USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=7 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 35 SER OG : rot -59:sc= -0.583 USER MOD Set 1.2: A 36 LYS NZ :NH3+ -142:sc= -0.275 (180deg=-1.83!) USER MOD Set 2.1: A 30 SER OG : rot 180:sc= -0.0846 USER MOD Set 2.2: A 31 ASN : amide:sc= -3.45! C(o=-3.5!,f=-6.3!) USER MOD Single : A 18 ASN : amide:sc= -4.8! C(o=-4.8!,f=-5.4!) USER MOD Single : A 21 ASN : amide:sc=-0.00857 X(o=-0.0086,f=-0.19) USER MOD Single : A 24 GLN : amide:sc= -0.194 K(o=-0.19,f=-2.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 108:sc= -5.43! USER MOD Single : A 55 GLN :FLIP amide:sc= -13.5! C(o=-15!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -1.712 -3.237 -7.222 1.00 0.00 N ATOM 202 CA ASP A 13 -1.897 -1.769 -7.386 1.00 0.00 C ATOM 203 C ASP A 13 -0.567 -1.052 -7.197 1.00 0.00 C ATOM 204 O ASP A 13 0.319 -1.530 -6.516 1.00 0.00 O ATOM 205 CB ASP A 13 -2.885 -1.367 -6.290 1.00 0.00 C ATOM 206 CG ASP A 13 -4.189 -2.147 -6.466 1.00 0.00 C ATOM 207 OD1 ASP A 13 -4.313 -2.838 -7.463 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.042 -2.038 -5.601 1.00 0.00 O ATOM 0 HA ASP A 13 -2.264 -1.506 -8.378 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.457 -1.570 -5.308 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.081 -0.296 -6.337 1.00 0.00 H new ATOM 213 N ARG A 14 -0.411 0.088 -7.803 1.00 0.00 N ATOM 214 CA ARG A 14 0.868 0.827 -7.667 1.00 0.00 C ATOM 215 C ARG A 14 1.109 1.207 -6.205 1.00 0.00 C ATOM 216 O ARG A 14 2.212 1.519 -5.812 1.00 0.00 O ATOM 217 CB ARG A 14 0.697 2.071 -8.534 1.00 0.00 C ATOM 218 CG ARG A 14 0.150 1.664 -9.908 1.00 0.00 C ATOM 219 CD ARG A 14 0.775 0.330 -10.337 1.00 0.00 C ATOM 220 NE ARG A 14 0.403 0.174 -11.771 1.00 0.00 N ATOM 221 CZ ARG A 14 -0.750 -0.347 -12.093 1.00 0.00 C ATOM 222 NH1 ARG A 14 -1.034 -1.572 -11.742 1.00 0.00 N ATOM 223 NH2 ARG A 14 -1.620 0.357 -12.764 1.00 0.00 N ATOM 0 H ARG A 14 -1.115 0.540 -8.387 1.00 0.00 H new ATOM 0 HA ARG A 14 1.727 0.232 -7.978 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.016 2.772 -8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.653 2.582 -8.648 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.935 1.572 -9.866 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.376 2.436 -10.644 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.857 0.342 -10.209 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.392 -0.496 -9.738 1.00 0.00 H new ATOM 0 HE ARG A 14 1.049 0.474 -12.501 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.355 -2.122 -11.216 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.935 -1.979 -11.994 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.399 1.315 -13.037 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.521 -0.050 -13.015 1.00 0.00 H new ATOM 237 N ILE A 15 0.091 1.162 -5.392 1.00 0.00 N ATOM 238 CA ILE A 15 0.278 1.502 -3.953 1.00 0.00 C ATOM 239 C ILE A 15 0.757 0.271 -3.188 1.00 0.00 C ATOM 240 O ILE A 15 1.727 0.321 -2.461 1.00 0.00 O ATOM 241 CB ILE A 15 -1.098 1.943 -3.453 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.792 2.794 -4.524 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.923 2.775 -2.181 1.00 0.00 C ATOM 244 CD1 ILE A 15 -0.877 3.950 -4.933 1.00 0.00 C ATOM 0 H ILE A 15 -0.859 0.906 -5.660 1.00 0.00 H new ATOM 0 HA ILE A 15 1.024 2.284 -3.809 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.708 1.064 -3.243 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.030 2.180 -5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.735 3.182 -4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.900 3.094 -1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.430 2.173 -1.417 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.314 3.652 -2.401 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.371 4.554 -5.694 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.662 4.569 -4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.055 3.552 -5.335 1.00 0.00 H new ATOM 256 N ASP A 16 0.094 -0.839 -3.355 1.00 0.00 N ATOM 257 CA ASP A 16 0.522 -2.075 -2.643 1.00 0.00 C ATOM 258 C ASP A 16 1.821 -2.609 -3.249 1.00 0.00 C ATOM 259 O ASP A 16 2.705 -3.061 -2.547 1.00 0.00 O ATOM 260 CB ASP A 16 -0.618 -3.072 -2.856 1.00 0.00 C ATOM 261 CG ASP A 16 -1.945 -2.426 -2.453 1.00 0.00 C ATOM 262 OD1 ASP A 16 -2.388 -1.537 -3.163 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.496 -2.831 -1.443 1.00 0.00 O ATOM 0 H ASP A 16 -0.725 -0.944 -3.953 1.00 0.00 H new ATOM 0 HA ASP A 16 0.714 -1.896 -1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.654 -3.381 -3.901 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.444 -3.971 -2.264 1.00 0.00 H new ATOM 268 N ARG A 17 1.946 -2.562 -4.548 1.00 0.00 N ATOM 269 CA ARG A 17 3.191 -3.067 -5.190 1.00 0.00 C ATOM 270 C ARG A 17 4.347 -2.111 -4.912 1.00 0.00 C ATOM 271 O ARG A 17 5.425 -2.520 -4.529 1.00 0.00 O ATOM 272 CB ARG A 17 2.865 -3.138 -6.693 1.00 0.00 C ATOM 273 CG ARG A 17 3.622 -2.041 -7.453 1.00 0.00 C ATOM 274 CD ARG A 17 3.387 -2.208 -8.957 1.00 0.00 C ATOM 275 NE ARG A 17 4.525 -1.501 -9.604 1.00 0.00 N ATOM 276 CZ ARG A 17 4.859 -1.789 -10.832 1.00 0.00 C ATOM 277 NH1 ARG A 17 4.033 -1.537 -11.809 1.00 0.00 N ATOM 278 NH2 ARG A 17 6.020 -2.329 -11.083 1.00 0.00 N ATOM 0 H ARG A 17 1.242 -2.197 -5.189 1.00 0.00 H new ATOM 0 HA ARG A 17 3.498 -4.040 -4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.138 -4.117 -7.086 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.792 -3.022 -6.846 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.282 -1.058 -7.128 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.688 -2.099 -7.232 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.365 -3.261 -9.239 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.432 -1.777 -9.258 1.00 0.00 H new ATOM 0 HE ARG A 17 5.044 -0.791 -9.088 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.125 -1.115 -11.613 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.294 -1.762 -12.769 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.667 -2.526 -10.319 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.281 -2.554 -12.043 1.00 0.00 H new ATOM 292 N ASN A 18 4.127 -0.844 -5.074 1.00 0.00 N ATOM 293 CA ASN A 18 5.209 0.133 -4.784 1.00 0.00 C ATOM 294 C ASN A 18 5.496 0.134 -3.288 1.00 0.00 C ATOM 295 O ASN A 18 6.623 0.279 -2.861 1.00 0.00 O ATOM 296 CB ASN A 18 4.661 1.489 -5.233 1.00 0.00 C ATOM 297 CG ASN A 18 5.788 2.524 -5.220 1.00 0.00 C ATOM 298 OD1 ASN A 18 6.950 2.173 -5.174 1.00 0.00 O ATOM 299 ND2 ASN A 18 5.491 3.794 -5.261 1.00 0.00 N ATOM 0 H ASN A 18 3.247 -0.439 -5.394 1.00 0.00 H new ATOM 0 HA ASN A 18 6.141 -0.105 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.238 1.409 -6.234 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.855 1.805 -4.571 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.235 4.492 -5.254 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.515 4.089 -5.300 1.00 0.00 H new ATOM 306 N ILE A 19 4.484 -0.063 -2.487 1.00 0.00 N ATOM 307 CA ILE A 19 4.704 -0.113 -1.020 1.00 0.00 C ATOM 308 C ILE A 19 5.594 -1.306 -0.687 1.00 0.00 C ATOM 309 O ILE A 19 6.482 -1.220 0.137 1.00 0.00 O ATOM 310 CB ILE A 19 3.310 -0.281 -0.410 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.666 1.095 -0.227 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.424 -0.970 0.952 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.194 0.923 0.155 1.00 0.00 C ATOM 0 H ILE A 19 3.518 -0.191 -2.788 1.00 0.00 H new ATOM 0 HA ILE A 19 5.198 0.779 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 19 2.696 -0.889 -1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.191 1.654 0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.749 1.672 -1.148 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.430 -1.088 1.384 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.884 -1.950 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.039 -0.363 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.735 1.903 0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.674 0.381 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.123 0.362 1.087 1.00 0.00 H new ATOM 325 N LEU A 20 5.386 -2.418 -1.349 1.00 0.00 N ATOM 326 CA LEU A 20 6.251 -3.599 -1.091 1.00 0.00 C ATOM 327 C LEU A 20 7.661 -3.307 -1.597 1.00 0.00 C ATOM 328 O LEU A 20 8.639 -3.537 -0.914 1.00 0.00 O ATOM 329 CB LEU A 20 5.618 -4.742 -1.886 1.00 0.00 C ATOM 330 CG LEU A 20 4.299 -5.153 -1.232 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.535 -6.090 -2.170 1.00 0.00 C ATOM 332 CD2 LEU A 20 4.588 -5.878 0.087 1.00 0.00 C ATOM 0 H LEU A 20 4.659 -2.554 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 20 6.325 -3.845 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.443 -4.429 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.298 -5.593 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 20 3.698 -4.265 -1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.594 -6.383 -1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.330 -5.577 -3.109 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.136 -6.978 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.648 -6.172 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.188 -6.766 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.134 -5.212 0.756 1.00 0.00 H new ATOM 344 N ASN A 21 7.772 -2.770 -2.787 1.00 0.00 N ATOM 345 CA ASN A 21 9.117 -2.430 -3.323 1.00 0.00 C ATOM 346 C ASN A 21 9.786 -1.421 -2.395 1.00 0.00 C ATOM 347 O ASN A 21 10.974 -1.480 -2.146 1.00 0.00 O ATOM 348 CB ASN A 21 8.855 -1.809 -4.696 1.00 0.00 C ATOM 349 CG ASN A 21 8.883 -2.902 -5.766 1.00 0.00 C ATOM 350 OD1 ASN A 21 9.857 -3.618 -5.895 1.00 0.00 O ATOM 351 ND2 ASN A 21 7.850 -3.061 -6.547 1.00 0.00 N ATOM 0 H ASN A 21 6.990 -2.555 -3.405 1.00 0.00 H new ATOM 0 HA ASN A 21 9.775 -3.296 -3.396 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.888 -1.306 -4.701 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.609 -1.053 -4.914 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.860 -3.785 -7.265 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.032 -2.461 -6.440 1.00 0.00 H new ATOM 358 N GLU A 22 9.022 -0.507 -1.856 1.00 0.00 N ATOM 359 CA GLU A 22 9.603 0.487 -0.918 1.00 0.00 C ATOM 360 C GLU A 22 9.993 -0.208 0.381 1.00 0.00 C ATOM 361 O GLU A 22 11.043 0.043 0.942 1.00 0.00 O ATOM 362 CB GLU A 22 8.487 1.504 -0.671 1.00 0.00 C ATOM 363 CG GLU A 22 8.769 2.777 -1.472 1.00 0.00 C ATOM 364 CD GLU A 22 10.100 3.382 -1.019 1.00 0.00 C ATOM 365 OE1 GLU A 22 10.353 3.377 0.174 1.00 0.00 O ATOM 366 OE2 GLU A 22 10.841 3.837 -1.873 1.00 0.00 O ATOM 0 H GLU A 22 8.021 -0.409 -2.027 1.00 0.00 H new ATOM 0 HA GLU A 22 10.499 0.964 -1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.525 1.083 -0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.422 1.737 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.805 2.548 -2.537 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.963 3.496 -1.328 1.00 0.00 H new ATOM 373 N LEU A 23 9.171 -1.105 0.851 1.00 0.00 N ATOM 374 CA LEU A 23 9.515 -1.840 2.094 1.00 0.00 C ATOM 375 C LEU A 23 10.760 -2.688 1.850 1.00 0.00 C ATOM 376 O LEU A 23 11.626 -2.801 2.695 1.00 0.00 O ATOM 377 CB LEU A 23 8.306 -2.726 2.379 1.00 0.00 C ATOM 378 CG LEU A 23 7.433 -2.068 3.447 1.00 0.00 C ATOM 379 CD1 LEU A 23 8.246 -1.893 4.732 1.00 0.00 C ATOM 380 CD2 LEU A 23 6.964 -0.701 2.951 1.00 0.00 C ATOM 0 H LEU A 23 8.279 -1.358 0.427 1.00 0.00 H new ATOM 0 HA LEU A 23 9.730 -1.177 2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.730 -2.878 1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.634 -3.709 2.717 1.00 0.00 H new ATOM 0 HG LEU A 23 6.566 -2.698 3.647 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.625 -1.424 5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.581 -2.868 5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.112 -1.263 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.341 -0.232 3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.830 -0.070 2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.386 -0.825 2.035 1.00 0.00 H new ATOM 392 N GLN A 24 10.871 -3.260 0.681 1.00 0.00 N ATOM 393 CA GLN A 24 12.074 -4.073 0.362 1.00 0.00 C ATOM 394 C GLN A 24 13.290 -3.157 0.236 1.00 0.00 C ATOM 395 O GLN A 24 14.346 -3.434 0.767 1.00 0.00 O ATOM 396 CB GLN A 24 11.761 -4.738 -0.978 1.00 0.00 C ATOM 397 CG GLN A 24 12.353 -6.149 -0.999 1.00 0.00 C ATOM 398 CD GLN A 24 13.851 -6.068 -1.297 1.00 0.00 C ATOM 399 OE1 GLN A 24 14.315 -5.110 -1.881 1.00 0.00 O ATOM 400 NE2 GLN A 24 14.633 -7.042 -0.917 1.00 0.00 N ATOM 0 H GLN A 24 10.179 -3.198 -0.065 1.00 0.00 H new ATOM 0 HA GLN A 24 12.300 -4.810 1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.683 -4.782 -1.131 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.175 -4.147 -1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.188 -6.639 -0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.853 -6.754 -1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.243 -7.847 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.633 -6.998 -1.111 1.00 0.00 H new ATOM 409 N LYS A 25 13.143 -2.054 -0.451 1.00 0.00 N ATOM 410 CA LYS A 25 14.288 -1.109 -0.592 1.00 0.00 C ATOM 411 C LYS A 25 14.505 -0.356 0.715 1.00 0.00 C ATOM 412 O LYS A 25 15.567 0.178 0.966 1.00 0.00 O ATOM 413 CB LYS A 25 13.877 -0.145 -1.704 1.00 0.00 C ATOM 414 CG LYS A 25 14.031 -0.833 -3.060 1.00 0.00 C ATOM 415 CD LYS A 25 13.628 0.137 -4.172 1.00 0.00 C ATOM 416 CE LYS A 25 12.149 0.501 -4.023 1.00 0.00 C ATOM 417 NZ LYS A 25 11.853 1.390 -5.181 1.00 0.00 N ATOM 0 H LYS A 25 12.283 -1.768 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 25 15.221 -1.622 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.844 0.172 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.494 0.753 -1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 25 15.062 -1.156 -3.201 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.409 -1.727 -3.099 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.241 1.037 -4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.805 -0.317 -5.147 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.520 -0.389 -4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.961 1.009 -3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.855 1.682 -5.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.462 2.232 -5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.035 0.877 -6.067 1.00 0.00 H new ATOM 431 N ASP A 26 13.513 -0.318 1.554 1.00 0.00 N ATOM 432 CA ASP A 26 13.670 0.391 2.849 1.00 0.00 C ATOM 433 C ASP A 26 12.809 -0.279 3.924 1.00 0.00 C ATOM 434 O ASP A 26 11.911 0.325 4.479 1.00 0.00 O ATOM 435 CB ASP A 26 13.185 1.816 2.585 1.00 0.00 C ATOM 436 CG ASP A 26 14.252 2.811 3.044 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.374 2.705 2.577 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.930 3.663 3.856 1.00 0.00 O ATOM 0 H ASP A 26 12.601 -0.747 1.399 1.00 0.00 H new ATOM 0 HA ASP A 26 14.699 0.373 3.207 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.980 1.951 1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.251 1.998 3.116 1.00 0.00 H new ATOM 443 N GLY A 27 13.072 -1.522 4.220 1.00 0.00 N ATOM 444 CA GLY A 27 12.265 -2.229 5.254 1.00 0.00 C ATOM 445 C GLY A 27 12.247 -1.404 6.541 1.00 0.00 C ATOM 446 O GLY A 27 11.309 -1.460 7.313 1.00 0.00 O ATOM 0 H GLY A 27 13.811 -2.079 3.791 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.248 -2.383 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.687 -3.215 5.448 1.00 0.00 H new ATOM 450 N ARG A 28 13.274 -0.638 6.779 1.00 0.00 N ATOM 451 CA ARG A 28 13.315 0.191 8.019 1.00 0.00 C ATOM 452 C ARG A 28 12.412 1.418 7.869 1.00 0.00 C ATOM 453 O ARG A 28 12.827 2.537 8.097 1.00 0.00 O ATOM 454 CB ARG A 28 14.778 0.615 8.161 1.00 0.00 C ATOM 455 CG ARG A 28 15.147 1.574 7.027 1.00 0.00 C ATOM 456 CD ARG A 28 15.855 0.802 5.913 1.00 0.00 C ATOM 457 NE ARG A 28 17.052 1.622 5.581 1.00 0.00 N ATOM 458 CZ ARG A 28 17.637 1.485 4.424 1.00 0.00 C ATOM 459 NH1 ARG A 28 18.208 0.355 4.112 1.00 0.00 N ATOM 460 NH2 ARG A 28 17.650 2.478 3.578 1.00 0.00 N ATOM 0 H ARG A 28 14.087 -0.549 6.170 1.00 0.00 H new ATOM 0 HA ARG A 28 12.961 -0.356 8.893 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.935 1.098 9.125 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.425 -0.262 8.135 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.250 2.054 6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.795 2.366 7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.140 -0.197 6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.208 0.678 5.045 1.00 0.00 H new ATOM 0 HE ARG A 28 17.415 2.292 6.259 1.00 0.00 H new ATOM 0 HH11 ARG A 28 18.197 -0.422 4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.666 0.248 3.207 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.202 3.362 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.108 2.371 2.673 1.00 0.00 H new ATOM 474 N ILE A 29 11.181 1.217 7.487 1.00 0.00 N ATOM 475 CA ILE A 29 10.252 2.372 7.323 1.00 0.00 C ATOM 476 C ILE A 29 8.871 2.023 7.871 1.00 0.00 C ATOM 477 O ILE A 29 8.488 0.872 7.928 1.00 0.00 O ATOM 478 CB ILE A 29 10.186 2.615 5.815 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.337 3.857 5.536 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.554 1.403 5.129 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.452 4.235 4.059 1.00 0.00 C ATOM 0 H ILE A 29 10.778 0.303 7.281 1.00 0.00 H new ATOM 0 HA ILE A 29 10.592 3.255 7.864 1.00 0.00 H new ATOM 0 HB ILE A 29 11.193 2.767 5.428 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.295 3.663 5.792 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.670 4.686 6.161 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.507 1.577 4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.157 0.517 5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.547 1.250 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.847 5.120 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.494 4.447 3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.098 3.408 3.443 1.00 0.00 H new ATOM 493 N SER A 30 8.122 3.007 8.281 1.00 0.00 N ATOM 494 CA SER A 30 6.771 2.728 8.832 1.00 0.00 C ATOM 495 C SER A 30 5.695 2.990 7.767 1.00 0.00 C ATOM 496 O SER A 30 5.642 2.327 6.751 1.00 0.00 O ATOM 497 CB SER A 30 6.618 3.691 10.008 1.00 0.00 C ATOM 498 OG SER A 30 5.324 3.540 10.577 1.00 0.00 O ATOM 0 H SER A 30 8.388 3.991 8.258 1.00 0.00 H new ATOM 0 HA SER A 30 6.656 1.689 9.141 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.383 3.491 10.758 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.762 4.718 9.672 1.00 0.00 H new ATOM 0 HG SER A 30 5.225 4.156 11.332 1.00 0.00 H new ATOM 504 N ASN A 31 4.839 3.953 7.991 1.00 0.00 N ATOM 505 CA ASN A 31 3.772 4.250 6.990 1.00 0.00 C ATOM 506 C ASN A 31 3.885 5.694 6.509 1.00 0.00 C ATOM 507 O ASN A 31 3.835 5.965 5.331 1.00 0.00 O ATOM 508 CB ASN A 31 2.455 4.032 7.738 1.00 0.00 C ATOM 509 CG ASN A 31 2.362 5.015 8.906 1.00 0.00 C ATOM 510 OD1 ASN A 31 1.899 6.126 8.743 1.00 0.00 O ATOM 511 ND2 ASN A 31 2.789 4.651 10.085 1.00 0.00 N ATOM 0 H ASN A 31 4.833 4.545 8.822 1.00 0.00 H new ATOM 0 HA ASN A 31 3.847 3.617 6.106 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.612 4.174 7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.399 3.007 8.106 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.734 5.300 10.870 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.178 3.718 10.221 1.00 0.00 H new ATOM 518 N VAL A 32 4.049 6.627 7.407 1.00 0.00 N ATOM 519 CA VAL A 32 4.177 8.045 6.976 1.00 0.00 C ATOM 520 C VAL A 32 5.125 8.129 5.782 1.00 0.00 C ATOM 521 O VAL A 32 4.731 8.493 4.691 1.00 0.00 O ATOM 522 CB VAL A 32 4.760 8.777 8.184 1.00 0.00 C ATOM 523 CG1 VAL A 32 5.311 10.134 7.744 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.661 8.988 9.230 1.00 0.00 C ATOM 0 H VAL A 32 4.099 6.469 8.413 1.00 0.00 H new ATOM 0 HA VAL A 32 3.227 8.480 6.667 1.00 0.00 H new ATOM 0 HB VAL A 32 5.565 8.182 8.615 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.726 10.655 8.607 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.093 9.985 6.999 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.507 10.730 7.312 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.075 9.510 10.093 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.857 9.583 8.798 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.268 8.021 9.545 1.00 0.00 H new ATOM 534 N GLU A 33 6.360 7.751 5.964 1.00 0.00 N ATOM 535 CA GLU A 33 7.306 7.763 4.818 1.00 0.00 C ATOM 536 C GLU A 33 6.827 6.758 3.775 1.00 0.00 C ATOM 537 O GLU A 33 7.099 6.884 2.597 1.00 0.00 O ATOM 538 CB GLU A 33 8.652 7.339 5.403 1.00 0.00 C ATOM 539 CG GLU A 33 9.775 7.771 4.459 1.00 0.00 C ATOM 540 CD GLU A 33 10.433 9.045 4.994 1.00 0.00 C ATOM 541 OE1 GLU A 33 9.868 10.108 4.798 1.00 0.00 O ATOM 542 OE2 GLU A 33 11.491 8.934 5.591 1.00 0.00 O ATOM 0 H GLU A 33 6.752 7.436 6.852 1.00 0.00 H new ATOM 0 HA GLU A 33 7.378 8.737 4.333 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.793 7.791 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.676 6.258 5.544 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.516 6.976 4.371 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.376 7.947 3.460 1.00 0.00 H new ATOM 549 N LEU A 34 6.084 5.772 4.204 1.00 0.00 N ATOM 550 CA LEU A 34 5.546 4.765 3.251 1.00 0.00 C ATOM 551 C LEU A 34 4.362 5.362 2.493 1.00 0.00 C ATOM 552 O LEU A 34 3.926 4.841 1.489 1.00 0.00 O ATOM 553 CB LEU A 34 5.088 3.596 4.126 1.00 0.00 C ATOM 554 CG LEU A 34 5.509 2.277 3.477 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.086 1.110 4.373 1.00 0.00 C ATOM 556 CD2 LEU A 34 4.833 2.140 2.112 1.00 0.00 C ATOM 0 H LEU A 34 5.827 5.623 5.180 1.00 0.00 H new ATOM 0 HA LEU A 34 6.282 4.451 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.525 3.680 5.121 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.005 3.623 4.250 1.00 0.00 H new ATOM 0 HG LEU A 34 6.591 2.265 3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.386 0.169 3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.567 1.206 5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.004 1.123 4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.134 1.200 1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.751 2.152 2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.133 2.970 1.473 1.00 0.00 H new ATOM 568 N SER A 35 3.830 6.447 2.985 1.00 0.00 N ATOM 569 CA SER A 35 2.666 7.090 2.318 1.00 0.00 C ATOM 570 C SER A 35 3.137 8.086 1.251 1.00 0.00 C ATOM 571 O SER A 35 2.541 8.213 0.201 1.00 0.00 O ATOM 572 CB SER A 35 1.938 7.818 3.437 1.00 0.00 C ATOM 573 OG SER A 35 2.579 9.063 3.685 1.00 0.00 O ATOM 0 H SER A 35 4.156 6.919 3.829 1.00 0.00 H new ATOM 0 HA SER A 35 2.030 6.365 1.809 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.896 7.981 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.938 7.210 4.342 1.00 0.00 H new ATOM 0 HG SER A 35 3.516 8.906 3.927 1.00 0.00 H new ATOM 579 N LYS A 36 4.189 8.810 1.526 1.00 0.00 N ATOM 580 CA LYS A 36 4.680 9.820 0.539 1.00 0.00 C ATOM 581 C LYS A 36 5.602 9.168 -0.499 1.00 0.00 C ATOM 582 O LYS A 36 5.667 9.592 -1.635 1.00 0.00 O ATOM 583 CB LYS A 36 5.456 10.837 1.376 1.00 0.00 C ATOM 584 CG LYS A 36 4.473 11.786 2.069 1.00 0.00 C ATOM 585 CD LYS A 36 5.003 12.141 3.461 1.00 0.00 C ATOM 586 CE LYS A 36 3.968 11.741 4.518 1.00 0.00 C ATOM 587 NZ LYS A 36 2.708 12.420 4.103 1.00 0.00 N ATOM 0 H LYS A 36 4.730 8.747 2.389 1.00 0.00 H new ATOM 0 HA LYS A 36 3.862 10.277 -0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.066 10.323 2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.137 11.403 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.344 12.691 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.493 11.316 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.945 11.625 3.646 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.207 13.210 3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.839 10.659 4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.278 12.059 5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.201 12.757 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.935 13.229 3.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.107 11.749 3.583 1.00 0.00 H new ATOM 601 N ARG A 37 6.322 8.149 -0.117 1.00 0.00 N ATOM 602 CA ARG A 37 7.245 7.487 -1.085 1.00 0.00 C ATOM 603 C ARG A 37 6.453 6.835 -2.211 1.00 0.00 C ATOM 604 O ARG A 37 6.984 6.512 -3.254 1.00 0.00 O ATOM 605 CB ARG A 37 7.985 6.428 -0.269 1.00 0.00 C ATOM 606 CG ARG A 37 9.087 7.095 0.553 1.00 0.00 C ATOM 607 CD ARG A 37 9.960 6.019 1.207 1.00 0.00 C ATOM 608 NE ARG A 37 11.174 5.933 0.346 1.00 0.00 N ATOM 609 CZ ARG A 37 12.334 6.311 0.810 1.00 0.00 C ATOM 610 NH1 ARG A 37 12.682 7.568 0.752 1.00 0.00 N ATOM 611 NH2 ARG A 37 13.148 5.433 1.330 1.00 0.00 N ATOM 0 H ARG A 37 6.312 7.746 0.820 1.00 0.00 H new ATOM 0 HA ARG A 37 7.930 8.196 -1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.289 5.909 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.415 5.678 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.696 7.733 -0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.648 7.736 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.220 6.290 2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.440 5.062 1.253 1.00 0.00 H new ATOM 0 HE ARG A 37 11.098 5.578 -0.607 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.047 8.255 0.344 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.588 7.863 1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.878 4.450 1.374 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.054 5.730 1.692 1.00 0.00 H new ATOM 625 N VAL A 38 5.189 6.650 -2.013 1.00 0.00 N ATOM 626 CA VAL A 38 4.351 6.027 -3.078 1.00 0.00 C ATOM 627 C VAL A 38 3.410 7.068 -3.679 1.00 0.00 C ATOM 628 O VAL A 38 2.816 6.860 -4.718 1.00 0.00 O ATOM 629 CB VAL A 38 3.569 4.908 -2.387 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.448 3.660 -2.297 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.170 5.347 -0.979 1.00 0.00 C ATOM 0 H VAL A 38 4.690 6.901 -1.159 1.00 0.00 H new ATOM 0 HA VAL A 38 4.952 5.636 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 38 2.670 4.687 -2.963 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.895 2.860 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.732 3.342 -3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.345 3.888 -1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.614 4.546 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.066 5.570 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.545 6.238 -1.039 1.00 0.00 H new ATOM 641 N GLY A 39 3.300 8.203 -3.050 1.00 0.00 N ATOM 642 CA GLY A 39 2.434 9.283 -3.601 1.00 0.00 C ATOM 643 C GLY A 39 1.009 9.165 -3.043 1.00 0.00 C ATOM 644 O GLY A 39 0.040 9.333 -3.757 1.00 0.00 O ATOM 0 H GLY A 39 3.773 8.431 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.851 10.257 -3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.411 9.220 -4.689 1.00 0.00 H new ATOM 648 N LEU A 40 0.869 8.898 -1.773 1.00 0.00 N ATOM 649 CA LEU A 40 -0.504 8.796 -1.180 1.00 0.00 C ATOM 650 C LEU A 40 -0.479 9.148 0.301 1.00 0.00 C ATOM 651 O LEU A 40 0.562 9.175 0.927 1.00 0.00 O ATOM 652 CB LEU A 40 -0.918 7.335 -1.347 1.00 0.00 C ATOM 653 CG LEU A 40 0.258 6.430 -1.012 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.155 5.430 0.071 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.688 5.672 -2.267 1.00 0.00 C ATOM 0 H LEU A 40 1.638 8.746 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.195 9.483 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.761 7.109 -0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.249 7.155 -2.370 1.00 0.00 H new ATOM 0 HG LEU A 40 1.088 7.035 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.689 4.783 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.463 5.970 0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.986 4.824 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.531 5.023 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.144 5.068 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.984 6.383 -3.038 1.00 0.00 H new ATOM 667 N SER A 41 -1.623 9.369 0.881 1.00 0.00 N ATOM 668 CA SER A 41 -1.669 9.659 2.335 1.00 0.00 C ATOM 669 C SER A 41 -1.328 8.399 3.093 1.00 0.00 C ATOM 670 O SER A 41 -1.476 7.307 2.581 1.00 0.00 O ATOM 671 CB SER A 41 -3.104 10.080 2.620 1.00 0.00 C ATOM 672 OG SER A 41 -3.187 11.500 2.629 1.00 0.00 O ATOM 0 H SER A 41 -2.527 9.361 0.410 1.00 0.00 H new ATOM 0 HA SER A 41 -0.964 10.434 2.634 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.772 9.671 1.862 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.428 9.680 3.581 1.00 0.00 H new ATOM 0 HG SER A 41 -4.111 11.773 2.811 1.00 0.00 H new ATOM 678 N PRO A 42 -0.853 8.577 4.277 1.00 0.00 N ATOM 679 CA PRO A 42 -0.457 7.428 5.085 1.00 0.00 C ATOM 680 C PRO A 42 -1.686 6.697 5.615 1.00 0.00 C ATOM 681 O PRO A 42 -1.749 5.484 5.594 1.00 0.00 O ATOM 682 CB PRO A 42 0.351 8.042 6.217 1.00 0.00 C ATOM 683 CG PRO A 42 -0.150 9.450 6.334 1.00 0.00 C ATOM 684 CD PRO A 42 -0.646 9.853 4.964 1.00 0.00 C ATOM 0 HA PRO A 42 0.112 6.686 4.524 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.206 7.493 7.148 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.418 8.020 5.997 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.952 9.515 7.070 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.645 10.116 6.669 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.570 10.428 5.026 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.082 10.475 4.442 1.00 0.00 H new ATOM 692 N THR A 43 -2.671 7.417 6.079 1.00 0.00 N ATOM 693 CA THR A 43 -3.897 6.747 6.593 1.00 0.00 C ATOM 694 C THR A 43 -4.243 5.544 5.702 1.00 0.00 C ATOM 695 O THR A 43 -4.303 4.426 6.171 1.00 0.00 O ATOM 696 CB THR A 43 -4.993 7.820 6.535 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.034 8.516 7.774 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.353 7.165 6.276 1.00 0.00 C ATOM 0 H THR A 43 -2.679 8.436 6.124 1.00 0.00 H new ATOM 0 HA THR A 43 -3.775 6.362 7.605 1.00 0.00 H new ATOM 0 HB THR A 43 -4.771 8.516 5.726 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.732 9.203 7.740 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.125 7.933 6.236 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.324 6.630 5.327 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.579 6.465 7.080 1.00 0.00 H new ATOM 706 N PRO A 44 -4.429 5.814 4.434 1.00 0.00 N ATOM 707 CA PRO A 44 -4.737 4.737 3.471 1.00 0.00 C ATOM 708 C PRO A 44 -3.470 3.949 3.137 1.00 0.00 C ATOM 709 O PRO A 44 -3.489 2.738 3.058 1.00 0.00 O ATOM 710 CB PRO A 44 -5.245 5.477 2.244 1.00 0.00 C ATOM 711 CG PRO A 44 -4.630 6.844 2.330 1.00 0.00 C ATOM 712 CD PRO A 44 -4.383 7.132 3.796 1.00 0.00 C ATOM 0 HA PRO A 44 -5.460 4.017 3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.949 4.969 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.334 5.534 2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.697 6.882 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.294 7.593 1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.418 7.615 3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.142 7.799 4.204 1.00 0.00 H new ATOM 720 N CYS A 45 -2.358 4.621 2.952 1.00 0.00 N ATOM 721 CA CYS A 45 -1.098 3.883 2.647 1.00 0.00 C ATOM 722 C CYS A 45 -1.055 2.619 3.487 1.00 0.00 C ATOM 723 O CYS A 45 -0.785 1.540 2.997 1.00 0.00 O ATOM 724 CB CYS A 45 0.032 4.823 3.047 1.00 0.00 C ATOM 725 SG CYS A 45 1.621 4.031 2.699 1.00 0.00 S ATOM 0 H CYS A 45 -2.271 5.636 2.999 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.021 3.596 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.048 5.761 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.041 5.068 4.107 1.00 0.00 H new ATOM 0 HG CYS A 45 2.180 4.610 1.678 1.00 0.00 H new ATOM 731 N LEU A 46 -1.378 2.738 4.741 1.00 0.00 N ATOM 732 CA LEU A 46 -1.425 1.542 5.605 1.00 0.00 C ATOM 733 C LEU A 46 -2.541 0.637 5.116 1.00 0.00 C ATOM 734 O LEU A 46 -2.349 -0.537 4.899 1.00 0.00 O ATOM 735 CB LEU A 46 -1.726 2.076 6.997 1.00 0.00 C ATOM 736 CG LEU A 46 -0.585 2.992 7.434 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.135 4.377 7.783 1.00 0.00 C ATOM 738 CD2 LEU A 46 0.108 2.395 8.659 1.00 0.00 C ATOM 0 H LEU A 46 -1.612 3.617 5.202 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.501 0.963 5.597 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.669 2.623 6.995 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.838 1.251 7.701 1.00 0.00 H new ATOM 0 HG LEU A 46 0.132 3.086 6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.316 5.026 8.094 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.625 4.805 6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.856 4.288 8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.922 3.049 8.971 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.611 2.298 9.472 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.507 1.412 8.408 1.00 0.00 H new ATOM 750 N GLU A 47 -3.699 1.189 4.885 1.00 0.00 N ATOM 751 CA GLU A 47 -4.806 0.366 4.346 1.00 0.00 C ATOM 752 C GLU A 47 -4.281 -0.446 3.162 1.00 0.00 C ATOM 753 O GLU A 47 -4.590 -1.613 3.002 1.00 0.00 O ATOM 754 CB GLU A 47 -5.868 1.368 3.893 1.00 0.00 C ATOM 755 CG GLU A 47 -6.810 1.671 5.059 1.00 0.00 C ATOM 756 CD GLU A 47 -6.143 2.668 6.007 1.00 0.00 C ATOM 757 OE1 GLU A 47 -5.150 2.304 6.615 1.00 0.00 O ATOM 758 OE2 GLU A 47 -6.638 3.779 6.111 1.00 0.00 O ATOM 0 H GLU A 47 -3.922 2.171 5.047 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.214 -0.335 5.074 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.393 2.286 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.431 0.963 3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.749 2.080 4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.053 0.752 5.593 1.00 0.00 H new ATOM 765 N ARG A 48 -3.445 0.160 2.355 1.00 0.00 N ATOM 766 CA ARG A 48 -2.849 -0.573 1.204 1.00 0.00 C ATOM 767 C ARG A 48 -1.846 -1.605 1.730 1.00 0.00 C ATOM 768 O ARG A 48 -1.859 -2.765 1.347 1.00 0.00 O ATOM 769 CB ARG A 48 -2.135 0.505 0.370 1.00 0.00 C ATOM 770 CG ARG A 48 -3.067 1.709 0.181 1.00 0.00 C ATOM 771 CD ARG A 48 -3.666 1.677 -1.227 1.00 0.00 C ATOM 772 NE ARG A 48 -4.303 3.011 -1.404 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.475 3.105 -1.971 1.00 0.00 C ATOM 774 NH1 ARG A 48 -5.878 2.175 -2.792 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.242 4.128 -1.716 1.00 0.00 N ATOM 0 H ARG A 48 -3.151 1.133 2.447 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.590 -1.109 0.611 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.218 0.817 0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.848 0.098 -0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.862 1.687 0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.515 2.637 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -2.897 1.504 -1.980 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.396 0.874 -1.327 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.823 3.852 -1.082 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.277 1.375 -2.991 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.794 2.248 -3.235 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.926 4.855 -1.074 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.158 4.202 -2.159 1.00 0.00 H new ATOM 789 N VAL A 49 -0.994 -1.196 2.633 1.00 0.00 N ATOM 790 CA VAL A 49 -0.008 -2.144 3.211 1.00 0.00 C ATOM 791 C VAL A 49 -0.737 -3.240 3.992 1.00 0.00 C ATOM 792 O VAL A 49 -0.438 -4.410 3.865 1.00 0.00 O ATOM 793 CB VAL A 49 0.864 -1.288 4.148 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.595 -1.665 5.610 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.338 -1.537 3.827 1.00 0.00 C ATOM 0 H VAL A 49 -0.942 -0.243 2.993 1.00 0.00 H new ATOM 0 HA VAL A 49 0.591 -2.643 2.449 1.00 0.00 H new ATOM 0 HB VAL A 49 0.621 -0.236 4.001 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.217 -1.054 6.264 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.456 -1.492 5.843 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.832 -2.718 5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.961 -0.934 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.569 -2.592 3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.536 -1.263 2.791 1.00 0.00 H new ATOM 805 N ARG A 50 -1.696 -2.866 4.792 1.00 0.00 N ATOM 806 CA ARG A 50 -2.446 -3.881 5.570 1.00 0.00 C ATOM 807 C ARG A 50 -2.859 -5.019 4.652 1.00 0.00 C ATOM 808 O ARG A 50 -2.625 -6.178 4.935 1.00 0.00 O ATOM 809 CB ARG A 50 -3.674 -3.149 6.109 1.00 0.00 C ATOM 810 CG ARG A 50 -3.231 -1.910 6.888 1.00 0.00 C ATOM 811 CD ARG A 50 -3.405 -2.161 8.386 1.00 0.00 C ATOM 812 NE ARG A 50 -4.822 -2.592 8.538 1.00 0.00 N ATOM 813 CZ ARG A 50 -5.775 -1.701 8.583 1.00 0.00 C ATOM 814 NH1 ARG A 50 -5.518 -0.452 8.300 1.00 0.00 N ATOM 815 NH2 ARG A 50 -6.988 -2.058 8.906 1.00 0.00 N ATOM 0 H ARG A 50 -1.990 -1.900 4.938 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.854 -4.312 6.377 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.328 -2.859 5.286 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.250 -3.811 6.756 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.189 -1.681 6.665 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.820 -1.045 6.582 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.718 -2.929 8.741 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.202 -1.260 8.964 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.048 -3.584 8.607 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.571 -0.172 8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.264 0.243 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.192 -3.034 9.123 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.732 -1.361 8.941 1.00 0.00 H new ATOM 829 N ARG A 51 -3.439 -4.699 3.534 1.00 0.00 N ATOM 830 CA ARG A 51 -3.827 -5.767 2.577 1.00 0.00 C ATOM 831 C ARG A 51 -2.623 -6.665 2.326 1.00 0.00 C ATOM 832 O ARG A 51 -2.723 -7.876 2.320 1.00 0.00 O ATOM 833 CB ARG A 51 -4.226 -5.036 1.294 1.00 0.00 C ATOM 834 CG ARG A 51 -4.369 -6.050 0.155 1.00 0.00 C ATOM 835 CD ARG A 51 -3.029 -6.195 -0.573 1.00 0.00 C ATOM 836 NE ARG A 51 -3.197 -5.427 -1.838 1.00 0.00 N ATOM 837 CZ ARG A 51 -4.148 -5.746 -2.673 1.00 0.00 C ATOM 838 NH1 ARG A 51 -3.993 -6.758 -3.482 1.00 0.00 N ATOM 839 NH2 ARG A 51 -5.253 -5.054 -2.699 1.00 0.00 N ATOM 0 H ARG A 51 -3.661 -3.747 3.241 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.640 -6.391 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.166 -4.504 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.474 -4.289 1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.686 -7.015 0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.140 -5.723 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.209 -5.797 0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.799 -7.241 -0.773 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.569 -4.652 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.129 -7.299 -3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.736 -7.008 -4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.374 -4.263 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.996 -5.304 -3.352 1.00 0.00 H new ATOM 853 N LEU A 52 -1.470 -6.075 2.145 1.00 0.00 N ATOM 854 CA LEU A 52 -0.244 -6.891 1.925 1.00 0.00 C ATOM 855 C LEU A 52 0.092 -7.680 3.195 1.00 0.00 C ATOM 856 O LEU A 52 0.858 -8.624 3.169 1.00 0.00 O ATOM 857 CB LEU A 52 0.855 -5.874 1.620 1.00 0.00 C ATOM 858 CG LEU A 52 0.512 -5.124 0.333 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.508 -3.982 0.126 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.590 -6.088 -0.855 1.00 0.00 C ATOM 0 H LEU A 52 -1.327 -5.065 2.140 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.363 -7.615 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.955 -5.171 2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.814 -6.380 1.514 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.497 -4.718 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.263 -3.447 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.455 -3.295 0.971 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.517 -4.388 0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.346 -5.554 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.599 -6.494 -0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.119 -6.903 -0.709 1.00 0.00 H new ATOM 872 N GLU A 53 -0.474 -7.295 4.308 1.00 0.00 N ATOM 873 CA GLU A 53 -0.189 -8.012 5.586 1.00 0.00 C ATOM 874 C GLU A 53 -0.981 -9.323 5.655 1.00 0.00 C ATOM 875 O GLU A 53 -0.420 -10.396 5.743 1.00 0.00 O ATOM 876 CB GLU A 53 -0.655 -7.052 6.683 1.00 0.00 C ATOM 877 CG GLU A 53 0.511 -6.739 7.622 1.00 0.00 C ATOM 878 CD GLU A 53 -0.001 -6.662 9.062 1.00 0.00 C ATOM 879 OE1 GLU A 53 -0.430 -7.683 9.572 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.045 -5.582 9.629 1.00 0.00 O ATOM 0 H GLU A 53 -1.123 -6.512 4.388 1.00 0.00 H new ATOM 0 HA GLU A 53 0.864 -8.275 5.684 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.033 -6.132 6.238 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.477 -7.497 7.244 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.277 -7.510 7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.977 -5.795 7.339 1.00 0.00 H new ATOM 887 N ARG A 54 -2.284 -9.240 5.627 1.00 0.00 N ATOM 888 CA ARG A 54 -3.115 -10.477 5.704 1.00 0.00 C ATOM 889 C ARG A 54 -2.630 -11.518 4.689 1.00 0.00 C ATOM 890 O ARG A 54 -2.757 -12.708 4.900 1.00 0.00 O ATOM 891 CB ARG A 54 -4.532 -10.018 5.364 1.00 0.00 C ATOM 892 CG ARG A 54 -4.493 -9.103 4.139 1.00 0.00 C ATOM 893 CD ARG A 54 -5.863 -9.102 3.460 1.00 0.00 C ATOM 894 NE ARG A 54 -5.998 -10.460 2.867 1.00 0.00 N ATOM 895 CZ ARG A 54 -7.095 -10.793 2.245 1.00 0.00 C ATOM 896 NH1 ARG A 54 -8.181 -10.089 2.414 1.00 0.00 N ATOM 897 NH2 ARG A 54 -7.106 -11.831 1.455 1.00 0.00 N ATOM 0 H ARG A 54 -2.809 -8.369 5.554 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.058 -10.949 6.685 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.167 -10.881 5.166 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.968 -9.489 6.212 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.222 -8.090 4.437 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.729 -9.445 3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.659 -8.903 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.924 -8.329 2.694 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.233 -11.130 2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.172 -9.278 3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.039 -10.350 1.927 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.257 -12.381 1.324 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.963 -12.092 0.968 1.00 0.00 H new ATOM 911 N GLN A 55 -2.078 -11.081 3.590 1.00 0.00 N ATOM 912 CA GLN A 55 -1.592 -12.052 2.565 1.00 0.00 C ATOM 913 C GLN A 55 -0.198 -12.568 2.937 1.00 0.00 C ATOM 914 O GLN A 55 0.475 -13.199 2.144 1.00 0.00 O ATOM 915 CB GLN A 55 -1.538 -11.257 1.261 1.00 0.00 C ATOM 916 CG GLN A 55 -0.607 -10.062 1.435 1.00 0.00 C ATOM 917 CD GLN A 55 0.023 -9.706 0.087 1.00 0.00 C ATOM 918 OE1 GLN A 55 -0.549 -8.807 -0.669 1.00 0.00 O flip ATOM 919 NE2 GLN A 55 1.043 -10.251 -0.285 1.00 0.00 N flip ATOM 0 H GLN A 55 -1.942 -10.097 3.357 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.240 -12.925 2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.184 -11.892 0.449 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.537 -10.917 0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.162 -9.209 1.826 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.171 -10.296 2.162 1.00 0.00 H new ATOM 0 HE21 GLN A 55 1.490 -10.953 0.305 1.00 0.00 H new ATOM 0 HE22 GLN A 55 1.452 -10.007 -1.187 1.00 0.00 H new ATOM 928 N GLY A 56 0.239 -12.312 4.140 1.00 0.00 N ATOM 929 CA GLY A 56 1.585 -12.795 4.566 1.00 0.00 C ATOM 930 C GLY A 56 2.665 -12.133 3.707 1.00 0.00 C ATOM 931 O GLY A 56 3.505 -12.796 3.130 1.00 0.00 O ATOM 0 H GLY A 56 -0.278 -11.789 4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.750 -12.562 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.641 -13.879 4.467 1.00 0.00 H new ATOM 935 N PHE A 57 2.654 -10.831 3.621 1.00 0.00 N ATOM 936 CA PHE A 57 3.685 -10.128 2.802 1.00 0.00 C ATOM 937 C PHE A 57 4.303 -8.981 3.604 1.00 0.00 C ATOM 938 O PHE A 57 5.054 -8.181 3.082 1.00 0.00 O ATOM 939 CB PHE A 57 2.925 -9.583 1.593 1.00 0.00 C ATOM 940 CG PHE A 57 3.533 -10.133 0.325 1.00 0.00 C ATOM 941 CD1 PHE A 57 3.661 -11.518 0.153 1.00 0.00 C ATOM 942 CD2 PHE A 57 3.963 -9.261 -0.681 1.00 0.00 C ATOM 943 CE1 PHE A 57 4.221 -12.028 -1.024 1.00 0.00 C ATOM 944 CE2 PHE A 57 4.523 -9.771 -1.858 1.00 0.00 C ATOM 945 CZ PHE A 57 4.652 -11.154 -2.030 1.00 0.00 C ATOM 0 H PHE A 57 1.977 -10.223 4.082 1.00 0.00 H new ATOM 0 HA PHE A 57 4.501 -10.789 2.509 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.873 -9.862 1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 57 2.966 -8.494 1.586 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.328 -12.192 0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 57 3.863 -8.194 -0.549 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.321 -13.095 -1.156 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.856 -9.097 -2.634 1.00 0.00 H new ATOM 0 HZ PHE A 57 5.084 -11.547 -2.938 1.00 0.00 H new ATOM 955 N ILE A 58 3.992 -8.895 4.867 1.00 0.00 N ATOM 956 CA ILE A 58 4.559 -7.797 5.703 1.00 0.00 C ATOM 957 C ILE A 58 4.918 -8.321 7.095 1.00 0.00 C ATOM 958 O ILE A 58 4.537 -7.756 8.099 1.00 0.00 O ATOM 959 CB ILE A 58 3.451 -6.745 5.794 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.718 -6.644 4.450 1.00 0.00 C ATOM 961 CG2 ILE A 58 4.067 -5.390 6.137 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.652 -6.039 3.399 1.00 0.00 C ATOM 0 H ILE A 58 3.370 -9.537 5.358 1.00 0.00 H new ATOM 0 HA ILE A 58 5.473 -7.386 5.273 1.00 0.00 H new ATOM 0 HB ILE A 58 2.742 -7.035 6.570 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.386 -7.632 4.130 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.826 -6.027 4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.280 -4.639 6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.585 -5.457 7.094 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.776 -5.106 5.360 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.129 -5.968 2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.962 -5.044 3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.531 -6.674 3.285 1.00 0.00 H new