USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 396 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 31 ASN :FLIP amide:sc= -6.92! C(o=-14!,f=-10!) USER MOD Set 1.2: A 45 CYS SG : rot 108:sc= -3.46! USER MOD Single : A 18 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.9!) USER MOD Single : A 21 ASN : amide:sc= -0.419 K(o=-0.42,f=-1.2!) USER MOD Single : A 24 GLN : amide:sc= -0.31 K(o=-0.31,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0.127 USER MOD Single : A 35 SER OG : rot -90:sc= -0.331 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 172:sc= -0.739 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 55 GLN : amide:sc= -0.746 K(o=-0.75,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.802 -3.698 -5.879 1.00 0.00 N ATOM 202 CA ASP A 13 -2.937 -2.237 -6.145 1.00 0.00 C ATOM 203 C ASP A 13 -1.563 -1.601 -6.321 1.00 0.00 C ATOM 204 O ASP A 13 -0.614 -1.950 -5.647 1.00 0.00 O ATOM 205 CB ASP A 13 -3.635 -1.673 -4.906 1.00 0.00 C ATOM 206 CG ASP A 13 -4.638 -0.598 -5.328 1.00 0.00 C ATOM 207 OD1 ASP A 13 -4.266 0.254 -6.118 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.760 -0.644 -4.852 1.00 0.00 O ATOM 0 HA ASP A 13 -3.497 -2.034 -7.058 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.147 -2.472 -4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.899 -1.250 -4.222 1.00 0.00 H new ATOM 213 N ARG A 14 -1.445 -0.671 -7.226 1.00 0.00 N ATOM 214 CA ARG A 14 -0.130 -0.017 -7.449 1.00 0.00 C ATOM 215 C ARG A 14 0.442 0.492 -6.123 1.00 0.00 C ATOM 216 O ARG A 14 1.636 0.649 -5.971 1.00 0.00 O ATOM 217 CB ARG A 14 -0.425 1.153 -8.388 1.00 0.00 C ATOM 218 CG ARG A 14 -1.011 0.622 -9.697 1.00 0.00 C ATOM 219 CD ARG A 14 -0.167 -0.553 -10.196 1.00 0.00 C ATOM 220 NE ARG A 14 -0.781 -0.941 -11.496 1.00 0.00 N ATOM 221 CZ ARG A 14 -0.047 -1.485 -12.428 1.00 0.00 C ATOM 222 NH1 ARG A 14 1.074 -2.072 -12.113 1.00 0.00 N ATOM 223 NH2 ARG A 14 -0.435 -1.440 -13.672 1.00 0.00 N ATOM 0 H ARG A 14 -2.203 -0.336 -7.820 1.00 0.00 H new ATOM 0 HA ARG A 14 0.606 -0.703 -7.869 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.125 1.843 -7.917 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.489 1.713 -8.587 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.042 0.303 -9.543 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.030 1.413 -10.446 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.876 -0.264 -10.322 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.185 -1.381 -9.488 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.775 -0.782 -11.658 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.376 -2.106 -11.139 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.649 -2.498 -12.840 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.312 -0.980 -13.916 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.138 -1.865 -14.401 1.00 0.00 H new ATOM 237 N ILE A 15 -0.404 0.747 -5.162 1.00 0.00 N ATOM 238 CA ILE A 15 0.092 1.242 -3.846 1.00 0.00 C ATOM 239 C ILE A 15 0.723 0.098 -3.055 1.00 0.00 C ATOM 240 O ILE A 15 1.676 0.286 -2.331 1.00 0.00 O ATOM 241 CB ILE A 15 -1.145 1.774 -3.127 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.970 2.631 -4.093 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.710 2.631 -1.939 1.00 0.00 C ATOM 244 CD1 ILE A 15 -1.049 3.614 -4.816 1.00 0.00 C ATOM 0 H ILE A 15 -1.415 0.634 -5.231 1.00 0.00 H new ATOM 0 HA ILE A 15 0.857 2.010 -3.957 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.749 0.937 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.480 1.994 -4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.741 3.174 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.591 3.012 -1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.120 2.026 -1.250 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.108 3.467 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.635 4.224 -5.503 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.560 4.259 -4.086 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.294 3.061 -5.375 1.00 0.00 H new ATOM 256 N ASP A 16 0.202 -1.088 -3.190 1.00 0.00 N ATOM 257 CA ASP A 16 0.778 -2.241 -2.444 1.00 0.00 C ATOM 258 C ASP A 16 2.096 -2.683 -3.086 1.00 0.00 C ATOM 259 O ASP A 16 3.037 -3.041 -2.407 1.00 0.00 O ATOM 260 CB ASP A 16 -0.271 -3.347 -2.557 1.00 0.00 C ATOM 261 CG ASP A 16 -1.570 -2.891 -1.889 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.494 -2.365 -0.791 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.617 -3.076 -2.486 1.00 0.00 O ATOM 0 H ASP A 16 -0.597 -1.310 -3.784 1.00 0.00 H new ATOM 0 HA ASP A 16 1.000 -1.993 -1.406 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.453 -3.584 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.094 -4.258 -2.083 1.00 0.00 H new ATOM 268 N ARG A 17 2.171 -2.657 -4.388 1.00 0.00 N ATOM 269 CA ARG A 17 3.430 -3.075 -5.069 1.00 0.00 C ATOM 270 C ARG A 17 4.546 -2.082 -4.772 1.00 0.00 C ATOM 271 O ARG A 17 5.567 -2.427 -4.210 1.00 0.00 O ATOM 272 CB ARG A 17 3.096 -3.075 -6.561 1.00 0.00 C ATOM 273 CG ARG A 17 2.577 -4.456 -6.970 1.00 0.00 C ATOM 274 CD ARG A 17 1.694 -4.319 -8.212 1.00 0.00 C ATOM 275 NE ARG A 17 1.791 -5.638 -8.897 1.00 0.00 N ATOM 276 CZ ARG A 17 1.413 -5.756 -10.140 1.00 0.00 C ATOM 277 NH1 ARG A 17 0.163 -5.567 -10.462 1.00 0.00 N ATOM 278 NH2 ARG A 17 2.285 -6.061 -11.062 1.00 0.00 N ATOM 0 H ARG A 17 1.417 -2.365 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 17 3.776 -4.051 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.345 -2.315 -6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.982 -2.821 -7.143 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.413 -5.124 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.008 -4.900 -6.153 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.664 -4.089 -7.941 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.042 -3.512 -8.857 1.00 0.00 H new ATOM 0 HE ARG A 17 2.153 -6.449 -8.395 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.518 -5.327 -9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.133 -5.659 -11.434 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.263 -6.207 -10.811 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.989 -6.153 -12.034 1.00 0.00 H new ATOM 292 N ASN A 18 4.358 -0.853 -5.133 1.00 0.00 N ATOM 293 CA ASN A 18 5.405 0.167 -4.861 1.00 0.00 C ATOM 294 C ASN A 18 5.698 0.209 -3.368 1.00 0.00 C ATOM 295 O ASN A 18 6.810 0.460 -2.948 1.00 0.00 O ATOM 296 CB ASN A 18 4.807 1.493 -5.332 1.00 0.00 C ATOM 297 CG ASN A 18 4.669 1.480 -6.856 1.00 0.00 C ATOM 298 OD1 ASN A 18 3.900 0.714 -7.402 1.00 0.00 O ATOM 299 ND2 ASN A 18 5.389 2.300 -7.571 1.00 0.00 N ATOM 0 H ASN A 18 3.524 -0.505 -5.606 1.00 0.00 H new ATOM 0 HA ASN A 18 6.344 -0.050 -5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.832 1.649 -4.870 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.443 2.322 -5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.306 2.298 -8.588 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.035 2.943 -7.113 1.00 0.00 H new ATOM 306 N ILE A 19 4.712 -0.058 -2.557 1.00 0.00 N ATOM 307 CA ILE A 19 4.942 -0.058 -1.093 1.00 0.00 C ATOM 308 C ILE A 19 5.820 -1.250 -0.715 1.00 0.00 C ATOM 309 O ILE A 19 6.710 -1.141 0.105 1.00 0.00 O ATOM 310 CB ILE A 19 3.552 -0.184 -0.466 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.917 1.205 -0.354 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.670 -0.800 0.929 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.483 1.069 0.159 1.00 0.00 C ATOM 0 H ILE A 19 3.759 -0.276 -2.848 1.00 0.00 H new ATOM 0 HA ILE A 19 5.452 0.841 -0.748 1.00 0.00 H new ATOM 0 HB ILE A 19 2.930 -0.823 -1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.499 1.829 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.922 1.698 -1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.678 -0.888 1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.123 -1.789 0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.293 -0.163 1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.030 2.057 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.904 0.460 -0.535 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.491 0.593 1.140 1.00 0.00 H new ATOM 325 N LEU A 20 5.595 -2.385 -1.324 1.00 0.00 N ATOM 326 CA LEU A 20 6.441 -3.566 -1.013 1.00 0.00 C ATOM 327 C LEU A 20 7.848 -3.341 -1.565 1.00 0.00 C ATOM 328 O LEU A 20 8.833 -3.693 -0.946 1.00 0.00 O ATOM 329 CB LEU A 20 5.764 -4.741 -1.721 1.00 0.00 C ATOM 330 CG LEU A 20 4.543 -5.189 -0.915 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.889 -6.389 -1.602 1.00 0.00 C ATOM 332 CD2 LEU A 20 4.981 -5.586 0.497 1.00 0.00 C ATOM 0 H LEU A 20 4.865 -2.541 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 20 6.536 -3.746 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.462 -4.448 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.466 -5.568 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 20 3.827 -4.370 -0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.019 -6.708 -1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.576 -6.107 -2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.605 -7.209 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.111 -5.905 1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.698 -6.405 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.446 -4.731 0.988 1.00 0.00 H new ATOM 344 N ASN A 21 7.952 -2.724 -2.715 1.00 0.00 N ATOM 345 CA ASN A 21 9.297 -2.444 -3.287 1.00 0.00 C ATOM 346 C ASN A 21 10.011 -1.414 -2.416 1.00 0.00 C ATOM 347 O ASN A 21 11.222 -1.404 -2.312 1.00 0.00 O ATOM 348 CB ASN A 21 9.028 -1.874 -4.680 1.00 0.00 C ATOM 349 CG ASN A 21 10.325 -1.873 -5.491 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.387 -1.617 -4.960 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.282 -2.150 -6.765 1.00 0.00 N ATOM 0 H ASN A 21 7.164 -2.404 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 21 9.929 -3.331 -3.332 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.270 -2.470 -5.188 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.636 -0.860 -4.600 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.140 -2.152 -7.316 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.390 -2.365 -7.210 1.00 0.00 H new ATOM 358 N GLU A 22 9.265 -0.558 -1.771 1.00 0.00 N ATOM 359 CA GLU A 22 9.892 0.458 -0.886 1.00 0.00 C ATOM 360 C GLU A 22 10.397 -0.212 0.388 1.00 0.00 C ATOM 361 O GLU A 22 11.450 0.110 0.896 1.00 0.00 O ATOM 362 CB GLU A 22 8.773 1.450 -0.567 1.00 0.00 C ATOM 363 CG GLU A 22 8.956 2.714 -1.408 1.00 0.00 C ATOM 364 CD GLU A 22 10.235 3.435 -0.976 1.00 0.00 C ATOM 365 OE1 GLU A 22 10.573 3.351 0.192 1.00 0.00 O ATOM 366 OE2 GLU A 22 10.854 4.060 -1.822 1.00 0.00 O ATOM 0 H GLU A 22 8.247 -0.521 -1.821 1.00 0.00 H new ATOM 0 HA GLU A 22 10.746 0.950 -1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.803 0.999 -0.775 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.787 1.701 0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.012 2.455 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.096 3.372 -1.286 1.00 0.00 H new ATOM 373 N LEU A 23 9.663 -1.165 0.897 1.00 0.00 N ATOM 374 CA LEU A 23 10.123 -1.871 2.119 1.00 0.00 C ATOM 375 C LEU A 23 11.354 -2.709 1.783 1.00 0.00 C ATOM 376 O LEU A 23 12.256 -2.857 2.583 1.00 0.00 O ATOM 377 CB LEU A 23 8.950 -2.757 2.528 1.00 0.00 C ATOM 378 CG LEU A 23 7.821 -1.877 3.067 1.00 0.00 C ATOM 379 CD1 LEU A 23 6.524 -2.686 3.135 1.00 0.00 C ATOM 380 CD2 LEU A 23 8.190 -1.379 4.468 1.00 0.00 C ATOM 0 H LEU A 23 8.770 -1.481 0.519 1.00 0.00 H new ATOM 0 HA LEU A 23 10.406 -1.192 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.600 -3.336 1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.266 -3.471 3.289 1.00 0.00 H new ATOM 0 HG LEU A 23 7.677 -1.024 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.722 -2.056 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.262 -3.038 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.663 -3.541 3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.387 -0.751 4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.335 -2.232 5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.111 -0.799 4.417 1.00 0.00 H new ATOM 392 N GLN A 24 11.418 -3.222 0.583 1.00 0.00 N ATOM 393 CA GLN A 24 12.614 -4.007 0.173 1.00 0.00 C ATOM 394 C GLN A 24 13.801 -3.061 0.010 1.00 0.00 C ATOM 395 O GLN A 24 14.914 -3.366 0.394 1.00 0.00 O ATOM 396 CB GLN A 24 12.237 -4.634 -1.172 1.00 0.00 C ATOM 397 CG GLN A 24 13.465 -5.317 -1.780 1.00 0.00 C ATOM 398 CD GLN A 24 13.069 -6.691 -2.326 1.00 0.00 C ATOM 399 OE1 GLN A 24 12.226 -7.361 -1.762 1.00 0.00 O ATOM 400 NE2 GLN A 24 13.643 -7.141 -3.409 1.00 0.00 N ATOM 0 H GLN A 24 10.693 -3.130 -0.129 1.00 0.00 H new ATOM 0 HA GLN A 24 12.894 -4.766 0.903 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.435 -5.359 -1.035 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.861 -3.868 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.878 -4.702 -2.579 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.245 -5.425 -1.026 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.350 -6.579 -3.882 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.384 -8.055 -3.782 1.00 0.00 H new ATOM 409 N LYS A 25 13.563 -1.895 -0.534 1.00 0.00 N ATOM 410 CA LYS A 25 14.665 -0.908 -0.699 1.00 0.00 C ATOM 411 C LYS A 25 14.881 -0.158 0.610 1.00 0.00 C ATOM 412 O LYS A 25 15.966 0.302 0.907 1.00 0.00 O ATOM 413 CB LYS A 25 14.182 0.039 -1.807 1.00 0.00 C ATOM 414 CG LYS A 25 13.392 1.203 -1.202 1.00 0.00 C ATOM 415 CD LYS A 25 14.335 2.375 -0.931 1.00 0.00 C ATOM 416 CE LYS A 25 13.550 3.688 -1.001 1.00 0.00 C ATOM 417 NZ LYS A 25 14.414 4.689 -0.315 1.00 0.00 N ATOM 0 H LYS A 25 12.651 -1.586 -0.871 1.00 0.00 H new ATOM 0 HA LYS A 25 15.617 -1.373 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.036 0.421 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.556 -0.506 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.599 1.511 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.912 0.888 -0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.795 2.266 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.143 2.382 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.355 3.977 -2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.583 3.597 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.944 5.616 -0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.577 4.391 0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.325 4.759 -0.811 1.00 0.00 H new ATOM 431 N ASP A 26 13.860 -0.051 1.403 1.00 0.00 N ATOM 432 CA ASP A 26 14.001 0.644 2.706 1.00 0.00 C ATOM 433 C ASP A 26 13.175 -0.079 3.776 1.00 0.00 C ATOM 434 O ASP A 26 12.229 0.460 4.314 1.00 0.00 O ATOM 435 CB ASP A 26 13.456 2.053 2.468 1.00 0.00 C ATOM 436 CG ASP A 26 14.384 3.076 3.124 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.544 3.123 2.750 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.918 3.798 3.991 1.00 0.00 O ATOM 0 H ASP A 26 12.929 -0.417 1.205 1.00 0.00 H new ATOM 0 HA ASP A 26 15.033 0.664 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.379 2.249 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.451 2.140 2.881 1.00 0.00 H new ATOM 443 N GLY A 27 13.520 -1.300 4.076 1.00 0.00 N ATOM 444 CA GLY A 27 12.751 -2.068 5.096 1.00 0.00 C ATOM 445 C GLY A 27 12.576 -1.222 6.360 1.00 0.00 C ATOM 446 O GLY A 27 11.640 -1.404 7.113 1.00 0.00 O ATOM 0 H GLY A 27 14.304 -1.801 3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.776 -2.346 4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.273 -2.994 5.337 1.00 0.00 H new ATOM 450 N ARG A 28 13.471 -0.306 6.604 1.00 0.00 N ATOM 451 CA ARG A 28 13.353 0.540 7.826 1.00 0.00 C ATOM 452 C ARG A 28 12.592 1.830 7.513 1.00 0.00 C ATOM 453 O ARG A 28 13.177 2.874 7.302 1.00 0.00 O ATOM 454 CB ARG A 28 14.795 0.852 8.227 1.00 0.00 C ATOM 455 CG ARG A 28 15.511 -0.447 8.606 1.00 0.00 C ATOM 456 CD ARG A 28 15.833 -1.241 7.338 1.00 0.00 C ATOM 457 NE ARG A 28 16.985 -2.108 7.710 1.00 0.00 N ATOM 458 CZ ARG A 28 17.201 -3.220 7.064 1.00 0.00 C ATOM 459 NH1 ARG A 28 16.595 -4.316 7.431 1.00 0.00 N ATOM 460 NH2 ARG A 28 18.020 -3.237 6.049 1.00 0.00 N ATOM 0 H ARG A 28 14.277 -0.106 6.012 1.00 0.00 H new ATOM 0 HA ARG A 28 12.804 0.038 8.623 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.316 1.340 7.403 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.808 1.546 9.068 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.428 -0.224 9.151 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.883 -1.041 9.270 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.978 -1.836 7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.088 -0.578 6.511 1.00 0.00 H new ATOM 0 HE ARG A 28 17.606 -1.832 8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.952 -4.303 8.223 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.764 -5.186 6.926 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.492 -2.380 5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.189 -4.107 5.544 1.00 0.00 H new ATOM 474 N ILE A 29 11.289 1.766 7.483 1.00 0.00 N ATOM 475 CA ILE A 29 10.488 2.987 7.186 1.00 0.00 C ATOM 476 C ILE A 29 9.061 2.822 7.697 1.00 0.00 C ATOM 477 O ILE A 29 8.462 1.773 7.568 1.00 0.00 O ATOM 478 CB ILE A 29 10.500 3.106 5.665 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.829 4.421 5.252 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.734 1.931 5.056 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.807 4.525 3.726 1.00 0.00 C ATOM 0 H ILE A 29 10.744 0.920 7.651 1.00 0.00 H new ATOM 0 HA ILE A 29 10.896 3.875 7.669 1.00 0.00 H new ATOM 0 HB ILE A 29 11.529 3.094 5.307 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.813 4.462 5.645 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.370 5.267 5.677 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.742 2.015 3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.209 0.995 5.351 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.704 1.944 5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.330 5.460 3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.828 4.503 3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.247 3.686 3.312 1.00 0.00 H new ATOM 493 N SER A 30 8.510 3.850 8.273 1.00 0.00 N ATOM 494 CA SER A 30 7.119 3.752 8.787 1.00 0.00 C ATOM 495 C SER A 30 6.125 4.085 7.672 1.00 0.00 C ATOM 496 O SER A 30 6.478 4.673 6.670 1.00 0.00 O ATOM 497 CB SER A 30 7.034 4.787 9.912 1.00 0.00 C ATOM 498 OG SER A 30 8.261 5.501 9.994 1.00 0.00 O ATOM 0 H SER A 30 8.962 4.754 8.410 1.00 0.00 H new ATOM 0 HA SER A 30 6.878 2.750 9.142 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.211 5.477 9.724 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.825 4.292 10.861 1.00 0.00 H new ATOM 0 HG SER A 30 8.206 6.165 10.713 1.00 0.00 H new ATOM 504 N ASN A 31 4.886 3.709 7.831 1.00 0.00 N ATOM 505 CA ASN A 31 3.879 4.000 6.771 1.00 0.00 C ATOM 506 C ASN A 31 3.881 5.489 6.427 1.00 0.00 C ATOM 507 O ASN A 31 3.625 5.871 5.306 1.00 0.00 O ATOM 508 CB ASN A 31 2.539 3.583 7.371 1.00 0.00 C ATOM 509 CG ASN A 31 2.062 2.295 6.695 1.00 0.00 C ATOM 510 OD1 ASN A 31 1.986 1.195 7.393 1.00 0.00 O flip ATOM 511 ND2 ASN A 31 1.758 2.290 5.519 1.00 0.00 N flip ATOM 0 H ASN A 31 4.527 3.214 8.647 1.00 0.00 H new ATOM 0 HA ASN A 31 4.091 3.467 5.844 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.641 3.428 8.445 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.803 4.375 7.232 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.817 3.150 4.973 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.443 1.426 5.077 1.00 0.00 H new ATOM 518 N VAL A 32 4.188 6.335 7.371 1.00 0.00 N ATOM 519 CA VAL A 32 4.226 7.791 7.062 1.00 0.00 C ATOM 520 C VAL A 32 5.105 8.020 5.834 1.00 0.00 C ATOM 521 O VAL A 32 4.627 8.378 4.775 1.00 0.00 O ATOM 522 CB VAL A 32 4.838 8.447 8.299 1.00 0.00 C ATOM 523 CG1 VAL A 32 5.166 9.909 7.993 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.838 8.379 9.455 1.00 0.00 C ATOM 0 H VAL A 32 4.412 6.084 8.334 1.00 0.00 H new ATOM 0 HA VAL A 32 3.242 8.204 6.841 1.00 0.00 H new ATOM 0 HB VAL A 32 5.752 7.922 8.576 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.602 10.376 8.876 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.877 9.957 7.168 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.253 10.437 7.717 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.272 8.846 10.339 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.925 8.905 9.177 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.604 7.337 9.673 1.00 0.00 H new ATOM 534 N GLU A 33 6.380 7.764 5.950 1.00 0.00 N ATOM 535 CA GLU A 33 7.268 7.914 4.768 1.00 0.00 C ATOM 536 C GLU A 33 6.801 6.951 3.681 1.00 0.00 C ATOM 537 O GLU A 33 6.930 7.211 2.502 1.00 0.00 O ATOM 538 CB GLU A 33 8.664 7.534 5.265 1.00 0.00 C ATOM 539 CG GLU A 33 9.671 8.600 4.827 1.00 0.00 C ATOM 540 CD GLU A 33 9.584 9.802 5.768 1.00 0.00 C ATOM 541 OE1 GLU A 33 10.087 9.700 6.875 1.00 0.00 O ATOM 542 OE2 GLU A 33 9.017 10.805 5.367 1.00 0.00 O ATOM 0 H GLU A 33 6.840 7.459 6.808 1.00 0.00 H new ATOM 0 HA GLU A 33 7.259 8.920 4.350 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.663 7.445 6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.951 6.561 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.680 8.188 4.838 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.465 8.911 3.803 1.00 0.00 H new ATOM 549 N LEU A 34 6.222 5.850 4.080 1.00 0.00 N ATOM 550 CA LEU A 34 5.702 4.873 3.089 1.00 0.00 C ATOM 551 C LEU A 34 4.455 5.443 2.415 1.00 0.00 C ATOM 552 O LEU A 34 3.999 4.947 1.408 1.00 0.00 O ATOM 553 CB LEU A 34 5.353 3.626 3.901 1.00 0.00 C ATOM 554 CG LEU A 34 5.958 2.392 3.229 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.597 1.142 4.034 1.00 0.00 C ATOM 556 CD2 LEU A 34 5.401 2.260 1.809 1.00 0.00 C ATOM 0 H LEU A 34 6.088 5.587 5.056 1.00 0.00 H new ATOM 0 HA LEU A 34 6.423 4.650 2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.734 3.723 4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.271 3.519 3.975 1.00 0.00 H new ATOM 0 HG LEU A 34 7.042 2.497 3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.028 0.263 3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.992 1.234 5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.513 1.037 4.076 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.832 1.381 1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.317 2.156 1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.657 3.149 1.233 1.00 0.00 H new ATOM 568 N SER A 35 3.893 6.478 2.979 1.00 0.00 N ATOM 569 CA SER A 35 2.668 7.086 2.388 1.00 0.00 C ATOM 570 C SER A 35 3.044 8.130 1.328 1.00 0.00 C ATOM 571 O SER A 35 2.447 8.198 0.273 1.00 0.00 O ATOM 572 CB SER A 35 1.962 7.752 3.559 1.00 0.00 C ATOM 573 OG SER A 35 2.584 9.000 3.839 1.00 0.00 O ATOM 0 H SER A 35 4.232 6.930 3.828 1.00 0.00 H new ATOM 0 HA SER A 35 2.040 6.346 1.892 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.908 7.903 3.324 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.004 7.107 4.437 1.00 0.00 H new ATOM 0 HG SER A 35 3.308 8.867 4.485 1.00 0.00 H new ATOM 579 N LYS A 36 4.017 8.955 1.608 1.00 0.00 N ATOM 580 CA LYS A 36 4.411 10.009 0.621 1.00 0.00 C ATOM 581 C LYS A 36 5.398 9.451 -0.413 1.00 0.00 C ATOM 582 O LYS A 36 5.609 10.035 -1.458 1.00 0.00 O ATOM 583 CB LYS A 36 5.081 11.101 1.456 1.00 0.00 C ATOM 584 CG LYS A 36 4.083 11.647 2.480 1.00 0.00 C ATOM 585 CD LYS A 36 4.841 12.196 3.690 1.00 0.00 C ATOM 586 CE LYS A 36 3.887 12.306 4.881 1.00 0.00 C ATOM 587 NZ LYS A 36 4.326 13.527 5.611 1.00 0.00 N ATOM 0 H LYS A 36 4.556 8.947 2.474 1.00 0.00 H new ATOM 0 HA LYS A 36 3.552 10.381 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.957 10.698 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.431 11.905 0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.477 12.433 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.399 10.858 2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.676 11.540 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.262 13.174 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.852 12.393 4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.945 11.423 5.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.719 13.671 6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.313 13.412 5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.253 14.352 4.982 1.00 0.00 H new ATOM 601 N ARG A 37 6.013 8.337 -0.130 1.00 0.00 N ATOM 602 CA ARG A 37 6.993 7.761 -1.099 1.00 0.00 C ATOM 603 C ARG A 37 6.270 7.064 -2.245 1.00 0.00 C ATOM 604 O ARG A 37 6.839 6.799 -3.285 1.00 0.00 O ATOM 605 CB ARG A 37 7.802 6.753 -0.289 1.00 0.00 C ATOM 606 CG ARG A 37 8.920 7.479 0.451 1.00 0.00 C ATOM 607 CD ARG A 37 10.035 6.487 0.786 1.00 0.00 C ATOM 608 NE ARG A 37 11.224 7.332 1.088 1.00 0.00 N ATOM 609 CZ ARG A 37 11.697 8.141 0.180 1.00 0.00 C ATOM 610 NH1 ARG A 37 11.313 8.026 -1.062 1.00 0.00 N ATOM 611 NH2 ARG A 37 12.554 9.067 0.515 1.00 0.00 N ATOM 0 H ARG A 37 5.882 7.800 0.727 1.00 0.00 H new ATOM 0 HA ARG A 37 7.623 8.529 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.155 6.238 0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.221 5.993 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.312 8.289 -0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.533 7.930 1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.766 5.864 1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.230 5.815 -0.050 1.00 0.00 H new ATOM 0 HE ARG A 37 11.668 7.278 2.005 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.643 7.303 -1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.683 8.659 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.853 9.158 1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.924 9.700 -0.194 1.00 0.00 H new ATOM 625 N VAL A 38 5.023 6.777 -2.066 1.00 0.00 N ATOM 626 CA VAL A 38 4.246 6.105 -3.153 1.00 0.00 C ATOM 627 C VAL A 38 3.235 7.080 -3.752 1.00 0.00 C ATOM 628 O VAL A 38 2.610 6.806 -4.756 1.00 0.00 O ATOM 629 CB VAL A 38 3.537 4.918 -2.486 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.446 3.689 -2.539 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.223 5.250 -1.027 1.00 0.00 C ATOM 0 H VAL A 38 4.497 6.975 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 38 4.887 5.771 -3.969 1.00 0.00 H new ATOM 0 HB VAL A 38 2.607 4.714 -3.016 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.944 2.845 -2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.667 3.444 -3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.376 3.901 -2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.720 4.403 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.150 5.459 -0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.574 6.125 -0.984 1.00 0.00 H new ATOM 641 N GLY A 39 3.099 8.231 -3.161 1.00 0.00 N ATOM 642 CA GLY A 39 2.160 9.247 -3.710 1.00 0.00 C ATOM 643 C GLY A 39 0.766 9.071 -3.099 1.00 0.00 C ATOM 644 O GLY A 39 -0.234 9.161 -3.783 1.00 0.00 O ATOM 0 H GLY A 39 3.599 8.514 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.533 10.249 -3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.104 9.151 -4.794 1.00 0.00 H new ATOM 648 N LEU A 40 0.686 8.841 -1.817 1.00 0.00 N ATOM 649 CA LEU A 40 -0.656 8.684 -1.173 1.00 0.00 C ATOM 650 C LEU A 40 -0.600 9.090 0.290 1.00 0.00 C ATOM 651 O LEU A 40 0.459 9.214 0.873 1.00 0.00 O ATOM 652 CB LEU A 40 -0.991 7.196 -1.270 1.00 0.00 C ATOM 653 CG LEU A 40 0.249 6.367 -0.962 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.054 5.397 0.184 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.648 5.577 -2.207 1.00 0.00 C ATOM 0 H LEU A 40 1.484 8.755 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.401 9.311 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.789 6.947 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.358 6.961 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 40 1.066 7.027 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.834 4.804 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.342 5.961 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.870 4.735 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.535 4.982 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.170 4.917 -2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.864 6.267 -3.022 1.00 0.00 H new ATOM 667 N SER A 41 -1.733 9.241 0.906 1.00 0.00 N ATOM 668 CA SER A 41 -1.745 9.570 2.350 1.00 0.00 C ATOM 669 C SER A 41 -1.356 8.335 3.127 1.00 0.00 C ATOM 670 O SER A 41 -1.411 7.238 2.613 1.00 0.00 O ATOM 671 CB SER A 41 -3.180 9.972 2.671 1.00 0.00 C ATOM 672 OG SER A 41 -4.002 9.749 1.531 1.00 0.00 O ATOM 0 H SER A 41 -2.651 9.151 0.471 1.00 0.00 H new ATOM 0 HA SER A 41 -1.050 10.369 2.607 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.550 9.394 3.518 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.219 11.022 2.961 1.00 0.00 H new ATOM 0 HG SER A 41 -4.942 9.883 1.774 1.00 0.00 H new ATOM 678 N PRO A 42 -0.950 8.545 4.329 1.00 0.00 N ATOM 679 CA PRO A 42 -0.521 7.425 5.159 1.00 0.00 C ATOM 680 C PRO A 42 -1.726 6.633 5.663 1.00 0.00 C ATOM 681 O PRO A 42 -1.776 5.427 5.537 1.00 0.00 O ATOM 682 CB PRO A 42 0.226 8.088 6.303 1.00 0.00 C ATOM 683 CG PRO A 42 -0.346 9.472 6.394 1.00 0.00 C ATOM 684 CD PRO A 42 -0.855 9.833 5.019 1.00 0.00 C ATOM 0 HA PRO A 42 0.098 6.707 4.621 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.085 7.541 7.235 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.298 8.117 6.109 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.153 9.508 7.125 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.413 10.182 6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.823 10.331 5.070 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.173 10.512 4.506 1.00 0.00 H new ATOM 692 N THR A 43 -2.707 7.297 6.217 1.00 0.00 N ATOM 693 CA THR A 43 -3.906 6.560 6.709 1.00 0.00 C ATOM 694 C THR A 43 -4.266 5.445 5.729 1.00 0.00 C ATOM 695 O THR A 43 -4.395 4.300 6.112 1.00 0.00 O ATOM 696 CB THR A 43 -5.023 7.600 6.778 1.00 0.00 C ATOM 697 OG1 THR A 43 -4.462 8.905 6.711 1.00 0.00 O ATOM 698 CG2 THR A 43 -5.782 7.434 8.092 1.00 0.00 C ATOM 0 H THR A 43 -2.729 8.308 6.349 1.00 0.00 H new ATOM 0 HA THR A 43 -3.736 6.094 7.679 1.00 0.00 H new ATOM 0 HB THR A 43 -5.707 7.460 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.179 9.572 6.754 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.581 8.174 8.147 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.211 6.433 8.141 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.097 7.577 8.928 1.00 0.00 H new ATOM 706 N PRO A 44 -4.381 5.814 4.479 1.00 0.00 N ATOM 707 CA PRO A 44 -4.686 4.825 3.434 1.00 0.00 C ATOM 708 C PRO A 44 -3.432 4.016 3.108 1.00 0.00 C ATOM 709 O PRO A 44 -3.479 2.809 2.993 1.00 0.00 O ATOM 710 CB PRO A 44 -5.112 5.671 2.241 1.00 0.00 C ATOM 711 CG PRO A 44 -4.453 7.003 2.452 1.00 0.00 C ATOM 712 CD PRO A 44 -4.246 7.172 3.942 1.00 0.00 C ATOM 0 HA PRO A 44 -5.454 4.109 3.727 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.793 5.218 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.196 5.770 2.195 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.500 7.048 1.924 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.075 7.806 2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.265 7.592 4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.986 7.846 4.373 1.00 0.00 H new ATOM 720 N CYS A 45 -2.295 4.667 2.994 1.00 0.00 N ATOM 721 CA CYS A 45 -1.043 3.907 2.722 1.00 0.00 C ATOM 722 C CYS A 45 -1.051 2.652 3.571 1.00 0.00 C ATOM 723 O CYS A 45 -0.756 1.568 3.108 1.00 0.00 O ATOM 724 CB CYS A 45 0.096 4.829 3.145 1.00 0.00 C ATOM 725 SG CYS A 45 1.680 4.018 2.811 1.00 0.00 S ATOM 0 H CYS A 45 -2.186 5.678 3.077 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.942 3.614 1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.036 5.772 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.012 5.066 4.206 1.00 0.00 H new ATOM 0 HG CYS A 45 2.256 4.593 1.797 1.00 0.00 H new ATOM 731 N LEU A 46 -1.456 2.782 4.801 1.00 0.00 N ATOM 732 CA LEU A 46 -1.564 1.595 5.667 1.00 0.00 C ATOM 733 C LEU A 46 -2.686 0.721 5.140 1.00 0.00 C ATOM 734 O LEU A 46 -2.516 -0.457 4.918 1.00 0.00 O ATOM 735 CB LEU A 46 -1.899 2.144 7.047 1.00 0.00 C ATOM 736 CG LEU A 46 -0.782 3.086 7.490 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.363 4.462 7.813 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.095 2.516 8.733 1.00 0.00 C ATOM 0 H LEU A 46 -1.716 3.666 5.239 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.657 0.991 5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.851 2.674 7.021 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.009 1.328 7.761 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.054 3.184 6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.562 5.130 8.129 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.847 4.870 6.926 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.095 4.369 8.615 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.702 3.189 9.049 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.824 2.414 9.537 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.327 1.538 8.500 1.00 0.00 H new ATOM 750 N GLU A 47 -3.824 1.304 4.878 1.00 0.00 N ATOM 751 CA GLU A 47 -4.935 0.510 4.303 1.00 0.00 C ATOM 752 C GLU A 47 -4.399 -0.312 3.130 1.00 0.00 C ATOM 753 O GLU A 47 -4.735 -1.468 2.957 1.00 0.00 O ATOM 754 CB GLU A 47 -5.962 1.536 3.821 1.00 0.00 C ATOM 755 CG GLU A 47 -6.591 2.235 5.028 1.00 0.00 C ATOM 756 CD GLU A 47 -7.557 1.277 5.728 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.236 0.538 5.033 1.00 0.00 O ATOM 758 OE2 GLU A 47 -7.604 1.299 6.946 1.00 0.00 O ATOM 0 H GLU A 47 -4.027 2.291 5.038 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.378 -0.181 5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.483 2.269 3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.734 1.043 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.814 2.555 5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.121 3.132 4.707 1.00 0.00 H new ATOM 765 N ARG A 48 -3.526 0.273 2.346 1.00 0.00 N ATOM 766 CA ARG A 48 -2.923 -0.473 1.207 1.00 0.00 C ATOM 767 C ARG A 48 -1.976 -1.544 1.754 1.00 0.00 C ATOM 768 O ARG A 48 -2.080 -2.715 1.430 1.00 0.00 O ATOM 769 CB ARG A 48 -2.145 0.580 0.403 1.00 0.00 C ATOM 770 CG ARG A 48 -3.041 1.798 0.150 1.00 0.00 C ATOM 771 CD ARG A 48 -3.699 1.671 -1.225 1.00 0.00 C ATOM 772 NE ARG A 48 -5.040 2.299 -1.066 1.00 0.00 N ATOM 773 CZ ARG A 48 -6.107 1.669 -1.474 1.00 0.00 C ATOM 774 NH1 ARG A 48 -6.301 0.426 -1.131 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.979 2.284 -2.226 1.00 0.00 N ATOM 0 H ARG A 48 -3.207 1.236 2.449 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.667 -0.976 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.250 0.881 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.813 0.157 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.804 1.868 0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.451 2.713 0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.113 2.178 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.785 0.627 -1.527 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.124 3.221 -0.638 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.619 -0.053 -0.544 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -7.135 -0.067 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.826 3.256 -2.494 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.814 1.792 -2.546 1.00 0.00 H new ATOM 789 N VAL A 49 -1.073 -1.153 2.610 1.00 0.00 N ATOM 790 CA VAL A 49 -0.137 -2.139 3.210 1.00 0.00 C ATOM 791 C VAL A 49 -0.930 -3.205 3.968 1.00 0.00 C ATOM 792 O VAL A 49 -0.744 -4.389 3.774 1.00 0.00 O ATOM 793 CB VAL A 49 0.742 -1.316 4.169 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.645 -1.885 5.590 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.193 -1.383 3.697 1.00 0.00 C ATOM 0 H VAL A 49 -0.944 -0.190 2.919 1.00 0.00 H new ATOM 0 HA VAL A 49 0.464 -2.661 2.466 1.00 0.00 H new ATOM 0 HB VAL A 49 0.398 -0.282 4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.270 -1.296 6.261 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.390 -1.844 5.929 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.986 -2.920 5.591 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.822 -0.802 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.527 -2.421 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.267 -0.974 2.689 1.00 0.00 H new ATOM 805 N ARG A 50 -1.823 -2.790 4.824 1.00 0.00 N ATOM 806 CA ARG A 50 -2.637 -3.775 5.584 1.00 0.00 C ATOM 807 C ARG A 50 -3.149 -4.845 4.635 1.00 0.00 C ATOM 808 O ARG A 50 -3.119 -6.025 4.931 1.00 0.00 O ATOM 809 CB ARG A 50 -3.796 -2.969 6.173 1.00 0.00 C ATOM 810 CG ARG A 50 -3.243 -1.770 6.949 1.00 0.00 C ATOM 811 CD ARG A 50 -3.385 -2.020 8.448 1.00 0.00 C ATOM 812 NE ARG A 50 -4.813 -2.394 8.641 1.00 0.00 N ATOM 813 CZ ARG A 50 -5.269 -2.641 9.839 1.00 0.00 C ATOM 814 NH1 ARG A 50 -4.477 -3.139 10.748 1.00 0.00 N ATOM 815 NH2 ARG A 50 -6.516 -2.387 10.129 1.00 0.00 N ATOM 0 H ARG A 50 -2.023 -1.811 5.029 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.068 -4.279 6.365 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.456 -2.627 5.376 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.392 -3.599 6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.195 -1.611 6.694 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.780 -0.864 6.669 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.720 -2.817 8.780 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.129 -1.130 9.023 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.436 -2.457 7.836 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.502 -3.335 10.523 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.833 -3.332 11.684 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.135 -1.995 9.419 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.871 -2.580 11.065 1.00 0.00 H new ATOM 829 N ARG A 51 -3.589 -4.448 3.479 1.00 0.00 N ATOM 830 CA ARG A 51 -4.068 -5.444 2.489 1.00 0.00 C ATOM 831 C ARG A 51 -2.944 -6.440 2.202 1.00 0.00 C ATOM 832 O ARG A 51 -3.170 -7.624 2.059 1.00 0.00 O ATOM 833 CB ARG A 51 -4.435 -4.625 1.237 1.00 0.00 C ATOM 834 CG ARG A 51 -3.366 -4.799 0.155 1.00 0.00 C ATOM 835 CD ARG A 51 -3.525 -6.170 -0.512 1.00 0.00 C ATOM 836 NE ARG A 51 -4.134 -5.882 -1.840 1.00 0.00 N ATOM 837 CZ ARG A 51 -4.372 -6.860 -2.674 1.00 0.00 C ATOM 838 NH1 ARG A 51 -4.590 -8.064 -2.223 1.00 0.00 N ATOM 839 NH2 ARG A 51 -4.389 -6.629 -3.958 1.00 0.00 N ATOM 0 H ARG A 51 -3.638 -3.475 3.176 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.925 -6.021 2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.404 -4.946 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.529 -3.571 1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.457 -4.009 -0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.372 -4.710 0.594 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.563 -6.671 -0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.162 -6.826 0.081 1.00 0.00 H new ATOM 0 HE ARG A 51 -4.365 -4.923 -2.099 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.575 -8.243 -1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.776 -8.827 -2.874 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.217 -5.687 -4.309 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.574 -7.391 -4.611 1.00 0.00 H new ATOM 853 N LEU A 52 -1.727 -5.968 2.142 1.00 0.00 N ATOM 854 CA LEU A 52 -0.584 -6.889 1.890 1.00 0.00 C ATOM 855 C LEU A 52 -0.280 -7.699 3.151 1.00 0.00 C ATOM 856 O LEU A 52 0.369 -8.724 3.103 1.00 0.00 O ATOM 857 CB LEU A 52 0.595 -5.981 1.545 1.00 0.00 C ATOM 858 CG LEU A 52 0.391 -5.385 0.152 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.474 -4.339 -0.117 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.483 -6.496 -0.896 1.00 0.00 C ATOM 0 H LEU A 52 -1.477 -4.986 2.257 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.795 -7.600 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.682 -5.184 2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.525 -6.548 1.577 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.591 -4.915 0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.330 -3.913 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.409 -3.548 0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.456 -4.810 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.338 -6.072 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.465 -6.966 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.288 -7.242 -0.704 1.00 0.00 H new ATOM 872 N GLU A 53 -0.753 -7.253 4.281 1.00 0.00 N ATOM 873 CA GLU A 53 -0.499 -8.007 5.539 1.00 0.00 C ATOM 874 C GLU A 53 -1.275 -9.321 5.518 1.00 0.00 C ATOM 875 O GLU A 53 -0.718 -10.388 5.688 1.00 0.00 O ATOM 876 CB GLU A 53 -1.013 -7.099 6.655 1.00 0.00 C ATOM 877 CG GLU A 53 0.153 -6.687 7.555 1.00 0.00 C ATOM 878 CD GLU A 53 -0.355 -6.471 8.982 1.00 0.00 C ATOM 879 OE1 GLU A 53 -1.342 -5.773 9.140 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.254 -7.008 9.893 1.00 0.00 O ATOM 0 H GLU A 53 -1.303 -6.401 4.387 1.00 0.00 H new ATOM 0 HA GLU A 53 0.554 -8.256 5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.488 -6.215 6.229 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.772 -7.618 7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.924 -7.458 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.611 -5.773 7.179 1.00 0.00 H new ATOM 887 N ARG A 54 -2.558 -9.254 5.294 1.00 0.00 N ATOM 888 CA ARG A 54 -3.371 -10.500 5.243 1.00 0.00 C ATOM 889 C ARG A 54 -3.119 -11.237 3.925 1.00 0.00 C ATOM 890 O ARG A 54 -3.214 -12.447 3.849 1.00 0.00 O ATOM 891 CB ARG A 54 -4.823 -10.026 5.321 1.00 0.00 C ATOM 892 CG ARG A 54 -5.130 -9.557 6.745 1.00 0.00 C ATOM 893 CD ARG A 54 -6.646 -9.500 6.947 1.00 0.00 C ATOM 894 NE ARG A 54 -6.940 -10.566 7.944 1.00 0.00 N ATOM 895 CZ ARG A 54 -8.055 -10.537 8.621 1.00 0.00 C ATOM 896 NH1 ARG A 54 -8.373 -9.475 9.309 1.00 0.00 N ATOM 897 NH2 ARG A 54 -8.851 -11.571 8.610 1.00 0.00 N ATOM 0 H ARG A 54 -3.078 -8.390 5.144 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.123 -11.191 6.049 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.990 -9.213 4.615 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.497 -10.835 5.040 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.681 -10.238 7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.692 -8.574 6.918 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.960 -8.522 7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.176 -9.677 6.011 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.270 -11.319 8.098 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.750 -8.667 9.318 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.245 -9.452 9.838 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.601 -12.401 8.072 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.723 -11.549 9.139 1.00 0.00 H new ATOM 911 N GLN A 55 -2.793 -10.516 2.886 1.00 0.00 N ATOM 912 CA GLN A 55 -2.529 -11.172 1.572 1.00 0.00 C ATOM 913 C GLN A 55 -1.356 -10.496 0.865 1.00 0.00 C ATOM 914 O GLN A 55 -1.474 -10.038 -0.254 1.00 0.00 O ATOM 915 CB GLN A 55 -3.816 -10.988 0.760 1.00 0.00 C ATOM 916 CG GLN A 55 -4.433 -9.619 1.057 1.00 0.00 C ATOM 917 CD GLN A 55 -5.872 -9.587 0.540 1.00 0.00 C ATOM 918 OE1 GLN A 55 -6.101 -9.511 -0.651 1.00 0.00 O ATOM 919 NE2 GLN A 55 -6.860 -9.641 1.392 1.00 0.00 N ATOM 0 H GLN A 55 -2.698 -9.500 2.890 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.268 -12.224 1.690 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.599 -11.075 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -4.527 -11.777 1.006 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.416 -9.425 2.129 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.847 -8.833 0.582 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.668 -9.705 2.392 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.823 -9.619 1.058 1.00 0.00 H new ATOM 928 N GLY A 56 -0.222 -10.428 1.507 1.00 0.00 N ATOM 929 CA GLY A 56 0.956 -9.779 0.865 1.00 0.00 C ATOM 930 C GLY A 56 2.222 -10.115 1.654 1.00 0.00 C ATOM 931 O GLY A 56 2.427 -11.239 2.070 1.00 0.00 O ATOM 0 H GLY A 56 -0.060 -10.793 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.056 -10.122 -0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 56 0.814 -8.699 0.829 1.00 0.00 H new ATOM 935 N PHE A 57 3.076 -9.151 1.858 1.00 0.00 N ATOM 936 CA PHE A 57 4.335 -9.414 2.613 1.00 0.00 C ATOM 937 C PHE A 57 4.646 -8.243 3.552 1.00 0.00 C ATOM 938 O PHE A 57 5.419 -7.365 3.228 1.00 0.00 O ATOM 939 CB PHE A 57 5.415 -9.539 1.537 1.00 0.00 C ATOM 940 CG PHE A 57 5.155 -10.770 0.702 1.00 0.00 C ATOM 941 CD1 PHE A 57 4.147 -10.754 -0.270 1.00 0.00 C ATOM 942 CD2 PHE A 57 5.918 -11.926 0.901 1.00 0.00 C ATOM 943 CE1 PHE A 57 3.904 -11.896 -1.042 1.00 0.00 C ATOM 944 CE2 PHE A 57 5.674 -13.067 0.128 1.00 0.00 C ATOM 945 CZ PHE A 57 4.666 -13.052 -0.843 1.00 0.00 C ATOM 0 H PHE A 57 2.957 -8.191 1.534 1.00 0.00 H new ATOM 0 HA PHE A 57 4.268 -10.307 3.234 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.417 -8.651 0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.399 -9.602 2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.558 -9.862 -0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.695 -11.938 1.651 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.127 -11.885 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 57 6.263 -13.959 0.281 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.477 -13.933 -1.438 1.00 0.00 H new ATOM 955 N ILE A 58 4.047 -8.223 4.714 1.00 0.00 N ATOM 956 CA ILE A 58 4.309 -7.103 5.668 1.00 0.00 C ATOM 957 C ILE A 58 4.533 -7.643 7.080 1.00 0.00 C ATOM 958 O ILE A 58 4.475 -6.914 8.050 1.00 0.00 O ATOM 959 CB ILE A 58 3.054 -6.232 5.616 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.487 -6.228 4.195 1.00 0.00 C ATOM 961 CG2 ILE A 58 3.423 -4.808 6.011 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.524 -5.639 3.237 1.00 0.00 C ATOM 0 H ILE A 58 3.390 -8.930 5.043 1.00 0.00 H new ATOM 0 HA ILE A 58 5.205 -6.541 5.403 1.00 0.00 H new ATOM 0 HB ILE A 58 2.306 -6.629 6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.230 -7.243 3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.569 -5.642 4.160 1.00 0.00 H new ATOM 0 HG21 ILE A 58 2.534 -4.179 5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.831 -4.805 7.022 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.169 -4.420 5.317 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.122 -5.635 2.224 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.759 -4.618 3.538 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.431 -6.244 3.266 1.00 0.00 H new