USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 29 ASN : amide:sc= 0.184 K(o=-0.65,f=-2.8!) USER MOD Set 1.2: A 36 GLN : amide:sc= -0.832 K(o=-0.65,f=-3.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00759 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0677 F(o=-3.5!,f=-0.068) USER MOD Single : A 24 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.624 X(o=-0.62,f=-0.5) USER MOD Single : A 31 SER OG : rot 180:sc= -0.876 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -165:sc= -0.0263 (180deg=-0.226) USER MOD Single : A 40 MET CE :methyl -121:sc= -4.04! (180deg=-5.19!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -65:sc= 0.0635 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.0175 F(o=-0.53,f=-0.018) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.197 F(o=-0.77,f=-0.2) USER MOD Single : A 58 THR OG1 : rot 77:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.049 -1.169 -7.845 1.00 0.00 N ATOM 208 CA THR A 15 -7.280 -0.636 -7.274 1.00 0.00 C ATOM 209 C THR A 15 -7.012 0.064 -5.947 1.00 0.00 C ATOM 210 O THR A 15 -5.864 0.188 -5.520 1.00 0.00 O ATOM 211 CB THR A 15 -8.325 -1.746 -7.055 1.00 0.00 C ATOM 212 OG1 THR A 15 -8.033 -2.463 -5.851 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.347 -2.709 -8.233 1.00 0.00 C ATOM 0 HA THR A 15 -7.674 0.086 -7.989 1.00 0.00 H new ATOM 0 HB THR A 15 -9.306 -1.279 -6.970 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.703 -3.166 -5.718 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.093 -3.484 -8.055 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.599 -2.165 -9.143 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.365 -3.169 -8.345 1.00 0.00 H new ATOM 221 N ASP A 16 -8.078 0.519 -5.298 1.00 0.00 N ATOM 222 CA ASP A 16 -7.958 1.205 -4.016 1.00 0.00 C ATOM 223 C ASP A 16 -7.779 0.204 -2.879 1.00 0.00 C ATOM 224 O ASP A 16 -7.017 0.444 -1.942 1.00 0.00 O ATOM 225 CB ASP A 16 -9.192 2.072 -3.760 1.00 0.00 C ATOM 226 CG ASP A 16 -9.142 3.386 -4.514 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.572 3.412 -5.625 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.671 4.390 -3.992 1.00 0.00 O ATOM 0 H ASP A 16 -9.035 0.425 -5.638 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.076 1.845 -4.055 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.086 1.522 -4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.277 2.272 -2.692 1.00 0.00 H new ATOM 233 N ASP A 17 -8.487 -0.916 -2.967 1.00 0.00 N ATOM 234 CA ASP A 17 -8.407 -1.954 -1.945 1.00 0.00 C ATOM 235 C ASP A 17 -7.044 -2.639 -1.972 1.00 0.00 C ATOM 236 O ASP A 17 -6.616 -3.227 -0.980 1.00 0.00 O ATOM 237 CB ASP A 17 -9.515 -2.988 -2.150 1.00 0.00 C ATOM 238 CG ASP A 17 -10.841 -2.351 -2.517 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.064 -2.095 -3.718 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.656 -2.108 -1.602 1.00 0.00 O ATOM 0 H ASP A 17 -9.123 -1.129 -3.735 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.537 -1.482 -0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.219 -3.682 -2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.636 -3.572 -1.238 1.00 0.00 H new ATOM 245 N GLN A 18 -6.369 -2.557 -3.114 1.00 0.00 N ATOM 246 CA GLN A 18 -5.055 -3.171 -3.269 1.00 0.00 C ATOM 247 C GLN A 18 -3.949 -2.196 -2.878 1.00 0.00 C ATOM 248 O GLN A 18 -3.008 -2.560 -2.171 1.00 0.00 O ATOM 249 CB GLN A 18 -4.854 -3.636 -4.713 1.00 0.00 C ATOM 250 CG GLN A 18 -5.710 -4.834 -5.090 1.00 0.00 C ATOM 251 CD GLN A 18 -5.765 -5.063 -6.588 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.726 -4.630 -7.292 1.00 0.00 O flip ATOM 253 NE2 GLN A 18 -6.732 -5.622 -7.107 1.00 0.00 N flip ATOM 0 H GLN A 18 -6.709 -2.072 -3.944 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.004 -4.034 -2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.082 -2.810 -5.387 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.804 -3.889 -4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.314 -5.726 -4.604 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.721 -4.687 -4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.509 -5.939 -6.528 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.755 -5.768 -8.116 1.00 0.00 H new ATOM 262 N LEU A 19 -4.068 -0.957 -3.342 1.00 0.00 N ATOM 263 CA LEU A 19 -3.078 0.071 -3.040 1.00 0.00 C ATOM 264 C LEU A 19 -2.881 0.213 -1.534 1.00 0.00 C ATOM 265 O LEU A 19 -1.756 0.158 -1.037 1.00 0.00 O ATOM 266 CB LEU A 19 -3.508 1.412 -3.638 1.00 0.00 C ATOM 267 CG LEU A 19 -2.679 2.628 -3.224 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.269 2.529 -3.784 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.350 3.913 -3.687 1.00 0.00 C ATOM 0 H LEU A 19 -4.840 -0.640 -3.929 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.130 -0.231 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.477 1.329 -4.724 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.547 1.594 -3.361 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.615 2.647 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.694 3.403 -3.479 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.789 1.628 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.312 2.485 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.746 4.768 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.445 3.903 -4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.340 3.989 -3.237 1.00 0.00 H new ATOM 281 N ARG A 20 -3.983 0.393 -0.813 1.00 0.00 N ATOM 282 CA ARG A 20 -3.932 0.541 0.636 1.00 0.00 C ATOM 283 C ARG A 20 -2.937 -0.441 1.248 1.00 0.00 C ATOM 284 O ARG A 20 -2.109 -0.066 2.079 1.00 0.00 O ATOM 285 CB ARG A 20 -5.319 0.323 1.242 1.00 0.00 C ATOM 286 CG ARG A 20 -5.887 -1.062 0.980 1.00 0.00 C ATOM 287 CD ARG A 20 -7.294 -1.203 1.541 1.00 0.00 C ATOM 288 NE ARG A 20 -7.286 -1.493 2.972 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.329 -1.287 3.769 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.456 -0.792 3.277 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.245 -1.576 5.061 1.00 0.00 N ATOM 0 H ARG A 20 -4.922 0.440 -1.209 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.601 1.555 0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.266 0.487 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.004 1.069 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.901 -1.254 -0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.238 -1.814 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.850 -0.283 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.817 -2.000 1.012 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.434 -1.874 3.382 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.524 -0.568 2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.255 -0.635 3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.379 -1.957 5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.046 -1.418 5.672 1.00 0.00 H new ATOM 305 N VAL A 21 -3.025 -1.701 0.833 1.00 0.00 N ATOM 306 CA VAL A 21 -2.134 -2.737 1.339 1.00 0.00 C ATOM 307 C VAL A 21 -0.673 -2.340 1.161 1.00 0.00 C ATOM 308 O VAL A 21 0.152 -2.549 2.052 1.00 0.00 O ATOM 309 CB VAL A 21 -2.379 -4.083 0.632 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.364 -5.120 1.090 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.799 -4.567 0.885 1.00 0.00 C ATOM 0 H VAL A 21 -3.705 -2.028 0.147 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.350 -2.849 2.401 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.255 -3.938 -0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.553 -6.064 0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.358 -4.774 0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.453 -5.265 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.955 -5.519 0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.954 -4.697 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.507 -3.832 0.502 1.00 0.00 H new ATOM 321 N LEU A 22 -0.358 -1.765 0.005 1.00 0.00 N ATOM 322 CA LEU A 22 1.005 -1.338 -0.291 1.00 0.00 C ATOM 323 C LEU A 22 1.371 -0.094 0.512 1.00 0.00 C ATOM 324 O LEU A 22 2.542 0.138 0.817 1.00 0.00 O ATOM 325 CB LEU A 22 1.158 -1.056 -1.787 1.00 0.00 C ATOM 326 CG LEU A 22 0.484 -2.053 -2.730 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.420 -1.493 -4.142 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.221 -3.385 -2.714 1.00 0.00 C ATOM 0 H LEU A 22 -1.028 -1.584 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 22 1.682 -2.144 -0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.756 -0.064 -1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.222 -1.025 -2.024 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.535 -2.221 -2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.063 -2.217 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.153 -0.566 -4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.430 -1.295 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.727 -4.082 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.251 -3.235 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.213 -3.793 -1.703 1.00 0.00 H new ATOM 340 N ARG A 23 0.364 0.702 0.854 1.00 0.00 N ATOM 341 CA ARG A 23 0.580 1.922 1.623 1.00 0.00 C ATOM 342 C ARG A 23 0.859 1.599 3.088 1.00 0.00 C ATOM 343 O ARG A 23 1.786 2.143 3.687 1.00 0.00 O ATOM 344 CB ARG A 23 -0.638 2.841 1.515 1.00 0.00 C ATOM 345 CG ARG A 23 -0.815 3.460 0.139 1.00 0.00 C ATOM 346 CD ARG A 23 0.048 4.701 -0.029 1.00 0.00 C ATOM 347 NE ARG A 23 -0.551 5.664 -0.949 1.00 0.00 N ATOM 348 CZ ARG A 23 -0.283 6.964 -0.929 1.00 0.00 C ATOM 349 NH1 ARG A 23 0.571 7.455 -0.040 1.00 0.00 N ATOM 350 NH2 ARG A 23 -0.868 7.777 -1.799 1.00 0.00 N ATOM 0 H ARG A 23 -0.610 0.524 0.611 1.00 0.00 H new ATOM 0 HA ARG A 23 1.450 2.433 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.534 2.273 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.548 3.638 2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.555 2.729 -0.626 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.863 3.721 -0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.198 5.172 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.032 4.411 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.212 5.319 -1.645 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.023 6.833 0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.775 8.454 -0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.525 7.403 -2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.661 8.776 -1.783 1.00 0.00 H new ATOM 364 N GLN A 24 0.050 0.711 3.657 1.00 0.00 N ATOM 365 CA GLN A 24 0.210 0.317 5.052 1.00 0.00 C ATOM 366 C GLN A 24 1.653 -0.084 5.342 1.00 0.00 C ATOM 367 O GLN A 24 2.234 0.333 6.345 1.00 0.00 O ATOM 368 CB GLN A 24 -0.731 -0.841 5.388 1.00 0.00 C ATOM 369 CG GLN A 24 -2.198 -0.519 5.157 1.00 0.00 C ATOM 370 CD GLN A 24 -3.118 -1.288 6.086 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.682 -1.823 7.106 1.00 0.00 O ATOM 372 NE2 GLN A 24 -4.398 -1.347 5.737 1.00 0.00 N ATOM 0 H GLN A 24 -0.722 0.251 3.174 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.042 1.174 5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.458 -1.707 4.785 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.589 -1.122 6.431 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.358 0.550 5.297 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.458 -0.748 4.123 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.715 -0.889 4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.064 -1.851 6.323 1.00 0.00 H new ATOM 381 N TYR A 25 2.225 -0.895 4.460 1.00 0.00 N ATOM 382 CA TYR A 25 3.599 -1.355 4.623 1.00 0.00 C ATOM 383 C TYR A 25 4.585 -0.206 4.430 1.00 0.00 C ATOM 384 O TYR A 25 5.661 -0.189 5.027 1.00 0.00 O ATOM 385 CB TYR A 25 3.906 -2.477 3.630 1.00 0.00 C ATOM 386 CG TYR A 25 3.495 -3.847 4.118 1.00 0.00 C ATOM 387 CD1 TYR A 25 4.368 -4.633 4.859 1.00 0.00 C ATOM 388 CD2 TYR A 25 2.232 -4.356 3.840 1.00 0.00 C ATOM 389 CE1 TYR A 25 3.998 -5.886 5.307 1.00 0.00 C ATOM 390 CE2 TYR A 25 1.852 -5.607 4.285 1.00 0.00 C ATOM 391 CZ TYR A 25 2.738 -6.369 5.017 1.00 0.00 C ATOM 392 OH TYR A 25 2.364 -7.616 5.463 1.00 0.00 O ATOM 0 H TYR A 25 1.759 -1.248 3.624 1.00 0.00 H new ATOM 0 HA TYR A 25 3.708 -1.738 5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.396 -2.268 2.689 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.975 -2.481 3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.354 -4.258 5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.536 -3.763 3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.690 -6.484 5.881 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.866 -5.986 4.061 1.00 0.00 H new ATOM 0 HH TYR A 25 1.447 -7.805 5.175 1.00 0.00 H new ATOM 402 N PHE A 26 4.208 0.753 3.591 1.00 0.00 N ATOM 403 CA PHE A 26 5.057 1.907 3.318 1.00 0.00 C ATOM 404 C PHE A 26 5.486 2.587 4.615 1.00 0.00 C ATOM 405 O PHE A 26 6.677 2.709 4.900 1.00 0.00 O ATOM 406 CB PHE A 26 4.322 2.908 2.424 1.00 0.00 C ATOM 407 CG PHE A 26 5.237 3.868 1.720 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.347 3.409 1.030 1.00 0.00 C ATOM 409 CD2 PHE A 26 4.988 5.231 1.749 1.00 0.00 C ATOM 410 CE1 PHE A 26 7.192 4.290 0.381 1.00 0.00 C ATOM 411 CE2 PHE A 26 5.829 6.117 1.102 1.00 0.00 C ATOM 412 CZ PHE A 26 6.932 5.646 0.418 1.00 0.00 C ATOM 0 H PHE A 26 3.320 0.754 3.088 1.00 0.00 H new ATOM 0 HA PHE A 26 5.949 1.555 2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.741 2.361 1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.613 3.472 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.555 2.350 0.999 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.127 5.605 2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.054 3.919 -0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.623 7.177 1.132 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.591 6.337 -0.087 1.00 0.00 H new ATOM 422 N ASP A 27 4.506 3.027 5.396 1.00 0.00 N ATOM 423 CA ASP A 27 4.780 3.695 6.664 1.00 0.00 C ATOM 424 C ASP A 27 5.738 2.868 7.517 1.00 0.00 C ATOM 425 O ASP A 27 6.704 3.395 8.070 1.00 0.00 O ATOM 426 CB ASP A 27 3.479 3.939 7.428 1.00 0.00 C ATOM 427 CG ASP A 27 3.721 4.383 8.857 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.152 3.543 9.675 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.481 5.571 9.158 1.00 0.00 O ATOM 0 H ASP A 27 3.515 2.934 5.174 1.00 0.00 H new ATOM 0 HA ASP A 27 5.250 4.654 6.447 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.893 4.698 6.909 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.886 3.025 7.430 1.00 0.00 H new ATOM 434 N ILE A 28 5.464 1.572 7.618 1.00 0.00 N ATOM 435 CA ILE A 28 6.301 0.674 8.403 1.00 0.00 C ATOM 436 C ILE A 28 7.733 0.657 7.879 1.00 0.00 C ATOM 437 O ILE A 28 8.687 0.586 8.651 1.00 0.00 O ATOM 438 CB ILE A 28 5.747 -0.763 8.396 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.332 -0.791 8.979 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.666 -1.690 9.177 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.462 -1.886 8.403 1.00 0.00 C ATOM 0 H ILE A 28 4.669 1.121 7.166 1.00 0.00 H new ATOM 0 HA ILE A 28 6.295 1.052 9.425 1.00 0.00 H new ATOM 0 HB ILE A 28 5.702 -1.113 7.365 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.396 -0.919 10.060 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.855 0.173 8.800 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.260 -2.702 9.162 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.656 -1.690 8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.741 -1.344 10.208 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.474 -1.845 8.862 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.368 -1.747 7.326 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.916 -2.856 8.605 1.00 0.00 H new ATOM 453 N ASN A 29 7.874 0.725 6.559 1.00 0.00 N ATOM 454 CA ASN A 29 9.190 0.719 5.930 1.00 0.00 C ATOM 455 C ASN A 29 9.130 1.342 4.538 1.00 0.00 C ATOM 456 O ASN A 29 8.274 0.993 3.727 1.00 0.00 O ATOM 457 CB ASN A 29 9.728 -0.710 5.838 1.00 0.00 C ATOM 458 CG ASN A 29 8.701 -1.681 5.289 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.796 -2.115 6.002 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.836 -2.026 4.013 1.00 0.00 N ATOM 0 H ASN A 29 7.094 0.785 5.905 1.00 0.00 H new ATOM 0 HA ASN A 29 9.863 1.314 6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.612 -0.722 5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.044 -1.041 6.827 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.174 -2.675 3.587 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.601 -1.642 3.459 1.00 0.00 H new ATOM 467 N ASN A 30 10.046 2.267 4.270 1.00 0.00 N ATOM 468 CA ASN A 30 10.099 2.938 2.976 1.00 0.00 C ATOM 469 C ASN A 30 9.777 1.966 1.845 1.00 0.00 C ATOM 470 O ASN A 30 8.719 2.051 1.222 1.00 0.00 O ATOM 471 CB ASN A 30 11.480 3.557 2.755 1.00 0.00 C ATOM 472 CG ASN A 30 12.100 4.063 4.043 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.253 3.759 4.351 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.336 4.839 4.803 1.00 0.00 N ATOM 0 H ASN A 30 10.761 2.569 4.931 1.00 0.00 H new ATOM 0 HA ASN A 30 9.350 3.730 2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.140 2.815 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.396 4.381 2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.699 5.209 5.681 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.386 5.065 4.508 1.00 0.00 H new ATOM 481 N SER A 31 10.698 1.044 1.586 1.00 0.00 N ATOM 482 CA SER A 31 10.515 0.057 0.528 1.00 0.00 C ATOM 483 C SER A 31 10.404 -1.349 1.109 1.00 0.00 C ATOM 484 O SER A 31 11.084 -1.705 2.072 1.00 0.00 O ATOM 485 CB SER A 31 11.677 0.121 -0.465 1.00 0.00 C ATOM 486 OG SER A 31 11.310 -0.433 -1.717 1.00 0.00 O ATOM 0 H SER A 31 11.578 0.960 2.094 1.00 0.00 H new ATOM 0 HA SER A 31 9.587 0.289 0.006 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.988 1.157 -0.599 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.534 -0.419 -0.062 1.00 0.00 H new ATOM 0 HG SER A 31 12.069 -0.378 -2.334 1.00 0.00 H new ATOM 492 N PRO A 32 9.527 -2.169 0.511 1.00 0.00 N ATOM 493 CA PRO A 32 9.306 -3.549 0.951 1.00 0.00 C ATOM 494 C PRO A 32 10.500 -4.450 0.654 1.00 0.00 C ATOM 495 O PRO A 32 11.371 -4.101 -0.142 1.00 0.00 O ATOM 496 CB PRO A 32 8.088 -3.990 0.137 1.00 0.00 C ATOM 497 CG PRO A 32 8.114 -3.131 -1.080 1.00 0.00 C ATOM 498 CD PRO A 32 8.684 -1.811 -0.642 1.00 0.00 C ATOM 0 HA PRO A 32 9.161 -3.615 2.029 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.147 -5.047 -0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.165 -3.852 0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.726 -3.580 -1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.112 -3.006 -1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.266 -1.342 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.900 -1.107 -0.363 1.00 0.00 H new ATOM 506 N SER A 33 10.534 -5.612 1.300 1.00 0.00 N ATOM 507 CA SER A 33 11.623 -6.562 1.107 1.00 0.00 C ATOM 508 C SER A 33 11.136 -7.804 0.366 1.00 0.00 C ATOM 509 O SER A 33 9.955 -8.144 0.415 1.00 0.00 O ATOM 510 CB SER A 33 12.224 -6.962 2.456 1.00 0.00 C ATOM 511 OG SER A 33 11.220 -7.423 3.345 1.00 0.00 O ATOM 0 H SER A 33 9.820 -5.918 1.961 1.00 0.00 H new ATOM 0 HA SER A 33 12.391 -6.078 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.970 -7.743 2.308 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.739 -6.108 2.896 1.00 0.00 H new ATOM 0 HG SER A 33 11.630 -7.674 4.199 1.00 0.00 H new ATOM 517 N GLU A 34 12.057 -8.475 -0.319 1.00 0.00 N ATOM 518 CA GLU A 34 11.721 -9.678 -1.071 1.00 0.00 C ATOM 519 C GLU A 34 10.701 -10.525 -0.316 1.00 0.00 C ATOM 520 O GLU A 34 9.933 -11.274 -0.919 1.00 0.00 O ATOM 521 CB GLU A 34 12.981 -10.502 -1.346 1.00 0.00 C ATOM 522 CG GLU A 34 13.712 -10.092 -2.613 1.00 0.00 C ATOM 523 CD GLU A 34 14.579 -11.203 -3.173 1.00 0.00 C ATOM 524 OE1 GLU A 34 14.032 -12.282 -3.484 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.803 -10.994 -3.299 1.00 0.00 O ATOM 0 H GLU A 34 13.040 -8.206 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 34 11.281 -9.371 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.659 -10.407 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.708 -11.555 -1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.984 -9.790 -3.366 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.334 -9.222 -2.403 1.00 0.00 H new ATOM 532 N GLU A 35 10.701 -10.401 1.008 1.00 0.00 N ATOM 533 CA GLU A 35 9.777 -11.156 1.846 1.00 0.00 C ATOM 534 C GLU A 35 8.380 -10.544 1.803 1.00 0.00 C ATOM 535 O GLU A 35 7.382 -11.257 1.697 1.00 0.00 O ATOM 536 CB GLU A 35 10.282 -11.200 3.289 1.00 0.00 C ATOM 537 CG GLU A 35 11.345 -12.259 3.530 1.00 0.00 C ATOM 538 CD GLU A 35 11.374 -12.740 4.968 1.00 0.00 C ATOM 539 OE1 GLU A 35 11.597 -11.905 5.869 1.00 0.00 O ATOM 540 OE2 GLU A 35 11.174 -13.952 5.192 1.00 0.00 O ATOM 0 H GLU A 35 11.330 -9.785 1.523 1.00 0.00 H new ATOM 0 HA GLU A 35 9.722 -12.173 1.457 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.688 -10.223 3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.439 -11.385 3.955 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.163 -13.108 2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.322 -11.854 3.266 1.00 0.00 H new ATOM 547 N GLN A 36 8.318 -9.219 1.886 1.00 0.00 N ATOM 548 CA GLN A 36 7.043 -8.511 1.859 1.00 0.00 C ATOM 549 C GLN A 36 6.499 -8.425 0.436 1.00 0.00 C ATOM 550 O GLN A 36 5.319 -8.682 0.197 1.00 0.00 O ATOM 551 CB GLN A 36 7.203 -7.106 2.442 1.00 0.00 C ATOM 552 CG GLN A 36 7.635 -7.098 3.900 1.00 0.00 C ATOM 553 CD GLN A 36 7.928 -5.702 4.414 1.00 0.00 C ATOM 554 OE1 GLN A 36 8.169 -4.779 3.635 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.909 -5.540 5.732 1.00 0.00 N ATOM 0 H GLN A 36 9.135 -8.614 1.972 1.00 0.00 H new ATOM 0 HA GLN A 36 6.332 -9.070 2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.937 -6.558 1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.257 -6.573 2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.852 -7.549 4.510 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.524 -7.718 4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.705 -6.333 6.340 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.099 -4.623 6.136 1.00 0.00 H new ATOM 564 N ILE A 37 7.367 -8.062 -0.502 1.00 0.00 N ATOM 565 CA ILE A 37 6.973 -7.943 -1.901 1.00 0.00 C ATOM 566 C ILE A 37 6.270 -9.208 -2.384 1.00 0.00 C ATOM 567 O ILE A 37 5.456 -9.166 -3.305 1.00 0.00 O ATOM 568 CB ILE A 37 8.188 -7.667 -2.806 1.00 0.00 C ATOM 569 CG1 ILE A 37 8.991 -6.480 -2.271 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.735 -7.405 -4.235 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.116 -6.049 -3.186 1.00 0.00 C ATOM 0 H ILE A 37 8.347 -7.845 -0.319 1.00 0.00 H new ATOM 0 HA ILE A 37 6.284 -7.101 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 37 8.831 -8.547 -2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.318 -5.637 -2.115 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.405 -6.742 -1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.605 -7.212 -4.863 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.201 -8.277 -4.613 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.074 -6.539 -4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.642 -5.203 -2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.811 -6.877 -3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.707 -5.756 -4.153 1.00 0.00 H new ATOM 583 N LYS A 38 6.590 -10.333 -1.753 1.00 0.00 N ATOM 584 CA LYS A 38 5.988 -11.611 -2.115 1.00 0.00 C ATOM 585 C LYS A 38 4.713 -11.858 -1.315 1.00 0.00 C ATOM 586 O LYS A 38 3.680 -12.222 -1.875 1.00 0.00 O ATOM 587 CB LYS A 38 6.981 -12.751 -1.877 1.00 0.00 C ATOM 588 CG LYS A 38 6.790 -13.930 -2.816 1.00 0.00 C ATOM 589 CD LYS A 38 7.373 -13.648 -4.190 1.00 0.00 C ATOM 590 CE LYS A 38 7.325 -14.881 -5.079 1.00 0.00 C ATOM 591 NZ LYS A 38 8.217 -15.963 -4.576 1.00 0.00 N ATOM 0 H LYS A 38 7.263 -10.386 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 38 5.731 -11.576 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.995 -12.368 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.884 -13.097 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.266 -14.815 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.727 -14.154 -2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.819 -12.836 -4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.405 -13.312 -4.087 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.301 -15.250 -5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.620 -14.609 -6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.356 -16.673 -5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.137 -15.558 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.782 -16.414 -3.746 1.00 0.00 H new ATOM 605 N GLU A 39 4.794 -11.656 -0.003 1.00 0.00 N ATOM 606 CA GLU A 39 3.646 -11.856 0.872 1.00 0.00 C ATOM 607 C GLU A 39 2.470 -10.986 0.435 1.00 0.00 C ATOM 608 O GLU A 39 1.311 -11.370 0.584 1.00 0.00 O ATOM 609 CB GLU A 39 4.019 -11.538 2.321 1.00 0.00 C ATOM 610 CG GLU A 39 3.787 -10.086 2.705 1.00 0.00 C ATOM 611 CD GLU A 39 4.175 -9.793 4.141 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.450 -10.243 5.054 1.00 0.00 O ATOM 613 OE2 GLU A 39 5.201 -9.115 4.353 1.00 0.00 O ATOM 0 H GLU A 39 5.642 -11.354 0.476 1.00 0.00 H new ATOM 0 HA GLU A 39 3.347 -12.902 0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.438 -12.178 2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.069 -11.783 2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.361 -9.442 2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.735 -9.839 2.559 1.00 0.00 H new ATOM 620 N MET A 40 2.780 -9.811 -0.104 1.00 0.00 N ATOM 621 CA MET A 40 1.750 -8.887 -0.563 1.00 0.00 C ATOM 622 C MET A 40 1.219 -9.300 -1.932 1.00 0.00 C ATOM 623 O MET A 40 0.008 -9.357 -2.147 1.00 0.00 O ATOM 624 CB MET A 40 2.305 -7.462 -0.627 1.00 0.00 C ATOM 625 CG MET A 40 2.382 -6.778 0.728 1.00 0.00 C ATOM 626 SD MET A 40 3.089 -5.122 0.631 1.00 0.00 S ATOM 627 CE MET A 40 4.819 -5.507 0.375 1.00 0.00 C ATOM 0 H MET A 40 3.735 -9.477 -0.233 1.00 0.00 H new ATOM 0 HA MET A 40 0.926 -8.917 0.150 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.301 -7.488 -1.069 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.678 -6.866 -1.290 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.382 -6.717 1.157 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.983 -7.386 1.404 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.412 -5.072 1.180 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.954 -6.589 0.369 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.146 -5.095 -0.580 1.00 0.00 H new ATOM 637 N ALA A 41 2.132 -9.587 -2.854 1.00 0.00 N ATOM 638 CA ALA A 41 1.755 -9.997 -4.201 1.00 0.00 C ATOM 639 C ALA A 41 0.692 -11.090 -4.165 1.00 0.00 C ATOM 640 O ALA A 41 -0.107 -11.223 -5.092 1.00 0.00 O ATOM 641 CB ALA A 41 2.978 -10.473 -4.970 1.00 0.00 C ATOM 0 H ALA A 41 3.138 -9.543 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 41 1.332 -9.132 -4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.681 -10.776 -5.974 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.705 -9.663 -5.035 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.426 -11.321 -4.452 1.00 0.00 H new ATOM 647 N ASP A 42 0.690 -11.871 -3.090 1.00 0.00 N ATOM 648 CA ASP A 42 -0.275 -12.953 -2.933 1.00 0.00 C ATOM 649 C ASP A 42 -1.518 -12.470 -2.193 1.00 0.00 C ATOM 650 O ASP A 42 -2.627 -12.941 -2.446 1.00 0.00 O ATOM 651 CB ASP A 42 0.358 -14.125 -2.181 1.00 0.00 C ATOM 652 CG ASP A 42 -0.402 -15.421 -2.382 1.00 0.00 C ATOM 653 OD1 ASP A 42 -1.578 -15.490 -1.967 1.00 0.00 O ATOM 654 OD2 ASP A 42 0.179 -16.366 -2.955 1.00 0.00 O ATOM 0 H ASP A 42 1.346 -11.775 -2.315 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.573 -13.287 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.387 -14.255 -2.517 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.397 -13.891 -1.117 1.00 0.00 H new ATOM 659 N LYS A 43 -1.326 -11.527 -1.277 1.00 0.00 N ATOM 660 CA LYS A 43 -2.431 -10.979 -0.500 1.00 0.00 C ATOM 661 C LYS A 43 -3.358 -10.148 -1.382 1.00 0.00 C ATOM 662 O LYS A 43 -4.580 -10.260 -1.292 1.00 0.00 O ATOM 663 CB LYS A 43 -1.897 -10.119 0.648 1.00 0.00 C ATOM 664 CG LYS A 43 -1.487 -10.923 1.870 1.00 0.00 C ATOM 665 CD LYS A 43 -1.115 -10.018 3.033 1.00 0.00 C ATOM 666 CE LYS A 43 -0.365 -10.781 4.115 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.230 -11.792 4.782 1.00 0.00 N ATOM 0 H LYS A 43 -0.415 -11.126 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.000 -11.812 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.039 -9.548 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.662 -9.398 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.305 -11.580 2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.640 -11.562 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.498 -9.195 2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.018 -9.578 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.501 -11.277 3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.013 -10.079 4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.682 -12.290 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.043 -11.316 5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.570 -12.477 4.077 1.00 0.00 H new ATOM 681 N SER A 44 -2.768 -9.317 -2.235 1.00 0.00 N ATOM 682 CA SER A 44 -3.541 -8.467 -3.132 1.00 0.00 C ATOM 683 C SER A 44 -3.721 -9.134 -4.492 1.00 0.00 C ATOM 684 O SER A 44 -4.743 -8.955 -5.153 1.00 0.00 O ATOM 685 CB SER A 44 -2.852 -7.111 -3.303 1.00 0.00 C ATOM 686 OG SER A 44 -1.616 -7.250 -3.981 1.00 0.00 O ATOM 0 H SER A 44 -1.757 -9.214 -2.324 1.00 0.00 H new ATOM 0 HA SER A 44 -4.525 -8.314 -2.689 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.502 -6.437 -3.860 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.686 -6.658 -2.326 1.00 0.00 H new ATOM 0 HG SER A 44 -0.998 -7.775 -3.431 1.00 0.00 H new ATOM 692 N GLY A 45 -2.719 -9.905 -4.904 1.00 0.00 N ATOM 693 CA GLY A 45 -2.785 -10.587 -6.183 1.00 0.00 C ATOM 694 C GLY A 45 -1.851 -9.982 -7.212 1.00 0.00 C ATOM 695 O GLY A 45 -1.576 -10.592 -8.247 1.00 0.00 O ATOM 0 H GLY A 45 -1.863 -10.069 -4.375 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.535 -11.639 -6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.808 -10.550 -6.559 1.00 0.00 H new ATOM 699 N LEU A 46 -1.363 -8.779 -6.931 1.00 0.00 N ATOM 700 CA LEU A 46 -0.455 -8.090 -7.841 1.00 0.00 C ATOM 701 C LEU A 46 0.911 -8.768 -7.866 1.00 0.00 C ATOM 702 O LEU A 46 1.336 -9.397 -6.896 1.00 0.00 O ATOM 703 CB LEU A 46 -0.302 -6.625 -7.428 1.00 0.00 C ATOM 704 CG LEU A 46 -1.567 -5.769 -7.508 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.519 -4.649 -6.481 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.740 -5.203 -8.910 1.00 0.00 C ATOM 0 H LEU A 46 -1.581 -8.260 -6.080 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.881 -8.137 -8.843 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.069 -6.594 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.462 -6.169 -8.058 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.426 -6.402 -7.285 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.427 -4.050 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.444 -5.076 -5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.652 -4.017 -6.672 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.645 -4.597 -8.948 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.878 -4.585 -9.162 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.821 -6.021 -9.625 1.00 0.00 H new ATOM 718 N PRO A 47 1.616 -8.638 -8.999 1.00 0.00 N ATOM 719 CA PRO A 47 2.946 -9.230 -9.176 1.00 0.00 C ATOM 720 C PRO A 47 4.005 -8.541 -8.322 1.00 0.00 C ATOM 721 O PRO A 47 3.690 -7.678 -7.504 1.00 0.00 O ATOM 722 CB PRO A 47 3.234 -9.014 -10.664 1.00 0.00 C ATOM 723 CG PRO A 47 2.410 -7.832 -11.042 1.00 0.00 C ATOM 724 CD PRO A 47 1.170 -7.904 -10.195 1.00 0.00 C ATOM 0 HA PRO A 47 2.972 -10.276 -8.870 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.294 -8.830 -10.839 1.00 0.00 H new ATOM 0 HB3 PRO A 47 2.961 -9.891 -11.251 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.953 -6.904 -10.861 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.160 -7.854 -12.103 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.798 -6.911 -9.942 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.362 -8.425 -10.709 1.00 0.00 H new ATOM 732 N GLN A 48 5.261 -8.929 -8.520 1.00 0.00 N ATOM 733 CA GLN A 48 6.366 -8.347 -7.767 1.00 0.00 C ATOM 734 C GLN A 48 6.894 -7.093 -8.455 1.00 0.00 C ATOM 735 O GLN A 48 7.248 -6.114 -7.799 1.00 0.00 O ATOM 736 CB GLN A 48 7.494 -9.368 -7.606 1.00 0.00 C ATOM 737 CG GLN A 48 7.261 -10.359 -6.476 1.00 0.00 C ATOM 738 CD GLN A 48 8.554 -10.909 -5.906 1.00 0.00 C ATOM 739 OE1 GLN A 48 8.689 -10.854 -4.587 1.00 0.00 O flip ATOM 740 NE2 GLN A 48 9.421 -11.377 -6.644 1.00 0.00 N flip ATOM 0 H GLN A 48 5.538 -9.642 -9.194 1.00 0.00 H new ATOM 0 HA GLN A 48 5.994 -8.068 -6.781 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.613 -9.916 -8.540 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.430 -8.838 -7.426 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.696 -9.872 -5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.650 -11.184 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.274 -11.399 -7.653 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.286 -11.743 -6.246 1.00 0.00 H new ATOM 749 N LYS A 49 6.945 -7.130 -9.783 1.00 0.00 N ATOM 750 CA LYS A 49 7.429 -5.997 -10.562 1.00 0.00 C ATOM 751 C LYS A 49 6.546 -4.772 -10.347 1.00 0.00 C ATOM 752 O LYS A 49 7.043 -3.665 -10.141 1.00 0.00 O ATOM 753 CB LYS A 49 7.470 -6.355 -12.049 1.00 0.00 C ATOM 754 CG LYS A 49 6.126 -6.788 -12.608 1.00 0.00 C ATOM 755 CD LYS A 49 6.290 -7.709 -13.805 1.00 0.00 C ATOM 756 CE LYS A 49 6.496 -9.153 -13.374 1.00 0.00 C ATOM 757 NZ LYS A 49 6.987 -10.002 -14.494 1.00 0.00 N ATOM 0 H LYS A 49 6.657 -7.933 -10.342 1.00 0.00 H new ATOM 0 HA LYS A 49 8.438 -5.760 -10.224 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.827 -5.493 -12.612 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.193 -7.157 -12.201 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.555 -7.297 -11.832 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.552 -5.909 -12.900 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.408 -7.641 -14.441 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.141 -7.382 -14.403 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.211 -9.188 -12.552 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.556 -9.557 -12.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.115 -10.978 -14.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.294 -9.989 -15.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.896 -9.632 -14.837 1.00 0.00 H new ATOM 771 N VAL A 50 5.234 -4.978 -10.395 1.00 0.00 N ATOM 772 CA VAL A 50 4.282 -3.891 -10.203 1.00 0.00 C ATOM 773 C VAL A 50 4.449 -3.251 -8.829 1.00 0.00 C ATOM 774 O VAL A 50 4.657 -2.042 -8.718 1.00 0.00 O ATOM 775 CB VAL A 50 2.830 -4.383 -10.355 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.853 -3.322 -9.872 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.546 -4.763 -11.800 1.00 0.00 C ATOM 0 H VAL A 50 4.806 -5.888 -10.565 1.00 0.00 H new ATOM 0 HA VAL A 50 4.489 -3.149 -10.974 1.00 0.00 H new ATOM 0 HB VAL A 50 2.699 -5.271 -9.737 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.833 -3.688 -9.987 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.044 -3.103 -8.821 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.982 -2.414 -10.461 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.516 -5.108 -11.890 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.694 -3.894 -12.441 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.224 -5.560 -12.107 1.00 0.00 H new ATOM 787 N ILE A 51 4.356 -4.068 -7.786 1.00 0.00 N ATOM 788 CA ILE A 51 4.498 -3.582 -6.420 1.00 0.00 C ATOM 789 C ILE A 51 5.828 -2.861 -6.229 1.00 0.00 C ATOM 790 O ILE A 51 5.890 -1.806 -5.596 1.00 0.00 O ATOM 791 CB ILE A 51 4.399 -4.732 -5.399 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.092 -5.504 -5.594 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.494 -4.190 -3.981 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.040 -6.806 -4.826 1.00 0.00 C ATOM 0 H ILE A 51 4.183 -5.070 -7.861 1.00 0.00 H new ATOM 0 HA ILE A 51 3.680 -2.883 -6.247 1.00 0.00 H new ATOM 0 HB ILE A 51 5.231 -5.417 -5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.258 -4.875 -5.284 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.957 -5.712 -6.655 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.422 -5.014 -3.271 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.448 -3.680 -3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.679 -3.487 -3.805 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.086 -7.300 -5.011 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.853 -7.454 -5.153 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.143 -6.604 -3.760 1.00 0.00 H new ATOM 806 N LYS A 52 6.891 -3.436 -6.781 1.00 0.00 N ATOM 807 CA LYS A 52 8.221 -2.848 -6.675 1.00 0.00 C ATOM 808 C LYS A 52 8.258 -1.467 -7.322 1.00 0.00 C ATOM 809 O LYS A 52 8.730 -0.501 -6.721 1.00 0.00 O ATOM 810 CB LYS A 52 9.258 -3.759 -7.335 1.00 0.00 C ATOM 811 CG LYS A 52 9.846 -4.794 -6.391 1.00 0.00 C ATOM 812 CD LYS A 52 10.855 -5.684 -7.097 1.00 0.00 C ATOM 813 CE LYS A 52 10.191 -6.912 -7.699 1.00 0.00 C ATOM 814 NZ LYS A 52 11.123 -7.672 -8.578 1.00 0.00 N ATOM 0 H LYS A 52 6.857 -4.309 -7.307 1.00 0.00 H new ATOM 0 HA LYS A 52 8.461 -2.742 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.795 -4.270 -8.179 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.065 -3.146 -7.737 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.327 -4.291 -5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.045 -5.407 -5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.354 -5.117 -7.883 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.624 -5.995 -6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.835 -7.561 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.317 -6.607 -8.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.633 -8.502 -8.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.443 -7.060 -9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.945 -7.985 -8.024 1.00 0.00 H new ATOM 828 N HIS A 53 7.756 -1.379 -8.550 1.00 0.00 N ATOM 829 CA HIS A 53 7.731 -0.115 -9.277 1.00 0.00 C ATOM 830 C HIS A 53 6.931 0.936 -8.512 1.00 0.00 C ATOM 831 O HIS A 53 7.363 2.081 -8.377 1.00 0.00 O ATOM 832 CB HIS A 53 7.131 -0.315 -10.669 1.00 0.00 C ATOM 833 CG HIS A 53 8.147 -0.654 -11.716 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.166 -0.067 -12.963 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.183 -1.524 -11.695 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.170 -0.563 -13.665 1.00 0.00 C ATOM 837 NE2 HIS A 53 9.803 -1.449 -12.918 1.00 0.00 N ATOM 0 H HIS A 53 7.361 -2.168 -9.062 1.00 0.00 H new ATOM 0 HA HIS A 53 8.757 0.238 -9.379 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.388 -1.111 -10.624 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.607 0.594 -10.964 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.469 -2.159 -10.870 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.429 -0.290 -14.677 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.620 -1.990 -13.203 1.00 0.00 H new ATOM 846 N TRP A 54 5.766 0.538 -8.014 1.00 0.00 N ATOM 847 CA TRP A 54 4.906 1.447 -7.263 1.00 0.00 C ATOM 848 C TRP A 54 5.652 2.045 -6.076 1.00 0.00 C ATOM 849 O TRP A 54 5.704 3.264 -5.913 1.00 0.00 O ATOM 850 CB TRP A 54 3.655 0.713 -6.779 1.00 0.00 C ATOM 851 CG TRP A 54 2.751 1.569 -5.943 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.704 2.328 -6.383 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.816 1.753 -4.525 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.114 2.973 -5.323 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.777 2.637 -4.172 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.649 1.257 -3.519 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.552 3.034 -2.857 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.425 1.652 -2.214 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.383 2.532 -1.892 1.00 0.00 C ATOM 0 H TRP A 54 5.395 -0.407 -8.116 1.00 0.00 H new ATOM 0 HA TRP A 54 4.608 2.259 -7.927 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.100 0.346 -7.643 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.956 -0.160 -6.199 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.387 2.409 -7.412 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.312 3.600 -5.383 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.454 0.577 -3.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.751 3.714 -2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.064 1.276 -1.429 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.233 2.820 -0.862 1.00 0.00 H new ATOM 870 N PHE A 55 6.228 1.179 -5.248 1.00 0.00 N ATOM 871 CA PHE A 55 6.971 1.623 -4.074 1.00 0.00 C ATOM 872 C PHE A 55 8.109 2.558 -4.472 1.00 0.00 C ATOM 873 O PHE A 55 8.438 3.497 -3.745 1.00 0.00 O ATOM 874 CB PHE A 55 7.528 0.419 -3.311 1.00 0.00 C ATOM 875 CG PHE A 55 6.603 -0.096 -2.246 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.458 0.583 -1.048 1.00 0.00 C ATOM 877 CD2 PHE A 55 5.878 -1.261 -2.444 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.607 0.112 -0.066 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.026 -1.737 -1.466 1.00 0.00 C ATOM 880 CZ PHE A 55 4.891 -1.050 -0.275 1.00 0.00 C ATOM 0 H PHE A 55 6.195 0.167 -5.368 1.00 0.00 H new ATOM 0 HA PHE A 55 6.285 2.169 -3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.738 -0.384 -4.018 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.477 0.697 -2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.017 1.492 -0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.980 -1.802 -3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.502 0.652 0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.466 -2.645 -1.632 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.227 -1.421 0.491 1.00 0.00 H new ATOM 890 N ARG A 56 8.706 2.295 -5.629 1.00 0.00 N ATOM 891 CA ARG A 56 9.808 3.111 -6.124 1.00 0.00 C ATOM 892 C ARG A 56 9.315 4.491 -6.550 1.00 0.00 C ATOM 893 O ARG A 56 9.806 5.512 -6.072 1.00 0.00 O ATOM 894 CB ARG A 56 10.497 2.418 -7.300 1.00 0.00 C ATOM 895 CG ARG A 56 11.489 3.305 -8.035 1.00 0.00 C ATOM 896 CD ARG A 56 12.720 3.585 -7.187 1.00 0.00 C ATOM 897 NE ARG A 56 13.898 3.856 -8.006 1.00 0.00 N ATOM 898 CZ ARG A 56 14.565 2.917 -8.667 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.171 1.652 -8.607 1.00 0.00 N ATOM 900 NH2 ARG A 56 15.628 3.242 -9.391 1.00 0.00 N ATOM 0 H ARG A 56 8.445 1.523 -6.242 1.00 0.00 H new ATOM 0 HA ARG A 56 10.526 3.235 -5.314 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.016 1.532 -6.935 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.738 2.075 -8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.789 2.824 -8.966 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.009 4.246 -8.303 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.526 4.438 -6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.917 2.730 -6.540 1.00 0.00 H new ATOM 0 HE ARG A 56 14.227 4.819 -8.074 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.354 1.398 -8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.685 0.933 -9.116 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.934 4.214 -9.440 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.140 2.520 -9.898 1.00 0.00 H new ATOM 914 N ASN A 57 8.340 4.511 -7.454 1.00 0.00 N ATOM 915 CA ASN A 57 7.781 5.765 -7.946 1.00 0.00 C ATOM 916 C ASN A 57 7.316 6.645 -6.790 1.00 0.00 C ATOM 917 O ASN A 57 7.506 7.861 -6.804 1.00 0.00 O ATOM 918 CB ASN A 57 6.611 5.488 -8.893 1.00 0.00 C ATOM 919 CG ASN A 57 5.810 6.738 -9.203 1.00 0.00 C ATOM 920 OD1 ASN A 57 4.877 7.077 -8.321 1.00 0.00 O flip ATOM 921 ND2 ASN A 57 6.029 7.392 -10.223 1.00 0.00 N flip ATOM 0 H ASN A 57 7.921 3.674 -7.860 1.00 0.00 H new ATOM 0 HA ASN A 57 8.564 6.294 -8.490 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.992 5.064 -9.822 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.955 4.741 -8.447 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.756 7.094 -10.873 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.483 8.231 -10.418 1.00 0.00 H new ATOM 928 N THR A 58 6.707 6.021 -5.786 1.00 0.00 N ATOM 929 CA THR A 58 6.214 6.746 -4.622 1.00 0.00 C ATOM 930 C THR A 58 7.355 7.112 -3.680 1.00 0.00 C ATOM 931 O THR A 58 7.451 8.249 -3.216 1.00 0.00 O ATOM 932 CB THR A 58 5.169 5.922 -3.847 1.00 0.00 C ATOM 933 OG1 THR A 58 4.176 5.418 -4.749 1.00 0.00 O ATOM 934 CG2 THR A 58 4.502 6.766 -2.772 1.00 0.00 C ATOM 0 H THR A 58 6.544 5.015 -5.756 1.00 0.00 H new ATOM 0 HA THR A 58 5.745 7.657 -4.993 1.00 0.00 H new ATOM 0 HB THR A 58 5.681 5.088 -3.366 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.541 4.656 -5.245 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.768 6.162 -2.238 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.256 7.124 -2.071 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.003 7.617 -3.235 1.00 0.00 H new ATOM 942 N LEU A 59 8.219 6.143 -3.400 1.00 0.00 N ATOM 943 CA LEU A 59 9.356 6.363 -2.512 1.00 0.00 C ATOM 944 C LEU A 59 10.338 7.358 -3.122 1.00 0.00 C ATOM 945 O LEU A 59 10.556 8.443 -2.582 1.00 0.00 O ATOM 946 CB LEU A 59 10.067 5.040 -2.223 1.00 0.00 C ATOM 947 CG LEU A 59 11.154 5.083 -1.148 1.00 0.00 C ATOM 948 CD1 LEU A 59 11.340 3.710 -0.522 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.464 5.586 -1.735 1.00 0.00 C ATOM 0 H LEU A 59 8.154 5.197 -3.775 1.00 0.00 H new ATOM 0 HA LEU A 59 8.980 6.778 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.318 4.306 -1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.515 4.681 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 59 10.839 5.775 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 59 12.117 3.760 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.404 3.388 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.632 2.996 -1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.226 5.610 -0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 59 12.784 4.919 -2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.322 6.590 -2.135 1.00 0.00 H new