USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 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= -2.83! USER MOD Set 1.2: A 44 GLN : amide:sc= -1.8! C(o=-4.6!,f=-8.2!) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.75) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 142:sc= -0.0815 (180deg=-0.798) USER MOD Single : A 22 HIS : no HD1:sc= -7.47! C(o=-7.5!,f=-6.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 72:sc= -0.216 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.2) 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 9.356 -1.133 -3.577 1.00 0.00 N ATOM 199 CA GLU A 15 9.879 -0.427 -2.413 1.00 0.00 C ATOM 200 C GLU A 15 8.750 0.227 -1.621 1.00 0.00 C ATOM 201 O GLU A 15 8.682 0.099 -0.399 1.00 0.00 O ATOM 202 CB GLU A 15 10.894 0.633 -2.846 1.00 0.00 C ATOM 203 CG GLU A 15 10.908 1.862 -1.953 1.00 0.00 C ATOM 204 CD GLU A 15 12.201 2.647 -2.061 1.00 0.00 C ATOM 205 OE1 GLU A 15 13.162 2.308 -1.339 1.00 0.00 O ATOM 206 OE2 GLU A 15 12.251 3.600 -2.866 1.00 0.00 O ATOM 0 HA GLU A 15 10.376 -1.155 -1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 15 11.889 0.189 -2.854 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.673 0.939 -3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.072 2.509 -2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.759 1.556 -0.918 1.00 0.00 H new ATOM 213 N GLU A 16 7.868 0.927 -2.327 1.00 0.00 N ATOM 214 CA GLU A 16 6.743 1.602 -1.689 1.00 0.00 C ATOM 215 C GLU A 16 5.912 0.618 -0.870 1.00 0.00 C ATOM 216 O GLU A 16 5.330 0.983 0.151 1.00 0.00 O ATOM 217 CB GLU A 16 5.862 2.278 -2.742 1.00 0.00 C ATOM 218 CG GLU A 16 6.534 3.452 -3.434 1.00 0.00 C ATOM 219 CD GLU A 16 7.308 4.332 -2.472 1.00 0.00 C ATOM 220 OE1 GLU A 16 8.407 3.921 -2.045 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.814 5.431 -2.146 1.00 0.00 O ATOM 0 H GLU A 16 7.910 1.042 -3.340 1.00 0.00 H new ATOM 0 HA GLU A 16 7.141 2.362 -1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.575 1.541 -3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.944 2.624 -2.268 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.211 3.077 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.778 4.052 -3.941 1.00 0.00 H new ATOM 228 N GLU A 17 5.862 -0.629 -1.327 1.00 0.00 N ATOM 229 CA GLU A 17 5.101 -1.664 -0.637 1.00 0.00 C ATOM 230 C GLU A 17 5.745 -2.012 0.702 1.00 0.00 C ATOM 231 O GLU A 17 5.171 -1.763 1.761 1.00 0.00 O ATOM 232 CB GLU A 17 4.999 -2.919 -1.507 1.00 0.00 C ATOM 233 CG GLU A 17 4.305 -2.681 -2.838 1.00 0.00 C ATOM 234 CD GLU A 17 4.228 -3.935 -3.688 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.294 -4.440 -4.097 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.102 -4.411 -3.943 1.00 0.00 O ATOM 0 H GLU A 17 6.339 -0.947 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 17 4.099 -1.278 -0.449 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.001 -3.305 -1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.458 -3.689 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.297 -2.307 -2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.838 -1.906 -3.388 1.00 0.00 H new ATOM 243 N GLU A 18 6.941 -2.590 0.644 1.00 0.00 N ATOM 244 CA GLU A 18 7.662 -2.973 1.852 1.00 0.00 C ATOM 245 C GLU A 18 7.427 -1.961 2.970 1.00 0.00 C ATOM 246 O GLU A 18 6.980 -2.316 4.061 1.00 0.00 O ATOM 247 CB GLU A 18 9.160 -3.091 1.563 1.00 0.00 C ATOM 248 CG GLU A 18 9.533 -4.343 0.786 1.00 0.00 C ATOM 249 CD GLU A 18 9.650 -5.567 1.672 1.00 0.00 C ATOM 250 OE1 GLU A 18 8.791 -5.738 2.563 1.00 0.00 O ATOM 251 OE2 GLU A 18 10.600 -6.353 1.477 1.00 0.00 O ATOM 0 H GLU A 18 7.430 -2.803 -0.225 1.00 0.00 H new ATOM 0 HA GLU A 18 7.284 -3.942 2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.483 -2.215 1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.705 -3.083 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.782 -4.526 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.481 -4.179 0.273 1.00 0.00 H new ATOM 258 N LYS A 19 7.734 -0.699 2.691 1.00 0.00 N ATOM 259 CA LYS A 19 7.557 0.367 3.671 1.00 0.00 C ATOM 260 C LYS A 19 6.086 0.525 4.043 1.00 0.00 C ATOM 261 O LYS A 19 5.753 0.807 5.194 1.00 0.00 O ATOM 262 CB LYS A 19 8.100 1.688 3.122 1.00 0.00 C ATOM 263 CG LYS A 19 7.062 2.510 2.379 1.00 0.00 C ATOM 264 CD LYS A 19 7.708 3.431 1.357 1.00 0.00 C ATOM 265 CE LYS A 19 8.423 4.594 2.027 1.00 0.00 C ATOM 266 NZ LYS A 19 9.819 4.241 2.407 1.00 0.00 N ATOM 0 H LYS A 19 8.107 -0.389 1.794 1.00 0.00 H new ATOM 0 HA LYS A 19 8.114 0.098 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.497 2.279 3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.933 1.478 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.360 1.844 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.487 3.102 3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.418 2.865 0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.946 3.814 0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.436 5.450 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.870 4.897 2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.440 5.059 2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.849 3.978 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.144 3.440 1.829 1.00 0.00 H new ATOM 280 N LEU A 20 5.209 0.340 3.062 1.00 0.00 N ATOM 281 CA LEU A 20 3.773 0.460 3.286 1.00 0.00 C ATOM 282 C LEU A 20 3.307 -0.511 4.365 1.00 0.00 C ATOM 283 O LEU A 20 2.670 -0.113 5.341 1.00 0.00 O ATOM 284 CB LEU A 20 3.010 0.200 1.986 1.00 0.00 C ATOM 285 CG LEU A 20 1.497 0.413 2.042 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.173 1.842 2.447 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.862 0.081 0.699 1.00 0.00 C ATOM 0 H LEU A 20 5.468 0.106 2.103 1.00 0.00 H new ATOM 0 HA LEU A 20 3.567 1.476 3.624 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.420 0.849 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.201 -0.827 1.675 1.00 0.00 H new ATOM 0 HG LEU A 20 1.083 -0.259 2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.092 1.974 2.481 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.595 2.046 3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.600 2.532 1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.215 0.238 0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.282 0.727 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.064 -0.961 0.449 1.00 0.00 H new ATOM 299 N LEU A 21 3.630 -1.787 4.185 1.00 0.00 N ATOM 300 CA LEU A 21 3.247 -2.817 5.145 1.00 0.00 C ATOM 301 C LEU A 21 3.704 -2.447 6.552 1.00 0.00 C ATOM 302 O LEU A 21 2.990 -2.675 7.529 1.00 0.00 O ATOM 303 CB LEU A 21 3.843 -4.166 4.741 1.00 0.00 C ATOM 304 CG LEU A 21 3.239 -4.822 3.499 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.101 -5.753 3.887 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.754 -3.763 2.519 1.00 0.00 C ATOM 0 H LEU A 21 4.156 -2.133 3.383 1.00 0.00 H new ATOM 0 HA LEU A 21 2.160 -2.893 5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.912 -4.033 4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.735 -4.854 5.580 1.00 0.00 H new ATOM 0 HG LEU A 21 4.014 -5.413 3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.683 -6.211 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.478 -6.532 4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.325 -5.185 4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.327 -4.248 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.994 -3.145 2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.593 -3.137 2.216 1.00 0.00 H new ATOM 318 N HIS A 22 4.899 -1.872 6.648 1.00 0.00 N ATOM 319 CA HIS A 22 5.451 -1.467 7.937 1.00 0.00 C ATOM 320 C HIS A 22 4.636 -0.329 8.543 1.00 0.00 C ATOM 321 O HIS A 22 4.061 -0.470 9.623 1.00 0.00 O ATOM 322 CB HIS A 22 6.910 -1.038 7.778 1.00 0.00 C ATOM 323 CG HIS A 22 7.610 -0.801 9.081 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.117 -1.820 9.859 1.00 0.00 N ATOM 325 CD2 HIS A 22 7.887 0.348 9.740 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.674 -1.309 10.942 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.549 0.005 10.894 1.00 0.00 N ATOM 0 H HIS A 22 5.503 -1.676 5.850 1.00 0.00 H new ATOM 0 HA HIS A 22 5.403 -2.323 8.611 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.447 -1.805 7.221 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.949 -0.126 7.183 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.635 1.348 9.419 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.151 -1.870 11.732 1.00 0.00 H new ATOM 0 HE2 HIS A 22 8.889 0.659 11.599 1.00 0.00 H new ATOM 336 N LEU A 23 4.593 0.799 7.843 1.00 0.00 N ATOM 337 CA LEU A 23 3.849 1.963 8.313 1.00 0.00 C ATOM 338 C LEU A 23 2.404 1.593 8.633 1.00 0.00 C ATOM 339 O LEU A 23 1.954 1.738 9.769 1.00 0.00 O ATOM 340 CB LEU A 23 3.881 3.073 7.260 1.00 0.00 C ATOM 341 CG LEU A 23 5.086 4.012 7.313 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.440 4.505 5.918 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.807 5.186 8.240 1.00 0.00 C ATOM 0 H LEU A 23 5.064 0.933 6.948 1.00 0.00 H new ATOM 0 HA LEU A 23 4.324 2.322 9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.848 2.611 6.273 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.975 3.670 7.363 1.00 0.00 H new ATOM 0 HG LEU A 23 5.937 3.457 7.708 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.300 5.172 5.975 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.683 3.654 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.591 5.043 5.496 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.676 5.844 8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.942 5.740 7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.603 4.816 9.245 1.00 0.00 H new ATOM 355 N ALA A 24 1.684 1.113 7.625 1.00 0.00 N ATOM 356 CA ALA A 24 0.292 0.718 7.801 1.00 0.00 C ATOM 357 C ALA A 24 0.072 0.074 9.165 1.00 0.00 C ATOM 358 O ALA A 24 -0.867 0.419 9.882 1.00 0.00 O ATOM 359 CB ALA A 24 -0.130 -0.234 6.691 1.00 0.00 C ATOM 0 H ALA A 24 2.041 0.988 6.678 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.324 1.616 7.749 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.172 -0.521 6.834 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.020 0.261 5.726 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.499 -1.124 6.717 1.00 0.00 H new ATOM 365 N LYS A 25 0.944 -0.865 9.519 1.00 0.00 N ATOM 366 CA LYS A 25 0.846 -1.557 10.798 1.00 0.00 C ATOM 367 C LYS A 25 1.116 -0.602 11.956 1.00 0.00 C ATOM 368 O LYS A 25 0.346 -0.540 12.915 1.00 0.00 O ATOM 369 CB LYS A 25 1.833 -2.726 10.845 1.00 0.00 C ATOM 370 CG LYS A 25 1.965 -3.355 12.221 1.00 0.00 C ATOM 371 CD LYS A 25 3.370 -3.882 12.461 1.00 0.00 C ATOM 372 CE LYS A 25 3.780 -4.884 11.393 1.00 0.00 C ATOM 373 NZ LYS A 25 3.381 -6.273 11.753 1.00 0.00 N ATOM 0 H LYS A 25 1.727 -1.164 8.937 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.169 -1.942 10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.514 -3.489 10.135 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.813 -2.377 10.519 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.717 -2.618 12.984 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.248 -4.170 12.320 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.075 -3.051 12.471 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.420 -4.354 13.442 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.322 -4.609 10.443 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.860 -4.842 11.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.678 -6.926 11.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.838 -6.545 12.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.348 -6.320 11.864 1.00 0.00 H new ATOM 387 N LEU A 26 2.213 0.141 11.860 1.00 0.00 N ATOM 388 CA LEU A 26 2.584 1.095 12.900 1.00 0.00 C ATOM 389 C LEU A 26 1.410 2.004 13.249 1.00 0.00 C ATOM 390 O LEU A 26 1.004 2.093 14.407 1.00 0.00 O ATOM 391 CB LEU A 26 3.777 1.937 12.445 1.00 0.00 C ATOM 392 CG LEU A 26 5.102 1.191 12.284 1.00 0.00 C ATOM 393 CD1 LEU A 26 5.948 1.833 11.195 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.861 1.160 13.603 1.00 0.00 C ATOM 0 H LEU A 26 2.861 0.102 11.073 1.00 0.00 H new ATOM 0 HA LEU A 26 2.862 0.533 13.791 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.526 2.401 11.491 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.922 2.744 13.164 1.00 0.00 H new ATOM 0 HG LEU A 26 4.885 0.165 11.989 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.887 1.288 11.095 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.408 1.802 10.249 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.156 2.870 11.460 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.801 0.625 13.469 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.067 2.180 13.928 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.259 0.653 14.357 1.00 0.00 H new ATOM 406 N MET A 27 0.867 2.676 12.238 1.00 0.00 N ATOM 407 CA MET A 27 -0.263 3.575 12.439 1.00 0.00 C ATOM 408 C MET A 27 -1.324 3.363 11.363 1.00 0.00 C ATOM 409 O MET A 27 -1.336 4.030 10.329 1.00 0.00 O ATOM 410 CB MET A 27 0.208 5.031 12.427 1.00 0.00 C ATOM 411 CG MET A 27 1.517 5.252 13.166 1.00 0.00 C ATOM 412 SD MET A 27 2.127 6.941 13.008 1.00 0.00 S ATOM 413 CE MET A 27 2.927 6.864 11.407 1.00 0.00 C ATOM 0 H MET A 27 1.191 2.615 11.273 1.00 0.00 H new ATOM 0 HA MET A 27 -0.705 3.352 13.410 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.324 5.358 11.394 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.563 5.657 12.875 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.378 5.017 14.221 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.268 4.561 12.782 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.355 7.837 11.167 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.719 6.115 11.432 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.194 6.593 10.647 1.00 0.00 H new ATOM 423 N PRO A 28 -2.237 2.412 11.611 1.00 0.00 N ATOM 424 CA PRO A 28 -3.318 2.090 10.675 1.00 0.00 C ATOM 425 C PRO A 28 -4.358 3.202 10.587 1.00 0.00 C ATOM 426 O PRO A 28 -5.006 3.380 9.555 1.00 0.00 O ATOM 427 CB PRO A 28 -3.939 0.824 11.272 1.00 0.00 C ATOM 428 CG PRO A 28 -3.620 0.895 12.726 1.00 0.00 C ATOM 429 CD PRO A 28 -2.283 1.577 12.823 1.00 0.00 C ATOM 0 HA PRO A 28 -2.951 1.962 9.657 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.016 0.794 11.104 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.520 -0.074 10.818 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.384 1.454 13.266 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.583 -0.101 13.167 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.204 2.178 13.729 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.465 0.857 12.846 1.00 0.00 H new ATOM 437 N THR A 29 -4.513 3.950 11.675 1.00 0.00 N ATOM 438 CA THR A 29 -5.474 5.044 11.720 1.00 0.00 C ATOM 439 C THR A 29 -4.782 6.391 11.541 1.00 0.00 C ATOM 440 O THR A 29 -5.265 7.415 12.024 1.00 0.00 O ATOM 441 CB THR A 29 -6.253 5.053 13.049 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.344 5.167 14.149 1.00 0.00 O ATOM 443 CG2 THR A 29 -7.082 3.786 13.198 1.00 0.00 C ATOM 0 H THR A 29 -3.985 3.817 12.537 1.00 0.00 H new ATOM 0 HA THR A 29 -6.173 4.885 10.899 1.00 0.00 H new ATOM 0 HB THR A 29 -6.926 5.910 13.045 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.847 5.174 14.990 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.623 3.814 14.144 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.793 3.718 12.375 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.424 2.917 13.183 1.00 0.00 H new ATOM 451 N GLN A 30 -3.651 6.382 10.843 1.00 0.00 N ATOM 452 CA GLN A 30 -2.894 7.604 10.601 1.00 0.00 C ATOM 453 C GLN A 30 -2.483 7.708 9.136 1.00 0.00 C ATOM 454 O GLN A 30 -1.384 8.164 8.821 1.00 0.00 O ATOM 455 CB GLN A 30 -1.654 7.647 11.495 1.00 0.00 C ATOM 456 CG GLN A 30 -1.976 7.718 12.979 1.00 0.00 C ATOM 457 CD GLN A 30 -2.962 8.821 13.310 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.780 9.972 12.911 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.013 8.476 14.043 1.00 0.00 N ATOM 0 H GLN A 30 -3.239 5.543 10.435 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.535 8.452 10.841 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.049 6.761 11.305 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.049 8.511 11.221 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.384 6.761 13.304 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.055 7.879 13.539 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.124 7.510 14.352 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.710 9.176 14.297 1.00 0.00 H new ATOM 468 N TRP A 31 -3.372 7.282 8.246 1.00 0.00 N ATOM 469 CA TRP A 31 -3.100 7.327 6.813 1.00 0.00 C ATOM 470 C TRP A 31 -2.691 8.731 6.380 1.00 0.00 C ATOM 471 O TRP A 31 -1.865 8.897 5.483 1.00 0.00 O ATOM 472 CB TRP A 31 -4.331 6.876 6.026 1.00 0.00 C ATOM 473 CG TRP A 31 -4.829 5.520 6.426 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.955 5.240 7.146 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.215 4.261 6.132 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.079 3.882 7.317 1.00 0.00 N ATOM 477 CE2 TRP A 31 -5.025 3.259 6.703 1.00 0.00 C ATOM 478 CE3 TRP A 31 -3.062 3.881 5.440 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.715 1.905 6.603 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.757 2.537 5.342 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.580 1.562 5.920 1.00 0.00 C ATOM 0 H TRP A 31 -4.286 6.902 8.490 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.274 6.648 6.604 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.130 7.604 6.166 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.090 6.868 4.963 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.647 5.978 7.525 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.833 3.414 7.819 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.421 4.624 4.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.348 1.152 7.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.868 2.233 4.810 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.314 0.520 5.825 1.00 0.00 H new ATOM 492 N ARG A 32 -3.273 9.737 7.024 1.00 0.00 N ATOM 493 CA ARG A 32 -2.969 11.127 6.705 1.00 0.00 C ATOM 494 C ARG A 32 -1.505 11.443 6.996 1.00 0.00 C ATOM 495 O ARG A 32 -0.954 12.416 6.480 1.00 0.00 O ATOM 496 CB ARG A 32 -3.874 12.066 7.503 1.00 0.00 C ATOM 497 CG ARG A 32 -5.209 12.342 6.832 1.00 0.00 C ATOM 498 CD ARG A 32 -5.904 13.546 7.448 1.00 0.00 C ATOM 499 NE ARG A 32 -5.136 14.775 7.265 1.00 0.00 N ATOM 500 CZ ARG A 32 -5.677 15.988 7.272 1.00 0.00 C ATOM 501 NH1 ARG A 32 -6.983 16.134 7.453 1.00 0.00 N ATOM 502 NH2 ARG A 32 -4.912 17.058 7.099 1.00 0.00 N ATOM 0 H ARG A 32 -3.958 9.616 7.770 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.151 11.278 5.641 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.054 11.633 8.487 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.354 13.011 7.661 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.053 12.516 5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.850 11.465 6.921 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.890 13.664 6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.058 13.370 8.513 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.129 14.697 7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.574 15.314 7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.396 17.067 7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.907 16.950 6.960 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.329 17.989 7.105 1.00 0.00 H new ATOM 516 N THR A 33 -0.879 10.616 7.827 1.00 0.00 N ATOM 517 CA THR A 33 0.519 10.808 8.189 1.00 0.00 C ATOM 518 C THR A 33 1.432 9.928 7.343 1.00 0.00 C ATOM 519 O THR A 33 2.521 10.345 6.950 1.00 0.00 O ATOM 520 CB THR A 33 0.762 10.498 9.678 1.00 0.00 C ATOM 521 OG1 THR A 33 0.016 11.407 10.496 1.00 0.00 O ATOM 522 CG2 THR A 33 2.241 10.599 10.018 1.00 0.00 C ATOM 0 H THR A 33 -1.319 9.806 8.262 1.00 0.00 H new ATOM 0 HA THR A 33 0.753 11.856 8.001 1.00 0.00 H new ATOM 0 HB THR A 33 0.430 9.478 9.873 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.175 11.202 11.441 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.387 10.376 11.075 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.802 9.885 9.415 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.595 11.608 9.808 1.00 0.00 H new ATOM 530 N ILE A 34 0.981 8.709 7.066 1.00 0.00 N ATOM 531 CA ILE A 34 1.757 7.771 6.265 1.00 0.00 C ATOM 532 C ILE A 34 1.776 8.186 4.798 1.00 0.00 C ATOM 533 O ILE A 34 2.691 7.834 4.055 1.00 0.00 O ATOM 534 CB ILE A 34 1.199 6.340 6.375 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.225 5.870 7.831 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.995 5.391 5.492 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.459 4.586 8.065 1.00 0.00 C ATOM 0 H ILE A 34 0.082 8.348 7.385 1.00 0.00 H new ATOM 0 HA ILE A 34 2.774 7.786 6.658 1.00 0.00 H new ATOM 0 HB ILE A 34 0.164 6.342 6.032 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.261 5.727 8.140 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.808 6.653 8.465 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.588 4.384 5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.930 5.718 4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.038 5.390 5.807 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.520 4.313 9.118 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.585 4.730 7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.890 3.790 7.458 1.00 0.00 H new ATOM 549 N ALA A 35 0.759 8.938 4.388 1.00 0.00 N ATOM 550 CA ALA A 35 0.661 9.404 3.011 1.00 0.00 C ATOM 551 C ALA A 35 1.847 10.289 2.645 1.00 0.00 C ATOM 552 O ALA A 35 2.603 10.002 1.716 1.00 0.00 O ATOM 553 CB ALA A 35 -0.645 10.156 2.800 1.00 0.00 C ATOM 0 H ALA A 35 -0.008 9.237 4.990 1.00 0.00 H new ATOM 0 HA ALA A 35 0.676 8.532 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.705 10.498 1.767 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.484 9.494 3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.682 11.015 3.470 1.00 0.00 H new ATOM 559 N PRO A 36 2.017 11.391 3.389 1.00 0.00 N ATOM 560 CA PRO A 36 3.110 12.341 3.161 1.00 0.00 C ATOM 561 C PRO A 36 4.470 11.760 3.536 1.00 0.00 C ATOM 562 O PRO A 36 5.511 12.311 3.177 1.00 0.00 O ATOM 563 CB PRO A 36 2.759 13.514 4.079 1.00 0.00 C ATOM 564 CG PRO A 36 1.924 12.914 5.158 1.00 0.00 C ATOM 565 CD PRO A 36 1.154 11.796 4.512 1.00 0.00 C ATOM 0 HA PRO A 36 3.198 12.616 2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.656 13.981 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.213 14.289 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.546 12.540 5.971 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.250 13.655 5.587 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.984 10.972 5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.175 12.129 4.167 1.00 0.00 H new ATOM 573 N ILE A 37 4.453 10.645 4.258 1.00 0.00 N ATOM 574 CA ILE A 37 5.685 9.989 4.679 1.00 0.00 C ATOM 575 C ILE A 37 6.161 8.988 3.632 1.00 0.00 C ATOM 576 O ILE A 37 7.316 8.562 3.646 1.00 0.00 O ATOM 577 CB ILE A 37 5.504 9.261 6.024 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.302 10.273 7.154 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.704 8.371 6.310 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.761 9.659 8.426 1.00 0.00 C ATOM 0 H ILE A 37 3.600 10.177 4.564 1.00 0.00 H new ATOM 0 HA ILE A 37 6.434 10.772 4.797 1.00 0.00 H new ATOM 0 HB ILE A 37 4.616 8.632 5.963 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.254 10.758 7.371 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.617 11.051 6.816 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.561 7.863 7.264 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.805 7.631 5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.607 8.980 6.355 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.643 10.434 9.183 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.794 9.198 8.225 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.456 8.901 8.788 1.00 0.00 H new ATOM 592 N ILE A 38 5.263 8.619 2.724 1.00 0.00 N ATOM 593 CA ILE A 38 5.593 7.670 1.668 1.00 0.00 C ATOM 594 C ILE A 38 5.630 8.355 0.306 1.00 0.00 C ATOM 595 O ILE A 38 6.472 8.042 -0.535 1.00 0.00 O ATOM 596 CB ILE A 38 4.581 6.509 1.618 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.686 5.658 2.885 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.814 5.657 0.380 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.879 4.381 2.823 1.00 0.00 C ATOM 0 H ILE A 38 4.303 8.962 2.699 1.00 0.00 H new ATOM 0 HA ILE A 38 6.581 7.271 1.899 1.00 0.00 H new ATOM 0 HB ILE A 38 3.575 6.925 1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.733 5.409 3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.352 6.248 3.738 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.092 4.841 0.359 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.694 6.271 -0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.824 5.247 0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.001 3.828 3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.826 4.623 2.679 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.228 3.770 1.990 1.00 0.00 H new ATOM 611 N GLY A 39 4.712 9.294 0.096 1.00 0.00 N ATOM 612 CA GLY A 39 4.659 10.010 -1.165 1.00 0.00 C ATOM 613 C GLY A 39 3.285 9.961 -1.803 1.00 0.00 C ATOM 614 O GLY A 39 2.904 10.867 -2.544 1.00 0.00 O ATOM 0 H GLY A 39 4.005 9.571 0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.943 11.049 -1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.390 9.584 -1.852 1.00 0.00 H new ATOM 618 N ARG A 40 2.539 8.899 -1.515 1.00 0.00 N ATOM 619 CA ARG A 40 1.200 8.733 -2.068 1.00 0.00 C ATOM 620 C ARG A 40 0.156 9.389 -1.169 1.00 0.00 C ATOM 621 O ARG A 40 0.483 9.940 -0.118 1.00 0.00 O ATOM 622 CB ARG A 40 0.878 7.248 -2.244 1.00 0.00 C ATOM 623 CG ARG A 40 1.585 6.607 -3.427 1.00 0.00 C ATOM 624 CD ARG A 40 2.937 6.038 -3.026 1.00 0.00 C ATOM 625 NE ARG A 40 4.009 7.019 -3.173 1.00 0.00 N ATOM 626 CZ ARG A 40 4.595 7.300 -4.331 1.00 0.00 C ATOM 627 NH1 ARG A 40 4.214 6.677 -5.439 1.00 0.00 N ATOM 628 NH2 ARG A 40 5.564 8.205 -4.384 1.00 0.00 N ATOM 0 H ARG A 40 2.839 8.141 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 40 1.173 9.221 -3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.154 6.715 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.199 7.131 -2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.962 5.813 -3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.720 7.347 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.895 5.699 -1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.159 5.164 -3.639 1.00 0.00 H new ATOM 0 HE ARG A 40 4.325 7.516 -2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.470 5.981 -5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.666 6.894 -6.327 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.860 8.686 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.013 8.420 -5.274 1.00 0.00 H new ATOM 642 N THR A 41 -1.104 9.325 -1.590 1.00 0.00 N ATOM 643 CA THR A 41 -2.196 9.913 -0.825 1.00 0.00 C ATOM 644 C THR A 41 -2.783 8.907 0.157 1.00 0.00 C ATOM 645 O THR A 41 -2.750 7.700 -0.082 1.00 0.00 O ATOM 646 CB THR A 41 -3.317 10.426 -1.749 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.774 9.368 -2.599 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.828 11.590 -2.598 1.00 0.00 C ATOM 0 H THR A 41 -1.393 8.872 -2.457 1.00 0.00 H new ATOM 0 HA THR A 41 -1.778 10.754 -0.272 1.00 0.00 H new ATOM 0 HB THR A 41 -4.141 10.772 -1.126 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.487 9.702 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.637 11.935 -3.242 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.508 12.405 -1.949 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.988 11.265 -3.212 1.00 0.00 H new ATOM 656 N ALA A 42 -3.322 9.411 1.263 1.00 0.00 N ATOM 657 CA ALA A 42 -3.919 8.555 2.280 1.00 0.00 C ATOM 658 C ALA A 42 -4.756 7.450 1.645 1.00 0.00 C ATOM 659 O ALA A 42 -4.594 6.273 1.968 1.00 0.00 O ATOM 660 CB ALA A 42 -4.770 9.383 3.233 1.00 0.00 C ATOM 0 H ALA A 42 -3.357 10.408 1.477 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.113 8.086 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.210 8.731 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.146 10.133 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.564 9.879 2.674 1.00 0.00 H new ATOM 666 N ALA A 43 -5.651 7.836 0.742 1.00 0.00 N ATOM 667 CA ALA A 43 -6.512 6.877 0.061 1.00 0.00 C ATOM 668 C ALA A 43 -5.691 5.879 -0.748 1.00 0.00 C ATOM 669 O ALA A 43 -5.963 4.679 -0.731 1.00 0.00 O ATOM 670 CB ALA A 43 -7.502 7.602 -0.839 1.00 0.00 C ATOM 0 H ALA A 43 -5.799 8.806 0.465 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.066 6.322 0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.138 6.873 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.119 8.269 -0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.958 8.183 -1.584 1.00 0.00 H new ATOM 676 N GLN A 44 -4.686 6.384 -1.456 1.00 0.00 N ATOM 677 CA GLN A 44 -3.826 5.536 -2.273 1.00 0.00 C ATOM 678 C GLN A 44 -3.104 4.504 -1.414 1.00 0.00 C ATOM 679 O GLN A 44 -3.028 3.328 -1.771 1.00 0.00 O ATOM 680 CB GLN A 44 -2.807 6.387 -3.033 1.00 0.00 C ATOM 681 CG GLN A 44 -3.389 7.095 -4.246 1.00 0.00 C ATOM 682 CD GLN A 44 -2.555 8.282 -4.685 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.349 8.331 -4.443 1.00 0.00 O ATOM 684 NE2 GLN A 44 -3.195 9.247 -5.336 1.00 0.00 N ATOM 0 H GLN A 44 -4.447 7.375 -1.480 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.455 5.009 -2.990 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.389 7.131 -2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.983 5.751 -3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.469 6.387 -5.071 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.400 7.432 -4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.196 9.165 -5.515 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.686 10.070 -5.657 1.00 0.00 H new ATOM 693 N CYS A 45 -2.575 4.952 -0.280 1.00 0.00 N ATOM 694 CA CYS A 45 -1.857 4.067 0.630 1.00 0.00 C ATOM 695 C CYS A 45 -2.780 2.981 1.173 1.00 0.00 C ATOM 696 O CYS A 45 -2.468 1.791 1.100 1.00 0.00 O ATOM 697 CB CYS A 45 -1.258 4.868 1.787 1.00 0.00 C ATOM 698 SG CYS A 45 0.083 5.978 1.298 1.00 0.00 S ATOM 0 H CYS A 45 -2.630 5.922 0.031 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.051 3.589 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.048 5.454 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.885 4.174 2.541 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.406 6.984 0.636 1.00 0.00 H new ATOM 704 N LEU A 46 -3.917 3.397 1.720 1.00 0.00 N ATOM 705 CA LEU A 46 -4.886 2.459 2.277 1.00 0.00 C ATOM 706 C LEU A 46 -5.417 1.520 1.199 1.00 0.00 C ATOM 707 O LEU A 46 -5.578 0.322 1.431 1.00 0.00 O ATOM 708 CB LEU A 46 -6.045 3.219 2.925 1.00 0.00 C ATOM 709 CG LEU A 46 -7.305 2.401 3.212 1.00 0.00 C ATOM 710 CD1 LEU A 46 -7.011 1.304 4.223 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.424 3.304 3.713 1.00 0.00 C ATOM 0 H LEU A 46 -4.191 4.377 1.790 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.382 1.861 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.693 3.648 3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.316 4.051 2.276 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.630 1.933 2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.919 0.733 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.242 0.641 3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.661 1.751 5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.313 2.705 3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.108 3.800 4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.653 4.053 2.955 1.00 0.00 H new ATOM 723 N GLU A 47 -5.686 2.072 0.020 1.00 0.00 N ATOM 724 CA GLU A 47 -6.198 1.282 -1.094 1.00 0.00 C ATOM 725 C GLU A 47 -5.199 0.202 -1.498 1.00 0.00 C ATOM 726 O GLU A 47 -5.530 -0.984 -1.533 1.00 0.00 O ATOM 727 CB GLU A 47 -6.502 2.185 -2.291 1.00 0.00 C ATOM 728 CG GLU A 47 -7.281 1.490 -3.395 1.00 0.00 C ATOM 729 CD GLU A 47 -8.157 2.445 -4.182 1.00 0.00 C ATOM 730 OE1 GLU A 47 -7.610 3.389 -4.789 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.390 2.249 -4.190 1.00 0.00 O ATOM 0 H GLU A 47 -5.558 3.062 -0.188 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.119 0.798 -0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.068 3.051 -1.948 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.564 2.560 -2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.583 1.000 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.903 0.708 -2.959 1.00 0.00 H new ATOM 738 N HIS A 48 -3.975 0.620 -1.805 1.00 0.00 N ATOM 739 CA HIS A 48 -2.927 -0.311 -2.208 1.00 0.00 C ATOM 740 C HIS A 48 -2.653 -1.330 -1.106 1.00 0.00 C ATOM 741 O HIS A 48 -2.690 -2.538 -1.341 1.00 0.00 O ATOM 742 CB HIS A 48 -1.644 0.448 -2.547 1.00 0.00 C ATOM 743 CG HIS A 48 -0.694 -0.334 -3.401 1.00 0.00 C ATOM 744 ND1 HIS A 48 -1.002 -0.757 -4.677 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.565 -0.768 -3.156 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.025 -1.419 -5.179 1.00 0.00 C ATOM 747 NE2 HIS A 48 0.989 -1.439 -4.276 1.00 0.00 N ATOM 0 H HIS A 48 -3.685 1.598 -1.782 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.270 -0.844 -3.095 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -1.904 1.374 -3.061 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.141 0.728 -1.621 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.130 -0.615 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.069 -1.867 -6.160 1.00 0.00 H new ATOM 0 HE2 HIS A 48 1.901 -1.881 -4.392 1.00 0.00 H new ATOM 756 N TYR A 49 -2.378 -0.835 0.096 1.00 0.00 N ATOM 757 CA TYR A 49 -2.095 -1.702 1.233 1.00 0.00 C ATOM 758 C TYR A 49 -3.092 -2.855 1.301 1.00 0.00 C ATOM 759 O TYR A 49 -2.737 -4.011 1.074 1.00 0.00 O ATOM 760 CB TYR A 49 -2.135 -0.901 2.535 1.00 0.00 C ATOM 761 CG TYR A 49 -2.128 -1.762 3.777 1.00 0.00 C ATOM 762 CD1 TYR A 49 -1.031 -2.557 4.089 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.217 -1.783 4.639 1.00 0.00 C ATOM 764 CE1 TYR A 49 -1.021 -3.347 5.222 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.215 -2.568 5.775 1.00 0.00 C ATOM 766 CZ TYR A 49 -2.114 -3.349 6.063 1.00 0.00 C ATOM 767 OH TYR A 49 -2.108 -4.133 7.193 1.00 0.00 O ATOM 0 H TYR A 49 -2.345 0.162 0.308 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.096 -2.117 1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.277 -0.229 2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.029 -0.277 2.541 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.172 -2.557 3.434 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -4.081 -1.174 4.417 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.161 -3.960 5.448 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -4.070 -2.571 6.435 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.953 -4.017 7.676 1.00 0.00 H new ATOM 777 N GLU A 50 -4.342 -2.529 1.616 1.00 0.00 N ATOM 778 CA GLU A 50 -5.391 -3.537 1.714 1.00 0.00 C ATOM 779 C GLU A 50 -5.316 -4.516 0.547 1.00 0.00 C ATOM 780 O GLU A 50 -5.408 -5.730 0.733 1.00 0.00 O ATOM 781 CB GLU A 50 -6.768 -2.870 1.747 1.00 0.00 C ATOM 782 CG GLU A 50 -7.011 -2.037 2.994 1.00 0.00 C ATOM 783 CD GLU A 50 -8.436 -1.526 3.086 1.00 0.00 C ATOM 784 OE1 GLU A 50 -8.778 -0.587 2.337 1.00 0.00 O ATOM 785 OE2 GLU A 50 -9.208 -2.065 3.906 1.00 0.00 O ATOM 0 H GLU A 50 -4.652 -1.576 1.807 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.241 -4.091 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.875 -2.234 0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.537 -3.640 1.679 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.786 -2.636 3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.324 -1.191 3.000 1.00 0.00 H new ATOM 792 N PHE A 51 -5.150 -3.980 -0.658 1.00 0.00 N ATOM 793 CA PHE A 51 -5.064 -4.806 -1.857 1.00 0.00 C ATOM 794 C PHE A 51 -3.921 -5.811 -1.744 1.00 0.00 C ATOM 795 O PHE A 51 -4.054 -6.967 -2.150 1.00 0.00 O ATOM 796 CB PHE A 51 -4.865 -3.928 -3.094 1.00 0.00 C ATOM 797 CG PHE A 51 -4.371 -4.684 -4.293 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.247 -5.420 -5.074 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.029 -4.659 -4.640 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.796 -6.117 -6.179 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.572 -5.354 -5.744 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.456 -6.085 -6.513 1.00 0.00 C ATOM 0 H PHE A 51 -5.072 -2.978 -0.830 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.000 -5.356 -1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.810 -3.446 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.155 -3.135 -2.857 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.295 -5.450 -4.816 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.333 -4.090 -4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.490 -6.686 -6.780 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.524 -5.325 -6.005 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.100 -6.631 -7.374 1.00 0.00 H new ATOM 812 N LEU A 52 -2.799 -5.363 -1.192 1.00 0.00 N ATOM 813 CA LEU A 52 -1.632 -6.222 -1.026 1.00 0.00 C ATOM 814 C LEU A 52 -1.974 -7.449 -0.186 1.00 0.00 C ATOM 815 O LEU A 52 -1.661 -8.579 -0.563 1.00 0.00 O ATOM 816 CB LEU A 52 -0.490 -5.443 -0.371 1.00 0.00 C ATOM 817 CG LEU A 52 0.051 -4.252 -1.163 1.00 0.00 C ATOM 818 CD1 LEU A 52 1.005 -3.432 -0.308 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.742 -4.726 -2.433 1.00 0.00 C ATOM 0 H LEU A 52 -2.673 -4.410 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.315 -6.558 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.832 -5.083 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.333 -6.133 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.788 -3.616 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.380 -2.589 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.479 -3.062 0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.841 -4.057 0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.121 -3.865 -2.984 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.571 -5.384 -2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.030 -5.269 -3.054 1.00 0.00 H new ATOM 831 N LEU A 53 -2.619 -7.219 0.952 1.00 0.00 N ATOM 832 CA LEU A 53 -3.006 -8.305 1.845 1.00 0.00 C ATOM 833 C LEU A 53 -3.691 -9.428 1.072 1.00 0.00 C ATOM 834 O LEU A 53 -3.301 -10.591 1.171 1.00 0.00 O ATOM 835 CB LEU A 53 -3.937 -7.784 2.941 1.00 0.00 C ATOM 836 CG LEU A 53 -3.279 -6.942 4.036 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.243 -7.762 4.789 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.644 -5.695 3.440 1.00 0.00 C ATOM 0 H LEU A 53 -2.885 -6.290 1.278 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.102 -8.704 2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.719 -7.187 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.426 -8.637 3.411 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.049 -6.631 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.785 -7.147 5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.726 -8.625 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.474 -8.103 4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.181 -5.108 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.886 -5.985 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.410 -5.097 2.946 1.00 0.00 H new ATOM 850 N ASP A 54 -4.712 -9.070 0.301 1.00 0.00 N ATOM 851 CA ASP A 54 -5.450 -10.047 -0.492 1.00 0.00 C ATOM 852 C ASP A 54 -4.550 -10.678 -1.550 1.00 0.00 C ATOM 853 O ASP A 54 -4.518 -11.899 -1.705 1.00 0.00 O ATOM 854 CB ASP A 54 -6.657 -9.387 -1.159 1.00 0.00 C ATOM 855 CG ASP A 54 -7.759 -10.379 -1.474 1.00 0.00 C ATOM 856 OD1 ASP A 54 -8.195 -11.094 -0.548 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.186 -10.441 -2.646 1.00 0.00 O ATOM 0 H ASP A 54 -5.047 -8.111 0.208 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.800 -10.833 0.178 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.049 -8.608 -0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.338 -8.899 -2.080 1.00 0.00 H new ATOM 862 N LYS A 55 -3.822 -9.838 -2.278 1.00 0.00 N ATOM 863 CA LYS A 55 -2.921 -10.312 -3.322 1.00 0.00 C ATOM 864 C LYS A 55 -1.995 -11.401 -2.789 1.00 0.00 C ATOM 865 O LYS A 55 -1.767 -12.413 -3.450 1.00 0.00 O ATOM 866 CB LYS A 55 -2.094 -9.150 -3.876 1.00 0.00 C ATOM 867 CG LYS A 55 -1.171 -9.550 -5.015 1.00 0.00 C ATOM 868 CD LYS A 55 -0.539 -8.335 -5.673 1.00 0.00 C ATOM 869 CE LYS A 55 0.646 -7.819 -4.871 1.00 0.00 C ATOM 870 NZ LYS A 55 1.873 -8.626 -5.114 1.00 0.00 N ATOM 0 H LYS A 55 -3.838 -8.825 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.525 -10.735 -4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.769 -8.368 -4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.498 -8.722 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.389 -10.208 -4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.733 -10.116 -5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.213 -8.594 -6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.284 -7.545 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.837 -6.779 -5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.402 -7.839 -3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.658 -8.243 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.699 -9.614 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.121 -8.586 -6.123 1.00 0.00 H new ATOM 884 N ALA A 56 -1.466 -11.186 -1.589 1.00 0.00 N ATOM 885 CA ALA A 56 -0.568 -12.150 -0.966 1.00 0.00 C ATOM 886 C ALA A 56 -1.301 -13.444 -0.627 1.00 0.00 C ATOM 887 O ALA A 56 -0.775 -14.538 -0.828 1.00 0.00 O ATOM 888 CB ALA A 56 0.061 -11.554 0.285 1.00 0.00 C ATOM 0 H ALA A 56 -1.644 -10.352 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 56 0.222 -12.387 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.729 -12.285 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.627 -10.662 0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.722 -11.288 0.995 1.00 0.00 H new