USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot 180:sc= 0.0346 USER MOD Set 1.2: A 44 GLN : amide:sc= -0.221 X(o=-0.19,f=0.04) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -1.76 K(o=-1.8,f=-0.91) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= 0.0239 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -6.87! C(o=-6.9!,f=-6!) USER MOD Single : A 25 LYS NZ :NH3+ 132:sc= 0.00231 (180deg=-0.686) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 72:sc= -0.253 USER MOD Single : A 48 HIS : no HE2:sc= -0.0206 K(o=-0.021,f=-1.3) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.645 -1.385 -3.281 1.00 0.00 N ATOM 199 CA GLU A 15 10.047 -0.460 -2.227 1.00 0.00 C ATOM 200 C GLU A 15 8.828 0.200 -1.589 1.00 0.00 C ATOM 201 O GLU A 15 8.590 0.060 -0.390 1.00 0.00 O ATOM 202 CB GLU A 15 10.985 0.610 -2.788 1.00 0.00 C ATOM 203 CG GLU A 15 12.448 0.198 -2.787 1.00 0.00 C ATOM 204 CD GLU A 15 13.020 0.078 -1.388 1.00 0.00 C ATOM 205 OE1 GLU A 15 13.365 1.123 -0.798 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.122 -1.060 -0.884 1.00 0.00 O ATOM 0 HA GLU A 15 10.574 -1.029 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.684 0.847 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.873 1.523 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.553 -0.757 -3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 15 13.028 0.929 -3.351 1.00 0.00 H new ATOM 213 N GLU A 16 8.059 0.920 -2.401 1.00 0.00 N ATOM 214 CA GLU A 16 6.866 1.603 -1.915 1.00 0.00 C ATOM 215 C GLU A 16 6.016 0.670 -1.058 1.00 0.00 C ATOM 216 O GLU A 16 5.434 1.088 -0.058 1.00 0.00 O ATOM 217 CB GLU A 16 6.039 2.130 -3.090 1.00 0.00 C ATOM 218 CG GLU A 16 6.721 3.247 -3.862 1.00 0.00 C ATOM 219 CD GLU A 16 7.736 2.730 -4.862 1.00 0.00 C ATOM 220 OE1 GLU A 16 8.905 2.528 -4.470 1.00 0.00 O ATOM 221 OE2 GLU A 16 7.363 2.528 -6.037 1.00 0.00 O ATOM 0 H GLU A 16 8.241 1.045 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 16 7.185 2.444 -1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.826 1.306 -3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.081 2.491 -2.716 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.967 3.834 -4.386 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.217 3.918 -3.161 1.00 0.00 H new ATOM 228 N GLU A 17 5.949 -0.595 -1.460 1.00 0.00 N ATOM 229 CA GLU A 17 5.168 -1.587 -0.730 1.00 0.00 C ATOM 230 C GLU A 17 5.804 -1.891 0.624 1.00 0.00 C ATOM 231 O GLU A 17 5.216 -1.622 1.671 1.00 0.00 O ATOM 232 CB GLU A 17 5.045 -2.875 -1.548 1.00 0.00 C ATOM 233 CG GLU A 17 4.301 -2.693 -2.860 1.00 0.00 C ATOM 234 CD GLU A 17 4.364 -3.925 -3.742 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.445 -5.044 -3.194 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.332 -3.769 -4.981 1.00 0.00 O ATOM 0 H GLU A 17 6.425 -0.957 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 17 4.173 -1.176 -0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.043 -3.260 -1.756 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.531 -3.628 -0.950 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.258 -2.453 -2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.723 -1.844 -3.398 1.00 0.00 H new ATOM 243 N GLU A 18 7.008 -2.454 0.593 1.00 0.00 N ATOM 244 CA GLU A 18 7.723 -2.795 1.817 1.00 0.00 C ATOM 245 C GLU A 18 7.473 -1.752 2.902 1.00 0.00 C ATOM 246 O GLU A 18 7.022 -2.077 4.001 1.00 0.00 O ATOM 247 CB GLU A 18 9.224 -2.911 1.542 1.00 0.00 C ATOM 248 CG GLU A 18 9.599 -4.131 0.718 1.00 0.00 C ATOM 249 CD GLU A 18 9.897 -5.346 1.575 1.00 0.00 C ATOM 250 OE1 GLU A 18 9.215 -5.524 2.607 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.810 -6.117 1.215 1.00 0.00 O ATOM 0 H GLU A 18 7.508 -2.683 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 18 7.350 -3.757 2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.560 -2.014 1.021 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.757 -2.947 2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.785 -4.366 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.472 -3.898 0.108 1.00 0.00 H new ATOM 258 N LYS A 19 7.769 -0.496 2.587 1.00 0.00 N ATOM 259 CA LYS A 19 7.577 0.597 3.532 1.00 0.00 C ATOM 260 C LYS A 19 6.108 0.726 3.924 1.00 0.00 C ATOM 261 O LYS A 19 5.786 1.065 5.063 1.00 0.00 O ATOM 262 CB LYS A 19 8.072 1.914 2.929 1.00 0.00 C ATOM 263 CG LYS A 19 6.994 2.687 2.189 1.00 0.00 C ATOM 264 CD LYS A 19 7.586 3.560 1.095 1.00 0.00 C ATOM 265 CE LYS A 19 8.252 4.800 1.670 1.00 0.00 C ATOM 266 NZ LYS A 19 8.743 5.712 0.601 1.00 0.00 N ATOM 0 H LYS A 19 8.144 -0.209 1.683 1.00 0.00 H new ATOM 0 HA LYS A 19 8.156 0.374 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.474 2.540 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.893 1.704 2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.279 1.989 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.442 3.309 2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.316 2.985 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.800 3.857 0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.543 5.332 2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.086 4.503 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.513 6.303 0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.096 5.150 -0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.964 6.322 0.280 1.00 0.00 H new ATOM 280 N LEU A 20 5.221 0.451 2.974 1.00 0.00 N ATOM 281 CA LEU A 20 3.786 0.534 3.220 1.00 0.00 C ATOM 282 C LEU A 20 3.360 -0.456 4.299 1.00 0.00 C ATOM 283 O LEU A 20 2.688 -0.089 5.264 1.00 0.00 O ATOM 284 CB LEU A 20 3.010 0.265 1.929 1.00 0.00 C ATOM 285 CG LEU A 20 1.495 0.457 2.004 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.158 1.875 2.437 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.851 0.139 0.662 1.00 0.00 C ATOM 0 H LEU A 20 5.471 0.169 2.026 1.00 0.00 H new ATOM 0 HA LEU A 20 3.560 1.542 3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.401 0.920 1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.211 -0.759 1.615 1.00 0.00 H new ATOM 0 HG LEU A 20 1.096 -0.232 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.075 1.993 2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.588 2.067 3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.569 2.583 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.227 0.281 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.255 0.804 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.064 -0.895 0.392 1.00 0.00 H new ATOM 299 N LEU A 21 3.756 -1.713 4.130 1.00 0.00 N ATOM 300 CA LEU A 21 3.418 -2.757 5.091 1.00 0.00 C ATOM 301 C LEU A 21 3.930 -2.403 6.483 1.00 0.00 C ATOM 302 O LEU A 21 3.298 -2.727 7.489 1.00 0.00 O ATOM 303 CB LEU A 21 4.005 -4.098 4.645 1.00 0.00 C ATOM 304 CG LEU A 21 3.361 -4.736 3.413 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.242 -5.679 3.825 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.838 -3.664 2.469 1.00 0.00 C ATOM 0 H LEU A 21 4.311 -2.034 3.337 1.00 0.00 H new ATOM 0 HA LEU A 21 2.332 -2.839 5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.067 -3.958 4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.928 -4.800 5.475 1.00 0.00 H new ATOM 0 HG LEU A 21 4.121 -5.314 2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.795 -6.124 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.646 -6.467 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.482 -5.123 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.383 -4.136 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.092 -3.058 2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.663 -3.028 2.147 1.00 0.00 H new ATOM 318 N HIS A 22 5.077 -1.734 6.534 1.00 0.00 N ATOM 319 CA HIS A 22 5.673 -1.333 7.803 1.00 0.00 C ATOM 320 C HIS A 22 4.828 -0.262 8.486 1.00 0.00 C ATOM 321 O HIS A 22 4.358 -0.448 9.609 1.00 0.00 O ATOM 322 CB HIS A 22 7.094 -0.814 7.583 1.00 0.00 C ATOM 323 CG HIS A 22 7.827 -0.517 8.854 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.332 -1.500 9.679 1.00 0.00 N ATOM 325 CD2 HIS A 22 8.142 0.662 9.441 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.924 -0.939 10.719 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.823 0.372 10.598 1.00 0.00 N ATOM 0 H HIS A 22 5.613 -1.458 5.711 1.00 0.00 H new ATOM 0 HA HIS A 22 5.711 -2.209 8.450 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.657 -1.553 7.013 1.00 0.00 H new ATOM 0 HB3 HIS A 22 7.051 0.092 6.978 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.902 1.647 9.069 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.408 -1.463 11.530 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.191 1.058 11.257 1.00 0.00 H new ATOM 336 N LEU A 23 4.638 0.860 7.800 1.00 0.00 N ATOM 337 CA LEU A 23 3.850 1.963 8.340 1.00 0.00 C ATOM 338 C LEU A 23 2.451 1.494 8.726 1.00 0.00 C ATOM 339 O LEU A 23 2.063 1.557 9.892 1.00 0.00 O ATOM 340 CB LEU A 23 3.756 3.097 7.318 1.00 0.00 C ATOM 341 CG LEU A 23 4.917 4.093 7.313 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.157 4.625 5.909 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.644 5.236 8.279 1.00 0.00 C ATOM 0 H LEU A 23 5.019 1.030 6.869 1.00 0.00 H new ATOM 0 HA LEU A 23 4.351 2.330 9.236 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.676 2.658 6.324 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.832 3.647 7.499 1.00 0.00 H new ATOM 0 HG LEU A 23 5.817 3.574 7.642 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.986 5.332 5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.399 3.797 5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.258 5.128 5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.481 5.934 8.262 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.732 5.754 7.981 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.523 4.839 9.287 1.00 0.00 H new ATOM 355 N ALA A 24 1.697 1.022 7.738 1.00 0.00 N ATOM 356 CA ALA A 24 0.343 0.538 7.974 1.00 0.00 C ATOM 357 C ALA A 24 0.234 -0.149 9.332 1.00 0.00 C ATOM 358 O ALA A 24 -0.673 0.137 10.113 1.00 0.00 O ATOM 359 CB ALA A 24 -0.079 -0.413 6.864 1.00 0.00 C ATOM 0 H ALA A 24 2.002 0.965 6.766 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.328 1.397 7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.092 -0.767 7.054 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.050 0.109 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.602 -1.263 6.835 1.00 0.00 H new ATOM 365 N LYS A 25 1.164 -1.057 9.606 1.00 0.00 N ATOM 366 CA LYS A 25 1.175 -1.785 10.869 1.00 0.00 C ATOM 367 C LYS A 25 1.475 -0.848 12.035 1.00 0.00 C ATOM 368 O LYS A 25 0.875 -0.959 13.105 1.00 0.00 O ATOM 369 CB LYS A 25 2.211 -2.910 10.825 1.00 0.00 C ATOM 370 CG LYS A 25 2.494 -3.531 12.182 1.00 0.00 C ATOM 371 CD LYS A 25 3.633 -2.820 12.894 1.00 0.00 C ATOM 372 CE LYS A 25 4.977 -3.448 12.560 1.00 0.00 C ATOM 373 NZ LYS A 25 5.595 -2.827 11.356 1.00 0.00 N ATOM 0 H LYS A 25 1.921 -1.307 8.969 1.00 0.00 H new ATOM 0 HA LYS A 25 0.186 -2.217 11.018 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.862 -3.687 10.145 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.141 -2.520 10.412 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.595 -3.488 12.798 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.744 -4.585 12.056 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.641 -1.768 12.609 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.470 -2.858 13.971 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.650 -3.340 13.411 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.847 -4.517 12.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.589 -2.594 11.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.550 -3.494 10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.079 -1.958 11.110 1.00 0.00 H new ATOM 387 N LEU A 26 2.406 0.075 11.821 1.00 0.00 N ATOM 388 CA LEU A 26 2.785 1.033 12.854 1.00 0.00 C ATOM 389 C LEU A 26 1.599 1.907 13.247 1.00 0.00 C ATOM 390 O LEU A 26 1.249 2.003 14.423 1.00 0.00 O ATOM 391 CB LEU A 26 3.940 1.909 12.365 1.00 0.00 C ATOM 392 CG LEU A 26 5.290 1.211 12.200 1.00 0.00 C ATOM 393 CD1 LEU A 26 6.097 1.864 11.090 1.00 0.00 C ATOM 394 CD2 LEU A 26 6.065 1.233 13.510 1.00 0.00 C ATOM 0 H LEU A 26 2.912 0.180 10.942 1.00 0.00 H new ATOM 0 HA LEU A 26 3.108 0.475 13.733 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.659 2.343 11.406 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.064 2.735 13.065 1.00 0.00 H new ATOM 0 HG LEU A 26 5.109 0.172 11.925 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.055 1.353 10.988 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.547 1.795 10.151 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.269 2.912 11.334 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.023 0.732 13.374 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.235 2.266 13.815 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.492 0.717 14.281 1.00 0.00 H new ATOM 406 N MET A 27 0.983 2.541 12.255 1.00 0.00 N ATOM 407 CA MET A 27 -0.167 3.405 12.497 1.00 0.00 C ATOM 408 C MET A 27 -1.272 3.137 11.481 1.00 0.00 C ATOM 409 O MET A 27 -1.374 3.800 10.449 1.00 0.00 O ATOM 410 CB MET A 27 0.252 4.876 12.437 1.00 0.00 C ATOM 411 CG MET A 27 1.552 5.168 13.167 1.00 0.00 C ATOM 412 SD MET A 27 2.054 6.894 13.029 1.00 0.00 S ATOM 413 CE MET A 27 2.978 6.857 11.495 1.00 0.00 C ATOM 0 H MET A 27 1.261 2.473 11.276 1.00 0.00 H new ATOM 0 HA MET A 27 -0.553 3.185 13.492 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.356 5.173 11.393 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.541 5.489 12.865 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.439 4.910 14.220 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.340 4.531 12.766 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.355 7.855 11.273 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.816 6.166 11.591 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.327 6.527 10.686 1.00 0.00 H new ATOM 423 N PRO A 28 -2.121 2.142 11.778 1.00 0.00 N ATOM 424 CA PRO A 28 -3.234 1.763 10.902 1.00 0.00 C ATOM 425 C PRO A 28 -4.332 2.821 10.871 1.00 0.00 C ATOM 426 O PRO A 28 -5.224 2.781 10.023 1.00 0.00 O ATOM 427 CB PRO A 28 -3.757 0.469 11.532 1.00 0.00 C ATOM 428 CG PRO A 28 -3.363 0.560 12.966 1.00 0.00 C ATOM 429 CD PRO A 28 -2.059 1.309 12.991 1.00 0.00 C ATOM 0 HA PRO A 28 -2.917 1.651 9.865 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.838 0.384 11.423 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.319 -0.408 11.056 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.124 1.081 13.547 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.252 -0.432 13.404 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.962 1.916 13.891 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.206 0.631 12.970 1.00 0.00 H new ATOM 437 N THR A 29 -4.261 3.769 11.800 1.00 0.00 N ATOM 438 CA THR A 29 -5.249 4.838 11.879 1.00 0.00 C ATOM 439 C THR A 29 -4.599 6.203 11.688 1.00 0.00 C ATOM 440 O THR A 29 -5.067 7.205 12.228 1.00 0.00 O ATOM 441 CB THR A 29 -5.990 4.819 13.229 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.050 4.922 14.305 1.00 0.00 O ATOM 443 CG2 THR A 29 -6.805 3.544 13.382 1.00 0.00 C ATOM 0 H THR A 29 -3.529 3.818 12.509 1.00 0.00 H new ATOM 0 HA THR A 29 -5.966 4.665 11.077 1.00 0.00 H new ATOM 0 HB THR A 29 -6.669 5.671 13.257 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.529 4.911 15.160 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.319 3.554 14.343 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.539 3.483 12.579 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.142 2.680 13.334 1.00 0.00 H new ATOM 451 N GLN A 30 -3.517 6.236 10.915 1.00 0.00 N ATOM 452 CA GLN A 30 -2.803 7.480 10.654 1.00 0.00 C ATOM 453 C GLN A 30 -2.459 7.609 9.173 1.00 0.00 C ATOM 454 O GLN A 30 -1.404 8.131 8.815 1.00 0.00 O ATOM 455 CB GLN A 30 -1.527 7.546 11.494 1.00 0.00 C ATOM 456 CG GLN A 30 -1.786 7.666 12.987 1.00 0.00 C ATOM 457 CD GLN A 30 -2.763 8.776 13.321 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.593 9.918 12.895 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.795 8.445 14.090 1.00 0.00 N ATOM 0 H GLN A 30 -3.117 5.416 10.459 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.454 8.309 10.931 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.933 6.651 11.308 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.931 8.398 11.168 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.175 6.719 13.362 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.843 7.849 13.502 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.897 7.486 14.421 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.485 9.150 14.349 1.00 0.00 H new ATOM 468 N TRP A 31 -3.356 7.129 8.319 1.00 0.00 N ATOM 469 CA TRP A 31 -3.147 7.191 6.877 1.00 0.00 C ATOM 470 C TRP A 31 -2.787 8.606 6.439 1.00 0.00 C ATOM 471 O TRP A 31 -1.922 8.801 5.584 1.00 0.00 O ATOM 472 CB TRP A 31 -4.400 6.718 6.138 1.00 0.00 C ATOM 473 CG TRP A 31 -4.847 5.347 6.545 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.954 5.030 7.280 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.197 4.108 6.240 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.030 3.669 7.451 1.00 0.00 N ATOM 477 CE2 TRP A 31 -4.965 3.081 6.822 1.00 0.00 C ATOM 478 CE3 TRP A 31 -3.042 3.767 5.532 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.613 1.738 6.716 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.694 2.433 5.428 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.478 1.432 6.017 1.00 0.00 C ATOM 0 H TRP A 31 -4.234 6.693 8.600 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.316 6.531 6.627 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.209 7.425 6.320 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.205 6.726 5.066 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.665 5.744 7.669 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.761 3.176 7.964 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.432 4.532 5.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.215 0.965 7.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.803 2.158 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.180 0.399 5.917 1.00 0.00 H new ATOM 492 N ARG A 32 -3.454 9.592 7.030 1.00 0.00 N ATOM 493 CA ARG A 32 -3.205 10.990 6.700 1.00 0.00 C ATOM 494 C ARG A 32 -1.747 11.358 6.961 1.00 0.00 C ATOM 495 O ARG A 32 -1.233 12.332 6.410 1.00 0.00 O ATOM 496 CB ARG A 32 -4.126 11.901 7.513 1.00 0.00 C ATOM 497 CG ARG A 32 -4.461 13.209 6.815 1.00 0.00 C ATOM 498 CD ARG A 32 -3.451 14.294 7.153 1.00 0.00 C ATOM 499 NE ARG A 32 -3.983 15.632 6.907 1.00 0.00 N ATOM 500 CZ ARG A 32 -3.540 16.723 7.521 1.00 0.00 C ATOM 501 NH1 ARG A 32 -2.562 16.636 8.413 1.00 0.00 N ATOM 502 NH2 ARG A 32 -4.075 17.906 7.244 1.00 0.00 N ATOM 0 H ARG A 32 -4.172 9.448 7.740 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.413 11.130 5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.051 11.367 7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.653 12.121 8.470 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.482 13.052 5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.459 13.535 7.109 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.161 14.206 8.200 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.549 14.148 6.559 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.736 15.734 6.226 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.148 15.729 8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.224 17.476 8.883 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.827 17.978 6.559 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.734 18.743 7.716 1.00 0.00 H new ATOM 516 N THR A 33 -1.086 10.574 7.807 1.00 0.00 N ATOM 517 CA THR A 33 0.311 10.818 8.143 1.00 0.00 C ATOM 518 C THR A 33 1.238 9.948 7.303 1.00 0.00 C ATOM 519 O THR A 33 2.317 10.384 6.900 1.00 0.00 O ATOM 520 CB THR A 33 0.584 10.550 9.635 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.239 11.398 10.444 1.00 0.00 O ATOM 522 CG2 THR A 33 2.049 10.790 9.968 1.00 0.00 C ATOM 0 H THR A 33 -1.496 9.764 8.272 1.00 0.00 H new ATOM 0 HA THR A 33 0.510 11.868 7.928 1.00 0.00 H new ATOM 0 HB THR A 33 0.346 9.507 9.844 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.061 11.220 11.391 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.218 10.595 11.027 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.672 10.123 9.372 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.308 11.825 9.744 1.00 0.00 H new ATOM 530 N ILE A 34 0.812 8.716 7.043 1.00 0.00 N ATOM 531 CA ILE A 34 1.605 7.786 6.250 1.00 0.00 C ATOM 532 C ILE A 34 1.691 8.238 4.796 1.00 0.00 C ATOM 533 O ILE A 34 2.679 7.975 4.111 1.00 0.00 O ATOM 534 CB ILE A 34 1.019 6.362 6.299 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.029 5.833 7.735 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.802 5.435 5.382 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.267 4.538 7.907 1.00 0.00 C ATOM 0 H ILE A 34 -0.078 8.339 7.370 1.00 0.00 H new ATOM 0 HA ILE A 34 2.605 7.774 6.684 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.013 6.397 5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.061 5.682 8.051 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.601 6.588 8.395 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.376 4.433 5.428 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.749 5.806 4.358 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.843 5.401 5.702 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.317 4.222 8.949 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.774 4.688 7.622 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.709 3.769 7.274 1.00 0.00 H new ATOM 549 N ALA A 35 0.650 8.921 4.332 1.00 0.00 N ATOM 550 CA ALA A 35 0.609 9.414 2.961 1.00 0.00 C ATOM 551 C ALA A 35 1.857 10.226 2.632 1.00 0.00 C ATOM 552 O ALA A 35 2.613 9.905 1.715 1.00 0.00 O ATOM 553 CB ALA A 35 -0.642 10.251 2.738 1.00 0.00 C ATOM 0 H ALA A 35 -0.177 9.146 4.886 1.00 0.00 H new ATOM 0 HA ALA A 35 0.581 8.554 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.659 10.613 1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.526 9.641 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.638 11.100 3.421 1.00 0.00 H new ATOM 559 N PRO A 36 2.080 11.305 3.396 1.00 0.00 N ATOM 560 CA PRO A 36 3.236 12.186 3.205 1.00 0.00 C ATOM 561 C PRO A 36 4.548 11.515 3.598 1.00 0.00 C ATOM 562 O PRO A 36 5.629 12.034 3.317 1.00 0.00 O ATOM 563 CB PRO A 36 2.940 13.367 4.133 1.00 0.00 C ATOM 564 CG PRO A 36 2.047 12.807 5.185 1.00 0.00 C ATOM 565 CD PRO A 36 1.221 11.749 4.507 1.00 0.00 C ATOM 0 HA PRO A 36 3.364 12.469 2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.856 13.770 4.565 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.455 14.182 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.627 12.383 6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.412 13.583 5.612 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.984 10.929 5.184 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.273 12.149 4.147 1.00 0.00 H new ATOM 573 N ILE A 37 4.445 10.361 4.248 1.00 0.00 N ATOM 574 CA ILE A 37 5.624 9.619 4.677 1.00 0.00 C ATOM 575 C ILE A 37 6.059 8.616 3.615 1.00 0.00 C ATOM 576 O ILE A 37 7.191 8.132 3.631 1.00 0.00 O ATOM 577 CB ILE A 37 5.368 8.872 6.000 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.195 9.868 7.148 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.508 7.909 6.293 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.673 9.238 8.421 1.00 0.00 C ATOM 0 H ILE A 37 3.558 9.920 4.489 1.00 0.00 H new ATOM 0 HA ILE A 37 6.419 10.349 4.830 1.00 0.00 H new ATOM 0 HB ILE A 37 4.448 8.296 5.903 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.154 10.343 7.354 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.510 10.656 6.835 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.313 7.389 7.231 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.587 7.182 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.442 8.465 6.374 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.575 10.003 9.192 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.699 8.787 8.231 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.369 8.470 8.758 1.00 0.00 H new ATOM 592 N ILE A 38 5.153 8.308 2.693 1.00 0.00 N ATOM 593 CA ILE A 38 5.445 7.364 1.621 1.00 0.00 C ATOM 594 C ILE A 38 5.511 8.069 0.271 1.00 0.00 C ATOM 595 O ILE A 38 6.336 7.731 -0.578 1.00 0.00 O ATOM 596 CB ILE A 38 4.388 6.246 1.553 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.477 5.354 2.792 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.569 5.423 0.286 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.653 4.089 2.687 1.00 0.00 C ATOM 0 H ILE A 38 4.211 8.698 2.667 1.00 0.00 H new ATOM 0 HA ILE A 38 6.416 6.922 1.845 1.00 0.00 H new ATOM 0 HB ILE A 38 3.398 6.702 1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.520 5.086 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.148 5.921 3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.815 4.637 0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.460 6.068 -0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.562 4.974 0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.764 3.506 3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.604 4.349 2.548 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.997 3.500 1.837 1.00 0.00 H new ATOM 611 N GLY A 39 4.638 9.053 0.079 1.00 0.00 N ATOM 612 CA GLY A 39 4.615 9.792 -1.170 1.00 0.00 C ATOM 613 C GLY A 39 3.236 9.826 -1.798 1.00 0.00 C ATOM 614 O GLY A 39 2.891 10.775 -2.502 1.00 0.00 O ATOM 0 H GLY A 39 3.946 9.352 0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.955 10.812 -0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.318 9.340 -1.869 1.00 0.00 H new ATOM 618 N ARG A 40 2.447 8.787 -1.546 1.00 0.00 N ATOM 619 CA ARG A 40 1.100 8.700 -2.095 1.00 0.00 C ATOM 620 C ARG A 40 0.087 9.346 -1.155 1.00 0.00 C ATOM 621 O ARG A 40 0.434 9.788 -0.059 1.00 0.00 O ATOM 622 CB ARG A 40 0.721 7.238 -2.344 1.00 0.00 C ATOM 623 CG ARG A 40 1.108 6.735 -3.725 1.00 0.00 C ATOM 624 CD ARG A 40 2.603 6.479 -3.825 1.00 0.00 C ATOM 625 NE ARG A 40 3.095 6.633 -5.191 1.00 0.00 N ATOM 626 CZ ARG A 40 4.359 6.909 -5.491 1.00 0.00 C ATOM 627 NH1 ARG A 40 5.255 7.061 -4.525 1.00 0.00 N ATOM 628 NH2 ARG A 40 4.730 7.034 -6.759 1.00 0.00 N ATOM 0 H ARG A 40 2.718 7.994 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 40 1.085 9.239 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.202 6.614 -1.591 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.355 7.123 -2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.565 5.816 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.812 7.467 -4.476 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.133 7.169 -3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.822 5.471 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 40 2.431 6.522 -5.957 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.974 6.966 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.225 7.273 -4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.044 6.918 -7.505 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.701 7.246 -6.988 1.00 0.00 H new ATOM 642 N THR A 41 -1.168 9.398 -1.590 1.00 0.00 N ATOM 643 CA THR A 41 -2.231 9.992 -0.789 1.00 0.00 C ATOM 644 C THR A 41 -2.785 8.991 0.219 1.00 0.00 C ATOM 645 O THR A 41 -2.636 7.781 0.051 1.00 0.00 O ATOM 646 CB THR A 41 -3.384 10.502 -1.675 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.938 9.419 -2.429 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.899 11.590 -2.621 1.00 0.00 C ATOM 0 H THR A 41 -1.473 9.036 -2.493 1.00 0.00 H new ATOM 0 HA THR A 41 -1.791 10.835 -0.256 1.00 0.00 H new ATOM 0 HB THR A 41 -4.152 10.923 -1.027 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.671 9.751 -2.988 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.730 11.934 -3.236 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.505 12.426 -2.043 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.114 11.191 -3.263 1.00 0.00 H new ATOM 656 N ALA A 42 -3.424 9.504 1.265 1.00 0.00 N ATOM 657 CA ALA A 42 -4.002 8.654 2.299 1.00 0.00 C ATOM 658 C ALA A 42 -4.896 7.579 1.689 1.00 0.00 C ATOM 659 O ALA A 42 -4.897 6.433 2.136 1.00 0.00 O ATOM 660 CB ALA A 42 -4.786 9.494 3.295 1.00 0.00 C ATOM 0 H ALA A 42 -3.555 10.504 1.419 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.187 8.156 2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.212 8.846 4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.120 10.220 3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.588 10.019 2.776 1.00 0.00 H new ATOM 666 N ALA A 43 -5.657 7.959 0.668 1.00 0.00 N ATOM 667 CA ALA A 43 -6.555 7.027 -0.003 1.00 0.00 C ATOM 668 C ALA A 43 -5.775 6.020 -0.841 1.00 0.00 C ATOM 669 O ALA A 43 -6.104 4.834 -0.867 1.00 0.00 O ATOM 670 CB ALA A 43 -7.548 7.785 -0.873 1.00 0.00 C ATOM 0 H ALA A 43 -5.670 8.905 0.288 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.104 6.476 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.212 7.077 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.136 8.460 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.008 8.362 -1.624 1.00 0.00 H new ATOM 676 N GLN A 44 -4.742 6.501 -1.525 1.00 0.00 N ATOM 677 CA GLN A 44 -3.917 5.641 -2.366 1.00 0.00 C ATOM 678 C GLN A 44 -3.191 4.595 -1.527 1.00 0.00 C ATOM 679 O GLN A 44 -3.201 3.407 -1.853 1.00 0.00 O ATOM 680 CB GLN A 44 -2.903 6.478 -3.148 1.00 0.00 C ATOM 681 CG GLN A 44 -3.450 7.033 -4.453 1.00 0.00 C ATOM 682 CD GLN A 44 -2.555 8.098 -5.056 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.409 7.829 -5.419 1.00 0.00 O ATOM 684 NE2 GLN A 44 -3.073 9.315 -5.165 1.00 0.00 N ATOM 0 H GLN A 44 -4.456 7.480 -1.514 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.572 5.126 -3.069 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.568 7.306 -2.523 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.027 5.866 -3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.571 6.219 -5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.440 7.453 -4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.027 9.493 -4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.517 10.072 -5.562 1.00 0.00 H new ATOM 693 N CYS A 45 -2.561 5.043 -0.447 1.00 0.00 N ATOM 694 CA CYS A 45 -1.828 4.145 0.439 1.00 0.00 C ATOM 695 C CYS A 45 -2.752 3.078 1.017 1.00 0.00 C ATOM 696 O CYS A 45 -2.443 1.886 0.980 1.00 0.00 O ATOM 697 CB CYS A 45 -1.171 4.936 1.571 1.00 0.00 C ATOM 698 SG CYS A 45 -0.004 6.198 1.009 1.00 0.00 S ATOM 0 H CYS A 45 -2.543 6.023 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.053 3.650 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.950 5.415 2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.649 4.242 2.230 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.658 7.184 0.470 1.00 0.00 H new ATOM 704 N LEU A 46 -3.887 3.513 1.553 1.00 0.00 N ATOM 705 CA LEU A 46 -4.857 2.596 2.142 1.00 0.00 C ATOM 706 C LEU A 46 -5.414 1.643 1.089 1.00 0.00 C ATOM 707 O LEU A 46 -5.565 0.448 1.338 1.00 0.00 O ATOM 708 CB LEU A 46 -5.998 3.378 2.793 1.00 0.00 C ATOM 709 CG LEU A 46 -7.260 2.578 3.120 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.967 1.530 4.183 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.377 3.506 3.576 1.00 0.00 C ATOM 0 H LEU A 46 -4.158 4.495 1.592 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.347 2.008 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.626 3.824 3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.274 4.198 2.130 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.587 2.066 2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.876 0.971 4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.200 0.847 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.615 2.021 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.267 2.919 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.060 4.046 4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.605 4.218 2.783 1.00 0.00 H new ATOM 723 N GLU A 47 -5.715 2.182 -0.089 1.00 0.00 N ATOM 724 CA GLU A 47 -6.254 1.378 -1.180 1.00 0.00 C ATOM 725 C GLU A 47 -5.272 0.283 -1.585 1.00 0.00 C ATOM 726 O GLU A 47 -5.612 -0.900 -1.592 1.00 0.00 O ATOM 727 CB GLU A 47 -6.574 2.264 -2.386 1.00 0.00 C ATOM 728 CG GLU A 47 -7.556 1.635 -3.359 1.00 0.00 C ATOM 729 CD GLU A 47 -8.328 2.668 -4.158 1.00 0.00 C ATOM 730 OE1 GLU A 47 -7.687 3.470 -4.868 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.574 2.674 -4.071 1.00 0.00 O ATOM 0 H GLU A 47 -5.595 3.170 -0.312 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.173 0.907 -0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.982 3.211 -2.033 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.648 2.493 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.015 0.981 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.258 1.009 -2.808 1.00 0.00 H new ATOM 738 N HIS A 48 -4.051 0.686 -1.924 1.00 0.00 N ATOM 739 CA HIS A 48 -3.019 -0.260 -2.331 1.00 0.00 C ATOM 740 C HIS A 48 -2.729 -1.261 -1.216 1.00 0.00 C ATOM 741 O HIS A 48 -2.726 -2.472 -1.442 1.00 0.00 O ATOM 742 CB HIS A 48 -1.737 0.483 -2.710 1.00 0.00 C ATOM 743 CG HIS A 48 -0.712 -0.389 -3.367 1.00 0.00 C ATOM 744 ND1 HIS A 48 -0.925 -1.023 -4.573 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.540 -0.728 -2.981 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.152 -1.717 -4.898 1.00 0.00 C ATOM 747 NE2 HIS A 48 1.055 -1.554 -3.949 1.00 0.00 N ATOM 0 H HIS A 48 -3.753 1.661 -1.925 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.385 -0.806 -3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -1.988 1.304 -3.381 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.304 0.926 -1.813 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -1.779 -0.965 -5.127 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.041 -0.408 -2.079 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.273 -2.316 -5.789 1.00 0.00 H new ATOM 756 N TYR A 49 -2.487 -0.748 -0.015 1.00 0.00 N ATOM 757 CA TYR A 49 -2.193 -1.597 1.133 1.00 0.00 C ATOM 758 C TYR A 49 -3.201 -2.738 1.239 1.00 0.00 C ATOM 759 O TYR A 49 -2.861 -3.901 1.025 1.00 0.00 O ATOM 760 CB TYR A 49 -2.205 -0.771 2.420 1.00 0.00 C ATOM 761 CG TYR A 49 -2.127 -1.608 3.677 1.00 0.00 C ATOM 762 CD1 TYR A 49 -1.043 -2.444 3.913 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.139 -1.564 4.628 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.968 -3.211 5.060 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.072 -2.326 5.778 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.985 -3.148 5.990 1.00 0.00 C ATOM 767 OH TYR A 49 -1.915 -3.910 7.133 1.00 0.00 O ATOM 0 H TYR A 49 -2.489 0.251 0.189 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.200 -2.025 0.992 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.366 -0.076 2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.115 -0.171 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.245 -2.495 3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.993 -0.923 4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.118 -3.856 5.227 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.867 -2.278 6.508 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.710 -3.748 7.683 1.00 0.00 H new ATOM 777 N GLU A 50 -4.442 -2.395 1.569 1.00 0.00 N ATOM 778 CA GLU A 50 -5.499 -3.390 1.704 1.00 0.00 C ATOM 779 C GLU A 50 -5.412 -4.430 0.591 1.00 0.00 C ATOM 780 O GLU A 50 -5.535 -5.630 0.836 1.00 0.00 O ATOM 781 CB GLU A 50 -6.872 -2.714 1.679 1.00 0.00 C ATOM 782 CG GLU A 50 -7.139 -1.833 2.887 1.00 0.00 C ATOM 783 CD GLU A 50 -8.611 -1.761 3.243 1.00 0.00 C ATOM 784 OE1 GLU A 50 -9.323 -2.763 3.029 1.00 0.00 O ATOM 785 OE2 GLU A 50 -9.050 -0.701 3.737 1.00 0.00 O ATOM 0 H GLU A 50 -4.740 -1.436 1.748 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.368 -3.895 2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.954 -2.111 0.775 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.644 -3.481 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.581 -2.216 3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.768 -0.828 2.688 1.00 0.00 H new ATOM 792 N PHE A 51 -5.199 -3.961 -0.634 1.00 0.00 N ATOM 793 CA PHE A 51 -5.096 -4.849 -1.786 1.00 0.00 C ATOM 794 C PHE A 51 -3.939 -5.830 -1.615 1.00 0.00 C ATOM 795 O PHE A 51 -4.029 -6.990 -2.020 1.00 0.00 O ATOM 796 CB PHE A 51 -4.906 -4.037 -3.068 1.00 0.00 C ATOM 797 CG PHE A 51 -4.518 -4.872 -4.255 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.485 -5.492 -5.029 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.185 -5.036 -4.596 1.00 0.00 C ATOM 800 CE1 PHE A 51 -5.131 -6.261 -6.122 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.825 -5.803 -5.688 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.799 -6.417 -6.451 1.00 0.00 C ATOM 0 H PHE A 51 -5.094 -2.971 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.023 -5.417 -1.859 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.832 -3.507 -3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.139 -3.281 -2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.528 -5.373 -4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.419 -4.559 -4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.895 -6.739 -6.717 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.783 -5.922 -5.945 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.519 -7.018 -7.304 1.00 0.00 H new ATOM 812 N LEU A 52 -2.853 -5.355 -1.015 1.00 0.00 N ATOM 813 CA LEU A 52 -1.677 -6.188 -0.791 1.00 0.00 C ATOM 814 C LEU A 52 -2.015 -7.378 0.102 1.00 0.00 C ATOM 815 O LEU A 52 -1.599 -8.506 -0.165 1.00 0.00 O ATOM 816 CB LEU A 52 -0.556 -5.363 -0.157 1.00 0.00 C ATOM 817 CG LEU A 52 -0.003 -4.218 -1.007 1.00 0.00 C ATOM 818 CD1 LEU A 52 0.795 -3.252 -0.146 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.856 -4.761 -2.139 1.00 0.00 C ATOM 0 H LEU A 52 -2.763 -4.398 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.340 -6.565 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.924 -4.948 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.266 -6.034 0.092 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.842 -3.676 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.181 -2.444 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.150 -2.838 0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.627 -3.781 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.241 -3.932 -2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.689 -5.328 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.254 -5.413 -2.772 1.00 0.00 H new ATOM 831 N LEU A 53 -2.773 -7.119 1.162 1.00 0.00 N ATOM 832 CA LEU A 53 -3.169 -8.169 2.094 1.00 0.00 C ATOM 833 C LEU A 53 -3.855 -9.318 1.361 1.00 0.00 C ATOM 834 O LEU A 53 -3.472 -10.478 1.509 1.00 0.00 O ATOM 835 CB LEU A 53 -4.103 -7.602 3.164 1.00 0.00 C ATOM 836 CG LEU A 53 -3.452 -6.706 4.218 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.426 -7.489 5.023 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.806 -5.495 3.562 1.00 0.00 C ATOM 0 H LEU A 53 -3.126 -6.191 1.397 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.269 -8.554 2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.888 -7.032 2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.587 -8.435 3.673 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.227 -6.355 4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.973 -6.836 5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.916 -8.324 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.653 -7.869 4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.348 -4.868 4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.042 -5.826 2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.565 -4.921 3.030 1.00 0.00 H new ATOM 850 N ASP A 54 -4.868 -8.986 0.568 1.00 0.00 N ATOM 851 CA ASP A 54 -5.605 -9.989 -0.191 1.00 0.00 C ATOM 852 C ASP A 54 -4.733 -10.588 -1.290 1.00 0.00 C ATOM 853 O ASP A 54 -4.743 -11.799 -1.515 1.00 0.00 O ATOM 854 CB ASP A 54 -6.865 -9.373 -0.802 1.00 0.00 C ATOM 855 CG ASP A 54 -7.929 -10.410 -1.103 1.00 0.00 C ATOM 856 OD1 ASP A 54 -7.709 -11.241 -2.009 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.982 -10.391 -0.432 1.00 0.00 O ATOM 0 H ASP A 54 -5.197 -8.030 0.434 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.895 -10.786 0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.271 -8.629 -0.117 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.601 -8.850 -1.721 1.00 0.00 H new ATOM 862 N LYS A 55 -3.979 -9.733 -1.972 1.00 0.00 N ATOM 863 CA LYS A 55 -3.100 -10.176 -3.048 1.00 0.00 C ATOM 864 C LYS A 55 -2.153 -11.268 -2.561 1.00 0.00 C ATOM 865 O LYS A 55 -1.932 -12.264 -3.250 1.00 0.00 O ATOM 866 CB LYS A 55 -2.296 -8.996 -3.596 1.00 0.00 C ATOM 867 CG LYS A 55 -1.225 -9.401 -4.595 1.00 0.00 C ATOM 868 CD LYS A 55 -0.570 -8.187 -5.233 1.00 0.00 C ATOM 869 CE LYS A 55 0.875 -8.469 -5.613 1.00 0.00 C ATOM 870 NZ LYS A 55 1.810 -8.179 -4.490 1.00 0.00 N ATOM 0 H LYS A 55 -3.959 -8.728 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.720 -10.586 -3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.978 -8.292 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.826 -8.470 -2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.467 -10.003 -4.093 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.667 -10.027 -5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.130 -7.894 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.608 -7.346 -4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.976 -9.513 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.148 -7.865 -6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.785 -8.384 -4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.733 -7.177 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.566 -8.774 -3.673 1.00 0.00 H new ATOM 884 N ALA A 56 -1.597 -11.075 -1.369 1.00 0.00 N ATOM 885 CA ALA A 56 -0.676 -12.045 -0.789 1.00 0.00 C ATOM 886 C ALA A 56 -1.336 -13.413 -0.651 1.00 0.00 C ATOM 887 O ALA A 56 -0.719 -14.440 -0.931 1.00 0.00 O ATOM 888 CB ALA A 56 -0.179 -11.557 0.564 1.00 0.00 C ATOM 0 H ALA A 56 -1.768 -10.256 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 56 0.176 -12.148 -1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.508 -12.291 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.338 -10.605 0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.026 -11.425 1.237 1.00 0.00 H new