USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 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= -0.0971 K(o=0.048,f=-9.2) USER MOD Set 1.2: A 36 GLN : amide:sc= 0.145 K(o=0.048,f=-9.2!) USER MOD Set 2.1: A 25 TYR OH : rot 163:sc= 0.62 USER MOD Set 2.2: A 43 LYS NZ :NH3+ -134:sc= 0.387 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00236 USER MOD Single : A 18 GLN : amide:sc= -3.49 K(o=-3.5,f=-6.7!) USER MOD Single : A 24 GLN : amide:sc= -1.91 X(o=-1.9,f=-1.5) USER MOD Single : A 30 ASN : amide:sc= -0.498 X(o=-0.5,f=-0.4) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0169 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -128:sc= -3.29 (180deg=-6.01!) USER MOD Single : A 44 SER OG : rot -64:sc= 0.0887 USER MOD Single : A 48 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.67) 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= -1.21! K(o=-1.2!,f=-0.36) USER MOD Single : A 57 ASN : amide:sc= -0.0264 X(o=-0.026,f=0) USER MOD Single : A 58 THR OG1 : rot 85:sc= 0.805 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.092 -0.636 -7.528 1.00 0.00 N ATOM 208 CA THR A 15 -7.307 -0.180 -6.865 1.00 0.00 C ATOM 209 C THR A 15 -7.014 0.292 -5.446 1.00 0.00 C ATOM 210 O THR A 15 -5.868 0.269 -4.997 1.00 0.00 O ATOM 211 CB THR A 15 -8.372 -1.292 -6.815 1.00 0.00 C ATOM 212 OG1 THR A 15 -8.147 -2.134 -5.678 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.341 -2.128 -8.086 1.00 0.00 C ATOM 0 HA THR A 15 -7.692 0.655 -7.451 1.00 0.00 H new ATOM 0 HB THR A 15 -9.352 -0.823 -6.731 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.829 -2.838 -5.652 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.101 -2.907 -8.028 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.541 -1.489 -8.946 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.359 -2.588 -8.195 1.00 0.00 H new ATOM 221 N ASP A 16 -8.057 0.720 -4.742 1.00 0.00 N ATOM 222 CA ASP A 16 -7.911 1.196 -3.372 1.00 0.00 C ATOM 223 C ASP A 16 -7.636 0.036 -2.420 1.00 0.00 C ATOM 224 O ASP A 16 -6.810 0.146 -1.514 1.00 0.00 O ATOM 225 CB ASP A 16 -9.171 1.944 -2.933 1.00 0.00 C ATOM 226 CG ASP A 16 -9.150 2.299 -1.459 1.00 0.00 C ATOM 227 OD1 ASP A 16 -9.040 1.373 -0.627 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.242 3.501 -1.137 1.00 0.00 O ATOM 0 H ASP A 16 -9.012 0.747 -5.098 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.062 1.879 -3.339 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.272 2.856 -3.522 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.046 1.330 -3.143 1.00 0.00 H new ATOM 233 N ASP A 17 -8.335 -1.074 -2.631 1.00 0.00 N ATOM 234 CA ASP A 17 -8.166 -2.255 -1.792 1.00 0.00 C ATOM 235 C ASP A 17 -6.760 -2.830 -1.939 1.00 0.00 C ATOM 236 O ASP A 17 -6.232 -3.445 -1.014 1.00 0.00 O ATOM 237 CB ASP A 17 -9.205 -3.317 -2.154 1.00 0.00 C ATOM 238 CG ASP A 17 -10.547 -3.062 -1.497 1.00 0.00 C ATOM 239 OD1 ASP A 17 -11.257 -2.135 -1.939 1.00 0.00 O ATOM 240 OD2 ASP A 17 -10.887 -3.788 -0.539 1.00 0.00 O ATOM 0 H ASP A 17 -9.024 -1.181 -3.376 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.310 -1.956 -0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.333 -3.342 -3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.837 -4.298 -1.853 1.00 0.00 H new ATOM 245 N GLN A 18 -6.162 -2.625 -3.108 1.00 0.00 N ATOM 246 CA GLN A 18 -4.819 -3.125 -3.377 1.00 0.00 C ATOM 247 C GLN A 18 -3.766 -2.097 -2.976 1.00 0.00 C ATOM 248 O GLN A 18 -2.721 -2.446 -2.425 1.00 0.00 O ATOM 249 CB GLN A 18 -4.669 -3.476 -4.858 1.00 0.00 C ATOM 250 CG GLN A 18 -5.270 -4.823 -5.228 1.00 0.00 C ATOM 251 CD GLN A 18 -4.549 -5.485 -6.386 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.100 -6.627 -6.281 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.436 -4.770 -7.499 1.00 0.00 N ATOM 0 H GLN A 18 -6.586 -2.116 -3.884 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.667 -4.025 -2.781 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.144 -2.699 -5.457 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.610 -3.476 -5.117 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.238 -5.482 -4.360 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.320 -4.689 -5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.823 -3.827 -7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.962 -5.163 -8.312 1.00 0.00 H new ATOM 262 N LEU A 19 -4.046 -0.830 -3.258 1.00 0.00 N ATOM 263 CA LEU A 19 -3.123 0.250 -2.928 1.00 0.00 C ATOM 264 C LEU A 19 -2.926 0.356 -1.419 1.00 0.00 C ATOM 265 O LEU A 19 -1.797 0.421 -0.933 1.00 0.00 O ATOM 266 CB LEU A 19 -3.641 1.578 -3.481 1.00 0.00 C ATOM 267 CG LEU A 19 -2.733 2.791 -3.276 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.454 2.643 -4.085 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.461 4.073 -3.655 1.00 0.00 C ATOM 0 H LEU A 19 -4.905 -0.525 -3.715 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.160 0.024 -3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.819 1.459 -4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.606 1.789 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.467 2.847 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.820 3.516 -3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.923 1.746 -3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.701 2.561 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.799 4.926 -3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.758 4.027 -4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.348 4.186 -3.031 1.00 0.00 H new ATOM 281 N ARG A 20 -4.033 0.371 -0.683 1.00 0.00 N ATOM 282 CA ARG A 20 -3.983 0.468 0.771 1.00 0.00 C ATOM 283 C ARG A 20 -2.990 -0.536 1.349 1.00 0.00 C ATOM 284 O ARG A 20 -2.359 -0.282 2.375 1.00 0.00 O ATOM 285 CB ARG A 20 -5.371 0.230 1.368 1.00 0.00 C ATOM 286 CG ARG A 20 -5.899 -1.177 1.141 1.00 0.00 C ATOM 287 CD ARG A 20 -7.292 -1.350 1.725 1.00 0.00 C ATOM 288 NE ARG A 20 -7.274 -1.368 3.186 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.353 -1.172 3.936 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.528 -0.945 3.366 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.257 -1.203 5.259 1.00 0.00 N ATOM 0 H ARG A 20 -4.975 0.317 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.651 1.473 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.335 0.427 2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.071 0.946 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.922 -1.390 0.072 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.221 -1.899 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.933 -0.539 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.727 -2.279 1.356 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.385 -1.540 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.605 -0.921 2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.355 -0.795 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.354 -1.377 5.701 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.086 -1.052 5.834 1.00 0.00 H new ATOM 305 N VAL A 21 -2.857 -1.679 0.683 1.00 0.00 N ATOM 306 CA VAL A 21 -1.942 -2.722 1.129 1.00 0.00 C ATOM 307 C VAL A 21 -0.490 -2.304 0.923 1.00 0.00 C ATOM 308 O VAL A 21 0.388 -2.662 1.709 1.00 0.00 O ATOM 309 CB VAL A 21 -2.193 -4.047 0.385 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.174 -5.096 0.802 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.611 -4.538 0.637 1.00 0.00 C ATOM 0 H VAL A 21 -3.372 -1.906 -0.168 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.128 -2.871 2.193 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.078 -3.871 -0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.368 -6.025 0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.170 -4.743 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.252 -5.273 1.875 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.772 -5.475 0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.756 -4.699 1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.323 -3.792 0.282 1.00 0.00 H new ATOM 321 N LEU A 22 -0.244 -1.544 -0.138 1.00 0.00 N ATOM 322 CA LEU A 22 1.102 -1.076 -0.448 1.00 0.00 C ATOM 323 C LEU A 22 1.447 0.168 0.365 1.00 0.00 C ATOM 324 O LEU A 22 2.618 0.455 0.612 1.00 0.00 O ATOM 325 CB LEU A 22 1.226 -0.773 -1.942 1.00 0.00 C ATOM 326 CG LEU A 22 0.579 -1.785 -2.888 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.505 -1.224 -4.300 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.348 -3.097 -2.873 1.00 0.00 C ATOM 0 H LEU A 22 -0.959 -1.239 -0.798 1.00 0.00 H new ATOM 0 HA LEU A 22 1.805 -1.866 -0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.785 0.205 -2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.285 -0.699 -2.191 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.436 -1.979 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.042 -1.958 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.091 -0.311 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.511 -1.000 -4.656 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.873 -3.805 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.375 -2.921 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.348 -3.507 -1.863 1.00 0.00 H new ATOM 340 N ARG A 23 0.419 0.901 0.780 1.00 0.00 N ATOM 341 CA ARG A 23 0.613 2.113 1.566 1.00 0.00 C ATOM 342 C ARG A 23 0.845 1.777 3.036 1.00 0.00 C ATOM 343 O ARG A 23 1.811 2.239 3.642 1.00 0.00 O ATOM 344 CB ARG A 23 -0.601 3.035 1.429 1.00 0.00 C ATOM 345 CG ARG A 23 -0.739 3.660 0.050 1.00 0.00 C ATOM 346 CD ARG A 23 0.106 4.918 -0.079 1.00 0.00 C ATOM 347 NE ARG A 23 -0.299 5.948 0.873 1.00 0.00 N ATOM 348 CZ ARG A 23 0.017 7.232 0.745 1.00 0.00 C ATOM 349 NH1 ARG A 23 0.737 7.641 -0.290 1.00 0.00 N ATOM 350 NH2 ARG A 23 -0.388 8.110 1.654 1.00 0.00 N ATOM 0 H ARG A 23 -0.557 0.676 0.585 1.00 0.00 H new ATOM 0 HA ARG A 23 1.496 2.626 1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.504 2.468 1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.530 3.829 2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.438 2.939 -0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.785 3.902 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.155 4.668 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.023 5.309 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.855 5.666 1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.050 6.969 -0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.978 8.627 -0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.942 7.799 2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.145 9.096 1.555 1.00 0.00 H new ATOM 364 N GLN A 24 -0.046 0.969 3.601 1.00 0.00 N ATOM 365 CA GLN A 24 0.062 0.572 5.000 1.00 0.00 C ATOM 366 C GLN A 24 1.499 0.199 5.350 1.00 0.00 C ATOM 367 O GLN A 24 2.028 0.623 6.378 1.00 0.00 O ATOM 368 CB GLN A 24 -0.869 -0.606 5.291 1.00 0.00 C ATOM 369 CG GLN A 24 -0.492 -1.878 4.547 1.00 0.00 C ATOM 370 CD GLN A 24 -1.475 -3.007 4.786 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.376 -2.895 5.618 1.00 0.00 O ATOM 372 NE2 GLN A 24 -1.307 -4.102 4.055 1.00 0.00 N ATOM 0 H GLN A 24 -0.850 0.577 3.112 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.234 1.421 5.617 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.864 -0.807 6.362 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.888 -0.327 5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.439 -1.667 3.479 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.503 -2.196 4.859 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.546 -4.151 3.377 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.938 -4.895 4.171 1.00 0.00 H new ATOM 381 N TYR A 25 2.125 -0.596 4.490 1.00 0.00 N ATOM 382 CA TYR A 25 3.500 -1.029 4.709 1.00 0.00 C ATOM 383 C TYR A 25 4.460 0.155 4.644 1.00 0.00 C ATOM 384 O TYR A 25 5.419 0.235 5.413 1.00 0.00 O ATOM 385 CB TYR A 25 3.898 -2.081 3.673 1.00 0.00 C ATOM 386 CG TYR A 25 3.565 -3.496 4.088 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.290 -4.014 3.901 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.526 -4.315 4.668 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.981 -5.307 4.279 1.00 0.00 C ATOM 390 CE2 TYR A 25 4.227 -5.609 5.048 1.00 0.00 C ATOM 391 CZ TYR A 25 2.953 -6.100 4.851 1.00 0.00 C ATOM 392 OH TYR A 25 2.650 -7.388 5.230 1.00 0.00 O ATOM 0 H TYR A 25 1.702 -0.954 3.634 1.00 0.00 H new ATOM 0 HA TYR A 25 3.561 -1.469 5.704 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.395 -1.860 2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.970 -2.008 3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.527 -3.396 3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.524 -3.933 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.984 -5.694 4.127 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.986 -6.233 5.497 1.00 0.00 H new ATOM 0 HH TYR A 25 3.479 -7.895 5.359 1.00 0.00 H new ATOM 402 N PHE A 26 4.195 1.073 3.721 1.00 0.00 N ATOM 403 CA PHE A 26 5.035 2.253 3.554 1.00 0.00 C ATOM 404 C PHE A 26 5.412 2.849 4.907 1.00 0.00 C ATOM 405 O PHE A 26 6.547 3.279 5.113 1.00 0.00 O ATOM 406 CB PHE A 26 4.314 3.303 2.705 1.00 0.00 C ATOM 407 CG PHE A 26 5.243 4.271 2.031 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.910 3.917 0.869 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.451 5.535 2.559 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.765 4.805 0.245 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.305 6.427 1.940 1.00 0.00 C ATOM 412 CZ PHE A 26 6.964 6.062 0.783 1.00 0.00 C ATOM 0 H PHE A 26 3.405 1.023 3.077 1.00 0.00 H new ATOM 0 HA PHE A 26 5.949 1.948 3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.717 2.797 1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.622 3.858 3.338 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.760 2.935 0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.940 5.826 3.465 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.277 4.517 -0.661 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.457 7.410 2.361 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.634 6.758 0.299 1.00 0.00 H new ATOM 422 N ASP A 27 4.452 2.871 5.825 1.00 0.00 N ATOM 423 CA ASP A 27 4.682 3.414 7.159 1.00 0.00 C ATOM 424 C ASP A 27 5.650 2.533 7.944 1.00 0.00 C ATOM 425 O ASP A 27 6.658 3.013 8.464 1.00 0.00 O ATOM 426 CB ASP A 27 3.360 3.540 7.916 1.00 0.00 C ATOM 427 CG ASP A 27 3.417 4.589 9.009 1.00 0.00 C ATOM 428 OD1 ASP A 27 3.159 5.773 8.709 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.720 4.225 10.165 1.00 0.00 O ATOM 0 H ASP A 27 3.507 2.519 5.670 1.00 0.00 H new ATOM 0 HA ASP A 27 5.125 4.404 7.051 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.565 3.793 7.214 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.102 2.576 8.355 1.00 0.00 H new ATOM 434 N ILE A 28 5.336 1.245 8.025 1.00 0.00 N ATOM 435 CA ILE A 28 6.178 0.298 8.746 1.00 0.00 C ATOM 436 C ILE A 28 7.604 0.307 8.206 1.00 0.00 C ATOM 437 O ILE A 28 8.562 0.484 8.957 1.00 0.00 O ATOM 438 CB ILE A 28 5.617 -1.134 8.660 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.270 -1.222 9.380 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.606 -2.127 9.251 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.086 -0.935 8.484 1.00 0.00 C ATOM 0 H ILE A 28 4.505 0.833 7.601 1.00 0.00 H new ATOM 0 HA ILE A 28 6.186 0.614 9.789 1.00 0.00 H new ATOM 0 HB ILE A 28 5.463 -1.385 7.611 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.159 -2.219 9.806 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.265 -0.518 10.212 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.195 -3.134 9.183 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.544 -2.080 8.698 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.789 -1.880 10.297 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.165 -1.015 9.061 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.173 0.073 8.078 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.066 -1.655 7.666 1.00 0.00 H new ATOM 453 N ASN A 29 7.735 0.117 6.897 1.00 0.00 N ATOM 454 CA ASN A 29 9.045 0.105 6.254 1.00 0.00 C ATOM 455 C ASN A 29 8.997 0.821 4.908 1.00 0.00 C ATOM 456 O ASN A 29 8.178 0.494 4.049 1.00 0.00 O ATOM 457 CB ASN A 29 9.528 -1.334 6.063 1.00 0.00 C ATOM 458 CG ASN A 29 8.473 -2.219 5.429 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.764 -2.951 6.120 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.364 -2.156 4.107 1.00 0.00 N ATOM 0 H ASN A 29 6.951 -0.031 6.261 1.00 0.00 H new ATOM 0 HA ASN A 29 9.745 0.634 6.901 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.422 -1.334 5.439 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.814 -1.750 7.029 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.671 -2.729 3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.973 -1.535 3.574 1.00 0.00 H new ATOM 467 N ASN A 30 9.880 1.798 4.731 1.00 0.00 N ATOM 468 CA ASN A 30 9.938 2.560 3.489 1.00 0.00 C ATOM 469 C ASN A 30 9.714 1.653 2.283 1.00 0.00 C ATOM 470 O ASN A 30 8.731 1.800 1.557 1.00 0.00 O ATOM 471 CB ASN A 30 11.289 3.269 3.365 1.00 0.00 C ATOM 472 CG ASN A 30 11.813 3.754 4.702 1.00 0.00 C ATOM 473 OD1 ASN A 30 12.970 3.517 5.051 1.00 0.00 O ATOM 474 ND2 ASN A 30 10.961 4.436 5.460 1.00 0.00 N ATOM 0 H ASN A 30 10.565 2.081 5.432 1.00 0.00 H new ATOM 0 HA ASN A 30 9.144 3.306 3.512 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.014 2.588 2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.190 4.117 2.687 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.257 4.786 6.371 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.011 4.609 5.131 1.00 0.00 H new ATOM 481 N SER A 31 10.633 0.715 2.076 1.00 0.00 N ATOM 482 CA SER A 31 10.538 -0.214 0.956 1.00 0.00 C ATOM 483 C SER A 31 10.340 -1.643 1.452 1.00 0.00 C ATOM 484 O SER A 31 10.909 -2.062 2.460 1.00 0.00 O ATOM 485 CB SER A 31 11.797 -0.132 0.090 1.00 0.00 C ATOM 486 OG SER A 31 12.948 -0.507 0.827 1.00 0.00 O ATOM 0 H SER A 31 11.452 0.578 2.669 1.00 0.00 H new ATOM 0 HA SER A 31 9.673 0.067 0.355 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.689 -0.783 -0.777 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.918 0.884 -0.287 1.00 0.00 H new ATOM 0 HG SER A 31 13.739 -0.448 0.251 1.00 0.00 H new ATOM 492 N PRO A 32 9.513 -2.411 0.727 1.00 0.00 N ATOM 493 CA PRO A 32 9.220 -3.805 1.072 1.00 0.00 C ATOM 494 C PRO A 32 10.420 -4.721 0.854 1.00 0.00 C ATOM 495 O PRO A 32 11.282 -4.442 0.021 1.00 0.00 O ATOM 496 CB PRO A 32 8.083 -4.176 0.116 1.00 0.00 C ATOM 497 CG PRO A 32 8.252 -3.260 -1.047 1.00 0.00 C ATOM 498 CD PRO A 32 8.801 -1.977 -0.487 1.00 0.00 C ATOM 0 HA PRO A 32 8.964 -3.919 2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.148 -5.220 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.110 -4.042 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.932 -3.687 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.301 -3.090 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.472 -1.485 -1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.007 -1.268 -0.255 1.00 0.00 H new ATOM 506 N SER A 33 10.468 -5.815 1.607 1.00 0.00 N ATOM 507 CA SER A 33 11.565 -6.770 1.498 1.00 0.00 C ATOM 508 C SER A 33 11.159 -7.967 0.644 1.00 0.00 C ATOM 509 O SER A 33 9.985 -8.331 0.584 1.00 0.00 O ATOM 510 CB SER A 33 11.996 -7.244 2.887 1.00 0.00 C ATOM 511 OG SER A 33 12.635 -8.507 2.820 1.00 0.00 O ATOM 0 H SER A 33 9.761 -6.062 2.299 1.00 0.00 H new ATOM 0 HA SER A 33 12.404 -6.269 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.673 -6.514 3.330 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.125 -7.308 3.539 1.00 0.00 H new ATOM 0 HG SER A 33 12.902 -8.787 3.720 1.00 0.00 H new ATOM 517 N GLU A 34 12.140 -8.574 -0.017 1.00 0.00 N ATOM 518 CA GLU A 34 11.885 -9.729 -0.869 1.00 0.00 C ATOM 519 C GLU A 34 10.796 -10.616 -0.273 1.00 0.00 C ATOM 520 O GLU A 34 10.048 -11.270 -0.999 1.00 0.00 O ATOM 521 CB GLU A 34 13.168 -10.540 -1.064 1.00 0.00 C ATOM 522 CG GLU A 34 14.300 -9.747 -1.696 1.00 0.00 C ATOM 523 CD GLU A 34 15.499 -10.611 -2.035 1.00 0.00 C ATOM 524 OE1 GLU A 34 15.999 -11.314 -1.132 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.938 -10.583 -3.204 1.00 0.00 O ATOM 0 H GLU A 34 13.117 -8.285 0.021 1.00 0.00 H new ATOM 0 HA GLU A 34 11.543 -9.365 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.498 -10.920 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.949 -11.406 -1.689 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.937 -9.263 -2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.609 -8.955 -1.014 1.00 0.00 H new ATOM 532 N GLU A 35 10.714 -10.632 1.054 1.00 0.00 N ATOM 533 CA GLU A 35 9.718 -11.439 1.748 1.00 0.00 C ATOM 534 C GLU A 35 8.344 -10.778 1.687 1.00 0.00 C ATOM 535 O GLU A 35 7.341 -11.434 1.406 1.00 0.00 O ATOM 536 CB GLU A 35 10.128 -11.654 3.206 1.00 0.00 C ATOM 537 CG GLU A 35 11.026 -12.862 3.414 1.00 0.00 C ATOM 538 CD GLU A 35 10.940 -13.417 4.823 1.00 0.00 C ATOM 539 OE1 GLU A 35 11.023 -12.620 5.781 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.789 -14.648 4.966 1.00 0.00 O ATOM 0 H GLU A 35 11.325 -10.095 1.669 1.00 0.00 H new ATOM 0 HA GLU A 35 9.660 -12.406 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.643 -10.763 3.565 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.231 -11.770 3.814 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.751 -13.641 2.703 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.058 -12.584 3.199 1.00 0.00 H new ATOM 547 N GLN A 36 8.308 -9.476 1.952 1.00 0.00 N ATOM 548 CA GLN A 36 7.057 -8.726 1.928 1.00 0.00 C ATOM 549 C GLN A 36 6.523 -8.603 0.505 1.00 0.00 C ATOM 550 O GLN A 36 5.326 -8.760 0.265 1.00 0.00 O ATOM 551 CB GLN A 36 7.260 -7.335 2.531 1.00 0.00 C ATOM 552 CG GLN A 36 7.574 -7.357 4.018 1.00 0.00 C ATOM 553 CD GLN A 36 7.896 -5.981 4.567 1.00 0.00 C ATOM 554 OE1 GLN A 36 8.636 -5.212 3.952 1.00 0.00 O ATOM 555 NE2 GLN A 36 7.341 -5.663 5.731 1.00 0.00 N ATOM 0 H GLN A 36 9.130 -8.919 2.186 1.00 0.00 H new ATOM 0 HA GLN A 36 6.325 -9.270 2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.072 -6.835 2.004 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.360 -6.742 2.367 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.723 -7.770 4.559 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.419 -8.022 4.197 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.734 -6.331 6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.522 -4.751 6.150 1.00 0.00 H new ATOM 564 N ILE A 37 7.419 -8.321 -0.436 1.00 0.00 N ATOM 565 CA ILE A 37 7.037 -8.178 -1.835 1.00 0.00 C ATOM 566 C ILE A 37 6.285 -9.409 -2.329 1.00 0.00 C ATOM 567 O ILE A 37 5.456 -9.322 -3.235 1.00 0.00 O ATOM 568 CB ILE A 37 8.266 -7.947 -2.733 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.138 -6.826 -2.163 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.831 -7.617 -4.153 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.284 -6.432 -3.069 1.00 0.00 C ATOM 0 H ILE A 37 8.414 -8.187 -0.254 1.00 0.00 H new ATOM 0 HA ILE A 37 6.384 -7.308 -1.896 1.00 0.00 H new ATOM 0 HB ILE A 37 8.856 -8.863 -2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.515 -5.951 -1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.539 -7.142 -1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.711 -7.456 -4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.248 -8.445 -4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.222 -6.713 -4.146 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.859 -5.633 -2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.930 -7.294 -3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.890 -6.085 -4.024 1.00 0.00 H new ATOM 583 N LYS A 38 6.577 -10.556 -1.725 1.00 0.00 N ATOM 584 CA LYS A 38 5.927 -11.806 -2.099 1.00 0.00 C ATOM 585 C LYS A 38 4.610 -11.980 -1.351 1.00 0.00 C ATOM 586 O LYS A 38 3.576 -12.266 -1.954 1.00 0.00 O ATOM 587 CB LYS A 38 6.851 -12.992 -1.810 1.00 0.00 C ATOM 588 CG LYS A 38 6.615 -14.183 -2.722 1.00 0.00 C ATOM 589 CD LYS A 38 7.306 -14.003 -4.063 1.00 0.00 C ATOM 590 CE LYS A 38 7.094 -15.210 -4.965 1.00 0.00 C ATOM 591 NZ LYS A 38 7.779 -15.049 -6.277 1.00 0.00 N ATOM 0 H LYS A 38 7.261 -10.645 -0.973 1.00 0.00 H new ATOM 0 HA LYS A 38 5.715 -11.770 -3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.887 -12.668 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.714 -13.305 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.983 -15.089 -2.241 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.545 -14.317 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.923 -13.109 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.373 -13.848 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.468 -16.105 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.027 -15.358 -5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.610 -15.892 -6.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.405 -14.209 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.801 -14.933 -6.123 1.00 0.00 H new ATOM 605 N GLU A 39 4.654 -11.803 -0.034 1.00 0.00 N ATOM 606 CA GLU A 39 3.463 -11.940 0.795 1.00 0.00 C ATOM 607 C GLU A 39 2.345 -11.028 0.297 1.00 0.00 C ATOM 608 O GLU A 39 1.165 -11.361 0.401 1.00 0.00 O ATOM 609 CB GLU A 39 3.790 -11.614 2.254 1.00 0.00 C ATOM 610 CG GLU A 39 3.607 -10.148 2.606 1.00 0.00 C ATOM 611 CD GLU A 39 3.778 -9.878 4.088 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.117 -10.563 4.896 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.574 -8.982 4.441 1.00 0.00 O ATOM 0 H GLU A 39 5.501 -11.565 0.481 1.00 0.00 H new ATOM 0 HA GLU A 39 3.122 -12.973 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.155 -12.217 2.903 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.821 -11.902 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.327 -9.551 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.614 -9.824 2.294 1.00 0.00 H new ATOM 620 N MET A 40 2.727 -9.875 -0.243 1.00 0.00 N ATOM 621 CA MET A 40 1.758 -8.915 -0.758 1.00 0.00 C ATOM 622 C MET A 40 1.254 -9.336 -2.135 1.00 0.00 C ATOM 623 O MET A 40 0.050 -9.363 -2.384 1.00 0.00 O ATOM 624 CB MET A 40 2.381 -7.520 -0.835 1.00 0.00 C ATOM 625 CG MET A 40 2.456 -6.813 0.509 1.00 0.00 C ATOM 626 SD MET A 40 3.168 -5.161 0.386 1.00 0.00 S ATOM 627 CE MET A 40 4.904 -5.521 0.641 1.00 0.00 C ATOM 0 H MET A 40 3.700 -9.583 -0.335 1.00 0.00 H new ATOM 0 HA MET A 40 0.911 -8.889 -0.073 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.386 -7.602 -1.250 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.800 -6.909 -1.526 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.455 -6.742 0.934 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.053 -7.411 1.197 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.297 -4.879 1.429 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.020 -6.565 0.932 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.453 -5.339 -0.283 1.00 0.00 H new ATOM 637 N ALA A 41 2.185 -9.664 -3.026 1.00 0.00 N ATOM 638 CA ALA A 41 1.834 -10.085 -4.377 1.00 0.00 C ATOM 639 C ALA A 41 0.677 -11.077 -4.359 1.00 0.00 C ATOM 640 O ALA A 41 -0.080 -11.180 -5.325 1.00 0.00 O ATOM 641 CB ALA A 41 3.044 -10.694 -5.070 1.00 0.00 C ATOM 0 H ALA A 41 3.187 -9.646 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 41 1.514 -9.205 -4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.768 -11.004 -6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.843 -9.954 -5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.389 -11.560 -4.505 1.00 0.00 H new ATOM 647 N ASP A 42 0.545 -11.806 -3.257 1.00 0.00 N ATOM 648 CA ASP A 42 -0.522 -12.791 -3.114 1.00 0.00 C ATOM 649 C ASP A 42 -1.720 -12.192 -2.384 1.00 0.00 C ATOM 650 O ASP A 42 -2.868 -12.397 -2.779 1.00 0.00 O ATOM 651 CB ASP A 42 -0.012 -14.020 -2.361 1.00 0.00 C ATOM 652 CG ASP A 42 -0.861 -15.250 -2.617 1.00 0.00 C ATOM 653 OD1 ASP A 42 -2.008 -15.293 -2.124 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.380 -16.168 -3.313 1.00 0.00 O ATOM 0 H ASP A 42 1.163 -11.734 -2.449 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.841 -13.093 -4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.017 -14.224 -2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.002 -13.808 -1.292 1.00 0.00 H new ATOM 659 N LYS A 43 -1.445 -11.452 -1.315 1.00 0.00 N ATOM 660 CA LYS A 43 -2.499 -10.822 -0.528 1.00 0.00 C ATOM 661 C LYS A 43 -3.378 -9.937 -1.406 1.00 0.00 C ATOM 662 O LYS A 43 -4.593 -9.870 -1.217 1.00 0.00 O ATOM 663 CB LYS A 43 -1.892 -9.992 0.605 1.00 0.00 C ATOM 664 CG LYS A 43 -1.566 -10.805 1.846 1.00 0.00 C ATOM 665 CD LYS A 43 -0.949 -9.940 2.933 1.00 0.00 C ATOM 666 CE LYS A 43 -0.016 -10.745 3.824 1.00 0.00 C ATOM 667 NZ LYS A 43 0.162 -10.109 5.159 1.00 0.00 N ATOM 0 H LYS A 43 -0.501 -11.274 -0.974 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.119 -11.610 -0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.982 -9.512 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.587 -9.196 0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.475 -11.273 2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.878 -11.609 1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.398 -9.118 2.476 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.739 -9.496 3.539 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.414 -11.752 3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.954 -10.845 3.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.172 -10.101 5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.195 -9.133 5.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.367 -10.649 5.874 1.00 0.00 H new ATOM 681 N SER A 44 -2.757 -9.260 -2.366 1.00 0.00 N ATOM 682 CA SER A 44 -3.483 -8.376 -3.271 1.00 0.00 C ATOM 683 C SER A 44 -3.691 -9.042 -4.628 1.00 0.00 C ATOM 684 O SER A 44 -4.773 -8.968 -5.209 1.00 0.00 O ATOM 685 CB SER A 44 -2.726 -7.058 -3.447 1.00 0.00 C ATOM 686 OG SER A 44 -1.635 -7.212 -4.339 1.00 0.00 O ATOM 0 H SER A 44 -1.753 -9.306 -2.538 1.00 0.00 H new ATOM 0 HA SER A 44 -4.460 -8.169 -2.833 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.404 -6.293 -3.825 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.363 -6.711 -2.479 1.00 0.00 H new ATOM 0 HG SER A 44 -0.981 -7.831 -3.952 1.00 0.00 H new ATOM 692 N GLY A 45 -2.644 -9.692 -5.128 1.00 0.00 N ATOM 693 CA GLY A 45 -2.732 -10.361 -6.413 1.00 0.00 C ATOM 694 C GLY A 45 -1.841 -9.724 -7.461 1.00 0.00 C ATOM 695 O GLY A 45 -1.745 -10.215 -8.586 1.00 0.00 O ATOM 0 H GLY A 45 -1.737 -9.767 -4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.455 -11.408 -6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.765 -10.342 -6.759 1.00 0.00 H new ATOM 699 N LEU A 46 -1.190 -8.626 -7.093 1.00 0.00 N ATOM 700 CA LEU A 46 -0.304 -7.918 -8.010 1.00 0.00 C ATOM 701 C LEU A 46 1.059 -8.599 -8.084 1.00 0.00 C ATOM 702 O LEU A 46 1.507 -9.252 -7.141 1.00 0.00 O ATOM 703 CB LEU A 46 -0.136 -6.463 -7.568 1.00 0.00 C ATOM 704 CG LEU A 46 -1.393 -5.594 -7.631 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.326 -4.484 -6.594 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.570 -5.013 -9.026 1.00 0.00 C ATOM 0 H LEU A 46 -1.259 -8.207 -6.166 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.756 -7.940 -9.002 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.236 -6.456 -6.543 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.632 -6.002 -8.189 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.257 -6.220 -7.408 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.229 -3.876 -6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.247 -4.921 -5.598 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.454 -3.859 -6.786 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.469 -4.398 -9.052 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.704 -4.401 -9.278 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.664 -5.824 -9.749 1.00 0.00 H new ATOM 718 N PRO A 47 1.738 -8.443 -9.231 1.00 0.00 N ATOM 719 CA PRO A 47 3.061 -9.033 -9.454 1.00 0.00 C ATOM 720 C PRO A 47 4.142 -8.368 -8.610 1.00 0.00 C ATOM 721 O PRO A 47 3.870 -7.422 -7.870 1.00 0.00 O ATOM 722 CB PRO A 47 3.314 -8.781 -10.943 1.00 0.00 C ATOM 723 CG PRO A 47 2.485 -7.588 -11.272 1.00 0.00 C ATOM 724 CD PRO A 47 1.265 -7.678 -10.397 1.00 0.00 C ATOM 0 HA PRO A 47 3.091 -10.086 -9.174 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.370 -8.595 -11.139 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.025 -9.642 -11.545 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.035 -6.666 -11.082 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.209 -7.583 -12.327 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.903 -6.691 -10.110 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.443 -8.184 -10.904 1.00 0.00 H new ATOM 732 N GLN A 48 5.368 -8.868 -8.726 1.00 0.00 N ATOM 733 CA GLN A 48 6.490 -8.321 -7.972 1.00 0.00 C ATOM 734 C GLN A 48 7.021 -7.052 -8.630 1.00 0.00 C ATOM 735 O GLN A 48 7.558 -6.170 -7.959 1.00 0.00 O ATOM 736 CB GLN A 48 7.609 -9.358 -7.858 1.00 0.00 C ATOM 737 CG GLN A 48 7.381 -10.381 -6.758 1.00 0.00 C ATOM 738 CD GLN A 48 8.616 -11.211 -6.467 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.446 -11.440 -7.348 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.745 -11.667 -5.227 1.00 0.00 N ATOM 0 H GLN A 48 5.610 -9.650 -9.334 1.00 0.00 H new ATOM 0 HA GLN A 48 6.135 -8.069 -6.973 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.710 -9.878 -8.811 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.552 -8.844 -7.674 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.071 -9.867 -5.848 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.563 -11.042 -7.046 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.033 -11.453 -4.528 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.556 -12.231 -4.973 1.00 0.00 H new ATOM 749 N LYS A 49 6.869 -6.966 -9.947 1.00 0.00 N ATOM 750 CA LYS A 49 7.332 -5.804 -10.697 1.00 0.00 C ATOM 751 C LYS A 49 6.443 -4.594 -10.429 1.00 0.00 C ATOM 752 O LYS A 49 6.933 -3.478 -10.257 1.00 0.00 O ATOM 753 CB LYS A 49 7.352 -6.114 -12.195 1.00 0.00 C ATOM 754 CG LYS A 49 6.003 -6.546 -12.746 1.00 0.00 C ATOM 755 CD LYS A 49 6.116 -7.030 -14.182 1.00 0.00 C ATOM 756 CE LYS A 49 6.390 -5.878 -15.137 1.00 0.00 C ATOM 757 NZ LYS A 49 6.483 -6.341 -16.550 1.00 0.00 N ATOM 0 H LYS A 49 6.428 -7.688 -10.518 1.00 0.00 H new ATOM 0 HA LYS A 49 8.344 -5.569 -10.367 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.690 -5.230 -12.736 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.081 -6.901 -12.385 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.593 -7.342 -12.124 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.304 -5.711 -12.697 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.917 -7.765 -14.258 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.193 -7.533 -14.472 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.596 -5.136 -15.049 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.320 -5.385 -14.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.670 -5.528 -17.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.257 -7.030 -16.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.587 -6.789 -16.828 1.00 0.00 H new ATOM 771 N VAL A 50 5.134 -4.823 -10.395 1.00 0.00 N ATOM 772 CA VAL A 50 4.177 -3.751 -10.146 1.00 0.00 C ATOM 773 C VAL A 50 4.333 -3.192 -8.736 1.00 0.00 C ATOM 774 O VAL A 50 4.327 -1.977 -8.535 1.00 0.00 O ATOM 775 CB VAL A 50 2.728 -4.238 -10.336 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.747 -3.239 -9.741 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.434 -4.473 -11.810 1.00 0.00 C ATOM 0 H VAL A 50 4.712 -5.741 -10.537 1.00 0.00 H new ATOM 0 HA VAL A 50 4.386 -2.964 -10.871 1.00 0.00 H new ATOM 0 HB VAL A 50 2.609 -5.185 -9.810 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.728 -3.600 -9.885 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.945 -3.125 -8.675 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.864 -2.275 -10.236 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.406 -4.817 -11.926 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.570 -3.542 -12.361 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.115 -5.229 -12.201 1.00 0.00 H new ATOM 787 N ILE A 51 4.473 -4.086 -7.763 1.00 0.00 N ATOM 788 CA ILE A 51 4.633 -3.682 -6.372 1.00 0.00 C ATOM 789 C ILE A 51 5.949 -2.940 -6.162 1.00 0.00 C ATOM 790 O ILE A 51 5.968 -1.818 -5.654 1.00 0.00 O ATOM 791 CB ILE A 51 4.584 -4.894 -5.424 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.235 -5.607 -5.541 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.834 -4.455 -3.989 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.163 -6.897 -4.754 1.00 0.00 C ATOM 0 H ILE A 51 4.479 -5.095 -7.913 1.00 0.00 H new ATOM 0 HA ILE A 51 3.802 -3.016 -6.140 1.00 0.00 H new ATOM 0 HB ILE A 51 5.369 -5.593 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.448 -4.936 -5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.036 -5.820 -6.591 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.796 -5.323 -3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.816 -3.988 -3.917 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.069 -3.739 -3.689 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.179 -7.348 -4.883 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.928 -7.586 -5.113 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.330 -6.688 -3.697 1.00 0.00 H new ATOM 806 N LYS A 52 7.048 -3.572 -6.559 1.00 0.00 N ATOM 807 CA LYS A 52 8.369 -2.972 -6.419 1.00 0.00 C ATOM 808 C LYS A 52 8.431 -1.621 -7.124 1.00 0.00 C ATOM 809 O LYS A 52 8.929 -0.641 -6.568 1.00 0.00 O ATOM 810 CB LYS A 52 9.439 -3.906 -6.988 1.00 0.00 C ATOM 811 CG LYS A 52 9.841 -5.021 -6.039 1.00 0.00 C ATOM 812 CD LYS A 52 10.764 -6.022 -6.714 1.00 0.00 C ATOM 813 CE LYS A 52 12.222 -5.606 -6.591 1.00 0.00 C ATOM 814 NZ LYS A 52 13.145 -6.679 -7.056 1.00 0.00 N ATOM 0 H LYS A 52 7.050 -4.501 -6.981 1.00 0.00 H new ATOM 0 HA LYS A 52 8.559 -2.816 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.070 -4.345 -7.915 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.323 -3.320 -7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.339 -4.596 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.949 -5.533 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.626 -7.006 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.498 -6.112 -7.767 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.392 -4.702 -7.175 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.444 -5.361 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.129 -6.358 -6.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.000 -7.534 -6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.951 -6.895 -8.055 1.00 0.00 H new ATOM 828 N HIS A 53 7.920 -1.575 -8.350 1.00 0.00 N ATOM 829 CA HIS A 53 7.916 -0.342 -9.130 1.00 0.00 C ATOM 830 C HIS A 53 7.085 0.735 -8.439 1.00 0.00 C ATOM 831 O HIS A 53 7.474 1.902 -8.398 1.00 0.00 O ATOM 832 CB HIS A 53 7.368 -0.604 -10.533 1.00 0.00 C ATOM 833 CG HIS A 53 6.843 0.625 -11.210 1.00 0.00 C ATOM 834 ND1 HIS A 53 7.515 1.271 -12.226 1.00 0.00 N ATOM 835 CD2 HIS A 53 5.701 1.324 -11.013 1.00 0.00 C ATOM 836 CE1 HIS A 53 6.811 2.316 -12.622 1.00 0.00 C ATOM 837 NE2 HIS A 53 5.705 2.370 -11.902 1.00 0.00 N ATOM 0 H HIS A 53 7.504 -2.376 -8.825 1.00 0.00 H new ATOM 0 HA HIS A 53 8.944 0.013 -9.210 1.00 0.00 H new ATOM 0 HB2 HIS A 53 8.157 -1.038 -11.147 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.570 -1.343 -10.470 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.930 1.100 -10.291 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.092 3.008 -13.402 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.973 3.074 -11.992 1.00 0.00 H new ATOM 846 N TRP A 54 5.939 0.335 -7.900 1.00 0.00 N ATOM 847 CA TRP A 54 5.052 1.267 -7.212 1.00 0.00 C ATOM 848 C TRP A 54 5.772 1.947 -6.052 1.00 0.00 C ATOM 849 O TRP A 54 5.754 3.173 -5.931 1.00 0.00 O ATOM 850 CB TRP A 54 3.810 0.537 -6.699 1.00 0.00 C ATOM 851 CG TRP A 54 2.871 1.424 -5.939 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.752 2.039 -6.424 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.970 1.797 -4.561 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.150 2.772 -5.430 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.877 2.639 -4.277 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.875 1.500 -3.538 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.668 3.186 -3.014 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.666 2.044 -2.285 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.570 2.879 -2.031 1.00 0.00 C ATOM 0 H TRP A 54 5.602 -0.627 -7.926 1.00 0.00 H new ATOM 0 HA TRP A 54 4.746 2.033 -7.925 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.280 0.099 -7.545 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.121 -0.286 -6.056 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.393 1.961 -7.440 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.300 3.325 -5.534 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.723 0.857 -3.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.824 3.830 -2.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.360 1.822 -1.488 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.434 3.288 -1.041 1.00 0.00 H new ATOM 870 N PHE A 55 6.405 1.146 -5.202 1.00 0.00 N ATOM 871 CA PHE A 55 7.130 1.672 -4.051 1.00 0.00 C ATOM 872 C PHE A 55 8.238 2.623 -4.495 1.00 0.00 C ATOM 873 O PHE A 55 8.434 3.684 -3.901 1.00 0.00 O ATOM 874 CB PHE A 55 7.725 0.526 -3.230 1.00 0.00 C ATOM 875 CG PHE A 55 6.806 0.017 -2.157 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.792 0.605 -0.902 1.00 0.00 C ATOM 877 CD2 PHE A 55 5.956 -1.049 -2.402 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.947 0.140 0.088 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.109 -1.519 -1.417 1.00 0.00 C ATOM 880 CZ PHE A 55 5.105 -0.924 -0.170 1.00 0.00 C ATOM 0 H PHE A 55 6.431 0.130 -5.288 1.00 0.00 H new ATOM 0 HA PHE A 55 6.426 2.227 -3.431 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.979 -0.296 -3.899 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.655 0.863 -2.771 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.449 1.437 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.955 -1.518 -3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.945 0.608 1.061 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.451 -2.350 -1.621 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.444 -1.290 0.602 1.00 0.00 H new ATOM 890 N ARG A 56 8.958 2.236 -5.542 1.00 0.00 N ATOM 891 CA ARG A 56 10.047 3.053 -6.064 1.00 0.00 C ATOM 892 C ARG A 56 9.516 4.362 -6.641 1.00 0.00 C ATOM 893 O ARG A 56 9.835 5.443 -6.149 1.00 0.00 O ATOM 894 CB ARG A 56 10.818 2.285 -7.140 1.00 0.00 C ATOM 895 CG ARG A 56 12.258 2.745 -7.302 1.00 0.00 C ATOM 896 CD ARG A 56 12.842 2.290 -8.630 1.00 0.00 C ATOM 897 NE ARG A 56 12.580 3.249 -9.700 1.00 0.00 N ATOM 898 CZ ARG A 56 13.236 4.396 -9.836 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.188 4.725 -8.973 1.00 0.00 N ATOM 900 NH2 ARG A 56 12.941 5.217 -10.836 1.00 0.00 N ATOM 0 H ARG A 56 8.807 1.362 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 56 10.721 3.286 -5.240 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.810 1.223 -6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.301 2.394 -8.093 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.303 3.832 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.861 2.351 -6.484 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.918 2.150 -8.524 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.420 1.322 -8.899 1.00 0.00 H new ATOM 0 HE ARG A 56 11.853 3.026 -10.380 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.418 4.097 -8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.690 5.606 -9.079 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.209 4.968 -11.502 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.446 6.097 -10.939 1.00 0.00 H new ATOM 914 N ASN A 57 8.704 4.255 -7.688 1.00 0.00 N ATOM 915 CA ASN A 57 8.130 5.431 -8.333 1.00 0.00 C ATOM 916 C ASN A 57 7.570 6.400 -7.297 1.00 0.00 C ATOM 917 O ASN A 57 7.897 7.588 -7.300 1.00 0.00 O ATOM 918 CB ASN A 57 7.026 5.015 -9.308 1.00 0.00 C ATOM 919 CG ASN A 57 6.195 6.194 -9.777 1.00 0.00 C ATOM 920 OD1 ASN A 57 6.580 6.910 -10.701 1.00 0.00 O ATOM 921 ND2 ASN A 57 5.049 6.400 -9.139 1.00 0.00 N ATOM 0 H ASN A 57 8.429 3.367 -8.108 1.00 0.00 H new ATOM 0 HA ASN A 57 8.923 5.936 -8.885 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.474 4.523 -10.171 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.376 4.284 -8.827 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.447 7.178 -9.410 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.770 5.780 -8.378 1.00 0.00 H new ATOM 928 N THR A 58 6.724 5.886 -6.409 1.00 0.00 N ATOM 929 CA THR A 58 6.118 6.706 -5.367 1.00 0.00 C ATOM 930 C THR A 58 7.171 7.227 -4.396 1.00 0.00 C ATOM 931 O THR A 58 7.404 8.434 -4.306 1.00 0.00 O ATOM 932 CB THR A 58 5.055 5.917 -4.579 1.00 0.00 C ATOM 933 OG1 THR A 58 4.083 5.372 -5.479 1.00 0.00 O ATOM 934 CG2 THR A 58 4.365 6.809 -3.559 1.00 0.00 C ATOM 0 H THR A 58 6.443 4.906 -6.391 1.00 0.00 H new ATOM 0 HA THR A 58 5.639 7.549 -5.866 1.00 0.00 H new ATOM 0 HB THR A 58 5.555 5.106 -4.049 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.403 4.513 -5.826 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.619 6.230 -3.015 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.103 7.199 -2.858 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.878 7.638 -4.072 1.00 0.00 H new ATOM 942 N LEU A 59 7.805 6.313 -3.671 1.00 0.00 N ATOM 943 CA LEU A 59 8.835 6.681 -2.706 1.00 0.00 C ATOM 944 C LEU A 59 9.765 7.745 -3.281 1.00 0.00 C ATOM 945 O LEU A 59 9.883 8.841 -2.734 1.00 0.00 O ATOM 946 CB LEU A 59 9.643 5.448 -2.298 1.00 0.00 C ATOM 947 CG LEU A 59 10.801 5.694 -1.329 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.303 5.699 0.108 1.00 0.00 C ATOM 949 CD2 LEU A 59 11.886 4.643 -1.516 1.00 0.00 C ATOM 0 H LEU A 59 7.624 5.311 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 59 8.342 7.093 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.963 4.727 -1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.043 4.985 -3.200 1.00 0.00 H new ATOM 0 HG LEU A 59 11.230 6.672 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.141 5.875 0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.563 6.489 0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.848 4.736 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.702 4.834 -0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.470 3.653 -1.326 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.264 4.688 -2.537 1.00 0.00 H new