USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 456 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 30 ASN :FLIP amide:sc= 0.588 F(o=-6.2!,f=1.8) USER MOD Set 1.2: A 32 THR OG1 : rot 39:sc= 1.2 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 168:sc= 0.933 (180deg=0) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0.89 USER MOD Single : A 17 ASN : amide:sc= -0.295 K(o=-0.3,f=-1.6) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -139:sc= 1.2 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -160:sc= -0.0523 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl -116:sc= -0.198 (180deg=-4.12!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 171:sc= -5.55! (180deg=-6.06!) USER MOD Single : A 61 ASN : amide:sc= -0.04 X(o=-0.04,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 THR OG1 : rot 102:sc= 0.246 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N ASN A 17 -8.302 -9.137 5.677 1.00 0.00 N ATOM 204 CA ASN A 17 -7.583 -7.908 5.362 1.00 0.00 C ATOM 205 C ASN A 17 -7.711 -7.568 3.880 1.00 0.00 C ATOM 206 O ASN A 17 -8.232 -8.359 3.094 1.00 0.00 O ATOM 207 CB ASN A 17 -6.107 -8.045 5.739 1.00 0.00 C ATOM 208 CG ASN A 17 -5.534 -9.396 5.354 1.00 0.00 C ATOM 209 OD1 ASN A 17 -5.696 -9.850 4.221 1.00 0.00 O ATOM 210 ND2 ASN A 17 -4.861 -10.044 6.297 1.00 0.00 N ATOM 0 HA ASN A 17 -8.026 -7.099 5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.535 -7.258 5.248 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.994 -7.898 6.813 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.453 -10.957 6.096 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.752 -9.629 7.222 1.00 0.00 H new ATOM 217 N ARG A 18 -7.232 -6.386 3.507 1.00 0.00 N ATOM 218 CA ARG A 18 -7.294 -5.940 2.120 1.00 0.00 C ATOM 219 C ARG A 18 -5.900 -5.897 1.500 1.00 0.00 C ATOM 220 O ARG A 18 -4.893 -5.937 2.207 1.00 0.00 O ATOM 221 CB ARG A 18 -7.945 -4.558 2.034 1.00 0.00 C ATOM 222 CG ARG A 18 -9.463 -4.603 1.968 1.00 0.00 C ATOM 223 CD ARG A 18 -10.025 -3.396 1.233 1.00 0.00 C ATOM 224 NE ARG A 18 -11.416 -3.135 1.593 1.00 0.00 N ATOM 225 CZ ARG A 18 -11.784 -2.563 2.734 1.00 0.00 C ATOM 226 NH1 ARG A 18 -10.870 -2.194 3.620 1.00 0.00 N ATOM 227 NH2 ARG A 18 -13.070 -2.358 2.989 1.00 0.00 N ATOM 0 H ARG A 18 -6.797 -5.720 4.145 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.900 -6.654 1.562 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.645 -3.970 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.567 -4.042 1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.779 -5.517 1.465 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.871 -4.638 2.978 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.420 -2.518 1.462 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.954 -3.561 0.158 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.144 -3.407 0.933 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.881 -2.349 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.156 -1.755 4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.776 -2.640 2.309 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.352 -1.919 3.865 1.00 0.00 H new ATOM 241 N LYS A 19 -5.849 -5.815 0.175 1.00 0.00 N ATOM 242 CA LYS A 19 -4.580 -5.765 -0.541 1.00 0.00 C ATOM 243 C LYS A 19 -4.555 -4.598 -1.522 1.00 0.00 C ATOM 244 O LYS A 19 -5.528 -4.351 -2.233 1.00 0.00 O ATOM 245 CB LYS A 19 -4.341 -7.079 -1.288 1.00 0.00 C ATOM 246 CG LYS A 19 -4.127 -8.270 -0.371 1.00 0.00 C ATOM 247 CD LYS A 19 -2.657 -8.456 -0.032 1.00 0.00 C ATOM 248 CE LYS A 19 -2.400 -9.811 0.609 1.00 0.00 C ATOM 249 NZ LYS A 19 -3.037 -9.920 1.951 1.00 0.00 N ATOM 0 H LYS A 19 -6.673 -5.782 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.784 -5.619 0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.194 -7.279 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.470 -6.967 -1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.698 -8.131 0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.508 -9.172 -0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.059 -8.362 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.336 -7.665 0.646 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.784 -10.598 -0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.326 -9.970 0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.016 -10.911 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.517 -9.329 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.024 -9.596 1.894 1.00 0.00 H new ATOM 263 N ALA A 20 -3.434 -3.884 -1.557 1.00 0.00 N ATOM 264 CA ALA A 20 -3.281 -2.746 -2.454 1.00 0.00 C ATOM 265 C ALA A 20 -1.859 -2.664 -3.000 1.00 0.00 C ATOM 266 O ALA A 20 -0.897 -2.982 -2.302 1.00 0.00 O ATOM 267 CB ALA A 20 -3.647 -1.455 -1.736 1.00 0.00 C ATOM 0 H ALA A 20 -2.619 -4.074 -0.974 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.959 -2.886 -3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.528 -0.613 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.683 -1.506 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.993 -1.320 -0.875 1.00 0.00 H new ATOM 273 N ARG A 21 -1.735 -2.238 -4.253 1.00 0.00 N ATOM 274 CA ARG A 21 -0.431 -2.117 -4.893 1.00 0.00 C ATOM 275 C ARG A 21 0.143 -0.717 -4.699 1.00 0.00 C ATOM 276 O ARG A 21 -0.560 0.281 -4.858 1.00 0.00 O ATOM 277 CB ARG A 21 -0.541 -2.432 -6.386 1.00 0.00 C ATOM 278 CG ARG A 21 0.651 -1.953 -7.199 1.00 0.00 C ATOM 279 CD ARG A 21 0.361 -1.998 -8.691 1.00 0.00 C ATOM 280 NE ARG A 21 -0.086 -3.320 -9.123 1.00 0.00 N ATOM 281 CZ ARG A 21 -0.017 -3.745 -10.379 1.00 0.00 C ATOM 282 NH1 ARG A 21 0.480 -2.957 -11.323 1.00 0.00 N ATOM 283 NH2 ARG A 21 -0.444 -4.961 -10.694 1.00 0.00 N ATOM 0 H ARG A 21 -2.522 -1.971 -4.845 1.00 0.00 H new ATOM 0 HA ARG A 21 0.243 -2.835 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.648 -3.509 -6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.447 -1.972 -6.780 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.906 -0.934 -6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.518 -2.575 -6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.403 -1.260 -8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.259 -1.721 -9.243 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.472 -3.951 -8.421 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.810 -2.022 -11.085 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.532 -3.286 -12.287 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.826 -5.571 -9.971 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.390 -5.286 -11.659 1.00 0.00 H new ATOM 297 N VAL A 22 1.424 -0.651 -4.352 1.00 0.00 N ATOM 298 CA VAL A 22 2.093 0.627 -4.136 1.00 0.00 C ATOM 299 C VAL A 22 2.432 1.300 -5.461 1.00 0.00 C ATOM 300 O VAL A 22 2.881 0.649 -6.404 1.00 0.00 O ATOM 301 CB VAL A 22 3.385 0.452 -3.316 1.00 0.00 C ATOM 302 CG1 VAL A 22 4.189 1.743 -3.304 1.00 0.00 C ATOM 303 CG2 VAL A 22 3.060 0.004 -1.899 1.00 0.00 C ATOM 0 H VAL A 22 2.020 -1.467 -4.214 1.00 0.00 H new ATOM 0 HA VAL A 22 1.400 1.257 -3.578 1.00 0.00 H new ATOM 0 HB VAL A 22 3.992 -0.321 -3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.098 1.600 -2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.453 2.017 -4.325 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.593 2.539 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.984 -0.115 -1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.433 0.753 -1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.530 -0.948 -1.931 1.00 0.00 H new ATOM 313 N LEU A 23 2.215 2.609 -5.525 1.00 0.00 N ATOM 314 CA LEU A 23 2.498 3.374 -6.735 1.00 0.00 C ATOM 315 C LEU A 23 3.860 4.055 -6.642 1.00 0.00 C ATOM 316 O LEU A 23 4.539 4.247 -7.651 1.00 0.00 O ATOM 317 CB LEU A 23 1.406 4.420 -6.968 1.00 0.00 C ATOM 318 CG LEU A 23 -0.027 3.968 -6.688 1.00 0.00 C ATOM 319 CD1 LEU A 23 -0.991 5.136 -6.825 1.00 0.00 C ATOM 320 CD2 LEU A 23 -0.422 2.835 -7.624 1.00 0.00 C ATOM 0 H LEU A 23 1.844 3.163 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 23 2.515 2.682 -7.577 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.621 5.286 -6.342 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.465 4.753 -8.004 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.078 3.600 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.006 4.795 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.721 5.916 -6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.938 5.535 -7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.445 2.526 -7.410 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.354 3.176 -8.657 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.250 1.990 -7.476 1.00 0.00 H new ATOM 332 N TYR A 24 4.253 4.416 -5.426 1.00 0.00 N ATOM 333 CA TYR A 24 5.534 5.076 -5.202 1.00 0.00 C ATOM 334 C TYR A 24 6.132 4.662 -3.861 1.00 0.00 C ATOM 335 O TYR A 24 5.409 4.411 -2.897 1.00 0.00 O ATOM 336 CB TYR A 24 5.364 6.595 -5.250 1.00 0.00 C ATOM 337 CG TYR A 24 4.397 7.062 -6.314 1.00 0.00 C ATOM 338 CD1 TYR A 24 3.035 7.150 -6.054 1.00 0.00 C ATOM 339 CD2 TYR A 24 4.845 7.418 -7.581 1.00 0.00 C ATOM 340 CE1 TYR A 24 2.148 7.575 -7.023 1.00 0.00 C ATOM 341 CE2 TYR A 24 3.966 7.846 -8.556 1.00 0.00 C ATOM 342 CZ TYR A 24 2.618 7.923 -8.272 1.00 0.00 C ATOM 343 OH TYR A 24 1.738 8.349 -9.240 1.00 0.00 O ATOM 0 H TYR A 24 3.704 4.263 -4.580 1.00 0.00 H new ATOM 0 HA TYR A 24 6.216 4.768 -5.994 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.018 6.944 -4.277 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.336 7.056 -5.427 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.663 6.881 -5.076 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.899 7.359 -7.807 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.092 7.635 -6.804 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.331 8.119 -9.535 1.00 0.00 H new ATOM 0 HH TYR A 24 2.231 8.556 -10.062 1.00 0.00 H new ATOM 353 N ASP A 25 7.458 4.595 -3.808 1.00 0.00 N ATOM 354 CA ASP A 25 8.156 4.213 -2.585 1.00 0.00 C ATOM 355 C ASP A 25 8.021 5.299 -1.522 1.00 0.00 C ATOM 356 O ASP A 25 8.470 6.429 -1.713 1.00 0.00 O ATOM 357 CB ASP A 25 9.634 3.949 -2.877 1.00 0.00 C ATOM 358 CG ASP A 25 10.261 5.041 -3.723 1.00 0.00 C ATOM 359 OD1 ASP A 25 9.890 5.159 -4.909 1.00 0.00 O ATOM 360 OD2 ASP A 25 11.123 5.776 -3.198 1.00 0.00 O ATOM 0 H ASP A 25 8.071 4.800 -4.597 1.00 0.00 H new ATOM 0 HA ASP A 25 7.700 3.299 -2.206 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.178 3.865 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.735 2.993 -3.390 1.00 0.00 H new ATOM 365 N TYR A 26 7.399 4.948 -0.401 1.00 0.00 N ATOM 366 CA TYR A 26 7.202 5.893 0.691 1.00 0.00 C ATOM 367 C TYR A 26 8.173 5.614 1.835 1.00 0.00 C ATOM 368 O TYR A 26 8.605 4.478 2.034 1.00 0.00 O ATOM 369 CB TYR A 26 5.762 5.822 1.201 1.00 0.00 C ATOM 370 CG TYR A 26 5.476 6.771 2.343 1.00 0.00 C ATOM 371 CD1 TYR A 26 5.520 8.147 2.157 1.00 0.00 C ATOM 372 CD2 TYR A 26 5.161 6.291 3.609 1.00 0.00 C ATOM 373 CE1 TYR A 26 5.260 9.017 3.198 1.00 0.00 C ATOM 374 CE2 TYR A 26 4.899 7.154 4.655 1.00 0.00 C ATOM 375 CZ TYR A 26 4.950 8.516 4.445 1.00 0.00 C ATOM 376 OH TYR A 26 4.690 9.380 5.484 1.00 0.00 O ATOM 0 H TYR A 26 7.023 4.016 -0.226 1.00 0.00 H new ATOM 0 HA TYR A 26 7.396 6.895 0.310 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.083 6.043 0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.550 4.803 1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.762 8.543 1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.120 5.225 3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.299 10.084 3.036 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.655 6.764 5.632 1.00 0.00 H new ATOM 0 HH TYR A 26 5.105 9.040 6.304 1.00 0.00 H new ATOM 386 N ASP A 27 8.510 6.658 2.584 1.00 0.00 N ATOM 387 CA ASP A 27 9.428 6.527 3.709 1.00 0.00 C ATOM 388 C ASP A 27 8.783 7.028 4.998 1.00 0.00 C ATOM 389 O ASP A 27 8.676 8.233 5.221 1.00 0.00 O ATOM 390 CB ASP A 27 10.718 7.301 3.435 1.00 0.00 C ATOM 391 CG ASP A 27 11.769 6.451 2.748 1.00 0.00 C ATOM 392 OD1 ASP A 27 11.450 5.843 1.705 1.00 0.00 O ATOM 393 OD2 ASP A 27 12.910 6.394 3.253 1.00 0.00 O ATOM 0 H ASP A 27 8.161 7.604 2.432 1.00 0.00 H new ATOM 0 HA ASP A 27 9.667 5.470 3.830 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.493 8.168 2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.118 7.679 4.376 1.00 0.00 H new ATOM 398 N ALA A 28 8.355 6.095 5.841 1.00 0.00 N ATOM 399 CA ALA A 28 7.721 6.442 7.107 1.00 0.00 C ATOM 400 C ALA A 28 8.383 7.663 7.735 1.00 0.00 C ATOM 401 O ALA A 28 9.603 7.814 7.686 1.00 0.00 O ATOM 402 CB ALA A 28 7.773 5.260 8.064 1.00 0.00 C ATOM 0 H ALA A 28 8.436 5.093 5.670 1.00 0.00 H new ATOM 0 HA ALA A 28 6.678 6.689 6.908 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.296 5.533 9.005 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.248 4.412 7.624 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.812 4.987 8.249 1.00 0.00 H new ATOM 408 N ALA A 29 7.569 8.534 8.324 1.00 0.00 N ATOM 409 CA ALA A 29 8.076 9.742 8.963 1.00 0.00 C ATOM 410 C ALA A 29 8.295 9.523 10.457 1.00 0.00 C ATOM 411 O ALA A 29 9.212 10.089 11.049 1.00 0.00 O ATOM 412 CB ALA A 29 7.120 10.902 8.732 1.00 0.00 C ATOM 0 H ALA A 29 6.556 8.425 8.372 1.00 0.00 H new ATOM 0 HA ALA A 29 9.039 9.984 8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.511 11.798 9.215 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.018 11.082 7.662 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.145 10.659 9.154 1.00 0.00 H new ATOM 418 N ASN A 30 7.445 8.697 11.059 1.00 0.00 N ATOM 419 CA ASN A 30 7.545 8.405 12.485 1.00 0.00 C ATOM 420 C ASN A 30 7.182 6.950 12.768 1.00 0.00 C ATOM 421 O ASN A 30 6.946 6.168 11.848 1.00 0.00 O ATOM 422 CB ASN A 30 6.630 9.335 13.283 1.00 0.00 C ATOM 423 CG ASN A 30 5.422 9.784 12.483 1.00 0.00 C ATOM 424 OD1 ASN A 30 4.734 8.830 11.866 1.00 0.00 O flip ATOM 425 ND2 ASN A 30 5.111 10.973 12.422 1.00 0.00 N flip ATOM 0 H ASN A 30 6.680 8.219 10.583 1.00 0.00 H new ATOM 0 HA ASN A 30 8.577 8.571 12.793 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.295 8.824 14.186 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.196 10.210 13.603 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.669 11.672 12.912 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.295 11.260 11.881 1.00 0.00 H new ATOM 432 N SER A 31 7.139 6.595 14.048 1.00 0.00 N ATOM 433 CA SER A 31 6.808 5.234 14.454 1.00 0.00 C ATOM 434 C SER A 31 5.359 4.903 14.111 1.00 0.00 C ATOM 435 O SER A 31 4.925 3.757 14.233 1.00 0.00 O ATOM 436 CB SER A 31 7.042 5.055 15.955 1.00 0.00 C ATOM 437 OG SER A 31 6.087 5.779 16.710 1.00 0.00 O ATOM 0 H SER A 31 7.329 7.231 14.822 1.00 0.00 H new ATOM 0 HA SER A 31 7.458 4.550 13.909 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.986 3.997 16.211 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.046 5.393 16.213 1.00 0.00 H new ATOM 0 HG SER A 31 6.257 5.647 17.666 1.00 0.00 H new ATOM 443 N THR A 32 4.612 5.915 13.680 1.00 0.00 N ATOM 444 CA THR A 32 3.212 5.733 13.320 1.00 0.00 C ATOM 445 C THR A 32 3.045 5.600 11.810 1.00 0.00 C ATOM 446 O THR A 32 1.998 5.940 11.261 1.00 0.00 O ATOM 447 CB THR A 32 2.347 6.906 13.818 1.00 0.00 C ATOM 448 OG1 THR A 32 2.989 8.151 13.518 1.00 0.00 O ATOM 449 CG2 THR A 32 2.106 6.803 15.317 1.00 0.00 C ATOM 0 H THR A 32 4.954 6.870 13.572 1.00 0.00 H new ATOM 0 HA THR A 32 2.879 4.814 13.803 1.00 0.00 H new ATOM 0 HB THR A 32 1.385 6.861 13.307 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.406 8.099 12.633 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.493 7.642 15.645 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.591 5.868 15.539 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.061 6.824 15.841 1.00 0.00 H new ATOM 457 N GLU A 33 4.083 5.101 11.147 1.00 0.00 N ATOM 458 CA GLU A 33 4.050 4.922 9.700 1.00 0.00 C ATOM 459 C GLU A 33 5.037 3.844 9.262 1.00 0.00 C ATOM 460 O GLU A 33 6.010 3.556 9.960 1.00 0.00 O ATOM 461 CB GLU A 33 4.371 6.241 8.994 1.00 0.00 C ATOM 462 CG GLU A 33 3.357 7.340 9.266 1.00 0.00 C ATOM 463 CD GLU A 33 3.624 8.593 8.454 1.00 0.00 C ATOM 464 OE1 GLU A 33 4.786 8.800 8.048 1.00 0.00 O ATOM 465 OE2 GLU A 33 2.670 9.367 8.227 1.00 0.00 O ATOM 0 H GLU A 33 4.957 4.814 11.588 1.00 0.00 H new ATOM 0 HA GLU A 33 3.045 4.604 9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.357 6.582 9.310 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.424 6.065 7.920 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.357 6.971 9.039 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.372 7.589 10.327 1.00 0.00 H new ATOM 472 N LEU A 34 4.780 3.252 8.101 1.00 0.00 N ATOM 473 CA LEU A 34 5.645 2.205 7.568 1.00 0.00 C ATOM 474 C LEU A 34 6.178 2.587 6.191 1.00 0.00 C ATOM 475 O LEU A 34 5.549 3.353 5.462 1.00 0.00 O ATOM 476 CB LEU A 34 4.883 0.881 7.483 1.00 0.00 C ATOM 477 CG LEU A 34 4.970 -0.024 8.712 1.00 0.00 C ATOM 478 CD1 LEU A 34 4.116 -1.268 8.520 1.00 0.00 C ATOM 479 CD2 LEU A 34 6.417 -0.406 8.992 1.00 0.00 C ATOM 0 H LEU A 34 3.980 3.479 7.511 1.00 0.00 H new ATOM 0 HA LEU A 34 6.491 2.088 8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.833 1.101 7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.254 0.326 6.621 1.00 0.00 H new ATOM 0 HG LEU A 34 4.587 0.525 9.572 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.190 -1.900 9.405 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.077 -0.976 8.369 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.468 -1.820 7.649 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.460 -1.050 9.870 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.826 -0.937 8.132 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.002 0.495 9.174 1.00 0.00 H new ATOM 491 N SER A 35 7.342 2.047 5.842 1.00 0.00 N ATOM 492 CA SER A 35 7.961 2.333 4.553 1.00 0.00 C ATOM 493 C SER A 35 7.302 1.522 3.442 1.00 0.00 C ATOM 494 O SER A 35 6.937 0.361 3.636 1.00 0.00 O ATOM 495 CB SER A 35 9.459 2.026 4.604 1.00 0.00 C ATOM 496 OG SER A 35 9.701 0.639 4.444 1.00 0.00 O ATOM 0 H SER A 35 7.875 1.409 6.434 1.00 0.00 H new ATOM 0 HA SER A 35 7.821 3.392 4.338 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.974 2.581 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.870 2.363 5.556 1.00 0.00 H new ATOM 0 HG SER A 35 10.593 0.421 4.787 1.00 0.00 H new ATOM 502 N LEU A 36 7.151 2.141 2.276 1.00 0.00 N ATOM 503 CA LEU A 36 6.536 1.478 1.132 1.00 0.00 C ATOM 504 C LEU A 36 7.483 1.464 -0.064 1.00 0.00 C ATOM 505 O LEU A 36 8.350 2.330 -0.193 1.00 0.00 O ATOM 506 CB LEU A 36 5.229 2.177 0.754 1.00 0.00 C ATOM 507 CG LEU A 36 4.274 2.483 1.908 1.00 0.00 C ATOM 508 CD1 LEU A 36 2.919 2.924 1.376 1.00 0.00 C ATOM 509 CD2 LEU A 36 4.124 1.269 2.813 1.00 0.00 C ATOM 0 H LEU A 36 7.446 3.101 2.098 1.00 0.00 H new ATOM 0 HA LEU A 36 6.321 0.447 1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.473 3.114 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.704 1.555 0.029 1.00 0.00 H new ATOM 0 HG LEU A 36 4.694 3.299 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.252 3.138 2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.041 3.822 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.492 2.129 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.441 1.505 3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.727 0.433 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.097 0.998 3.222 1.00 0.00 H new ATOM 521 N LEU A 37 7.311 0.479 -0.938 1.00 0.00 N ATOM 522 CA LEU A 37 8.148 0.354 -2.125 1.00 0.00 C ATOM 523 C LEU A 37 7.304 0.399 -3.395 1.00 0.00 C ATOM 524 O LEU A 37 6.141 -0.003 -3.393 1.00 0.00 O ATOM 525 CB LEU A 37 8.946 -0.951 -2.076 1.00 0.00 C ATOM 526 CG LEU A 37 10.192 -0.942 -1.190 1.00 0.00 C ATOM 527 CD1 LEU A 37 10.751 -2.349 -1.042 1.00 0.00 C ATOM 528 CD2 LEU A 37 11.246 -0.005 -1.761 1.00 0.00 C ATOM 0 H LEU A 37 6.599 -0.245 -0.847 1.00 0.00 H new ATOM 0 HA LEU A 37 8.840 1.196 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.284 -1.745 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.248 -1.207 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 37 9.909 -0.579 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.637 -2.324 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.999 -2.994 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 37 11.018 -2.740 -2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.126 -0.011 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.525 -0.338 -2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.843 1.006 -1.815 1.00 0.00 H new ATOM 540 N ALA A 38 7.898 0.889 -4.478 1.00 0.00 N ATOM 541 CA ALA A 38 7.202 0.983 -5.755 1.00 0.00 C ATOM 542 C ALA A 38 7.008 -0.396 -6.376 1.00 0.00 C ATOM 543 O ALA A 38 7.956 -1.170 -6.503 1.00 0.00 O ATOM 544 CB ALA A 38 7.967 1.890 -6.707 1.00 0.00 C ATOM 0 H ALA A 38 8.860 1.227 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 38 6.217 1.413 -5.574 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.436 1.951 -7.657 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.050 2.886 -6.273 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.964 1.483 -6.874 1.00 0.00 H new ATOM 550 N ASP A 39 5.772 -0.697 -6.761 1.00 0.00 N ATOM 551 CA ASP A 39 5.453 -1.983 -7.370 1.00 0.00 C ATOM 552 C ASP A 39 5.427 -3.089 -6.320 1.00 0.00 C ATOM 553 O ASP A 39 5.945 -4.183 -6.545 1.00 0.00 O ATOM 554 CB ASP A 39 6.470 -2.322 -8.461 1.00 0.00 C ATOM 555 CG ASP A 39 6.914 -1.098 -9.239 1.00 0.00 C ATOM 556 OD1 ASP A 39 6.150 -0.112 -9.278 1.00 0.00 O ATOM 557 OD2 ASP A 39 8.025 -1.128 -9.809 1.00 0.00 O ATOM 0 H ASP A 39 4.975 -0.068 -6.662 1.00 0.00 H new ATOM 0 HA ASP A 39 4.462 -1.909 -7.819 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.340 -2.796 -8.008 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.034 -3.047 -9.148 1.00 0.00 H new ATOM 562 N GLU A 40 4.821 -2.796 -5.174 1.00 0.00 N ATOM 563 CA GLU A 40 4.730 -3.766 -4.089 1.00 0.00 C ATOM 564 C GLU A 40 3.325 -3.785 -3.492 1.00 0.00 C ATOM 565 O GLU A 40 2.734 -2.736 -3.236 1.00 0.00 O ATOM 566 CB GLU A 40 5.754 -3.444 -2.999 1.00 0.00 C ATOM 567 CG GLU A 40 5.210 -2.552 -1.897 1.00 0.00 C ATOM 568 CD GLU A 40 6.154 -2.443 -0.715 1.00 0.00 C ATOM 569 OE1 GLU A 40 7.115 -3.238 -0.647 1.00 0.00 O ATOM 570 OE2 GLU A 40 5.931 -1.562 0.142 1.00 0.00 O ATOM 0 H GLU A 40 4.386 -1.896 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 40 4.945 -4.752 -4.500 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.108 -4.376 -2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.617 -2.959 -3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.022 -1.557 -2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.252 -2.945 -1.557 1.00 0.00 H new ATOM 577 N VAL A 41 2.797 -4.985 -3.274 1.00 0.00 N ATOM 578 CA VAL A 41 1.463 -5.141 -2.708 1.00 0.00 C ATOM 579 C VAL A 41 1.528 -5.718 -1.298 1.00 0.00 C ATOM 580 O VAL A 41 1.964 -6.853 -1.101 1.00 0.00 O ATOM 581 CB VAL A 41 0.584 -6.054 -3.584 1.00 0.00 C ATOM 582 CG1 VAL A 41 -0.638 -6.523 -2.809 1.00 0.00 C ATOM 583 CG2 VAL A 41 0.173 -5.334 -4.859 1.00 0.00 C ATOM 0 H VAL A 41 3.273 -5.863 -3.481 1.00 0.00 H new ATOM 0 HA VAL A 41 1.017 -4.147 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 41 1.167 -6.932 -3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.247 -7.167 -3.444 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.319 -7.080 -1.928 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.226 -5.659 -2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.447 -5.994 -5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.392 -4.437 -4.604 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.063 -5.054 -5.422 1.00 0.00 H new ATOM 593 N ILE A 42 1.093 -4.930 -0.321 1.00 0.00 N ATOM 594 CA ILE A 42 1.101 -5.363 1.070 1.00 0.00 C ATOM 595 C ILE A 42 -0.317 -5.458 1.625 1.00 0.00 C ATOM 596 O ILE A 42 -1.286 -5.120 0.944 1.00 0.00 O ATOM 597 CB ILE A 42 1.922 -4.405 1.954 1.00 0.00 C ATOM 598 CG1 ILE A 42 1.323 -2.997 1.911 1.00 0.00 C ATOM 599 CG2 ILE A 42 3.374 -4.382 1.503 1.00 0.00 C ATOM 600 CD1 ILE A 42 1.786 -2.109 3.044 1.00 0.00 C ATOM 0 H ILE A 42 0.730 -3.988 -0.467 1.00 0.00 H new ATOM 0 HA ILE A 42 1.564 -6.350 1.090 1.00 0.00 H new ATOM 0 HB ILE A 42 1.887 -4.763 2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.585 -2.528 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.236 -3.072 1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.941 -3.701 2.137 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.795 -5.385 1.580 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.428 -4.044 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.322 -1.127 2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.500 -2.556 3.996 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.870 -2.003 3.004 1.00 0.00 H new ATOM 612 N THR A 43 -0.431 -5.920 2.866 1.00 0.00 N ATOM 613 CA THR A 43 -1.730 -6.060 3.513 1.00 0.00 C ATOM 614 C THR A 43 -2.143 -4.764 4.201 1.00 0.00 C ATOM 615 O THR A 43 -1.456 -4.280 5.101 1.00 0.00 O ATOM 616 CB THR A 43 -1.721 -7.198 4.550 1.00 0.00 C ATOM 617 OG1 THR A 43 -1.509 -8.455 3.897 1.00 0.00 O ATOM 618 CG2 THR A 43 -3.031 -7.237 5.322 1.00 0.00 C ATOM 0 H THR A 43 0.361 -6.204 3.443 1.00 0.00 H new ATOM 0 HA THR A 43 -2.450 -6.298 2.730 1.00 0.00 H new ATOM 0 HB THR A 43 -0.909 -7.013 5.253 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.503 -9.173 4.564 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.001 -8.049 6.049 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.175 -6.290 5.842 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.857 -7.400 4.629 1.00 0.00 H new ATOM 626 N VAL A 44 -3.271 -4.206 3.773 1.00 0.00 N ATOM 627 CA VAL A 44 -3.778 -2.966 4.349 1.00 0.00 C ATOM 628 C VAL A 44 -5.162 -3.167 4.955 1.00 0.00 C ATOM 629 O VAL A 44 -5.950 -3.982 4.474 1.00 0.00 O ATOM 630 CB VAL A 44 -3.849 -1.845 3.296 1.00 0.00 C ATOM 631 CG1 VAL A 44 -2.466 -1.554 2.732 1.00 0.00 C ATOM 632 CG2 VAL A 44 -4.819 -2.218 2.185 1.00 0.00 C ATOM 0 H VAL A 44 -3.851 -4.593 3.029 1.00 0.00 H new ATOM 0 HA VAL A 44 -3.080 -2.673 5.133 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.216 -0.940 3.779 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.536 -0.759 1.989 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.803 -1.240 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.067 -2.454 2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -4.857 -1.414 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.484 -3.136 1.702 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -5.813 -2.371 2.606 1.00 0.00 H new ATOM 642 N PHE A 45 -5.453 -2.419 6.014 1.00 0.00 N ATOM 643 CA PHE A 45 -6.743 -2.515 6.687 1.00 0.00 C ATOM 644 C PHE A 45 -7.045 -1.240 7.470 1.00 0.00 C ATOM 645 O PHE A 45 -6.140 -0.599 8.005 1.00 0.00 O ATOM 646 CB PHE A 45 -6.763 -3.721 7.628 1.00 0.00 C ATOM 647 CG PHE A 45 -5.555 -3.808 8.517 1.00 0.00 C ATOM 648 CD1 PHE A 45 -4.291 -3.973 7.975 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.685 -3.726 9.894 1.00 0.00 C ATOM 650 CE1 PHE A 45 -3.177 -4.053 8.790 1.00 0.00 C ATOM 651 CE2 PHE A 45 -4.575 -3.805 10.714 1.00 0.00 C ATOM 652 CZ PHE A 45 -3.320 -3.970 10.161 1.00 0.00 C ATOM 0 H PHE A 45 -4.813 -1.739 6.425 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.512 -2.644 5.926 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.658 -3.673 8.248 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.835 -4.633 7.035 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.174 -4.040 6.903 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.664 -3.599 10.331 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.197 -4.180 8.355 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.689 -3.738 11.786 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.452 -4.034 10.800 1.00 0.00 H new ATOM 662 N SER A 46 -8.322 -0.878 7.531 1.00 0.00 N ATOM 663 CA SER A 46 -8.743 0.322 8.244 1.00 0.00 C ATOM 664 C SER A 46 -8.987 0.020 9.720 1.00 0.00 C ATOM 665 O SER A 46 -9.550 -1.018 10.068 1.00 0.00 O ATOM 666 CB SER A 46 -10.013 0.896 7.613 1.00 0.00 C ATOM 667 OG SER A 46 -11.082 -0.032 7.682 1.00 0.00 O ATOM 0 H SER A 46 -9.083 -1.399 7.095 1.00 0.00 H new ATOM 0 HA SER A 46 -7.943 1.059 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.293 1.817 8.125 1.00 0.00 H new ATOM 0 HB3 SER A 46 -9.820 1.156 6.572 1.00 0.00 H new ATOM 0 HG SER A 46 -11.882 0.360 7.274 1.00 0.00 H new ATOM 673 N VAL A 47 -8.558 0.935 10.583 1.00 0.00 N ATOM 674 CA VAL A 47 -8.730 0.768 12.022 1.00 0.00 C ATOM 675 C VAL A 47 -9.625 1.859 12.598 1.00 0.00 C ATOM 676 O VAL A 47 -9.524 3.026 12.218 1.00 0.00 O ATOM 677 CB VAL A 47 -7.376 0.790 12.755 1.00 0.00 C ATOM 678 CG1 VAL A 47 -7.544 0.348 14.200 1.00 0.00 C ATOM 679 CG2 VAL A 47 -6.366 -0.089 12.034 1.00 0.00 C ATOM 0 H VAL A 47 -8.089 1.799 10.312 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.201 -0.203 12.174 1.00 0.00 H new ATOM 0 HB VAL A 47 -6.999 1.813 12.755 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -6.577 0.370 14.702 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.232 1.023 14.709 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.944 -0.666 14.226 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.415 -0.062 12.566 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.734 -1.114 12.001 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -6.224 0.278 11.018 1.00 0.00 H new ATOM 689 N VAL A 48 -10.502 1.472 13.519 1.00 0.00 N ATOM 690 CA VAL A 48 -11.416 2.418 14.150 1.00 0.00 C ATOM 691 C VAL A 48 -10.737 3.762 14.387 1.00 0.00 C ATOM 692 O VAL A 48 -9.676 3.834 15.005 1.00 0.00 O ATOM 693 CB VAL A 48 -11.943 1.877 15.493 1.00 0.00 C ATOM 694 CG1 VAL A 48 -12.513 3.008 16.336 1.00 0.00 C ATOM 695 CG2 VAL A 48 -12.987 0.796 15.259 1.00 0.00 C ATOM 0 H VAL A 48 -10.599 0.510 13.845 1.00 0.00 H new ATOM 0 HA VAL A 48 -12.255 2.553 13.467 1.00 0.00 H new ATOM 0 HB VAL A 48 -11.111 1.433 16.039 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.881 2.608 17.281 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -11.733 3.744 16.532 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -13.334 3.484 15.799 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -13.348 0.425 16.218 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -13.821 1.212 14.693 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.541 -0.025 14.697 1.00 0.00 H new ATOM 705 N GLY A 49 -11.359 4.828 13.890 1.00 0.00 N ATOM 706 CA GLY A 49 -10.801 6.157 14.058 1.00 0.00 C ATOM 707 C GLY A 49 -9.804 6.509 12.972 1.00 0.00 C ATOM 708 O GLY A 49 -9.741 7.654 12.526 1.00 0.00 O ATOM 0 H GLY A 49 -12.239 4.794 13.375 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.608 6.889 14.057 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.313 6.222 15.030 1.00 0.00 H new ATOM 712 N MET A 50 -9.022 5.522 12.546 1.00 0.00 N ATOM 713 CA MET A 50 -8.023 5.734 11.505 1.00 0.00 C ATOM 714 C MET A 50 -8.518 6.745 10.475 1.00 0.00 C ATOM 715 O MET A 50 -9.717 6.844 10.215 1.00 0.00 O ATOM 716 CB MET A 50 -7.684 4.411 10.817 1.00 0.00 C ATOM 717 CG MET A 50 -6.694 4.557 9.673 1.00 0.00 C ATOM 718 SD MET A 50 -5.044 5.016 10.237 1.00 0.00 S ATOM 719 CE MET A 50 -4.182 3.455 10.070 1.00 0.00 C ATOM 0 H MET A 50 -9.061 4.568 12.905 1.00 0.00 H new ATOM 0 HA MET A 50 -7.123 6.131 11.975 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.274 3.722 11.555 1.00 0.00 H new ATOM 0 HB3 MET A 50 -8.602 3.963 10.437 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.638 3.617 9.124 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.059 5.312 8.976 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.863 3.108 11.053 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.849 2.717 9.624 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.309 3.588 9.431 1.00 0.00 H new ATOM 729 N ASP A 51 -7.587 7.492 9.892 1.00 0.00 N ATOM 730 CA ASP A 51 -7.928 8.494 8.889 1.00 0.00 C ATOM 731 C ASP A 51 -8.207 7.840 7.540 1.00 0.00 C ATOM 732 O ASP A 51 -7.645 6.793 7.218 1.00 0.00 O ATOM 733 CB ASP A 51 -6.798 9.515 8.752 1.00 0.00 C ATOM 734 CG ASP A 51 -6.003 9.675 10.033 1.00 0.00 C ATOM 735 OD1 ASP A 51 -6.628 9.787 11.108 1.00 0.00 O ATOM 736 OD2 ASP A 51 -4.756 9.688 9.960 1.00 0.00 O ATOM 0 H ASP A 51 -6.590 7.423 10.097 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.832 9.007 9.217 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.129 9.206 7.949 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -7.217 10.480 8.465 1.00 0.00 H new ATOM 741 N SER A 52 -9.078 8.464 6.753 1.00 0.00 N ATOM 742 CA SER A 52 -9.435 7.940 5.440 1.00 0.00 C ATOM 743 C SER A 52 -8.253 8.032 4.479 1.00 0.00 C ATOM 744 O SER A 52 -8.212 7.341 3.461 1.00 0.00 O ATOM 745 CB SER A 52 -10.631 8.705 4.870 1.00 0.00 C ATOM 746 OG SER A 52 -10.720 8.539 3.466 1.00 0.00 O ATOM 0 H SER A 52 -9.550 9.333 7.002 1.00 0.00 H new ATOM 0 HA SER A 52 -9.706 6.891 5.556 1.00 0.00 H new ATOM 0 HB2 SER A 52 -11.549 8.353 5.340 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.537 9.764 5.109 1.00 0.00 H new ATOM 0 HG SER A 52 -11.493 9.036 3.126 1.00 0.00 H new ATOM 752 N ASP A 53 -7.295 8.890 4.811 1.00 0.00 N ATOM 753 CA ASP A 53 -6.111 9.073 3.979 1.00 0.00 C ATOM 754 C ASP A 53 -4.941 8.250 4.510 1.00 0.00 C ATOM 755 O ASP A 53 -3.789 8.485 4.146 1.00 0.00 O ATOM 756 CB ASP A 53 -5.726 10.552 3.921 1.00 0.00 C ATOM 757 CG ASP A 53 -6.898 11.442 3.557 1.00 0.00 C ATOM 758 OD1 ASP A 53 -7.140 11.639 2.348 1.00 0.00 O ATOM 759 OD2 ASP A 53 -7.573 11.940 4.482 1.00 0.00 O ATOM 0 H ASP A 53 -7.315 9.470 5.650 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.347 8.728 2.973 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.327 10.859 4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.929 10.689 3.190 1.00 0.00 H new ATOM 764 N TRP A 54 -5.246 7.286 5.372 1.00 0.00 N ATOM 765 CA TRP A 54 -4.219 6.429 5.954 1.00 0.00 C ATOM 766 C TRP A 54 -4.792 5.065 6.319 1.00 0.00 C ATOM 767 O TRP A 54 -5.849 4.971 6.946 1.00 0.00 O ATOM 768 CB TRP A 54 -3.616 7.091 7.194 1.00 0.00 C ATOM 769 CG TRP A 54 -2.796 8.306 6.879 1.00 0.00 C ATOM 770 CD1 TRP A 54 -3.249 9.588 6.748 1.00 0.00 C ATOM 771 CD2 TRP A 54 -1.383 8.352 6.654 1.00 0.00 C ATOM 772 NE1 TRP A 54 -2.202 10.429 6.455 1.00 0.00 N ATOM 773 CE2 TRP A 54 -1.047 9.695 6.393 1.00 0.00 C ATOM 774 CE3 TRP A 54 -0.369 7.391 6.649 1.00 0.00 C ATOM 775 CZ2 TRP A 54 0.260 10.097 6.129 1.00 0.00 C ATOM 776 CZ3 TRP A 54 0.927 7.791 6.387 1.00 0.00 C ATOM 777 CH2 TRP A 54 1.233 9.134 6.131 1.00 0.00 C ATOM 0 H TRP A 54 -6.195 7.078 5.683 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.435 6.286 5.210 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -4.420 7.370 7.875 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -2.992 6.366 7.717 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.278 9.896 6.858 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -2.273 11.436 6.308 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.594 6.353 6.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.497 11.132 5.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.718 7.056 6.379 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.256 9.415 5.931 1.00 0.00 H new ATOM 788 N LEU A 55 -4.090 4.008 5.925 1.00 0.00 N ATOM 789 CA LEU A 55 -4.530 2.647 6.212 1.00 0.00 C ATOM 790 C LEU A 55 -3.522 1.925 7.101 1.00 0.00 C ATOM 791 O LEU A 55 -2.423 2.424 7.341 1.00 0.00 O ATOM 792 CB LEU A 55 -4.727 1.869 4.910 1.00 0.00 C ATOM 793 CG LEU A 55 -6.116 1.958 4.278 1.00 0.00 C ATOM 794 CD1 LEU A 55 -6.095 1.410 2.860 1.00 0.00 C ATOM 795 CD2 LEU A 55 -7.136 1.210 5.125 1.00 0.00 C ATOM 0 H LEU A 55 -3.214 4.067 5.406 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.480 2.703 6.743 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.996 2.225 4.184 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.503 0.819 5.100 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.407 3.008 4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.093 1.482 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.395 1.988 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.782 0.366 2.878 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -8.119 1.284 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.848 0.161 5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.172 1.648 6.122 1.00 0.00 H new ATOM 807 N MET A 56 -3.904 0.748 7.585 1.00 0.00 N ATOM 808 CA MET A 56 -3.033 -0.043 8.445 1.00 0.00 C ATOM 809 C MET A 56 -2.214 -1.035 7.625 1.00 0.00 C ATOM 810 O MET A 56 -2.716 -2.081 7.217 1.00 0.00 O ATOM 811 CB MET A 56 -3.858 -0.791 9.495 1.00 0.00 C ATOM 812 CG MET A 56 -3.133 -0.978 10.818 1.00 0.00 C ATOM 813 SD MET A 56 -1.392 -1.394 10.602 1.00 0.00 S ATOM 814 CE MET A 56 -0.612 -0.091 11.552 1.00 0.00 C ATOM 0 H MET A 56 -4.811 0.321 7.396 1.00 0.00 H new ATOM 0 HA MET A 56 -2.348 0.638 8.950 1.00 0.00 H new ATOM 0 HB2 MET A 56 -4.785 -0.246 9.672 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.133 -1.769 9.100 1.00 0.00 H new ATOM 0 HG2 MET A 56 -3.214 -0.063 11.405 1.00 0.00 H new ATOM 0 HG3 MET A 56 -3.623 -1.767 11.388 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.454 -0.299 11.649 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.750 0.863 11.043 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.064 -0.043 12.543 1.00 0.00 H new ATOM 824 N GLY A 57 -0.950 -0.698 7.386 1.00 0.00 N ATOM 825 CA GLY A 57 -0.083 -1.569 6.615 1.00 0.00 C ATOM 826 C GLY A 57 0.656 -2.568 7.483 1.00 0.00 C ATOM 827 O GLY A 57 0.906 -2.310 8.660 1.00 0.00 O ATOM 0 H GLY A 57 -0.511 0.163 7.713 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.677 -2.105 5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.639 -0.964 6.067 1.00 0.00 H new ATOM 831 N GLU A 58 1.006 -3.711 6.901 1.00 0.00 N ATOM 832 CA GLU A 58 1.719 -4.752 7.632 1.00 0.00 C ATOM 833 C GLU A 58 2.746 -5.439 6.736 1.00 0.00 C ATOM 834 O GLU A 58 2.388 -6.167 5.810 1.00 0.00 O ATOM 835 CB GLU A 58 0.734 -5.785 8.183 1.00 0.00 C ATOM 836 CG GLU A 58 1.369 -6.784 9.136 1.00 0.00 C ATOM 837 CD GLU A 58 0.396 -7.851 9.596 1.00 0.00 C ATOM 838 OE1 GLU A 58 -0.447 -7.549 10.466 1.00 0.00 O ATOM 839 OE2 GLU A 58 0.477 -8.988 9.087 1.00 0.00 O ATOM 0 H GLU A 58 0.808 -3.939 5.927 1.00 0.00 H new ATOM 0 HA GLU A 58 2.244 -4.282 8.464 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.073 -5.266 8.699 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.284 -6.326 7.350 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.218 -7.259 8.645 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.759 -6.254 10.005 1.00 0.00 H new ATOM 846 N ARG A 59 4.022 -5.203 7.020 1.00 0.00 N ATOM 847 CA ARG A 59 5.101 -5.797 6.240 1.00 0.00 C ATOM 848 C ARG A 59 5.943 -6.734 7.101 1.00 0.00 C ATOM 849 O ARG A 59 6.645 -6.294 8.011 1.00 0.00 O ATOM 850 CB ARG A 59 5.987 -4.704 5.640 1.00 0.00 C ATOM 851 CG ARG A 59 6.630 -5.097 4.320 1.00 0.00 C ATOM 852 CD ARG A 59 7.099 -3.876 3.543 1.00 0.00 C ATOM 853 NE ARG A 59 8.467 -3.499 3.890 1.00 0.00 N ATOM 854 CZ ARG A 59 9.039 -2.367 3.497 1.00 0.00 C ATOM 855 NH1 ARG A 59 8.366 -1.505 2.747 1.00 0.00 N ATOM 856 NH2 ARG A 59 10.288 -2.095 3.853 1.00 0.00 N ATOM 0 H ARG A 59 4.334 -4.605 7.785 1.00 0.00 H new ATOM 0 HA ARG A 59 4.654 -6.377 5.432 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.389 -3.805 5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.770 -4.450 6.354 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.477 -5.757 4.509 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.915 -5.660 3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.040 -4.082 2.474 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.430 -3.039 3.744 1.00 0.00 H new ATOM 0 HE ARG A 59 9.013 -4.140 4.466 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.406 -1.711 2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.808 -0.636 2.447 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.810 -2.756 4.429 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.727 -1.225 3.551 1.00 0.00 H new ATOM 870 N GLY A 60 5.867 -8.028 6.808 1.00 0.00 N ATOM 871 CA GLY A 60 6.626 -9.006 7.565 1.00 0.00 C ATOM 872 C GLY A 60 6.278 -8.995 9.040 1.00 0.00 C ATOM 873 O GLY A 60 5.247 -9.529 9.446 1.00 0.00 O ATOM 0 H GLY A 60 5.293 -8.417 6.060 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.439 -10.000 7.158 1.00 0.00 H new ATOM 0 HA3 GLY A 60 7.691 -8.807 7.445 1.00 0.00 H new ATOM 877 N ASN A 61 7.142 -8.385 9.846 1.00 0.00 N ATOM 878 CA ASN A 61 6.922 -8.308 11.285 1.00 0.00 C ATOM 879 C ASN A 61 6.862 -6.856 11.749 1.00 0.00 C ATOM 880 O ASN A 61 7.381 -6.512 12.811 1.00 0.00 O ATOM 881 CB ASN A 61 8.033 -9.048 12.032 1.00 0.00 C ATOM 882 CG ASN A 61 7.986 -10.546 11.800 1.00 0.00 C ATOM 883 OD1 ASN A 61 7.497 -11.301 12.641 1.00 0.00 O ATOM 884 ND2 ASN A 61 8.497 -10.983 10.655 1.00 0.00 N ATOM 0 H ASN A 61 8.001 -7.937 9.526 1.00 0.00 H new ATOM 0 HA ASN A 61 5.966 -8.782 11.507 1.00 0.00 H new ATOM 0 HB2 ASN A 61 9.001 -8.663 11.712 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.947 -8.845 13.100 1.00 0.00 H new ATOM 0 HD21 ASN A 61 8.495 -11.981 10.443 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.892 -10.321 9.987 1.00 0.00 H new ATOM 891 N GLN A 62 6.225 -6.009 10.947 1.00 0.00 N ATOM 892 CA GLN A 62 6.097 -4.594 11.275 1.00 0.00 C ATOM 893 C GLN A 62 4.694 -4.087 10.962 1.00 0.00 C ATOM 894 O GLN A 62 3.920 -4.754 10.275 1.00 0.00 O ATOM 895 CB GLN A 62 7.133 -3.775 10.504 1.00 0.00 C ATOM 896 CG GLN A 62 8.520 -3.807 11.126 1.00 0.00 C ATOM 897 CD GLN A 62 9.373 -2.624 10.713 1.00 0.00 C ATOM 898 OE1 GLN A 62 9.100 -1.485 11.092 1.00 0.00 O ATOM 899 NE2 GLN A 62 10.414 -2.888 9.932 1.00 0.00 N ATOM 0 H GLN A 62 5.789 -6.278 10.065 1.00 0.00 H new ATOM 0 HA GLN A 62 6.275 -4.477 12.344 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.193 -4.150 9.482 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.795 -2.741 10.444 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.427 -3.821 12.212 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.022 -4.730 10.837 1.00 0.00 H new ATOM 0 HE21 GLN A 62 10.603 -3.847 9.642 1.00 0.00 H new ATOM 0 HE22 GLN A 62 11.024 -2.132 9.623 1.00 0.00 H new ATOM 908 N LYS A 63 4.372 -2.902 11.468 1.00 0.00 N ATOM 909 CA LYS A 63 3.062 -2.303 11.242 1.00 0.00 C ATOM 910 C LYS A 63 3.134 -0.782 11.342 1.00 0.00 C ATOM 911 O LYS A 63 3.978 -0.237 12.051 1.00 0.00 O ATOM 912 CB LYS A 63 2.049 -2.844 12.254 1.00 0.00 C ATOM 913 CG LYS A 63 1.414 -4.158 11.836 1.00 0.00 C ATOM 914 CD LYS A 63 0.014 -4.308 12.408 1.00 0.00 C ATOM 915 CE LYS A 63 0.046 -4.486 13.918 1.00 0.00 C ATOM 916 NZ LYS A 63 -1.106 -5.293 14.406 1.00 0.00 N ATOM 0 H LYS A 63 5.001 -2.337 12.038 1.00 0.00 H new ATOM 0 HA LYS A 63 2.738 -2.568 10.236 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.545 -2.979 13.215 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.264 -2.102 12.402 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.371 -4.213 10.748 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.036 -4.987 12.173 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.579 -3.429 12.157 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.478 -5.166 11.950 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.978 -4.972 14.207 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.034 -3.508 14.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.048 -5.391 15.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.995 -4.817 14.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.081 -6.235 13.967 1.00 0.00 H new ATOM 930 N GLY A 64 2.241 -0.104 10.628 1.00 0.00 N ATOM 931 CA GLY A 64 2.221 1.347 10.652 1.00 0.00 C ATOM 932 C GLY A 64 1.181 1.928 9.713 1.00 0.00 C ATOM 933 O GLY A 64 0.512 1.194 8.985 1.00 0.00 O ATOM 0 H GLY A 64 1.532 -0.533 10.034 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.020 1.688 11.668 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.206 1.726 10.378 1.00 0.00 H new ATOM 937 N LYS A 65 1.044 3.249 9.729 1.00 0.00 N ATOM 938 CA LYS A 65 0.079 3.929 8.874 1.00 0.00 C ATOM 939 C LYS A 65 0.638 4.122 7.468 1.00 0.00 C ATOM 940 O LYS A 65 1.795 4.506 7.297 1.00 0.00 O ATOM 941 CB LYS A 65 -0.298 5.286 9.474 1.00 0.00 C ATOM 942 CG LYS A 65 -0.956 5.185 10.840 1.00 0.00 C ATOM 943 CD LYS A 65 -1.933 6.325 11.073 1.00 0.00 C ATOM 944 CE LYS A 65 -1.257 7.679 10.922 1.00 0.00 C ATOM 945 NZ LYS A 65 -1.909 8.722 11.762 1.00 0.00 N ATOM 0 H LYS A 65 1.590 3.871 10.326 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.813 3.306 8.809 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.599 5.899 9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -0.974 5.801 8.791 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.480 4.233 10.923 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.190 5.196 11.616 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.758 6.248 10.365 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.361 6.240 12.072 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.207 7.593 11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -1.286 7.985 9.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.419 9.630 11.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.905 8.822 11.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.859 8.443 12.763 1.00 0.00 H new ATOM 959 N VAL A 66 -0.190 3.852 6.464 1.00 0.00 N ATOM 960 CA VAL A 66 0.221 3.998 5.073 1.00 0.00 C ATOM 961 C VAL A 66 -0.712 4.939 4.320 1.00 0.00 C ATOM 962 O VAL A 66 -1.936 4.843 4.409 1.00 0.00 O ATOM 963 CB VAL A 66 0.252 2.637 4.351 1.00 0.00 C ATOM 964 CG1 VAL A 66 1.275 1.714 4.995 1.00 0.00 C ATOM 965 CG2 VAL A 66 -1.130 2.001 4.357 1.00 0.00 C ATOM 0 H VAL A 66 -1.150 3.531 6.588 1.00 0.00 H new ATOM 0 HA VAL A 66 1.226 4.419 5.083 1.00 0.00 H new ATOM 0 HB VAL A 66 0.548 2.801 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.283 0.758 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 66 2.264 2.168 4.935 1.00 0.00 H new ATOM 0 HG13 VAL A 66 1.013 1.553 6.041 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.091 1.041 3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.456 1.849 5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -1.835 2.657 3.846 1.00 0.00 H new ATOM 975 N PRO A 67 -0.122 5.873 3.559 1.00 0.00 N ATOM 976 CA PRO A 67 -0.882 6.850 2.773 1.00 0.00 C ATOM 977 C PRO A 67 -1.609 6.208 1.596 1.00 0.00 C ATOM 978 O PRO A 67 -0.982 5.624 0.712 1.00 0.00 O ATOM 979 CB PRO A 67 0.193 7.818 2.275 1.00 0.00 C ATOM 980 CG PRO A 67 1.449 7.016 2.262 1.00 0.00 C ATOM 981 CD PRO A 67 1.332 6.046 3.405 1.00 0.00 C ATOM 0 HA PRO A 67 -1.664 7.328 3.363 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.045 8.197 1.281 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.282 8.683 2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.567 6.490 1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 67 2.323 7.657 2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 67 1.828 5.101 3.182 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.788 6.439 4.314 1.00 0.00 H new ATOM 989 N ILE A 68 -2.933 6.322 1.591 1.00 0.00 N ATOM 990 CA ILE A 68 -3.743 5.754 0.521 1.00 0.00 C ATOM 991 C ILE A 68 -3.359 6.344 -0.832 1.00 0.00 C ATOM 992 O ILE A 68 -3.371 5.652 -1.850 1.00 0.00 O ATOM 993 CB ILE A 68 -5.245 5.994 0.764 1.00 0.00 C ATOM 994 CG1 ILE A 68 -5.785 4.990 1.785 1.00 0.00 C ATOM 995 CG2 ILE A 68 -6.016 5.895 -0.543 1.00 0.00 C ATOM 996 CD1 ILE A 68 -5.626 5.442 3.220 1.00 0.00 C ATOM 0 H ILE A 68 -3.467 6.802 2.315 1.00 0.00 H new ATOM 0 HA ILE A 68 -3.550 4.681 0.515 1.00 0.00 H new ATOM 0 HB ILE A 68 -5.377 6.999 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -6.841 4.812 1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -5.271 4.038 1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -7.076 6.067 -0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -5.645 6.645 -1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -5.880 4.902 -0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -6.030 4.681 3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -4.569 5.592 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -6.164 6.378 3.368 1.00 0.00 H new ATOM 1008 N THR A 69 -3.016 7.628 -0.836 1.00 0.00 N ATOM 1009 CA THR A 69 -2.627 8.312 -2.063 1.00 0.00 C ATOM 1010 C THR A 69 -1.482 7.585 -2.758 1.00 0.00 C ATOM 1011 O THR A 69 -1.268 7.748 -3.960 1.00 0.00 O ATOM 1012 CB THR A 69 -2.202 9.767 -1.785 1.00 0.00 C ATOM 1013 OG1 THR A 69 -1.310 9.811 -0.666 1.00 0.00 O ATOM 1014 CG2 THR A 69 -3.416 10.641 -1.508 1.00 0.00 C ATOM 0 H THR A 69 -3.000 8.216 -0.003 1.00 0.00 H new ATOM 0 HA THR A 69 -3.501 8.314 -2.714 1.00 0.00 H new ATOM 0 HB THR A 69 -1.693 10.150 -2.670 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.389 9.907 -0.986 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.092 11.663 -1.315 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.079 10.628 -2.373 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.949 10.258 -0.637 1.00 0.00 H new ATOM 1022 N TYR A 70 -0.748 6.781 -1.996 1.00 0.00 N ATOM 1023 CA TYR A 70 0.377 6.029 -2.540 1.00 0.00 C ATOM 1024 C TYR A 70 -0.027 4.590 -2.847 1.00 0.00 C ATOM 1025 O TYR A 70 0.698 3.861 -3.525 1.00 0.00 O ATOM 1026 CB TYR A 70 1.549 6.043 -1.557 1.00 0.00 C ATOM 1027 CG TYR A 70 2.241 7.384 -1.458 1.00 0.00 C ATOM 1028 CD1 TYR A 70 1.550 8.515 -1.041 1.00 0.00 C ATOM 1029 CD2 TYR A 70 3.585 7.519 -1.782 1.00 0.00 C ATOM 1030 CE1 TYR A 70 2.178 9.742 -0.951 1.00 0.00 C ATOM 1031 CE2 TYR A 70 4.222 8.742 -1.693 1.00 0.00 C ATOM 1032 CZ TYR A 70 3.514 9.851 -1.277 1.00 0.00 C ATOM 1033 OH TYR A 70 4.143 11.071 -1.187 1.00 0.00 O ATOM 0 H TYR A 70 -0.912 6.633 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 70 0.685 6.507 -3.470 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.187 5.757 -0.569 1.00 0.00 H new ATOM 0 HB3 TYR A 70 2.276 5.290 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.504 8.433 -0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 70 4.142 6.653 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.626 10.612 -0.627 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.268 8.829 -1.948 1.00 0.00 H new ATOM 0 HH TYR A 70 5.082 10.975 -1.451 1.00 0.00 H new ATOM 1043 N LEU A 71 -1.189 4.189 -2.343 1.00 0.00 N ATOM 1044 CA LEU A 71 -1.692 2.837 -2.563 1.00 0.00 C ATOM 1045 C LEU A 71 -2.875 2.846 -3.526 1.00 0.00 C ATOM 1046 O LEU A 71 -3.644 3.806 -3.570 1.00 0.00 O ATOM 1047 CB LEU A 71 -2.106 2.203 -1.234 1.00 0.00 C ATOM 1048 CG LEU A 71 -1.199 2.498 -0.039 1.00 0.00 C ATOM 1049 CD1 LEU A 71 -1.976 2.380 1.263 1.00 0.00 C ATOM 1050 CD2 LEU A 71 -0.001 1.559 -0.034 1.00 0.00 C ATOM 0 H LEU A 71 -1.800 4.780 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.891 2.246 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.114 2.540 -0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.155 1.123 -1.369 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.833 3.521 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.314 2.593 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.800 3.093 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.371 1.369 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.634 1.783 0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.347 0.528 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.570 1.693 -0.953 1.00 0.00 H new ATOM 1062 N GLU A 72 -3.016 1.770 -4.293 1.00 0.00 N ATOM 1063 CA GLU A 72 -4.107 1.655 -5.254 1.00 0.00 C ATOM 1064 C GLU A 72 -4.890 0.364 -5.034 1.00 0.00 C ATOM 1065 O GLU A 72 -4.658 -0.640 -5.710 1.00 0.00 O ATOM 1066 CB GLU A 72 -3.564 1.698 -6.684 1.00 0.00 C ATOM 1067 CG GLU A 72 -4.600 1.350 -7.739 1.00 0.00 C ATOM 1068 CD GLU A 72 -4.262 1.925 -9.101 1.00 0.00 C ATOM 1069 OE1 GLU A 72 -3.880 3.112 -9.165 1.00 0.00 O ATOM 1070 OE2 GLU A 72 -4.378 1.187 -10.102 1.00 0.00 O ATOM 0 H GLU A 72 -2.389 0.966 -4.268 1.00 0.00 H new ATOM 0 HA GLU A 72 -4.780 2.499 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.173 2.695 -6.886 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -2.727 1.005 -6.767 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.684 0.266 -7.817 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -5.574 1.723 -7.423 1.00 0.00 H new ATOM 1077 N LEU A 73 -5.819 0.397 -4.086 1.00 0.00 N ATOM 1078 CA LEU A 73 -6.638 -0.771 -3.776 1.00 0.00 C ATOM 1079 C LEU A 73 -7.127 -1.447 -5.052 1.00 0.00 C ATOM 1080 O LEU A 73 -7.913 -0.875 -5.809 1.00 0.00 O ATOM 1081 CB LEU A 73 -7.832 -0.365 -2.910 1.00 0.00 C ATOM 1082 CG LEU A 73 -7.508 0.448 -1.657 1.00 0.00 C ATOM 1083 CD1 LEU A 73 -8.737 0.579 -0.771 1.00 0.00 C ATOM 1084 CD2 LEU A 73 -6.360 -0.191 -0.888 1.00 0.00 C ATOM 0 H LEU A 73 -6.025 1.219 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.022 -1.481 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -8.521 0.213 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.358 -1.270 -2.605 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.201 1.447 -1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.486 1.161 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.531 1.082 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.076 -0.412 -0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.143 0.401 0.001 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.639 -1.202 -0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.475 -0.231 -1.522 1.00 0.00 H new ATOM 1096 N LEU A 74 -6.659 -2.669 -5.284 1.00 0.00 N ATOM 1097 CA LEU A 74 -7.051 -3.425 -6.469 1.00 0.00 C ATOM 1098 C LEU A 74 -8.447 -4.015 -6.301 1.00 0.00 C ATOM 1099 O LEU A 74 -8.634 -5.001 -5.589 1.00 0.00 O ATOM 1100 CB LEU A 74 -6.042 -4.543 -6.740 1.00 0.00 C ATOM 1101 CG LEU A 74 -4.567 -4.151 -6.655 1.00 0.00 C ATOM 1102 CD1 LEU A 74 -3.703 -5.376 -6.399 1.00 0.00 C ATOM 1103 CD2 LEU A 74 -4.128 -3.443 -7.928 1.00 0.00 C ATOM 0 H LEU A 74 -6.009 -3.157 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 74 -7.065 -2.742 -7.318 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -6.224 -5.350 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -6.234 -4.945 -7.735 1.00 0.00 H new ATOM 0 HG LEU A 74 -4.442 -3.462 -5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -2.656 -5.077 -6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -4.000 -5.841 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -3.833 -6.089 -7.213 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -3.075 -3.172 -7.849 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -4.268 -4.107 -8.781 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -4.725 -2.542 -8.068 1.00 0.00 H new