USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 511 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 34 HIS : no HE2:sc= -3.14 K(o=-3.1,f=-3.9!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -173:sc= 0.0212 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -170:sc= -0.0447 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -4.18! C(o=-4.2!,f=-4!) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.0696 (180deg=-0.435) USER MOD Single : A 28 ASN : amide:sc= -0.23 X(o=-0.23,f=-0.093) USER MOD Single : A 36 TYR OH : rot 165:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.285 X(o=-0.28,f=-0.1) USER MOD Single : A 39 TYR OH : rot 30:sc= -0.924 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -91:sc= 1.12 USER MOD Single : A 48 LYS NZ :NH3+ 148:sc= -0.524 (180deg=-2.23!) USER MOD Single : A 49 TYR OH : rot 110:sc= -0.328 USER MOD Single : A 51 HIS :FLIP no HE2:sc= -1.21 F(o=-2.7,f=-1.2) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 59:sc= 0.47 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 53:sc= -0.637! USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.702 0.940 7.463 1.00 1.93 N ATOM 203 CA GLY A 13 10.210 1.793 6.347 1.00 2.48 C ATOM 204 C GLY A 13 10.219 0.990 5.043 1.00 2.86 C ATOM 205 O GLY A 13 11.168 1.041 4.283 1.00 4.42 O ATOM 0 HA2 GLY A 13 9.581 2.676 6.237 1.00 2.48 H new ATOM 0 HA3 GLY A 13 11.216 2.145 6.575 1.00 2.48 H new ATOM 209 N GLY A 14 9.171 0.250 4.784 1.00 1.85 N ATOM 210 CA GLY A 14 9.112 -0.560 3.533 1.00 2.15 C ATOM 211 C GLY A 14 7.659 -0.691 3.075 1.00 1.77 C ATOM 212 O GLY A 14 7.185 -1.775 2.790 1.00 1.78 O ATOM 0 H GLY A 14 8.352 0.173 5.388 1.00 1.85 H new ATOM 0 HA2 GLY A 14 9.709 -0.087 2.753 1.00 2.15 H new ATOM 0 HA3 GLY A 14 9.540 -1.547 3.707 1.00 2.15 H new ATOM 216 N ILE A 15 6.950 0.407 3.002 1.00 1.50 N ATOM 217 CA ILE A 15 5.524 0.357 2.561 1.00 1.15 C ATOM 218 C ILE A 15 5.459 0.269 1.049 1.00 0.92 C ATOM 219 O ILE A 15 4.929 -0.671 0.495 1.00 0.86 O ATOM 220 CB ILE A 15 4.794 1.629 2.973 1.00 0.98 C ATOM 221 CG1 ILE A 15 5.048 1.924 4.445 1.00 1.29 C ATOM 222 CG2 ILE A 15 3.295 1.445 2.741 1.00 0.75 C ATOM 223 CD1 ILE A 15 4.376 3.249 4.800 1.00 1.34 C ATOM 0 H ILE A 15 7.299 1.338 3.230 1.00 1.50 H new ATOM 0 HA ILE A 15 5.059 -0.513 3.025 1.00 1.15 H new ATOM 0 HB ILE A 15 5.161 2.464 2.376 1.00 0.98 H new ATOM 0 HG12 ILE A 15 4.651 1.121 5.066 1.00 1.29 H new ATOM 0 HG13 ILE A 15 6.119 1.979 4.640 1.00 1.29 H new ATOM 0 HG21 ILE A 15 2.767 2.353 3.034 1.00 0.75 H new ATOM 0 HG22 ILE A 15 3.112 1.244 1.685 1.00 0.75 H new ATOM 0 HG23 ILE A 15 2.935 0.607 3.338 1.00 0.75 H new ATOM 0 HD11 ILE A 15 4.549 3.474 5.852 1.00 1.34 H new ATOM 0 HD12 ILE A 15 4.794 4.046 4.185 1.00 1.34 H new ATOM 0 HD13 ILE A 15 3.304 3.174 4.617 1.00 1.34 H new ATOM 235 N THR A 16 5.972 1.266 0.381 1.00 0.91 N ATOM 236 CA THR A 16 5.926 1.277 -1.104 1.00 0.84 C ATOM 237 C THR A 16 6.645 0.041 -1.664 1.00 0.87 C ATOM 238 O THR A 16 6.364 -0.404 -2.761 1.00 0.78 O ATOM 239 CB THR A 16 6.595 2.550 -1.631 1.00 1.04 C ATOM 240 OG1 THR A 16 6.758 2.448 -3.038 1.00 1.13 O ATOM 241 CG2 THR A 16 7.963 2.732 -0.969 1.00 1.28 C ATOM 0 H THR A 16 6.423 2.077 0.805 1.00 0.91 H new ATOM 0 HA THR A 16 4.885 1.256 -1.427 1.00 0.84 H new ATOM 0 HB THR A 16 5.968 3.410 -1.396 1.00 1.04 H new ATOM 0 HG1 THR A 16 7.323 3.183 -3.356 1.00 1.13 H new ATOM 0 HG21 THR A 16 8.433 3.639 -1.349 1.00 1.28 H new ATOM 0 HG22 THR A 16 7.837 2.813 0.111 1.00 1.28 H new ATOM 0 HG23 THR A 16 8.595 1.873 -1.197 1.00 1.28 H new ATOM 249 N ASP A 17 7.568 -0.514 -0.915 1.00 1.06 N ATOM 250 CA ASP A 17 8.306 -1.722 -1.394 1.00 1.10 C ATOM 251 C ASP A 17 7.400 -2.951 -1.285 1.00 0.91 C ATOM 252 O ASP A 17 7.140 -3.628 -2.262 1.00 0.82 O ATOM 253 CB ASP A 17 9.555 -1.929 -0.534 1.00 1.41 C ATOM 254 CG ASP A 17 10.648 -0.955 -0.975 1.00 2.32 C ATOM 255 OD1 ASP A 17 10.350 0.221 -1.100 1.00 3.46 O ATOM 256 OD2 ASP A 17 11.765 -1.401 -1.179 1.00 2.76 O ATOM 0 H ASP A 17 7.841 -0.180 0.009 1.00 1.06 H new ATOM 0 HA ASP A 17 8.600 -1.580 -2.434 1.00 1.10 H new ATOM 0 HB2 ASP A 17 9.315 -1.771 0.517 1.00 1.41 H new ATOM 0 HB3 ASP A 17 9.909 -2.956 -0.629 1.00 1.41 H new ATOM 261 N MET A 18 6.914 -3.239 -0.102 1.00 1.00 N ATOM 262 CA MET A 18 6.016 -4.421 0.080 1.00 1.01 C ATOM 263 C MET A 18 4.773 -4.274 -0.809 1.00 0.85 C ATOM 264 O MET A 18 4.121 -5.249 -1.145 1.00 0.93 O ATOM 265 CB MET A 18 5.586 -4.515 1.546 1.00 1.24 C ATOM 266 CG MET A 18 5.405 -5.984 1.931 1.00 1.18 C ATOM 267 SD MET A 18 4.793 -6.091 3.632 1.00 2.18 S ATOM 268 CE MET A 18 6.013 -7.283 4.235 1.00 2.45 C ATOM 0 H MET A 18 7.101 -2.705 0.747 1.00 1.00 H new ATOM 0 HA MET A 18 6.554 -5.326 -0.202 1.00 1.01 H new ATOM 0 HB2 MET A 18 6.335 -4.050 2.186 1.00 1.24 H new ATOM 0 HB3 MET A 18 4.654 -3.971 1.698 1.00 1.24 H new ATOM 0 HG2 MET A 18 4.704 -6.466 1.250 1.00 1.18 H new ATOM 0 HG3 MET A 18 6.353 -6.514 1.840 1.00 1.18 H new ATOM 0 HE1 MET A 18 5.822 -7.499 5.286 1.00 2.45 H new ATOM 0 HE2 MET A 18 5.939 -8.204 3.656 1.00 2.45 H new ATOM 0 HE3 MET A 18 7.014 -6.865 4.127 1.00 2.45 H new ATOM 278 N LEU A 19 4.457 -3.067 -1.214 1.00 0.73 N ATOM 279 CA LEU A 19 3.280 -2.859 -2.098 1.00 0.69 C ATOM 280 C LEU A 19 3.711 -3.228 -3.512 1.00 0.71 C ATOM 281 O LEU A 19 2.968 -3.820 -4.270 1.00 0.77 O ATOM 282 CB LEU A 19 2.845 -1.386 -2.048 1.00 0.72 C ATOM 283 CG LEU A 19 1.375 -1.237 -2.486 1.00 1.35 C ATOM 284 CD1 LEU A 19 1.201 -1.726 -3.924 1.00 3.75 C ATOM 285 CD2 LEU A 19 0.460 -2.052 -1.564 1.00 1.74 C ATOM 0 H LEU A 19 4.968 -2.219 -0.967 1.00 0.73 H new ATOM 0 HA LEU A 19 2.438 -3.472 -1.778 1.00 0.69 H new ATOM 0 HB2 LEU A 19 2.969 -0.999 -1.037 1.00 0.72 H new ATOM 0 HB3 LEU A 19 3.486 -0.790 -2.698 1.00 0.72 H new ATOM 0 HG LEU A 19 1.104 -0.183 -2.425 1.00 1.35 H new ATOM 0 HD11 LEU A 19 0.158 -1.616 -4.222 1.00 3.75 H new ATOM 0 HD12 LEU A 19 1.833 -1.136 -4.588 1.00 3.75 H new ATOM 0 HD13 LEU A 19 1.488 -2.776 -3.989 1.00 3.75 H new ATOM 0 HD21 LEU A 19 -0.575 -1.937 -1.885 1.00 1.74 H new ATOM 0 HD22 LEU A 19 0.740 -3.104 -1.611 1.00 1.74 H new ATOM 0 HD23 LEU A 19 0.564 -1.694 -0.540 1.00 1.74 H new ATOM 297 N VAL A 20 4.926 -2.891 -3.856 1.00 0.74 N ATOM 298 CA VAL A 20 5.453 -3.220 -5.205 1.00 0.83 C ATOM 299 C VAL A 20 5.606 -4.749 -5.340 1.00 0.81 C ATOM 300 O VAL A 20 5.763 -5.258 -6.432 1.00 0.95 O ATOM 301 CB VAL A 20 6.803 -2.507 -5.388 1.00 0.93 C ATOM 302 CG1 VAL A 20 7.468 -2.947 -6.695 1.00 1.15 C ATOM 303 CG2 VAL A 20 6.562 -0.995 -5.435 1.00 1.05 C ATOM 0 H VAL A 20 5.580 -2.396 -3.250 1.00 0.74 H new ATOM 0 HA VAL A 20 4.765 -2.882 -5.980 1.00 0.83 H new ATOM 0 HB VAL A 20 7.457 -2.764 -4.555 1.00 0.93 H new ATOM 0 HG11 VAL A 20 8.422 -2.433 -6.809 1.00 1.15 H new ATOM 0 HG12 VAL A 20 7.636 -4.024 -6.673 1.00 1.15 H new ATOM 0 HG13 VAL A 20 6.819 -2.698 -7.535 1.00 1.15 H new ATOM 0 HG21 VAL A 20 7.513 -0.479 -5.565 1.00 1.05 H new ATOM 0 HG22 VAL A 20 5.903 -0.757 -6.270 1.00 1.05 H new ATOM 0 HG23 VAL A 20 6.098 -0.671 -4.503 1.00 1.05 H new ATOM 313 N GLU A 21 5.543 -5.484 -4.248 1.00 0.72 N ATOM 314 CA GLU A 21 5.655 -6.972 -4.333 1.00 0.78 C ATOM 315 C GLU A 21 4.280 -7.524 -4.716 1.00 0.78 C ATOM 316 O GLU A 21 4.136 -8.311 -5.640 1.00 0.83 O ATOM 317 CB GLU A 21 6.076 -7.536 -2.973 1.00 0.81 C ATOM 318 CG GLU A 21 7.595 -7.711 -2.938 1.00 1.40 C ATOM 319 CD GLU A 21 7.997 -8.867 -3.857 1.00 2.07 C ATOM 320 OE1 GLU A 21 7.861 -10.004 -3.440 1.00 2.55 O ATOM 321 OE2 GLU A 21 8.433 -8.593 -4.963 1.00 3.51 O ATOM 0 H GLU A 21 5.419 -5.113 -3.306 1.00 0.72 H new ATOM 0 HA GLU A 21 6.401 -7.257 -5.075 1.00 0.78 H new ATOM 0 HB2 GLU A 21 5.759 -6.864 -2.175 1.00 0.81 H new ATOM 0 HB3 GLU A 21 5.585 -8.493 -2.797 1.00 0.81 H new ATOM 0 HG2 GLU A 21 8.085 -6.791 -3.257 1.00 1.40 H new ATOM 0 HG3 GLU A 21 7.925 -7.911 -1.919 1.00 1.40 H new ATOM 328 N LEU A 22 3.260 -7.080 -4.023 1.00 0.82 N ATOM 329 CA LEU A 22 1.868 -7.524 -4.337 1.00 0.93 C ATOM 330 C LEU A 22 1.570 -7.128 -5.799 1.00 0.88 C ATOM 331 O LEU A 22 0.853 -7.808 -6.506 1.00 0.98 O ATOM 332 CB LEU A 22 0.920 -6.849 -3.301 1.00 1.20 C ATOM 333 CG LEU A 22 -0.497 -6.525 -3.833 1.00 1.20 C ATOM 334 CD1 LEU A 22 -0.449 -5.289 -4.736 1.00 2.38 C ATOM 335 CD2 LEU A 22 -1.091 -7.717 -4.598 1.00 1.53 C ATOM 0 H LEU A 22 3.334 -6.423 -3.246 1.00 0.82 H new ATOM 0 HA LEU A 22 1.726 -8.602 -4.258 1.00 0.93 H new ATOM 0 HB2 LEU A 22 0.827 -7.504 -2.434 1.00 1.20 H new ATOM 0 HB3 LEU A 22 1.383 -5.925 -2.954 1.00 1.20 H new ATOM 0 HG LEU A 22 -1.141 -6.320 -2.978 1.00 1.20 H new ATOM 0 HD11 LEU A 22 -1.451 -5.069 -5.105 1.00 2.38 H new ATOM 0 HD12 LEU A 22 -0.077 -4.437 -4.167 1.00 2.38 H new ATOM 0 HD13 LEU A 22 0.215 -5.480 -5.579 1.00 2.38 H new ATOM 0 HD21 LEU A 22 -2.086 -7.458 -4.959 1.00 1.53 H new ATOM 0 HD22 LEU A 22 -0.450 -7.962 -5.445 1.00 1.53 H new ATOM 0 HD23 LEU A 22 -1.159 -8.578 -3.934 1.00 1.53 H new ATOM 347 N ALA A 23 2.152 -6.046 -6.257 1.00 0.83 N ATOM 348 CA ALA A 23 1.947 -5.612 -7.669 1.00 0.87 C ATOM 349 C ALA A 23 2.917 -6.381 -8.574 1.00 0.86 C ATOM 350 O ALA A 23 2.660 -6.580 -9.746 1.00 0.92 O ATOM 351 CB ALA A 23 2.218 -4.110 -7.789 1.00 0.93 C ATOM 0 H ALA A 23 2.764 -5.443 -5.707 1.00 0.83 H new ATOM 0 HA ALA A 23 0.920 -5.817 -7.971 1.00 0.87 H new ATOM 0 HB1 ALA A 23 2.068 -3.795 -8.821 1.00 0.93 H new ATOM 0 HB2 ALA A 23 1.534 -3.564 -7.139 1.00 0.93 H new ATOM 0 HB3 ALA A 23 3.246 -3.901 -7.492 1.00 0.93 H new ATOM 357 N ASN A 24 4.025 -6.824 -8.029 1.00 0.84 N ATOM 358 CA ASN A 24 5.018 -7.593 -8.834 1.00 0.92 C ATOM 359 C ASN A 24 4.455 -8.977 -9.194 1.00 0.90 C ATOM 360 O ASN A 24 5.040 -9.681 -9.992 1.00 1.02 O ATOM 361 CB ASN A 24 6.308 -7.762 -8.030 1.00 1.07 C ATOM 362 CG ASN A 24 7.260 -6.607 -8.343 1.00 1.46 C ATOM 363 OD1 ASN A 24 7.316 -6.137 -9.462 1.00 1.91 O ATOM 364 ND2 ASN A 24 8.017 -6.125 -7.396 1.00 2.62 N ATOM 0 H ASN A 24 4.283 -6.683 -7.052 1.00 0.84 H new ATOM 0 HA ASN A 24 5.226 -7.045 -9.753 1.00 0.92 H new ATOM 0 HB2 ASN A 24 6.084 -7.784 -6.963 1.00 1.07 H new ATOM 0 HB3 ASN A 24 6.780 -8.713 -8.276 1.00 1.07 H new ATOM 0 HD21 ASN A 24 8.655 -5.354 -7.595 1.00 2.62 H new ATOM 0 HD22 ASN A 24 7.971 -6.519 -6.456 1.00 2.62 H new ATOM 371 N PHE A 25 3.328 -9.366 -8.600 1.00 0.85 N ATOM 372 CA PHE A 25 2.669 -10.704 -8.876 1.00 0.94 C ATOM 373 C PHE A 25 2.934 -11.191 -10.316 1.00 1.04 C ATOM 374 O PHE A 25 3.189 -12.358 -10.550 1.00 1.34 O ATOM 375 CB PHE A 25 1.154 -10.532 -8.675 1.00 0.82 C ATOM 376 CG PHE A 25 0.686 -11.263 -7.436 1.00 1.07 C ATOM 377 CD1 PHE A 25 1.076 -12.587 -7.201 1.00 2.12 C ATOM 378 CD2 PHE A 25 -0.149 -10.608 -6.526 1.00 1.92 C ATOM 379 CE1 PHE A 25 0.629 -13.251 -6.053 1.00 2.34 C ATOM 380 CE2 PHE A 25 -0.596 -11.270 -5.381 1.00 2.11 C ATOM 381 CZ PHE A 25 -0.207 -12.593 -5.142 1.00 1.69 C ATOM 0 H PHE A 25 2.828 -8.794 -7.919 1.00 0.85 H new ATOM 0 HA PHE A 25 3.084 -11.448 -8.196 1.00 0.94 H new ATOM 0 HB2 PHE A 25 0.913 -9.472 -8.590 1.00 0.82 H new ATOM 0 HB3 PHE A 25 0.622 -10.911 -9.548 1.00 0.82 H new ATOM 0 HD1 PHE A 25 1.720 -13.095 -7.904 1.00 2.12 H new ATOM 0 HD2 PHE A 25 -0.449 -9.587 -6.709 1.00 1.92 H new ATOM 0 HE1 PHE A 25 0.929 -14.272 -5.869 1.00 2.34 H new ATOM 0 HE2 PHE A 25 -1.242 -10.762 -4.680 1.00 2.11 H new ATOM 0 HZ PHE A 25 -0.551 -13.106 -4.256 1.00 1.69 H new ATOM 391 N GLU A 26 2.893 -10.296 -11.271 1.00 0.95 N ATOM 392 CA GLU A 26 3.160 -10.681 -12.692 1.00 1.15 C ATOM 393 C GLU A 26 2.182 -11.767 -13.150 1.00 1.19 C ATOM 394 O GLU A 26 2.532 -12.641 -13.922 1.00 1.58 O ATOM 395 CB GLU A 26 4.593 -11.207 -12.813 1.00 1.60 C ATOM 396 CG GLU A 26 5.037 -11.144 -14.276 1.00 2.38 C ATOM 397 CD GLU A 26 6.530 -10.815 -14.344 1.00 2.59 C ATOM 398 OE1 GLU A 26 7.325 -11.694 -14.052 1.00 3.51 O ATOM 399 OE2 GLU A 26 6.854 -9.689 -14.685 1.00 2.76 O ATOM 0 H GLU A 26 2.685 -9.308 -11.127 1.00 0.95 H new ATOM 0 HA GLU A 26 3.029 -9.802 -13.324 1.00 1.15 H new ATOM 0 HB2 GLU A 26 5.264 -10.613 -12.192 1.00 1.60 H new ATOM 0 HB3 GLU A 26 4.647 -12.233 -12.449 1.00 1.60 H new ATOM 0 HG2 GLU A 26 4.841 -12.097 -14.768 1.00 2.38 H new ATOM 0 HG3 GLU A 26 4.462 -10.386 -14.809 1.00 2.38 H new ATOM 406 N LYS A 27 0.960 -11.713 -12.689 1.00 1.25 N ATOM 407 CA LYS A 27 -0.048 -12.735 -13.100 1.00 1.63 C ATOM 408 C LYS A 27 -1.436 -12.260 -12.673 1.00 1.83 C ATOM 409 O LYS A 27 -2.271 -11.932 -13.493 1.00 2.06 O ATOM 410 CB LYS A 27 0.272 -14.073 -12.425 1.00 2.03 C ATOM 411 CG LYS A 27 -0.011 -15.220 -13.397 1.00 2.72 C ATOM 412 CD LYS A 27 0.126 -16.559 -12.668 1.00 3.24 C ATOM 413 CE LYS A 27 -1.253 -17.037 -12.209 1.00 4.78 C ATOM 414 NZ LYS A 27 -2.054 -17.454 -13.393 1.00 5.87 N ATOM 0 H LYS A 27 0.615 -11.003 -12.043 1.00 1.25 H new ATOM 0 HA LYS A 27 -0.021 -12.868 -14.182 1.00 1.63 H new ATOM 0 HB2 LYS A 27 1.317 -14.095 -12.116 1.00 2.03 H new ATOM 0 HB3 LYS A 27 -0.330 -14.190 -11.524 1.00 2.03 H new ATOM 0 HG2 LYS A 27 -1.015 -15.121 -13.810 1.00 2.72 H new ATOM 0 HG3 LYS A 27 0.684 -15.179 -14.236 1.00 2.72 H new ATOM 0 HD2 LYS A 27 0.577 -17.299 -13.328 1.00 3.24 H new ATOM 0 HD3 LYS A 27 0.789 -16.451 -11.810 1.00 3.24 H new ATOM 0 HE2 LYS A 27 -1.148 -17.871 -11.516 1.00 4.78 H new ATOM 0 HE3 LYS A 27 -1.766 -16.239 -11.672 1.00 4.78 H new ATOM 0 HZ1 LYS A 27 -2.730 -18.193 -13.112 1.00 5.87 H new ATOM 0 HZ2 LYS A 27 -2.573 -16.634 -13.767 1.00 5.87 H new ATOM 0 HZ3 LYS A 27 -1.419 -17.826 -14.128 1.00 5.87 H new ATOM 428 N ASN A 28 -1.676 -12.210 -11.391 1.00 1.92 N ATOM 429 CA ASN A 28 -2.999 -11.745 -10.884 1.00 2.31 C ATOM 430 C ASN A 28 -2.974 -10.223 -10.660 1.00 2.13 C ATOM 431 O ASN A 28 -3.915 -9.658 -10.134 1.00 2.63 O ATOM 432 CB ASN A 28 -3.286 -12.440 -9.552 1.00 2.49 C ATOM 433 CG ASN A 28 -4.795 -12.601 -9.373 1.00 3.45 C ATOM 434 OD1 ASN A 28 -5.446 -13.258 -10.162 1.00 3.91 O ATOM 435 ND2 ASN A 28 -5.385 -12.025 -8.361 1.00 4.48 N ATOM 0 H ASN A 28 -1.007 -12.473 -10.667 1.00 1.92 H new ATOM 0 HA ASN A 28 -3.772 -11.986 -11.614 1.00 2.31 H new ATOM 0 HB2 ASN A 28 -2.800 -13.416 -9.527 1.00 2.49 H new ATOM 0 HB3 ASN A 28 -2.872 -11.857 -8.729 1.00 2.49 H new ATOM 0 HD21 ASN A 28 -6.392 -12.126 -8.232 1.00 4.48 H new ATOM 0 HD22 ASN A 28 -4.839 -11.474 -7.699 1.00 4.48 H new ATOM 442 N VAL A 29 -1.903 -9.559 -11.032 1.00 1.74 N ATOM 443 CA VAL A 29 -1.806 -8.084 -10.820 1.00 1.88 C ATOM 444 C VAL A 29 -0.868 -7.494 -11.878 1.00 2.34 C ATOM 445 O VAL A 29 -0.033 -6.655 -11.591 1.00 3.29 O ATOM 446 CB VAL A 29 -1.204 -7.836 -9.448 1.00 1.31 C ATOM 447 CG1 VAL A 29 -1.207 -6.345 -9.132 1.00 1.83 C ATOM 448 CG2 VAL A 29 -2.009 -8.575 -8.377 1.00 1.15 C ATOM 0 H VAL A 29 -1.088 -9.982 -11.476 1.00 1.74 H new ATOM 0 HA VAL A 29 -2.792 -7.625 -10.894 1.00 1.88 H new ATOM 0 HB VAL A 29 -0.178 -8.204 -9.452 1.00 1.31 H new ATOM 0 HG11 VAL A 29 -0.773 -6.181 -8.146 1.00 1.83 H new ATOM 0 HG12 VAL A 29 -0.619 -5.813 -9.880 1.00 1.83 H new ATOM 0 HG13 VAL A 29 -2.231 -5.973 -9.144 1.00 1.83 H new ATOM 0 HG21 VAL A 29 -1.568 -8.390 -7.398 1.00 1.15 H new ATOM 0 HG22 VAL A 29 -3.039 -8.218 -8.385 1.00 1.15 H new ATOM 0 HG23 VAL A 29 -1.995 -9.645 -8.585 1.00 1.15 H new ATOM 496 N ILE A 33 -4.400 -4.813 -15.122 1.00 2.86 N ATOM 497 CA ILE A 33 -5.528 -5.511 -14.434 1.00 1.81 C ATOM 498 C ILE A 33 -6.521 -4.478 -13.898 1.00 2.09 C ATOM 499 O ILE A 33 -6.196 -3.316 -13.744 1.00 2.88 O ATOM 500 CB ILE A 33 -5.005 -6.357 -13.256 1.00 1.75 C ATOM 501 CG1 ILE A 33 -3.608 -6.937 -13.553 1.00 2.13 C ATOM 502 CG2 ILE A 33 -5.970 -7.504 -12.990 1.00 2.59 C ATOM 503 CD1 ILE A 33 -3.638 -7.770 -14.836 1.00 2.07 C ATOM 0 HA ILE A 33 -6.018 -6.165 -15.155 1.00 1.81 H new ATOM 0 HB ILE A 33 -4.930 -5.709 -12.383 1.00 1.75 H new ATOM 0 HG12 ILE A 33 -2.885 -6.127 -13.654 1.00 2.13 H new ATOM 0 HG13 ILE A 33 -3.279 -7.555 -12.718 1.00 2.13 H new ATOM 0 HG21 ILE A 33 -5.602 -8.103 -12.157 1.00 2.59 H new ATOM 0 HG22 ILE A 33 -6.953 -7.103 -12.742 1.00 2.59 H new ATOM 0 HG23 ILE A 33 -6.047 -8.128 -13.880 1.00 2.59 H new ATOM 0 HD11 ILE A 33 -2.644 -8.172 -15.032 1.00 2.07 H new ATOM 0 HD12 ILE A 33 -4.346 -8.591 -14.720 1.00 2.07 H new ATOM 0 HD13 ILE A 33 -3.946 -7.141 -15.671 1.00 2.07 H new ATOM 515 N HIS A 34 -7.723 -4.901 -13.594 1.00 1.97 N ATOM 516 CA HIS A 34 -8.735 -3.953 -13.044 1.00 2.29 C ATOM 517 C HIS A 34 -8.365 -3.639 -11.592 1.00 1.99 C ATOM 518 O HIS A 34 -8.402 -2.502 -11.162 1.00 2.27 O ATOM 519 CB HIS A 34 -10.128 -4.587 -13.102 1.00 2.80 C ATOM 520 CG HIS A 34 -10.103 -5.930 -12.423 1.00 2.55 C ATOM 521 ND1 HIS A 34 -10.308 -6.074 -11.060 1.00 2.78 N ATOM 522 CD2 HIS A 34 -9.898 -7.198 -12.907 1.00 3.19 C ATOM 523 CE1 HIS A 34 -10.222 -7.385 -10.773 1.00 2.95 C ATOM 524 NE2 HIS A 34 -9.973 -8.116 -11.862 1.00 3.11 N ATOM 0 H HIS A 34 -8.045 -5.863 -13.704 1.00 1.97 H new ATOM 0 HA HIS A 34 -8.746 -3.036 -13.633 1.00 2.29 H new ATOM 0 HB2 HIS A 34 -10.855 -3.936 -12.616 1.00 2.80 H new ATOM 0 HB3 HIS A 34 -10.444 -4.699 -14.139 1.00 2.80 H new ATOM 0 HD1 HIS A 34 -10.491 -5.322 -10.395 1.00 2.78 H new ATOM 0 HD2 HIS A 34 -9.708 -7.446 -13.941 1.00 3.19 H new ATOM 0 HE1 HIS A 34 -10.340 -7.797 -9.782 1.00 2.95 H new ATOM 532 N LYS A 35 -7.987 -4.647 -10.845 1.00 1.69 N ATOM 533 CA LYS A 35 -7.585 -4.427 -9.423 1.00 1.49 C ATOM 534 C LYS A 35 -6.116 -3.964 -9.355 1.00 1.29 C ATOM 535 O LYS A 35 -5.629 -3.589 -8.307 1.00 1.26 O ATOM 536 CB LYS A 35 -7.763 -5.730 -8.628 1.00 1.63 C ATOM 537 CG LYS A 35 -6.844 -6.828 -9.180 1.00 3.06 C ATOM 538 CD LYS A 35 -7.441 -8.201 -8.865 1.00 3.67 C ATOM 539 CE LYS A 35 -6.839 -9.249 -9.801 1.00 5.43 C ATOM 540 NZ LYS A 35 -7.872 -10.270 -10.132 1.00 6.22 N ATOM 0 H LYS A 35 -7.940 -5.616 -11.161 1.00 1.69 H new ATOM 0 HA LYS A 35 -8.218 -3.653 -8.988 1.00 1.49 H new ATOM 0 HB2 LYS A 35 -7.538 -5.554 -7.576 1.00 1.63 H new ATOM 0 HB3 LYS A 35 -8.802 -6.056 -8.682 1.00 1.63 H new ATOM 0 HG2 LYS A 35 -6.725 -6.710 -10.257 1.00 3.06 H new ATOM 0 HG3 LYS A 35 -5.851 -6.742 -8.739 1.00 3.06 H new ATOM 0 HD2 LYS A 35 -7.239 -8.467 -7.827 1.00 3.67 H new ATOM 0 HD3 LYS A 35 -8.524 -8.173 -8.982 1.00 3.67 H new ATOM 0 HE2 LYS A 35 -6.477 -8.773 -10.713 1.00 5.43 H new ATOM 0 HE3 LYS A 35 -5.980 -9.725 -9.327 1.00 5.43 H new ATOM 0 HZ1 LYS A 35 -7.434 -11.045 -10.670 1.00 6.22 H new ATOM 0 HZ2 LYS A 35 -8.282 -10.647 -9.253 1.00 6.22 H new ATOM 0 HZ3 LYS A 35 -8.622 -9.832 -10.704 1.00 6.22 H new ATOM 554 N TYR A 36 -5.411 -3.994 -10.463 1.00 1.27 N ATOM 555 CA TYR A 36 -3.985 -3.560 -10.474 1.00 1.19 C ATOM 556 C TYR A 36 -3.909 -2.052 -10.167 1.00 1.14 C ATOM 557 O TYR A 36 -2.925 -1.573 -9.634 1.00 1.25 O ATOM 558 CB TYR A 36 -3.399 -3.885 -11.866 1.00 1.31 C ATOM 559 CG TYR A 36 -2.073 -3.195 -12.088 1.00 1.46 C ATOM 560 CD1 TYR A 36 -0.961 -3.557 -11.325 1.00 1.76 C ATOM 561 CD2 TYR A 36 -1.963 -2.201 -13.063 1.00 2.68 C ATOM 562 CE1 TYR A 36 0.265 -2.924 -11.534 1.00 1.99 C ATOM 563 CE2 TYR A 36 -0.738 -1.565 -13.276 1.00 2.85 C ATOM 564 CZ TYR A 36 0.379 -1.925 -12.511 1.00 1.98 C ATOM 565 OH TYR A 36 1.590 -1.296 -12.719 1.00 2.31 O ATOM 0 H TYR A 36 -5.770 -4.304 -11.366 1.00 1.27 H new ATOM 0 HA TYR A 36 -3.406 -4.083 -9.713 1.00 1.19 H new ATOM 0 HB2 TYR A 36 -3.269 -4.963 -11.964 1.00 1.31 H new ATOM 0 HB3 TYR A 36 -4.104 -3.577 -12.639 1.00 1.31 H new ATOM 0 HD1 TYR A 36 -1.050 -4.327 -10.573 1.00 1.76 H new ATOM 0 HD2 TYR A 36 -2.825 -1.924 -13.652 1.00 2.68 H new ATOM 0 HE1 TYR A 36 1.125 -3.203 -10.944 1.00 1.99 H new ATOM 0 HE2 TYR A 36 -0.652 -0.796 -14.030 1.00 2.85 H new ATOM 0 HH TYR A 36 1.566 -0.814 -13.572 1.00 2.31 H new ATOM 575 N ASN A 37 -4.937 -1.309 -10.493 1.00 1.05 N ATOM 576 CA ASN A 37 -4.926 0.161 -10.216 1.00 1.11 C ATOM 577 C ASN A 37 -5.020 0.414 -8.703 1.00 0.96 C ATOM 578 O ASN A 37 -4.668 1.472 -8.222 1.00 0.96 O ATOM 579 CB ASN A 37 -6.118 0.819 -10.915 1.00 1.19 C ATOM 580 CG ASN A 37 -5.836 2.309 -11.110 1.00 2.43 C ATOM 581 OD1 ASN A 37 -5.574 3.020 -10.160 1.00 3.75 O ATOM 582 ND2 ASN A 37 -5.881 2.816 -12.311 1.00 3.07 N ATOM 0 H ASN A 37 -5.785 -1.657 -10.940 1.00 1.05 H new ATOM 0 HA ASN A 37 -3.996 0.587 -10.592 1.00 1.11 H new ATOM 0 HB2 ASN A 37 -6.296 0.343 -11.879 1.00 1.19 H new ATOM 0 HB3 ASN A 37 -7.022 0.684 -10.321 1.00 1.19 H new ATOM 0 HD21 ASN A 37 -5.696 3.809 -12.453 1.00 3.07 H new ATOM 0 HD22 ASN A 37 -6.101 2.219 -13.109 1.00 3.07 H new ATOM 589 N ALA A 38 -5.501 -0.548 -7.957 1.00 0.88 N ATOM 590 CA ALA A 38 -5.632 -0.380 -6.478 1.00 0.79 C ATOM 591 C ALA A 38 -4.248 -0.301 -5.830 1.00 0.71 C ATOM 592 O ALA A 38 -4.040 0.395 -4.855 1.00 0.61 O ATOM 593 CB ALA A 38 -6.364 -1.605 -5.909 1.00 0.85 C ATOM 0 H ALA A 38 -5.812 -1.452 -8.313 1.00 0.88 H new ATOM 0 HA ALA A 38 -6.183 0.537 -6.269 1.00 0.79 H new ATOM 0 HB1 ALA A 38 -6.468 -1.498 -4.829 1.00 0.85 H new ATOM 0 HB2 ALA A 38 -7.352 -1.682 -6.363 1.00 0.85 H new ATOM 0 HB3 ALA A 38 -5.792 -2.506 -6.131 1.00 0.85 H new ATOM 599 N TYR A 39 -3.325 -1.055 -6.345 1.00 0.84 N ATOM 600 CA TYR A 39 -1.951 -1.101 -5.749 1.00 0.83 C ATOM 601 C TYR A 39 -1.059 -0.045 -6.387 1.00 0.78 C ATOM 602 O TYR A 39 -0.138 0.450 -5.771 1.00 0.75 O ATOM 603 CB TYR A 39 -1.322 -2.491 -5.969 1.00 1.04 C ATOM 604 CG TYR A 39 -2.398 -3.547 -6.123 1.00 1.19 C ATOM 605 CD1 TYR A 39 -3.257 -3.824 -5.056 1.00 1.73 C ATOM 606 CD2 TYR A 39 -2.545 -4.223 -7.336 1.00 2.78 C ATOM 607 CE1 TYR A 39 -4.262 -4.783 -5.201 1.00 1.74 C ATOM 608 CE2 TYR A 39 -3.551 -5.182 -7.484 1.00 2.91 C ATOM 609 CZ TYR A 39 -4.411 -5.462 -6.415 1.00 1.47 C ATOM 610 OH TYR A 39 -5.405 -6.409 -6.557 1.00 1.63 O ATOM 0 H TYR A 39 -3.457 -1.651 -7.162 1.00 0.84 H new ATOM 0 HA TYR A 39 -2.037 -0.903 -4.680 1.00 0.83 H new ATOM 0 HB2 TYR A 39 -0.692 -2.474 -6.858 1.00 1.04 H new ATOM 0 HB3 TYR A 39 -0.677 -2.742 -5.127 1.00 1.04 H new ATOM 0 HD1 TYR A 39 -3.144 -3.297 -4.120 1.00 1.73 H new ATOM 0 HD2 TYR A 39 -1.881 -4.005 -8.160 1.00 2.78 H new ATOM 0 HE1 TYR A 39 -4.924 -5.000 -4.376 1.00 1.74 H new ATOM 0 HE2 TYR A 39 -3.665 -5.706 -8.421 1.00 2.91 H new ATOM 0 HH TYR A 39 -6.164 -6.175 -5.984 1.00 1.63 H new ATOM 620 N ARG A 40 -1.312 0.293 -7.617 1.00 0.81 N ATOM 621 CA ARG A 40 -0.469 1.310 -8.296 1.00 0.80 C ATOM 622 C ARG A 40 -0.750 2.694 -7.693 1.00 0.74 C ATOM 623 O ARG A 40 0.157 3.462 -7.426 1.00 0.73 O ATOM 624 CB ARG A 40 -0.800 1.302 -9.793 1.00 0.91 C ATOM 625 CG ARG A 40 0.485 1.144 -10.624 1.00 0.92 C ATOM 626 CD ARG A 40 1.463 2.291 -10.326 1.00 1.26 C ATOM 627 NE ARG A 40 1.410 3.307 -11.434 1.00 2.30 N ATOM 628 CZ ARG A 40 1.586 2.983 -12.698 1.00 2.81 C ATOM 629 NH1 ARG A 40 2.007 1.790 -13.048 1.00 3.06 N ATOM 630 NH2 ARG A 40 1.395 3.886 -13.620 1.00 3.99 N ATOM 0 H ARG A 40 -2.068 -0.092 -8.183 1.00 0.81 H new ATOM 0 HA ARG A 40 0.587 1.079 -8.158 1.00 0.80 H new ATOM 0 HB2 ARG A 40 -1.488 0.486 -10.016 1.00 0.91 H new ATOM 0 HB3 ARG A 40 -1.306 2.228 -10.065 1.00 0.91 H new ATOM 0 HG2 ARG A 40 0.957 0.188 -10.397 1.00 0.92 H new ATOM 0 HG3 ARG A 40 0.239 1.134 -11.686 1.00 0.92 H new ATOM 0 HD2 ARG A 40 1.208 2.761 -9.376 1.00 1.26 H new ATOM 0 HD3 ARG A 40 2.476 1.901 -10.226 1.00 1.26 H new ATOM 0 HE ARG A 40 1.231 4.283 -11.197 1.00 2.30 H new ATOM 0 HH11 ARG A 40 2.206 1.089 -12.334 1.00 3.06 H new ATOM 0 HH12 ARG A 40 2.135 1.564 -14.034 1.00 3.06 H new ATOM 0 HH21 ARG A 40 1.113 4.830 -13.358 1.00 3.99 H new ATOM 0 HH22 ARG A 40 1.528 3.648 -14.603 1.00 3.99 H new ATOM 644 N LYS A 41 -2.000 3.012 -7.479 1.00 0.76 N ATOM 645 CA LYS A 41 -2.358 4.340 -6.901 1.00 0.74 C ATOM 646 C LYS A 41 -2.030 4.379 -5.404 1.00 0.68 C ATOM 647 O LYS A 41 -1.489 5.351 -4.910 1.00 0.66 O ATOM 648 CB LYS A 41 -3.855 4.591 -7.096 1.00 0.81 C ATOM 649 CG LYS A 41 -4.091 5.235 -8.465 1.00 1.39 C ATOM 650 CD LYS A 41 -3.692 6.711 -8.410 1.00 2.11 C ATOM 651 CE LYS A 41 -3.635 7.279 -9.829 1.00 3.07 C ATOM 652 NZ LYS A 41 -3.526 8.765 -9.768 1.00 4.25 N ATOM 0 H LYS A 41 -2.793 2.404 -7.682 1.00 0.76 H new ATOM 0 HA LYS A 41 -1.780 5.112 -7.410 1.00 0.74 H new ATOM 0 HB2 LYS A 41 -4.404 3.652 -7.024 1.00 0.81 H new ATOM 0 HB3 LYS A 41 -4.231 5.242 -6.307 1.00 0.81 H new ATOM 0 HG2 LYS A 41 -3.508 4.718 -9.227 1.00 1.39 H new ATOM 0 HG3 LYS A 41 -5.140 5.141 -8.747 1.00 1.39 H new ATOM 0 HD2 LYS A 41 -4.411 7.271 -7.812 1.00 2.11 H new ATOM 0 HD3 LYS A 41 -2.722 6.818 -7.925 1.00 2.11 H new ATOM 0 HE2 LYS A 41 -2.781 6.863 -10.364 1.00 3.07 H new ATOM 0 HE3 LYS A 41 -4.529 6.992 -10.383 1.00 3.07 H new ATOM 0 HZ1 LYS A 41 -3.487 9.150 -10.733 1.00 4.25 H new ATOM 0 HZ2 LYS A 41 -4.354 9.154 -9.273 1.00 4.25 H new ATOM 0 HZ3 LYS A 41 -2.661 9.029 -9.255 1.00 4.25 H new ATOM 666 N ALA A 42 -2.359 3.340 -4.674 1.00 0.69 N ATOM 667 CA ALA A 42 -2.069 3.336 -3.206 1.00 0.69 C ATOM 668 C ALA A 42 -0.561 3.443 -2.974 1.00 0.66 C ATOM 669 O ALA A 42 -0.094 4.351 -2.322 1.00 0.93 O ATOM 670 CB ALA A 42 -2.587 2.042 -2.573 1.00 0.73 C ATOM 0 H ALA A 42 -2.813 2.499 -5.029 1.00 0.69 H new ATOM 0 HA ALA A 42 -2.570 4.189 -2.747 1.00 0.69 H new ATOM 0 HB1 ALA A 42 -2.371 2.048 -1.505 1.00 0.73 H new ATOM 0 HB2 ALA A 42 -3.664 1.968 -2.726 1.00 0.73 H new ATOM 0 HB3 ALA A 42 -2.095 1.187 -3.038 1.00 0.73 H new ATOM 676 N ALA A 43 0.199 2.516 -3.500 1.00 0.60 N ATOM 677 CA ALA A 43 1.684 2.540 -3.313 1.00 0.62 C ATOM 678 C ALA A 43 2.266 3.885 -3.764 1.00 0.58 C ATOM 679 O ALA A 43 3.311 4.297 -3.297 1.00 0.59 O ATOM 680 CB ALA A 43 2.312 1.416 -4.136 1.00 0.70 C ATOM 0 H ALA A 43 -0.149 1.735 -4.057 1.00 0.60 H new ATOM 0 HA ALA A 43 1.907 2.401 -2.255 1.00 0.62 H new ATOM 0 HB1 ALA A 43 3.394 1.429 -4.004 1.00 0.70 H new ATOM 0 HB2 ALA A 43 1.917 0.456 -3.803 1.00 0.70 H new ATOM 0 HB3 ALA A 43 2.074 1.560 -5.190 1.00 0.70 H new ATOM 686 N SER A 44 1.611 4.565 -4.672 1.00 0.58 N ATOM 687 CA SER A 44 2.142 5.877 -5.149 1.00 0.57 C ATOM 688 C SER A 44 2.083 6.906 -4.013 1.00 0.45 C ATOM 689 O SER A 44 2.978 7.715 -3.852 1.00 0.45 O ATOM 690 CB SER A 44 1.307 6.366 -6.339 1.00 0.69 C ATOM 691 OG SER A 44 0.112 6.979 -5.871 1.00 2.50 O ATOM 0 H SER A 44 0.735 4.269 -5.102 1.00 0.58 H new ATOM 0 HA SER A 44 3.179 5.754 -5.463 1.00 0.57 H new ATOM 0 HB2 SER A 44 1.883 7.077 -6.931 1.00 0.69 H new ATOM 0 HB3 SER A 44 1.065 5.529 -6.993 1.00 0.69 H new ATOM 0 HG SER A 44 -0.601 6.309 -5.819 1.00 2.50 H new ATOM 697 N VAL A 45 1.028 6.890 -3.235 1.00 0.45 N ATOM 698 CA VAL A 45 0.897 7.876 -2.118 1.00 0.40 C ATOM 699 C VAL A 45 1.681 7.405 -0.875 1.00 0.35 C ATOM 700 O VAL A 45 2.103 8.222 -0.077 1.00 0.52 O ATOM 701 CB VAL A 45 -0.595 8.074 -1.788 1.00 0.50 C ATOM 702 CG1 VAL A 45 -1.240 6.720 -1.508 1.00 0.52 C ATOM 703 CG2 VAL A 45 -0.763 8.985 -0.560 1.00 0.52 C ATOM 0 H VAL A 45 0.251 6.235 -3.326 1.00 0.45 H new ATOM 0 HA VAL A 45 1.322 8.830 -2.429 1.00 0.40 H new ATOM 0 HB VAL A 45 -1.081 8.546 -2.642 1.00 0.50 H new ATOM 0 HG11 VAL A 45 -2.295 6.861 -1.275 1.00 0.52 H new ATOM 0 HG12 VAL A 45 -1.145 6.083 -2.387 1.00 0.52 H new ATOM 0 HG13 VAL A 45 -0.741 6.247 -0.662 1.00 0.52 H new ATOM 0 HG21 VAL A 45 -1.824 9.112 -0.344 1.00 0.52 H new ATOM 0 HG22 VAL A 45 -0.269 8.532 0.300 1.00 0.52 H new ATOM 0 HG23 VAL A 45 -0.315 9.958 -0.764 1.00 0.52 H new ATOM 713 N ILE A 46 1.903 6.114 -0.700 1.00 0.39 N ATOM 714 CA ILE A 46 2.689 5.667 0.508 1.00 0.47 C ATOM 715 C ILE A 46 4.191 5.798 0.209 1.00 0.45 C ATOM 716 O ILE A 46 5.002 5.864 1.113 1.00 0.69 O ATOM 717 CB ILE A 46 2.402 4.200 0.951 1.00 0.74 C ATOM 718 CG1 ILE A 46 1.213 3.562 0.207 1.00 1.26 C ATOM 719 CG2 ILE A 46 2.111 4.184 2.455 1.00 2.18 C ATOM 720 CD1 ILE A 46 -0.100 4.262 0.577 1.00 1.61 C ATOM 0 H ILE A 46 1.585 5.370 -1.321 1.00 0.39 H new ATOM 0 HA ILE A 46 2.375 6.312 1.328 1.00 0.47 H new ATOM 0 HB ILE A 46 3.287 3.612 0.707 1.00 0.74 H new ATOM 0 HG12 ILE A 46 1.374 3.627 -0.869 1.00 1.26 H new ATOM 0 HG13 ILE A 46 1.148 2.503 0.456 1.00 1.26 H new ATOM 0 HG21 ILE A 46 1.909 3.162 2.776 1.00 2.18 H new ATOM 0 HG22 ILE A 46 2.974 4.570 2.997 1.00 2.18 H new ATOM 0 HG23 ILE A 46 1.242 4.808 2.664 1.00 2.18 H new ATOM 0 HD11 ILE A 46 -0.925 3.795 0.040 1.00 1.61 H new ATOM 0 HD12 ILE A 46 -0.269 4.174 1.650 1.00 1.61 H new ATOM 0 HD13 ILE A 46 -0.040 5.316 0.304 1.00 1.61 H new ATOM 732 N ALA A 47 4.569 5.832 -1.047 1.00 0.68 N ATOM 733 CA ALA A 47 6.015 5.955 -1.390 1.00 0.79 C ATOM 734 C ALA A 47 6.504 7.341 -0.973 1.00 0.62 C ATOM 735 O ALA A 47 7.578 7.486 -0.419 1.00 0.64 O ATOM 736 CB ALA A 47 6.202 5.759 -2.891 1.00 1.14 C ATOM 0 H ALA A 47 3.937 5.780 -1.846 1.00 0.68 H new ATOM 0 HA ALA A 47 6.591 5.194 -0.864 1.00 0.79 H new ATOM 0 HB1 ALA A 47 7.259 5.849 -3.141 1.00 1.14 H new ATOM 0 HB2 ALA A 47 5.845 4.769 -3.176 1.00 1.14 H new ATOM 0 HB3 ALA A 47 5.636 6.518 -3.430 1.00 1.14 H new ATOM 742 N LYS A 48 5.709 8.354 -1.203 1.00 0.63 N ATOM 743 CA LYS A 48 6.107 9.729 -0.783 1.00 0.70 C ATOM 744 C LYS A 48 6.093 9.783 0.750 1.00 0.66 C ATOM 745 O LYS A 48 6.806 10.551 1.365 1.00 0.78 O ATOM 746 CB LYS A 48 5.113 10.748 -1.346 1.00 1.00 C ATOM 747 CG LYS A 48 5.777 12.125 -1.420 1.00 2.30 C ATOM 748 CD LYS A 48 4.700 13.210 -1.446 1.00 3.24 C ATOM 749 CE LYS A 48 4.306 13.508 -2.894 1.00 3.24 C ATOM 750 NZ LYS A 48 3.549 12.351 -3.452 1.00 3.80 N ATOM 0 H LYS A 48 4.801 8.287 -1.664 1.00 0.63 H new ATOM 0 HA LYS A 48 7.102 9.966 -1.159 1.00 0.70 H new ATOM 0 HB2 LYS A 48 4.782 10.439 -2.337 1.00 1.00 H new ATOM 0 HB3 LYS A 48 4.226 10.794 -0.714 1.00 1.00 H new ATOM 0 HG2 LYS A 48 6.434 12.270 -0.562 1.00 2.30 H new ATOM 0 HG3 LYS A 48 6.399 12.193 -2.313 1.00 2.30 H new ATOM 0 HD2 LYS A 48 3.827 12.884 -0.881 1.00 3.24 H new ATOM 0 HD3 LYS A 48 5.070 14.116 -0.966 1.00 3.24 H new ATOM 0 HE2 LYS A 48 3.696 14.410 -2.938 1.00 3.24 H new ATOM 0 HE3 LYS A 48 5.197 13.696 -3.493 1.00 3.24 H new ATOM 0 HZ1 LYS A 48 2.850 12.694 -4.142 1.00 3.80 H new ATOM 0 HZ2 LYS A 48 4.209 11.699 -3.922 1.00 3.80 H new ATOM 0 HZ3 LYS A 48 3.059 11.852 -2.682 1.00 3.80 H new ATOM 764 N TYR A 49 5.291 8.946 1.366 1.00 0.73 N ATOM 765 CA TYR A 49 5.212 8.892 2.856 1.00 1.01 C ATOM 766 C TYR A 49 6.620 8.630 3.422 1.00 0.98 C ATOM 767 O TYR A 49 7.448 8.074 2.727 1.00 1.05 O ATOM 768 CB TYR A 49 4.297 7.693 3.228 1.00 1.57 C ATOM 769 CG TYR A 49 3.169 8.019 4.205 1.00 1.32 C ATOM 770 CD1 TYR A 49 2.992 9.295 4.756 1.00 1.51 C ATOM 771 CD2 TYR A 49 2.270 6.999 4.535 1.00 2.81 C ATOM 772 CE1 TYR A 49 1.925 9.547 5.626 1.00 1.42 C ATOM 773 CE2 TYR A 49 1.206 7.247 5.410 1.00 2.97 C ATOM 774 CZ TYR A 49 1.031 8.523 5.954 1.00 1.55 C ATOM 775 OH TYR A 49 -0.022 8.771 6.812 1.00 1.92 O ATOM 0 H TYR A 49 4.678 8.287 0.887 1.00 0.73 H new ATOM 0 HA TYR A 49 4.822 9.826 3.259 1.00 1.01 H new ATOM 0 HB2 TYR A 49 3.860 7.292 2.314 1.00 1.57 H new ATOM 0 HB3 TYR A 49 4.914 6.905 3.659 1.00 1.57 H new ATOM 0 HD1 TYR A 49 3.682 10.088 4.508 1.00 1.51 H new ATOM 0 HD2 TYR A 49 2.398 6.014 4.112 1.00 2.81 H new ATOM 0 HE1 TYR A 49 1.792 10.534 6.045 1.00 1.42 H new ATOM 0 HE2 TYR A 49 0.520 6.453 5.665 1.00 2.97 H new ATOM 0 HH TYR A 49 -0.864 8.749 6.311 1.00 1.92 H new ATOM 785 N PRO A 50 6.855 8.974 4.679 1.00 1.11 N ATOM 786 CA PRO A 50 8.152 8.692 5.297 1.00 1.28 C ATOM 787 C PRO A 50 8.305 7.169 5.461 1.00 1.51 C ATOM 788 O PRO A 50 9.370 6.692 5.796 1.00 1.77 O ATOM 789 CB PRO A 50 8.110 9.389 6.664 1.00 1.46 C ATOM 790 CG PRO A 50 6.710 10.029 6.817 1.00 1.42 C ATOM 791 CD PRO A 50 5.896 9.657 5.569 1.00 1.32 C ATOM 0 HA PRO A 50 8.994 9.046 4.702 1.00 1.28 H new ATOM 0 HB2 PRO A 50 8.294 8.673 7.465 1.00 1.46 H new ATOM 0 HB3 PRO A 50 8.888 10.149 6.731 1.00 1.46 H new ATOM 0 HG2 PRO A 50 6.218 9.665 7.719 1.00 1.42 H new ATOM 0 HG3 PRO A 50 6.791 11.112 6.914 1.00 1.42 H new ATOM 0 HD2 PRO A 50 5.060 9.006 5.823 1.00 1.32 H new ATOM 0 HD3 PRO A 50 5.477 10.543 5.092 1.00 1.32 H new ATOM 799 N HIS A 51 7.239 6.399 5.223 1.00 1.50 N ATOM 800 CA HIS A 51 7.307 4.911 5.351 1.00 1.76 C ATOM 801 C HIS A 51 7.221 4.510 6.823 1.00 1.70 C ATOM 802 O HIS A 51 7.619 5.252 7.696 1.00 2.35 O ATOM 803 CB HIS A 51 8.582 4.342 4.720 1.00 2.17 C ATOM 804 CG HIS A 51 8.830 4.988 3.381 1.00 1.88 C ATOM 805 ND1 HIS A 51 9.656 6.015 2.997 1.00 2.57 N flip ATOM 806 CD2 HIS A 51 8.178 4.575 2.231 1.00 3.01 C flip ATOM 807 CE1 HIS A 51 9.520 6.239 1.631 1.00 3.32 C flip ATOM 808 NE2 HIS A 51 8.618 5.344 1.218 1.00 3.39 N flip ATOM 0 H HIS A 51 6.326 6.758 4.944 1.00 1.50 H new ATOM 0 HA HIS A 51 6.459 4.491 4.810 1.00 1.76 H new ATOM 0 HB2 HIS A 51 9.432 4.516 5.379 1.00 2.17 H new ATOM 0 HB3 HIS A 51 8.487 3.263 4.600 1.00 2.17 H new ATOM 0 HD1 HIS A 51 10.275 6.535 3.619 1.00 2.57 H new ATOM 0 HD2 HIS A 51 7.450 3.781 2.160 1.00 3.01 H new ATOM 0 HE1 HIS A 51 10.033 6.977 1.033 1.00 3.32 H new ATOM 816 N LYS A 52 6.680 3.335 7.073 1.00 1.33 N ATOM 817 CA LYS A 52 6.490 2.787 8.460 1.00 1.32 C ATOM 818 C LYS A 52 5.180 3.324 9.039 1.00 1.30 C ATOM 819 O LYS A 52 4.289 2.568 9.369 1.00 2.63 O ATOM 820 CB LYS A 52 7.652 3.153 9.398 1.00 1.46 C ATOM 821 CG LYS A 52 7.519 2.361 10.701 1.00 2.09 C ATOM 822 CD LYS A 52 8.722 2.651 11.601 1.00 2.72 C ATOM 823 CE LYS A 52 8.420 3.862 12.486 1.00 3.08 C ATOM 824 NZ LYS A 52 9.408 3.922 13.601 1.00 4.09 N ATOM 0 H LYS A 52 6.349 2.709 6.339 1.00 1.33 H new ATOM 0 HA LYS A 52 6.461 1.700 8.385 1.00 1.32 H new ATOM 0 HB2 LYS A 52 8.605 2.930 8.919 1.00 1.46 H new ATOM 0 HB3 LYS A 52 7.643 4.223 9.607 1.00 1.46 H new ATOM 0 HG2 LYS A 52 6.595 2.634 11.212 1.00 2.09 H new ATOM 0 HG3 LYS A 52 7.461 1.294 10.486 1.00 2.09 H new ATOM 0 HD2 LYS A 52 8.944 1.782 12.220 1.00 2.72 H new ATOM 0 HD3 LYS A 52 9.606 2.843 10.993 1.00 2.72 H new ATOM 0 HE2 LYS A 52 8.466 4.777 11.896 1.00 3.08 H new ATOM 0 HE3 LYS A 52 7.408 3.790 12.886 1.00 3.08 H new ATOM 0 HZ1 LYS A 52 9.203 4.745 14.203 1.00 4.09 H new ATOM 0 HZ2 LYS A 52 9.344 3.053 14.169 1.00 4.09 H new ATOM 0 HZ3 LYS A 52 10.368 4.010 13.210 1.00 4.09 H new ATOM 838 N ILE A 53 5.067 4.626 9.161 1.00 1.87 N ATOM 839 CA ILE A 53 3.829 5.283 9.716 1.00 1.93 C ATOM 840 C ILE A 53 3.280 4.522 10.933 1.00 1.91 C ATOM 841 O ILE A 53 2.527 3.578 10.799 1.00 1.91 O ATOM 842 CB ILE A 53 2.741 5.405 8.628 1.00 2.10 C ATOM 843 CG1 ILE A 53 2.538 4.068 7.896 1.00 2.29 C ATOM 844 CG2 ILE A 53 3.151 6.484 7.614 1.00 2.71 C ATOM 845 CD1 ILE A 53 1.355 4.187 6.933 1.00 2.72 C ATOM 0 H ILE A 53 5.800 5.282 8.892 1.00 1.87 H new ATOM 0 HA ILE A 53 4.112 6.283 10.046 1.00 1.93 H new ATOM 0 HB ILE A 53 1.803 5.680 9.110 1.00 2.10 H new ATOM 0 HG12 ILE A 53 3.441 3.801 7.348 1.00 2.29 H new ATOM 0 HG13 ILE A 53 2.355 3.271 8.617 1.00 2.29 H new ATOM 0 HG21 ILE A 53 2.383 6.571 6.845 1.00 2.71 H new ATOM 0 HG22 ILE A 53 3.263 7.440 8.125 1.00 2.71 H new ATOM 0 HG23 ILE A 53 4.098 6.207 7.151 1.00 2.71 H new ATOM 0 HD11 ILE A 53 1.211 3.239 6.414 1.00 2.72 H new ATOM 0 HD12 ILE A 53 0.453 4.434 7.493 1.00 2.72 H new ATOM 0 HD13 ILE A 53 1.556 4.972 6.205 1.00 2.72 H new ATOM 857 N LYS A 54 3.658 4.938 12.115 1.00 2.35 N ATOM 858 CA LYS A 54 3.168 4.254 13.349 1.00 2.39 C ATOM 859 C LYS A 54 1.766 4.763 13.695 1.00 2.75 C ATOM 860 O LYS A 54 1.596 5.616 14.546 1.00 4.22 O ATOM 861 CB LYS A 54 4.121 4.550 14.512 1.00 3.03 C ATOM 862 CG LYS A 54 4.319 6.067 14.651 1.00 3.59 C ATOM 863 CD LYS A 54 4.208 6.469 16.123 1.00 3.69 C ATOM 864 CE LYS A 54 4.690 7.911 16.295 1.00 4.93 C ATOM 865 NZ LYS A 54 6.149 7.914 16.598 1.00 5.68 N ATOM 0 H LYS A 54 4.287 5.724 12.279 1.00 2.35 H new ATOM 0 HA LYS A 54 3.130 3.179 13.175 1.00 2.39 H new ATOM 0 HB2 LYS A 54 3.717 4.141 15.438 1.00 3.03 H new ATOM 0 HB3 LYS A 54 5.081 4.063 14.340 1.00 3.03 H new ATOM 0 HG2 LYS A 54 5.295 6.354 14.258 1.00 3.59 H new ATOM 0 HG3 LYS A 54 3.570 6.597 14.062 1.00 3.59 H new ATOM 0 HD2 LYS A 54 3.175 6.377 16.459 1.00 3.69 H new ATOM 0 HD3 LYS A 54 4.806 5.798 16.740 1.00 3.69 H new ATOM 0 HE2 LYS A 54 4.495 8.482 15.387 1.00 4.93 H new ATOM 0 HE3 LYS A 54 4.139 8.396 17.101 1.00 4.93 H new ATOM 0 HZ1 LYS A 54 6.477 8.894 16.715 1.00 5.68 H new ATOM 0 HZ2 LYS A 54 6.322 7.384 17.476 1.00 5.68 H new ATOM 0 HZ3 LYS A 54 6.667 7.467 15.815 1.00 5.68 H new ATOM 879 N SER A 55 0.760 4.243 13.037 1.00 2.13 N ATOM 880 CA SER A 55 -0.639 4.685 13.315 1.00 2.46 C ATOM 881 C SER A 55 -1.603 3.886 12.433 1.00 1.96 C ATOM 882 O SER A 55 -1.204 3.284 11.454 1.00 2.36 O ATOM 883 CB SER A 55 -0.775 6.181 13.008 1.00 3.25 C ATOM 884 OG SER A 55 -0.873 6.902 14.230 1.00 3.92 O ATOM 0 H SER A 55 0.849 3.528 12.316 1.00 2.13 H new ATOM 0 HA SER A 55 -0.878 4.513 14.365 1.00 2.46 H new ATOM 0 HB2 SER A 55 0.086 6.527 12.436 1.00 3.25 H new ATOM 0 HB3 SER A 55 -1.658 6.360 12.395 1.00 3.25 H new ATOM 0 HG SER A 55 -0.071 6.741 14.770 1.00 3.92 H new ATOM 890 N GLY A 56 -2.866 3.875 12.775 1.00 2.02 N ATOM 891 CA GLY A 56 -3.860 3.114 11.962 1.00 2.09 C ATOM 892 C GLY A 56 -4.586 4.065 11.006 1.00 1.66 C ATOM 893 O GLY A 56 -5.058 3.660 9.960 1.00 1.72 O ATOM 0 H GLY A 56 -3.252 4.362 13.584 1.00 2.02 H new ATOM 0 HA2 GLY A 56 -3.357 2.330 11.397 1.00 2.09 H new ATOM 0 HA3 GLY A 56 -4.580 2.623 12.617 1.00 2.09 H new ATOM 897 N ALA A 57 -4.679 5.325 11.356 1.00 1.51 N ATOM 898 CA ALA A 57 -5.374 6.304 10.468 1.00 1.31 C ATOM 899 C ALA A 57 -4.378 6.938 9.486 1.00 1.24 C ATOM 900 O ALA A 57 -4.666 7.952 8.879 1.00 1.60 O ATOM 901 CB ALA A 57 -6.009 7.402 11.324 1.00 1.43 C ATOM 0 H ALA A 57 -4.303 5.716 12.219 1.00 1.51 H new ATOM 0 HA ALA A 57 -6.144 5.781 9.901 1.00 1.31 H new ATOM 0 HB1 ALA A 57 -6.517 8.118 10.679 1.00 1.43 H new ATOM 0 HB2 ALA A 57 -6.729 6.957 12.010 1.00 1.43 H new ATOM 0 HB3 ALA A 57 -5.233 7.914 11.894 1.00 1.43 H new ATOM 907 N GLU A 58 -3.212 6.354 9.319 1.00 1.05 N ATOM 908 CA GLU A 58 -2.213 6.930 8.372 1.00 1.19 C ATOM 909 C GLU A 58 -2.595 6.548 6.942 1.00 1.01 C ATOM 910 O GLU A 58 -2.750 7.397 6.085 1.00 0.93 O ATOM 911 CB GLU A 58 -0.823 6.376 8.695 1.00 1.42 C ATOM 912 CG GLU A 58 -0.329 6.970 10.014 1.00 2.02 C ATOM 913 CD GLU A 58 0.448 8.259 9.735 1.00 2.15 C ATOM 914 OE1 GLU A 58 1.644 8.171 9.517 1.00 3.22 O ATOM 915 OE2 GLU A 58 -0.168 9.312 9.746 1.00 2.70 O ATOM 0 H GLU A 58 -2.914 5.505 9.799 1.00 1.05 H new ATOM 0 HA GLU A 58 -2.201 8.016 8.470 1.00 1.19 H new ATOM 0 HB2 GLU A 58 -0.861 5.289 8.765 1.00 1.42 H new ATOM 0 HB3 GLU A 58 -0.128 6.619 7.892 1.00 1.42 H new ATOM 0 HG2 GLU A 58 -1.174 7.177 10.671 1.00 2.02 H new ATOM 0 HG3 GLU A 58 0.309 6.253 10.532 1.00 2.02 H new ATOM 922 N ALA A 59 -2.751 5.273 6.680 1.00 1.00 N ATOM 923 CA ALA A 59 -3.128 4.822 5.307 1.00 0.90 C ATOM 924 C ALA A 59 -4.490 5.413 4.935 1.00 0.92 C ATOM 925 O ALA A 59 -4.724 5.788 3.801 1.00 0.92 O ATOM 926 CB ALA A 59 -3.204 3.293 5.274 1.00 1.01 C ATOM 0 H ALA A 59 -2.633 4.524 7.362 1.00 1.00 H new ATOM 0 HA ALA A 59 -2.378 5.161 4.592 1.00 0.90 H new ATOM 0 HB1 ALA A 59 -3.479 2.964 4.272 1.00 1.01 H new ATOM 0 HB2 ALA A 59 -2.233 2.875 5.540 1.00 1.01 H new ATOM 0 HB3 ALA A 59 -3.954 2.951 5.987 1.00 1.01 H new ATOM 932 N LYS A 60 -5.386 5.506 5.887 1.00 1.07 N ATOM 933 CA LYS A 60 -6.732 6.083 5.601 1.00 1.19 C ATOM 934 C LYS A 60 -6.567 7.545 5.184 1.00 1.18 C ATOM 935 O LYS A 60 -7.300 8.053 4.357 1.00 1.27 O ATOM 936 CB LYS A 60 -7.601 6.002 6.858 1.00 1.41 C ATOM 937 CG LYS A 60 -8.318 4.651 6.900 1.00 2.10 C ATOM 938 CD LYS A 60 -8.431 4.174 8.351 1.00 3.02 C ATOM 939 CE LYS A 60 -9.625 4.853 9.029 1.00 3.25 C ATOM 940 NZ LYS A 60 -9.137 5.946 9.917 1.00 4.51 N ATOM 0 H LYS A 60 -5.241 5.206 6.851 1.00 1.07 H new ATOM 0 HA LYS A 60 -7.211 5.523 4.798 1.00 1.19 H new ATOM 0 HB2 LYS A 60 -6.984 6.125 7.748 1.00 1.41 H new ATOM 0 HB3 LYS A 60 -8.330 6.812 6.861 1.00 1.41 H new ATOM 0 HG2 LYS A 60 -9.310 4.741 6.458 1.00 2.10 H new ATOM 0 HG3 LYS A 60 -7.770 3.918 6.307 1.00 2.10 H new ATOM 0 HD2 LYS A 60 -8.553 3.091 8.379 1.00 3.02 H new ATOM 0 HD3 LYS A 60 -7.514 4.406 8.892 1.00 3.02 H new ATOM 0 HE2 LYS A 60 -10.303 5.256 8.277 1.00 3.25 H new ATOM 0 HE3 LYS A 60 -10.190 4.124 9.609 1.00 3.25 H new ATOM 0 HZ1 LYS A 60 -9.948 6.407 10.377 1.00 4.51 H new ATOM 0 HZ2 LYS A 60 -8.507 5.549 10.643 1.00 4.51 H new ATOM 0 HZ3 LYS A 60 -8.616 6.646 9.352 1.00 4.51 H new ATOM 954 N LYS A 61 -5.595 8.216 5.748 1.00 1.21 N ATOM 955 CA LYS A 61 -5.352 9.643 5.391 1.00 1.33 C ATOM 956 C LYS A 61 -4.871 9.718 3.939 1.00 1.15 C ATOM 957 O LYS A 61 -5.121 10.684 3.246 1.00 1.24 O ATOM 958 CB LYS A 61 -4.280 10.220 6.324 1.00 1.55 C ATOM 959 CG LYS A 61 -4.006 11.686 5.967 1.00 1.33 C ATOM 960 CD LYS A 61 -3.363 12.390 7.163 1.00 1.67 C ATOM 961 CE LYS A 61 -1.858 12.113 7.169 1.00 2.32 C ATOM 962 NZ LYS A 61 -1.228 12.817 8.321 1.00 3.23 N ATOM 0 H LYS A 61 -4.956 7.832 6.445 1.00 1.21 H new ATOM 0 HA LYS A 61 -6.271 10.218 5.500 1.00 1.33 H new ATOM 0 HB2 LYS A 61 -4.610 10.145 7.360 1.00 1.55 H new ATOM 0 HB3 LYS A 61 -3.362 9.639 6.239 1.00 1.55 H new ATOM 0 HG2 LYS A 61 -3.347 11.743 5.100 1.00 1.33 H new ATOM 0 HG3 LYS A 61 -4.936 12.185 5.694 1.00 1.33 H new ATOM 0 HD2 LYS A 61 -3.546 13.463 7.108 1.00 1.67 H new ATOM 0 HD3 LYS A 61 -3.812 12.037 8.091 1.00 1.67 H new ATOM 0 HE2 LYS A 61 -1.675 11.041 7.240 1.00 2.32 H new ATOM 0 HE3 LYS A 61 -1.411 12.451 6.234 1.00 2.32 H new ATOM 0 HZ1 LYS A 61 -0.205 12.629 8.325 1.00 3.23 H new ATOM 0 HZ2 LYS A 61 -1.392 13.840 8.234 1.00 3.23 H new ATOM 0 HZ3 LYS A 61 -1.647 12.474 9.209 1.00 3.23 H new ATOM 976 N LEU A 62 -4.180 8.705 3.483 1.00 1.00 N ATOM 977 CA LEU A 62 -3.670 8.705 2.080 1.00 0.98 C ATOM 978 C LEU A 62 -4.855 8.515 1.107 1.00 1.18 C ATOM 979 O LEU A 62 -5.468 7.465 1.114 1.00 1.46 O ATOM 980 CB LEU A 62 -2.681 7.548 1.902 1.00 1.03 C ATOM 981 CG LEU A 62 -1.598 7.611 2.987 1.00 1.04 C ATOM 982 CD1 LEU A 62 -0.671 6.400 2.847 1.00 1.23 C ATOM 983 CD2 LEU A 62 -0.784 8.907 2.843 1.00 0.98 C ATOM 0 H LEU A 62 -3.946 7.874 4.026 1.00 1.00 H new ATOM 0 HA LEU A 62 -3.171 9.651 1.871 1.00 0.98 H new ATOM 0 HB2 LEU A 62 -3.209 6.596 1.958 1.00 1.03 H new ATOM 0 HB3 LEU A 62 -2.222 7.600 0.915 1.00 1.03 H new ATOM 0 HG LEU A 62 -2.070 7.599 3.969 1.00 1.04 H new ATOM 0 HD11 LEU A 62 0.100 6.441 3.616 1.00 1.23 H new ATOM 0 HD12 LEU A 62 -1.250 5.484 2.962 1.00 1.23 H new ATOM 0 HD13 LEU A 62 -0.203 6.412 1.863 1.00 1.23 H new ATOM 0 HD21 LEU A 62 -0.018 8.943 3.617 1.00 0.98 H new ATOM 0 HD22 LEU A 62 -0.310 8.932 1.862 1.00 0.98 H new ATOM 0 HD23 LEU A 62 -1.446 9.766 2.948 1.00 0.98 H new ATOM 995 N PRO A 63 -5.165 9.517 0.293 1.00 1.24 N ATOM 996 CA PRO A 63 -6.289 9.408 -0.658 1.00 1.55 C ATOM 997 C PRO A 63 -5.979 8.358 -1.731 1.00 1.61 C ATOM 998 O PRO A 63 -5.000 8.466 -2.447 1.00 2.22 O ATOM 999 CB PRO A 63 -6.411 10.803 -1.294 1.00 1.76 C ATOM 1000 CG PRO A 63 -5.246 11.669 -0.756 1.00 1.66 C ATOM 1001 CD PRO A 63 -4.453 10.817 0.245 1.00 1.27 C ATOM 0 HA PRO A 63 -7.212 9.099 -0.168 1.00 1.55 H new ATOM 0 HB2 PRO A 63 -6.365 10.733 -2.381 1.00 1.76 H new ATOM 0 HB3 PRO A 63 -7.371 11.255 -1.044 1.00 1.76 H new ATOM 0 HG2 PRO A 63 -4.603 11.995 -1.574 1.00 1.66 H new ATOM 0 HG3 PRO A 63 -5.629 12.568 -0.273 1.00 1.66 H new ATOM 0 HD2 PRO A 63 -3.420 10.689 -0.077 1.00 1.27 H new ATOM 0 HD3 PRO A 63 -4.424 11.288 1.228 1.00 1.27 H new ATOM 1009 N GLY A 64 -6.809 7.352 -1.852 1.00 2.00 N ATOM 1010 CA GLY A 64 -6.570 6.302 -2.886 1.00 2.16 C ATOM 1011 C GLY A 64 -6.251 4.960 -2.219 1.00 1.86 C ATOM 1012 O GLY A 64 -6.438 3.911 -2.808 1.00 2.11 O ATOM 0 H GLY A 64 -7.641 7.214 -1.279 1.00 2.00 H new ATOM 0 HA2 GLY A 64 -7.450 6.200 -3.520 1.00 2.16 H new ATOM 0 HA3 GLY A 64 -5.744 6.600 -3.532 1.00 2.16 H new ATOM 1016 N VAL A 65 -5.767 4.980 -1.002 1.00 1.58 N ATOM 1017 CA VAL A 65 -5.433 3.697 -0.305 1.00 1.60 C ATOM 1018 C VAL A 65 -6.655 3.222 0.483 1.00 1.92 C ATOM 1019 O VAL A 65 -7.024 3.809 1.482 1.00 2.58 O ATOM 1020 CB VAL A 65 -4.255 3.895 0.665 1.00 1.65 C ATOM 1021 CG1 VAL A 65 -3.611 2.539 0.959 1.00 1.90 C ATOM 1022 CG2 VAL A 65 -3.195 4.818 0.051 1.00 1.76 C ATOM 0 H VAL A 65 -5.589 5.826 -0.461 1.00 1.58 H new ATOM 0 HA VAL A 65 -5.151 2.955 -1.053 1.00 1.60 H new ATOM 0 HB VAL A 65 -4.634 4.347 1.582 1.00 1.65 H new ATOM 0 HG11 VAL A 65 -2.776 2.674 1.646 1.00 1.90 H new ATOM 0 HG12 VAL A 65 -4.349 1.876 1.411 1.00 1.90 H new ATOM 0 HG13 VAL A 65 -3.249 2.099 0.030 1.00 1.90 H new ATOM 0 HG21 VAL A 65 -2.371 4.944 0.754 1.00 1.76 H new ATOM 0 HG22 VAL A 65 -2.820 4.377 -0.873 1.00 1.76 H new ATOM 0 HG23 VAL A 65 -3.640 5.789 -0.165 1.00 1.76 H new ATOM 1032 N GLY A 66 -7.286 2.163 0.038 1.00 1.94 N ATOM 1033 CA GLY A 66 -8.487 1.646 0.758 1.00 2.47 C ATOM 1034 C GLY A 66 -8.958 0.342 0.112 1.00 2.73 C ATOM 1035 O GLY A 66 -8.169 -0.440 -0.377 1.00 4.08 O ATOM 0 H GLY A 66 -7.020 1.635 -0.793 1.00 1.94 H new ATOM 0 HA2 GLY A 66 -8.248 1.477 1.808 1.00 2.47 H new ATOM 0 HA3 GLY A 66 -9.286 2.386 0.729 1.00 2.47 H new ATOM 1039 N THR A 67 -10.248 0.107 0.110 1.00 2.33 N ATOM 1040 CA THR A 67 -10.816 -1.145 -0.496 1.00 3.04 C ATOM 1041 C THR A 67 -10.077 -2.391 0.036 1.00 2.52 C ATOM 1042 O THR A 67 -10.451 -2.938 1.057 1.00 3.00 O ATOM 1043 CB THR A 67 -10.733 -1.078 -2.034 1.00 4.03 C ATOM 1044 OG1 THR A 67 -9.693 -0.193 -2.429 1.00 4.35 O ATOM 1045 CG2 THR A 67 -12.064 -0.581 -2.600 1.00 4.75 C ATOM 0 H THR A 67 -10.944 0.738 0.508 1.00 2.33 H new ATOM 0 HA THR A 67 -11.864 -1.225 -0.209 1.00 3.04 H new ATOM 0 HB THR A 67 -10.521 -2.075 -2.420 1.00 4.03 H new ATOM 0 HG1 THR A 67 -8.860 -0.446 -1.980 1.00 4.35 H new ATOM 0 HG21 THR A 67 -12.002 -0.535 -3.687 1.00 4.75 H new ATOM 0 HG22 THR A 67 -12.861 -1.266 -2.311 1.00 4.75 H new ATOM 0 HG23 THR A 67 -12.279 0.412 -2.206 1.00 4.75 H new ATOM 1053 N LYS A 68 -9.045 -2.850 -0.638 1.00 2.49 N ATOM 1054 CA LYS A 68 -8.311 -4.061 -0.157 1.00 2.14 C ATOM 1055 C LYS A 68 -6.832 -3.731 0.088 1.00 1.72 C ATOM 1056 O LYS A 68 -6.175 -4.374 0.884 1.00 1.70 O ATOM 1057 CB LYS A 68 -8.411 -5.168 -1.210 1.00 2.81 C ATOM 1058 CG LYS A 68 -9.881 -5.419 -1.555 1.00 2.55 C ATOM 1059 CD LYS A 68 -10.260 -4.616 -2.803 1.00 2.85 C ATOM 1060 CE LYS A 68 -10.116 -5.501 -4.042 1.00 4.33 C ATOM 1061 NZ LYS A 68 -10.519 -4.730 -5.252 1.00 5.63 N ATOM 0 H LYS A 68 -8.683 -2.437 -1.498 1.00 2.49 H new ATOM 0 HA LYS A 68 -8.760 -4.393 0.779 1.00 2.14 H new ATOM 0 HB2 LYS A 68 -7.861 -4.882 -2.106 1.00 2.81 H new ATOM 0 HB3 LYS A 68 -7.954 -6.083 -0.834 1.00 2.81 H new ATOM 0 HG2 LYS A 68 -10.048 -6.482 -1.730 1.00 2.55 H new ATOM 0 HG3 LYS A 68 -10.516 -5.130 -0.718 1.00 2.55 H new ATOM 0 HD2 LYS A 68 -11.285 -4.254 -2.718 1.00 2.85 H new ATOM 0 HD3 LYS A 68 -9.619 -3.739 -2.893 1.00 2.85 H new ATOM 0 HE2 LYS A 68 -9.085 -5.842 -4.141 1.00 4.33 H new ATOM 0 HE3 LYS A 68 -10.737 -6.391 -3.941 1.00 4.33 H new ATOM 0 HZ1 LYS A 68 -10.421 -5.331 -6.095 1.00 5.63 H new ATOM 0 HZ2 LYS A 68 -11.509 -4.426 -5.156 1.00 5.63 H new ATOM 0 HZ3 LYS A 68 -9.908 -3.894 -5.350 1.00 5.63 H new ATOM 1075 N ILE A 69 -6.301 -2.746 -0.594 1.00 1.50 N ATOM 1076 CA ILE A 69 -4.862 -2.387 -0.406 1.00 1.17 C ATOM 1077 C ILE A 69 -4.641 -1.893 1.024 1.00 1.02 C ATOM 1078 O ILE A 69 -3.659 -2.229 1.659 1.00 0.89 O ATOM 1079 CB ILE A 69 -4.455 -1.275 -1.382 1.00 0.92 C ATOM 1080 CG1 ILE A 69 -5.008 -1.579 -2.788 1.00 0.96 C ATOM 1081 CG2 ILE A 69 -2.925 -1.183 -1.441 1.00 1.05 C ATOM 1082 CD1 ILE A 69 -6.221 -0.685 -3.075 1.00 1.96 C ATOM 0 H ILE A 69 -6.803 -2.175 -1.274 1.00 1.50 H new ATOM 0 HA ILE A 69 -4.256 -3.273 -0.596 1.00 1.17 H new ATOM 0 HB ILE A 69 -4.866 -0.327 -1.036 1.00 0.92 H new ATOM 0 HG12 ILE A 69 -4.235 -1.409 -3.537 1.00 0.96 H new ATOM 0 HG13 ILE A 69 -5.294 -2.629 -2.857 1.00 0.96 H new ATOM 0 HG21 ILE A 69 -2.634 -0.393 -2.134 1.00 1.05 H new ATOM 0 HG22 ILE A 69 -2.536 -0.956 -0.449 1.00 1.05 H new ATOM 0 HG23 ILE A 69 -2.516 -2.134 -1.782 1.00 1.05 H new ATOM 0 HD11 ILE A 69 -6.607 -0.905 -4.070 1.00 1.96 H new ATOM 0 HD12 ILE A 69 -6.997 -0.876 -2.334 1.00 1.96 H new ATOM 0 HD13 ILE A 69 -5.921 0.362 -3.025 1.00 1.96 H new ATOM 1094 N ALA A 70 -5.546 -1.094 1.533 1.00 1.10 N ATOM 1095 CA ALA A 70 -5.396 -0.569 2.923 1.00 1.06 C ATOM 1096 C ALA A 70 -5.294 -1.732 3.917 1.00 1.05 C ATOM 1097 O ALA A 70 -4.788 -1.572 5.011 1.00 0.96 O ATOM 1098 CB ALA A 70 -6.604 0.300 3.274 1.00 1.26 C ATOM 0 H ALA A 70 -6.385 -0.782 1.043 1.00 1.10 H new ATOM 0 HA ALA A 70 -4.486 0.029 2.981 1.00 1.06 H new ATOM 0 HB1 ALA A 70 -6.494 0.683 4.289 1.00 1.26 H new ATOM 0 HB2 ALA A 70 -6.667 1.135 2.576 1.00 1.26 H new ATOM 0 HB3 ALA A 70 -7.513 -0.297 3.208 1.00 1.26 H new ATOM 1104 N GLU A 71 -5.763 -2.899 3.545 1.00 1.28 N ATOM 1105 CA GLU A 71 -5.681 -4.070 4.465 1.00 1.31 C ATOM 1106 C GLU A 71 -4.214 -4.475 4.628 1.00 0.99 C ATOM 1107 O GLU A 71 -3.765 -4.786 5.716 1.00 0.84 O ATOM 1108 CB GLU A 71 -6.473 -5.240 3.875 1.00 1.66 C ATOM 1109 CG GLU A 71 -6.699 -6.300 4.956 1.00 2.33 C ATOM 1110 CD GLU A 71 -7.979 -5.975 5.728 1.00 1.96 C ATOM 1111 OE1 GLU A 71 -9.042 -6.327 5.245 1.00 2.54 O ATOM 1112 OE2 GLU A 71 -7.873 -5.383 6.789 1.00 2.60 O ATOM 0 H GLU A 71 -6.199 -3.088 2.642 1.00 1.28 H new ATOM 0 HA GLU A 71 -6.100 -3.806 5.436 1.00 1.31 H new ATOM 0 HB2 GLU A 71 -7.430 -4.888 3.490 1.00 1.66 H new ATOM 0 HB3 GLU A 71 -5.931 -5.673 3.034 1.00 1.66 H new ATOM 0 HG2 GLU A 71 -6.776 -7.288 4.502 1.00 2.33 H new ATOM 0 HG3 GLU A 71 -5.848 -6.328 5.637 1.00 2.33 H new ATOM 1119 N LYS A 72 -3.467 -4.467 3.552 1.00 1.00 N ATOM 1120 CA LYS A 72 -2.024 -4.843 3.631 1.00 0.92 C ATOM 1121 C LYS A 72 -1.266 -3.769 4.414 1.00 0.66 C ATOM 1122 O LYS A 72 -0.303 -4.052 5.103 1.00 0.75 O ATOM 1123 CB LYS A 72 -1.444 -4.950 2.218 1.00 1.19 C ATOM 1124 CG LYS A 72 -2.106 -6.114 1.476 1.00 1.20 C ATOM 1125 CD LYS A 72 -3.228 -5.583 0.580 1.00 1.82 C ATOM 1126 CE LYS A 72 -3.403 -6.511 -0.624 1.00 2.52 C ATOM 1127 NZ LYS A 72 -4.380 -7.585 -0.285 1.00 2.85 N ATOM 0 H LYS A 72 -3.797 -4.215 2.620 1.00 1.00 H new ATOM 0 HA LYS A 72 -1.924 -5.804 4.136 1.00 0.92 H new ATOM 0 HB2 LYS A 72 -1.609 -4.019 1.675 1.00 1.19 H new ATOM 0 HB3 LYS A 72 -0.366 -5.104 2.267 1.00 1.19 H new ATOM 0 HG2 LYS A 72 -1.366 -6.642 0.874 1.00 1.20 H new ATOM 0 HG3 LYS A 72 -2.507 -6.832 2.191 1.00 1.20 H new ATOM 0 HD2 LYS A 72 -4.159 -5.521 1.143 1.00 1.82 H new ATOM 0 HD3 LYS A 72 -2.992 -4.574 0.243 1.00 1.82 H new ATOM 0 HE2 LYS A 72 -3.754 -5.944 -1.486 1.00 2.52 H new ATOM 0 HE3 LYS A 72 -2.445 -6.950 -0.901 1.00 2.52 H new ATOM 0 HZ1 LYS A 72 -4.500 -8.216 -1.103 1.00 2.85 H new ATOM 0 HZ2 LYS A 72 -4.027 -8.132 0.526 1.00 2.85 H new ATOM 0 HZ3 LYS A 72 -5.296 -7.157 -0.041 1.00 2.85 H new ATOM 1141 N ILE A 73 -1.704 -2.538 4.318 1.00 0.54 N ATOM 1142 CA ILE A 73 -1.027 -1.434 5.061 1.00 0.58 C ATOM 1143 C ILE A 73 -1.208 -1.681 6.561 1.00 0.72 C ATOM 1144 O ILE A 73 -0.290 -1.524 7.351 1.00 0.92 O ATOM 1145 CB ILE A 73 -1.657 -0.088 4.668 1.00 0.73 C ATOM 1146 CG1 ILE A 73 -1.710 0.054 3.136 1.00 0.82 C ATOM 1147 CG2 ILE A 73 -0.828 1.059 5.247 1.00 0.96 C ATOM 1148 CD1 ILE A 73 -0.302 -0.064 2.539 1.00 0.97 C ATOM 0 H ILE A 73 -2.504 -2.251 3.755 1.00 0.54 H new ATOM 0 HA ILE A 73 0.035 -1.407 4.816 1.00 0.58 H new ATOM 0 HB ILE A 73 -2.671 -0.051 5.067 1.00 0.73 H new ATOM 0 HG12 ILE A 73 -2.356 -0.716 2.715 1.00 0.82 H new ATOM 0 HG13 ILE A 73 -2.146 1.017 2.868 1.00 0.82 H new ATOM 0 HG21 ILE A 73 -1.278 2.011 4.966 1.00 0.96 H new ATOM 0 HG22 ILE A 73 -0.802 0.977 6.334 1.00 0.96 H new ATOM 0 HG23 ILE A 73 0.188 1.008 4.855 1.00 0.96 H new ATOM 0 HD11 ILE A 73 -0.357 0.039 1.455 1.00 0.97 H new ATOM 0 HD12 ILE A 73 0.333 0.723 2.946 1.00 0.97 H new ATOM 0 HD13 ILE A 73 0.119 -1.037 2.791 1.00 0.97 H new ATOM 1160 N ASP A 74 -2.388 -2.093 6.952 1.00 0.80 N ATOM 1161 CA ASP A 74 -2.649 -2.382 8.388 1.00 1.04 C ATOM 1162 C ASP A 74 -1.867 -3.633 8.789 1.00 0.93 C ATOM 1163 O ASP A 74 -1.480 -3.789 9.928 1.00 1.13 O ATOM 1164 CB ASP A 74 -4.145 -2.620 8.601 1.00 1.22 C ATOM 1165 CG ASP A 74 -4.873 -1.276 8.669 1.00 2.38 C ATOM 1166 OD1 ASP A 74 -4.592 -0.429 7.837 1.00 3.58 O ATOM 1167 OD2 ASP A 74 -5.699 -1.115 9.552 1.00 2.98 O ATOM 0 H ASP A 74 -3.184 -2.241 6.331 1.00 0.80 H new ATOM 0 HA ASP A 74 -2.333 -1.537 8.999 1.00 1.04 H new ATOM 0 HB2 ASP A 74 -4.547 -3.222 7.787 1.00 1.22 H new ATOM 0 HB3 ASP A 74 -4.307 -3.180 9.522 1.00 1.22 H new ATOM 1172 N GLU A 75 -1.617 -4.522 7.851 1.00 0.75 N ATOM 1173 CA GLU A 75 -0.839 -5.757 8.170 1.00 0.87 C ATOM 1174 C GLU A 75 0.547 -5.344 8.665 1.00 1.19 C ATOM 1175 O GLU A 75 1.123 -5.969 9.535 1.00 1.36 O ATOM 1176 CB GLU A 75 -0.700 -6.618 6.912 1.00 0.98 C ATOM 1177 CG GLU A 75 -0.648 -8.094 7.307 1.00 1.46 C ATOM 1178 CD GLU A 75 -2.066 -8.602 7.578 1.00 1.95 C ATOM 1179 OE1 GLU A 75 -2.766 -7.960 8.344 1.00 3.30 O ATOM 1180 OE2 GLU A 75 -2.426 -9.623 7.016 1.00 2.51 O ATOM 0 H GLU A 75 -1.920 -4.441 6.880 1.00 0.75 H new ATOM 0 HA GLU A 75 -1.354 -6.334 8.938 1.00 0.87 H new ATOM 0 HB2 GLU A 75 -1.541 -6.439 6.242 1.00 0.98 H new ATOM 0 HB3 GLU A 75 0.204 -6.344 6.369 1.00 0.98 H new ATOM 0 HG2 GLU A 75 -0.187 -8.678 6.510 1.00 1.46 H new ATOM 0 HG3 GLU A 75 -0.029 -8.222 8.195 1.00 1.46 H new ATOM 1187 N PHE A 76 1.069 -4.271 8.126 1.00 1.36 N ATOM 1188 CA PHE A 76 2.403 -3.772 8.564 1.00 1.80 C ATOM 1189 C PHE A 76 2.309 -3.351 10.022 1.00 1.89 C ATOM 1190 O PHE A 76 3.094 -3.762 10.856 1.00 2.08 O ATOM 1191 CB PHE A 76 2.800 -2.561 7.704 1.00 2.21 C ATOM 1192 CG PHE A 76 3.953 -2.925 6.797 1.00 2.33 C ATOM 1193 CD1 PHE A 76 5.114 -3.491 7.335 1.00 4.02 C ATOM 1194 CD2 PHE A 76 3.860 -2.692 5.420 1.00 2.45 C ATOM 1195 CE1 PHE A 76 6.183 -3.826 6.497 1.00 5.35 C ATOM 1196 CE2 PHE A 76 4.930 -3.028 4.581 1.00 3.53 C ATOM 1197 CZ PHE A 76 6.092 -3.594 5.119 1.00 4.94 C ATOM 0 H PHE A 76 0.622 -3.717 7.395 1.00 1.36 H new ATOM 0 HA PHE A 76 3.153 -4.555 8.451 1.00 1.80 H new ATOM 0 HB2 PHE A 76 1.948 -2.233 7.109 1.00 2.21 H new ATOM 0 HB3 PHE A 76 3.081 -1.726 8.346 1.00 2.21 H new ATOM 0 HD1 PHE A 76 5.185 -3.669 8.398 1.00 4.02 H new ATOM 0 HD2 PHE A 76 2.964 -2.254 5.005 1.00 2.45 H new ATOM 0 HE1 PHE A 76 7.079 -4.264 6.913 1.00 5.35 H new ATOM 0 HE2 PHE A 76 4.859 -2.850 3.518 1.00 3.53 H new ATOM 0 HZ PHE A 76 6.917 -3.851 4.472 1.00 4.94 H new ATOM 1207 N LEU A 77 1.359 -2.516 10.319 1.00 1.88 N ATOM 1208 CA LEU A 77 1.196 -2.027 11.715 1.00 2.16 C ATOM 1209 C LEU A 77 0.203 -2.908 12.487 1.00 2.07 C ATOM 1210 O LEU A 77 -0.347 -2.495 13.490 1.00 2.50 O ATOM 1211 CB LEU A 77 0.702 -0.583 11.661 1.00 2.36 C ATOM 1212 CG LEU A 77 1.652 0.238 10.775 1.00 2.40 C ATOM 1213 CD1 LEU A 77 0.851 1.238 9.949 1.00 3.00 C ATOM 1214 CD2 LEU A 77 2.655 0.975 11.656 1.00 3.66 C ATOM 0 H LEU A 77 0.682 -2.147 9.651 1.00 1.88 H new ATOM 0 HA LEU A 77 2.151 -2.075 12.238 1.00 2.16 H new ATOM 0 HB2 LEU A 77 -0.311 -0.546 11.261 1.00 2.36 H new ATOM 0 HB3 LEU A 77 0.664 -0.160 12.665 1.00 2.36 H new ATOM 0 HG LEU A 77 2.188 -0.429 10.100 1.00 2.40 H new ATOM 0 HD11 LEU A 77 1.529 1.818 9.322 1.00 3.00 H new ATOM 0 HD12 LEU A 77 0.141 0.703 9.318 1.00 3.00 H new ATOM 0 HD13 LEU A 77 0.309 1.909 10.615 1.00 3.00 H new ATOM 0 HD21 LEU A 77 3.330 1.558 11.030 1.00 3.66 H new ATOM 0 HD22 LEU A 77 2.123 1.642 12.334 1.00 3.66 H new ATOM 0 HD23 LEU A 77 3.230 0.253 12.235 1.00 3.66 H new ATOM 1226 N ALA A 78 -0.029 -4.115 12.031 1.00 1.66 N ATOM 1227 CA ALA A 78 -0.981 -5.021 12.738 1.00 1.70 C ATOM 1228 C ALA A 78 -0.221 -5.856 13.768 1.00 1.95 C ATOM 1229 O ALA A 78 -0.453 -5.752 14.958 1.00 2.28 O ATOM 1230 CB ALA A 78 -1.650 -5.949 11.723 1.00 1.46 C ATOM 0 H ALA A 78 0.403 -4.511 11.196 1.00 1.66 H new ATOM 0 HA ALA A 78 -1.742 -4.426 13.243 1.00 1.70 H new ATOM 0 HB1 ALA A 78 -2.346 -6.611 12.239 1.00 1.46 H new ATOM 0 HB2 ALA A 78 -2.192 -5.354 10.988 1.00 1.46 H new ATOM 0 HB3 ALA A 78 -0.889 -6.544 11.218 1.00 1.46 H new