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.597 31.514 26.805 1.00 0.00 H new ATOM 361 N ALA A 24 30.059 30.157 22.668 1.00 0.00 N ATOM 362 CA ALA A 24 29.553 29.738 21.361 1.00 0.00 C ATOM 363 C ALA A 24 30.388 30.269 20.174 1.00 0.00 C ATOM 364 O ALA A 24 30.316 29.695 19.086 1.00 0.00 O ATOM 365 CB ALA A 24 28.097 30.216 21.269 1.00 0.00 C ATOM 0 H ALA A 24 29.629 31.023 22.992 1.00 0.00 H new ATOM 0 HA ALA A 24 29.625 28.653 21.286 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.678 29.924 20.306 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.514 29.763 22.071 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.064 31.301 21.365 1.00 0.00 H new ATOM 371 N LEU A 25 31.172 31.345 20.355 1.00 0.00 N ATOM 372 CA LEU A 25 32.025 31.931 19.299 1.00 0.00 C ATOM 373 C LEU A 25 33.403 31.264 19.240 1.00 0.00 C ATOM 374 O LEU A 25 33.833 30.788 18.188 1.00 0.00 O ATOM 375 CB LEU A 25 32.213 33.455 19.488 1.00 0.00 C ATOM 376 CG LEU A 25 30.941 34.244 19.809 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.252 35.735 19.951 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.858 34.061 18.752 1.00 0.00 C ATOM 0 H LEU A 25 31.234 31.839 21.245 1.00 0.00 H new ATOM 0 HA LEU A 25 31.502 31.750 18.360 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.932 33.617 20.291 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.653 33.864 18.579 1.00 0.00 H new ATOM 0 HG LEU A 25 30.564 33.849 20.752 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.335 36.278 20.179 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.970 35.882 20.757 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.673 36.109 19.018 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.978 34.642 19.028 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.230 34.404 17.787 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.590 33.007 18.684 1.00 0.00 H new ATOM 390 N PHE A 26 34.098 31.283 20.379 1.00 0.00 N ATOM 391 CA PHE A 26 35.488 30.838 20.540 1.00 0.00 C ATOM 392 C PHE A 26 35.624 29.387 21.017 1.00 0.00 C ATOM 393 O PHE A 26 36.635 28.749 20.725 1.00 0.00 O ATOM 394 CB PHE A 26 36.177 31.721 21.594 1.00 0.00 C ATOM 395 CG PHE A 26 35.876 33.207 21.539 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.206 33.984 20.412 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.276 33.821 22.653 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.939 35.367 20.416 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.969 35.190 22.639 1.00 0.00 C ATOM 400 CZ PHE A 26 35.303 35.960 21.521 1.00 0.00 C ATOM 0 H PHE A 26 33.693 31.622 21.252 1.00 0.00 H new ATOM 0 HA PHE A 26 35.944 30.915 19.553 1.00 0.00 H new ATOM 0 HB2 PHE A 26 35.898 31.353 22.581 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.255 31.588 21.498 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.662 33.522 19.549 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.049 33.232 23.529 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.223 35.973 19.569 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.478 35.646 23.486 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.072 37.015 21.506 1.00 0.00 H new ATOM 410 N HIS A 27 34.639 28.919 21.795 1.00 0.00 N ATOM 411 CA HIS A 27 34.631 27.657 22.561 1.00 0.00 C ATOM 412 C HIS A 27 35.867 27.420 23.462 1.00 0.00 C ATOM 413 O HIS A 27 36.937 27.006 23.005 1.00 0.00 O ATOM 414 CB HIS A 27 34.321 26.452 21.659 1.00 0.00 C ATOM 415 CG HIS A 27 34.155 25.193 22.472 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.047 24.877 23.267 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.141 24.285 22.715 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.395 23.783 23.969 1.00 0.00 C ATOM 419 NE2 HIS A 27 34.649 23.411 23.656 1.00 0.00 N ATOM 0 H HIS A 27 33.771 29.441 21.917 1.00 0.00 H new ATOM 0 HA HIS A 27 33.813 27.769 23.272 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.411 26.644 21.091 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.126 26.318 20.936 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.119 24.257 22.258 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.759 23.277 24.681 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.151 22.615 24.050 1.00 0.00 H new ATOM 427 N LYS A 28 35.675 27.634 24.774 1.00 0.00 N ATOM 428 CA LYS A 28 36.601 27.297 25.881 1.00 0.00 C ATOM 429 C LYS A 28 38.000 27.887 25.669 1.00 0.00 C ATOM 430 O LYS A 28 38.998 27.172 25.598 1.00 0.00 O ATOM 431 CB LYS A 28 36.569 25.769 26.138 1.00 0.00 C ATOM 432 CG LYS A 28 36.733 25.355 27.615 1.00 0.00 C ATOM 433 CD LYS A 28 38.077 25.670 28.292 1.00 0.00 C ATOM 434 CE LYS A 28 39.241 24.853 27.713 1.00 0.00 C ATOM 435 NZ LYS A 28 40.514 25.204 28.385 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.820 28.073 25.116 1.00 0.00 H new ATOM 0 HA LYS A 28 36.260 27.774 26.800 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.624 25.373 25.768 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.361 25.300 25.554 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.944 25.839 28.190 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.564 24.280 27.685 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.294 26.732 28.181 1.00 0.00 H new ATOM 0 HD3 LYS A 28 37.996 25.471 29.361 1.00 0.00 H new ATOM 0 HE2 LYS A 28 39.041 23.789 27.836 1.00 0.00 H new ATOM 0 HE3 LYS A 28 39.326 25.040 26.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 41.288 24.640 27.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.712 26.215 28.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.436 25.003 29.402 1.00 0.00 H new ATOM 449 N ASP A 29 38.056 29.207 25.509 1.00 0.00 N ATOM 450 CA ASP A 29 39.253 29.936 25.087 1.00 0.00 C ATOM 451 C ASP A 29 39.192 31.381 25.616 1.00 0.00 C ATOM 452 O ASP A 29 38.752 32.321 24.945 1.00 0.00 O ATOM 453 CB ASP A 29 39.362 29.858 23.554 1.00 0.00 C ATOM 454 CG ASP A 29 40.749 30.165 22.990 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.735 30.308 23.747 1.00 0.00 O ATOM 456 OD2 ASP A 29 40.874 30.192 21.742 1.00 0.00 O1- ATOM 0 H ASP A 29 37.253 29.815 25.672 1.00 0.00 H new ATOM 0 HA ASP A 29 40.155 29.489 25.505 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.069 28.858 23.234 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.646 30.555 23.118 1.00 0.00 H new ATOM 461 N TRP A 30 39.542 31.562 26.892 1.00 0.00 N ATOM 462 CA TRP A 30 39.340 32.814 27.615 1.00 0.00 C ATOM 463 C TRP A 30 40.192 33.946 27.027 1.00 0.00 C ATOM 464 O TRP A 30 39.751 35.099 27.014 1.00 0.00 O ATOM 465 CB TRP A 30 39.631 32.606 29.112 1.00 0.00 C ATOM 466 CG TRP A 30 39.232 31.296 29.729 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.972 30.562 30.590 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.996 30.551 29.560 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.293 29.405 30.932 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.066 29.347 30.313 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.834 30.772 28.808 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.020 28.416 30.318 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.780 29.847 28.789 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.870 28.672 29.552 1.00 0.00 C ATOM 0 H TRP A 30 39.979 30.833 27.456 1.00 0.00 H new ATOM 0 HA TRP A 30 38.298 33.115 27.504 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.702 32.736 29.266 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.131 33.402 29.664 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.950 30.838 30.957 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.655 28.689 31.561 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.748 31.679 28.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.096 27.512 30.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.902 30.038 28.190 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.054 27.964 29.550 1.00 0.00 H new ATOM 485 N LYS A 31 41.336 33.589 26.416 1.00 0.00 N ATOM 486 CA LYS A 31 42.229 34.456 25.622 1.00 0.00 C ATOM 487 C LYS A 31 41.545 35.156 24.433 1.00 0.00 C ATOM 488 O LYS A 31 42.162 36.025 23.834 1.00 0.00 O ATOM 489 CB LYS A 31 43.434 33.643 25.098 1.00 0.00 C ATOM 490 CG LYS A 31 44.320 32.944 26.146 1.00 0.00 C ATOM 491 CD LYS A 31 45.079 33.885 27.082 1.00 0.00 C ATOM 492 CE LYS A 31 45.921 33.082 28.086 1.00 0.00 C ATOM 493 NZ LYS A 31 47.104 32.426 27.474 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.683 32.631 26.465 1.00 0.00 H new ATOM 0 HA LYS A 31 42.550 35.242 26.306 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.057 32.883 24.413 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.065 34.313 24.514 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.694 32.285 26.747 1.00 0.00 H new ATOM 0 HG3 LYS A 31 45.041 32.313 25.627 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.725 34.543 26.500 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.374 34.522 27.617 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.255 33.747 28.882 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.292 32.321 28.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.646 31.930 28.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.789 31.742 26.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 47.707 33.145 27.026 1.00 0.00 H new ATOM 507 N LYS A 32 40.270 34.872 24.122 1.00 0.00 N ATOM 508 CA LYS A 32 39.471 35.643 23.145 1.00 0.00 C ATOM 509 C LYS A 32 38.278 36.348 23.789 1.00 0.00 C ATOM 510 O LYS A 32 37.929 37.450 23.374 1.00 0.00 O ATOM 511 CB LYS A 32 39.015 34.724 22.003 1.00 0.00 C ATOM 512 CG LYS A 32 40.135 34.003 21.235 1.00 0.00 C ATOM 513 CD LYS A 32 41.130 34.919 20.497 1.00 0.00 C ATOM 514 CE LYS A 32 40.477 35.748 19.382 1.00 0.00 C ATOM 515 NZ LYS A 32 41.453 36.662 18.742 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.758 34.097 24.542 1.00 0.00 H new ATOM 0 HA LYS A 32 40.111 36.428 22.742 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.341 33.973 22.414 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.438 35.317 21.294 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.692 33.382 21.937 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.679 33.331 20.508 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.596 35.593 21.216 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.926 34.310 20.069 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.055 35.081 18.631 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.651 36.327 19.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.979 37.207 17.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.837 37.314 19.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.229 36.107 18.328 1.00 0.00 H new ATOM 529 N ILE A 33 37.712 35.796 24.867 1.00 0.00 N ATOM 530 CA ILE A 33 36.572 36.401 25.580 1.00 0.00 C ATOM 531 C ILE A 33 36.862 37.826 26.053 1.00 0.00 C ATOM 532 O ILE A 33 35.979 38.685 25.993 1.00 0.00 O ATOM 533 CB ILE A 33 36.098 35.496 26.742 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.557 34.172 26.171 1.00 0.00 C ATOM 535 CG2 ILE A 33 35.013 36.210 27.568 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.865 33.267 27.189 1.00 0.00 C ATOM 0 H ILE A 33 38.029 34.916 25.274 1.00 0.00 H new ATOM 0 HA ILE A 33 35.755 36.480 24.862 1.00 0.00 H new ATOM 0 HB ILE A 33 36.941 35.284 27.400 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.853 34.399 25.371 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.384 33.622 25.721 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.689 35.561 28.382 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.419 37.134 27.980 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.162 36.441 26.928 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.518 32.360 26.693 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.569 33.003 27.978 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.014 33.792 27.623 1.00 0.00 H new ATOM 548 N LYS A 34 38.101 38.104 26.464 1.00 0.00 N ATOM 549 CA LYS A 34 38.503 39.431 26.953 1.00 0.00 C ATOM 550 C LYS A 34 38.322 40.559 25.941 1.00 0.00 C ATOM 551 O LYS A 34 38.104 41.697 26.342 1.00 0.00 O ATOM 552 CB LYS A 34 39.918 39.351 27.545 1.00 0.00 C ATOM 553 CG LYS A 34 41.096 39.582 26.581 1.00 0.00 C ATOM 554 CD LYS A 34 41.225 38.625 25.382 1.00 0.00 C ATOM 555 CE LYS A 34 42.629 38.746 24.742 1.00 0.00 C ATOM 556 NZ LYS A 34 43.084 40.140 24.497 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.856 37.418 26.468 1.00 0.00 H new ATOM 0 HA LYS A 34 37.813 39.712 27.749 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.990 40.084 28.349 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.040 38.367 27.998 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.021 40.599 26.195 1.00 0.00 H new ATOM 0 HG3 LYS A 34 42.019 39.527 27.157 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.054 37.599 25.708 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.460 38.856 24.641 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.352 38.251 25.390 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.629 38.207 23.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.898 40.131 23.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.309 40.688 24.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.364 40.577 25.398 1.00 0.00 H new ATOM 570 N GLU A 35 38.335 40.241 24.648 1.00 0.00 N ATOM 571 CA GLU A 35 37.993 41.186 23.582 1.00 0.00 C ATOM 572 C GLU A 35 36.488 41.467 23.508 1.00 0.00 C ATOM 573 O GLU A 35 36.091 42.614 23.319 1.00 0.00 O ATOM 574 CB GLU A 35 38.479 40.658 22.218 1.00 0.00 C ATOM 575 CG GLU A 35 40.003 40.655 22.027 1.00 0.00 C ATOM 576 CD GLU A 35 40.664 41.995 22.373 1.00 0.00 C ATOM 577 OE1 GLU A 35 41.769 41.974 22.960 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.080 43.069 22.081 1.00 0.00 O1- ATOM 0 H GLU A 35 38.585 39.313 24.306 1.00 0.00 H new ATOM 0 HA GLU A 35 38.497 42.122 23.821 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.110 39.641 22.087 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.031 41.264 21.430 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.438 39.873 22.649 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.231 40.403 20.991 1.00 0.00 H new ATOM 585 N TYR A 36 35.645 40.448 23.704 1.00 0.00 N ATOM 586 CA TYR A 36 34.203 40.525 23.446 1.00 0.00 C ATOM 587 C TYR A 36 33.462 41.444 24.427 1.00 0.00 C ATOM 588 O TYR A 36 32.594 42.235 24.058 1.00 0.00 O ATOM 589 CB TYR A 36 33.634 39.106 23.490 1.00 0.00 C ATOM 590 CG TYR A 36 32.182 39.055 23.089 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.841 39.198 21.733 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.174 38.921 24.060 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.491 39.232 21.345 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.823 38.945 23.673 1.00 0.00 C ATOM 595 CZ TYR A 36 29.471 39.114 22.314 1.00 0.00 C ATOM 596 OH TYR A 36 28.165 39.162 21.942 1.00 0.00 O ATOM 0 H TYR A 36 35.947 39.537 24.050 1.00 0.00 H new ATOM 0 HA TYR A 36 34.053 40.970 22.462 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.214 38.465 22.826 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.744 38.705 24.497 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.618 39.282 20.988 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.437 38.800 25.100 1.00 0.00 H new ATOM 0 HE1 TYR A 36 30.233 39.349 20.303 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.049 38.834 24.418 1.00 0.00 H new ATOM 0 HH TYR A 36 28.071 38.810 21.032 1.00 0.00 H new ATOM 606 N ILE A 37 33.867 41.335 25.688 1.00 0.00 N ATOM 607 CA ILE A 37 33.409 42.154 26.820 1.00 0.00 C ATOM 608 C ILE A 37 34.015 43.574 26.847 1.00 0.00 C ATOM 609 O ILE A 37 33.438 44.458 27.490 1.00 0.00 O ATOM 610 CB ILE A 37 33.663 41.336 28.113 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.548 40.272 28.259 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.760 42.153 29.403 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.005 38.899 27.792 1.00 0.00 C ATOM 0 H ILE A 37 34.558 40.640 25.969 1.00 0.00 H new ATOM 0 HA ILE A 37 32.343 42.357 26.720 1.00 0.00 H new ATOM 0 HB ILE A 37 34.648 40.887 27.988 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.236 40.215 29.302 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.676 40.579 27.682 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.938 41.484 30.245 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.583 42.863 29.323 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.828 42.695 29.561 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.191 38.184 27.913 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.292 38.949 26.742 1.00 0.00 H new ATOM 0 HD13 ILE A 37 33.860 38.578 28.387 1.00 0.00 H new ATOM 625 N GLY A 38 35.137 43.815 26.152 1.00 0.00 N ATOM 626 CA GLY A 38 35.681 45.168 25.940 1.00 0.00 C ATOM 627 C GLY A 38 37.197 45.330 26.106 1.00 0.00 C ATOM 628 O GLY A 38 37.629 46.223 26.833 1.00 0.00 O ATOM 0 H GLY A 38 35.694 43.078 25.720 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.412 45.490 24.934 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.187 45.847 26.635 1.00 0.00 H new ATOM 682 N VAL A 42 42.128 38.720 30.972 1.00 0.00 N ATOM 683 CA VAL A 42 41.415 37.445 31.241 1.00 0.00 C ATOM 684 C VAL A 42 41.214 37.153 32.742 1.00 0.00 C ATOM 685 O VAL A 42 40.318 36.392 33.099 1.00 0.00 O ATOM 686 CB VAL A 42 42.150 36.279 30.530 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.630 34.881 30.872 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.078 36.462 29.014 1.00 0.00 C ATOM 0 HA VAL A 42 40.409 37.546 30.833 1.00 0.00 H new ATOM 0 HB VAL A 42 43.175 36.329 30.899 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.207 34.135 30.326 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.732 34.707 31.943 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.580 34.805 30.591 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.597 35.639 28.523 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.035 36.474 28.698 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.551 37.405 28.738 1.00 0.00 H new ATOM 698 N VAL A 43 41.972 37.789 33.640 1.00 0.00 N ATOM 699 CA VAL A 43 42.055 37.437 35.081 1.00 0.00 C ATOM 700 C VAL A 43 40.709 37.284 35.812 1.00 0.00 C ATOM 701 O VAL A 43 40.555 36.344 36.581 1.00 0.00 O ATOM 702 CB VAL A 43 42.976 38.446 35.806 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.999 38.278 37.331 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.421 38.306 35.309 1.00 0.00 C ATOM 0 H VAL A 43 42.563 38.582 33.391 1.00 0.00 H new ATOM 0 HA VAL A 43 42.480 36.434 35.114 1.00 0.00 H new ATOM 0 HB VAL A 43 42.561 39.427 35.575 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.666 39.020 37.769 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.993 38.416 37.727 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.354 37.278 37.582 1.00 0.00 H new ATOM 0 HG21 VAL A 43 45.056 39.023 35.829 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.778 37.295 35.507 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.457 38.500 34.237 1.00 0.00 H new ATOM 714 N GLN A 44 39.723 38.152 35.573 1.00 0.00 N ATOM 715 CA GLN A 44 38.359 38.110 36.162 1.00 0.00 C ATOM 716 C GLN A 44 37.414 37.220 35.350 1.00 0.00 C ATOM 717 O GLN A 44 36.469 36.643 35.883 1.00 0.00 O ATOM 718 CB GLN A 44 37.717 39.507 36.264 1.00 0.00 C ATOM 719 CG GLN A 44 38.666 40.713 36.335 1.00 0.00 C ATOM 720 CD GLN A 44 39.490 40.948 35.073 1.00 0.00 C ATOM 721 OE1 GLN A 44 39.014 40.571 33.906 1.00 0.00 O flip ATOM 722 NE2 GLN A 44 40.650 41.312 35.141 1.00 0.00 N flip ATOM 0 H GLN A 44 39.846 38.941 34.939 1.00 0.00 H new ATOM 0 HA GLN A 44 38.494 37.699 37.162 1.00 0.00 H new ATOM 0 HB2 GLN A 44 37.063 39.642 35.402 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.083 39.523 37.151 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.080 41.608 36.542 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.345 40.575 37.176 1.00 0.00 H new ATOM 0 HE21 GLN A 44 41.040 41.609 36.036 1.00 0.00 H new ATOM 0 HE22 GLN A 44 41.232 41.320 34.303 1.00 0.00 H new ATOM 731 N ILE A 45 37.644 37.125 34.038 1.00 0.00 N ATOM 732 CA ILE A 45 36.902 36.223 33.138 1.00 0.00 C ATOM 733 C ILE A 45 37.150 34.757 33.500 1.00 0.00 C ATOM 734 O ILE A 45 36.247 33.936 33.375 1.00 0.00 O ATOM 735 CB ILE A 45 37.268 36.530 31.662 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.680 37.889 31.224 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.830 35.435 30.670 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.500 38.566 30.128 1.00 0.00 C ATOM 0 H ILE A 45 38.357 37.676 33.560 1.00 0.00 H new ATOM 0 HA ILE A 45 35.833 36.399 33.262 1.00 0.00 H new ATOM 0 HB ILE A 45 38.357 36.564 31.633 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.660 37.740 30.868 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.623 38.550 32.089 1.00 0.00 H new ATOM 0 HG21 ILE A 45 37.121 35.722 29.660 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.311 34.493 30.932 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.748 35.315 30.716 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.037 39.516 29.862 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.513 38.744 30.489 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.536 37.922 29.250 1.00 0.00 H new ATOM 750 N ARG A 46 38.343 34.443 34.004 1.00 0.00 N ATOM 751 CA ARG A 46 38.787 33.082 34.346 1.00 0.00 C ATOM 752 C ARG A 46 37.864 32.378 35.346 1.00 0.00 C ATOM 753 O ARG A 46 37.461 31.238 35.111 1.00 0.00 O ATOM 754 CB ARG A 46 40.211 33.206 34.923 1.00 0.00 C ATOM 755 CG ARG A 46 40.940 31.881 35.179 1.00 0.00 C ATOM 756 CD ARG A 46 41.266 31.122 33.887 1.00 0.00 C ATOM 757 NE ARG A 46 41.974 29.861 34.166 1.00 0.00 N ATOM 758 CZ ARG A 46 43.267 29.694 34.370 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.133 30.660 34.349 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.734 28.510 34.623 1.00 0.00 N ATOM 0 H ARG A 46 39.054 35.149 34.194 1.00 0.00 H new ATOM 0 HA ARG A 46 38.765 32.465 33.448 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.811 33.803 34.237 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.157 33.757 35.862 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.864 32.079 35.721 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.323 31.250 35.820 1.00 0.00 H new ATOM 0 HD2 ARG A 46 40.344 30.911 33.345 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.879 31.749 33.240 1.00 0.00 H new ATOM 0 HE ARG A 46 41.399 29.020 34.206 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.827 31.616 34.167 1.00 0.00 H new ATOM 0 HH12 ARG A 46 45.120 30.464 34.515 1.00 0.00 H new ATOM 0 HH21 ARG A 46 43.102 27.710 34.664 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.733 28.379 34.781 1.00 0.00 H new ATOM 774 N SER A 47 37.529 33.057 36.441 1.00 0.00 N ATOM 775 CA SER A 47 36.609 32.516 37.465 1.00 0.00 C ATOM 776 C SER A 47 35.141 32.607 37.053 1.00 0.00 C ATOM 777 O SER A 47 34.367 31.697 37.360 1.00 0.00 O ATOM 778 CB SER A 47 36.772 33.226 38.809 1.00 0.00 C ATOM 779 OG SER A 47 36.554 34.613 38.655 1.00 0.00 O ATOM 0 H SER A 47 37.879 33.992 36.652 1.00 0.00 H new ATOM 0 HA SER A 47 36.883 31.466 37.563 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.067 32.817 39.533 1.00 0.00 H new ATOM 0 HB3 SER A 47 37.772 33.049 39.204 1.00 0.00 H new ATOM 0 HG SER A 47 36.659 35.059 39.521 1.00 0.00 H new ATOM 785 N HIS A 48 34.753 33.677 36.345 1.00 0.00 N ATOM 786 CA HIS A 48 33.384 33.868 35.852 1.00 0.00 C ATOM 787 C HIS A 48 33.001 32.806 34.823 1.00 0.00 C ATOM 788 O HIS A 48 31.901 32.273 34.895 1.00 0.00 O ATOM 789 CB HIS A 48 33.208 35.285 35.286 1.00 0.00 C ATOM 790 CG HIS A 48 32.122 36.057 35.988 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.790 36.169 35.577 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.277 36.720 37.166 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.199 36.954 36.494 1.00 0.00 C ATOM 794 NE2 HIS A 48 31.063 37.285 37.468 1.00 0.00 N ATOM 0 H HIS A 48 35.385 34.438 36.097 1.00 0.00 H new ATOM 0 HA HIS A 48 32.705 33.752 36.697 1.00 0.00 H new ATOM 0 HB2 HIS A 48 34.149 35.827 35.374 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.975 35.222 34.223 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.182 36.789 37.751 1.00 0.00 H new ATOM 0 HE1 HIS A 48 29.169 37.275 36.453 1.00 0.00 H new ATOM 0 HE2 HIS A 48 30.854 37.855 38.287 1.00 0.00 H new ATOM 802 N ALA A 49 33.926 32.412 33.940 1.00 0.00 N ATOM 803 CA ALA A 49 33.722 31.313 33.006 1.00 0.00 C ATOM 804 C ALA A 49 33.270 30.039 33.732 1.00 0.00 C ATOM 805 O ALA A 49 32.150 29.589 33.533 1.00 0.00 O ATOM 806 CB ALA A 49 34.993 31.110 32.174 1.00 0.00 C ATOM 0 H ALA A 49 34.842 32.854 33.858 1.00 0.00 H new ATOM 0 HA ALA A 49 32.912 31.563 32.320 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.842 30.288 31.474 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.215 32.022 31.620 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.827 30.875 32.835 1.00 0.00 H new ATOM 812 N GLN A 50 34.061 29.511 34.662 1.00 0.00 N ATOM 813 CA GLN A 50 33.695 28.332 35.465 1.00 0.00 C ATOM 814 C GLN A 50 32.308 28.375 36.161 1.00 0.00 C ATOM 815 O GLN A 50 31.793 27.312 36.521 1.00 0.00 O ATOM 816 CB GLN A 50 34.788 28.127 36.514 1.00 0.00 C ATOM 817 CG GLN A 50 36.008 27.335 36.024 1.00 0.00 C ATOM 818 CD GLN A 50 35.808 25.828 36.181 1.00 0.00 C ATOM 819 OE1 GLN A 50 34.874 25.232 35.660 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.636 25.146 36.938 1.00 0.00 N ATOM 0 H GLN A 50 34.982 29.887 34.887 1.00 0.00 H new ATOM 0 HA GLN A 50 33.611 27.503 34.762 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.123 29.103 36.865 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.357 27.610 37.372 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.196 27.569 34.976 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.891 27.645 36.583 1.00 0.00 H new ATOM 0 HE21 GLN A 50 37.423 25.616 37.385 1.00 0.00 H new ATOM 0 HE22 GLN A 50 36.492 24.146 37.079 1.00 0.00 H new ATOM 829 N LYS A 51 31.659 29.543 36.304 1.00 0.00 N ATOM 830 CA LYS A 51 30.257 29.656 36.755 1.00 0.00 C ATOM 831 C LYS A 51 29.266 29.058 35.751 1.00 0.00 C ATOM 832 O LYS A 51 28.315 28.406 36.185 1.00 0.00 O ATOM 833 CB LYS A 51 29.872 31.123 37.022 1.00 0.00 C ATOM 834 CG LYS A 51 30.780 31.873 37.997 1.00 0.00 C ATOM 835 CD LYS A 51 30.479 31.501 39.447 1.00 0.00 C ATOM 836 CE LYS A 51 31.253 32.484 40.316 1.00 0.00 C ATOM 837 NZ LYS A 51 30.810 32.439 41.724 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.095 30.444 36.109 1.00 0.00 H new ATOM 0 HA LYS A 51 30.195 29.084 37.681 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.867 31.658 36.072 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.853 31.149 37.408 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.822 31.646 37.772 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.651 32.947 37.862 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.410 31.563 39.649 1.00 0.00 H new ATOM 0 HD3 LYS A 51 30.784 30.476 39.656 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.318 32.256 40.263 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.123 33.494 39.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.360 33.122 42.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.800 32.681 41.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 30.957 31.482 42.104 1.00 0.00 H new ATOM 851 N TYR A 52 29.498 29.183 34.432 1.00 0.00 N ATOM 852 CA TYR A 52 28.652 28.524 33.424 1.00 0.00 C ATOM 853 C TYR A 52 28.611 27.004 33.692 1.00 0.00 C ATOM 854 O TYR A 52 27.548 26.382 33.702 1.00 0.00 O ATOM 855 CB TYR A 52 29.112 28.866 31.980 1.00 0.00 C ATOM 856 CG TYR A 52 30.029 27.861 31.290 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.525 26.625 30.838 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.398 28.139 31.133 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.402 25.643 30.337 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.280 27.161 30.654 1.00 0.00 C ATOM 861 CZ TYR A 52 31.788 25.900 30.269 1.00 0.00 C ATOM 862 OH TYR A 52 32.651 24.940 29.852 1.00 0.00 O ATOM 0 H TYR A 52 30.263 29.733 34.041 1.00 0.00 H new ATOM 0 HA TYR A 52 27.635 28.905 33.510 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.223 28.993 31.362 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.623 29.829 32.006 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.463 26.430 30.876 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.775 29.119 31.385 1.00 0.00 H new ATOM 0 HE1 TYR A 52 30.013 24.692 30.004 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.336 27.375 30.580 1.00 0.00 H new ATOM 0 HH TYR A 52 33.565 25.293 29.867 1.00 0.00 H new ATOM 872 N PHE A 53 29.776 26.421 33.998 1.00 0.00 N ATOM 873 CA PHE A 53 29.980 24.984 34.182 1.00 0.00 C ATOM 874 C PHE A 53 29.274 24.425 35.436 1.00 0.00 C ATOM 875 O PHE A 53 28.934 23.237 35.476 1.00 0.00 O ATOM 876 CB PHE A 53 31.499 24.747 34.220 1.00 0.00 C ATOM 877 CG PHE A 53 31.928 23.297 34.134 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.189 22.558 35.304 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.101 22.693 32.874 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.620 21.224 35.210 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.528 21.356 32.785 1.00 0.00 C ATOM 882 CZ PHE A 53 32.785 20.620 33.953 1.00 0.00 C ATOM 0 H PHE A 53 30.633 26.959 34.129 1.00 0.00 H new ATOM 0 HA PHE A 53 29.525 24.441 33.354 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.957 25.294 33.396 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.894 25.172 35.143 1.00 0.00 H new ATOM 0 HD1 PHE A 53 32.058 23.016 36.273 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.905 23.257 31.974 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.825 20.661 36.108 1.00 0.00 H new ATOM 0 HE2 PHE A 53 32.658 20.895 31.817 1.00 0.00 H new ATOM 0 HZ PHE A 53 33.109 19.592 33.885 1.00 0.00 H new