USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 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 29 SER OG : rot 180:sc= 0.0037 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 9 THR OG1 : rot 180:sc= -0.0193 USER MOD Set 2.2: A 12 GLN : amide:sc= -0.252 K(o=-0.27,f=0.45) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.935 K(o=0.93,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.85! K(o=-0.85!,f=0) USER MOD Single : A 19 THR OG1 : rot 61:sc= 1.21 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 23 ASN : amide:sc= 0.446 K(o=0.45,f=-5.2!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0.712 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -77:sc= 1.34 USER MOD Single : A 39 ASN : amide:sc=-0.00099 K(o=-0.00099,f=-0.79) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.365 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 21.639 22.766 28.796 1.00 0.00 N ATOM 179 CA THR A 9 20.787 22.221 27.729 1.00 0.00 C ATOM 180 C THR A 9 20.859 23.107 26.482 1.00 0.00 C ATOM 181 O THR A 9 21.169 24.300 26.566 1.00 0.00 O ATOM 182 CB THR A 9 19.329 22.009 28.170 1.00 0.00 C ATOM 183 OG1 THR A 9 18.602 23.215 28.164 1.00 0.00 O ATOM 184 CG2 THR A 9 19.195 21.397 29.565 1.00 0.00 C ATOM 0 HA THR A 9 21.179 21.233 27.488 1.00 0.00 H new ATOM 0 HB THR A 9 18.924 21.310 27.439 1.00 0.00 H new ATOM 0 HG1 THR A 9 17.680 23.043 28.448 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.140 21.276 29.810 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.686 20.424 29.584 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.664 22.054 30.297 1.00 0.00 H new ATOM 192 N SER A 10 20.550 22.561 25.304 1.00 0.00 N ATOM 193 CA SER A 10 20.583 23.339 24.054 1.00 0.00 C ATOM 194 C SER A 10 19.559 24.490 24.061 1.00 0.00 C ATOM 195 O SER A 10 19.844 25.573 23.555 1.00 0.00 O ATOM 196 CB SER A 10 20.386 22.418 22.844 1.00 0.00 C ATOM 197 OG SER A 10 21.209 21.265 22.959 1.00 0.00 O ATOM 0 H SER A 10 20.274 21.586 25.185 1.00 0.00 H new ATOM 0 HA SER A 10 21.568 23.800 23.976 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.340 22.120 22.772 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.628 22.955 21.927 1.00 0.00 H new ATOM 0 HG SER A 10 21.071 20.686 22.181 1.00 0.00 H new ATOM 203 N GLN A 11 18.417 24.312 24.741 1.00 0.00 N ATOM 204 CA GLN A 11 17.424 25.365 24.995 1.00 0.00 C ATOM 205 C GLN A 11 17.992 26.548 25.810 1.00 0.00 C ATOM 206 O GLN A 11 17.571 27.687 25.585 1.00 0.00 O ATOM 207 CB GLN A 11 16.211 24.716 25.694 1.00 0.00 C ATOM 208 CG GLN A 11 15.119 25.667 26.218 1.00 0.00 C ATOM 209 CD GLN A 11 14.351 26.431 25.141 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.197 26.137 24.857 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.926 27.450 24.546 1.00 0.00 N ATOM 0 H GLN A 11 18.152 23.411 25.139 1.00 0.00 H new ATOM 0 HA GLN A 11 17.121 25.802 24.044 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.748 24.020 24.994 1.00 0.00 H new ATOM 0 HB3 GLN A 11 16.579 24.126 26.534 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.408 25.088 26.807 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.581 26.388 26.893 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.887 27.700 24.778 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.412 27.992 23.852 1.00 0.00 H new ATOM 220 N GLN A 12 18.947 26.319 26.721 1.00 0.00 N ATOM 221 CA GLN A 12 19.653 27.400 27.424 1.00 0.00 C ATOM 222 C GLN A 12 20.653 28.099 26.489 1.00 0.00 C ATOM 223 O GLN A 12 20.644 29.325 26.375 1.00 0.00 O ATOM 224 CB GLN A 12 20.380 26.866 28.675 1.00 0.00 C ATOM 225 CG GLN A 12 19.449 26.251 29.731 1.00 0.00 C ATOM 226 CD GLN A 12 20.250 25.669 30.892 1.00 0.00 C ATOM 227 OE1 GLN A 12 20.682 24.524 30.892 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.528 26.447 31.909 1.00 0.00 N ATOM 0 H GLN A 12 19.251 25.384 26.991 1.00 0.00 H new ATOM 0 HA GLN A 12 18.908 28.128 27.744 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.107 26.115 28.366 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.940 27.682 29.132 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.762 27.011 30.103 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.842 25.469 29.275 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.178 27.405 31.929 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.095 26.095 32.681 1.00 0.00 H new ATOM 237 N LEU A 13 21.485 27.323 25.782 1.00 0.00 N ATOM 238 CA LEU A 13 22.545 27.850 24.910 1.00 0.00 C ATOM 239 C LEU A 13 22.011 28.717 23.763 1.00 0.00 C ATOM 240 O LEU A 13 22.620 29.741 23.441 1.00 0.00 O ATOM 241 CB LEU A 13 23.380 26.688 24.340 1.00 0.00 C ATOM 242 CG LEU A 13 24.204 25.903 25.375 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.986 24.803 24.663 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.208 26.790 26.110 1.00 0.00 C ATOM 0 H LEU A 13 21.442 26.304 25.799 1.00 0.00 H new ATOM 0 HA LEU A 13 23.167 28.496 25.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.709 25.995 23.832 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.059 27.086 23.585 1.00 0.00 H new ATOM 0 HG LEU A 13 23.503 25.494 26.103 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.572 24.243 25.392 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.291 24.129 24.161 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.654 25.250 23.927 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.765 26.190 26.830 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.900 27.229 25.391 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.676 27.584 26.634 1.00 0.00 H new ATOM 256 N GLN A 14 20.857 28.360 23.186 1.00 0.00 N ATOM 257 CA GLN A 14 20.310 29.067 22.025 1.00 0.00 C ATOM 258 C GLN A 14 20.005 30.550 22.306 1.00 0.00 C ATOM 259 O GLN A 14 19.997 31.351 21.372 1.00 0.00 O ATOM 260 CB GLN A 14 19.092 28.306 21.456 1.00 0.00 C ATOM 261 CG GLN A 14 17.727 28.632 22.093 1.00 0.00 C ATOM 262 CD GLN A 14 16.844 29.521 21.209 1.00 0.00 C ATOM 263 OE1 GLN A 14 15.777 29.117 20.765 1.00 0.00 O ATOM 264 NE2 GLN A 14 17.209 30.749 20.917 1.00 0.00 N ATOM 0 H GLN A 14 20.282 27.581 23.508 1.00 0.00 H new ATOM 0 HA GLN A 14 21.085 29.082 21.259 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.029 28.511 20.387 1.00 0.00 H new ATOM 0 HB3 GLN A 14 19.274 27.237 21.565 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.200 27.701 22.303 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.889 29.129 23.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 18.092 31.116 21.271 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.609 31.335 20.336 1.00 0.00 H new ATOM 273 N GLU A 15 19.736 30.929 23.562 1.00 0.00 N ATOM 274 CA GLU A 15 19.470 32.317 23.968 1.00 0.00 C ATOM 275 C GLU A 15 20.756 33.118 24.211 1.00 0.00 C ATOM 276 O GLU A 15 20.768 34.340 24.030 1.00 0.00 O ATOM 277 CB GLU A 15 18.639 32.342 25.262 1.00 0.00 C ATOM 278 CG GLU A 15 17.224 31.764 25.125 1.00 0.00 C ATOM 279 CD GLU A 15 16.299 32.553 24.185 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.597 33.727 23.837 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.232 31.996 23.836 1.00 0.00 O ATOM 0 H GLU A 15 19.696 30.269 24.339 1.00 0.00 H new ATOM 0 HA GLU A 15 18.925 32.779 23.145 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.172 31.784 26.031 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.564 33.372 25.610 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.298 30.738 24.764 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.766 31.722 26.113 1.00 0.00 H new ATOM 288 N LEU A 16 21.837 32.439 24.606 1.00 0.00 N ATOM 289 CA LEU A 16 23.133 33.050 24.906 1.00 0.00 C ATOM 290 C LEU A 16 23.862 33.441 23.617 1.00 0.00 C ATOM 291 O LEU A 16 24.306 34.584 23.500 1.00 0.00 O ATOM 292 CB LEU A 16 23.966 32.090 25.778 1.00 0.00 C ATOM 293 CG LEU A 16 23.332 31.753 27.143 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.160 30.691 27.862 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.242 32.980 28.057 1.00 0.00 C ATOM 0 H LEU A 16 21.834 31.426 24.728 1.00 0.00 H new ATOM 0 HA LEU A 16 22.979 33.970 25.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.124 31.163 25.226 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.948 32.532 25.947 1.00 0.00 H new ATOM 0 HG LEU A 16 22.325 31.389 26.938 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.702 30.462 28.824 1.00 0.00 H new ATOM 0 HD12 LEU A 16 24.199 29.787 27.254 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.171 31.065 28.022 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.789 32.694 29.006 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.242 33.374 28.236 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.630 33.745 27.579 1.00 0.00 H new ATOM 307 N GLU A 17 23.874 32.564 22.606 1.00 0.00 N ATOM 308 CA GLU A 17 24.382 32.921 21.273 1.00 0.00 C ATOM 309 C GLU A 17 23.533 34.023 20.615 1.00 0.00 C ATOM 310 O GLU A 17 24.083 34.992 20.094 1.00 0.00 O ATOM 311 CB GLU A 17 24.541 31.677 20.381 1.00 0.00 C ATOM 312 CG GLU A 17 23.219 31.026 19.938 1.00 0.00 C ATOM 313 CD GLU A 17 23.429 29.777 19.073 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.361 29.760 18.233 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.627 28.824 19.192 1.00 0.00 O ATOM 0 H GLU A 17 23.539 31.604 22.684 1.00 0.00 H new ATOM 0 HA GLU A 17 25.379 33.342 21.400 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.108 31.955 19.493 1.00 0.00 H new ATOM 0 HB3 GLU A 17 25.132 30.936 20.918 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.639 30.757 20.821 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.631 31.754 19.379 1.00 0.00 H new ATOM 322 N ALA A 18 22.200 33.948 20.734 1.00 0.00 N ATOM 323 CA ALA A 18 21.285 34.966 20.218 1.00 0.00 C ATOM 324 C ALA A 18 21.492 36.338 20.885 1.00 0.00 C ATOM 325 O ALA A 18 21.301 37.371 20.237 1.00 0.00 O ATOM 326 CB ALA A 18 19.851 34.466 20.413 1.00 0.00 C ATOM 0 H ALA A 18 21.726 33.171 21.195 1.00 0.00 H new ATOM 0 HA ALA A 18 21.490 35.118 19.158 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.151 35.211 20.034 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.715 33.531 19.870 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.665 34.300 21.474 1.00 0.00 H new ATOM 332 N THR A 19 21.930 36.358 22.150 1.00 0.00 N ATOM 333 CA THR A 19 22.366 37.584 22.832 1.00 0.00 C ATOM 334 C THR A 19 23.716 38.047 22.292 1.00 0.00 C ATOM 335 O THR A 19 23.815 39.177 21.827 1.00 0.00 O ATOM 336 CB THR A 19 22.444 37.420 24.357 1.00 0.00 C ATOM 337 OG1 THR A 19 21.218 36.931 24.853 1.00 0.00 O ATOM 338 CG2 THR A 19 22.701 38.761 25.051 1.00 0.00 C ATOM 0 H THR A 19 21.992 35.522 22.731 1.00 0.00 H new ATOM 0 HA THR A 19 21.609 38.340 22.625 1.00 0.00 H new ATOM 0 HB THR A 19 23.262 36.729 24.561 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.030 36.055 24.455 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.750 38.609 26.129 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.645 39.178 24.700 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.891 39.452 24.819 1.00 0.00 H new ATOM 346 N PHE A 20 24.740 37.190 22.282 1.00 0.00 N ATOM 347 CA PHE A 20 26.102 37.551 21.862 1.00 0.00 C ATOM 348 C PHE A 20 26.138 38.151 20.442 1.00 0.00 C ATOM 349 O PHE A 20 26.830 39.140 20.197 1.00 0.00 O ATOM 350 CB PHE A 20 26.981 36.293 21.968 1.00 0.00 C ATOM 351 CG PHE A 20 28.478 36.546 21.957 1.00 0.00 C ATOM 352 CD1 PHE A 20 29.158 36.791 20.746 1.00 0.00 C ATOM 353 CD2 PHE A 20 29.206 36.498 23.161 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.549 36.996 20.747 1.00 0.00 C ATOM 355 CE2 PHE A 20 30.599 36.705 23.162 1.00 0.00 C ATOM 356 CZ PHE A 20 31.271 36.953 21.953 1.00 0.00 C ATOM 0 H PHE A 20 24.649 36.215 22.568 1.00 0.00 H new ATOM 0 HA PHE A 20 26.486 38.332 22.518 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.725 35.767 22.888 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.735 35.627 21.141 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.609 36.821 19.816 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.693 36.301 24.091 1.00 0.00 H new ATOM 0 HE1 PHE A 20 31.065 37.187 19.818 1.00 0.00 H new ATOM 0 HE2 PHE A 20 31.150 36.673 24.090 1.00 0.00 H new ATOM 0 HZ PHE A 20 32.339 37.110 21.950 1.00 0.00 H new ATOM 366 N GLN A 21 25.322 37.620 19.525 1.00 0.00 N ATOM 367 CA GLN A 21 25.219 38.062 18.128 1.00 0.00 C ATOM 368 C GLN A 21 24.524 39.428 17.933 1.00 0.00 C ATOM 369 O GLN A 21 24.694 40.042 16.876 1.00 0.00 O ATOM 370 CB GLN A 21 24.500 36.961 17.326 1.00 0.00 C ATOM 371 CG GLN A 21 25.315 35.657 17.232 1.00 0.00 C ATOM 372 CD GLN A 21 26.406 35.722 16.175 1.00 0.00 C ATOM 373 OE1 GLN A 21 27.447 36.341 16.354 1.00 0.00 O ATOM 374 NE2 GLN A 21 26.213 35.109 15.032 1.00 0.00 N ATOM 0 H GLN A 21 24.694 36.846 19.741 1.00 0.00 H new ATOM 0 HA GLN A 21 26.234 38.220 17.763 1.00 0.00 H new ATOM 0 HB2 GLN A 21 23.538 36.749 17.792 1.00 0.00 H new ATOM 0 HB3 GLN A 21 24.293 37.327 16.320 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.766 35.445 18.201 1.00 0.00 H new ATOM 0 HG3 GLN A 21 24.643 34.829 17.005 1.00 0.00 H new ATOM 0 HE21 GLN A 21 25.350 34.590 14.871 1.00 0.00 H new ATOM 0 HE22 GLN A 21 26.926 35.151 14.304 1.00 0.00 H new ATOM 383 N ARG A 22 23.781 39.934 18.932 1.00 0.00 N ATOM 384 CA ARG A 22 23.157 41.280 18.924 1.00 0.00 C ATOM 385 C ARG A 22 23.786 42.260 19.927 1.00 0.00 C ATOM 386 O ARG A 22 23.698 43.476 19.746 1.00 0.00 O ATOM 387 CB ARG A 22 21.625 41.150 19.077 1.00 0.00 C ATOM 388 CG ARG A 22 21.140 40.871 20.513 1.00 0.00 C ATOM 389 CD ARG A 22 19.664 40.456 20.619 1.00 0.00 C ATOM 390 NE ARG A 22 18.741 41.458 20.054 1.00 0.00 N ATOM 391 CZ ARG A 22 18.063 41.368 18.923 1.00 0.00 C ATOM 392 NH1 ARG A 22 18.168 40.372 18.093 1.00 0.00 N ATOM 393 NH2 ARG A 22 17.254 42.326 18.585 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.590 39.413 19.788 1.00 0.00 H new ATOM 0 HA ARG A 22 23.364 41.733 17.954 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.159 42.070 18.724 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.276 40.347 18.428 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.757 40.083 20.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.297 41.765 21.116 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.521 39.507 20.102 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.414 40.290 21.667 1.00 0.00 H new ATOM 0 HE ARG A 22 18.612 42.313 20.595 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.802 39.601 18.300 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.616 40.362 17.235 1.00 0.00 H new ATOM 0 HH21 ARG A 22 17.146 43.140 19.191 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.727 42.265 17.714 1.00 0.00 H new ATOM 407 N ASN A 23 24.417 41.748 20.981 1.00 0.00 N ATOM 408 CA ASN A 23 24.966 42.502 22.102 1.00 0.00 C ATOM 409 C ASN A 23 26.103 41.704 22.775 1.00 0.00 C ATOM 410 O ASN A 23 25.848 40.771 23.537 1.00 0.00 O ATOM 411 CB ASN A 23 23.796 42.786 23.070 1.00 0.00 C ATOM 412 CG ASN A 23 24.170 43.640 24.266 1.00 0.00 C ATOM 413 OD1 ASN A 23 25.307 44.050 24.453 1.00 0.00 O ATOM 414 ND2 ASN A 23 23.208 43.973 25.090 1.00 0.00 N ATOM 0 H ASN A 23 24.566 40.744 21.080 1.00 0.00 H new ATOM 0 HA ASN A 23 25.406 43.444 21.776 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.997 43.282 22.520 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.396 41.837 23.427 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.407 44.575 25.889 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.260 43.630 24.933 1.00 0.00 H new ATOM 421 N ARG A 24 27.361 42.099 22.539 1.00 0.00 N ATOM 422 CA ARG A 24 28.556 41.520 23.197 1.00 0.00 C ATOM 423 C ARG A 24 28.743 41.976 24.655 1.00 0.00 C ATOM 424 O ARG A 24 29.623 41.450 25.339 1.00 0.00 O ATOM 425 CB ARG A 24 29.808 41.857 22.366 1.00 0.00 C ATOM 426 CG ARG A 24 30.127 40.834 21.265 1.00 0.00 C ATOM 427 CD ARG A 24 31.104 41.388 20.214 1.00 0.00 C ATOM 428 NE ARG A 24 32.298 42.035 20.802 1.00 0.00 N ATOM 429 CZ ARG A 24 33.288 42.599 20.134 1.00 0.00 C ATOM 430 NH1 ARG A 24 33.380 42.591 18.838 1.00 0.00 N ATOM 431 NH2 ARG A 24 34.239 43.213 20.765 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.588 42.841 21.877 1.00 0.00 H new ATOM 0 HA ARG A 24 28.403 40.442 23.240 1.00 0.00 H new ATOM 0 HB2 ARG A 24 29.673 42.837 21.908 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.665 41.933 23.035 1.00 0.00 H new ATOM 0 HG2 ARG A 24 30.554 39.939 21.717 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.202 40.533 20.774 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.425 40.575 19.563 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.580 42.110 19.588 1.00 0.00 H new ATOM 0 HE ARG A 24 32.363 42.046 21.820 1.00 0.00 H new ATOM 0 HH11 ARG A 24 32.662 42.131 18.279 1.00 0.00 H new ATOM 0 HH12 ARG A 24 34.170 43.045 18.380 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.226 43.263 21.784 1.00 0.00 H new ATOM 0 HH22 ARG A 24 35.001 43.646 20.243 1.00 0.00 H new ATOM 445 N TYR A 25 27.941 42.940 25.114 1.00 0.00 N ATOM 446 CA TYR A 25 28.121 43.677 26.370 1.00 0.00 C ATOM 447 C TYR A 25 26.797 43.885 27.138 1.00 0.00 C ATOM 448 O TYR A 25 26.406 45.031 27.397 1.00 0.00 O ATOM 449 CB TYR A 25 28.844 45.000 26.050 1.00 0.00 C ATOM 450 CG TYR A 25 30.193 44.767 25.408 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.209 44.195 26.187 1.00 0.00 C ATOM 452 CD2 TYR A 25 30.379 44.953 24.024 1.00 0.00 C ATOM 453 CE1 TYR A 25 32.367 43.697 25.570 1.00 0.00 C ATOM 454 CE2 TYR A 25 31.554 44.482 23.405 1.00 0.00 C ATOM 455 CZ TYR A 25 32.522 43.802 24.173 1.00 0.00 C ATOM 456 OH TYR A 25 33.559 43.171 23.566 1.00 0.00 O ATOM 0 H TYR A 25 27.113 43.242 24.600 1.00 0.00 H new ATOM 0 HA TYR A 25 28.735 43.087 27.051 1.00 0.00 H new ATOM 0 HB2 TYR A 25 28.224 45.600 25.384 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.973 45.574 26.968 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.101 44.138 27.260 1.00 0.00 H new ATOM 0 HD2 TYR A 25 29.623 45.455 23.439 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.139 43.233 26.166 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.712 44.641 22.349 1.00 0.00 H new ATOM 0 HH TYR A 25 33.792 42.365 24.072 1.00 0.00 H new ATOM 466 N PRO A 26 26.072 42.809 27.507 1.00 0.00 N ATOM 467 CA PRO A 26 24.843 42.924 28.283 1.00 0.00 C ATOM 468 C PRO A 26 25.127 43.453 29.697 1.00 0.00 C ATOM 469 O PRO A 26 26.010 42.965 30.411 1.00 0.00 O ATOM 470 CB PRO A 26 24.223 41.523 28.278 1.00 0.00 C ATOM 471 CG PRO A 26 25.439 40.605 28.162 1.00 0.00 C ATOM 472 CD PRO A 26 26.384 41.406 27.266 1.00 0.00 C ATOM 0 HA PRO A 26 24.149 43.647 27.854 1.00 0.00 H new ATOM 0 HB2 PRO A 26 23.658 41.329 29.190 1.00 0.00 H new ATOM 0 HB3 PRO A 26 23.536 41.389 27.442 1.00 0.00 H new ATOM 0 HG2 PRO A 26 25.883 40.398 29.135 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.179 39.644 27.719 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.425 41.191 27.506 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.239 41.149 26.217 1.00 0.00 H new ATOM 480 N ASP A 27 24.355 44.456 30.110 1.00 0.00 N ATOM 481 CA ASP A 27 24.416 45.076 31.440 1.00 0.00 C ATOM 482 C ASP A 27 23.718 44.205 32.499 1.00 0.00 C ATOM 483 O ASP A 27 22.994 43.270 32.155 1.00 0.00 O ATOM 484 CB ASP A 27 23.768 46.466 31.396 1.00 0.00 C ATOM 485 CG ASP A 27 24.359 47.368 30.313 1.00 0.00 C ATOM 486 OD1 ASP A 27 25.560 47.725 30.388 1.00 0.00 O ATOM 487 OD2 ASP A 27 23.611 47.710 29.362 1.00 0.00 O ATOM 0 H ASP A 27 23.645 44.876 29.511 1.00 0.00 H new ATOM 0 HA ASP A 27 25.465 45.170 31.721 1.00 0.00 H new ATOM 0 HB2 ASP A 27 22.697 46.356 31.225 1.00 0.00 H new ATOM 0 HB3 ASP A 27 23.888 46.947 32.367 1.00 0.00 H new ATOM 492 N MET A 28 23.906 44.500 33.790 1.00 0.00 N ATOM 493 CA MET A 28 23.349 43.704 34.901 1.00 0.00 C ATOM 494 C MET A 28 21.832 43.444 34.779 1.00 0.00 C ATOM 495 O MET A 28 21.383 42.307 34.929 1.00 0.00 O ATOM 496 CB MET A 28 23.719 44.375 36.235 1.00 0.00 C ATOM 497 CG MET A 28 22.879 45.611 36.592 1.00 0.00 C ATOM 498 SD MET A 28 23.598 46.688 37.859 1.00 0.00 S ATOM 499 CE MET A 28 24.730 47.640 36.807 1.00 0.00 C ATOM 0 H MET A 28 24.453 45.303 34.101 1.00 0.00 H new ATOM 0 HA MET A 28 23.797 42.711 34.858 1.00 0.00 H new ATOM 0 HB2 MET A 28 23.617 43.641 37.035 1.00 0.00 H new ATOM 0 HB3 MET A 28 24.769 44.665 36.200 1.00 0.00 H new ATOM 0 HG2 MET A 28 22.720 46.197 35.687 1.00 0.00 H new ATOM 0 HG3 MET A 28 21.899 45.279 36.933 1.00 0.00 H new ATOM 0 HE1 MET A 28 25.270 48.365 37.416 1.00 0.00 H new ATOM 0 HE2 MET A 28 25.441 46.964 36.332 1.00 0.00 H new ATOM 0 HE3 MET A 28 24.160 48.164 36.040 1.00 0.00 H new ATOM 509 N SER A 29 21.072 44.471 34.385 1.00 0.00 N ATOM 510 CA SER A 29 19.629 44.438 34.102 1.00 0.00 C ATOM 511 C SER A 29 19.259 43.438 33.000 1.00 0.00 C ATOM 512 O SER A 29 18.260 42.724 33.108 1.00 0.00 O ATOM 513 CB SER A 29 19.204 45.850 33.669 1.00 0.00 C ATOM 514 OG SER A 29 20.050 46.295 32.618 1.00 0.00 O ATOM 0 H SER A 29 21.467 45.401 34.247 1.00 0.00 H new ATOM 0 HA SER A 29 19.111 44.115 35.005 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.166 45.844 33.337 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.264 46.535 34.514 1.00 0.00 H new ATOM 0 HG SER A 29 19.780 47.195 32.339 1.00 0.00 H new ATOM 520 N THR A 30 20.086 43.354 31.957 1.00 0.00 N ATOM 521 CA THR A 30 19.936 42.473 30.792 1.00 0.00 C ATOM 522 C THR A 30 20.381 41.049 31.100 1.00 0.00 C ATOM 523 O THR A 30 19.669 40.104 30.752 1.00 0.00 O ATOM 524 CB THR A 30 20.730 43.054 29.610 1.00 0.00 C ATOM 525 OG1 THR A 30 20.252 44.351 29.354 1.00 0.00 O ATOM 526 CG2 THR A 30 20.591 42.277 28.304 1.00 0.00 C ATOM 0 H THR A 30 20.926 43.930 31.897 1.00 0.00 H new ATOM 0 HA THR A 30 18.879 42.423 30.529 1.00 0.00 H new ATOM 0 HB THR A 30 21.778 43.015 29.908 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.748 44.740 28.603 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.185 42.760 27.528 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.944 41.256 28.449 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.544 42.259 28.001 1.00 0.00 H new ATOM 534 N ARG A 31 21.518 40.879 31.791 1.00 0.00 N ATOM 535 CA ARG A 31 22.043 39.565 32.195 1.00 0.00 C ATOM 536 C ARG A 31 21.114 38.866 33.179 1.00 0.00 C ATOM 537 O ARG A 31 20.891 37.669 33.025 1.00 0.00 O ATOM 538 CB ARG A 31 23.452 39.676 32.804 1.00 0.00 C ATOM 539 CG ARG A 31 24.504 40.177 31.803 1.00 0.00 C ATOM 540 CD ARG A 31 25.950 39.973 32.277 1.00 0.00 C ATOM 541 NE ARG A 31 26.178 40.439 33.657 1.00 0.00 N ATOM 542 CZ ARG A 31 26.452 41.673 34.039 1.00 0.00 C ATOM 543 NH1 ARG A 31 26.536 42.677 33.210 1.00 0.00 N ATOM 544 NH2 ARG A 31 26.641 41.921 35.295 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.106 41.658 32.088 1.00 0.00 H new ATOM 0 HA ARG A 31 22.104 38.966 31.287 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.420 40.353 33.658 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.755 38.700 33.183 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.365 39.660 30.854 1.00 0.00 H new ATOM 0 HG3 ARG A 31 24.338 41.238 31.615 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.202 38.914 32.211 1.00 0.00 H new ATOM 0 HD3 ARG A 31 26.625 40.503 31.605 1.00 0.00 H new ATOM 0 HE ARG A 31 26.118 39.735 34.393 1.00 0.00 H new ATOM 0 HH11 ARG A 31 26.387 42.528 32.212 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.751 43.611 33.560 1.00 0.00 H new ATOM 0 HH21 ARG A 31 26.578 41.167 35.979 1.00 0.00 H new ATOM 0 HH22 ARG A 31 26.853 42.871 35.601 1.00 0.00 H new ATOM 558 N GLU A 32 20.541 39.585 34.147 1.00 0.00 N ATOM 559 CA GLU A 32 19.648 38.955 35.124 1.00 0.00 C ATOM 560 C GLU A 32 18.292 38.543 34.515 1.00 0.00 C ATOM 561 O GLU A 32 17.776 37.493 34.891 1.00 0.00 O ATOM 562 CB GLU A 32 19.561 39.768 36.429 1.00 0.00 C ATOM 563 CG GLU A 32 18.569 40.935 36.447 1.00 0.00 C ATOM 564 CD GLU A 32 18.475 41.544 37.854 1.00 0.00 C ATOM 565 OE1 GLU A 32 17.879 40.886 38.750 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.913 42.707 38.044 1.00 0.00 O ATOM 0 H GLU A 32 20.676 40.588 34.275 1.00 0.00 H new ATOM 0 HA GLU A 32 20.097 38.006 35.418 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.299 39.086 37.238 1.00 0.00 H new ATOM 0 HB3 GLU A 32 20.553 40.161 36.652 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.884 41.698 35.735 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.586 40.588 36.129 1.00 0.00 H new ATOM 573 N GLU A 33 17.769 39.266 33.511 1.00 0.00 N ATOM 574 CA GLU A 33 16.620 38.821 32.692 1.00 0.00 C ATOM 575 C GLU A 33 16.934 37.540 31.896 1.00 0.00 C ATOM 576 O GLU A 33 16.181 36.570 31.959 1.00 0.00 O ATOM 577 CB GLU A 33 16.204 39.919 31.694 1.00 0.00 C ATOM 578 CG GLU A 33 15.350 41.049 32.281 1.00 0.00 C ATOM 579 CD GLU A 33 14.965 42.085 31.209 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.863 42.590 30.483 1.00 0.00 O ATOM 581 OE2 GLU A 33 13.749 42.373 31.059 1.00 0.00 O ATOM 0 H GLU A 33 18.130 40.181 33.240 1.00 0.00 H new ATOM 0 HA GLU A 33 15.809 38.613 33.390 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.105 40.354 31.261 1.00 0.00 H new ATOM 0 HB3 GLU A 33 15.651 39.454 30.878 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.446 40.630 32.724 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.899 41.542 33.083 1.00 0.00 H new ATOM 588 N ILE A 34 18.067 37.492 31.184 1.00 0.00 N ATOM 589 CA ILE A 34 18.481 36.300 30.418 1.00 0.00 C ATOM 590 C ILE A 34 18.669 35.096 31.354 1.00 0.00 C ATOM 591 O ILE A 34 18.271 33.971 31.031 1.00 0.00 O ATOM 592 CB ILE A 34 19.762 36.614 29.612 1.00 0.00 C ATOM 593 CG1 ILE A 34 19.447 37.642 28.500 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.374 35.344 28.985 1.00 0.00 C ATOM 595 CD1 ILE A 34 20.700 38.343 27.969 1.00 0.00 C ATOM 0 H ILE A 34 18.722 38.271 31.120 1.00 0.00 H new ATOM 0 HA ILE A 34 17.697 36.035 29.709 1.00 0.00 H new ATOM 0 HB ILE A 34 20.493 37.030 30.306 1.00 0.00 H new ATOM 0 HG12 ILE A 34 18.942 37.137 27.677 1.00 0.00 H new ATOM 0 HG13 ILE A 34 18.755 38.389 28.888 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.272 35.610 28.428 1.00 0.00 H new ATOM 0 HG22 ILE A 34 20.632 34.637 29.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 19.650 34.886 28.310 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.418 39.053 27.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.193 38.874 28.784 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.383 37.602 27.554 1.00 0.00 H new ATOM 607 N ALA A 35 19.224 35.337 32.543 1.00 0.00 N ATOM 608 CA ALA A 35 19.355 34.343 33.596 1.00 0.00 C ATOM 609 C ALA A 35 18.000 33.884 34.169 1.00 0.00 C ATOM 610 O ALA A 35 17.882 32.713 34.518 1.00 0.00 O ATOM 611 CB ALA A 35 20.284 34.915 34.666 1.00 0.00 C ATOM 0 H ALA A 35 19.601 36.249 32.801 1.00 0.00 H new ATOM 0 HA ALA A 35 19.788 33.433 33.180 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.402 34.190 35.471 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.258 35.129 34.226 1.00 0.00 H new ATOM 0 HB3 ALA A 35 19.856 35.834 35.066 1.00 0.00 H new ATOM 617 N VAL A 36 16.967 34.735 34.201 1.00 0.00 N ATOM 618 CA VAL A 36 15.591 34.340 34.565 1.00 0.00 C ATOM 619 C VAL A 36 14.982 33.410 33.513 1.00 0.00 C ATOM 620 O VAL A 36 14.415 32.382 33.885 1.00 0.00 O ATOM 621 CB VAL A 36 14.704 35.581 34.821 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.196 35.305 34.808 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.032 36.176 36.191 1.00 0.00 C ATOM 0 H VAL A 36 17.058 35.725 33.974 1.00 0.00 H new ATOM 0 HA VAL A 36 15.639 33.779 35.498 1.00 0.00 H new ATOM 0 HB VAL A 36 14.927 36.258 33.997 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.655 36.232 34.996 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.907 34.907 33.835 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.952 34.579 35.584 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.405 37.050 36.368 1.00 0.00 H new ATOM 0 HG22 VAL A 36 14.844 35.432 36.965 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.081 36.471 36.218 1.00 0.00 H new ATOM 633 N TRP A 37 15.133 33.704 32.217 1.00 0.00 N ATOM 634 CA TRP A 37 14.577 32.861 31.144 1.00 0.00 C ATOM 635 C TRP A 37 15.223 31.467 31.092 1.00 0.00 C ATOM 636 O TRP A 37 14.526 30.462 30.940 1.00 0.00 O ATOM 637 CB TRP A 37 14.732 33.561 29.783 1.00 0.00 C ATOM 638 CG TRP A 37 14.295 34.995 29.675 1.00 0.00 C ATOM 639 CD1 TRP A 37 14.935 35.928 28.933 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.163 35.692 30.297 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.289 37.140 29.046 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.199 37.059 29.880 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.113 35.328 31.173 1.00 0.00 C ATOM 644 CZ2 TRP A 37 12.258 38.007 30.302 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.174 36.279 31.623 1.00 0.00 C ATOM 646 CH2 TRP A 37 11.240 37.611 31.181 1.00 0.00 C ATOM 0 H TRP A 37 15.638 34.524 31.881 1.00 0.00 H new ATOM 0 HA TRP A 37 13.520 32.719 31.368 1.00 0.00 H new ATOM 0 HB2 TRP A 37 15.783 33.510 29.498 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.173 32.985 29.045 1.00 0.00 H new ATOM 0 HD1 TRP A 37 15.820 35.749 28.341 1.00 0.00 H new ATOM 0 HE1 TRP A 37 14.583 37.992 28.569 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.029 34.303 31.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 12.316 39.028 29.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.398 35.981 32.313 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.507 38.329 31.518 1.00 0.00 H new ATOM 657 N THR A 38 16.552 31.418 31.244 1.00 0.00 N ATOM 658 CA THR A 38 17.394 30.209 31.096 1.00 0.00 C ATOM 659 C THR A 38 17.707 29.484 32.418 1.00 0.00 C ATOM 660 O THR A 38 18.357 28.434 32.417 1.00 0.00 O ATOM 661 CB THR A 38 18.713 30.557 30.384 1.00 0.00 C ATOM 662 OG1 THR A 38 19.420 31.527 31.119 1.00 0.00 O ATOM 663 CG2 THR A 38 18.531 31.111 28.972 1.00 0.00 C ATOM 0 H THR A 38 17.097 32.246 31.482 1.00 0.00 H new ATOM 0 HA THR A 38 16.800 29.518 30.497 1.00 0.00 H new ATOM 0 HB THR A 38 19.255 29.614 30.315 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.015 32.407 30.973 1.00 0.00 H new ATOM 0 HG21 THR A 38 19.507 31.331 28.539 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.018 30.373 28.355 1.00 0.00 H new ATOM 0 HG23 THR A 38 17.938 32.025 29.013 1.00 0.00 H new ATOM 671 N ASN A 39 17.263 30.043 33.547 1.00 0.00 N ATOM 672 CA ASN A 39 17.594 29.652 34.924 1.00 0.00 C ATOM 673 C ASN A 39 19.110 29.610 35.237 1.00 0.00 C ATOM 674 O ASN A 39 19.596 28.754 35.977 1.00 0.00 O ATOM 675 CB ASN A 39 16.771 28.421 35.341 1.00 0.00 C ATOM 676 CG ASN A 39 16.547 28.306 36.840 1.00 0.00 C ATOM 677 OD1 ASN A 39 17.069 29.051 37.664 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.736 27.368 37.253 1.00 0.00 N ATOM 0 H ASN A 39 16.619 30.834 33.524 1.00 0.00 H new ATOM 0 HA ASN A 39 17.280 30.457 35.589 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.803 28.458 34.841 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.278 27.522 34.990 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.544 27.262 38.249 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.295 26.742 36.579 1.00 0.00 H new ATOM 685 N LEU A 40 19.861 30.555 34.669 1.00 0.00 N ATOM 686 CA LEU A 40 21.273 30.843 34.965 1.00 0.00 C ATOM 687 C LEU A 40 21.401 31.803 36.172 1.00 0.00 C ATOM 688 O LEU A 40 20.446 32.016 36.925 1.00 0.00 O ATOM 689 CB LEU A 40 21.929 31.385 33.665 1.00 0.00 C ATOM 690 CG LEU A 40 22.768 30.345 32.909 1.00 0.00 C ATOM 691 CD1 LEU A 40 21.917 29.173 32.433 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.422 30.996 31.691 1.00 0.00 C ATOM 0 H LEU A 40 19.485 31.175 33.952 1.00 0.00 H new ATOM 0 HA LEU A 40 21.804 29.940 35.266 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.147 31.757 33.003 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.563 32.235 33.917 1.00 0.00 H new ATOM 0 HG LEU A 40 23.525 29.971 33.599 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.546 28.458 31.902 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.458 28.684 33.292 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.138 29.537 31.764 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.016 30.254 31.157 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.650 31.387 31.029 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.067 31.812 32.017 1.00 0.00 H new ATOM 704 N THR A 41 22.579 32.405 36.344 1.00 0.00 N ATOM 705 CA THR A 41 22.786 33.627 37.137 1.00 0.00 C ATOM 706 C THR A 41 23.357 34.755 36.272 1.00 0.00 C ATOM 707 O THR A 41 23.931 34.519 35.204 1.00 0.00 O ATOM 708 CB THR A 41 23.707 33.405 38.345 1.00 0.00 C ATOM 709 OG1 THR A 41 25.020 33.136 37.903 1.00 0.00 O ATOM 710 CG2 THR A 41 23.246 32.252 39.236 1.00 0.00 C ATOM 0 H THR A 41 23.440 32.051 35.927 1.00 0.00 H new ATOM 0 HA THR A 41 21.802 33.909 37.512 1.00 0.00 H new ATOM 0 HB THR A 41 23.674 34.320 38.936 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.604 32.997 38.678 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.935 32.142 40.074 1.00 0.00 H new ATOM 0 HG22 THR A 41 22.246 32.462 39.614 1.00 0.00 H new ATOM 0 HG23 THR A 41 23.228 31.329 38.657 1.00 0.00 H new ATOM 718 N GLU A 42 23.239 35.988 36.756 1.00 0.00 N ATOM 719 CA GLU A 42 23.859 37.200 36.210 1.00 0.00 C ATOM 720 C GLU A 42 25.389 37.070 36.038 1.00 0.00 C ATOM 721 O GLU A 42 25.943 37.662 35.106 1.00 0.00 O ATOM 722 CB GLU A 42 23.423 38.357 37.132 1.00 0.00 C ATOM 723 CG GLU A 42 24.187 39.684 37.020 1.00 0.00 C ATOM 724 CD GLU A 42 25.438 39.737 37.911 1.00 0.00 C ATOM 725 OE1 GLU A 42 25.376 39.376 39.110 1.00 0.00 O ATOM 726 OE2 GLU A 42 26.502 40.194 37.425 1.00 0.00 O ATOM 0 H GLU A 42 22.678 36.183 37.585 1.00 0.00 H new ATOM 0 HA GLU A 42 23.521 37.390 35.191 1.00 0.00 H new ATOM 0 HB2 GLU A 42 22.369 38.559 36.941 1.00 0.00 H new ATOM 0 HB3 GLU A 42 23.500 38.012 38.163 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.481 39.841 35.982 1.00 0.00 H new ATOM 0 HG3 GLU A 42 23.521 40.504 37.290 1.00 0.00 H new ATOM 733 N ALA A 43 26.054 36.245 36.858 1.00 0.00 N ATOM 734 CA ALA A 43 27.454 35.856 36.673 1.00 0.00 C ATOM 735 C ALA A 43 27.659 34.743 35.627 1.00 0.00 C ATOM 736 O ALA A 43 28.600 34.841 34.836 1.00 0.00 O ATOM 737 CB ALA A 43 28.037 35.457 38.028 1.00 0.00 C ATOM 0 H ALA A 43 25.625 35.823 37.682 1.00 0.00 H new ATOM 0 HA ALA A 43 27.985 36.719 36.271 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.080 35.165 37.904 1.00 0.00 H new ATOM 0 HB2 ALA A 43 27.976 36.302 38.713 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.472 34.619 38.435 1.00 0.00 H new ATOM 743 N ARG A 44 26.794 33.713 35.544 1.00 0.00 N ATOM 744 CA ARG A 44 26.933 32.649 34.520 1.00 0.00 C ATOM 745 C ARG A 44 26.927 33.221 33.100 1.00 0.00 C ATOM 746 O ARG A 44 27.659 32.716 32.252 1.00 0.00 O ATOM 747 CB ARG A 44 25.838 31.563 34.608 1.00 0.00 C ATOM 748 CG ARG A 44 25.841 30.555 35.774 1.00 0.00 C ATOM 749 CD ARG A 44 27.229 30.111 36.249 1.00 0.00 C ATOM 750 NE ARG A 44 27.701 30.994 37.324 1.00 0.00 N ATOM 751 CZ ARG A 44 28.931 31.379 37.583 1.00 0.00 C ATOM 752 NH1 ARG A 44 29.973 30.972 36.929 1.00 0.00 N ATOM 753 NH2 ARG A 44 29.134 32.223 38.545 1.00 0.00 N1+ ATOM 0 H ARG A 44 25.996 33.592 36.167 1.00 0.00 H new ATOM 0 HA ARG A 44 27.896 32.186 34.735 1.00 0.00 H new ATOM 0 HB2 ARG A 44 24.876 32.074 34.625 1.00 0.00 H new ATOM 0 HB3 ARG A 44 25.877 30.988 33.683 1.00 0.00 H new ATOM 0 HG2 ARG A 44 25.310 30.997 36.617 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.278 29.672 35.471 1.00 0.00 H new ATOM 0 HD2 ARG A 44 27.188 29.082 36.605 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.931 30.132 35.416 1.00 0.00 H new ATOM 0 HE ARG A 44 26.981 31.355 37.950 1.00 0.00 H new ATOM 0 HH11 ARG A 44 29.866 30.311 36.159 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.900 31.312 37.184 1.00 0.00 H new ATOM 0 HH21 ARG A 44 28.346 32.578 39.087 1.00 0.00 H new ATOM 0 HH22 ARG A 44 30.082 32.533 38.760 1.00 0.00 H new ATOM 767 N VAL A 45 26.158 34.285 32.844 1.00 0.00 N ATOM 768 CA VAL A 45 26.149 34.974 31.539 1.00 0.00 C ATOM 769 C VAL A 45 27.530 35.568 31.216 1.00 0.00 C ATOM 770 O VAL A 45 28.062 35.293 30.142 1.00 0.00 O ATOM 771 CB VAL A 45 25.033 36.038 31.463 1.00 0.00 C ATOM 772 CG1 VAL A 45 25.015 36.747 30.102 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.647 35.410 31.667 1.00 0.00 C ATOM 0 H VAL A 45 25.525 34.695 33.530 1.00 0.00 H new ATOM 0 HA VAL A 45 25.927 34.229 30.774 1.00 0.00 H new ATOM 0 HB VAL A 45 25.249 36.754 32.256 1.00 0.00 H new ATOM 0 HG11 VAL A 45 24.216 37.488 30.088 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.972 37.242 29.937 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.844 36.015 29.313 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.884 36.186 31.608 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.468 34.665 30.892 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.604 34.933 32.646 1.00 0.00 H new ATOM 783 N ARG A 46 28.164 36.281 32.163 1.00 0.00 N ATOM 784 CA ARG A 46 29.532 36.822 32.005 1.00 0.00 C ATOM 785 C ARG A 46 30.540 35.721 31.680 1.00 0.00 C ATOM 786 O ARG A 46 31.290 35.811 30.711 1.00 0.00 O ATOM 787 CB ARG A 46 29.996 37.546 33.281 1.00 0.00 C ATOM 788 CG ARG A 46 29.155 38.772 33.665 1.00 0.00 C ATOM 789 CD ARG A 46 29.636 39.376 34.992 1.00 0.00 C ATOM 790 NE ARG A 46 31.047 39.804 34.938 1.00 0.00 N ATOM 791 CZ ARG A 46 31.875 39.914 35.965 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.505 39.709 37.199 1.00 0.00 N ATOM 793 NH2 ARG A 46 33.121 40.240 35.783 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.743 36.501 33.065 1.00 0.00 H new ATOM 0 HA ARG A 46 29.490 37.528 31.176 1.00 0.00 H new ATOM 0 HB2 ARG A 46 29.981 36.838 34.110 1.00 0.00 H new ATOM 0 HB3 ARG A 46 31.031 37.860 33.148 1.00 0.00 H new ATOM 0 HG2 ARG A 46 29.218 39.522 32.876 1.00 0.00 H new ATOM 0 HG3 ARG A 46 28.107 38.486 33.750 1.00 0.00 H new ATOM 0 HD2 ARG A 46 29.010 40.231 35.247 1.00 0.00 H new ATOM 0 HD3 ARG A 46 29.512 38.642 35.788 1.00 0.00 H new ATOM 0 HE ARG A 46 31.421 40.038 34.019 1.00 0.00 H new ATOM 0 HH11 ARG A 46 30.540 39.452 37.406 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.181 39.806 37.957 1.00 0.00 H new ATOM 0 HH21 ARG A 46 33.470 40.414 34.841 1.00 0.00 H new ATOM 0 HH22 ARG A 46 33.749 40.321 36.583 1.00 0.00 H new ATOM 807 N VAL A 47 30.510 34.648 32.473 1.00 0.00 N ATOM 808 CA VAL A 47 31.399 33.487 32.327 1.00 0.00 C ATOM 809 C VAL A 47 31.208 32.807 30.969 1.00 0.00 C ATOM 810 O VAL A 47 32.194 32.502 30.297 1.00 0.00 O ATOM 811 CB VAL A 47 31.192 32.527 33.514 1.00 0.00 C ATOM 812 CG1 VAL A 47 31.951 31.207 33.365 1.00 0.00 C ATOM 813 CG2 VAL A 47 31.687 33.209 34.797 1.00 0.00 C ATOM 0 H VAL A 47 29.856 34.557 33.250 1.00 0.00 H new ATOM 0 HA VAL A 47 32.437 33.820 32.348 1.00 0.00 H new ATOM 0 HB VAL A 47 30.127 32.298 33.550 1.00 0.00 H new ATOM 0 HG11 VAL A 47 31.761 30.578 34.235 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.614 30.693 32.465 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.020 31.408 33.289 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.545 32.538 35.644 1.00 0.00 H new ATOM 0 HG22 VAL A 47 32.746 33.448 34.697 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.122 34.126 34.963 1.00 0.00 H new ATOM 823 N TRP A 48 29.966 32.651 30.500 1.00 0.00 N ATOM 824 CA TRP A 48 29.707 32.089 29.173 1.00 0.00 C ATOM 825 C TRP A 48 30.283 32.959 28.045 1.00 0.00 C ATOM 826 O TRP A 48 30.809 32.406 27.076 1.00 0.00 O ATOM 827 CB TRP A 48 28.207 31.838 28.973 1.00 0.00 C ATOM 828 CG TRP A 48 27.889 31.003 27.769 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.754 29.657 27.771 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.703 31.414 26.374 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.528 29.207 26.487 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.457 30.247 25.587 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.725 32.648 25.687 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.234 30.301 24.206 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.495 32.716 24.299 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.247 31.547 23.558 1.00 0.00 C ATOM 0 H TRP A 48 29.126 32.906 31.020 1.00 0.00 H new ATOM 0 HA TRP A 48 30.226 31.132 29.122 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.809 31.346 29.860 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.696 32.797 28.884 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.814 29.029 28.647 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.426 28.224 26.235 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.922 33.557 26.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.054 29.395 23.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.509 33.674 23.800 1.00 0.00 H new ATOM 0 HH2 TRP A 48 27.067 31.607 22.495 1.00 0.00 H new ATOM 847 N PHE A 49 30.237 34.291 28.183 1.00 0.00 N ATOM 848 CA PHE A 49 30.765 35.248 27.204 1.00 0.00 C ATOM 849 C PHE A 49 32.301 35.204 27.112 1.00 0.00 C ATOM 850 O PHE A 49 32.832 35.008 26.015 1.00 0.00 O ATOM 851 CB PHE A 49 30.246 36.667 27.513 1.00 0.00 C ATOM 852 CG PHE A 49 28.891 37.018 26.909 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.769 36.182 27.084 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.752 38.198 26.153 1.00 0.00 C ATOM 855 CE1 PHE A 49 26.539 36.495 26.480 1.00 0.00 C ATOM 856 CE2 PHE A 49 27.519 38.519 25.559 1.00 0.00 C ATOM 857 CZ PHE A 49 26.416 37.664 25.712 1.00 0.00 C ATOM 0 H PHE A 49 29.822 34.742 28.998 1.00 0.00 H new ATOM 0 HA PHE A 49 30.398 34.956 26.220 1.00 0.00 H new ATOM 0 HB2 PHE A 49 30.183 36.784 28.595 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.981 37.389 27.157 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.856 35.291 27.689 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.597 38.859 26.029 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.691 35.838 26.606 1.00 0.00 H new ATOM 0 HE2 PHE A 49 27.420 39.427 24.983 1.00 0.00 H new ATOM 0 HZ PHE A 49 25.475 37.905 25.240 1.00 0.00 H new ATOM 867 N LYS A 50 33.041 35.293 28.231 1.00 0.00 N ATOM 868 CA LYS A 50 34.519 35.189 28.189 1.00 0.00 C ATOM 869 C LYS A 50 35.013 33.808 27.741 1.00 0.00 C ATOM 870 O LYS A 50 35.952 33.725 26.949 1.00 0.00 O ATOM 871 CB LYS A 50 35.190 35.643 29.496 1.00 0.00 C ATOM 872 CG LYS A 50 34.631 35.024 30.788 1.00 0.00 C ATOM 873 CD LYS A 50 35.660 34.956 31.926 1.00 0.00 C ATOM 874 CE LYS A 50 36.511 36.215 32.126 1.00 0.00 C ATOM 875 NZ LYS A 50 35.741 37.400 32.570 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.653 35.434 29.164 1.00 0.00 H new ATOM 0 HA LYS A 50 34.833 35.893 27.418 1.00 0.00 H new ATOM 0 HB2 LYS A 50 36.253 35.411 29.435 1.00 0.00 H new ATOM 0 HB3 LYS A 50 35.104 36.727 29.569 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.772 35.607 31.119 1.00 0.00 H new ATOM 0 HG3 LYS A 50 34.270 34.018 30.574 1.00 0.00 H new ATOM 0 HD2 LYS A 50 35.133 34.744 32.856 1.00 0.00 H new ATOM 0 HD3 LYS A 50 36.327 34.114 31.739 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.287 36.003 32.861 1.00 0.00 H new ATOM 0 HE3 LYS A 50 37.015 36.453 31.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 36.384 38.209 32.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 35.017 37.630 31.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 35.281 37.194 33.480 1.00 0.00 H new ATOM 889 N ASN A 51 34.327 32.726 28.117 1.00 0.00 N ATOM 890 CA ASN A 51 34.646 31.391 27.598 1.00 0.00 C ATOM 891 C ASN A 51 34.318 31.235 26.090 1.00 0.00 C ATOM 892 O ASN A 51 34.853 30.327 25.455 1.00 0.00 O ATOM 893 CB ASN A 51 34.000 30.320 28.502 1.00 0.00 C ATOM 894 CG ASN A 51 34.654 30.209 29.878 1.00 0.00 C ATOM 895 OD1 ASN A 51 35.852 30.394 30.054 1.00 0.00 O ATOM 896 ND2 ASN A 51 33.893 29.882 30.896 1.00 0.00 N ATOM 0 H ASN A 51 33.549 32.746 28.777 1.00 0.00 H new ATOM 0 HA ASN A 51 35.725 31.244 27.640 1.00 0.00 H new ATOM 0 HB2 ASN A 51 32.943 30.553 28.629 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.056 29.353 28.003 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.300 29.784 31.826 1.00 0.00 H new ATOM 0 HD22 ASN A 51 32.895 29.726 30.757 1.00 0.00 H new ATOM 903 N ARG A 52 33.538 32.145 25.474 1.00 0.00 N ATOM 904 CA ARG A 52 33.350 32.246 24.005 1.00 0.00 C ATOM 905 C ARG A 52 34.402 33.118 23.314 1.00 0.00 C ATOM 906 O ARG A 52 34.850 32.750 22.225 1.00 0.00 O ATOM 907 CB ARG A 52 31.913 32.714 23.672 1.00 0.00 C ATOM 908 CG ARG A 52 31.054 31.670 22.927 1.00 0.00 C ATOM 909 CD ARG A 52 31.049 30.254 23.525 1.00 0.00 C ATOM 910 NE ARG A 52 30.888 30.278 24.984 1.00 0.00 N ATOM 911 CZ ARG A 52 30.975 29.256 25.808 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.209 28.032 25.445 1.00 0.00 N1+ ATOM 913 NH2 ARG A 52 30.826 29.459 27.074 1.00 0.00 N ATOM 0 H ARG A 52 33.008 32.847 25.991 1.00 0.00 H new ATOM 0 HA ARG A 52 33.493 31.243 23.602 1.00 0.00 H new ATOM 0 HB2 ARG A 52 31.409 32.985 24.600 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.971 33.618 23.065 1.00 0.00 H new ATOM 0 HG2 ARG A 52 30.026 32.032 22.892 1.00 0.00 H new ATOM 0 HG3 ARG A 52 31.405 31.607 21.897 1.00 0.00 H new ATOM 0 HD2 ARG A 52 30.240 29.674 23.080 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.981 29.749 23.271 1.00 0.00 H new ATOM 0 HE ARG A 52 30.687 31.185 25.404 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.340 27.809 24.458 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.262 27.293 26.146 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.644 30.400 27.422 1.00 0.00 H new ATOM 0 HH22 ARG A 52 30.890 28.678 27.727 1.00 0.00 H new