USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 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= 0.716 K(o=1.2,f=-5!) USER MOD Set 1.2: A 36 GLN : amide:sc= 0.507 K(o=1.2,f=-5) USER MOD Set 2.1: A 18 GLN : amide:sc= -2.62 K(o=-2.6,f=-10!) USER MOD Set 2.2: A 44 SER OG : rot -66:sc= 0.0331 USER MOD Single : A 15 THR OG1 : rot -131:sc= -0.127 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot -142:sc= 1.21 USER MOD Single : A 30 ASN : amide:sc= -0.485 X(o=-0.48,f=-0.34) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0235) USER MOD Single : A 40 MET CE :methyl -117:sc= -3.8! (180deg=-5.54!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.014) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -135:sc= -0.0154 (180deg=-1.01) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 57 ASN : amide:sc= -0.676 K(o=-0.68,f=-1.8!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.210 -1.015 -7.710 1.00 0.00 N ATOM 208 CA THR A 15 -7.401 -0.478 -7.064 1.00 0.00 C ATOM 209 C THR A 15 -7.074 0.076 -5.682 1.00 0.00 C ATOM 210 O THR A 15 -5.948 -0.052 -5.202 1.00 0.00 O ATOM 211 CB THR A 15 -8.498 -1.550 -6.928 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.678 -0.974 -6.357 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.022 -2.705 -6.060 1.00 0.00 C ATOM 0 HA THR A 15 -7.768 0.329 -7.699 1.00 0.00 H new ATOM 0 HB THR A 15 -8.725 -1.933 -7.923 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.990 -1.534 -5.616 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.814 -3.449 -5.979 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.141 -3.161 -6.512 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.770 -2.334 -5.067 1.00 0.00 H new ATOM 221 N ASP A 16 -8.065 0.692 -5.047 1.00 0.00 N ATOM 222 CA ASP A 16 -7.883 1.265 -3.719 1.00 0.00 C ATOM 223 C ASP A 16 -7.706 0.168 -2.673 1.00 0.00 C ATOM 224 O ASP A 16 -7.118 0.394 -1.616 1.00 0.00 O ATOM 225 CB ASP A 16 -9.077 2.148 -3.352 1.00 0.00 C ATOM 226 CG ASP A 16 -9.593 2.943 -4.535 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.832 3.777 -5.068 1.00 0.00 O ATOM 228 OD2 ASP A 16 -10.759 2.730 -4.929 1.00 0.00 O ATOM 0 H ASP A 16 -9.003 0.807 -5.431 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.981 1.876 -3.735 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.880 1.524 -2.959 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.787 2.833 -2.556 1.00 0.00 H new ATOM 233 N ASP A 17 -8.220 -1.019 -2.977 1.00 0.00 N ATOM 234 CA ASP A 17 -8.119 -2.152 -2.064 1.00 0.00 C ATOM 235 C ASP A 17 -6.733 -2.784 -2.133 1.00 0.00 C ATOM 236 O ASP A 17 -6.260 -3.374 -1.162 1.00 0.00 O ATOM 237 CB ASP A 17 -9.187 -3.196 -2.393 1.00 0.00 C ATOM 238 CG ASP A 17 -10.519 -2.568 -2.754 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.202 -2.059 -1.841 1.00 0.00 O ATOM 240 OD2 ASP A 17 -10.877 -2.586 -3.950 1.00 0.00 O ATOM 0 H ASP A 17 -8.711 -1.222 -3.848 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.281 -1.786 -1.050 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.843 -3.814 -3.222 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.321 -3.857 -1.537 1.00 0.00 H new ATOM 245 N GLN A 18 -6.087 -2.657 -3.288 1.00 0.00 N ATOM 246 CA GLN A 18 -4.756 -3.218 -3.485 1.00 0.00 C ATOM 247 C GLN A 18 -3.678 -2.214 -3.090 1.00 0.00 C ATOM 248 O GLN A 18 -2.624 -2.589 -2.575 1.00 0.00 O ATOM 249 CB GLN A 18 -4.567 -3.640 -4.943 1.00 0.00 C ATOM 250 CG GLN A 18 -5.265 -4.944 -5.294 1.00 0.00 C ATOM 251 CD GLN A 18 -4.578 -5.688 -6.422 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.013 -6.763 -6.218 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.624 -5.120 -7.621 1.00 0.00 N ATOM 0 H GLN A 18 -6.464 -2.170 -4.101 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.661 -4.096 -2.845 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.943 -2.850 -5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.501 -3.741 -5.148 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.300 -5.582 -4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.297 -4.735 -5.577 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.103 -4.228 -7.745 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.180 -5.575 -8.418 1.00 0.00 H new ATOM 262 N LEU A 19 -3.949 -0.937 -3.335 1.00 0.00 N ATOM 263 CA LEU A 19 -3.002 0.123 -3.005 1.00 0.00 C ATOM 264 C LEU A 19 -2.816 0.237 -1.496 1.00 0.00 C ATOM 265 O LEU A 19 -1.690 0.234 -0.997 1.00 0.00 O ATOM 266 CB LEU A 19 -3.484 1.459 -3.573 1.00 0.00 C ATOM 267 CG LEU A 19 -2.635 2.682 -3.223 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.346 2.686 -4.030 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.421 3.963 -3.463 1.00 0.00 C ATOM 0 H LEU A 19 -4.816 -0.610 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.041 -0.130 -3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.532 1.373 -4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.501 1.635 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.377 2.631 -2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.755 3.563 -3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.775 1.784 -3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.583 2.713 -5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.802 4.823 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.710 4.021 -4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.315 3.963 -2.840 1.00 0.00 H new ATOM 281 N ARG A 20 -3.927 0.334 -0.773 1.00 0.00 N ATOM 282 CA ARG A 20 -3.886 0.448 0.680 1.00 0.00 C ATOM 283 C ARG A 20 -2.904 -0.557 1.276 1.00 0.00 C ATOM 284 O ARG A 20 -2.121 -0.223 2.165 1.00 0.00 O ATOM 285 CB ARG A 20 -5.280 0.226 1.269 1.00 0.00 C ATOM 286 CG ARG A 20 -5.904 -1.103 0.876 1.00 0.00 C ATOM 287 CD ARG A 20 -7.289 -1.269 1.481 1.00 0.00 C ATOM 288 NE ARG A 20 -8.257 -0.346 0.894 1.00 0.00 N ATOM 289 CZ ARG A 20 -9.457 -0.113 1.413 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.836 -0.732 2.523 1.00 0.00 N ATOM 291 NH2 ARG A 20 -10.282 0.741 0.821 1.00 0.00 N ATOM 0 H ARG A 20 -4.867 0.336 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.548 1.453 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.219 0.281 2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.935 1.035 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.970 -1.168 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.262 -1.919 1.206 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.629 -2.294 1.332 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.237 -1.103 2.557 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.997 0.146 0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.205 -1.390 2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.758 -0.550 2.919 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.995 1.219 -0.033 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.204 0.920 1.220 1.00 0.00 H new ATOM 305 N VAL A 21 -2.953 -1.790 0.780 1.00 0.00 N ATOM 306 CA VAL A 21 -2.068 -2.843 1.263 1.00 0.00 C ATOM 307 C VAL A 21 -0.605 -2.444 1.112 1.00 0.00 C ATOM 308 O VAL A 21 0.233 -2.786 1.947 1.00 0.00 O ATOM 309 CB VAL A 21 -2.309 -4.166 0.512 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.382 -5.253 1.034 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.764 -4.591 0.635 1.00 0.00 C ATOM 0 H VAL A 21 -3.596 -2.083 0.045 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.294 -2.987 2.320 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.088 -4.009 -0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.567 -6.180 0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.346 -4.948 0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.568 -5.411 2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.916 -5.528 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.015 -4.730 1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.406 -3.820 0.208 1.00 0.00 H new ATOM 321 N LEU A 22 -0.303 -1.719 0.041 1.00 0.00 N ATOM 322 CA LEU A 22 1.060 -1.271 -0.221 1.00 0.00 C ATOM 323 C LEU A 22 1.412 -0.062 0.640 1.00 0.00 C ATOM 324 O LEU A 22 2.578 0.164 0.964 1.00 0.00 O ATOM 325 CB LEU A 22 1.229 -0.924 -1.701 1.00 0.00 C ATOM 326 CG LEU A 22 0.594 -1.897 -2.695 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.505 -1.266 -4.076 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.385 -3.196 -2.750 1.00 0.00 C ATOM 0 H LEU A 22 -0.984 -1.429 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 22 1.738 -2.085 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.806 0.066 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.295 -0.858 -1.919 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.417 -2.125 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.051 -1.973 -4.770 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.105 -0.364 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.505 -1.008 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.918 -3.876 -3.462 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.407 -2.986 -3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.397 -3.657 -1.762 1.00 0.00 H new ATOM 340 N ARG A 23 0.395 0.711 1.009 1.00 0.00 N ATOM 341 CA ARG A 23 0.597 1.896 1.833 1.00 0.00 C ATOM 342 C ARG A 23 0.914 1.508 3.274 1.00 0.00 C ATOM 343 O ARG A 23 1.899 1.972 3.849 1.00 0.00 O ATOM 344 CB ARG A 23 -0.646 2.787 1.795 1.00 0.00 C ATOM 345 CG ARG A 23 -0.694 3.715 0.593 1.00 0.00 C ATOM 346 CD ARG A 23 0.194 4.933 0.793 1.00 0.00 C ATOM 347 NE ARG A 23 -0.521 6.032 1.437 1.00 0.00 N ATOM 348 CZ ARG A 23 -1.479 6.733 0.842 1.00 0.00 C ATOM 349 NH1 ARG A 23 -1.836 6.451 -0.404 1.00 0.00 N ATOM 350 NH2 ARG A 23 -2.083 7.719 1.493 1.00 0.00 N ATOM 0 H ARG A 23 -0.576 0.537 0.750 1.00 0.00 H new ATOM 0 HA ARG A 23 1.445 2.449 1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.535 2.156 1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.682 3.384 2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.376 3.174 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.721 4.037 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.057 4.657 1.400 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.576 5.265 -0.172 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.271 6.274 2.396 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.374 5.694 -0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.572 6.991 -0.858 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.811 7.939 2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.819 8.257 1.035 1.00 0.00 H new ATOM 364 N GLN A 24 0.073 0.656 3.851 1.00 0.00 N ATOM 365 CA GLN A 24 0.264 0.207 5.226 1.00 0.00 C ATOM 366 C GLN A 24 1.691 -0.287 5.444 1.00 0.00 C ATOM 367 O GLN A 24 2.273 -0.082 6.509 1.00 0.00 O ATOM 368 CB GLN A 24 -0.731 -0.904 5.565 1.00 0.00 C ATOM 369 CG GLN A 24 -2.179 -0.526 5.297 1.00 0.00 C ATOM 370 CD GLN A 24 -3.149 -1.249 6.211 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.442 -2.429 6.017 1.00 0.00 O ATOM 372 NE2 GLN A 24 -3.653 -0.543 7.216 1.00 0.00 N ATOM 0 H GLN A 24 -0.747 0.263 3.389 1.00 0.00 H new ATOM 0 HA GLN A 24 0.088 1.056 5.887 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.483 -1.792 4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.622 -1.170 6.617 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.299 0.550 5.424 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.424 -0.754 4.260 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.383 0.433 7.340 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.310 -0.976 7.864 1.00 0.00 H new ATOM 381 N TYR A 25 2.247 -0.939 4.429 1.00 0.00 N ATOM 382 CA TYR A 25 3.604 -1.465 4.511 1.00 0.00 C ATOM 383 C TYR A 25 4.632 -0.348 4.354 1.00 0.00 C ATOM 384 O TYR A 25 5.685 -0.363 4.992 1.00 0.00 O ATOM 385 CB TYR A 25 3.826 -2.532 3.437 1.00 0.00 C ATOM 386 CG TYR A 25 3.139 -3.845 3.737 1.00 0.00 C ATOM 387 CD1 TYR A 25 1.807 -3.880 4.131 1.00 0.00 C ATOM 388 CD2 TYR A 25 3.822 -5.050 3.628 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.175 -5.078 4.407 1.00 0.00 C ATOM 390 CE2 TYR A 25 3.198 -6.252 3.900 1.00 0.00 C ATOM 391 CZ TYR A 25 1.875 -6.260 4.289 1.00 0.00 C ATOM 392 OH TYR A 25 1.250 -7.456 4.563 1.00 0.00 O ATOM 0 H TYR A 25 1.779 -1.116 3.540 1.00 0.00 H new ATOM 0 HA TYR A 25 3.732 -1.917 5.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.466 -2.153 2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.896 -2.708 3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.256 -2.956 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.859 -5.047 3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.139 -5.088 4.713 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.743 -7.180 3.809 1.00 0.00 H new ATOM 0 HH TYR A 25 1.877 -8.056 5.018 1.00 0.00 H new ATOM 402 N PHE A 26 4.318 0.620 3.500 1.00 0.00 N ATOM 403 CA PHE A 26 5.213 1.746 3.257 1.00 0.00 C ATOM 404 C PHE A 26 5.667 2.372 4.572 1.00 0.00 C ATOM 405 O PHE A 26 6.864 2.485 4.838 1.00 0.00 O ATOM 406 CB PHE A 26 4.520 2.798 2.390 1.00 0.00 C ATOM 407 CG PHE A 26 5.457 3.836 1.842 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.811 4.939 2.602 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.985 3.707 0.567 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.673 5.895 2.099 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.849 4.660 0.060 1.00 0.00 C ATOM 412 CZ PHE A 26 7.194 5.755 0.828 1.00 0.00 C ATOM 0 H PHE A 26 3.450 0.648 2.964 1.00 0.00 H new ATOM 0 HA PHE A 26 6.091 1.373 2.730 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.017 2.300 1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.748 3.292 2.980 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.409 5.053 3.598 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.719 2.852 -0.037 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.939 6.752 2.700 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.254 4.548 -0.935 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.870 6.500 0.435 1.00 0.00 H new ATOM 422 N ASP A 27 4.703 2.780 5.390 1.00 0.00 N ATOM 423 CA ASP A 27 5.002 3.395 6.678 1.00 0.00 C ATOM 424 C ASP A 27 5.921 2.503 7.506 1.00 0.00 C ATOM 425 O ASP A 27 7.009 2.919 7.908 1.00 0.00 O ATOM 426 CB ASP A 27 3.709 3.671 7.448 1.00 0.00 C ATOM 427 CG ASP A 27 3.949 4.467 8.716 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.311 5.657 8.609 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.775 3.899 9.815 1.00 0.00 O ATOM 0 H ASP A 27 3.708 2.696 5.184 1.00 0.00 H new ATOM 0 HA ASP A 27 5.514 4.339 6.492 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.017 4.216 6.806 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.231 2.725 7.701 1.00 0.00 H new ATOM 434 N ILE A 28 5.477 1.276 7.759 1.00 0.00 N ATOM 435 CA ILE A 28 6.260 0.327 8.539 1.00 0.00 C ATOM 436 C ILE A 28 7.714 0.302 8.077 1.00 0.00 C ATOM 437 O ILE A 28 8.634 0.282 8.893 1.00 0.00 O ATOM 438 CB ILE A 28 5.679 -1.096 8.442 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.247 -1.123 8.981 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.556 -2.080 9.202 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.409 -2.247 8.412 1.00 0.00 C ATOM 0 H ILE A 28 4.579 0.917 7.435 1.00 0.00 H new ATOM 0 HA ILE A 28 6.216 0.659 9.576 1.00 0.00 H new ATOM 0 HB ILE A 28 5.658 -1.394 7.394 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.278 -1.217 10.067 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.765 -0.172 8.757 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.132 -3.081 9.124 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.560 -2.077 8.776 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.606 -1.788 10.251 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.407 -2.205 8.838 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.348 -2.143 7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.868 -3.204 8.659 1.00 0.00 H new ATOM 453 N ASN A 29 7.912 0.306 6.763 1.00 0.00 N ATOM 454 CA ASN A 29 9.253 0.286 6.192 1.00 0.00 C ATOM 455 C ASN A 29 9.275 0.969 4.828 1.00 0.00 C ATOM 456 O ASN A 29 8.488 0.635 3.943 1.00 0.00 O ATOM 457 CB ASN A 29 9.753 -1.154 6.062 1.00 0.00 C ATOM 458 CG ASN A 29 8.688 -2.089 5.521 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.927 -2.687 6.282 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.630 -2.219 4.201 1.00 0.00 N ATOM 0 H ASN A 29 7.160 0.323 6.074 1.00 0.00 H new ATOM 0 HA ASN A 29 9.914 0.834 6.863 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.621 -1.176 5.403 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.084 -1.510 7.037 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.934 -2.834 3.779 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.281 -1.704 3.609 1.00 0.00 H new ATOM 467 N ASN A 30 10.181 1.927 4.666 1.00 0.00 N ATOM 468 CA ASN A 30 10.306 2.658 3.410 1.00 0.00 C ATOM 469 C ASN A 30 10.005 1.751 2.221 1.00 0.00 C ATOM 470 O ASN A 30 8.976 1.897 1.561 1.00 0.00 O ATOM 471 CB ASN A 30 11.712 3.245 3.275 1.00 0.00 C ATOM 472 CG ASN A 30 12.264 3.735 4.600 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.400 3.430 4.962 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.459 4.499 5.330 1.00 0.00 N ATOM 0 H ASN A 30 10.840 2.216 5.389 1.00 0.00 H new ATOM 0 HA ASN A 30 9.580 3.471 3.418 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.380 2.489 2.863 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.691 4.072 2.565 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.775 4.858 6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.525 4.726 4.990 1.00 0.00 H new ATOM 481 N SER A 31 10.909 0.813 1.956 1.00 0.00 N ATOM 482 CA SER A 31 10.742 -0.116 0.844 1.00 0.00 C ATOM 483 C SER A 31 10.531 -1.539 1.353 1.00 0.00 C ATOM 484 O SER A 31 11.114 -1.962 2.351 1.00 0.00 O ATOM 485 CB SER A 31 11.963 -0.068 -0.076 1.00 0.00 C ATOM 486 OG SER A 31 13.165 -0.183 0.665 1.00 0.00 O ATOM 0 H SER A 31 11.764 0.676 2.496 1.00 0.00 H new ATOM 0 HA SER A 31 9.859 0.185 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.904 -0.875 -0.806 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.965 0.868 -0.635 1.00 0.00 H new ATOM 0 HG SER A 31 13.930 -0.151 0.054 1.00 0.00 H new ATOM 492 N PRO A 32 9.675 -2.296 0.651 1.00 0.00 N ATOM 493 CA PRO A 32 9.366 -3.683 1.012 1.00 0.00 C ATOM 494 C PRO A 32 10.544 -4.621 0.773 1.00 0.00 C ATOM 495 O PRO A 32 11.456 -4.305 0.009 1.00 0.00 O ATOM 496 CB PRO A 32 8.202 -4.040 0.084 1.00 0.00 C ATOM 497 CG PRO A 32 8.361 -3.135 -1.088 1.00 0.00 C ATOM 498 CD PRO A 32 8.943 -1.858 -0.549 1.00 0.00 C ATOM 0 HA PRO A 32 9.132 -3.785 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.242 -5.087 -0.216 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.242 -3.886 0.576 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.018 -3.578 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.402 -2.953 -1.573 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.605 -1.382 -1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.166 -1.134 -0.304 1.00 0.00 H new ATOM 506 N SER A 33 10.519 -5.775 1.431 1.00 0.00 N ATOM 507 CA SER A 33 11.588 -6.758 1.293 1.00 0.00 C ATOM 508 C SER A 33 11.093 -7.999 0.557 1.00 0.00 C ATOM 509 O SER A 33 9.899 -8.294 0.551 1.00 0.00 O ATOM 510 CB SER A 33 12.131 -7.149 2.668 1.00 0.00 C ATOM 511 OG SER A 33 11.076 -7.407 3.579 1.00 0.00 O ATOM 0 H SER A 33 9.770 -6.053 2.065 1.00 0.00 H new ATOM 0 HA SER A 33 12.390 -6.306 0.709 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.760 -8.034 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.762 -6.348 3.054 1.00 0.00 H new ATOM 0 HG SER A 33 11.450 -7.657 4.450 1.00 0.00 H new ATOM 517 N GLU A 34 12.021 -8.721 -0.064 1.00 0.00 N ATOM 518 CA GLU A 34 11.679 -9.930 -0.804 1.00 0.00 C ATOM 519 C GLU A 34 10.600 -10.726 -0.076 1.00 0.00 C ATOM 520 O GLU A 34 9.828 -11.455 -0.698 1.00 0.00 O ATOM 521 CB GLU A 34 12.922 -10.800 -1.005 1.00 0.00 C ATOM 522 CG GLU A 34 13.865 -10.275 -2.075 1.00 0.00 C ATOM 523 CD GLU A 34 14.909 -11.296 -2.483 1.00 0.00 C ATOM 524 OE1 GLU A 34 14.523 -12.424 -2.853 1.00 0.00 O ATOM 525 OE2 GLU A 34 16.113 -10.967 -2.431 1.00 0.00 O ATOM 0 H GLU A 34 13.014 -8.490 -0.069 1.00 0.00 H new ATOM 0 HA GLU A 34 11.291 -9.632 -1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.461 -10.872 -0.061 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.609 -11.810 -1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.287 -9.981 -2.951 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.363 -9.378 -1.707 1.00 0.00 H new ATOM 532 N GLU A 35 10.554 -10.580 1.244 1.00 0.00 N ATOM 533 CA GLU A 35 9.571 -11.287 2.057 1.00 0.00 C ATOM 534 C GLU A 35 8.200 -10.623 1.952 1.00 0.00 C ATOM 535 O GLU A 35 7.186 -11.297 1.777 1.00 0.00 O ATOM 536 CB GLU A 35 10.019 -11.329 3.519 1.00 0.00 C ATOM 537 CG GLU A 35 10.894 -12.525 3.854 1.00 0.00 C ATOM 538 CD GLU A 35 10.095 -13.803 4.020 1.00 0.00 C ATOM 539 OE1 GLU A 35 9.155 -14.023 3.227 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.409 -14.583 4.943 1.00 0.00 O ATOM 0 H GLU A 35 11.186 -9.979 1.773 1.00 0.00 H new ATOM 0 HA GLU A 35 9.492 -12.307 1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.565 -10.414 3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.137 -11.344 4.160 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.633 -12.663 3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.444 -12.322 4.773 1.00 0.00 H new ATOM 547 N GLN A 36 8.181 -9.299 2.062 1.00 0.00 N ATOM 548 CA GLN A 36 6.936 -8.544 1.981 1.00 0.00 C ATOM 549 C GLN A 36 6.427 -8.486 0.545 1.00 0.00 C ATOM 550 O GLN A 36 5.247 -8.723 0.284 1.00 0.00 O ATOM 551 CB GLN A 36 7.138 -7.127 2.521 1.00 0.00 C ATOM 552 CG GLN A 36 7.334 -7.072 4.028 1.00 0.00 C ATOM 553 CD GLN A 36 7.234 -5.663 4.578 1.00 0.00 C ATOM 554 OE1 GLN A 36 6.973 -4.713 3.840 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.443 -5.521 5.882 1.00 0.00 N ATOM 0 H GLN A 36 9.013 -8.727 2.207 1.00 0.00 H new ATOM 0 HA GLN A 36 6.191 -9.055 2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.005 -6.682 2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.274 -6.518 2.253 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.586 -7.701 4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.310 -7.488 4.279 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.657 -6.337 6.456 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.390 -4.596 6.309 1.00 0.00 H new ATOM 564 N ILE A 37 7.324 -8.169 -0.383 1.00 0.00 N ATOM 565 CA ILE A 37 6.965 -8.080 -1.793 1.00 0.00 C ATOM 566 C ILE A 37 6.212 -9.326 -2.248 1.00 0.00 C ATOM 567 O ILE A 37 5.385 -9.268 -3.158 1.00 0.00 O ATOM 568 CB ILE A 37 8.210 -7.895 -2.680 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.070 -6.744 -2.155 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.799 -7.641 -4.123 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.230 -6.394 -3.061 1.00 0.00 C ATOM 0 H ILE A 37 8.304 -7.970 -0.184 1.00 0.00 H new ATOM 0 HA ILE A 37 6.319 -7.208 -1.900 1.00 0.00 H new ATOM 0 HB ILE A 37 8.801 -8.810 -2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.442 -5.862 -2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.456 -7.009 -1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.690 -7.512 -4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.223 -8.490 -4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.189 -6.739 -4.174 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.796 -5.570 -2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.880 -7.262 -3.172 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.851 -6.097 -4.039 1.00 0.00 H new ATOM 583 N LYS A 38 6.501 -10.453 -1.606 1.00 0.00 N ATOM 584 CA LYS A 38 5.850 -11.714 -1.941 1.00 0.00 C ATOM 585 C LYS A 38 4.532 -11.862 -1.188 1.00 0.00 C ATOM 586 O LYS A 38 3.500 -12.174 -1.781 1.00 0.00 O ATOM 587 CB LYS A 38 6.772 -12.891 -1.614 1.00 0.00 C ATOM 588 CG LYS A 38 6.560 -14.097 -2.512 1.00 0.00 C ATOM 589 CD LYS A 38 7.134 -13.867 -3.900 1.00 0.00 C ATOM 590 CE LYS A 38 6.889 -15.062 -4.809 1.00 0.00 C ATOM 591 NZ LYS A 38 7.712 -16.238 -4.414 1.00 0.00 N ATOM 0 H LYS A 38 7.183 -10.519 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 38 5.639 -11.713 -3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.808 -12.564 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.614 -13.188 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.030 -14.973 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.494 -14.311 -2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.683 -12.977 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.205 -13.679 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.833 -15.331 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.118 -14.788 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.580 -17.002 -5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.715 -15.966 -4.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.416 -16.568 -3.473 1.00 0.00 H new ATOM 605 N GLU A 39 4.575 -11.636 0.121 1.00 0.00 N ATOM 606 CA GLU A 39 3.383 -11.744 0.954 1.00 0.00 C ATOM 607 C GLU A 39 2.269 -10.842 0.430 1.00 0.00 C ATOM 608 O GLU A 39 1.087 -11.151 0.575 1.00 0.00 O ATOM 609 CB GLU A 39 3.711 -11.378 2.403 1.00 0.00 C ATOM 610 CG GLU A 39 3.533 -9.901 2.713 1.00 0.00 C ATOM 611 CD GLU A 39 3.704 -9.590 4.187 1.00 0.00 C ATOM 612 OE1 GLU A 39 2.697 -9.645 4.924 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.842 -9.291 4.604 1.00 0.00 O ATOM 0 H GLU A 39 5.422 -11.377 0.627 1.00 0.00 H new ATOM 0 HA GLU A 39 3.038 -12.777 0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.074 -11.960 3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.741 -11.664 2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.256 -9.323 2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.541 -9.583 2.391 1.00 0.00 H new ATOM 620 N MET A 40 2.657 -9.726 -0.179 1.00 0.00 N ATOM 621 CA MET A 40 1.691 -8.780 -0.726 1.00 0.00 C ATOM 622 C MET A 40 1.200 -9.235 -2.096 1.00 0.00 C ATOM 623 O MET A 40 -0.002 -9.246 -2.362 1.00 0.00 O ATOM 624 CB MET A 40 2.315 -7.387 -0.831 1.00 0.00 C ATOM 625 CG MET A 40 2.399 -6.656 0.499 1.00 0.00 C ATOM 626 SD MET A 40 3.160 -5.028 0.350 1.00 0.00 S ATOM 627 CE MET A 40 4.893 -5.471 0.260 1.00 0.00 C ATOM 0 H MET A 40 3.632 -9.455 -0.306 1.00 0.00 H new ATOM 0 HA MET A 40 0.837 -8.738 -0.050 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.317 -7.478 -1.250 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.730 -6.788 -1.529 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.397 -6.548 0.914 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.972 -7.258 1.204 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.420 -5.055 1.119 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.992 -6.557 0.264 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.324 -5.071 -0.658 1.00 0.00 H new ATOM 637 N ALA A 41 2.136 -9.608 -2.962 1.00 0.00 N ATOM 638 CA ALA A 41 1.797 -10.066 -4.304 1.00 0.00 C ATOM 639 C ALA A 41 0.641 -11.059 -4.269 1.00 0.00 C ATOM 640 O ALA A 41 -0.148 -11.142 -5.211 1.00 0.00 O ATOM 641 CB ALA A 41 3.013 -10.691 -4.971 1.00 0.00 C ATOM 0 H ALA A 41 3.135 -9.602 -2.758 1.00 0.00 H new ATOM 0 HA ALA A 41 1.481 -9.201 -4.888 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.745 -11.029 -5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.811 -9.952 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.355 -11.541 -4.381 1.00 0.00 H new ATOM 647 N ASP A 42 0.546 -11.812 -3.179 1.00 0.00 N ATOM 648 CA ASP A 42 -0.514 -12.801 -3.022 1.00 0.00 C ATOM 649 C ASP A 42 -1.718 -12.197 -2.305 1.00 0.00 C ATOM 650 O ASP A 42 -2.865 -12.442 -2.680 1.00 0.00 O ATOM 651 CB ASP A 42 0.001 -14.014 -2.246 1.00 0.00 C ATOM 652 CG ASP A 42 -0.801 -15.268 -2.532 1.00 0.00 C ATOM 653 OD1 ASP A 42 -2.014 -15.147 -2.807 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.216 -16.370 -2.483 1.00 0.00 O ATOM 0 H ASP A 42 1.191 -11.756 -2.390 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.828 -13.122 -4.015 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.046 -14.188 -2.502 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.034 -13.800 -1.178 1.00 0.00 H new ATOM 659 N LYS A 43 -1.450 -11.407 -1.271 1.00 0.00 N ATOM 660 CA LYS A 43 -2.510 -10.767 -0.501 1.00 0.00 C ATOM 661 C LYS A 43 -3.397 -9.913 -1.401 1.00 0.00 C ATOM 662 O LYS A 43 -4.612 -9.852 -1.215 1.00 0.00 O ATOM 663 CB LYS A 43 -1.910 -9.903 0.611 1.00 0.00 C ATOM 664 CG LYS A 43 -1.616 -10.672 1.887 1.00 0.00 C ATOM 665 CD LYS A 43 -1.115 -9.754 2.989 1.00 0.00 C ATOM 666 CE LYS A 43 -0.351 -10.526 4.053 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.242 -11.434 4.827 1.00 0.00 N ATOM 0 H LYS A 43 -0.507 -11.194 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.123 -11.549 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.987 -9.449 0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.598 -9.088 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.519 -11.183 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.870 -11.441 1.686 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.469 -8.988 2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.960 -9.239 3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.440 -11.109 3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.132 -9.825 4.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.683 -11.942 5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.982 -10.875 5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.684 -12.120 4.182 1.00 0.00 H new ATOM 681 N SER A 44 -2.781 -9.255 -2.378 1.00 0.00 N ATOM 682 CA SER A 44 -3.514 -8.402 -3.306 1.00 0.00 C ATOM 683 C SER A 44 -3.681 -9.088 -4.659 1.00 0.00 C ATOM 684 O SER A 44 -4.749 -9.035 -5.267 1.00 0.00 O ATOM 685 CB SER A 44 -2.791 -7.066 -3.485 1.00 0.00 C ATOM 686 OG SER A 44 -1.710 -7.189 -4.393 1.00 0.00 O ATOM 0 H SER A 44 -1.776 -9.296 -2.547 1.00 0.00 H new ATOM 0 HA SER A 44 -4.503 -8.218 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.492 -6.315 -3.849 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.422 -6.716 -2.521 1.00 0.00 H new ATOM 0 HG SER A 44 -1.027 -7.779 -4.011 1.00 0.00 H new ATOM 692 N GLY A 45 -2.614 -9.732 -5.124 1.00 0.00 N ATOM 693 CA GLY A 45 -2.662 -10.419 -6.401 1.00 0.00 C ATOM 694 C GLY A 45 -1.775 -9.767 -7.444 1.00 0.00 C ATOM 695 O GLY A 45 -1.714 -10.219 -8.588 1.00 0.00 O ATOM 0 H GLY A 45 -1.718 -9.790 -4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.355 -11.456 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.690 -10.436 -6.762 1.00 0.00 H new ATOM 699 N LEU A 46 -1.088 -8.700 -7.050 1.00 0.00 N ATOM 700 CA LEU A 46 -0.202 -7.983 -7.960 1.00 0.00 C ATOM 701 C LEU A 46 1.166 -8.655 -8.031 1.00 0.00 C ATOM 702 O LEU A 46 1.623 -9.290 -7.080 1.00 0.00 O ATOM 703 CB LEU A 46 -0.045 -6.529 -7.510 1.00 0.00 C ATOM 704 CG LEU A 46 -1.310 -5.672 -7.559 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.268 -4.596 -6.484 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.478 -5.046 -8.936 1.00 0.00 C ATOM 0 H LEU A 46 -1.128 -8.313 -6.107 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.649 -8.004 -8.954 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.334 -6.525 -6.488 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.714 -6.057 -8.133 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.169 -6.315 -7.367 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.177 -3.996 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.197 -5.065 -5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.401 -3.955 -6.644 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.384 -4.440 -8.952 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.616 -4.417 -9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.555 -5.833 -9.686 1.00 0.00 H new ATOM 718 N PRO A 47 1.837 -8.512 -9.183 1.00 0.00 N ATOM 719 CA PRO A 47 3.163 -9.096 -9.405 1.00 0.00 C ATOM 720 C PRO A 47 4.244 -8.410 -8.577 1.00 0.00 C ATOM 721 O PRO A 47 3.985 -7.409 -7.909 1.00 0.00 O ATOM 722 CB PRO A 47 3.407 -8.866 -10.898 1.00 0.00 C ATOM 723 CG PRO A 47 2.567 -7.684 -11.242 1.00 0.00 C ATOM 724 CD PRO A 47 1.352 -7.769 -10.358 1.00 0.00 C ATOM 0 HA PRO A 47 3.201 -10.145 -9.110 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.461 -8.676 -11.102 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.121 -9.739 -11.485 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.111 -6.755 -11.070 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.286 -7.698 -12.295 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.984 -6.780 -10.084 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.531 -8.289 -10.852 1.00 0.00 H new ATOM 732 N GLN A 48 5.455 -8.955 -8.626 1.00 0.00 N ATOM 733 CA GLN A 48 6.575 -8.394 -7.879 1.00 0.00 C ATOM 734 C GLN A 48 7.169 -7.193 -8.608 1.00 0.00 C ATOM 735 O GLN A 48 7.933 -6.419 -8.032 1.00 0.00 O ATOM 736 CB GLN A 48 7.654 -9.457 -7.661 1.00 0.00 C ATOM 737 CG GLN A 48 7.344 -10.413 -6.521 1.00 0.00 C ATOM 738 CD GLN A 48 8.577 -11.134 -6.013 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.411 -11.590 -6.796 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.700 -11.241 -4.695 1.00 0.00 N ATOM 0 H GLN A 48 5.686 -9.783 -9.174 1.00 0.00 H new ATOM 0 HA GLN A 48 6.202 -8.060 -6.911 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.780 -10.029 -8.580 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.605 -8.962 -7.461 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.888 -9.859 -5.701 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.611 -11.147 -6.856 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.985 -10.848 -4.083 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.509 -11.716 -4.295 1.00 0.00 H new ATOM 749 N LYS A 49 6.812 -7.043 -9.879 1.00 0.00 N ATOM 750 CA LYS A 49 7.307 -5.936 -10.688 1.00 0.00 C ATOM 751 C LYS A 49 6.431 -4.700 -10.513 1.00 0.00 C ATOM 752 O LYS A 49 6.927 -3.573 -10.496 1.00 0.00 O ATOM 753 CB LYS A 49 7.354 -6.337 -12.164 1.00 0.00 C ATOM 754 CG LYS A 49 5.983 -6.578 -12.773 1.00 0.00 C ATOM 755 CD LYS A 49 6.077 -7.381 -14.059 1.00 0.00 C ATOM 756 CE LYS A 49 6.423 -6.495 -15.246 1.00 0.00 C ATOM 757 NZ LYS A 49 6.737 -7.295 -16.462 1.00 0.00 N ATOM 0 H LYS A 49 6.181 -7.675 -10.371 1.00 0.00 H new ATOM 0 HA LYS A 49 8.315 -5.695 -10.351 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.861 -5.554 -12.729 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.952 -7.242 -12.267 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.354 -7.108 -12.057 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.500 -5.622 -12.975 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.835 -8.157 -13.950 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.129 -7.885 -14.244 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.588 -5.827 -15.456 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.277 -5.867 -14.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.968 -6.655 -17.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.550 -7.914 -16.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.913 -7.875 -16.718 1.00 0.00 H new ATOM 771 N VAL A 50 5.127 -4.918 -10.382 1.00 0.00 N ATOM 772 CA VAL A 50 4.182 -3.822 -10.206 1.00 0.00 C ATOM 773 C VAL A 50 4.298 -3.215 -8.812 1.00 0.00 C ATOM 774 O VAL A 50 4.275 -1.994 -8.652 1.00 0.00 O ATOM 775 CB VAL A 50 2.732 -4.289 -10.431 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.749 -3.263 -9.886 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.479 -4.548 -11.909 1.00 0.00 C ATOM 0 H VAL A 50 4.700 -5.844 -10.394 1.00 0.00 H new ATOM 0 HA VAL A 50 4.432 -3.066 -10.951 1.00 0.00 H new ATOM 0 HB VAL A 50 2.582 -5.224 -9.890 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.730 -3.611 -10.054 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.916 -3.131 -8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.897 -2.311 -10.396 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.449 -4.877 -12.050 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.647 -3.631 -12.473 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.159 -5.322 -12.264 1.00 0.00 H new ATOM 787 N ILE A 51 4.423 -4.075 -7.807 1.00 0.00 N ATOM 788 CA ILE A 51 4.545 -3.623 -6.427 1.00 0.00 C ATOM 789 C ILE A 51 5.864 -2.892 -6.202 1.00 0.00 C ATOM 790 O ILE A 51 5.882 -1.735 -5.783 1.00 0.00 O ATOM 791 CB ILE A 51 4.448 -4.800 -5.439 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.073 -5.464 -5.536 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.712 -4.323 -4.019 1.00 0.00 C ATOM 794 CD1 ILE A 51 2.956 -6.734 -4.722 1.00 0.00 C ATOM 0 H ILE A 51 4.442 -5.088 -7.923 1.00 0.00 H new ATOM 0 HA ILE A 51 3.717 -2.937 -6.245 1.00 0.00 H new ATOM 0 HB ILE A 51 5.206 -5.538 -5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.313 -4.757 -5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.861 -5.691 -6.581 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.640 -5.167 -3.332 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.711 -3.892 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.974 -3.569 -3.746 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.955 -7.150 -4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.693 -7.458 -5.070 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.136 -6.510 -3.671 1.00 0.00 H new ATOM 806 N LYS A 52 6.968 -3.575 -6.484 1.00 0.00 N ATOM 807 CA LYS A 52 8.294 -2.992 -6.316 1.00 0.00 C ATOM 808 C LYS A 52 8.372 -1.620 -6.978 1.00 0.00 C ATOM 809 O LYS A 52 8.807 -0.646 -6.363 1.00 0.00 O ATOM 810 CB LYS A 52 9.359 -3.917 -6.907 1.00 0.00 C ATOM 811 CG LYS A 52 9.842 -4.984 -5.941 1.00 0.00 C ATOM 812 CD LYS A 52 10.863 -5.905 -6.590 1.00 0.00 C ATOM 813 CE LYS A 52 12.277 -5.365 -6.437 1.00 0.00 C ATOM 814 NZ LYS A 52 12.628 -4.414 -7.527 1.00 0.00 N ATOM 0 H LYS A 52 6.971 -4.534 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 52 8.479 -2.872 -5.248 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.955 -4.400 -7.797 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.211 -3.318 -7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.284 -4.509 -5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.992 -5.571 -5.591 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.800 -6.895 -6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.629 -6.021 -7.648 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.372 -4.864 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.984 -6.194 -6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.581 -4.631 -7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.940 -4.504 -8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.609 -3.442 -7.159 1.00 0.00 H new ATOM 828 N HIS A 53 7.947 -1.550 -8.236 1.00 0.00 N ATOM 829 CA HIS A 53 7.967 -0.296 -8.981 1.00 0.00 C ATOM 830 C HIS A 53 7.164 0.780 -8.257 1.00 0.00 C ATOM 831 O HIS A 53 7.672 1.866 -7.979 1.00 0.00 O ATOM 832 CB HIS A 53 7.408 -0.506 -10.389 1.00 0.00 C ATOM 833 CG HIS A 53 8.449 -0.884 -11.396 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.529 -0.311 -12.648 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.459 -1.784 -11.331 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.541 -0.842 -13.310 1.00 0.00 C ATOM 837 NE2 HIS A 53 10.122 -1.739 -12.533 1.00 0.00 N ATOM 0 H HIS A 53 7.585 -2.346 -8.760 1.00 0.00 H new ATOM 0 HA HIS A 53 9.002 0.037 -9.055 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.646 -1.285 -10.356 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.914 0.409 -10.715 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.698 -2.419 -10.491 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.842 -0.587 -14.315 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.932 -2.306 -12.785 1.00 0.00 H new ATOM 846 N TRP A 54 5.908 0.470 -7.954 1.00 0.00 N ATOM 847 CA TRP A 54 5.034 1.411 -7.263 1.00 0.00 C ATOM 848 C TRP A 54 5.759 2.067 -6.093 1.00 0.00 C ATOM 849 O TRP A 54 5.739 3.290 -5.945 1.00 0.00 O ATOM 850 CB TRP A 54 3.776 0.698 -6.764 1.00 0.00 C ATOM 851 CG TRP A 54 2.911 1.559 -5.894 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.840 2.309 -6.288 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.046 1.759 -4.483 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.301 2.963 -5.207 1.00 0.00 N ATOM 855 CE2 TRP A 54 2.022 2.642 -4.087 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.931 1.277 -3.514 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.862 3.052 -2.766 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.771 1.686 -2.204 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.742 2.565 -1.839 1.00 0.00 C ATOM 0 H TRP A 54 5.473 -0.425 -8.176 1.00 0.00 H new ATOM 0 HA TRP A 54 4.746 2.189 -7.970 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.194 0.360 -7.622 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.068 -0.192 -6.206 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.471 2.378 -7.301 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.494 3.587 -5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.725 0.597 -3.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.071 3.731 -2.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.451 1.322 -1.448 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.642 2.864 -0.806 1.00 0.00 H new ATOM 870 N PHE A 55 6.398 1.249 -5.264 1.00 0.00 N ATOM 871 CA PHE A 55 7.128 1.751 -4.106 1.00 0.00 C ATOM 872 C PHE A 55 8.195 2.757 -4.530 1.00 0.00 C ATOM 873 O PHE A 55 8.407 3.771 -3.864 1.00 0.00 O ATOM 874 CB PHE A 55 7.777 0.594 -3.344 1.00 0.00 C ATOM 875 CG PHE A 55 6.891 0.001 -2.287 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.787 0.593 -1.038 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.161 -1.150 -2.541 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.972 0.050 -0.063 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.344 -1.697 -1.570 1.00 0.00 C ATOM 880 CZ PHE A 55 5.250 -1.097 -0.329 1.00 0.00 C ATOM 0 H PHE A 55 6.425 0.235 -5.372 1.00 0.00 H new ATOM 0 HA PHE A 55 6.417 2.255 -3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.056 -0.186 -4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.698 0.947 -2.879 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.350 1.490 -0.824 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.232 -1.624 -3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.900 0.522 0.906 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.779 -2.593 -1.781 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.613 -1.524 0.432 1.00 0.00 H new ATOM 890 N ARG A 56 8.863 2.468 -5.642 1.00 0.00 N ATOM 891 CA ARG A 56 9.909 3.345 -6.155 1.00 0.00 C ATOM 892 C ARG A 56 9.312 4.634 -6.712 1.00 0.00 C ATOM 893 O ARG A 56 9.659 5.731 -6.275 1.00 0.00 O ATOM 894 CB ARG A 56 10.715 2.632 -7.241 1.00 0.00 C ATOM 895 CG ARG A 56 12.028 3.320 -7.576 1.00 0.00 C ATOM 896 CD ARG A 56 12.569 2.864 -8.922 1.00 0.00 C ATOM 897 NE ARG A 56 13.397 1.667 -8.802 1.00 0.00 N ATOM 898 CZ ARG A 56 13.627 0.829 -9.807 1.00 0.00 C ATOM 899 NH1 ARG A 56 13.094 1.056 -11.000 1.00 0.00 N ATOM 900 NH2 ARG A 56 14.391 -0.239 -9.620 1.00 0.00 N ATOM 0 H ARG A 56 8.699 1.633 -6.205 1.00 0.00 H new ATOM 0 HA ARG A 56 10.573 3.600 -5.329 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.921 1.612 -6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.110 2.563 -8.145 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.881 4.400 -7.589 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.760 3.107 -6.797 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.738 2.663 -9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.156 3.667 -9.368 1.00 0.00 H new ATOM 0 HE ARG A 56 13.822 1.463 -7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.506 1.876 -11.148 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.273 0.411 -11.769 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.803 -0.418 -8.704 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.567 -0.882 -10.392 1.00 0.00 H new ATOM 914 N ASN A 57 8.413 4.494 -7.681 1.00 0.00 N ATOM 915 CA ASN A 57 7.769 5.647 -8.299 1.00 0.00 C ATOM 916 C ASN A 57 7.353 6.668 -7.245 1.00 0.00 C ATOM 917 O ASN A 57 7.679 7.851 -7.347 1.00 0.00 O ATOM 918 CB ASN A 57 6.546 5.203 -9.105 1.00 0.00 C ATOM 919 CG ASN A 57 5.602 6.352 -9.403 1.00 0.00 C ATOM 920 OD1 ASN A 57 6.020 7.507 -9.489 1.00 0.00 O ATOM 921 ND2 ASN A 57 4.321 6.039 -9.563 1.00 0.00 N ATOM 0 H ASN A 57 8.114 3.593 -8.055 1.00 0.00 H new ATOM 0 HA ASN A 57 8.488 6.117 -8.970 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.875 4.754 -10.042 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.011 4.431 -8.553 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.639 6.770 -9.766 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.019 5.068 -9.483 1.00 0.00 H new ATOM 928 N THR A 58 6.632 6.203 -6.230 1.00 0.00 N ATOM 929 CA THR A 58 6.171 7.075 -5.156 1.00 0.00 C ATOM 930 C THR A 58 7.329 7.507 -4.264 1.00 0.00 C ATOM 931 O THR A 58 7.678 8.687 -4.211 1.00 0.00 O ATOM 932 CB THR A 58 5.101 6.383 -4.291 1.00 0.00 C ATOM 933 OG1 THR A 58 3.991 5.991 -5.105 1.00 0.00 O ATOM 934 CG2 THR A 58 4.622 7.308 -3.182 1.00 0.00 C ATOM 0 H THR A 58 6.354 5.227 -6.129 1.00 0.00 H new ATOM 0 HA THR A 58 5.732 7.954 -5.628 1.00 0.00 H new ATOM 0 HB THR A 58 5.548 5.498 -3.838 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.316 5.550 -4.548 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.867 6.798 -2.584 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.465 7.581 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.191 8.208 -3.620 1.00 0.00 H new ATOM 942 N LEU A 59 7.921 6.546 -3.565 1.00 0.00 N ATOM 943 CA LEU A 59 9.042 6.827 -2.674 1.00 0.00 C ATOM 944 C LEU A 59 9.962 7.886 -3.274 1.00 0.00 C ATOM 945 O LEU A 59 10.220 8.920 -2.658 1.00 0.00 O ATOM 946 CB LEU A 59 9.832 5.547 -2.397 1.00 0.00 C ATOM 947 CG LEU A 59 11.125 5.716 -1.598 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.822 5.853 -0.114 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.063 4.544 -1.847 1.00 0.00 C ATOM 0 H LEU A 59 7.644 5.565 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 59 8.641 7.210 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.185 4.853 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.077 5.081 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 59 11.619 6.628 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.754 5.972 0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.189 6.726 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.305 4.959 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.978 4.681 -1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.577 3.618 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.307 4.492 -2.908 1.00 0.00 H new