USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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 9 THR OG1 : rot -170:sc= 0.348 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.548 X(o=0.9,f=1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.548 K(o=0.55,f=0) USER MOD Single : A 14 GLN : amide:sc= 0.621 K(o=0.62,f=-0.038) USER MOD Single : A 19 THR OG1 : rot 79:sc= 1.25 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 23 ASN : amide:sc= 0.558 K(o=0.56,f=-5.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 176:sc= 0 (180deg=-0.0171) USER MOD Single : A 29 SER OG : rot 52:sc= 1.11 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -86:sc= 1.26 USER MOD Single : A 39 ASN : amide:sc= -0.0432 K(o=-0.043,f=-1) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0.571 K(o=0.57,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.167 22.882 29.420 1.00 0.00 N ATOM 179 CA THR A 9 21.297 22.383 28.337 1.00 0.00 C ATOM 180 C THR A 9 21.573 23.143 27.037 1.00 0.00 C ATOM 181 O THR A 9 21.996 24.303 27.052 1.00 0.00 O ATOM 182 CB THR A 9 19.799 22.491 28.682 1.00 0.00 C ATOM 183 OG1 THR A 9 19.428 23.838 28.846 1.00 0.00 O ATOM 184 CG2 THR A 9 19.425 21.732 29.949 1.00 0.00 C ATOM 0 HA THR A 9 21.533 21.327 28.210 1.00 0.00 H new ATOM 0 HB THR A 9 19.264 22.041 27.845 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.522 23.885 29.217 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.358 21.846 30.140 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.661 20.675 29.823 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.989 22.131 30.792 1.00 0.00 H new ATOM 192 N SER A 10 21.282 22.536 25.885 1.00 0.00 N ATOM 193 CA SER A 10 21.307 23.265 24.607 1.00 0.00 C ATOM 194 C SER A 10 20.221 24.352 24.570 1.00 0.00 C ATOM 195 O SER A 10 20.411 25.376 23.923 1.00 0.00 O ATOM 196 CB SER A 10 21.156 22.315 23.415 1.00 0.00 C ATOM 197 OG SER A 10 22.088 21.245 23.476 1.00 0.00 O ATOM 0 H SER A 10 21.028 21.551 25.806 1.00 0.00 H new ATOM 0 HA SER A 10 22.281 23.749 24.529 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.142 21.914 23.395 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.298 22.869 22.487 1.00 0.00 H new ATOM 0 HG SER A 10 21.963 20.658 22.702 1.00 0.00 H new ATOM 203 N GLN A 11 19.134 24.193 25.337 1.00 0.00 N ATOM 204 CA GLN A 11 18.110 25.222 25.554 1.00 0.00 C ATOM 205 C GLN A 11 18.664 26.478 26.256 1.00 0.00 C ATOM 206 O GLN A 11 18.271 27.585 25.883 1.00 0.00 O ATOM 207 CB GLN A 11 16.939 24.596 26.337 1.00 0.00 C ATOM 208 CG GLN A 11 15.787 25.556 26.687 1.00 0.00 C ATOM 209 CD GLN A 11 15.064 26.106 25.461 1.00 0.00 C ATOM 210 OE1 GLN A 11 14.049 25.577 25.026 1.00 0.00 O ATOM 211 NE2 GLN A 11 15.545 27.175 24.862 1.00 0.00 N ATOM 0 H GLN A 11 18.938 23.325 25.835 1.00 0.00 H new ATOM 0 HA GLN A 11 17.756 25.570 24.584 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.535 23.769 25.753 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.329 24.172 27.262 1.00 0.00 H new ATOM 0 HG2 GLN A 11 15.069 25.035 27.320 1.00 0.00 H new ATOM 0 HG3 GLN A 11 16.181 26.388 27.271 1.00 0.00 H new ATOM 0 HE21 GLN A 11 16.390 27.622 25.218 1.00 0.00 H new ATOM 0 HE22 GLN A 11 15.073 27.556 24.042 1.00 0.00 H new ATOM 220 N GLN A 12 19.580 26.335 27.225 1.00 0.00 N ATOM 221 CA GLN A 12 20.290 27.462 27.851 1.00 0.00 C ATOM 222 C GLN A 12 21.260 28.123 26.857 1.00 0.00 C ATOM 223 O GLN A 12 21.261 29.349 26.725 1.00 0.00 O ATOM 224 CB GLN A 12 21.030 26.989 29.122 1.00 0.00 C ATOM 225 CG GLN A 12 20.081 26.732 30.306 1.00 0.00 C ATOM 226 CD GLN A 12 20.748 26.009 31.481 1.00 0.00 C ATOM 227 OE1 GLN A 12 21.206 24.875 31.387 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.829 26.628 32.639 1.00 0.00 N ATOM 0 H GLN A 12 19.852 25.426 27.600 1.00 0.00 H new ATOM 0 HA GLN A 12 19.556 28.213 28.142 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.579 26.074 28.898 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.766 27.740 29.409 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.683 27.685 30.655 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.234 26.140 29.960 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.455 27.571 32.740 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.266 26.164 33.436 1.00 0.00 H new ATOM 237 N LEU A 13 22.035 27.328 26.106 1.00 0.00 N ATOM 238 CA LEU A 13 22.963 27.850 25.091 1.00 0.00 C ATOM 239 C LEU A 13 22.250 28.603 23.958 1.00 0.00 C ATOM 240 O LEU A 13 22.742 29.637 23.515 1.00 0.00 O ATOM 241 CB LEU A 13 23.824 26.717 24.503 1.00 0.00 C ATOM 242 CG LEU A 13 24.752 25.991 25.492 1.00 0.00 C ATOM 243 CD1 LEU A 13 25.650 25.037 24.704 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.640 26.942 26.295 1.00 0.00 C ATOM 0 H LEU A 13 22.037 26.311 26.183 1.00 0.00 H new ATOM 0 HA LEU A 13 23.603 28.567 25.604 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.160 25.980 24.051 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.434 27.131 23.700 1.00 0.00 H new ATOM 0 HG LEU A 13 24.117 25.463 26.204 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.315 24.513 25.390 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.033 24.312 24.173 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.243 25.604 23.986 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.270 26.366 26.973 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.269 27.515 25.614 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.015 27.624 26.871 1.00 0.00 H new ATOM 256 N GLN A 14 21.072 28.139 23.534 1.00 0.00 N ATOM 257 CA GLN A 14 20.297 28.750 22.452 1.00 0.00 C ATOM 258 C GLN A 14 19.817 30.178 22.750 1.00 0.00 C ATOM 259 O GLN A 14 19.631 30.953 21.814 1.00 0.00 O ATOM 260 CB GLN A 14 19.110 27.834 22.102 1.00 0.00 C ATOM 261 CG GLN A 14 19.446 26.886 20.941 1.00 0.00 C ATOM 262 CD GLN A 14 19.468 27.630 19.606 1.00 0.00 C ATOM 263 OE1 GLN A 14 18.440 28.060 19.098 1.00 0.00 O ATOM 264 NE2 GLN A 14 20.614 27.864 19.010 1.00 0.00 N ATOM 0 H GLN A 14 20.624 27.317 23.938 1.00 0.00 H new ATOM 0 HA GLN A 14 20.968 28.850 21.598 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.830 27.250 22.979 1.00 0.00 H new ATOM 0 HB3 GLN A 14 18.246 28.443 21.836 1.00 0.00 H new ATOM 0 HG2 GLN A 14 20.416 26.421 21.117 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.711 26.083 20.900 1.00 0.00 H new ATOM 0 HE21 GLN A 14 21.481 27.514 19.417 1.00 0.00 H new ATOM 0 HE22 GLN A 14 20.637 28.395 18.140 1.00 0.00 H new ATOM 273 N GLU A 15 19.633 30.566 24.015 1.00 0.00 N ATOM 274 CA GLU A 15 19.353 31.967 24.375 1.00 0.00 C ATOM 275 C GLU A 15 20.638 32.800 24.498 1.00 0.00 C ATOM 276 O GLU A 15 20.639 33.984 24.148 1.00 0.00 O ATOM 277 CB GLU A 15 18.529 32.029 25.671 1.00 0.00 C ATOM 278 CG GLU A 15 17.083 31.538 25.499 1.00 0.00 C ATOM 279 CD GLU A 15 16.261 32.474 24.603 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.643 33.437 25.120 1.00 0.00 O ATOM 281 OE2 GLU A 15 16.221 32.275 23.364 1.00 0.00 O ATOM 0 H GLU A 15 19.672 29.931 24.812 1.00 0.00 H new ATOM 0 HA GLU A 15 18.769 32.406 23.566 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.021 31.427 26.435 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.515 33.056 26.035 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.089 30.537 25.068 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.607 31.462 26.477 1.00 0.00 H new ATOM 288 N LEU A 16 21.742 32.186 24.936 1.00 0.00 N ATOM 289 CA LEU A 16 23.051 32.834 25.039 1.00 0.00 C ATOM 290 C LEU A 16 23.627 33.168 23.653 1.00 0.00 C ATOM 291 O LEU A 16 23.970 34.323 23.410 1.00 0.00 O ATOM 292 CB LEU A 16 24.002 31.944 25.866 1.00 0.00 C ATOM 293 CG LEU A 16 23.649 31.869 27.365 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.385 30.709 28.035 1.00 0.00 C ATOM 295 CD2 LEU A 16 24.038 33.154 28.102 1.00 0.00 C ATOM 0 H LEU A 16 21.750 31.210 25.233 1.00 0.00 H new ATOM 0 HA LEU A 16 22.936 33.786 25.556 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.992 30.936 25.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.019 32.322 25.762 1.00 0.00 H new ATOM 0 HG LEU A 16 22.570 31.725 27.424 1.00 0.00 H new ATOM 0 HD11 LEU A 16 24.122 30.674 29.092 1.00 0.00 H new ATOM 0 HD12 LEU A 16 24.098 29.772 27.558 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.461 30.853 27.933 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.774 33.063 29.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.112 33.315 28.010 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.505 33.999 27.666 1.00 0.00 H new ATOM 307 N GLU A 17 23.664 32.212 22.718 1.00 0.00 N ATOM 308 CA GLU A 17 24.188 32.441 21.361 1.00 0.00 C ATOM 309 C GLU A 17 23.295 33.390 20.544 1.00 0.00 C ATOM 310 O GLU A 17 23.808 34.286 19.873 1.00 0.00 O ATOM 311 CB GLU A 17 24.453 31.106 20.632 1.00 0.00 C ATOM 312 CG GLU A 17 23.195 30.416 20.081 1.00 0.00 C ATOM 313 CD GLU A 17 23.513 29.059 19.450 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.009 29.016 18.295 1.00 0.00 O ATOM 315 OE2 GLU A 17 23.218 28.009 20.063 1.00 0.00 O ATOM 0 H GLU A 17 23.334 31.260 22.877 1.00 0.00 H new ATOM 0 HA GLU A 17 25.148 32.947 21.464 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.142 31.288 19.807 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.953 30.425 21.320 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.474 30.281 20.887 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.725 31.060 19.338 1.00 0.00 H new ATOM 322 N ALA A 18 21.965 33.262 20.658 1.00 0.00 N ATOM 323 CA ALA A 18 21.027 34.145 19.966 1.00 0.00 C ATOM 324 C ALA A 18 21.135 35.591 20.469 1.00 0.00 C ATOM 325 O ALA A 18 21.030 36.520 19.670 1.00 0.00 O ATOM 326 CB ALA A 18 19.603 33.602 20.121 1.00 0.00 C ATOM 0 H ALA A 18 21.516 32.547 21.230 1.00 0.00 H new ATOM 0 HA ALA A 18 21.283 34.164 18.907 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.904 34.261 19.605 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.546 32.603 19.690 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.344 33.556 21.179 1.00 0.00 H new ATOM 332 N THR A 19 21.405 35.786 21.766 1.00 0.00 N ATOM 333 CA THR A 19 21.704 37.112 22.327 1.00 0.00 C ATOM 334 C THR A 19 23.068 37.616 21.852 1.00 0.00 C ATOM 335 O THR A 19 23.145 38.733 21.350 1.00 0.00 O ATOM 336 CB THR A 19 21.629 37.120 23.860 1.00 0.00 C ATOM 337 OG1 THR A 19 20.369 36.648 24.285 1.00 0.00 O ATOM 338 CG2 THR A 19 21.765 38.532 24.429 1.00 0.00 C ATOM 0 H THR A 19 21.423 35.033 22.454 1.00 0.00 H new ATOM 0 HA THR A 19 20.936 37.793 21.959 1.00 0.00 H new ATOM 0 HB THR A 19 22.445 36.489 24.212 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.354 35.669 24.238 1.00 0.00 H new ATOM 0 HG21 THR A 19 21.707 38.493 25.517 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.726 38.953 24.132 1.00 0.00 H new ATOM 0 HG23 THR A 19 20.960 39.158 24.045 1.00 0.00 H new ATOM 346 N PHE A 20 24.123 36.796 21.925 1.00 0.00 N ATOM 347 CA PHE A 20 25.485 37.164 21.509 1.00 0.00 C ATOM 348 C PHE A 20 25.550 37.624 20.040 1.00 0.00 C ATOM 349 O PHE A 20 26.283 38.555 19.710 1.00 0.00 O ATOM 350 CB PHE A 20 26.415 35.965 21.765 1.00 0.00 C ATOM 351 CG PHE A 20 27.899 36.283 21.733 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.592 36.363 20.509 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.598 36.486 22.941 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.967 36.661 20.492 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.973 36.780 22.923 1.00 0.00 C ATOM 356 CZ PHE A 20 30.657 36.871 21.699 1.00 0.00 C ATOM 0 H PHE A 20 24.055 35.842 22.280 1.00 0.00 H new ATOM 0 HA PHE A 20 25.812 38.020 22.100 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.172 35.537 22.738 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.207 35.198 21.019 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.066 36.195 19.581 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.075 36.415 23.883 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.493 36.728 19.551 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.504 36.936 23.851 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.712 37.102 21.685 1.00 0.00 H new ATOM 366 N GLN A 21 24.732 37.030 19.163 1.00 0.00 N ATOM 367 CA GLN A 21 24.616 37.400 17.745 1.00 0.00 C ATOM 368 C GLN A 21 23.910 38.744 17.468 1.00 0.00 C ATOM 369 O GLN A 21 24.035 39.262 16.356 1.00 0.00 O ATOM 370 CB GLN A 21 23.933 36.240 16.994 1.00 0.00 C ATOM 371 CG GLN A 21 24.969 35.256 16.426 1.00 0.00 C ATOM 372 CD GLN A 21 25.583 35.813 15.144 1.00 0.00 C ATOM 373 OE1 GLN A 21 26.579 36.525 15.153 1.00 0.00 O ATOM 374 NE2 GLN A 21 24.958 35.586 14.012 1.00 0.00 N ATOM 0 H GLN A 21 24.117 36.260 19.425 1.00 0.00 H new ATOM 0 HA GLN A 21 25.629 37.564 17.378 1.00 0.00 H new ATOM 0 HB2 GLN A 21 23.260 35.713 17.670 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.323 36.638 16.183 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.751 35.076 17.163 1.00 0.00 H new ATOM 0 HG3 GLN A 21 24.495 34.296 16.223 1.00 0.00 H new ATOM 0 HE21 GLN A 21 24.128 34.994 13.998 1.00 0.00 H new ATOM 0 HE22 GLN A 21 25.303 36.002 13.147 1.00 0.00 H new ATOM 383 N ARG A 22 23.207 39.332 18.451 1.00 0.00 N ATOM 384 CA ARG A 22 22.588 40.676 18.359 1.00 0.00 C ATOM 385 C ARG A 22 23.164 41.707 19.335 1.00 0.00 C ATOM 386 O ARG A 22 22.965 42.904 19.124 1.00 0.00 O ATOM 387 CB ARG A 22 21.053 40.579 18.466 1.00 0.00 C ATOM 388 CG ARG A 22 20.549 40.010 19.803 1.00 0.00 C ATOM 389 CD ARG A 22 19.017 39.979 19.843 1.00 0.00 C ATOM 390 NE ARG A 22 18.511 39.096 20.913 1.00 0.00 N ATOM 391 CZ ARG A 22 18.027 37.871 20.787 1.00 0.00 C ATOM 392 NH1 ARG A 22 17.890 37.278 19.637 1.00 0.00 N ATOM 393 NH2 ARG A 22 17.653 37.210 21.844 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.047 38.882 19.352 1.00 0.00 H new ATOM 0 HA ARG A 22 22.848 41.057 17.371 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.627 41.572 18.323 1.00 0.00 H new ATOM 0 HB3 ARG A 22 20.682 39.953 17.655 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.941 39.003 19.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 20.926 40.617 20.626 1.00 0.00 H new ATOM 0 HD2 ARG A 22 18.638 40.989 19.996 1.00 0.00 H new ATOM 0 HD3 ARG A 22 18.636 39.638 18.880 1.00 0.00 H new ATOM 0 HE ARG A 22 18.538 39.475 21.860 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.161 37.759 18.780 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.511 36.332 19.593 1.00 0.00 H new ATOM 0 HH21 ARG A 22 17.733 37.636 22.767 1.00 0.00 H new ATOM 0 HH22 ARG A 22 17.280 36.266 21.749 1.00 0.00 H new ATOM 407 N ASN A 23 23.862 41.273 20.385 1.00 0.00 N ATOM 408 CA ASN A 23 24.555 42.130 21.343 1.00 0.00 C ATOM 409 C ASN A 23 25.704 41.374 22.045 1.00 0.00 C ATOM 410 O ASN A 23 25.472 40.399 22.758 1.00 0.00 O ATOM 411 CB ASN A 23 23.527 42.658 22.363 1.00 0.00 C ATOM 412 CG ASN A 23 24.098 43.730 23.270 1.00 0.00 C ATOM 413 OD1 ASN A 23 25.275 44.063 23.226 1.00 0.00 O ATOM 414 ND2 ASN A 23 23.279 44.327 24.095 1.00 0.00 N ATOM 0 H ASN A 23 23.963 40.281 20.598 1.00 0.00 H new ATOM 0 HA ASN A 23 25.009 42.969 20.817 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.666 43.061 21.829 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.166 41.828 22.971 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.620 45.071 24.703 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.298 44.049 24.131 1.00 0.00 H new ATOM 421 N ARG A 24 26.937 41.873 21.895 1.00 0.00 N ATOM 422 CA ARG A 24 28.178 41.350 22.512 1.00 0.00 C ATOM 423 C ARG A 24 28.717 42.219 23.666 1.00 0.00 C ATOM 424 O ARG A 24 29.784 41.929 24.206 1.00 0.00 O ATOM 425 CB ARG A 24 29.218 41.045 21.409 1.00 0.00 C ATOM 426 CG ARG A 24 29.509 42.252 20.500 1.00 0.00 C ATOM 427 CD ARG A 24 30.486 41.970 19.354 1.00 0.00 C ATOM 428 NE ARG A 24 31.858 41.676 19.803 1.00 0.00 N ATOM 429 CZ ARG A 24 32.955 41.869 19.097 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.974 42.432 17.923 1.00 0.00 N ATOM 431 NH2 ARG A 24 34.098 41.474 19.558 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.113 42.692 21.313 1.00 0.00 H new ATOM 0 HA ARG A 24 27.937 40.411 23.010 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.147 40.717 21.875 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.858 40.217 20.798 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.569 42.607 20.078 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.910 43.061 21.111 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.115 41.126 18.772 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.508 42.832 18.687 1.00 0.00 H new ATOM 0 HE ARG A 24 31.969 41.290 20.741 1.00 0.00 H new ATOM 0 HH11 ARG A 24 32.105 42.754 17.497 1.00 0.00 H new ATOM 0 HH12 ARG A 24 33.858 42.551 17.429 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.150 41.014 20.467 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.947 41.623 19.013 1.00 0.00 H new ATOM 445 N TYR A 25 27.958 43.249 24.061 1.00 0.00 N ATOM 446 CA TYR A 25 28.233 44.177 25.169 1.00 0.00 C ATOM 447 C TYR A 25 26.974 44.458 26.017 1.00 0.00 C ATOM 448 O TYR A 25 26.546 45.612 26.114 1.00 0.00 O ATOM 449 CB TYR A 25 28.863 45.471 24.611 1.00 0.00 C ATOM 450 CG TYR A 25 30.211 45.214 23.982 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.249 44.760 24.808 1.00 0.00 C ATOM 452 CD2 TYR A 25 30.393 45.283 22.588 1.00 0.00 C ATOM 453 CE1 TYR A 25 32.430 44.266 24.241 1.00 0.00 C ATOM 454 CE2 TYR A 25 31.589 44.806 22.017 1.00 0.00 C ATOM 455 CZ TYR A 25 32.590 44.250 22.841 1.00 0.00 C ATOM 456 OH TYR A 25 33.688 43.665 22.290 1.00 0.00 O ATOM 0 H TYR A 25 27.082 43.471 23.588 1.00 0.00 H new ATOM 0 HA TYR A 25 28.946 43.709 25.848 1.00 0.00 H new ATOM 0 HB2 TYR A 25 28.195 45.910 23.871 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.970 46.199 25.415 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.138 44.791 25.882 1.00 0.00 H new ATOM 0 HD2 TYR A 25 29.620 45.699 21.960 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.220 43.896 24.878 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.740 44.866 20.949 1.00 0.00 H new ATOM 0 HH TYR A 25 33.643 43.740 21.314 1.00 0.00 H new ATOM 466 N PRO A 26 26.336 43.431 26.619 1.00 0.00 N ATOM 467 CA PRO A 26 25.132 43.613 27.433 1.00 0.00 C ATOM 468 C PRO A 26 25.399 44.434 28.707 1.00 0.00 C ATOM 469 O PRO A 26 26.533 44.526 29.188 1.00 0.00 O ATOM 470 CB PRO A 26 24.644 42.195 27.755 1.00 0.00 C ATOM 471 CG PRO A 26 25.934 41.375 27.752 1.00 0.00 C ATOM 472 CD PRO A 26 26.748 42.032 26.640 1.00 0.00 C ATOM 0 HA PRO A 26 24.377 44.187 26.896 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.141 42.152 28.721 1.00 0.00 H new ATOM 0 HB3 PRO A 26 23.935 41.834 27.010 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.447 41.424 28.712 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.744 40.322 27.546 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.817 41.942 26.833 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.556 41.553 25.680 1.00 0.00 H new ATOM 480 N ASP A 27 24.327 44.998 29.267 1.00 0.00 N ATOM 481 CA ASP A 27 24.319 45.787 30.505 1.00 0.00 C ATOM 482 C ASP A 27 24.076 44.936 31.763 1.00 0.00 C ATOM 483 O ASP A 27 23.457 43.877 31.664 1.00 0.00 O ATOM 484 CB ASP A 27 23.206 46.830 30.376 1.00 0.00 C ATOM 485 CG ASP A 27 23.199 47.805 31.547 1.00 0.00 C ATOM 486 OD1 ASP A 27 24.100 48.673 31.590 1.00 0.00 O ATOM 487 OD2 ASP A 27 22.307 47.690 32.419 1.00 0.00 O ATOM 0 H ASP A 27 23.398 44.915 28.853 1.00 0.00 H new ATOM 0 HA ASP A 27 25.301 46.244 30.627 1.00 0.00 H new ATOM 0 HB2 ASP A 27 23.333 47.382 29.445 1.00 0.00 H new ATOM 0 HB3 ASP A 27 22.241 46.326 30.318 1.00 0.00 H new ATOM 492 N MET A 28 24.447 45.419 32.960 1.00 0.00 N ATOM 493 CA MET A 28 24.139 44.751 34.238 1.00 0.00 C ATOM 494 C MET A 28 22.676 44.310 34.388 1.00 0.00 C ATOM 495 O MET A 28 22.423 43.204 34.873 1.00 0.00 O ATOM 496 CB MET A 28 24.527 45.636 35.438 1.00 0.00 C ATOM 497 CG MET A 28 23.882 47.027 35.526 1.00 0.00 C ATOM 498 SD MET A 28 24.080 47.835 37.142 1.00 0.00 S ATOM 499 CE MET A 28 25.883 48.027 37.228 1.00 0.00 C ATOM 0 H MET A 28 24.971 46.287 33.070 1.00 0.00 H new ATOM 0 HA MET A 28 24.742 43.843 34.226 1.00 0.00 H new ATOM 0 HB2 MET A 28 24.282 45.093 36.351 1.00 0.00 H new ATOM 0 HB3 MET A 28 25.609 45.766 35.425 1.00 0.00 H new ATOM 0 HG2 MET A 28 24.315 47.666 34.757 1.00 0.00 H new ATOM 0 HG3 MET A 28 22.819 46.937 35.304 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.148 48.573 38.134 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.353 47.044 37.246 1.00 0.00 H new ATOM 0 HE3 MET A 28 26.232 48.580 36.356 1.00 0.00 H new ATOM 509 N SER A 29 21.715 45.134 33.950 1.00 0.00 N ATOM 510 CA SER A 29 20.285 44.829 34.096 1.00 0.00 C ATOM 511 C SER A 29 19.693 44.063 32.899 1.00 0.00 C ATOM 512 O SER A 29 18.571 43.563 32.977 1.00 0.00 O ATOM 513 CB SER A 29 19.500 46.082 34.489 1.00 0.00 C ATOM 514 OG SER A 29 18.260 45.707 35.064 1.00 0.00 O ATOM 0 H SER A 29 21.904 46.024 33.488 1.00 0.00 H new ATOM 0 HA SER A 29 20.184 44.125 34.922 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.076 46.676 35.198 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.331 46.707 33.612 1.00 0.00 H new ATOM 0 HG SER A 29 18.415 45.057 35.780 1.00 0.00 H new ATOM 520 N THR A 30 20.479 43.872 31.830 1.00 0.00 N ATOM 521 CA THR A 30 20.236 42.866 30.779 1.00 0.00 C ATOM 522 C THR A 30 20.840 41.510 31.171 1.00 0.00 C ATOM 523 O THR A 30 20.252 40.462 30.918 1.00 0.00 O ATOM 524 CB THR A 30 20.824 43.328 29.430 1.00 0.00 C ATOM 525 OG1 THR A 30 20.410 44.638 29.106 1.00 0.00 O ATOM 526 CG2 THR A 30 20.400 42.441 28.262 1.00 0.00 C ATOM 0 H THR A 30 21.321 44.424 31.666 1.00 0.00 H new ATOM 0 HA THR A 30 19.157 42.753 30.672 1.00 0.00 H new ATOM 0 HB THR A 30 21.904 43.274 29.566 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.801 44.902 28.247 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.845 42.816 27.340 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.738 41.420 28.439 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.314 42.453 28.172 1.00 0.00 H new ATOM 534 N ARG A 31 21.995 41.506 31.846 1.00 0.00 N ATOM 535 CA ARG A 31 22.705 40.293 32.277 1.00 0.00 C ATOM 536 C ARG A 31 21.904 39.492 33.304 1.00 0.00 C ATOM 537 O ARG A 31 21.832 38.269 33.213 1.00 0.00 O ATOM 538 CB ARG A 31 24.090 40.703 32.810 1.00 0.00 C ATOM 539 CG ARG A 31 25.105 39.567 32.645 1.00 0.00 C ATOM 540 CD ARG A 31 26.473 39.854 33.275 1.00 0.00 C ATOM 541 NE ARG A 31 26.975 41.216 33.004 1.00 0.00 N ATOM 542 CZ ARG A 31 27.364 42.123 33.880 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.430 41.915 35.156 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.717 43.299 33.479 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.474 42.365 32.115 1.00 0.00 H new ATOM 0 HA ARG A 31 22.831 39.625 31.425 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.440 41.587 32.278 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.012 40.974 33.863 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.695 38.660 33.090 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.241 39.367 31.582 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.405 39.709 34.353 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.195 39.128 32.901 1.00 0.00 H new ATOM 0 HE ARG A 31 27.027 41.488 32.022 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.172 41.005 35.538 1.00 0.00 H new ATOM 0 HH12 ARG A 31 27.740 42.661 35.779 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.695 43.527 32.485 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.018 44.000 34.156 1.00 0.00 H new ATOM 558 N GLU A 32 21.243 40.180 34.235 1.00 0.00 N ATOM 559 CA GLU A 32 20.349 39.541 35.209 1.00 0.00 C ATOM 560 C GLU A 32 19.019 39.052 34.596 1.00 0.00 C ATOM 561 O GLU A 32 18.471 38.068 35.087 1.00 0.00 O ATOM 562 CB GLU A 32 20.148 40.456 36.428 1.00 0.00 C ATOM 563 CG GLU A 32 19.268 41.682 36.153 1.00 0.00 C ATOM 564 CD GLU A 32 19.267 42.696 37.308 1.00 0.00 C ATOM 565 OE1 GLU A 32 19.565 42.320 38.471 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.880 43.870 37.072 1.00 0.00 O ATOM 0 H GLU A 32 21.310 41.193 34.338 1.00 0.00 H new ATOM 0 HA GLU A 32 20.839 38.629 35.551 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.701 39.875 37.235 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.123 40.794 36.780 1.00 0.00 H new ATOM 0 HG2 GLU A 32 19.616 42.175 35.245 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.246 41.353 35.965 1.00 0.00 H new ATOM 573 N GLU A 33 18.541 39.653 33.494 1.00 0.00 N ATOM 574 CA GLU A 33 17.398 39.142 32.711 1.00 0.00 C ATOM 575 C GLU A 33 17.748 37.813 32.032 1.00 0.00 C ATOM 576 O GLU A 33 17.021 36.833 32.183 1.00 0.00 O ATOM 577 CB GLU A 33 16.956 40.152 31.635 1.00 0.00 C ATOM 578 CG GLU A 33 16.176 41.343 32.195 1.00 0.00 C ATOM 579 CD GLU A 33 15.905 42.443 31.149 1.00 0.00 C ATOM 580 OE1 GLU A 33 16.233 42.305 29.943 1.00 0.00 O ATOM 581 OE2 GLU A 33 15.314 43.490 31.511 1.00 0.00 O ATOM 0 H GLU A 33 18.938 40.513 33.117 1.00 0.00 H new ATOM 0 HA GLU A 33 16.578 38.988 33.412 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.838 40.520 31.111 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.338 39.638 30.898 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.225 40.990 32.595 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.732 41.773 33.028 1.00 0.00 H new ATOM 588 N ILE A 34 18.908 37.736 31.367 1.00 0.00 N ATOM 589 CA ILE A 34 19.417 36.488 30.772 1.00 0.00 C ATOM 590 C ILE A 34 19.548 35.396 31.849 1.00 0.00 C ATOM 591 O ILE A 34 19.230 34.231 31.592 1.00 0.00 O ATOM 592 CB ILE A 34 20.759 36.746 30.045 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.596 37.757 28.884 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.354 35.436 29.488 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.928 38.368 28.421 1.00 0.00 C ATOM 0 H ILE A 34 19.523 38.537 31.225 1.00 0.00 H new ATOM 0 HA ILE A 34 18.705 36.131 30.028 1.00 0.00 H new ATOM 0 HB ILE A 34 21.438 37.166 30.787 1.00 0.00 H new ATOM 0 HG12 ILE A 34 20.120 37.257 28.040 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.927 38.557 29.199 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.296 35.650 28.983 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.532 34.740 30.308 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.655 34.991 28.779 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.744 39.068 27.606 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.395 38.895 29.253 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.591 37.575 28.076 1.00 0.00 H new ATOM 607 N ALA A 35 19.941 35.765 33.072 1.00 0.00 N ATOM 608 CA ALA A 35 19.988 34.864 34.222 1.00 0.00 C ATOM 609 C ALA A 35 18.597 34.441 34.757 1.00 0.00 C ATOM 610 O ALA A 35 18.506 33.392 35.397 1.00 0.00 O ATOM 611 CB ALA A 35 20.871 35.500 35.300 1.00 0.00 C ATOM 0 H ALA A 35 20.240 36.715 33.292 1.00 0.00 H new ATOM 0 HA ALA A 35 20.427 33.921 33.896 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.918 34.841 36.167 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.875 35.652 34.905 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.449 36.460 35.596 1.00 0.00 H new ATOM 617 N VAL A 36 17.503 35.155 34.457 1.00 0.00 N ATOM 618 CA VAL A 36 16.128 34.640 34.652 1.00 0.00 C ATOM 619 C VAL A 36 15.776 33.665 33.529 1.00 0.00 C ATOM 620 O VAL A 36 15.411 32.522 33.814 1.00 0.00 O ATOM 621 CB VAL A 36 15.058 35.754 34.758 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.658 35.163 34.987 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.324 36.701 35.932 1.00 0.00 C ATOM 0 H VAL A 36 17.538 36.100 34.075 1.00 0.00 H new ATOM 0 HA VAL A 36 16.120 34.124 35.612 1.00 0.00 H new ATOM 0 HB VAL A 36 15.110 36.296 33.814 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.929 35.970 35.057 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.398 34.511 34.154 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.653 34.588 35.913 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.548 37.465 35.966 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.318 36.136 36.864 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.296 37.177 35.803 1.00 0.00 H new ATOM 633 N TRP A 37 15.945 34.068 32.262 1.00 0.00 N ATOM 634 CA TRP A 37 15.539 33.271 31.091 1.00 0.00 C ATOM 635 C TRP A 37 16.236 31.901 31.049 1.00 0.00 C ATOM 636 O TRP A 37 15.597 30.886 30.775 1.00 0.00 O ATOM 637 CB TRP A 37 15.829 34.042 29.788 1.00 0.00 C ATOM 638 CG TRP A 37 15.454 35.498 29.707 1.00 0.00 C ATOM 639 CD1 TRP A 37 16.111 36.403 28.944 1.00 0.00 C ATOM 640 CD2 TRP A 37 14.402 36.258 30.395 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.572 37.659 29.126 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.529 37.634 30.026 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.368 35.941 31.305 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.700 38.638 30.551 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.537 36.943 31.847 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.706 38.288 31.478 1.00 0.00 C ATOM 0 H TRP A 37 16.370 34.962 32.017 1.00 0.00 H new ATOM 0 HA TRP A 37 14.467 33.096 31.182 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.898 33.965 29.590 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.317 33.524 28.977 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.938 36.174 28.288 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.903 38.500 28.654 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.211 34.911 31.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.825 39.666 30.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.764 36.674 32.552 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.073 39.051 31.907 1.00 0.00 H new ATOM 657 N THR A 38 17.529 31.860 31.382 1.00 0.00 N ATOM 658 CA THR A 38 18.353 30.634 31.433 1.00 0.00 C ATOM 659 C THR A 38 18.445 30.002 32.830 1.00 0.00 C ATOM 660 O THR A 38 18.993 28.905 32.970 1.00 0.00 O ATOM 661 CB THR A 38 19.767 30.899 30.892 1.00 0.00 C ATOM 662 OG1 THR A 38 20.427 31.849 31.698 1.00 0.00 O ATOM 663 CG2 THR A 38 19.779 31.413 29.454 1.00 0.00 C ATOM 0 H THR A 38 18.053 32.699 31.632 1.00 0.00 H new ATOM 0 HA THR A 38 17.838 29.915 30.796 1.00 0.00 H new ATOM 0 HB THR A 38 20.277 29.936 30.913 1.00 0.00 H new ATOM 0 HG1 THR A 38 20.196 32.752 31.395 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.808 31.579 29.136 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.311 30.677 28.800 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.226 32.351 29.398 1.00 0.00 H new ATOM 671 N ASN A 39 17.905 30.669 33.859 1.00 0.00 N ATOM 672 CA ASN A 39 17.981 30.305 35.282 1.00 0.00 C ATOM 673 C ASN A 39 19.420 30.157 35.848 1.00 0.00 C ATOM 674 O ASN A 39 19.689 29.333 36.731 1.00 0.00 O ATOM 675 CB ASN A 39 17.045 29.120 35.550 1.00 0.00 C ATOM 676 CG ASN A 39 16.609 28.997 36.998 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.562 29.953 37.768 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.237 27.807 37.392 1.00 0.00 N ATOM 0 H ASN A 39 17.373 31.527 33.713 1.00 0.00 H new ATOM 0 HA ASN A 39 17.620 31.151 35.866 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.160 29.219 34.921 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.546 28.199 35.252 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.904 27.666 38.346 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.280 27.019 36.745 1.00 0.00 H new ATOM 685 N LEU A 40 20.348 30.960 35.324 1.00 0.00 N ATOM 686 CA LEU A 40 21.733 31.141 35.789 1.00 0.00 C ATOM 687 C LEU A 40 21.800 32.137 36.971 1.00 0.00 C ATOM 688 O LEU A 40 20.773 32.551 37.509 1.00 0.00 O ATOM 689 CB LEU A 40 22.573 31.598 34.567 1.00 0.00 C ATOM 690 CG LEU A 40 23.336 30.470 33.844 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.436 29.319 33.402 1.00 0.00 C ATOM 692 CD2 LEU A 40 24.032 31.042 32.607 1.00 0.00 C ATOM 0 H LEU A 40 20.143 31.541 34.511 1.00 0.00 H new ATOM 0 HA LEU A 40 22.141 30.208 36.177 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.911 32.085 33.851 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.291 32.348 34.898 1.00 0.00 H new ATOM 0 HG LEU A 40 24.053 30.070 34.561 1.00 0.00 H new ATOM 0 HD11 LEU A 40 23.036 28.560 32.900 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.951 28.880 34.274 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.677 29.694 32.715 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.573 30.247 32.093 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.287 31.467 31.935 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.733 31.820 32.911 1.00 0.00 H new ATOM 704 N THR A 41 23.008 32.532 37.384 1.00 0.00 N ATOM 705 CA THR A 41 23.242 33.791 38.124 1.00 0.00 C ATOM 706 C THR A 41 23.845 34.836 37.175 1.00 0.00 C ATOM 707 O THR A 41 24.358 34.480 36.110 1.00 0.00 O ATOM 708 CB THR A 41 24.100 33.613 39.397 1.00 0.00 C ATOM 709 OG1 THR A 41 25.473 33.787 39.143 1.00 0.00 O ATOM 710 CG2 THR A 41 23.942 32.262 40.095 1.00 0.00 C ATOM 0 H THR A 41 23.857 31.992 37.218 1.00 0.00 H new ATOM 0 HA THR A 41 22.275 34.141 38.485 1.00 0.00 H new ATOM 0 HB THR A 41 23.717 34.391 40.058 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.977 33.667 39.975 1.00 0.00 H new ATOM 0 HG21 THR A 41 24.582 32.231 40.977 1.00 0.00 H new ATOM 0 HG22 THR A 41 22.903 32.127 40.396 1.00 0.00 H new ATOM 0 HG23 THR A 41 24.228 31.463 39.411 1.00 0.00 H new ATOM 718 N GLU A 42 23.805 36.120 37.545 1.00 0.00 N ATOM 719 CA GLU A 42 24.384 37.221 36.753 1.00 0.00 C ATOM 720 C GLU A 42 25.850 36.944 36.371 1.00 0.00 C ATOM 721 O GLU A 42 26.216 37.035 35.193 1.00 0.00 O ATOM 722 CB GLU A 42 24.208 38.524 37.560 1.00 0.00 C ATOM 723 CG GLU A 42 24.944 39.761 37.031 1.00 0.00 C ATOM 724 CD GLU A 42 26.407 39.833 37.494 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.678 40.142 38.677 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.319 39.656 36.656 1.00 0.00 O ATOM 0 H GLU A 42 23.366 36.432 38.411 1.00 0.00 H new ATOM 0 HA GLU A 42 23.862 37.317 35.801 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.144 38.755 37.608 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.540 38.340 38.582 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.913 39.757 35.941 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.420 40.658 37.361 1.00 0.00 H new ATOM 733 N ALA A 43 26.662 36.510 37.339 1.00 0.00 N ATOM 734 CA ALA A 43 28.067 36.191 37.113 1.00 0.00 C ATOM 735 C ALA A 43 28.262 35.026 36.124 1.00 0.00 C ATOM 736 O ALA A 43 29.144 35.102 35.270 1.00 0.00 O ATOM 737 CB ALA A 43 28.714 35.903 38.470 1.00 0.00 C ATOM 0 H ALA A 43 26.359 36.371 38.303 1.00 0.00 H new ATOM 0 HA ALA A 43 28.554 37.045 36.643 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.767 35.661 38.327 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.627 36.782 39.109 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.209 35.060 38.942 1.00 0.00 H new ATOM 743 N ARG A 44 27.418 33.978 36.153 1.00 0.00 N ATOM 744 CA ARG A 44 27.543 32.834 35.220 1.00 0.00 C ATOM 745 C ARG A 44 27.370 33.263 33.758 1.00 0.00 C ATOM 746 O ARG A 44 28.048 32.726 32.882 1.00 0.00 O ATOM 747 CB ARG A 44 26.549 31.703 35.546 1.00 0.00 C ATOM 748 CG ARG A 44 26.477 31.247 37.010 1.00 0.00 C ATOM 749 CD ARG A 44 27.808 30.776 37.612 1.00 0.00 C ATOM 750 NE ARG A 44 27.719 30.544 39.068 1.00 0.00 N ATOM 751 CZ ARG A 44 27.008 29.628 39.700 1.00 0.00 C ATOM 752 NH1 ARG A 44 26.309 28.714 39.097 1.00 0.00 N ATOM 753 NH2 ARG A 44 26.971 29.600 40.995 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.642 33.896 36.810 1.00 0.00 H new ATOM 0 HA ARG A 44 28.555 32.452 35.355 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.554 32.027 35.242 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.804 30.839 34.933 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.095 32.071 37.613 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.754 30.435 37.086 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.121 29.855 37.119 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.578 31.522 37.412 1.00 0.00 H new ATOM 0 HE ARG A 44 28.273 31.166 39.656 1.00 0.00 H new ATOM 0 HH11 ARG A 44 26.289 28.677 38.078 1.00 0.00 H new ATOM 0 HH12 ARG A 44 25.780 28.034 39.643 1.00 0.00 H new ATOM 0 HH21 ARG A 44 27.494 30.289 41.535 1.00 0.00 H new ATOM 0 HH22 ARG A 44 26.419 28.889 41.474 1.00 0.00 H new ATOM 767 N VAL A 45 26.511 34.256 33.501 1.00 0.00 N ATOM 768 CA VAL A 45 26.331 34.870 32.172 1.00 0.00 C ATOM 769 C VAL A 45 27.547 35.730 31.803 1.00 0.00 C ATOM 770 O VAL A 45 28.088 35.573 30.707 1.00 0.00 O ATOM 771 CB VAL A 45 25.026 35.691 32.115 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.803 36.318 30.733 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.791 34.838 32.436 1.00 0.00 C ATOM 0 H VAL A 45 25.911 34.664 34.218 1.00 0.00 H new ATOM 0 HA VAL A 45 26.250 34.071 31.435 1.00 0.00 H new ATOM 0 HB VAL A 45 25.146 36.471 32.867 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.873 36.887 30.737 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.634 36.983 30.497 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.743 35.531 29.982 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.897 35.459 32.384 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.712 34.026 31.713 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.886 34.423 33.439 1.00 0.00 H new ATOM 783 N ARG A 46 28.043 36.561 32.737 1.00 0.00 N ATOM 784 CA ARG A 46 29.258 37.395 32.567 1.00 0.00 C ATOM 785 C ARG A 46 30.472 36.562 32.133 1.00 0.00 C ATOM 786 O ARG A 46 31.246 36.969 31.263 1.00 0.00 O ATOM 787 CB ARG A 46 29.563 38.117 33.900 1.00 0.00 C ATOM 788 CG ARG A 46 30.283 39.458 33.695 1.00 0.00 C ATOM 789 CD ARG A 46 30.950 39.991 34.973 1.00 0.00 C ATOM 790 NE ARG A 46 30.069 40.014 36.157 1.00 0.00 N ATOM 791 CZ ARG A 46 30.435 40.334 37.385 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.652 40.688 37.688 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.572 40.279 38.352 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.606 36.678 33.651 1.00 0.00 H new ATOM 0 HA ARG A 46 29.066 38.121 31.777 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.630 38.288 34.438 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.178 37.471 34.526 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.040 39.341 32.920 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.567 40.195 33.332 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.822 39.377 35.196 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.312 41.002 34.785 1.00 0.00 H new ATOM 0 HE ARG A 46 29.091 39.760 36.014 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.368 40.726 36.962 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.889 40.927 38.651 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.612 39.989 38.163 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.853 40.526 39.301 1.00 0.00 H new ATOM 807 N VAL A 47 30.590 35.375 32.730 1.00 0.00 N ATOM 808 CA VAL A 47 31.624 34.362 32.490 1.00 0.00 C ATOM 809 C VAL A 47 31.455 33.648 31.145 1.00 0.00 C ATOM 810 O VAL A 47 32.457 33.367 30.482 1.00 0.00 O ATOM 811 CB VAL A 47 31.622 33.371 33.671 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.442 32.106 33.414 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.197 34.065 34.913 1.00 0.00 C ATOM 0 H VAL A 47 29.923 35.074 33.441 1.00 0.00 H new ATOM 0 HA VAL A 47 32.592 34.858 32.429 1.00 0.00 H new ATOM 0 HB VAL A 47 30.585 33.067 33.813 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.394 31.457 34.288 1.00 0.00 H new ATOM 0 HG12 VAL A 47 32.038 31.580 32.549 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.480 32.378 33.221 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.198 33.368 35.751 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.218 34.389 34.709 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.584 34.932 35.162 1.00 0.00 H new ATOM 823 N TRP A 48 30.227 33.389 30.686 1.00 0.00 N ATOM 824 CA TRP A 48 30.018 32.750 29.381 1.00 0.00 C ATOM 825 C TRP A 48 30.483 33.661 28.236 1.00 0.00 C ATOM 826 O TRP A 48 31.194 33.211 27.341 1.00 0.00 O ATOM 827 CB TRP A 48 28.557 32.317 29.207 1.00 0.00 C ATOM 828 CG TRP A 48 28.332 31.357 28.074 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.383 30.008 28.175 1.00 0.00 C ATOM 830 CD2 TRP A 48 28.019 31.637 26.670 1.00 0.00 C ATOM 831 NE1 TRP A 48 28.138 29.435 26.940 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.894 30.392 25.980 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.823 32.811 25.909 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.589 30.314 24.614 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.503 32.744 24.538 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.385 31.501 23.890 1.00 0.00 C ATOM 0 H TRP A 48 29.369 33.609 31.192 1.00 0.00 H new ATOM 0 HA TRP A 48 30.630 31.849 29.345 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.213 31.856 30.133 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.944 33.203 29.045 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.585 29.461 29.084 1.00 0.00 H new ATOM 0 HE1 TRP A 48 28.138 28.431 26.763 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.920 33.775 26.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.512 29.354 24.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.347 33.655 23.980 1.00 0.00 H new ATOM 0 HH2 TRP A 48 27.138 31.459 22.839 1.00 0.00 H new ATOM 847 N PHE A 49 30.177 34.963 28.301 1.00 0.00 N ATOM 848 CA PHE A 49 30.553 35.934 27.261 1.00 0.00 C ATOM 849 C PHE A 49 32.078 36.073 27.085 1.00 0.00 C ATOM 850 O PHE A 49 32.561 36.065 25.946 1.00 0.00 O ATOM 851 CB PHE A 49 29.883 37.289 27.556 1.00 0.00 C ATOM 852 CG PHE A 49 28.468 37.427 27.010 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.426 36.606 27.487 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.191 38.378 26.007 1.00 0.00 C ATOM 855 CE1 PHE A 49 26.129 36.719 26.956 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.894 38.490 25.474 1.00 0.00 C ATOM 857 CZ PHE A 49 25.863 37.658 25.944 1.00 0.00 C ATOM 0 H PHE A 49 29.660 35.376 29.078 1.00 0.00 H new ATOM 0 HA PHE A 49 30.189 35.556 26.306 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.859 37.440 28.635 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.500 38.084 27.136 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.625 35.885 28.266 1.00 0.00 H new ATOM 0 HD2 PHE A 49 28.978 39.024 25.646 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.337 36.084 27.326 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.690 39.217 24.702 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.869 37.740 25.529 1.00 0.00 H new ATOM 867 N LYS A 50 32.859 36.107 28.179 1.00 0.00 N ATOM 868 CA LYS A 50 34.332 36.210 28.094 1.00 0.00 C ATOM 869 C LYS A 50 35.009 34.910 27.643 1.00 0.00 C ATOM 870 O LYS A 50 36.038 34.967 26.968 1.00 0.00 O ATOM 871 CB LYS A 50 34.929 36.800 29.384 1.00 0.00 C ATOM 872 CG LYS A 50 34.879 35.849 30.589 1.00 0.00 C ATOM 873 CD LYS A 50 35.240 36.542 31.907 1.00 0.00 C ATOM 874 CE LYS A 50 36.680 37.070 31.958 1.00 0.00 C ATOM 875 NZ LYS A 50 36.968 37.680 33.274 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.498 36.065 29.132 1.00 0.00 H new ATOM 0 HA LYS A 50 34.553 36.919 27.296 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.966 37.079 29.197 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.393 37.715 29.634 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.879 35.424 30.669 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.565 35.019 30.420 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.553 37.372 32.069 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.091 35.840 32.728 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.378 36.255 31.769 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.830 37.807 31.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.947 38.031 33.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.314 38.472 33.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.845 36.967 34.021 1.00 0.00 H new ATOM 889 N ASN A 51 34.413 33.748 27.928 1.00 0.00 N ATOM 890 CA ASN A 51 34.860 32.463 27.370 1.00 0.00 C ATOM 891 C ASN A 51 34.425 32.276 25.900 1.00 0.00 C ATOM 892 O ASN A 51 35.137 31.629 25.131 1.00 0.00 O ATOM 893 CB ASN A 51 34.379 31.311 28.267 1.00 0.00 C ATOM 894 CG ASN A 51 35.179 31.190 29.555 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.354 30.850 29.556 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.581 31.473 30.684 1.00 0.00 N ATOM 0 H ASN A 51 33.609 33.669 28.550 1.00 0.00 H new ATOM 0 HA ASN A 51 35.950 32.459 27.356 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.328 31.462 28.511 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.446 30.374 27.714 1.00 0.00 H new ATOM 0 HD21 ASN A 51 35.095 31.410 31.563 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.601 31.757 30.685 1.00 0.00 H new ATOM 903 N ARG A 52 33.314 32.887 25.461 1.00 0.00 N ATOM 904 CA ARG A 52 32.827 32.804 24.071 1.00 0.00 C ATOM 905 C ARG A 52 33.721 33.539 23.071 1.00 0.00 C ATOM 906 O ARG A 52 33.914 33.032 21.963 1.00 0.00 O ATOM 907 CB ARG A 52 31.358 33.270 24.015 1.00 0.00 C ATOM 908 CG ARG A 52 30.640 33.005 22.677 1.00 0.00 C ATOM 909 CD ARG A 52 30.759 31.568 22.141 1.00 0.00 C ATOM 910 NE ARG A 52 30.619 30.535 23.188 1.00 0.00 N ATOM 911 CZ ARG A 52 30.950 29.263 23.065 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.312 28.739 21.933 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.973 28.477 24.094 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.722 33.458 26.064 1.00 0.00 H new ATOM 0 HA ARG A 52 32.874 31.761 23.758 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.804 32.773 24.812 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.324 34.340 24.223 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.583 33.244 22.797 1.00 0.00 H new ATOM 0 HG3 ARG A 52 31.039 33.689 21.928 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.995 31.408 21.380 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.726 31.450 21.652 1.00 0.00 H new ATOM 0 HE ARG A 52 30.233 30.831 24.085 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.349 29.316 21.093 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.559 27.751 21.884 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.733 28.838 25.017 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.231 27.497 23.981 1.00 0.00 H new