USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 364 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 24 GLN : amide:sc= -0.788 K(o=-1.7,f=-7.1!) USER MOD Set 1.2: A 47 ASN : amide:sc= -0.953 K(o=-1.7,f=-2.7!) USER MOD Set 2.1: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 32 ASN : amide:sc= 0.438 K(o=0.44,f=-0.43) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 168:sc=-0.00431 (180deg=-0.265) USER MOD Single : A 33 THR OG1 : rot -7:sc= 0.161 USER MOD Single : A 34 ASN : amide:sc= -0.0208 K(o=-0.021,f=-1.2!) USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.201) USER MOD Single : A 38 SER OG : rot 180:sc= -0.347 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 89:sc= 0.952 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.27 K(o=-1.3,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -3.17! C(o=-3.2!,f=-8.6!) USER MOD Single : A 55 SER OG : rot 76:sc= 1.19 USER MOD Single : A 56 TYR OH : rot 8:sc= 0.233 USER MOD Single : A 57 LYS NZ :NH3+ -160:sc= -0.0697 (180deg=-0.53) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.390 6.437 -1.234 1.00 0.00 N ATOM 208 CA ALA A 15 -11.346 7.443 -1.224 1.00 0.00 C ATOM 209 C ALA A 15 -10.311 7.076 -0.181 1.00 0.00 C ATOM 210 O ALA A 15 -9.106 7.183 -0.407 1.00 0.00 O ATOM 211 CB ALA A 15 -11.928 8.827 -0.933 1.00 0.00 C ATOM 0 HA ALA A 15 -10.876 7.478 -2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.126 9.566 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.656 9.085 -1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.417 8.819 0.041 1.00 0.00 H new ATOM 217 N ALA A 16 -10.807 6.620 0.959 1.00 0.00 N ATOM 218 CA ALA A 16 -9.943 6.206 2.045 1.00 0.00 C ATOM 219 C ALA A 16 -9.106 5.032 1.609 1.00 0.00 C ATOM 220 O ALA A 16 -7.939 4.913 1.966 1.00 0.00 O ATOM 221 CB ALA A 16 -10.763 5.848 3.285 1.00 0.00 C ATOM 0 H ALA A 16 -11.804 6.529 1.153 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.285 7.035 2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.093 5.540 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.337 6.718 3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.444 5.031 3.047 1.00 0.00 H new ATOM 227 N VAL A 17 -9.721 4.163 0.834 1.00 0.00 N ATOM 228 CA VAL A 17 -9.029 2.983 0.342 1.00 0.00 C ATOM 229 C VAL A 17 -7.833 3.393 -0.482 1.00 0.00 C ATOM 230 O VAL A 17 -6.753 2.810 -0.384 1.00 0.00 O ATOM 231 CB VAL A 17 -9.969 2.163 -0.533 1.00 0.00 C ATOM 232 CG1 VAL A 17 -9.183 1.077 -1.262 1.00 0.00 C ATOM 233 CG2 VAL A 17 -11.036 1.509 0.339 1.00 0.00 C ATOM 0 H VAL A 17 -10.691 4.247 0.531 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.701 2.388 1.195 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.441 2.821 -1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -9.861 0.494 -1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.420 1.539 -1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.707 0.421 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.708 0.922 -0.287 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.559 0.856 1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -11.605 2.280 0.858 1.00 0.00 H new ATOM 243 N VAL A 18 -8.039 4.387 -1.311 1.00 0.00 N ATOM 244 CA VAL A 18 -6.972 4.859 -2.160 1.00 0.00 C ATOM 245 C VAL A 18 -5.855 5.468 -1.316 1.00 0.00 C ATOM 246 O VAL A 18 -4.673 5.220 -1.549 1.00 0.00 O ATOM 247 CB VAL A 18 -7.529 5.855 -3.179 1.00 0.00 C ATOM 248 CG1 VAL A 18 -6.384 6.518 -3.945 1.00 0.00 C ATOM 249 CG2 VAL A 18 -8.432 5.095 -4.165 1.00 0.00 C ATOM 0 H VAL A 18 -8.925 4.881 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.541 4.022 -2.710 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.099 6.627 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.791 7.225 -4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.736 7.047 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.807 5.756 -4.469 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.837 5.792 -4.899 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.849 4.329 -4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.251 4.625 -3.620 1.00 0.00 H new ATOM 259 N LYS A 19 -6.253 6.271 -0.338 1.00 0.00 N ATOM 260 CA LYS A 19 -5.309 6.937 0.558 1.00 0.00 C ATOM 261 C LYS A 19 -4.506 5.966 1.440 1.00 0.00 C ATOM 262 O LYS A 19 -3.308 6.171 1.648 1.00 0.00 O ATOM 263 CB LYS A 19 -6.075 7.922 1.450 1.00 0.00 C ATOM 264 CG LYS A 19 -5.114 8.650 2.403 1.00 0.00 C ATOM 265 CD LYS A 19 -4.134 9.513 1.604 1.00 0.00 C ATOM 266 CE LYS A 19 -3.262 10.319 2.568 1.00 0.00 C ATOM 267 NZ LYS A 19 -2.305 11.157 1.792 1.00 0.00 N ATOM 0 H LYS A 19 -7.232 6.480 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.585 7.454 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.601 8.648 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.831 7.388 2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.679 9.274 3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.566 7.924 3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.509 8.882 0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.680 10.185 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.887 10.952 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.718 9.647 3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.712 11.705 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.700 10.544 1.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.833 11.808 1.177 1.00 0.00 H new ATOM 281 N VAL A 20 -5.163 4.947 2.003 1.00 0.00 N ATOM 282 CA VAL A 20 -4.480 4.024 2.905 1.00 0.00 C ATOM 283 C VAL A 20 -3.542 3.043 2.193 1.00 0.00 C ATOM 284 O VAL A 20 -2.385 2.893 2.585 1.00 0.00 O ATOM 285 CB VAL A 20 -5.536 3.267 3.716 1.00 0.00 C ATOM 286 CG1 VAL A 20 -6.301 4.285 4.577 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.530 2.513 2.791 1.00 0.00 C ATOM 0 H VAL A 20 -6.151 4.745 1.852 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.837 4.616 3.557 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.040 2.524 4.341 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.060 3.768 5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.605 4.790 5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.781 5.020 3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.266 1.987 3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.039 3.228 2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.984 1.795 2.179 1.00 0.00 H new ATOM 297 N VAL A 21 -4.046 2.358 1.181 1.00 0.00 N ATOM 298 CA VAL A 21 -3.231 1.375 0.479 1.00 0.00 C ATOM 299 C VAL A 21 -2.039 2.035 -0.195 1.00 0.00 C ATOM 300 O VAL A 21 -0.934 1.521 -0.126 1.00 0.00 O ATOM 301 CB VAL A 21 -4.078 0.613 -0.543 1.00 0.00 C ATOM 302 CG1 VAL A 21 -3.190 -0.290 -1.426 1.00 0.00 C ATOM 303 CG2 VAL A 21 -5.110 -0.252 0.209 1.00 0.00 C ATOM 0 H VAL A 21 -4.998 2.459 0.830 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.849 0.664 1.211 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.586 1.330 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.813 -0.822 -2.145 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.464 0.323 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.665 -1.010 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.719 -0.799 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.590 -0.958 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.751 0.390 0.813 1.00 0.00 H new ATOM 313 N GLU A 22 -2.267 3.151 -0.867 1.00 0.00 N ATOM 314 CA GLU A 22 -1.196 3.849 -1.571 1.00 0.00 C ATOM 315 C GLU A 22 -0.099 4.370 -0.640 1.00 0.00 C ATOM 316 O GLU A 22 1.079 4.314 -0.992 1.00 0.00 O ATOM 317 CB GLU A 22 -1.767 5.013 -2.381 1.00 0.00 C ATOM 318 CG GLU A 22 -2.561 4.463 -3.567 1.00 0.00 C ATOM 319 CD GLU A 22 -3.279 5.600 -4.284 1.00 0.00 C ATOM 320 OE1 GLU A 22 -3.353 6.679 -3.718 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.738 5.378 -5.392 1.00 0.00 O ATOM 0 H GLU A 22 -3.182 3.595 -0.942 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.736 3.114 -2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.411 5.628 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.960 5.655 -2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.891 3.951 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.285 3.726 -3.220 1.00 0.00 H new ATOM 328 N SER A 23 -0.460 4.859 0.546 1.00 0.00 N ATOM 329 CA SER A 23 0.562 5.348 1.472 1.00 0.00 C ATOM 330 C SER A 23 1.460 4.205 1.937 1.00 0.00 C ATOM 331 O SER A 23 2.687 4.297 1.885 1.00 0.00 O ATOM 332 CB SER A 23 -0.100 6.006 2.683 1.00 0.00 C ATOM 333 OG SER A 23 0.906 6.462 3.578 1.00 0.00 O ATOM 0 H SER A 23 -1.421 4.927 0.882 1.00 0.00 H new ATOM 0 HA SER A 23 1.174 6.083 0.949 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.723 6.841 2.362 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.755 5.294 3.186 1.00 0.00 H new ATOM 0 HG SER A 23 0.485 6.886 4.355 1.00 0.00 H new ATOM 339 N GLN A 24 0.827 3.125 2.382 1.00 0.00 N ATOM 340 CA GLN A 24 1.551 1.947 2.851 1.00 0.00 C ATOM 341 C GLN A 24 2.276 1.272 1.695 1.00 0.00 C ATOM 342 O GLN A 24 3.378 0.754 1.852 1.00 0.00 O ATOM 343 CB GLN A 24 0.579 0.959 3.504 1.00 0.00 C ATOM 344 CG GLN A 24 0.033 1.555 4.806 1.00 0.00 C ATOM 345 CD GLN A 24 1.172 1.816 5.788 1.00 0.00 C ATOM 346 OE1 GLN A 24 2.006 0.940 6.018 1.00 0.00 O ATOM 347 NE2 GLN A 24 1.258 2.975 6.380 1.00 0.00 N ATOM 0 H GLN A 24 -0.188 3.040 2.428 1.00 0.00 H new ATOM 0 HA GLN A 24 2.288 2.264 3.589 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.242 0.737 2.822 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.087 0.016 3.709 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.495 2.485 4.595 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.691 0.872 5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.566 3.699 6.187 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.018 3.158 7.036 1.00 0.00 H new ATOM 356 N ALA A 25 1.615 1.252 0.547 1.00 0.00 N ATOM 357 CA ALA A 25 2.157 0.606 -0.638 1.00 0.00 C ATOM 358 C ALA A 25 3.480 1.246 -1.016 1.00 0.00 C ATOM 359 O ALA A 25 4.444 0.567 -1.348 1.00 0.00 O ATOM 360 CB ALA A 25 1.193 0.772 -1.811 1.00 0.00 C ATOM 0 H ALA A 25 0.698 1.678 0.411 1.00 0.00 H new ATOM 0 HA ALA A 25 2.300 -0.452 -0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.607 0.285 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.235 0.317 -1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.048 1.833 -2.016 1.00 0.00 H new ATOM 366 N GLU A 26 3.511 2.563 -0.939 1.00 0.00 N ATOM 367 CA GLU A 26 4.710 3.313 -1.254 1.00 0.00 C ATOM 368 C GLU A 26 5.808 2.986 -0.265 1.00 0.00 C ATOM 369 O GLU A 26 6.972 2.830 -0.635 1.00 0.00 O ATOM 370 CB GLU A 26 4.417 4.813 -1.215 1.00 0.00 C ATOM 371 CG GLU A 26 5.687 5.586 -1.574 1.00 0.00 C ATOM 372 CD GLU A 26 5.395 7.083 -1.604 1.00 0.00 C ATOM 373 OE1 GLU A 26 4.258 7.451 -1.355 1.00 0.00 O ATOM 374 OE2 GLU A 26 6.313 7.840 -1.876 1.00 0.00 O ATOM 0 H GLU A 26 2.715 3.137 -0.660 1.00 0.00 H new ATOM 0 HA GLU A 26 5.038 3.036 -2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.619 5.057 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.070 5.102 -0.223 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.470 5.374 -0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.059 5.260 -2.545 1.00 0.00 H new ATOM 381 N LEU A 27 5.427 2.887 1.000 1.00 0.00 N ATOM 382 CA LEU A 27 6.379 2.582 2.056 1.00 0.00 C ATOM 383 C LEU A 27 6.915 1.155 1.954 1.00 0.00 C ATOM 384 O LEU A 27 8.094 0.915 2.198 1.00 0.00 O ATOM 385 CB LEU A 27 5.747 2.770 3.433 1.00 0.00 C ATOM 386 CG LEU A 27 6.798 2.478 4.511 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.928 3.511 4.432 1.00 0.00 C ATOM 388 CD2 LEU A 27 6.143 2.532 5.894 1.00 0.00 C ATOM 0 H LEU A 27 4.467 3.013 1.319 1.00 0.00 H new ATOM 0 HA LEU A 27 7.209 3.277 1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.372 3.788 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.893 2.102 3.549 1.00 0.00 H new ATOM 0 HG LEU A 27 7.214 1.484 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.671 3.297 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.398 3.462 3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.520 4.509 4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.891 2.324 6.659 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.721 3.524 6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.350 1.787 5.950 1.00 0.00 H new ATOM 400 N TYR A 28 6.053 0.216 1.580 1.00 0.00 N ATOM 401 CA TYR A 28 6.480 -1.162 1.440 1.00 0.00 C ATOM 402 C TYR A 28 7.421 -1.213 0.268 1.00 0.00 C ATOM 403 O TYR A 28 8.426 -1.903 0.289 1.00 0.00 O ATOM 404 CB TYR A 28 5.302 -2.130 1.288 1.00 0.00 C ATOM 405 CG TYR A 28 5.823 -3.547 1.382 1.00 0.00 C ATOM 406 CD1 TYR A 28 5.894 -4.179 2.629 1.00 0.00 C ATOM 407 CD2 TYR A 28 6.248 -4.221 0.232 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.387 -5.487 2.725 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.739 -5.529 0.327 1.00 0.00 C ATOM 410 CZ TYR A 28 6.807 -6.162 1.573 1.00 0.00 C ATOM 411 OH TYR A 28 7.293 -7.450 1.668 1.00 0.00 O ATOM 0 H TYR A 28 5.069 0.385 1.372 1.00 0.00 H new ATOM 0 HA TYR A 28 6.987 -1.492 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.560 -1.948 2.066 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.805 -1.973 0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.569 -3.658 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.197 -3.732 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.443 -5.974 3.687 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.065 -6.049 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 28 7.540 -7.773 0.776 1.00 0.00 H new ATOM 421 N GLU A 29 7.106 -0.423 -0.742 1.00 0.00 N ATOM 422 CA GLU A 29 7.965 -0.321 -1.896 1.00 0.00 C ATOM 423 C GLU A 29 9.287 0.257 -1.469 1.00 0.00 C ATOM 424 O GLU A 29 10.333 -0.162 -1.948 1.00 0.00 O ATOM 425 CB GLU A 29 7.315 0.538 -2.962 1.00 0.00 C ATOM 426 CG GLU A 29 6.172 -0.277 -3.517 1.00 0.00 C ATOM 427 CD GLU A 29 5.210 0.605 -4.304 1.00 0.00 C ATOM 428 OE1 GLU A 29 5.373 1.813 -4.258 1.00 0.00 O ATOM 429 OE2 GLU A 29 4.323 0.059 -4.941 1.00 0.00 O ATOM 0 H GLU A 29 6.265 0.153 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 29 8.129 -1.310 -2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.956 1.477 -2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.028 0.793 -3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.561 -1.065 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.639 -0.767 -2.702 1.00 0.00 H new ATOM 436 N LEU A 30 9.270 1.202 -0.531 1.00 0.00 N ATOM 437 CA LEU A 30 10.528 1.726 -0.072 1.00 0.00 C ATOM 438 C LEU A 30 11.283 0.576 0.565 1.00 0.00 C ATOM 439 O LEU A 30 12.450 0.330 0.259 1.00 0.00 O ATOM 440 CB LEU A 30 10.310 2.849 0.948 1.00 0.00 C ATOM 441 CG LEU A 30 11.660 3.363 1.457 1.00 0.00 C ATOM 442 CD1 LEU A 30 12.470 3.942 0.294 1.00 0.00 C ATOM 443 CD2 LEU A 30 11.426 4.455 2.504 1.00 0.00 C ATOM 0 H LEU A 30 8.435 1.597 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 30 11.091 2.149 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.750 3.664 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.713 2.482 1.783 1.00 0.00 H new ATOM 0 HG LEU A 30 12.213 2.536 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.429 4.306 0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.640 3.166 -0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.919 4.767 -0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.386 4.822 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.870 5.277 2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.856 4.044 3.337 1.00 0.00 H new ATOM 455 N LYS A 31 10.577 -0.158 1.429 1.00 0.00 N ATOM 456 CA LYS A 31 11.168 -1.326 2.075 1.00 0.00 C ATOM 457 C LYS A 31 11.801 -2.220 1.020 1.00 0.00 C ATOM 458 O LYS A 31 12.957 -2.629 1.132 1.00 0.00 O ATOM 459 CB LYS A 31 10.123 -2.104 2.888 1.00 0.00 C ATOM 460 CG LYS A 31 10.774 -3.331 3.539 1.00 0.00 C ATOM 461 CD LYS A 31 11.840 -2.883 4.541 1.00 0.00 C ATOM 462 CE LYS A 31 12.299 -4.084 5.369 1.00 0.00 C ATOM 463 NZ LYS A 31 12.931 -5.093 4.473 1.00 0.00 N ATOM 0 H LYS A 31 9.610 0.034 1.693 1.00 0.00 H new ATOM 0 HA LYS A 31 11.936 -0.988 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.693 -1.460 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.305 -2.417 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.017 -3.931 4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.224 -3.964 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.688 -2.445 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.437 -2.110 5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.009 -3.764 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.450 -4.526 5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.421 -5.809 5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.198 -5.554 3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.616 -4.622 3.848 1.00 0.00 H new ATOM 477 N ASN A 32 11.010 -2.508 -0.016 1.00 0.00 N ATOM 478 CA ASN A 32 11.468 -3.349 -1.124 1.00 0.00 C ATOM 479 C ASN A 32 11.196 -2.662 -2.458 1.00 0.00 C ATOM 480 O ASN A 32 10.151 -2.868 -3.067 1.00 0.00 O ATOM 481 CB ASN A 32 10.750 -4.700 -1.085 1.00 0.00 C ATOM 482 CG ASN A 32 11.040 -5.407 0.233 1.00 0.00 C ATOM 483 OD1 ASN A 32 12.181 -5.417 0.697 1.00 0.00 O ATOM 484 ND2 ASN A 32 10.069 -6.004 0.870 1.00 0.00 N ATOM 0 H ASN A 32 10.052 -2.172 -0.111 1.00 0.00 H new ATOM 0 HA ASN A 32 12.541 -3.508 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.676 -4.554 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.078 -5.320 -1.919 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.255 -6.479 1.753 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.125 -5.995 0.485 1.00 0.00 H new ATOM 491 N THR A 33 12.129 -1.829 -2.891 1.00 0.00 N ATOM 492 CA THR A 33 11.972 -1.091 -4.144 1.00 0.00 C ATOM 493 C THR A 33 11.972 -2.011 -5.363 1.00 0.00 C ATOM 494 O THR A 33 11.231 -1.785 -6.320 1.00 0.00 O ATOM 495 CB THR A 33 13.088 -0.054 -4.284 1.00 0.00 C ATOM 496 OG1 THR A 33 13.020 0.861 -3.199 1.00 0.00 O ATOM 497 CG2 THR A 33 12.923 0.702 -5.603 1.00 0.00 C ATOM 0 H THR A 33 13.003 -1.644 -2.398 1.00 0.00 H new ATOM 0 HA THR A 33 11.003 -0.594 -4.106 1.00 0.00 H new ATOM 0 HB THR A 33 14.055 -0.557 -4.276 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.211 0.687 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.719 1.440 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.976 -0.001 -6.434 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.957 1.206 -5.615 1.00 0.00 H new ATOM 505 N ASN A 34 12.831 -3.021 -5.344 1.00 0.00 N ATOM 506 CA ASN A 34 12.950 -3.936 -6.475 1.00 0.00 C ATOM 507 C ASN A 34 11.620 -4.618 -6.785 1.00 0.00 C ATOM 508 O ASN A 34 11.272 -4.802 -7.951 1.00 0.00 O ATOM 509 CB ASN A 34 14.007 -5.000 -6.173 1.00 0.00 C ATOM 510 CG ASN A 34 14.319 -5.797 -7.435 1.00 0.00 C ATOM 511 OD1 ASN A 34 14.307 -5.247 -8.536 1.00 0.00 O ATOM 512 ND2 ASN A 34 14.598 -7.068 -7.340 1.00 0.00 N ATOM 0 H ASN A 34 13.453 -3.228 -4.563 1.00 0.00 H new ATOM 0 HA ASN A 34 13.247 -3.352 -7.346 1.00 0.00 H new ATOM 0 HB2 ASN A 34 14.915 -4.527 -5.798 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.649 -5.668 -5.390 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.807 -7.608 -8.179 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.607 -7.521 -6.426 1.00 0.00 H new ATOM 519 N GLU A 35 10.879 -4.992 -5.752 1.00 0.00 N ATOM 520 CA GLU A 35 9.591 -5.650 -5.960 1.00 0.00 C ATOM 521 C GLU A 35 8.459 -4.709 -5.588 1.00 0.00 C ATOM 522 O GLU A 35 8.551 -3.987 -4.599 1.00 0.00 O ATOM 523 CB GLU A 35 9.489 -6.898 -5.086 1.00 0.00 C ATOM 524 CG GLU A 35 10.577 -7.897 -5.485 1.00 0.00 C ATOM 525 CD GLU A 35 10.487 -9.143 -4.611 1.00 0.00 C ATOM 526 OE1 GLU A 35 9.666 -9.151 -3.709 1.00 0.00 O ATOM 527 OE2 GLU A 35 11.239 -10.071 -4.857 1.00 0.00 O ATOM 0 H GLU A 35 11.139 -4.856 -4.775 1.00 0.00 H new ATOM 0 HA GLU A 35 9.515 -5.927 -7.012 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.597 -6.628 -4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.505 -7.353 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.464 -8.170 -6.534 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.560 -7.438 -5.379 1.00 0.00 H new ATOM 534 N LYS A 36 7.377 -4.725 -6.355 1.00 0.00 N ATOM 535 CA LYS A 36 6.262 -3.874 -6.038 1.00 0.00 C ATOM 536 C LYS A 36 5.316 -4.608 -5.118 1.00 0.00 C ATOM 537 O LYS A 36 4.828 -5.688 -5.452 1.00 0.00 O ATOM 538 CB LYS A 36 5.509 -3.477 -7.301 1.00 0.00 C ATOM 539 CG LYS A 36 5.972 -2.096 -7.766 1.00 0.00 C ATOM 540 CD LYS A 36 7.498 -2.076 -7.866 1.00 0.00 C ATOM 541 CE LYS A 36 7.929 -1.036 -8.902 1.00 0.00 C ATOM 542 NZ LYS A 36 7.441 0.311 -8.487 1.00 0.00 N ATOM 0 H LYS A 36 7.257 -5.309 -7.183 1.00 0.00 H new ATOM 0 HA LYS A 36 6.642 -2.975 -5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.683 -4.213 -8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.436 -3.465 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.530 -1.860 -8.734 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.633 -1.332 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.933 -1.840 -6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.867 -3.062 -8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.015 -1.028 -8.995 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.527 -1.294 -9.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.935 1.043 -9.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.418 0.379 -8.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.629 0.451 -7.474 1.00 0.00 H new ATOM 556 N ALA A 37 5.079 -4.025 -3.957 1.00 0.00 N ATOM 557 CA ALA A 37 4.190 -4.624 -2.973 1.00 0.00 C ATOM 558 C ALA A 37 2.850 -4.961 -3.599 1.00 0.00 C ATOM 559 O ALA A 37 2.656 -4.837 -4.807 1.00 0.00 O ATOM 560 CB ALA A 37 3.949 -3.643 -1.817 1.00 0.00 C ATOM 0 H ALA A 37 5.489 -3.136 -3.670 1.00 0.00 H new ATOM 0 HA ALA A 37 4.662 -5.535 -2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.283 -4.100 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.899 -3.401 -1.341 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.494 -2.731 -2.203 1.00 0.00 H new ATOM 566 N SER A 38 1.915 -5.384 -2.774 1.00 0.00 N ATOM 567 CA SER A 38 0.596 -5.695 -3.272 1.00 0.00 C ATOM 568 C SER A 38 -0.386 -5.687 -2.122 1.00 0.00 C ATOM 569 O SER A 38 0.006 -5.663 -0.961 1.00 0.00 O ATOM 570 CB SER A 38 0.586 -7.055 -3.954 1.00 0.00 C ATOM 571 OG SER A 38 0.747 -8.074 -2.978 1.00 0.00 O ATOM 0 H SER A 38 2.042 -5.518 -1.771 1.00 0.00 H new ATOM 0 HA SER A 38 0.308 -4.943 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.351 -7.197 -4.493 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.388 -7.111 -4.690 1.00 0.00 H new ATOM 0 HG SER A 38 0.739 -8.951 -3.416 1.00 0.00 H new ATOM 577 N LEU A 39 -1.656 -5.722 -2.447 1.00 0.00 N ATOM 578 CA LEU A 39 -2.666 -5.736 -1.406 1.00 0.00 C ATOM 579 C LEU A 39 -2.455 -6.967 -0.546 1.00 0.00 C ATOM 580 O LEU A 39 -2.545 -6.907 0.673 1.00 0.00 O ATOM 581 CB LEU A 39 -4.066 -5.738 -2.020 1.00 0.00 C ATOM 582 CG LEU A 39 -4.374 -4.355 -2.602 1.00 0.00 C ATOM 583 CD1 LEU A 39 -5.566 -4.447 -3.540 1.00 0.00 C ATOM 584 CD2 LEU A 39 -4.706 -3.387 -1.460 1.00 0.00 C ATOM 0 H LEU A 39 -2.014 -5.741 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.576 -4.841 -0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.130 -6.495 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.806 -5.998 -1.263 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.505 -3.994 -3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.782 -3.461 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.338 -5.137 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.435 -4.809 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.926 -2.402 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.574 -3.754 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.854 -3.316 -0.784 1.00 0.00 H new ATOM 596 N SER A 40 -2.133 -8.073 -1.187 1.00 0.00 N ATOM 597 CA SER A 40 -1.872 -9.302 -0.458 1.00 0.00 C ATOM 598 C SER A 40 -0.657 -9.135 0.460 1.00 0.00 C ATOM 599 O SER A 40 -0.642 -9.641 1.582 1.00 0.00 O ATOM 600 CB SER A 40 -1.619 -10.447 -1.439 1.00 0.00 C ATOM 601 OG SER A 40 -2.810 -10.711 -2.170 1.00 0.00 O ATOM 0 H SER A 40 -2.046 -8.148 -2.200 1.00 0.00 H new ATOM 0 HA SER A 40 -2.745 -9.533 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.810 -10.185 -2.121 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.304 -11.340 -0.900 1.00 0.00 H new ATOM 0 HG SER A 40 -2.651 -11.444 -2.801 1.00 0.00 H new ATOM 607 N LYS A 41 0.378 -8.451 -0.031 1.00 0.00 N ATOM 608 CA LYS A 41 1.595 -8.259 0.760 1.00 0.00 C ATOM 609 C LYS A 41 1.421 -7.272 1.907 1.00 0.00 C ATOM 610 O LYS A 41 1.867 -7.521 3.024 1.00 0.00 O ATOM 611 CB LYS A 41 2.718 -7.764 -0.147 1.00 0.00 C ATOM 612 CG LYS A 41 3.134 -8.874 -1.110 1.00 0.00 C ATOM 613 CD LYS A 41 4.252 -8.358 -2.017 1.00 0.00 C ATOM 614 CE LYS A 41 4.668 -9.462 -2.988 1.00 0.00 C ATOM 615 NZ LYS A 41 5.754 -8.959 -3.877 1.00 0.00 N ATOM 0 H LYS A 41 0.399 -8.026 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 41 1.836 -9.227 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.387 -6.890 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.572 -7.452 0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.475 -9.747 -0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.280 -9.191 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.912 -7.482 -2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.107 -8.045 -1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.012 -10.337 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.812 -9.778 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.037 -9.710 -4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.411 -8.137 -4.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.573 -8.678 -3.300 1.00 0.00 H new ATOM 629 N LEU A 42 0.854 -6.120 1.600 1.00 0.00 N ATOM 630 CA LEU A 42 0.715 -5.067 2.564 1.00 0.00 C ATOM 631 C LEU A 42 -0.151 -5.540 3.673 1.00 0.00 C ATOM 632 O LEU A 42 0.002 -5.142 4.827 1.00 0.00 O ATOM 633 CB LEU A 42 0.047 -3.844 1.938 1.00 0.00 C ATOM 634 CG LEU A 42 0.943 -3.220 0.874 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.182 -2.080 0.200 1.00 0.00 C ATOM 636 CD2 LEU A 42 2.208 -2.667 1.528 1.00 0.00 C ATOM 0 H LEU A 42 0.481 -5.897 0.677 1.00 0.00 H new ATOM 0 HA LEU A 42 1.708 -4.796 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.906 -4.132 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.172 -3.108 2.712 1.00 0.00 H new ATOM 0 HG LEU A 42 1.221 -3.973 0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.812 -1.624 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.724 -2.471 -0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.085 -1.330 0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.847 -2.222 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.936 -1.909 2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.745 -3.476 2.024 1.00 0.00 H new ATOM 648 N VAL A 43 -1.122 -6.339 3.299 1.00 0.00 N ATOM 649 CA VAL A 43 -2.057 -6.784 4.255 1.00 0.00 C ATOM 650 C VAL A 43 -1.500 -7.893 5.078 1.00 0.00 C ATOM 651 O VAL A 43 -1.773 -7.958 6.277 1.00 0.00 O ATOM 652 CB VAL A 43 -3.347 -7.157 3.574 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.370 -8.632 3.179 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.526 -6.840 4.495 1.00 0.00 C ATOM 0 H VAL A 43 -1.269 -6.680 2.349 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.274 -5.972 4.949 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.428 -6.570 2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.317 -8.863 2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.548 -8.838 2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.262 -9.249 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.458 -7.111 3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.428 -7.408 5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.533 -5.774 4.723 1.00 0.00 H new ATOM 664 N SER A 44 -0.666 -8.746 4.490 1.00 0.00 N ATOM 665 CA SER A 44 -0.086 -9.749 5.319 1.00 0.00 C ATOM 666 C SER A 44 0.733 -8.970 6.327 1.00 0.00 C ATOM 667 O SER A 44 0.558 -9.087 7.541 1.00 0.00 O ATOM 668 CB SER A 44 0.790 -10.710 4.513 1.00 0.00 C ATOM 669 OG SER A 44 1.353 -11.677 5.389 1.00 0.00 O ATOM 0 H SER A 44 -0.400 -8.754 3.505 1.00 0.00 H new ATOM 0 HA SER A 44 -0.840 -10.379 5.792 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.197 -11.202 3.742 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.581 -10.159 4.004 1.00 0.00 H new ATOM 0 HG SER A 44 1.914 -12.296 4.876 1.00 0.00 H new ATOM 675 N SER A 45 1.533 -8.067 5.742 1.00 0.00 N ATOM 676 CA SER A 45 2.339 -7.034 6.430 1.00 0.00 C ATOM 677 C SER A 45 1.534 -6.168 7.431 1.00 0.00 C ATOM 678 O SER A 45 2.024 -5.116 7.838 1.00 0.00 O ATOM 679 CB SER A 45 2.986 -6.120 5.391 1.00 0.00 C ATOM 680 OG SER A 45 3.942 -6.861 4.644 1.00 0.00 O ATOM 0 H SER A 45 1.645 -8.031 4.729 1.00 0.00 H new ATOM 0 HA SER A 45 3.088 -7.571 7.013 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.226 -5.711 4.726 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.468 -5.275 5.883 1.00 0.00 H new ATOM 0 HG SER A 45 3.502 -7.281 3.875 1.00 0.00 H new ATOM 686 N GLY A 46 0.284 -6.553 7.720 1.00 0.00 N ATOM 687 CA GLY A 46 -0.684 -5.789 8.510 1.00 0.00 C ATOM 688 C GLY A 46 -0.535 -4.258 8.450 1.00 0.00 C ATOM 689 O GLY A 46 -1.033 -3.556 9.329 1.00 0.00 O ATOM 0 H GLY A 46 -0.094 -7.443 7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.687 -6.051 8.174 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.604 -6.103 9.551 1.00 0.00 H new ATOM 693 N ASN A 47 0.050 -3.735 7.363 1.00 0.00 N ATOM 694 CA ASN A 47 0.122 -2.294 7.166 1.00 0.00 C ATOM 695 C ASN A 47 -1.302 -1.804 7.054 1.00 0.00 C ATOM 696 O ASN A 47 -1.708 -0.783 7.609 1.00 0.00 O ATOM 697 CB ASN A 47 0.854 -2.008 5.849 1.00 0.00 C ATOM 698 CG ASN A 47 2.349 -2.253 6.007 1.00 0.00 C ATOM 699 OD1 ASN A 47 2.909 -3.125 5.344 1.00 0.00 O ATOM 700 ND2 ASN A 47 3.033 -1.532 6.852 1.00 0.00 N ATOM 0 H ASN A 47 0.474 -4.288 6.618 1.00 0.00 H new ATOM 0 HA ASN A 47 0.650 -1.803 7.984 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.456 -2.645 5.059 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.678 -0.976 5.545 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.034 -1.691 6.964 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.566 -0.810 7.401 1.00 0.00 H new ATOM 707 N ILE A 48 -2.038 -2.610 6.317 1.00 0.00 N ATOM 708 CA ILE A 48 -3.435 -2.399 6.061 1.00 0.00 C ATOM 709 C ILE A 48 -4.199 -3.685 6.326 1.00 0.00 C ATOM 710 O ILE A 48 -3.619 -4.771 6.377 1.00 0.00 O ATOM 711 CB ILE A 48 -3.627 -1.936 4.619 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.867 -2.879 3.694 1.00 0.00 C ATOM 713 CG2 ILE A 48 -3.087 -0.514 4.458 1.00 0.00 C ATOM 714 CD1 ILE A 48 -3.309 -2.657 2.247 1.00 0.00 C ATOM 0 H ILE A 48 -1.666 -3.449 5.872 1.00 0.00 H new ATOM 0 HA ILE A 48 -3.821 -1.625 6.725 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.687 -1.944 4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.795 -2.707 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.050 -3.913 3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.226 -0.187 3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.625 0.157 5.127 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.025 -0.498 4.704 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.762 -3.334 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.378 -2.852 2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.103 -1.627 1.958 1.00 0.00 H new ATOM 726 N SER A 49 -5.491 -3.546 6.511 1.00 0.00 N ATOM 727 CA SER A 49 -6.334 -4.692 6.794 1.00 0.00 C ATOM 728 C SER A 49 -7.208 -5.017 5.600 1.00 0.00 C ATOM 729 O SER A 49 -7.432 -4.174 4.754 1.00 0.00 O ATOM 730 CB SER A 49 -7.215 -4.404 8.010 1.00 0.00 C ATOM 731 OG SER A 49 -6.389 -4.202 9.150 1.00 0.00 O ATOM 0 H SER A 49 -5.984 -2.654 6.471 1.00 0.00 H new ATOM 0 HA SER A 49 -5.693 -5.548 7.005 1.00 0.00 H new ATOM 0 HB2 SER A 49 -7.827 -3.521 7.829 1.00 0.00 H new ATOM 0 HB3 SER A 49 -7.898 -5.235 8.184 1.00 0.00 H new ATOM 0 HG SER A 49 -6.950 -4.015 9.932 1.00 0.00 H new ATOM 737 N GLN A 50 -7.655 -6.266 5.538 1.00 0.00 N ATOM 738 CA GLN A 50 -8.496 -6.798 4.441 1.00 0.00 C ATOM 739 C GLN A 50 -9.699 -5.895 4.046 1.00 0.00 C ATOM 740 O GLN A 50 -10.348 -6.136 3.029 1.00 0.00 O ATOM 741 CB GLN A 50 -9.062 -8.120 4.899 1.00 0.00 C ATOM 742 CG GLN A 50 -9.431 -8.975 3.694 1.00 0.00 C ATOM 743 CD GLN A 50 -8.168 -9.505 3.024 1.00 0.00 C ATOM 744 OE1 GLN A 50 -7.093 -9.486 3.622 1.00 0.00 O ATOM 745 NE2 GLN A 50 -8.234 -9.983 1.812 1.00 0.00 N ATOM 0 H GLN A 50 -7.446 -6.960 6.256 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.852 -6.869 3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.332 -8.643 5.516 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.942 -7.952 5.520 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.063 -9.806 4.007 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.010 -8.385 2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.126 -9.998 1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.394 -10.342 1.359 1.00 0.00 H new ATOM 754 N LYS A 51 -9.926 -4.828 4.789 1.00 0.00 N ATOM 755 CA LYS A 51 -10.968 -3.876 4.439 1.00 0.00 C ATOM 756 C LYS A 51 -10.346 -2.934 3.435 1.00 0.00 C ATOM 757 O LYS A 51 -10.855 -2.706 2.342 1.00 0.00 O ATOM 758 CB LYS A 51 -11.511 -3.157 5.681 1.00 0.00 C ATOM 759 CG LYS A 51 -10.394 -2.480 6.477 1.00 0.00 C ATOM 760 CD LYS A 51 -10.952 -1.963 7.805 1.00 0.00 C ATOM 761 CE LYS A 51 -11.910 -0.799 7.543 1.00 0.00 C ATOM 762 NZ LYS A 51 -12.399 -0.257 8.843 1.00 0.00 N ATOM 0 H LYS A 51 -9.406 -4.598 5.636 1.00 0.00 H new ATOM 0 HA LYS A 51 -11.839 -4.368 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.245 -2.411 5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -12.029 -3.873 6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.585 -3.187 6.661 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.972 -1.655 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.473 -2.765 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.137 -1.637 8.451 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.403 -0.017 6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.751 -1.135 6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.050 0.534 8.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.897 -1.005 9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.591 0.079 9.405 1.00 0.00 H new ATOM 776 N GLN A 52 -9.162 -2.501 3.812 1.00 0.00 N ATOM 777 CA GLN A 52 -8.297 -1.690 2.996 1.00 0.00 C ATOM 778 C GLN A 52 -7.726 -2.518 1.852 1.00 0.00 C ATOM 779 O GLN A 52 -7.492 -2.016 0.752 1.00 0.00 O ATOM 780 CB GLN A 52 -7.139 -1.198 3.869 1.00 0.00 C ATOM 781 CG GLN A 52 -7.592 -0.114 4.854 1.00 0.00 C ATOM 782 CD GLN A 52 -6.477 0.152 5.866 1.00 0.00 C ATOM 783 OE1 GLN A 52 -5.929 -0.788 6.438 1.00 0.00 O ATOM 784 NE2 GLN A 52 -6.089 1.371 6.113 1.00 0.00 N ATOM 0 H GLN A 52 -8.766 -2.714 4.727 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.862 -0.853 2.585 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.717 -2.038 4.421 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.346 -0.804 3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.836 0.802 4.316 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.498 -0.432 5.370 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.540 2.155 5.641 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.334 1.541 6.778 1.00 0.00 H new ATOM 793 N ALA A 53 -7.466 -3.796 2.150 1.00 0.00 N ATOM 794 CA ALA A 53 -6.874 -4.675 1.155 1.00 0.00 C ATOM 795 C ALA A 53 -7.857 -5.062 0.053 1.00 0.00 C ATOM 796 O ALA A 53 -7.554 -4.938 -1.123 1.00 0.00 O ATOM 797 CB ALA A 53 -6.326 -5.938 1.829 1.00 0.00 C ATOM 0 H ALA A 53 -7.654 -4.231 3.053 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.062 -4.121 0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.885 -6.590 1.075 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.566 -5.660 2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.138 -6.463 2.333 1.00 0.00 H new ATOM 803 N ASP A 54 -9.025 -5.547 0.437 1.00 0.00 N ATOM 804 CA ASP A 54 -10.025 -5.967 -0.559 1.00 0.00 C ATOM 805 C ASP A 54 -10.781 -4.829 -1.200 1.00 0.00 C ATOM 806 O ASP A 54 -11.380 -4.996 -2.263 1.00 0.00 O ATOM 807 CB ASP A 54 -11.032 -6.896 0.079 1.00 0.00 C ATOM 808 CG ASP A 54 -10.392 -8.244 0.386 1.00 0.00 C ATOM 809 OD1 ASP A 54 -9.296 -8.480 -0.093 1.00 0.00 O ATOM 810 OD2 ASP A 54 -11.019 -9.031 1.076 1.00 0.00 O ATOM 0 H ASP A 54 -9.311 -5.663 1.409 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.455 -6.462 -1.345 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.416 -6.451 0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -11.883 -7.034 -0.588 1.00 0.00 H new ATOM 815 N SER A 55 -10.746 -3.687 -0.582 1.00 0.00 N ATOM 816 CA SER A 55 -11.429 -2.561 -1.150 1.00 0.00 C ATOM 817 C SER A 55 -10.599 -1.944 -2.261 1.00 0.00 C ATOM 818 O SER A 55 -11.124 -1.572 -3.320 1.00 0.00 O ATOM 819 CB SER A 55 -11.762 -1.550 -0.075 1.00 0.00 C ATOM 820 OG SER A 55 -12.720 -2.111 0.813 1.00 0.00 O ATOM 0 H SER A 55 -10.262 -3.510 0.298 1.00 0.00 H new ATOM 0 HA SER A 55 -12.368 -2.900 -1.588 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.861 -1.272 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.156 -0.639 -0.525 1.00 0.00 H new ATOM 0 HG SER A 55 -12.278 -2.750 1.410 1.00 0.00 H new ATOM 826 N TYR A 56 -9.283 -1.875 -2.062 1.00 0.00 N ATOM 827 CA TYR A 56 -8.423 -1.327 -3.109 1.00 0.00 C ATOM 828 C TYR A 56 -8.393 -2.320 -4.235 1.00 0.00 C ATOM 829 O TYR A 56 -8.303 -1.984 -5.411 1.00 0.00 O ATOM 830 CB TYR A 56 -7.009 -1.120 -2.611 1.00 0.00 C ATOM 831 CG TYR A 56 -6.292 -0.176 -3.546 1.00 0.00 C ATOM 832 CD1 TYR A 56 -6.188 1.184 -3.225 1.00 0.00 C ATOM 833 CD2 TYR A 56 -5.746 -0.649 -4.741 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.537 2.063 -4.098 1.00 0.00 C ATOM 835 CE2 TYR A 56 -5.097 0.234 -5.609 1.00 0.00 C ATOM 836 CZ TYR A 56 -4.992 1.587 -5.289 1.00 0.00 C ATOM 837 OH TYR A 56 -4.350 2.453 -6.150 1.00 0.00 O ATOM 0 H TYR A 56 -8.802 -2.180 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.816 -0.361 -3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -7.022 -0.712 -1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.483 -2.074 -2.563 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -6.611 1.554 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -5.825 -1.696 -4.994 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.457 3.111 -3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -4.675 -0.134 -6.532 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.254 3.329 -5.721 1.00 0.00 H new ATOM 847 N LYS A 57 -8.427 -3.569 -3.825 1.00 0.00 N ATOM 848 CA LYS A 57 -8.370 -4.675 -4.754 1.00 0.00 C ATOM 849 C LYS A 57 -9.477 -4.579 -5.744 1.00 0.00 C ATOM 850 O LYS A 57 -9.261 -4.822 -6.922 1.00 0.00 O ATOM 851 CB LYS A 57 -8.506 -5.998 -4.021 1.00 0.00 C ATOM 852 CG LYS A 57 -8.405 -7.156 -5.017 1.00 0.00 C ATOM 853 CD LYS A 57 -8.503 -8.485 -4.264 1.00 0.00 C ATOM 854 CE LYS A 57 -8.378 -9.643 -5.255 1.00 0.00 C ATOM 855 NZ LYS A 57 -9.518 -9.604 -6.214 1.00 0.00 N ATOM 0 H LYS A 57 -8.494 -3.845 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.407 -4.629 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.726 -6.087 -3.265 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.462 -6.038 -3.499 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.203 -7.085 -5.756 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.461 -7.102 -5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.716 -8.549 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.454 -8.546 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.433 -9.573 -5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.371 -10.593 -4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.633 -10.539 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.390 -9.351 -5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.328 -8.895 -6.951 1.00 0.00 H new ATOM 869 N ALA A 58 -10.673 -4.228 -5.343 1.00 0.00 N ATOM 870 CA ALA A 58 -11.722 -4.130 -6.303 1.00 0.00 C ATOM 871 C ALA A 58 -11.630 -2.803 -7.049 1.00 0.00 C ATOM 872 O ALA A 58 -12.336 -2.603 -8.037 1.00 0.00 O ATOM 873 CB ALA A 58 -13.049 -4.243 -5.554 1.00 0.00 C ATOM 0 H ALA A 58 -10.933 -4.012 -4.381 1.00 0.00 H new ATOM 0 HA ALA A 58 -11.643 -4.927 -7.042 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -13.874 -4.171 -6.263 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.095 -5.202 -5.039 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -13.126 -3.436 -4.826 1.00 0.00 H new ATOM 879 N TYR A 59 -10.701 -1.920 -6.643 1.00 0.00 N ATOM 880 CA TYR A 59 -10.505 -0.687 -7.380 1.00 0.00 C ATOM 881 C TYR A 59 -9.813 -1.000 -8.709 1.00 0.00 C ATOM 882 O TYR A 59 -10.176 -0.449 -9.748 1.00 0.00 O ATOM 883 CB TYR A 59 -9.662 0.312 -6.580 1.00 0.00 C ATOM 884 CG TYR A 59 -9.636 1.636 -7.306 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.708 2.527 -7.171 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.543 1.972 -8.111 1.00 0.00 C ATOM 887 CE1 TYR A 59 -10.684 3.755 -7.844 1.00 0.00 C ATOM 888 CE2 TYR A 59 -8.520 3.200 -8.784 1.00 0.00 C ATOM 889 CZ TYR A 59 -9.591 4.092 -8.650 1.00 0.00 C ATOM 890 OH TYR A 59 -9.569 5.302 -9.313 1.00 0.00 O ATOM 0 H TYR A 59 -10.096 -2.042 -5.831 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.479 -0.234 -7.562 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -10.079 0.440 -5.581 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -8.648 -0.068 -6.456 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -11.552 2.268 -6.549 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.717 1.284 -8.214 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -11.510 4.443 -7.741 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.676 3.459 -9.406 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.738 5.378 -9.827 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.028 -0.054 -6.861 1.00 0.00 N ATOM 1047 CA VAL A 70 0.825 -1.117 -6.387 1.00 0.00 C ATOM 1048 C VAL A 70 0.367 -2.414 -7.045 1.00 0.00 C ATOM 1049 O VAL A 70 -0.796 -2.526 -7.398 1.00 0.00 O ATOM 1050 CB VAL A 70 0.772 -1.170 -4.858 1.00 0.00 C ATOM 1051 CG1 VAL A 70 -0.657 -1.380 -4.356 1.00 0.00 C ATOM 1052 CG2 VAL A 70 1.629 -2.312 -4.376 1.00 0.00 C ATOM 0 HA VAL A 70 1.868 -0.950 -6.656 1.00 0.00 H new ATOM 0 HB VAL A 70 1.138 -0.219 -4.471 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.659 -1.413 -3.266 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.286 -0.557 -4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.046 -2.320 -4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.597 -2.357 -3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 70 1.253 -3.248 -4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 70 2.657 -2.158 -4.703 1.00 0.00 H new ATOM 1062 N ALA A 71 1.285 -3.356 -7.285 1.00 0.00 N ATOM 1063 CA ALA A 71 0.921 -4.593 -7.988 1.00 0.00 C ATOM 1064 C ALA A 71 -0.282 -5.298 -7.361 1.00 0.00 C ATOM 1065 O ALA A 71 -0.105 -6.174 -6.521 1.00 0.00 O ATOM 1066 CB ALA A 71 2.115 -5.547 -8.001 1.00 0.00 C ATOM 0 H ALA A 71 2.265 -3.291 -7.010 1.00 0.00 H new ATOM 0 HA ALA A 71 0.642 -4.313 -9.004 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.842 -6.464 -8.523 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.953 -5.074 -8.512 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.402 -5.784 -6.977 1.00 0.00 H new