USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 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 25 TYR OH : rot -1:sc= -0.817 USER MOD Set 1.2: A 43 LYS NZ :NH3+ 136:sc= 0.324 (180deg=-0.18) USER MOD Set 2.1: A 29 ASN : amide:sc= -5.95! C(o=-10!,f=-1.9!) USER MOD Set 2.2: A 36 GLN : amide:sc= -4.07! C(o=-10!,f=-8.1!) USER MOD Single : A 15 THR OG1 : rot -120:sc= -0.0518 USER MOD Single : A 18 GLN : amide:sc= -1.7 X(o=-1.7,f=-1.9!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 30 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.29) USER MOD Single : A 31 SER OG : rot 62:sc= -0.924 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00943) USER MOD Single : A 40 MET CE :methyl -121:sc= -2.96 (180deg=-5.42!) USER MOD Single : A 44 SER OG : rot -62:sc= 0.0656 USER MOD Single : A 48 GLN : amide:sc= -0.996 K(o=-1,f=-0.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -159:sc= -3.03! (180deg=-3.53!) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 58 THR OG1 : rot 84:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.311 -0.948 -7.492 1.00 0.00 N ATOM 208 CA THR A 15 -7.441 -0.289 -6.849 1.00 0.00 C ATOM 209 C THR A 15 -7.076 0.181 -5.445 1.00 0.00 C ATOM 210 O THR A 15 -5.994 -0.120 -4.941 1.00 0.00 O ATOM 211 CB THR A 15 -8.663 -1.223 -6.765 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.795 -0.503 -6.264 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.373 -2.413 -5.863 1.00 0.00 C ATOM 0 HA THR A 15 -7.696 0.574 -7.464 1.00 0.00 H new ATOM 0 HB THR A 15 -8.881 -1.592 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.104 -0.917 -5.431 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.250 -3.058 -5.819 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.529 -2.975 -6.262 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.132 -2.059 -4.860 1.00 0.00 H new ATOM 221 N ASP A 16 -7.986 0.918 -4.819 1.00 0.00 N ATOM 222 CA ASP A 16 -7.762 1.428 -3.471 1.00 0.00 C ATOM 223 C ASP A 16 -7.559 0.283 -2.483 1.00 0.00 C ATOM 224 O ASP A 16 -6.861 0.432 -1.480 1.00 0.00 O ATOM 225 CB ASP A 16 -8.940 2.297 -3.028 1.00 0.00 C ATOM 226 CG ASP A 16 -8.995 3.619 -3.769 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.133 4.484 -3.505 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.899 3.788 -4.614 1.00 0.00 O ATOM 0 H ASP A 16 -8.886 1.176 -5.223 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.858 2.036 -3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.870 1.753 -3.191 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.865 2.487 -1.957 1.00 0.00 H new ATOM 233 N ASP A 17 -8.174 -0.858 -2.774 1.00 0.00 N ATOM 234 CA ASP A 17 -8.061 -2.028 -1.912 1.00 0.00 C ATOM 235 C ASP A 17 -6.683 -2.670 -2.044 1.00 0.00 C ATOM 236 O ASP A 17 -6.176 -3.272 -1.099 1.00 0.00 O ATOM 237 CB ASP A 17 -9.147 -3.048 -2.256 1.00 0.00 C ATOM 238 CG ASP A 17 -10.495 -2.398 -2.503 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.708 -1.880 -3.619 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.336 -2.407 -1.579 1.00 0.00 O ATOM 0 H ASP A 17 -8.756 -0.997 -3.600 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.193 -1.702 -0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.849 -3.607 -3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.237 -3.767 -1.442 1.00 0.00 H new ATOM 245 N GLN A 18 -6.085 -2.537 -3.224 1.00 0.00 N ATOM 246 CA GLN A 18 -4.767 -3.106 -3.480 1.00 0.00 C ATOM 247 C GLN A 18 -3.666 -2.135 -3.067 1.00 0.00 C ATOM 248 O GLN A 18 -2.606 -2.546 -2.592 1.00 0.00 O ATOM 249 CB GLN A 18 -4.620 -3.463 -4.960 1.00 0.00 C ATOM 250 CG GLN A 18 -5.347 -4.739 -5.353 1.00 0.00 C ATOM 251 CD GLN A 18 -4.809 -5.346 -6.633 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.479 -6.532 -6.681 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.717 -4.535 -7.681 1.00 0.00 N ATOM 0 H GLN A 18 -6.492 -2.041 -4.017 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.669 -4.013 -2.884 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.999 -2.638 -5.564 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.561 -3.570 -5.196 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.259 -5.466 -4.546 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.409 -4.525 -5.475 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.002 -3.559 -7.597 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.362 -4.888 -8.570 1.00 0.00 H new ATOM 262 N LEU A 19 -3.922 -0.844 -3.251 1.00 0.00 N ATOM 263 CA LEU A 19 -2.952 0.187 -2.898 1.00 0.00 C ATOM 264 C LEU A 19 -2.808 0.304 -1.384 1.00 0.00 C ATOM 265 O LEU A 19 -1.698 0.296 -0.854 1.00 0.00 O ATOM 266 CB LEU A 19 -3.373 1.534 -3.488 1.00 0.00 C ATOM 267 CG LEU A 19 -2.617 2.758 -2.972 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.190 2.766 -3.499 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.340 4.038 -3.366 1.00 0.00 C ATOM 0 H LEU A 19 -4.793 -0.486 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.986 -0.099 -3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.253 1.487 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.435 1.678 -3.291 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.581 2.706 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.667 3.645 -3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.674 1.866 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.205 2.793 -4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.787 4.899 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.409 4.097 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.343 4.036 -2.938 1.00 0.00 H new ATOM 281 N ARG A 20 -3.939 0.409 -0.694 1.00 0.00 N ATOM 282 CA ARG A 20 -3.939 0.527 0.759 1.00 0.00 C ATOM 283 C ARG A 20 -3.014 -0.511 1.388 1.00 0.00 C ATOM 284 O ARG A 20 -2.332 -0.233 2.375 1.00 0.00 O ATOM 285 CB ARG A 20 -5.358 0.359 1.305 1.00 0.00 C ATOM 286 CG ARG A 20 -5.923 -1.040 1.115 1.00 0.00 C ATOM 287 CD ARG A 20 -7.352 -1.138 1.624 1.00 0.00 C ATOM 288 NE ARG A 20 -7.405 -1.365 3.066 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.538 -1.482 3.750 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.705 -1.394 3.127 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.505 -1.688 5.060 1.00 0.00 N ATOM 0 H ARG A 20 -4.867 0.415 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.572 1.520 1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.360 0.601 2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.015 1.077 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.893 -1.305 0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.298 -1.761 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.887 -0.220 1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.865 -1.951 1.110 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.524 -1.438 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.735 -1.236 2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.573 -1.484 3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.609 -1.757 5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.375 -1.778 5.584 1.00 0.00 H new ATOM 305 N VAL A 21 -2.996 -1.708 0.811 1.00 0.00 N ATOM 306 CA VAL A 21 -2.155 -2.787 1.314 1.00 0.00 C ATOM 307 C VAL A 21 -0.677 -2.434 1.190 1.00 0.00 C ATOM 308 O VAL A 21 0.110 -2.677 2.107 1.00 0.00 O ATOM 309 CB VAL A 21 -2.422 -4.104 0.562 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.490 -5.200 1.057 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.877 -4.520 0.716 1.00 0.00 C ATOM 0 H VAL A 21 -3.555 -1.955 -0.006 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.407 -2.921 2.366 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.224 -3.943 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.693 -6.123 0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.455 -4.901 0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.653 -5.362 2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.048 -5.453 0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.105 -4.663 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.523 -3.743 0.308 1.00 0.00 H new ATOM 321 N LEU A 22 -0.304 -1.860 0.052 1.00 0.00 N ATOM 322 CA LEU A 22 1.081 -1.473 -0.192 1.00 0.00 C ATOM 323 C LEU A 22 1.462 -0.256 0.644 1.00 0.00 C ATOM 324 O LEU A 22 2.525 -0.224 1.264 1.00 0.00 O ATOM 325 CB LEU A 22 1.293 -1.172 -1.677 1.00 0.00 C ATOM 326 CG LEU A 22 0.644 -2.148 -2.659 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.281 -1.440 -3.955 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.572 -3.323 -2.933 1.00 0.00 C ATOM 0 H LEU A 22 -0.941 -1.652 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 22 1.721 -2.306 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.910 -0.172 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.365 -1.149 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.272 -2.530 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.180 -2.151 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.420 -0.632 -3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.182 -1.029 -4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.095 -4.008 -3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.505 -2.957 -3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.782 -3.846 -2.000 1.00 0.00 H new ATOM 340 N ARG A 23 0.585 0.743 0.659 1.00 0.00 N ATOM 341 CA ARG A 23 0.829 1.962 1.421 1.00 0.00 C ATOM 342 C ARG A 23 1.104 1.641 2.887 1.00 0.00 C ATOM 343 O ARG A 23 2.082 2.118 3.463 1.00 0.00 O ATOM 344 CB ARG A 23 -0.370 2.906 1.311 1.00 0.00 C ATOM 345 CG ARG A 23 -0.382 3.728 0.032 1.00 0.00 C ATOM 346 CD ARG A 23 0.655 4.839 0.074 1.00 0.00 C ATOM 347 NE ARG A 23 0.300 5.952 -0.803 1.00 0.00 N ATOM 348 CZ ARG A 23 -0.692 6.799 -0.551 1.00 0.00 C ATOM 349 NH1 ARG A 23 -1.422 6.662 0.547 1.00 0.00 N ATOM 350 NH2 ARG A 23 -0.954 7.787 -1.397 1.00 0.00 N ATOM 0 H ARG A 23 -0.300 0.732 0.152 1.00 0.00 H new ATOM 0 HA ARG A 23 1.708 2.452 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.288 2.321 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.370 3.581 2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.186 3.078 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.372 4.159 -0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.757 5.202 1.097 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.626 4.440 -0.221 1.00 0.00 H new ATOM 0 HE ARG A 23 0.844 6.086 -1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.223 5.905 1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.183 7.314 0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.393 7.897 -2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.716 8.437 -1.202 1.00 0.00 H new ATOM 364 N GLN A 24 0.235 0.832 3.483 1.00 0.00 N ATOM 365 CA GLN A 24 0.385 0.449 4.882 1.00 0.00 C ATOM 366 C GLN A 24 1.836 0.104 5.200 1.00 0.00 C ATOM 367 O GLN A 24 2.417 0.633 6.148 1.00 0.00 O ATOM 368 CB GLN A 24 -0.518 -0.743 5.206 1.00 0.00 C ATOM 369 CG GLN A 24 -1.994 -0.386 5.280 1.00 0.00 C ATOM 370 CD GLN A 24 -2.426 0.021 6.675 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.064 1.092 7.163 1.00 0.00 O ATOM 372 NE2 GLN A 24 -3.207 -0.834 7.326 1.00 0.00 N ATOM 0 H GLN A 24 -0.580 0.429 3.020 1.00 0.00 H new ATOM 0 HA GLN A 24 0.089 1.298 5.498 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.376 -1.512 4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.209 -1.174 6.158 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.202 0.429 4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.587 -1.240 4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.483 -1.711 6.884 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.530 -0.614 8.268 1.00 0.00 H new ATOM 381 N TYR A 25 2.415 -0.787 4.403 1.00 0.00 N ATOM 382 CA TYR A 25 3.798 -1.205 4.602 1.00 0.00 C ATOM 383 C TYR A 25 4.747 -0.016 4.494 1.00 0.00 C ATOM 384 O TYR A 25 5.837 -0.023 5.066 1.00 0.00 O ATOM 385 CB TYR A 25 4.182 -2.273 3.576 1.00 0.00 C ATOM 386 CG TYR A 25 3.785 -3.674 3.983 1.00 0.00 C ATOM 387 CD1 TYR A 25 4.633 -4.463 4.749 1.00 0.00 C ATOM 388 CD2 TYR A 25 2.560 -4.208 3.601 1.00 0.00 C ATOM 389 CE1 TYR A 25 4.274 -5.744 5.122 1.00 0.00 C ATOM 390 CE2 TYR A 25 2.192 -5.487 3.971 1.00 0.00 C ATOM 391 CZ TYR A 25 3.053 -6.252 4.731 1.00 0.00 C ATOM 392 OH TYR A 25 2.691 -7.526 5.102 1.00 0.00 O ATOM 0 H TYR A 25 1.949 -1.234 3.613 1.00 0.00 H new ATOM 0 HA TYR A 25 3.884 -1.625 5.604 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.712 -2.034 2.622 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.260 -2.241 3.417 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.590 -4.069 5.058 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.884 -3.613 3.005 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.946 -6.345 5.717 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.236 -5.886 3.667 1.00 0.00 H new ATOM 0 HH TYR A 25 3.415 -7.933 5.623 1.00 0.00 H new ATOM 402 N PHE A 26 4.324 1.006 3.757 1.00 0.00 N ATOM 403 CA PHE A 26 5.136 2.203 3.573 1.00 0.00 C ATOM 404 C PHE A 26 5.568 2.779 4.918 1.00 0.00 C ATOM 405 O PHE A 26 6.744 3.075 5.130 1.00 0.00 O ATOM 406 CB PHE A 26 4.357 3.256 2.781 1.00 0.00 C ATOM 407 CG PHE A 26 5.236 4.186 1.995 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.865 3.753 0.839 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.432 5.493 2.411 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.674 4.606 0.112 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.240 6.350 1.689 1.00 0.00 C ATOM 412 CZ PHE A 26 6.863 5.906 0.538 1.00 0.00 C ATOM 0 H PHE A 26 3.424 1.029 3.278 1.00 0.00 H new ATOM 0 HA PHE A 26 6.029 1.924 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.672 2.753 2.099 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.748 3.841 3.470 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.722 2.737 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.948 5.846 3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.158 4.256 -0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.385 7.367 2.024 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.496 6.574 -0.027 1.00 0.00 H new ATOM 422 N ASP A 27 4.609 2.936 5.824 1.00 0.00 N ATOM 423 CA ASP A 27 4.889 3.476 7.149 1.00 0.00 C ATOM 424 C ASP A 27 5.853 2.572 7.911 1.00 0.00 C ATOM 425 O ASP A 27 6.942 2.996 8.298 1.00 0.00 O ATOM 426 CB ASP A 27 3.591 3.641 7.941 1.00 0.00 C ATOM 427 CG ASP A 27 3.677 4.751 8.969 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.110 4.474 10.107 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.312 5.898 8.636 1.00 0.00 O ATOM 0 H ASP A 27 3.630 2.697 5.665 1.00 0.00 H new ATOM 0 HA ASP A 27 5.356 4.453 7.025 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.773 3.850 7.252 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.353 2.703 8.443 1.00 0.00 H new ATOM 434 N ILE A 28 5.444 1.326 8.125 1.00 0.00 N ATOM 435 CA ILE A 28 6.271 0.363 8.841 1.00 0.00 C ATOM 436 C ILE A 28 7.694 0.346 8.292 1.00 0.00 C ATOM 437 O ILE A 28 8.661 0.447 9.046 1.00 0.00 O ATOM 438 CB ILE A 28 5.683 -1.058 8.755 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.280 -1.090 9.364 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.595 -2.051 9.460 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.181 -0.805 8.364 1.00 0.00 C ATOM 0 H ILE A 28 4.545 0.960 7.813 1.00 0.00 H new ATOM 0 HA ILE A 28 6.290 0.677 9.885 1.00 0.00 H new ATOM 0 HB ILE A 28 5.610 -1.343 7.705 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.109 -2.069 9.811 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.226 -0.358 10.170 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.167 -3.051 9.391 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.577 -2.043 8.986 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.696 -1.771 10.509 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.214 -0.844 8.865 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.328 0.186 7.935 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.209 -1.552 7.570 1.00 0.00 H new ATOM 453 N ASN A 29 7.813 0.220 6.975 1.00 0.00 N ATOM 454 CA ASN A 29 9.118 0.191 6.325 1.00 0.00 C ATOM 455 C ASN A 29 9.064 0.881 4.965 1.00 0.00 C ATOM 456 O ASN A 29 8.222 0.559 4.128 1.00 0.00 O ATOM 457 CB ASN A 29 9.596 -1.253 6.157 1.00 0.00 C ATOM 458 CG ASN A 29 8.514 -2.160 5.605 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.629 -1.715 4.874 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.579 -3.440 5.954 1.00 0.00 N ATOM 0 H ASN A 29 7.022 0.136 6.337 1.00 0.00 H new ATOM 0 HA ASN A 29 9.823 0.729 6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.458 -1.272 5.490 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.931 -1.636 7.121 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.877 -4.098 5.614 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.330 -3.765 6.562 1.00 0.00 H new ATOM 467 N ASN A 30 9.969 1.831 4.753 1.00 0.00 N ATOM 468 CA ASN A 30 10.025 2.567 3.496 1.00 0.00 C ATOM 469 C ASN A 30 9.783 1.637 2.310 1.00 0.00 C ATOM 470 O ASN A 30 8.741 1.703 1.659 1.00 0.00 O ATOM 471 CB ASN A 30 11.380 3.260 3.346 1.00 0.00 C ATOM 472 CG ASN A 30 11.914 3.778 4.668 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.067 3.531 5.024 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.076 4.499 5.403 1.00 0.00 N ATOM 0 H ASN A 30 10.674 2.109 5.436 1.00 0.00 H new ATOM 0 HA ASN A 30 9.238 3.322 3.511 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.097 2.561 2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.285 4.090 2.645 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.379 4.873 6.302 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.129 4.679 5.068 1.00 0.00 H new ATOM 481 N SER A 31 10.754 0.771 2.037 1.00 0.00 N ATOM 482 CA SER A 31 10.648 -0.170 0.928 1.00 0.00 C ATOM 483 C SER A 31 10.406 -1.587 1.440 1.00 0.00 C ATOM 484 O SER A 31 10.944 -2.005 2.465 1.00 0.00 O ATOM 485 CB SER A 31 11.919 -0.133 0.077 1.00 0.00 C ATOM 486 OG SER A 31 11.662 -0.576 -1.244 1.00 0.00 O ATOM 0 H SER A 31 11.622 0.702 2.568 1.00 0.00 H new ATOM 0 HA SER A 31 9.798 0.126 0.312 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.315 0.882 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.684 -0.762 0.532 1.00 0.00 H new ATOM 0 HG SER A 31 11.013 0.023 -1.669 1.00 0.00 H new ATOM 492 N PRO A 32 9.576 -2.345 0.708 1.00 0.00 N ATOM 493 CA PRO A 32 9.243 -3.727 1.067 1.00 0.00 C ATOM 494 C PRO A 32 10.425 -4.674 0.886 1.00 0.00 C ATOM 495 O PRO A 32 11.330 -4.408 0.095 1.00 0.00 O ATOM 496 CB PRO A 32 8.117 -4.085 0.093 1.00 0.00 C ATOM 497 CG PRO A 32 8.332 -3.191 -1.079 1.00 0.00 C ATOM 498 CD PRO A 32 8.899 -1.912 -0.526 1.00 0.00 C ATOM 0 HA PRO A 32 8.963 -3.819 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.163 -5.135 -0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.138 -3.920 0.542 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.018 -3.644 -1.795 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.396 -3.007 -1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.595 -1.446 -1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.117 -1.181 -0.320 1.00 0.00 H new ATOM 506 N SER A 33 10.410 -5.779 1.625 1.00 0.00 N ATOM 507 CA SER A 33 11.482 -6.764 1.548 1.00 0.00 C ATOM 508 C SER A 33 11.080 -7.938 0.661 1.00 0.00 C ATOM 509 O SER A 33 9.897 -8.246 0.520 1.00 0.00 O ATOM 510 CB SER A 33 11.842 -7.267 2.947 1.00 0.00 C ATOM 511 OG SER A 33 10.741 -7.925 3.551 1.00 0.00 O ATOM 0 H SER A 33 9.667 -6.014 2.284 1.00 0.00 H new ATOM 0 HA SER A 33 12.354 -6.281 1.107 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.689 -7.951 2.884 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.155 -6.428 3.569 1.00 0.00 H new ATOM 0 HG SER A 33 10.997 -8.239 4.444 1.00 0.00 H new ATOM 517 N GLU A 34 12.074 -8.589 0.064 1.00 0.00 N ATOM 518 CA GLU A 34 11.823 -9.728 -0.811 1.00 0.00 C ATOM 519 C GLU A 34 10.762 -10.648 -0.215 1.00 0.00 C ATOM 520 O GLU A 34 10.072 -11.366 -0.938 1.00 0.00 O ATOM 521 CB GLU A 34 13.116 -10.511 -1.049 1.00 0.00 C ATOM 522 CG GLU A 34 13.974 -9.943 -2.167 1.00 0.00 C ATOM 523 CD GLU A 34 13.581 -10.475 -3.531 1.00 0.00 C ATOM 524 OE1 GLU A 34 13.500 -11.711 -3.686 1.00 0.00 O ATOM 525 OE2 GLU A 34 13.355 -9.654 -4.445 1.00 0.00 O ATOM 0 H GLU A 34 13.059 -8.347 0.170 1.00 0.00 H new ATOM 0 HA GLU A 34 11.456 -9.347 -1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.698 -10.525 -0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.866 -11.546 -1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.891 -8.856 -2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 34 15.020 -10.183 -1.975 1.00 0.00 H new ATOM 532 N GLU A 35 10.638 -10.621 1.108 1.00 0.00 N ATOM 533 CA GLU A 35 9.662 -11.453 1.801 1.00 0.00 C ATOM 534 C GLU A 35 8.276 -10.814 1.762 1.00 0.00 C ATOM 535 O GLU A 35 7.269 -11.503 1.604 1.00 0.00 O ATOM 536 CB GLU A 35 10.090 -11.679 3.253 1.00 0.00 C ATOM 537 CG GLU A 35 11.015 -12.871 3.436 1.00 0.00 C ATOM 538 CD GLU A 35 11.036 -13.380 4.864 1.00 0.00 C ATOM 539 OE1 GLU A 35 11.785 -12.812 5.686 1.00 0.00 O ATOM 540 OE2 GLU A 35 10.302 -14.346 5.159 1.00 0.00 O ATOM 0 H GLU A 35 11.201 -10.032 1.721 1.00 0.00 H new ATOM 0 HA GLU A 35 9.615 -12.414 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.590 -10.782 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.201 -11.822 3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.700 -13.676 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.026 -12.591 3.139 1.00 0.00 H new ATOM 547 N GLN A 36 8.236 -9.494 1.908 1.00 0.00 N ATOM 548 CA GLN A 36 6.975 -8.762 1.891 1.00 0.00 C ATOM 549 C GLN A 36 6.436 -8.638 0.470 1.00 0.00 C ATOM 550 O GLN A 36 5.256 -8.883 0.219 1.00 0.00 O ATOM 551 CB GLN A 36 7.159 -7.372 2.502 1.00 0.00 C ATOM 552 CG GLN A 36 7.307 -7.388 4.015 1.00 0.00 C ATOM 553 CD GLN A 36 8.120 -6.218 4.534 1.00 0.00 C ATOM 554 OE1 GLN A 36 8.544 -5.353 3.767 1.00 0.00 O ATOM 555 NE2 GLN A 36 8.343 -6.185 5.843 1.00 0.00 N ATOM 0 H GLN A 36 9.062 -8.910 2.039 1.00 0.00 H new ATOM 0 HA GLN A 36 6.253 -9.320 2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.041 -6.905 2.064 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.304 -6.751 2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.318 -7.370 4.473 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.783 -8.320 4.320 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.973 -6.923 6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.884 -5.422 6.249 1.00 0.00 H new ATOM 564 N ILE A 37 7.309 -8.257 -0.457 1.00 0.00 N ATOM 565 CA ILE A 37 6.921 -8.102 -1.853 1.00 0.00 C ATOM 566 C ILE A 37 6.178 -9.334 -2.358 1.00 0.00 C ATOM 567 O ILE A 37 5.360 -9.248 -3.274 1.00 0.00 O ATOM 568 CB ILE A 37 8.146 -7.851 -2.753 1.00 0.00 C ATOM 569 CG1 ILE A 37 8.992 -6.706 -2.193 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.703 -7.542 -4.176 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.135 -6.300 -3.097 1.00 0.00 C ATOM 0 H ILE A 37 8.289 -8.050 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 37 6.260 -7.237 -1.902 1.00 0.00 H new ATOM 0 HB ILE A 37 8.756 -8.754 -2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.351 -5.842 -2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.394 -7.002 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.579 -7.367 -4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.138 -8.386 -4.572 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.074 -6.652 -4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.691 -5.484 -2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.799 -7.151 -3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.740 -5.972 -4.059 1.00 0.00 H new ATOM 583 N LYS A 38 6.467 -10.481 -1.753 1.00 0.00 N ATOM 584 CA LYS A 38 5.824 -11.732 -2.137 1.00 0.00 C ATOM 585 C LYS A 38 4.505 -11.917 -1.393 1.00 0.00 C ATOM 586 O LYS A 38 3.474 -12.200 -2.002 1.00 0.00 O ATOM 587 CB LYS A 38 6.752 -12.915 -1.852 1.00 0.00 C ATOM 588 CG LYS A 38 6.524 -14.103 -2.771 1.00 0.00 C ATOM 589 CD LYS A 38 7.097 -13.855 -4.156 1.00 0.00 C ATOM 590 CE LYS A 38 6.668 -14.934 -5.138 1.00 0.00 C ATOM 591 NZ LYS A 38 5.259 -14.751 -5.583 1.00 0.00 N ATOM 0 H LYS A 38 7.143 -10.570 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 38 5.615 -11.691 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.787 -12.586 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.614 -13.234 -0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.985 -14.992 -2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.456 -14.304 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.768 -12.881 -4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.185 -13.824 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.328 -14.918 -6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.777 -15.913 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.032 -15.455 -6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.620 -14.875 -4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.140 -13.795 -5.974 1.00 0.00 H new ATOM 605 N GLU A 39 4.546 -11.755 -0.075 1.00 0.00 N ATOM 606 CA GLU A 39 3.353 -11.903 0.751 1.00 0.00 C ATOM 607 C GLU A 39 2.236 -10.986 0.262 1.00 0.00 C ATOM 608 O GLU A 39 1.056 -11.318 0.367 1.00 0.00 O ATOM 609 CB GLU A 39 3.677 -11.597 2.214 1.00 0.00 C ATOM 610 CG GLU A 39 3.491 -10.135 2.586 1.00 0.00 C ATOM 611 CD GLU A 39 3.688 -9.880 4.067 1.00 0.00 C ATOM 612 OE1 GLU A 39 2.839 -10.331 4.865 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.691 -9.231 4.430 1.00 0.00 O ATOM 0 H GLU A 39 5.392 -11.521 0.444 1.00 0.00 H new ATOM 0 HA GLU A 39 3.013 -12.935 0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.042 -12.210 2.854 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.708 -11.887 2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.197 -9.527 2.020 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.490 -9.815 2.296 1.00 0.00 H new ATOM 620 N MET A 40 2.619 -9.829 -0.270 1.00 0.00 N ATOM 621 CA MET A 40 1.650 -8.864 -0.775 1.00 0.00 C ATOM 622 C MET A 40 1.160 -9.260 -2.164 1.00 0.00 C ATOM 623 O MET A 40 -0.040 -9.245 -2.437 1.00 0.00 O ATOM 624 CB MET A 40 2.267 -7.465 -0.819 1.00 0.00 C ATOM 625 CG MET A 40 2.344 -6.791 0.541 1.00 0.00 C ATOM 626 SD MET A 40 3.108 -5.159 0.466 1.00 0.00 S ATOM 627 CE MET A 40 4.837 -5.601 0.321 1.00 0.00 C ATOM 0 H MET A 40 3.592 -9.538 -0.362 1.00 0.00 H new ATOM 0 HA MET A 40 0.796 -8.856 -0.097 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.271 -7.533 -1.239 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.681 -6.840 -1.493 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.339 -6.699 0.954 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.912 -7.423 1.224 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.393 -5.173 1.155 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.938 -6.686 0.337 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.234 -5.213 -0.617 1.00 0.00 H new ATOM 637 N ALA A 41 2.097 -9.614 -3.038 1.00 0.00 N ATOM 638 CA ALA A 41 1.760 -10.015 -4.398 1.00 0.00 C ATOM 639 C ALA A 41 0.601 -11.006 -4.407 1.00 0.00 C ATOM 640 O ALA A 41 -0.171 -11.066 -5.365 1.00 0.00 O ATOM 641 CB ALA A 41 2.976 -10.617 -5.088 1.00 0.00 C ATOM 0 H ALA A 41 3.095 -9.631 -2.828 1.00 0.00 H new ATOM 0 HA ALA A 41 1.448 -9.126 -4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.710 -10.912 -6.103 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.777 -9.879 -5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.313 -11.492 -4.533 1.00 0.00 H new ATOM 647 N ASP A 42 0.485 -11.783 -3.336 1.00 0.00 N ATOM 648 CA ASP A 42 -0.581 -12.772 -3.220 1.00 0.00 C ATOM 649 C ASP A 42 -1.819 -12.163 -2.569 1.00 0.00 C ATOM 650 O ASP A 42 -2.948 -12.446 -2.971 1.00 0.00 O ATOM 651 CB ASP A 42 -0.102 -13.976 -2.407 1.00 0.00 C ATOM 652 CG ASP A 42 -0.956 -15.207 -2.638 1.00 0.00 C ATOM 653 OD1 ASP A 42 -2.088 -15.251 -2.113 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.492 -16.126 -3.345 1.00 0.00 O ATOM 0 H ASP A 42 1.116 -11.747 -2.535 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.846 -13.103 -4.224 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.932 -14.200 -2.670 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.114 -13.723 -1.347 1.00 0.00 H new ATOM 659 N LYS A 43 -1.600 -11.326 -1.560 1.00 0.00 N ATOM 660 CA LYS A 43 -2.696 -10.676 -0.853 1.00 0.00 C ATOM 661 C LYS A 43 -3.503 -9.790 -1.797 1.00 0.00 C ATOM 662 O LYS A 43 -4.734 -9.821 -1.792 1.00 0.00 O ATOM 663 CB LYS A 43 -2.156 -9.841 0.311 1.00 0.00 C ATOM 664 CG LYS A 43 -1.909 -10.647 1.574 1.00 0.00 C ATOM 665 CD LYS A 43 -1.429 -9.764 2.714 1.00 0.00 C ATOM 666 CE LYS A 43 0.088 -9.655 2.733 1.00 0.00 C ATOM 667 NZ LYS A 43 0.548 -8.434 3.451 1.00 0.00 N ATOM 0 H LYS A 43 -0.672 -11.082 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.353 -11.452 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.224 -9.366 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.863 -9.042 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.827 -11.155 1.868 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.167 -11.420 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.865 -8.770 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.778 -10.171 3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.509 -10.539 3.212 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.464 -9.638 1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.344 -8.677 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.856 -7.720 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.234 -8.051 4.020 1.00 0.00 H new ATOM 681 N SER A 44 -2.802 -9.001 -2.605 1.00 0.00 N ATOM 682 CA SER A 44 -3.454 -8.105 -3.553 1.00 0.00 C ATOM 683 C SER A 44 -3.626 -8.781 -4.910 1.00 0.00 C ATOM 684 O SER A 44 -4.665 -8.647 -5.555 1.00 0.00 O ATOM 685 CB SER A 44 -2.642 -6.818 -3.711 1.00 0.00 C ATOM 686 OG SER A 44 -1.484 -7.038 -4.498 1.00 0.00 O ATOM 0 H SER A 44 -1.783 -8.964 -2.622 1.00 0.00 H new ATOM 0 HA SER A 44 -4.441 -7.858 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.260 -6.049 -4.175 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.352 -6.444 -2.729 1.00 0.00 H new ATOM 0 HG SER A 44 -0.901 -7.684 -4.048 1.00 0.00 H new ATOM 692 N GLY A 45 -2.598 -9.508 -5.337 1.00 0.00 N ATOM 693 CA GLY A 45 -2.654 -10.194 -6.614 1.00 0.00 C ATOM 694 C GLY A 45 -1.701 -9.601 -7.633 1.00 0.00 C ATOM 695 O GLY A 45 -1.579 -10.108 -8.749 1.00 0.00 O ATOM 0 H GLY A 45 -1.727 -9.634 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.415 -11.247 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.671 -10.149 -7.003 1.00 0.00 H new ATOM 699 N LEU A 46 -1.025 -8.523 -7.252 1.00 0.00 N ATOM 700 CA LEU A 46 -0.079 -7.858 -8.141 1.00 0.00 C ATOM 701 C LEU A 46 1.269 -8.571 -8.133 1.00 0.00 C ATOM 702 O LEU A 46 1.677 -9.167 -7.136 1.00 0.00 O ATOM 703 CB LEU A 46 0.101 -6.397 -7.726 1.00 0.00 C ATOM 704 CG LEU A 46 -1.174 -5.555 -7.663 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.039 -4.460 -6.616 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.486 -4.956 -9.026 1.00 0.00 C ATOM 0 H LEU A 46 -1.114 -8.090 -6.333 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.482 -7.894 -9.153 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.576 -6.375 -6.745 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.791 -5.924 -8.425 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.001 -6.204 -7.376 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.956 -3.871 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.864 -4.910 -5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.200 -3.813 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.397 -4.360 -8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.658 -4.321 -9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.627 -5.757 -9.752 1.00 0.00 H new ATOM 718 N PRO A 47 1.979 -8.508 -9.269 1.00 0.00 N ATOM 719 CA PRO A 47 3.293 -9.140 -9.417 1.00 0.00 C ATOM 720 C PRO A 47 4.369 -8.442 -8.591 1.00 0.00 C ATOM 721 O PRO A 47 4.169 -7.325 -8.115 1.00 0.00 O ATOM 722 CB PRO A 47 3.590 -8.996 -10.912 1.00 0.00 C ATOM 723 CG PRO A 47 2.796 -7.811 -11.343 1.00 0.00 C ATOM 724 CD PRO A 47 1.554 -7.814 -10.496 1.00 0.00 C ATOM 0 HA PRO A 47 3.290 -10.172 -9.066 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.655 -8.846 -11.092 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.297 -9.890 -11.462 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.362 -6.890 -11.202 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.546 -7.873 -12.402 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.209 -6.802 -10.286 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.733 -8.335 -10.989 1.00 0.00 H new ATOM 732 N GLN A 48 5.507 -9.107 -8.427 1.00 0.00 N ATOM 733 CA GLN A 48 6.613 -8.549 -7.658 1.00 0.00 C ATOM 734 C GLN A 48 7.174 -7.304 -8.336 1.00 0.00 C ATOM 735 O GLN A 48 7.698 -6.407 -7.676 1.00 0.00 O ATOM 736 CB GLN A 48 7.719 -9.592 -7.485 1.00 0.00 C ATOM 737 CG GLN A 48 7.454 -10.579 -6.360 1.00 0.00 C ATOM 738 CD GLN A 48 8.716 -11.265 -5.876 1.00 0.00 C ATOM 739 OE1 GLN A 48 9.570 -11.654 -6.674 1.00 0.00 O ATOM 740 NE2 GLN A 48 8.841 -11.417 -4.563 1.00 0.00 N ATOM 0 H GLN A 48 5.688 -10.032 -8.816 1.00 0.00 H new ATOM 0 HA GLN A 48 6.233 -8.266 -6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.838 -10.142 -8.419 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.662 -9.081 -7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.987 -10.056 -5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.744 -11.332 -6.702 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.109 -11.079 -3.939 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.669 -11.871 -4.179 1.00 0.00 H new ATOM 749 N LYS A 49 7.061 -7.255 -9.659 1.00 0.00 N ATOM 750 CA LYS A 49 7.556 -6.119 -10.428 1.00 0.00 C ATOM 751 C LYS A 49 6.697 -4.882 -10.186 1.00 0.00 C ATOM 752 O LYS A 49 7.214 -3.795 -9.929 1.00 0.00 O ATOM 753 CB LYS A 49 7.573 -6.456 -11.921 1.00 0.00 C ATOM 754 CG LYS A 49 6.192 -6.482 -12.555 1.00 0.00 C ATOM 755 CD LYS A 49 6.256 -6.902 -14.014 1.00 0.00 C ATOM 756 CE LYS A 49 6.739 -8.337 -14.160 1.00 0.00 C ATOM 757 NZ LYS A 49 6.361 -8.917 -15.479 1.00 0.00 N ATOM 0 H LYS A 49 6.631 -7.989 -10.221 1.00 0.00 H new ATOM 0 HA LYS A 49 8.572 -5.904 -10.098 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.189 -5.724 -12.443 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.046 -7.428 -12.060 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.551 -7.171 -12.005 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.737 -5.494 -12.479 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.269 -6.801 -14.466 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.925 -6.235 -14.557 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.823 -8.369 -14.046 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.316 -8.946 -13.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.708 -9.896 -15.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.326 -8.910 -15.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.785 -8.351 -16.241 1.00 0.00 H new ATOM 771 N VAL A 50 5.381 -5.055 -10.267 1.00 0.00 N ATOM 772 CA VAL A 50 4.450 -3.954 -10.054 1.00 0.00 C ATOM 773 C VAL A 50 4.629 -3.344 -8.668 1.00 0.00 C ATOM 774 O VAL A 50 4.817 -2.135 -8.530 1.00 0.00 O ATOM 775 CB VAL A 50 2.989 -4.414 -10.216 1.00 0.00 C ATOM 776 CG1 VAL A 50 2.037 -3.387 -9.623 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.670 -4.666 -11.682 1.00 0.00 C ATOM 0 H VAL A 50 4.936 -5.948 -10.479 1.00 0.00 H new ATOM 0 HA VAL A 50 4.671 -3.201 -10.811 1.00 0.00 H new ATOM 0 HB VAL A 50 2.858 -5.350 -9.673 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.010 -3.729 -9.747 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.252 -3.261 -8.562 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.166 -2.433 -10.135 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.634 -4.990 -11.778 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.817 -3.747 -12.250 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.330 -5.441 -12.070 1.00 0.00 H new ATOM 787 N ILE A 51 4.569 -4.188 -7.644 1.00 0.00 N ATOM 788 CA ILE A 51 4.726 -3.733 -6.268 1.00 0.00 C ATOM 789 C ILE A 51 6.027 -2.957 -6.091 1.00 0.00 C ATOM 790 O ILE A 51 6.036 -1.854 -5.544 1.00 0.00 O ATOM 791 CB ILE A 51 4.707 -4.912 -5.279 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.417 -5.720 -5.439 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.848 -4.408 -3.850 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.408 -7.008 -4.646 1.00 0.00 C ATOM 0 H ILE A 51 4.413 -5.191 -7.741 1.00 0.00 H new ATOM 0 HA ILE A 51 3.882 -3.077 -6.055 1.00 0.00 H new ATOM 0 HB ILE A 51 5.552 -5.564 -5.499 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.572 -5.106 -5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.271 -5.951 -6.494 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.833 -5.254 -3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.791 -3.872 -3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.021 -3.737 -3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.464 -7.528 -4.807 1.00 0.00 H new ATOM 0 HD12 ILE A 51 4.232 -7.642 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.522 -6.783 -3.586 1.00 0.00 H new ATOM 806 N LYS A 52 7.125 -3.539 -6.560 1.00 0.00 N ATOM 807 CA LYS A 52 8.433 -2.902 -6.458 1.00 0.00 C ATOM 808 C LYS A 52 8.427 -1.536 -7.135 1.00 0.00 C ATOM 809 O LYS A 52 8.826 -0.534 -6.540 1.00 0.00 O ATOM 810 CB LYS A 52 9.507 -3.792 -7.088 1.00 0.00 C ATOM 811 CG LYS A 52 9.974 -4.917 -6.181 1.00 0.00 C ATOM 812 CD LYS A 52 11.016 -5.788 -6.863 1.00 0.00 C ATOM 813 CE LYS A 52 11.952 -6.431 -5.853 1.00 0.00 C ATOM 814 NZ LYS A 52 11.422 -7.730 -5.353 1.00 0.00 N ATOM 0 H LYS A 52 7.135 -4.452 -7.015 1.00 0.00 H new ATOM 0 HA LYS A 52 8.660 -2.762 -5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.117 -4.220 -8.012 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.364 -3.176 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.392 -4.498 -5.266 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.120 -5.529 -5.891 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.519 -6.564 -7.445 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.594 -5.185 -7.564 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.928 -6.590 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.101 -5.752 -5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.871 -7.961 -4.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.393 -7.658 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.632 -8.479 -6.043 1.00 0.00 H new ATOM 828 N HIS A 53 7.971 -1.501 -8.384 1.00 0.00 N ATOM 829 CA HIS A 53 7.912 -0.256 -9.142 1.00 0.00 C ATOM 830 C HIS A 53 7.070 0.785 -8.411 1.00 0.00 C ATOM 831 O HIS A 53 7.466 1.944 -8.291 1.00 0.00 O ATOM 832 CB HIS A 53 7.335 -0.510 -10.535 1.00 0.00 C ATOM 833 CG HIS A 53 8.373 -0.850 -11.560 1.00 0.00 C ATOM 834 ND1 HIS A 53 8.402 -0.285 -12.817 1.00 0.00 N ATOM 835 CD2 HIS A 53 9.423 -1.703 -11.507 1.00 0.00 C ATOM 836 CE1 HIS A 53 9.425 -0.776 -13.494 1.00 0.00 C ATOM 837 NE2 HIS A 53 10.061 -1.638 -12.722 1.00 0.00 N ATOM 0 H HIS A 53 7.637 -2.320 -8.892 1.00 0.00 H new ATOM 0 HA HIS A 53 8.927 0.129 -9.242 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.613 -1.324 -10.477 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.791 0.376 -10.861 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.706 -2.319 -10.667 1.00 0.00 H new ATOM 0 HE1 HIS A 53 9.695 -0.516 -14.507 1.00 0.00 H new ATOM 0 HE2 HIS A 53 10.891 -2.169 -12.985 1.00 0.00 H new ATOM 846 N TRP A 54 5.907 0.364 -7.926 1.00 0.00 N ATOM 847 CA TRP A 54 5.009 1.261 -7.209 1.00 0.00 C ATOM 848 C TRP A 54 5.736 1.958 -6.064 1.00 0.00 C ATOM 849 O TRP A 54 5.686 3.182 -5.938 1.00 0.00 O ATOM 850 CB TRP A 54 3.806 0.485 -6.668 1.00 0.00 C ATOM 851 CG TRP A 54 2.896 1.319 -5.817 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.770 1.977 -6.222 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.036 1.584 -4.417 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.202 2.636 -5.158 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.959 2.409 -4.039 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.965 1.202 -3.445 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.789 2.859 -2.733 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.795 1.650 -2.149 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.714 2.470 -1.802 1.00 0.00 C ATOM 0 H TRP A 54 5.564 -0.592 -8.016 1.00 0.00 H new ATOM 0 HA TRP A 54 4.659 2.020 -7.908 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.238 0.079 -7.505 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.163 -0.363 -6.083 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.383 1.979 -7.230 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.354 3.202 -5.195 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.801 0.568 -3.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.957 3.493 -2.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.508 1.363 -1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.608 2.802 -0.780 1.00 0.00 H new ATOM 870 N PHE A 55 6.411 1.173 -5.232 1.00 0.00 N ATOM 871 CA PHE A 55 7.148 1.716 -4.097 1.00 0.00 C ATOM 872 C PHE A 55 8.209 2.709 -4.562 1.00 0.00 C ATOM 873 O PHE A 55 8.430 3.740 -3.927 1.00 0.00 O ATOM 874 CB PHE A 55 7.805 0.587 -3.301 1.00 0.00 C ATOM 875 CG PHE A 55 6.934 0.040 -2.206 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.870 0.670 -0.974 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.181 -1.105 -2.409 1.00 0.00 C ATOM 878 CE1 PHE A 55 6.069 0.169 0.036 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.378 -1.610 -1.404 1.00 0.00 C ATOM 880 CZ PHE A 55 5.323 -0.973 -0.179 1.00 0.00 C ATOM 0 H PHE A 55 6.463 0.158 -5.322 1.00 0.00 H new ATOM 0 HA PHE A 55 6.441 2.241 -3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.069 -0.222 -3.983 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.735 0.953 -2.866 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.452 1.563 -0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.222 -1.609 -3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.027 0.670 0.992 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.794 -2.502 -1.576 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.698 -1.367 0.609 1.00 0.00 H new ATOM 890 N ARG A 56 8.862 2.390 -5.675 1.00 0.00 N ATOM 891 CA ARG A 56 9.900 3.253 -6.225 1.00 0.00 C ATOM 892 C ARG A 56 9.307 4.567 -6.726 1.00 0.00 C ATOM 893 O ARG A 56 9.662 5.642 -6.246 1.00 0.00 O ATOM 894 CB ARG A 56 10.631 2.543 -7.367 1.00 0.00 C ATOM 895 CG ARG A 56 11.976 3.163 -7.707 1.00 0.00 C ATOM 896 CD ARG A 56 12.495 2.666 -9.047 1.00 0.00 C ATOM 897 NE ARG A 56 11.958 3.439 -10.163 1.00 0.00 N ATOM 898 CZ ARG A 56 12.345 3.276 -11.424 1.00 0.00 C ATOM 899 NH1 ARG A 56 13.266 2.372 -11.727 1.00 0.00 N ATOM 900 NH2 ARG A 56 11.809 4.019 -12.385 1.00 0.00 N ATOM 0 H ARG A 56 8.690 1.541 -6.213 1.00 0.00 H new ATOM 0 HA ARG A 56 10.611 3.476 -5.429 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.780 1.497 -7.097 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.999 2.556 -8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.882 4.249 -7.732 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.696 2.924 -6.925 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.583 2.722 -9.058 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.229 1.616 -9.172 1.00 0.00 H new ATOM 0 HE ARG A 56 11.247 4.143 -9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.680 1.799 -10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.561 2.249 -12.696 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.100 4.715 -12.156 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.106 3.893 -13.353 1.00 0.00 H new ATOM 914 N ASN A 57 8.402 4.470 -7.694 1.00 0.00 N ATOM 915 CA ASN A 57 7.760 5.651 -8.261 1.00 0.00 C ATOM 916 C ASN A 57 7.165 6.526 -7.163 1.00 0.00 C ATOM 917 O ASN A 57 7.345 7.745 -7.157 1.00 0.00 O ATOM 918 CB ASN A 57 6.667 5.238 -9.249 1.00 0.00 C ATOM 919 CG ASN A 57 7.226 4.876 -10.611 1.00 0.00 C ATOM 920 OD1 ASN A 57 7.851 5.701 -11.278 1.00 0.00 O ATOM 921 ND2 ASN A 57 7.003 3.636 -11.031 1.00 0.00 N ATOM 0 H ASN A 57 8.096 3.587 -8.102 1.00 0.00 H new ATOM 0 HA ASN A 57 8.519 6.228 -8.790 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.120 4.386 -8.846 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.952 6.054 -9.358 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.355 3.334 -11.940 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.480 2.985 -10.445 1.00 0.00 H new ATOM 928 N THR A 58 6.454 5.897 -6.232 1.00 0.00 N ATOM 929 CA THR A 58 5.831 6.617 -5.129 1.00 0.00 C ATOM 930 C THR A 58 6.881 7.239 -4.216 1.00 0.00 C ATOM 931 O THR A 58 6.983 8.462 -4.113 1.00 0.00 O ATOM 932 CB THR A 58 4.924 5.692 -4.295 1.00 0.00 C ATOM 933 OG1 THR A 58 3.890 5.146 -5.120 1.00 0.00 O ATOM 934 CG2 THR A 58 4.304 6.449 -3.130 1.00 0.00 C ATOM 0 H THR A 58 6.296 4.889 -6.220 1.00 0.00 H new ATOM 0 HA THR A 58 5.223 7.407 -5.570 1.00 0.00 H new ATOM 0 HB THR A 58 5.536 4.882 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.232 4.361 -5.596 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.668 5.775 -2.556 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.094 6.838 -2.487 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.706 7.276 -3.511 1.00 0.00 H new ATOM 942 N LEU A 59 7.660 6.391 -3.554 1.00 0.00 N ATOM 943 CA LEU A 59 8.704 6.857 -2.648 1.00 0.00 C ATOM 944 C LEU A 59 9.575 7.914 -3.320 1.00 0.00 C ATOM 945 O LEU A 59 9.697 9.037 -2.829 1.00 0.00 O ATOM 946 CB LEU A 59 9.570 5.683 -2.189 1.00 0.00 C ATOM 947 CG LEU A 59 10.817 6.045 -1.380 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.447 6.350 0.063 1.00 0.00 C ATOM 949 CD2 LEU A 59 11.839 4.919 -1.444 1.00 0.00 C ATOM 0 H LEU A 59 7.588 5.376 -3.628 1.00 0.00 H new ATOM 0 HA LEU A 59 8.223 7.307 -1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.953 5.015 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.883 5.122 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 59 11.263 6.939 -1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.347 6.605 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.752 7.189 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.977 5.474 0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.720 5.193 -0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.403 4.008 -1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.127 4.748 -2.481 1.00 0.00 H new