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 29 ASN : amide:sc=-0.00614 K(o=-3.8,f=-5.7!) USER MOD Set 1.2: A 36 GLN : amide:sc= -3.83 K(o=-3.8,f=-5) USER MOD Set 2.1: A 18 GLN : amide:sc= -2.59 K(o=-2.7,f=-8.6!) USER MOD Set 2.2: A 44 SER OG : rot -140:sc= -0.0875 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00578 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 30:sc= -0.107 USER MOD Single : A 30 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.43) USER MOD Single : A 31 SER OG : rot 180:sc= -0.948 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0425 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -132:sc= -3.36! (180deg=-6.45!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.779 F(o=-1.5,f=-0.78) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -127:sc= -0.333 (180deg=-2.09!) USER MOD Single : A 53 HIS :FLIP no HE2:sc= 0.0153 F(o=-0.72,f=0.015) USER MOD Single : A 57 ASN : amide:sc= -0.0344 X(o=-0.034,f=-0.41) USER MOD Single : A 58 THR OG1 : rot 85:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -5.958 -1.039 -7.835 1.00 0.00 N ATOM 208 CA THR A 15 -7.200 -0.621 -7.198 1.00 0.00 C ATOM 209 C THR A 15 -6.936 -0.005 -5.829 1.00 0.00 C ATOM 210 O THR A 15 -5.884 -0.230 -5.229 1.00 0.00 O ATOM 211 CB THR A 15 -8.175 -1.803 -7.038 1.00 0.00 C ATOM 212 OG1 THR A 15 -7.884 -2.518 -5.831 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.082 -2.746 -8.227 1.00 0.00 C ATOM 0 HA THR A 15 -7.652 0.128 -7.849 1.00 0.00 H new ATOM 0 HB THR A 15 -9.189 -1.405 -6.989 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.509 -3.267 -5.736 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.780 -3.573 -8.091 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.332 -2.206 -9.140 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.067 -3.136 -8.303 1.00 0.00 H new ATOM 221 N ASP A 16 -7.896 0.771 -5.339 1.00 0.00 N ATOM 222 CA ASP A 16 -7.767 1.418 -4.038 1.00 0.00 C ATOM 223 C ASP A 16 -7.602 0.383 -2.931 1.00 0.00 C ATOM 224 O ASP A 16 -6.828 0.580 -1.993 1.00 0.00 O ATOM 225 CB ASP A 16 -8.990 2.293 -3.757 1.00 0.00 C ATOM 226 CG ASP A 16 -10.292 1.598 -4.105 1.00 0.00 C ATOM 227 OD1 ASP A 16 -10.598 1.480 -5.310 1.00 0.00 O ATOM 228 OD2 ASP A 16 -11.004 1.172 -3.172 1.00 0.00 O ATOM 0 H ASP A 16 -8.772 0.968 -5.823 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.877 2.047 -4.059 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.000 2.570 -2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.911 3.217 -4.329 1.00 0.00 H new ATOM 233 N ASP A 17 -8.334 -0.720 -3.044 1.00 0.00 N ATOM 234 CA ASP A 17 -8.268 -1.787 -2.053 1.00 0.00 C ATOM 235 C ASP A 17 -6.917 -2.493 -2.102 1.00 0.00 C ATOM 236 O ASP A 17 -6.514 -3.149 -1.142 1.00 0.00 O ATOM 237 CB ASP A 17 -9.393 -2.797 -2.283 1.00 0.00 C ATOM 238 CG ASP A 17 -10.724 -2.315 -1.740 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.885 -2.290 -0.501 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.604 -1.964 -2.552 1.00 0.00 O ATOM 0 H ASP A 17 -8.980 -0.898 -3.813 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.388 -1.339 -1.066 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.489 -2.993 -3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.131 -3.743 -1.808 1.00 0.00 H new ATOM 245 N GLN A 18 -6.223 -2.353 -3.227 1.00 0.00 N ATOM 246 CA GLN A 18 -4.917 -2.979 -3.401 1.00 0.00 C ATOM 247 C GLN A 18 -3.798 -2.027 -2.992 1.00 0.00 C ATOM 248 O GLN A 18 -2.750 -2.456 -2.507 1.00 0.00 O ATOM 249 CB GLN A 18 -4.727 -3.414 -4.855 1.00 0.00 C ATOM 250 CG GLN A 18 -5.323 -4.777 -5.166 1.00 0.00 C ATOM 251 CD GLN A 18 -4.631 -5.467 -6.325 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.092 -6.564 -6.177 1.00 0.00 O ATOM 253 NE2 GLN A 18 -4.644 -4.826 -7.488 1.00 0.00 N ATOM 0 H GLN A 18 -6.543 -1.812 -4.031 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.874 -3.858 -2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.181 -2.670 -5.510 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.661 -3.432 -5.084 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.257 -5.409 -4.280 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.382 -4.662 -5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.103 -3.918 -7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.195 -5.241 -8.304 1.00 0.00 H new ATOM 262 N LEU A 19 -4.027 -0.734 -3.189 1.00 0.00 N ATOM 263 CA LEU A 19 -3.037 0.280 -2.841 1.00 0.00 C ATOM 264 C LEU A 19 -2.867 0.377 -1.328 1.00 0.00 C ATOM 265 O LEU A 19 -1.745 0.416 -0.821 1.00 0.00 O ATOM 266 CB LEU A 19 -3.450 1.640 -3.407 1.00 0.00 C ATOM 267 CG LEU A 19 -2.581 2.829 -2.998 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.151 2.635 -3.478 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.158 4.126 -3.547 1.00 0.00 C ATOM 0 H LEU A 19 -4.889 -0.362 -3.588 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.083 -0.014 -3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.451 1.573 -4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.476 1.843 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.572 2.890 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.547 3.491 -3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.739 1.728 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.141 2.547 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.526 4.962 -3.246 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.198 4.075 -4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.164 4.272 -3.154 1.00 0.00 H new ATOM 281 N ARG A 20 -3.986 0.414 -0.612 1.00 0.00 N ATOM 282 CA ARG A 20 -3.960 0.505 0.842 1.00 0.00 C ATOM 283 C ARG A 20 -3.000 -0.523 1.435 1.00 0.00 C ATOM 284 O ARG A 20 -2.255 -0.226 2.368 1.00 0.00 O ATOM 285 CB ARG A 20 -5.364 0.296 1.413 1.00 0.00 C ATOM 286 CG ARG A 20 -5.945 -1.077 1.114 1.00 0.00 C ATOM 287 CD ARG A 20 -7.420 -1.148 1.473 1.00 0.00 C ATOM 288 NE ARG A 20 -7.627 -1.278 2.913 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.805 -1.548 3.465 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.876 -1.717 2.701 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.914 -1.651 4.783 1.00 0.00 N ATOM 0 H ARG A 20 -4.922 0.382 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.610 1.501 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.333 0.441 2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.029 1.059 1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.816 -1.305 0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.396 -1.835 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.924 -0.251 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.877 -1.996 0.963 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.823 -1.155 3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.796 -1.640 1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.779 -1.924 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.093 -1.523 5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.819 -1.858 5.205 1.00 0.00 H new ATOM 305 N VAL A 21 -3.025 -1.733 0.886 1.00 0.00 N ATOM 306 CA VAL A 21 -2.157 -2.805 1.359 1.00 0.00 C ATOM 307 C VAL A 21 -0.687 -2.429 1.208 1.00 0.00 C ATOM 308 O VAL A 21 0.121 -2.669 2.106 1.00 0.00 O ATOM 309 CB VAL A 21 -2.420 -4.118 0.597 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.472 -5.209 1.070 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.869 -4.549 0.765 1.00 0.00 C ATOM 0 H VAL A 21 -3.637 -1.996 0.113 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.385 -2.954 2.414 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.236 -3.946 -0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.673 -6.129 0.521 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.442 -4.898 0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.621 -5.383 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.038 -5.478 0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.082 -4.704 1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.527 -3.774 0.372 1.00 0.00 H new ATOM 321 N LEU A 22 -0.348 -1.837 0.069 1.00 0.00 N ATOM 322 CA LEU A 22 1.026 -1.426 -0.200 1.00 0.00 C ATOM 323 C LEU A 22 1.418 -0.235 0.668 1.00 0.00 C ATOM 324 O LEU A 22 2.552 -0.143 1.138 1.00 0.00 O ATOM 325 CB LEU A 22 1.193 -1.071 -1.679 1.00 0.00 C ATOM 326 CG LEU A 22 0.529 -2.020 -2.676 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.138 -1.275 -3.943 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.455 -3.183 -3.003 1.00 0.00 C ATOM 0 H LEU A 22 -1.005 -1.631 -0.683 1.00 0.00 H new ATOM 0 HA LEU A 22 1.683 -2.261 0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.793 -0.070 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.259 -1.028 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.377 -2.420 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.333 -1.967 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.562 -0.477 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.029 -0.846 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.966 -3.849 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.378 -2.801 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.685 -3.733 -2.090 1.00 0.00 H new ATOM 340 N ARG A 23 0.472 0.674 0.879 1.00 0.00 N ATOM 341 CA ARG A 23 0.718 1.859 1.692 1.00 0.00 C ATOM 342 C ARG A 23 1.011 1.474 3.139 1.00 0.00 C ATOM 343 O ARG A 23 1.983 1.942 3.730 1.00 0.00 O ATOM 344 CB ARG A 23 -0.487 2.800 1.637 1.00 0.00 C ATOM 345 CG ARG A 23 -0.669 3.480 0.290 1.00 0.00 C ATOM 346 CD ARG A 23 0.119 4.778 0.210 1.00 0.00 C ATOM 347 NE ARG A 23 -0.049 5.442 -1.080 1.00 0.00 N ATOM 348 CZ ARG A 23 0.670 6.490 -1.466 1.00 0.00 C ATOM 349 NH1 ARG A 23 1.600 6.992 -0.666 1.00 0.00 N ATOM 350 NH2 ARG A 23 0.459 7.039 -2.656 1.00 0.00 N ATOM 0 H ARG A 23 -0.472 0.613 0.498 1.00 0.00 H new ATOM 0 HA ARG A 23 1.590 2.372 1.287 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.389 2.236 1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.377 3.563 2.408 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.346 2.808 -0.505 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.727 3.684 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.204 5.448 1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.176 4.571 0.376 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.757 5.081 -1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.765 6.573 0.249 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.150 7.797 -0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.256 6.656 -3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.012 7.844 -2.952 1.00 0.00 H new ATOM 364 N GLN A 24 0.162 0.620 3.702 1.00 0.00 N ATOM 365 CA GLN A 24 0.330 0.174 5.080 1.00 0.00 C ATOM 366 C GLN A 24 1.775 -0.235 5.348 1.00 0.00 C ATOM 367 O GLN A 24 2.355 0.132 6.370 1.00 0.00 O ATOM 368 CB GLN A 24 -0.607 -0.998 5.377 1.00 0.00 C ATOM 369 CG GLN A 24 -2.080 -0.629 5.314 1.00 0.00 C ATOM 370 CD GLN A 24 -2.622 -0.162 6.651 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.084 -0.965 7.462 1.00 0.00 O ATOM 372 NE2 GLN A 24 -2.568 1.144 6.887 1.00 0.00 N ATOM 0 H GLN A 24 -0.648 0.224 3.226 1.00 0.00 H new ATOM 0 HA GLN A 24 0.079 1.006 5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.411 -1.799 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.381 -1.391 6.368 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.222 0.158 4.574 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.653 -1.492 4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.177 1.773 6.186 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.918 1.518 7.769 1.00 0.00 H new ATOM 381 N TYR A 25 2.350 -0.996 4.424 1.00 0.00 N ATOM 382 CA TYR A 25 3.727 -1.457 4.561 1.00 0.00 C ATOM 383 C TYR A 25 4.710 -0.318 4.313 1.00 0.00 C ATOM 384 O TYR A 25 5.803 -0.290 4.880 1.00 0.00 O ATOM 385 CB TYR A 25 4.002 -2.605 3.588 1.00 0.00 C ATOM 386 CG TYR A 25 3.534 -3.951 4.092 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.204 -4.336 3.972 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.422 -4.839 4.688 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.772 -5.565 4.432 1.00 0.00 C ATOM 390 CE2 TYR A 25 3.999 -6.070 5.148 1.00 0.00 C ATOM 391 CZ TYR A 25 2.673 -6.429 5.019 1.00 0.00 C ATOM 392 OH TYR A 25 2.248 -7.654 5.478 1.00 0.00 O ATOM 0 H TYR A 25 1.884 -1.307 3.572 1.00 0.00 H new ATOM 0 HA TYR A 25 3.864 -1.814 5.582 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.511 -2.391 2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.073 -2.653 3.389 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.496 -3.663 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.460 -4.561 4.793 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.734 -5.848 4.333 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.703 -6.749 5.607 1.00 0.00 H new ATOM 0 HH TYR A 25 1.492 -7.962 4.936 1.00 0.00 H new ATOM 402 N PHE A 26 4.314 0.622 3.461 1.00 0.00 N ATOM 403 CA PHE A 26 5.159 1.765 3.136 1.00 0.00 C ATOM 404 C PHE A 26 5.615 2.482 4.404 1.00 0.00 C ATOM 405 O PHE A 26 6.813 2.614 4.658 1.00 0.00 O ATOM 406 CB PHE A 26 4.407 2.741 2.228 1.00 0.00 C ATOM 407 CG PHE A 26 5.298 3.759 1.575 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.969 3.461 0.400 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.464 5.015 2.137 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.789 4.396 -0.203 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.282 5.954 1.538 1.00 0.00 C ATOM 412 CZ PHE A 26 6.946 5.644 0.367 1.00 0.00 C ATOM 0 H PHE A 26 3.413 0.615 2.983 1.00 0.00 H new ATOM 0 HA PHE A 26 6.040 1.396 2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.885 2.177 1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.647 3.258 2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.850 2.486 -0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.948 5.263 3.053 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.306 4.151 -1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.402 6.930 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.587 6.376 -0.102 1.00 0.00 H new ATOM 422 N ASP A 27 4.653 2.944 5.194 1.00 0.00 N ATOM 423 CA ASP A 27 4.954 3.647 6.435 1.00 0.00 C ATOM 424 C ASP A 27 5.900 2.828 7.308 1.00 0.00 C ATOM 425 O ASP A 27 6.948 3.317 7.733 1.00 0.00 O ATOM 426 CB ASP A 27 3.666 3.948 7.202 1.00 0.00 C ATOM 427 CG ASP A 27 2.832 5.023 6.534 1.00 0.00 C ATOM 428 OD1 ASP A 27 2.854 5.102 5.288 1.00 0.00 O ATOM 429 OD2 ASP A 27 2.158 5.787 7.257 1.00 0.00 O ATOM 0 H ASP A 27 3.657 2.844 4.997 1.00 0.00 H new ATOM 0 HA ASP A 27 5.444 4.587 6.181 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.076 3.035 7.288 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.915 4.263 8.215 1.00 0.00 H new ATOM 434 N ILE A 28 5.524 1.581 7.571 1.00 0.00 N ATOM 435 CA ILE A 28 6.339 0.695 8.393 1.00 0.00 C ATOM 436 C ILE A 28 7.781 0.658 7.897 1.00 0.00 C ATOM 437 O ILE A 28 8.720 0.646 8.691 1.00 0.00 O ATOM 438 CB ILE A 28 5.775 -0.738 8.406 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.351 -0.744 8.965 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.674 -1.654 9.222 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.524 -1.922 8.501 1.00 0.00 C ATOM 0 H ILE A 28 4.660 1.161 7.227 1.00 0.00 H new ATOM 0 HA ILE A 28 6.316 1.094 9.407 1.00 0.00 H new ATOM 0 HB ILE A 28 5.745 -1.110 7.382 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.397 -0.749 10.054 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.850 0.179 8.672 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.262 -2.663 9.222 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.672 -1.669 8.784 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.734 -1.287 10.247 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.527 -1.861 8.937 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.447 -1.907 7.414 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.002 -2.849 8.818 1.00 0.00 H new ATOM 453 N ASN A 29 7.947 0.640 6.579 1.00 0.00 N ATOM 454 CA ASN A 29 9.275 0.606 5.977 1.00 0.00 C ATOM 455 C ASN A 29 9.247 1.179 4.563 1.00 0.00 C ATOM 456 O ASN A 29 8.390 0.822 3.755 1.00 0.00 O ATOM 457 CB ASN A 29 9.807 -0.829 5.947 1.00 0.00 C ATOM 458 CG ASN A 29 8.775 -1.817 5.439 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.990 -2.365 6.213 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.774 -2.051 4.132 1.00 0.00 N ATOM 0 H ASN A 29 7.179 0.648 5.907 1.00 0.00 H new ATOM 0 HA ASN A 29 9.938 1.221 6.586 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.692 -0.873 5.312 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.121 -1.119 6.950 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.104 -2.708 3.732 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.443 -1.574 3.528 1.00 0.00 H new ATOM 467 N ASN A 30 10.190 2.069 4.272 1.00 0.00 N ATOM 468 CA ASN A 30 10.273 2.692 2.956 1.00 0.00 C ATOM 469 C ASN A 30 9.986 1.676 1.854 1.00 0.00 C ATOM 470 O ASN A 30 8.949 1.737 1.194 1.00 0.00 O ATOM 471 CB ASN A 30 11.657 3.310 2.748 1.00 0.00 C ATOM 472 CG ASN A 30 12.209 3.931 4.016 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.348 3.668 4.405 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.403 4.760 4.669 1.00 0.00 N ATOM 0 H ASN A 30 10.907 2.375 4.930 1.00 0.00 H new ATOM 0 HA ASN A 30 9.520 3.478 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.345 2.543 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.599 4.071 1.970 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.720 5.208 5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.467 4.949 4.311 1.00 0.00 H new ATOM 481 N SER A 31 10.913 0.742 1.662 1.00 0.00 N ATOM 482 CA SER A 31 10.762 -0.285 0.639 1.00 0.00 C ATOM 483 C SER A 31 10.549 -1.657 1.273 1.00 0.00 C ATOM 484 O SER A 31 11.120 -1.983 2.314 1.00 0.00 O ATOM 485 CB SER A 31 11.994 -0.316 -0.268 1.00 0.00 C ATOM 486 OG SER A 31 11.652 -0.736 -1.578 1.00 0.00 O ATOM 0 H SER A 31 11.776 0.676 2.202 1.00 0.00 H new ATOM 0 HA SER A 31 9.884 -0.040 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.446 0.675 -0.307 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.741 -0.991 0.150 1.00 0.00 H new ATOM 0 HG SER A 31 12.456 -0.746 -2.139 1.00 0.00 H new ATOM 492 N PRO A 32 9.706 -2.480 0.631 1.00 0.00 N ATOM 493 CA PRO A 32 9.398 -3.829 1.113 1.00 0.00 C ATOM 494 C PRO A 32 10.583 -4.778 0.978 1.00 0.00 C ATOM 495 O PRO A 32 11.552 -4.481 0.279 1.00 0.00 O ATOM 496 CB PRO A 32 8.249 -4.276 0.206 1.00 0.00 C ATOM 497 CG PRO A 32 8.421 -3.480 -1.042 1.00 0.00 C ATOM 498 CD PRO A 32 8.990 -2.156 -0.614 1.00 0.00 C ATOM 0 HA PRO A 32 9.149 -3.835 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.298 -5.346 0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.281 -4.083 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.090 -3.986 -1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.468 -3.348 -1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.661 -1.744 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.207 -1.417 -0.447 1.00 0.00 H new ATOM 506 N SER A 33 10.500 -5.922 1.650 1.00 0.00 N ATOM 507 CA SER A 33 11.568 -6.914 1.607 1.00 0.00 C ATOM 508 C SER A 33 11.160 -8.115 0.760 1.00 0.00 C ATOM 509 O SER A 33 9.979 -8.447 0.663 1.00 0.00 O ATOM 510 CB SER A 33 11.925 -7.371 3.023 1.00 0.00 C ATOM 511 OG SER A 33 12.497 -8.667 3.011 1.00 0.00 O ATOM 0 H SER A 33 9.704 -6.185 2.231 1.00 0.00 H new ATOM 0 HA SER A 33 12.443 -6.451 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.625 -6.665 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.030 -7.371 3.645 1.00 0.00 H new ATOM 0 HG SER A 33 12.718 -8.936 3.927 1.00 0.00 H new ATOM 517 N GLU A 34 12.147 -8.763 0.149 1.00 0.00 N ATOM 518 CA GLU A 34 11.890 -9.928 -0.691 1.00 0.00 C ATOM 519 C GLU A 34 10.792 -10.800 -0.090 1.00 0.00 C ATOM 520 O GLU A 34 10.062 -11.479 -0.811 1.00 0.00 O ATOM 521 CB GLU A 34 13.170 -10.748 -0.867 1.00 0.00 C ATOM 522 CG GLU A 34 14.315 -9.965 -1.487 1.00 0.00 C ATOM 523 CD GLU A 34 15.502 -10.843 -1.833 1.00 0.00 C ATOM 524 OE1 GLU A 34 15.843 -11.727 -1.020 1.00 0.00 O ATOM 525 OE2 GLU A 34 16.089 -10.645 -2.917 1.00 0.00 O ATOM 0 H GLU A 34 13.130 -8.502 0.220 1.00 0.00 H new ATOM 0 HA GLU A 34 11.556 -9.575 -1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.485 -11.127 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.953 -11.614 -1.492 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.962 -9.465 -2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 34 14.634 -9.185 -0.795 1.00 0.00 H new ATOM 532 N GLU A 35 10.683 -10.776 1.235 1.00 0.00 N ATOM 533 CA GLU A 35 9.675 -11.566 1.932 1.00 0.00 C ATOM 534 C GLU A 35 8.305 -10.899 1.845 1.00 0.00 C ATOM 535 O GLU A 35 7.293 -11.564 1.625 1.00 0.00 O ATOM 536 CB GLU A 35 10.069 -11.757 3.398 1.00 0.00 C ATOM 537 CG GLU A 35 11.148 -12.806 3.607 1.00 0.00 C ATOM 538 CD GLU A 35 11.142 -13.378 5.011 1.00 0.00 C ATOM 539 OE1 GLU A 35 10.098 -13.925 5.424 1.00 0.00 O ATOM 540 OE2 GLU A 35 12.180 -13.277 5.697 1.00 0.00 O ATOM 0 H GLU A 35 11.280 -10.219 1.846 1.00 0.00 H new ATOM 0 HA GLU A 35 9.617 -12.541 1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.417 -10.805 3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.185 -12.039 3.969 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.008 -13.614 2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.123 -12.364 3.403 1.00 0.00 H new ATOM 547 N GLN A 36 8.282 -9.582 2.019 1.00 0.00 N ATOM 548 CA GLN A 36 7.037 -8.825 1.961 1.00 0.00 C ATOM 549 C GLN A 36 6.512 -8.749 0.531 1.00 0.00 C ATOM 550 O GLN A 36 5.343 -9.033 0.273 1.00 0.00 O ATOM 551 CB GLN A 36 7.246 -7.415 2.516 1.00 0.00 C ATOM 552 CG GLN A 36 7.682 -7.393 3.972 1.00 0.00 C ATOM 553 CD GLN A 36 7.467 -6.043 4.626 1.00 0.00 C ATOM 554 OE1 GLN A 36 7.863 -5.009 4.087 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.834 -6.044 5.794 1.00 0.00 N ATOM 0 H GLN A 36 9.111 -9.017 2.201 1.00 0.00 H new ATOM 0 HA GLN A 36 6.298 -9.342 2.573 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.996 -6.904 1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.318 -6.852 2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 36 7.128 -8.152 4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.737 -7.659 4.035 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.523 -6.924 6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.659 -5.164 6.280 1.00 0.00 H new ATOM 564 N ILE A 37 7.385 -8.362 -0.394 1.00 0.00 N ATOM 565 CA ILE A 37 7.009 -8.249 -1.798 1.00 0.00 C ATOM 566 C ILE A 37 6.246 -9.484 -2.264 1.00 0.00 C ATOM 567 O ILE A 37 5.412 -9.409 -3.167 1.00 0.00 O ATOM 568 CB ILE A 37 8.243 -8.052 -2.697 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.122 -6.923 -2.155 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.816 -7.758 -4.127 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.245 -6.529 -3.089 1.00 0.00 C ATOM 0 H ILE A 37 8.356 -8.122 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 37 6.365 -7.374 -1.883 1.00 0.00 H new ATOM 0 HB ILE A 37 8.826 -8.973 -2.695 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.499 -6.050 -1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.546 -7.231 -1.199 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.700 -7.621 -4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.228 -8.592 -4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.214 -6.850 -4.147 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.826 -5.724 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.891 -7.389 -3.264 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.828 -6.190 -4.037 1.00 0.00 H new ATOM 583 N LYS A 38 6.535 -10.622 -1.641 1.00 0.00 N ATOM 584 CA LYS A 38 5.875 -11.874 -1.989 1.00 0.00 C ATOM 585 C LYS A 38 4.554 -12.019 -1.240 1.00 0.00 C ATOM 586 O LYS A 38 3.517 -12.293 -1.842 1.00 0.00 O ATOM 587 CB LYS A 38 6.787 -13.061 -1.669 1.00 0.00 C ATOM 588 CG LYS A 38 6.561 -14.262 -2.571 1.00 0.00 C ATOM 589 CD LYS A 38 7.108 -14.022 -3.968 1.00 0.00 C ATOM 590 CE LYS A 38 6.580 -15.049 -4.957 1.00 0.00 C ATOM 591 NZ LYS A 38 7.410 -15.108 -6.192 1.00 0.00 N ATOM 0 H LYS A 38 7.223 -10.702 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 38 5.667 -11.861 -3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.826 -12.743 -1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.629 -13.361 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.041 -15.139 -2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.494 -14.479 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.834 -13.021 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.197 -14.063 -3.946 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.561 -16.031 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.552 -14.803 -5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.017 -15.820 -6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.408 -14.178 -6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.386 -15.368 -5.943 1.00 0.00 H new ATOM 605 N GLU A 39 4.601 -11.832 0.075 1.00 0.00 N ATOM 606 CA GLU A 39 3.406 -11.942 0.904 1.00 0.00 C ATOM 607 C GLU A 39 2.308 -11.008 0.403 1.00 0.00 C ATOM 608 O GLU A 39 1.121 -11.303 0.534 1.00 0.00 O ATOM 609 CB GLU A 39 3.739 -11.618 2.362 1.00 0.00 C ATOM 610 CG GLU A 39 3.587 -10.146 2.709 1.00 0.00 C ATOM 611 CD GLU A 39 3.812 -9.868 4.183 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.109 -10.479 5.015 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.689 -9.040 4.504 1.00 0.00 O ATOM 0 H GLU A 39 5.452 -11.604 0.589 1.00 0.00 H new ATOM 0 HA GLU A 39 3.044 -12.968 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.091 -12.205 3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.763 -11.928 2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.296 -9.563 2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.588 -9.812 2.428 1.00 0.00 H new ATOM 620 N MET A 40 2.715 -9.881 -0.172 1.00 0.00 N ATOM 621 CA MET A 40 1.766 -8.904 -0.694 1.00 0.00 C ATOM 622 C MET A 40 1.277 -9.309 -2.081 1.00 0.00 C ATOM 623 O MET A 40 0.075 -9.320 -2.346 1.00 0.00 O ATOM 624 CB MET A 40 2.409 -7.517 -0.752 1.00 0.00 C ATOM 625 CG MET A 40 2.447 -6.808 0.592 1.00 0.00 C ATOM 626 SD MET A 40 3.266 -5.204 0.508 1.00 0.00 S ATOM 627 CE MET A 40 4.980 -5.689 0.698 1.00 0.00 C ATOM 0 H MET A 40 3.695 -9.622 -0.288 1.00 0.00 H new ATOM 0 HA MET A 40 0.909 -8.871 -0.021 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.426 -7.613 -1.132 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.860 -6.900 -1.463 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.429 -6.673 0.956 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.964 -7.438 1.316 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.456 -5.057 1.448 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.030 -6.730 1.017 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.498 -5.576 -0.254 1.00 0.00 H new ATOM 637 N ALA A 41 2.215 -9.641 -2.961 1.00 0.00 N ATOM 638 CA ALA A 41 1.879 -10.048 -4.320 1.00 0.00 C ATOM 639 C ALA A 41 0.724 -11.043 -4.324 1.00 0.00 C ATOM 640 O ALA A 41 -0.026 -11.134 -5.296 1.00 0.00 O ATOM 641 CB ALA A 41 3.097 -10.646 -5.008 1.00 0.00 C ATOM 0 H ALA A 41 3.214 -9.636 -2.757 1.00 0.00 H new ATOM 0 HA ALA A 41 1.563 -9.162 -4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.832 -10.946 -6.022 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.894 -9.904 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.439 -11.518 -4.450 1.00 0.00 H new ATOM 647 N ASP A 42 0.588 -11.789 -3.233 1.00 0.00 N ATOM 648 CA ASP A 42 -0.477 -12.778 -3.111 1.00 0.00 C ATOM 649 C ASP A 42 -1.691 -12.186 -2.404 1.00 0.00 C ATOM 650 O ASP A 42 -2.831 -12.409 -2.812 1.00 0.00 O ATOM 651 CB ASP A 42 0.024 -14.006 -2.349 1.00 0.00 C ATOM 652 CG ASP A 42 -0.820 -15.237 -2.615 1.00 0.00 C ATOM 653 OD1 ASP A 42 -2.054 -15.161 -2.436 1.00 0.00 O ATOM 654 OD2 ASP A 42 -0.248 -16.276 -3.004 1.00 0.00 O ATOM 0 H ASP A 42 1.202 -11.728 -2.421 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.776 -13.079 -4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.057 -14.209 -2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.023 -13.792 -1.280 1.00 0.00 H new ATOM 659 N LYS A 43 -1.440 -11.430 -1.340 1.00 0.00 N ATOM 660 CA LYS A 43 -2.511 -10.805 -0.575 1.00 0.00 C ATOM 661 C LYS A 43 -3.391 -9.943 -1.474 1.00 0.00 C ATOM 662 O LYS A 43 -4.614 -9.925 -1.331 1.00 0.00 O ATOM 663 CB LYS A 43 -1.929 -9.952 0.555 1.00 0.00 C ATOM 664 CG LYS A 43 -1.619 -10.741 1.815 1.00 0.00 C ATOM 665 CD LYS A 43 -1.199 -9.829 2.955 1.00 0.00 C ATOM 666 CE LYS A 43 -0.493 -10.604 4.057 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.458 -11.312 4.943 1.00 0.00 N ATOM 0 H LYS A 43 -0.503 -11.236 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.125 -11.596 -0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.016 -9.472 0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.634 -9.157 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.497 -11.315 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.824 -11.458 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.537 -9.051 2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.077 -9.329 3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.190 -11.328 3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.112 -9.920 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.938 -11.828 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.093 -10.619 5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.018 -11.984 4.380 1.00 0.00 H new ATOM 681 N SER A 44 -2.762 -9.230 -2.403 1.00 0.00 N ATOM 682 CA SER A 44 -3.488 -8.364 -3.325 1.00 0.00 C ATOM 683 C SER A 44 -3.702 -9.058 -4.667 1.00 0.00 C ATOM 684 O SER A 44 -4.809 -9.066 -5.204 1.00 0.00 O ATOM 685 CB SER A 44 -2.728 -7.053 -3.531 1.00 0.00 C ATOM 686 OG SER A 44 -1.653 -7.224 -4.439 1.00 0.00 O ATOM 0 H SER A 44 -1.751 -9.235 -2.537 1.00 0.00 H new ATOM 0 HA SER A 44 -4.463 -8.146 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.409 -6.290 -3.908 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.347 -6.696 -2.574 1.00 0.00 H new ATOM 0 HG SER A 44 -0.876 -6.717 -4.125 1.00 0.00 H new ATOM 692 N GLY A 45 -2.633 -9.639 -5.203 1.00 0.00 N ATOM 693 CA GLY A 45 -2.724 -10.327 -6.477 1.00 0.00 C ATOM 694 C GLY A 45 -1.832 -9.708 -7.535 1.00 0.00 C ATOM 695 O GLY A 45 -1.782 -10.183 -8.671 1.00 0.00 O ATOM 0 H GLY A 45 -1.706 -9.645 -4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.450 -11.373 -6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.758 -10.310 -6.822 1.00 0.00 H new ATOM 699 N LEU A 46 -1.128 -8.645 -7.165 1.00 0.00 N ATOM 700 CA LEU A 46 -0.234 -7.959 -8.091 1.00 0.00 C ATOM 701 C LEU A 46 1.138 -8.626 -8.120 1.00 0.00 C ATOM 702 O LEU A 46 1.579 -9.235 -7.145 1.00 0.00 O ATOM 703 CB LEU A 46 -0.089 -6.488 -7.696 1.00 0.00 C ATOM 704 CG LEU A 46 -1.384 -5.677 -7.644 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.278 -4.567 -6.610 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.708 -5.101 -9.015 1.00 0.00 C ATOM 0 H LEU A 46 -1.159 -8.239 -6.230 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.669 -8.021 -9.089 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.386 -6.441 -6.716 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.589 -6.008 -8.402 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.195 -6.343 -7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.209 -4.001 -6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.094 -5.001 -5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.455 -3.902 -6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.633 -4.527 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.896 -4.450 -9.337 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.828 -5.913 -9.732 1.00 0.00 H new ATOM 718 N PRO A 47 1.829 -8.508 -9.263 1.00 0.00 N ATOM 719 CA PRO A 47 3.162 -9.091 -9.446 1.00 0.00 C ATOM 720 C PRO A 47 4.225 -8.380 -8.615 1.00 0.00 C ATOM 721 O PRO A 47 3.953 -7.355 -7.991 1.00 0.00 O ATOM 722 CB PRO A 47 3.432 -8.897 -10.940 1.00 0.00 C ATOM 723 CG PRO A 47 2.594 -7.728 -11.327 1.00 0.00 C ATOM 724 CD PRO A 47 1.364 -7.796 -10.465 1.00 0.00 C ATOM 0 HA PRO A 47 3.199 -10.132 -9.124 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.488 -8.707 -11.130 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.160 -9.785 -11.510 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.131 -6.793 -11.167 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.332 -7.769 -12.384 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.987 -6.802 -10.223 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.555 -8.331 -10.961 1.00 0.00 H new ATOM 732 N GLN A 48 5.434 -8.932 -8.613 1.00 0.00 N ATOM 733 CA GLN A 48 6.537 -8.349 -7.858 1.00 0.00 C ATOM 734 C GLN A 48 7.103 -7.128 -8.576 1.00 0.00 C ATOM 735 O GLN A 48 7.779 -6.296 -7.970 1.00 0.00 O ATOM 736 CB GLN A 48 7.640 -9.386 -7.643 1.00 0.00 C ATOM 737 CG GLN A 48 7.361 -10.343 -6.495 1.00 0.00 C ATOM 738 CD GLN A 48 8.555 -11.213 -6.156 1.00 0.00 C ATOM 739 OE1 GLN A 48 8.658 -11.613 -4.894 1.00 0.00 O flip ATOM 740 NE2 GLN A 48 9.378 -11.521 -7.019 1.00 0.00 N flip ATOM 0 H GLN A 48 5.674 -9.781 -9.125 1.00 0.00 H new ATOM 0 HA GLN A 48 6.153 -8.032 -6.889 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.771 -9.960 -8.560 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.581 -8.869 -7.454 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.071 -9.772 -5.613 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.515 -10.979 -6.755 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.260 -11.191 -7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.178 -12.106 -6.776 1.00 0.00 H new ATOM 749 N LYS A 49 6.823 -7.027 -9.871 1.00 0.00 N ATOM 750 CA LYS A 49 7.304 -5.908 -10.673 1.00 0.00 C ATOM 751 C LYS A 49 6.414 -4.684 -10.486 1.00 0.00 C ATOM 752 O LYS A 49 6.888 -3.548 -10.517 1.00 0.00 O ATOM 753 CB LYS A 49 7.350 -6.297 -12.152 1.00 0.00 C ATOM 754 CG LYS A 49 5.998 -6.696 -12.719 1.00 0.00 C ATOM 755 CD LYS A 49 6.047 -6.835 -14.231 1.00 0.00 C ATOM 756 CE LYS A 49 6.033 -5.478 -14.917 1.00 0.00 C ATOM 757 NZ LYS A 49 6.114 -5.603 -16.398 1.00 0.00 N ATOM 0 H LYS A 49 6.265 -7.707 -10.388 1.00 0.00 H new ATOM 0 HA LYS A 49 8.311 -5.659 -10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.743 -5.459 -12.727 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.047 -7.125 -12.280 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.681 -7.640 -12.276 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.253 -5.949 -12.445 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.946 -7.380 -14.518 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.195 -7.424 -14.571 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.122 -4.944 -14.647 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.871 -4.881 -14.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.102 -4.656 -16.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.996 -6.089 -16.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.301 -6.151 -16.745 1.00 0.00 H new ATOM 771 N VAL A 50 5.120 -4.922 -10.291 1.00 0.00 N ATOM 772 CA VAL A 50 4.165 -3.838 -10.096 1.00 0.00 C ATOM 773 C VAL A 50 4.323 -3.206 -8.718 1.00 0.00 C ATOM 774 O VAL A 50 4.356 -1.982 -8.585 1.00 0.00 O ATOM 775 CB VAL A 50 2.715 -4.332 -10.259 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.738 -3.326 -9.669 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.403 -4.595 -11.724 1.00 0.00 C ATOM 0 H VAL A 50 4.710 -5.856 -10.264 1.00 0.00 H new ATOM 0 HA VAL A 50 4.375 -3.090 -10.861 1.00 0.00 H new ATOM 0 HB VAL A 50 2.606 -5.270 -9.714 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.719 -3.692 -9.794 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.949 -3.193 -8.608 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.845 -2.370 -10.182 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.375 -4.943 -11.820 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.529 -3.674 -12.294 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.081 -5.356 -12.110 1.00 0.00 H new ATOM 787 N ILE A 51 4.422 -4.048 -7.695 1.00 0.00 N ATOM 788 CA ILE A 51 4.579 -3.572 -6.327 1.00 0.00 C ATOM 789 C ILE A 51 5.920 -2.870 -6.139 1.00 0.00 C ATOM 790 O ILE A 51 5.975 -1.710 -5.731 1.00 0.00 O ATOM 791 CB ILE A 51 4.470 -4.726 -5.313 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.091 -5.382 -5.400 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.733 -4.219 -3.903 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.047 -6.777 -4.817 1.00 0.00 C ATOM 0 H ILE A 51 4.396 -5.063 -7.788 1.00 0.00 H new ATOM 0 HA ILE A 51 3.772 -2.862 -6.146 1.00 0.00 H new ATOM 0 HB ILE A 51 5.224 -5.475 -5.555 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.367 -4.756 -4.879 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.783 -5.424 -6.445 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.652 -5.046 -3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.735 -3.794 -3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.000 -3.453 -3.649 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.039 -7.180 -4.913 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.747 -7.418 -5.354 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.324 -6.740 -3.763 1.00 0.00 H new ATOM 806 N LYS A 52 7.001 -3.581 -6.442 1.00 0.00 N ATOM 807 CA LYS A 52 8.344 -3.028 -6.311 1.00 0.00 C ATOM 808 C LYS A 52 8.429 -1.648 -6.956 1.00 0.00 C ATOM 809 O LYS A 52 8.947 -0.704 -6.360 1.00 0.00 O ATOM 810 CB LYS A 52 9.369 -3.966 -6.950 1.00 0.00 C ATOM 811 CG LYS A 52 9.784 -5.118 -6.051 1.00 0.00 C ATOM 812 CD LYS A 52 10.751 -6.055 -6.756 1.00 0.00 C ATOM 813 CE LYS A 52 12.170 -5.507 -6.740 1.00 0.00 C ATOM 814 NZ LYS A 52 12.409 -4.555 -7.859 1.00 0.00 N ATOM 0 H LYS A 52 6.973 -4.543 -6.780 1.00 0.00 H new ATOM 0 HA LYS A 52 8.567 -2.927 -5.249 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.954 -4.369 -7.874 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.254 -3.392 -7.222 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.250 -4.726 -5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.900 -5.674 -5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.731 -7.031 -6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.429 -6.204 -7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.355 -5.005 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.879 -6.332 -6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.254 -4.848 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.585 -4.551 -8.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.555 -3.599 -7.476 1.00 0.00 H new ATOM 828 N HIS A 53 7.916 -1.539 -8.178 1.00 0.00 N ATOM 829 CA HIS A 53 7.932 -0.273 -8.903 1.00 0.00 C ATOM 830 C HIS A 53 7.146 0.795 -8.149 1.00 0.00 C ATOM 831 O HIS A 53 7.680 1.853 -7.817 1.00 0.00 O ATOM 832 CB HIS A 53 7.350 -0.457 -10.305 1.00 0.00 C ATOM 833 CG HIS A 53 8.374 -0.825 -11.335 1.00 0.00 C ATOM 834 ND1 HIS A 53 9.058 -1.976 -11.531 1.00 0.00 N flip ATOM 835 CD2 HIS A 53 8.800 0.045 -12.317 1.00 0.00 C flip ATOM 836 CE1 HIS A 53 9.876 -1.783 -12.617 1.00 0.00 C flip ATOM 837 NE2 HIS A 53 9.701 -0.556 -13.073 1.00 0.00 N flip ATOM 0 H HIS A 53 7.485 -2.311 -8.686 1.00 0.00 H new ATOM 0 HA HIS A 53 8.968 0.056 -8.988 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.584 -1.232 -10.273 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.857 0.466 -10.609 1.00 0.00 H new ATOM 0 HD1 HIS A 53 8.980 -2.828 -10.976 1.00 0.00 H new ATOM 0 HD2 HIS A 53 8.451 1.059 -12.447 1.00 0.00 H new ATOM 0 HE1 HIS A 53 10.553 -2.516 -13.031 1.00 0.00 H new ATOM 846 N TRP A 54 5.876 0.512 -7.885 1.00 0.00 N ATOM 847 CA TRP A 54 5.016 1.449 -7.171 1.00 0.00 C ATOM 848 C TRP A 54 5.755 2.077 -5.994 1.00 0.00 C ATOM 849 O TRP A 54 5.662 3.282 -5.762 1.00 0.00 O ATOM 850 CB TRP A 54 3.754 0.741 -6.678 1.00 0.00 C ATOM 851 CG TRP A 54 2.922 1.582 -5.757 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.842 2.347 -6.096 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.104 1.745 -4.346 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.342 2.975 -4.981 1.00 0.00 N ATOM 855 CE2 TRP A 54 2.098 2.621 -3.895 1.00 0.00 C ATOM 856 CE3 TRP A 54 4.017 1.234 -3.420 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.983 2.997 -2.559 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.902 1.608 -2.095 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.890 2.482 -1.674 1.00 0.00 C ATOM 0 H TRP A 54 5.418 -0.359 -8.155 1.00 0.00 H new ATOM 0 HA TRP A 54 4.732 2.242 -7.862 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.150 0.450 -7.537 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.039 -0.177 -6.163 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.440 2.444 -7.094 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.538 3.603 -4.965 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.799 0.559 -3.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.205 3.672 -2.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.604 1.220 -1.371 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.825 2.754 -0.631 1.00 0.00 H new ATOM 870 N PHE A 55 6.488 1.252 -5.253 1.00 0.00 N ATOM 871 CA PHE A 55 7.242 1.728 -4.099 1.00 0.00 C ATOM 872 C PHE A 55 8.289 2.755 -4.519 1.00 0.00 C ATOM 873 O PHE A 55 8.456 3.788 -3.870 1.00 0.00 O ATOM 874 CB PHE A 55 7.919 0.554 -3.387 1.00 0.00 C ATOM 875 CG PHE A 55 7.064 -0.077 -2.326 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.913 0.528 -1.089 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.412 -1.276 -2.566 1.00 0.00 C ATOM 878 CE1 PHE A 55 6.126 -0.050 -0.110 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.624 -1.858 -1.591 1.00 0.00 C ATOM 880 CZ PHE A 55 5.482 -1.246 -0.362 1.00 0.00 C ATOM 0 H PHE A 55 6.576 0.251 -5.431 1.00 0.00 H new ATOM 0 HA PHE A 55 6.544 2.207 -3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.186 -0.203 -4.125 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.848 0.901 -2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.416 1.462 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.521 -1.761 -3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.015 0.433 0.850 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.119 -2.792 -1.791 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.868 -1.701 0.401 1.00 0.00 H new ATOM 890 N ARG A 56 8.993 2.463 -5.608 1.00 0.00 N ATOM 891 CA ARG A 56 10.025 3.359 -6.114 1.00 0.00 C ATOM 892 C ARG A 56 9.412 4.660 -6.626 1.00 0.00 C ATOM 893 O ARG A 56 9.758 5.745 -6.161 1.00 0.00 O ATOM 894 CB ARG A 56 10.816 2.681 -7.234 1.00 0.00 C ATOM 895 CG ARG A 56 11.680 3.639 -8.037 1.00 0.00 C ATOM 896 CD ARG A 56 12.715 4.324 -7.158 1.00 0.00 C ATOM 897 NE ARG A 56 13.967 3.573 -7.100 1.00 0.00 N ATOM 898 CZ ARG A 56 14.195 2.592 -6.234 1.00 0.00 C ATOM 899 NH1 ARG A 56 13.262 2.244 -5.359 1.00 0.00 N ATOM 900 NH2 ARG A 56 15.360 1.955 -6.243 1.00 0.00 N ATOM 0 H ARG A 56 8.867 1.612 -6.157 1.00 0.00 H new ATOM 0 HA ARG A 56 10.701 3.594 -5.292 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.451 1.908 -6.802 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.120 2.182 -7.908 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.183 3.095 -8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.049 4.390 -8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.910 5.326 -7.541 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.315 4.441 -6.151 1.00 0.00 H new ATOM 0 HE ARG A 56 14.706 3.815 -7.760 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.365 2.730 -5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.441 1.490 -4.696 1.00 0.00 H new ATOM 0 HH21 ARG A 56 16.080 2.219 -6.915 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.535 1.202 -5.578 1.00 0.00 H new ATOM 914 N ASN A 57 8.501 4.542 -7.586 1.00 0.00 N ATOM 915 CA ASN A 57 7.841 5.708 -8.161 1.00 0.00 C ATOM 916 C ASN A 57 7.214 6.571 -7.070 1.00 0.00 C ATOM 917 O ASN A 57 7.384 7.791 -7.054 1.00 0.00 O ATOM 918 CB ASN A 57 6.768 5.271 -9.161 1.00 0.00 C ATOM 919 CG ASN A 57 6.525 6.310 -10.238 1.00 0.00 C ATOM 920 OD1 ASN A 57 7.466 6.842 -10.827 1.00 0.00 O ATOM 921 ND2 ASN A 57 5.257 6.604 -10.502 1.00 0.00 N ATOM 0 H ASN A 57 8.203 3.651 -7.982 1.00 0.00 H new ATOM 0 HA ASN A 57 8.593 6.301 -8.681 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.070 4.333 -9.627 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.836 5.078 -8.629 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.032 7.295 -11.218 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.508 6.139 -9.989 1.00 0.00 H new ATOM 928 N THR A 58 6.488 5.931 -6.160 1.00 0.00 N ATOM 929 CA THR A 58 5.836 6.639 -5.066 1.00 0.00 C ATOM 930 C THR A 58 6.860 7.226 -4.102 1.00 0.00 C ATOM 931 O THR A 58 6.832 8.420 -3.801 1.00 0.00 O ATOM 932 CB THR A 58 4.885 5.712 -4.285 1.00 0.00 C ATOM 933 OG1 THR A 58 3.888 5.179 -5.164 1.00 0.00 O ATOM 934 CG2 THR A 58 4.213 6.463 -3.145 1.00 0.00 C ATOM 0 H THR A 58 6.336 4.922 -6.159 1.00 0.00 H new ATOM 0 HA THR A 58 5.258 7.448 -5.513 1.00 0.00 H new ATOM 0 HB THR A 58 5.473 4.896 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.238 4.379 -5.608 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.546 5.788 -2.608 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.973 6.843 -2.462 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.638 7.297 -3.548 1.00 0.00 H new ATOM 942 N LEU A 59 7.765 6.380 -3.620 1.00 0.00 N ATOM 943 CA LEU A 59 8.801 6.816 -2.690 1.00 0.00 C ATOM 944 C LEU A 59 9.627 7.950 -3.287 1.00 0.00 C ATOM 945 O LEU A 59 9.612 9.074 -2.785 1.00 0.00 O ATOM 946 CB LEU A 59 9.712 5.643 -2.325 1.00 0.00 C ATOM 947 CG LEU A 59 10.948 5.987 -1.494 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.584 6.115 -0.023 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.031 4.935 -1.687 1.00 0.00 C ATOM 0 H LEU A 59 7.802 5.389 -3.858 1.00 0.00 H new ATOM 0 HA LEU A 59 8.313 7.184 -1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.123 4.908 -1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.041 5.164 -3.247 1.00 0.00 H new ATOM 0 HG LEU A 59 11.336 6.946 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.477 6.360 0.553 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.844 6.905 0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.171 5.171 0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.903 5.197 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.653 3.962 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.313 4.892 -2.739 1.00 0.00 H new