USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=9 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 Single : A 16 THR OG1 : rot -140:sc= -1.83! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0902 K(o=-0.09,f=-0.74) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= 1.08 F(o=-0.13,f=1.1) USER MOD Single : A 34 HIS : no HD1:sc= -2.49 K(o=-2.5,f=-3.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.205 X(o=-0.2,f=-0.031) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.912 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot -15:sc= -0.531 USER MOD Single : A 51 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-5.7!) 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 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.00553) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 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 8.305 -0.312 9.209 1.00 2.04 N ATOM 203 CA GLY A 13 8.268 0.290 7.843 1.00 1.69 C ATOM 204 C GLY A 13 8.198 -0.819 6.795 1.00 1.47 C ATOM 205 O GLY A 13 8.110 -1.988 7.120 1.00 2.19 O ATOM 0 HA2 GLY A 13 7.405 0.948 7.748 1.00 1.69 H new ATOM 0 HA3 GLY A 13 9.155 0.902 7.680 1.00 1.69 H new ATOM 209 N GLY A 14 8.232 -0.457 5.539 1.00 1.23 N ATOM 210 CA GLY A 14 8.164 -1.480 4.456 1.00 1.14 C ATOM 211 C GLY A 14 6.795 -1.412 3.776 1.00 0.95 C ATOM 212 O GLY A 14 6.298 -2.399 3.268 1.00 1.02 O ATOM 0 H GLY A 14 8.304 0.508 5.216 1.00 1.23 H new ATOM 0 HA2 GLY A 14 8.954 -1.305 3.726 1.00 1.14 H new ATOM 0 HA3 GLY A 14 8.327 -2.475 4.870 1.00 1.14 H new ATOM 216 N ILE A 15 6.186 -0.251 3.759 1.00 0.80 N ATOM 217 CA ILE A 15 4.850 -0.113 3.106 1.00 0.66 C ATOM 218 C ILE A 15 5.011 -0.178 1.595 1.00 0.53 C ATOM 219 O ILE A 15 4.488 -1.059 0.940 1.00 0.60 O ATOM 220 CB ILE A 15 4.222 1.233 3.434 1.00 0.57 C ATOM 221 CG1 ILE A 15 4.332 1.560 4.925 1.00 0.77 C ATOM 222 CG2 ILE A 15 2.750 1.178 3.047 1.00 0.61 C ATOM 223 CD1 ILE A 15 3.607 2.887 5.181 1.00 1.08 C ATOM 0 H ILE A 15 6.558 0.606 4.169 1.00 0.80 H new ATOM 0 HA ILE A 15 4.217 -0.921 3.473 1.00 0.66 H new ATOM 0 HB ILE A 15 4.751 2.009 2.880 1.00 0.57 H new ATOM 0 HG12 ILE A 15 3.888 0.763 5.522 1.00 0.77 H new ATOM 0 HG13 ILE A 15 5.378 1.636 5.221 1.00 0.77 H new ATOM 0 HG21 ILE A 15 2.278 2.134 3.274 1.00 0.61 H new ATOM 0 HG22 ILE A 15 2.662 0.974 1.980 1.00 0.61 H new ATOM 0 HG23 ILE A 15 2.255 0.387 3.610 1.00 0.61 H new ATOM 0 HD11 ILE A 15 3.673 3.139 6.239 1.00 1.08 H new ATOM 0 HD12 ILE A 15 4.072 3.676 4.590 1.00 1.08 H new ATOM 0 HD13 ILE A 15 2.559 2.790 4.896 1.00 1.08 H new ATOM 235 N THR A 16 5.713 0.774 1.038 1.00 0.44 N ATOM 236 CA THR A 16 5.897 0.809 -0.437 1.00 0.43 C ATOM 237 C THR A 16 6.581 -0.474 -0.925 1.00 0.47 C ATOM 238 O THR A 16 6.514 -0.809 -2.091 1.00 0.50 O ATOM 239 CB THR A 16 6.749 2.022 -0.829 1.00 0.50 C ATOM 240 OG1 THR A 16 7.156 1.894 -2.184 1.00 0.63 O ATOM 241 CG2 THR A 16 7.984 2.107 0.068 1.00 0.59 C ATOM 0 H THR A 16 6.168 1.532 1.547 1.00 0.44 H new ATOM 0 HA THR A 16 4.915 0.886 -0.905 1.00 0.43 H new ATOM 0 HB THR A 16 6.157 2.929 -0.707 1.00 0.50 H new ATOM 0 HG1 THR A 16 8.084 2.194 -2.277 1.00 0.63 H new ATOM 0 HG21 THR A 16 8.583 2.972 -0.218 1.00 0.59 H new ATOM 0 HG22 THR A 16 7.672 2.209 1.107 1.00 0.59 H new ATOM 0 HG23 THR A 16 8.579 1.201 -0.045 1.00 0.59 H new ATOM 249 N ASP A 17 7.244 -1.190 -0.048 1.00 0.55 N ATOM 250 CA ASP A 17 7.932 -2.446 -0.470 1.00 0.64 C ATOM 251 C ASP A 17 6.895 -3.555 -0.672 1.00 0.59 C ATOM 252 O ASP A 17 7.012 -4.370 -1.568 1.00 0.76 O ATOM 253 CB ASP A 17 8.928 -2.871 0.611 1.00 0.79 C ATOM 254 CG ASP A 17 9.984 -3.793 0.001 1.00 1.83 C ATOM 255 OD1 ASP A 17 10.985 -3.282 -0.472 1.00 2.13 O ATOM 256 OD2 ASP A 17 9.773 -4.995 0.016 1.00 3.38 O ATOM 0 H ASP A 17 7.337 -0.957 0.941 1.00 0.55 H new ATOM 0 HA ASP A 17 8.463 -2.271 -1.405 1.00 0.64 H new ATOM 0 HB2 ASP A 17 9.405 -1.993 1.046 1.00 0.79 H new ATOM 0 HB3 ASP A 17 8.406 -3.383 1.419 1.00 0.79 H new ATOM 261 N MET A 18 5.885 -3.591 0.160 1.00 0.67 N ATOM 262 CA MET A 18 4.835 -4.645 0.029 1.00 0.75 C ATOM 263 C MET A 18 3.740 -4.195 -0.950 1.00 0.68 C ATOM 264 O MET A 18 2.949 -5.000 -1.407 1.00 0.76 O ATOM 265 CB MET A 18 4.211 -4.913 1.398 1.00 0.91 C ATOM 266 CG MET A 18 5.165 -5.767 2.236 1.00 1.29 C ATOM 267 SD MET A 18 5.127 -7.474 1.638 1.00 2.15 S ATOM 268 CE MET A 18 6.232 -8.177 2.887 1.00 2.06 C ATOM 0 H MET A 18 5.743 -2.933 0.927 1.00 0.67 H new ATOM 0 HA MET A 18 5.297 -5.555 -0.354 1.00 0.75 H new ATOM 0 HB2 MET A 18 4.007 -3.971 1.907 1.00 0.91 H new ATOM 0 HB3 MET A 18 3.256 -5.425 1.280 1.00 0.91 H new ATOM 0 HG2 MET A 18 6.178 -5.370 2.171 1.00 1.29 H new ATOM 0 HG3 MET A 18 4.875 -5.731 3.286 1.00 1.29 H new ATOM 0 HE1 MET A 18 6.353 -9.245 2.706 1.00 2.06 H new ATOM 0 HE2 MET A 18 7.204 -7.687 2.830 1.00 2.06 H new ATOM 0 HE3 MET A 18 5.805 -8.023 3.878 1.00 2.06 H new ATOM 278 N LEU A 19 3.692 -2.927 -1.287 1.00 0.60 N ATOM 279 CA LEU A 19 2.654 -2.446 -2.244 1.00 0.63 C ATOM 280 C LEU A 19 3.198 -2.623 -3.658 1.00 0.59 C ATOM 281 O LEU A 19 2.481 -2.962 -4.580 1.00 0.73 O ATOM 282 CB LEU A 19 2.356 -0.965 -1.981 1.00 0.64 C ATOM 283 CG LEU A 19 1.038 -0.836 -1.215 1.00 0.62 C ATOM 284 CD1 LEU A 19 1.275 -1.142 0.265 1.00 1.85 C ATOM 285 CD2 LEU A 19 0.501 0.589 -1.365 1.00 2.00 C ATOM 0 H LEU A 19 4.327 -2.209 -0.939 1.00 0.60 H new ATOM 0 HA LEU A 19 1.731 -3.013 -2.122 1.00 0.63 H new ATOM 0 HB2 LEU A 19 3.167 -0.516 -1.408 1.00 0.64 H new ATOM 0 HB3 LEU A 19 2.295 -0.423 -2.924 1.00 0.64 H new ATOM 0 HG LEU A 19 0.312 -1.542 -1.617 1.00 0.62 H new ATOM 0 HD11 LEU A 19 0.336 -1.050 0.810 1.00 1.85 H new ATOM 0 HD12 LEU A 19 1.658 -2.157 0.370 1.00 1.85 H new ATOM 0 HD13 LEU A 19 2.001 -0.437 0.671 1.00 1.85 H new ATOM 0 HD21 LEU A 19 -0.438 0.683 -0.820 1.00 2.00 H new ATOM 0 HD22 LEU A 19 1.227 1.296 -0.962 1.00 2.00 H new ATOM 0 HD23 LEU A 19 0.331 0.805 -2.420 1.00 2.00 H new ATOM 297 N VAL A 20 4.477 -2.408 -3.820 1.00 0.48 N ATOM 298 CA VAL A 20 5.108 -2.571 -5.154 1.00 0.51 C ATOM 299 C VAL A 20 5.255 -4.066 -5.446 1.00 0.52 C ATOM 300 O VAL A 20 5.212 -4.484 -6.584 1.00 0.58 O ATOM 301 CB VAL A 20 6.482 -1.899 -5.147 1.00 0.52 C ATOM 302 CG1 VAL A 20 7.123 -2.021 -6.527 1.00 0.63 C ATOM 303 CG2 VAL A 20 6.318 -0.419 -4.796 1.00 0.57 C ATOM 0 H VAL A 20 5.114 -2.124 -3.075 1.00 0.48 H new ATOM 0 HA VAL A 20 4.492 -2.108 -5.925 1.00 0.51 H new ATOM 0 HB VAL A 20 7.119 -2.386 -4.409 1.00 0.52 H new ATOM 0 HG11 VAL A 20 8.102 -1.541 -6.517 1.00 0.63 H new ATOM 0 HG12 VAL A 20 7.238 -3.074 -6.783 1.00 0.63 H new ATOM 0 HG13 VAL A 20 6.488 -1.535 -7.268 1.00 0.63 H new ATOM 0 HG21 VAL A 20 7.295 0.064 -4.790 1.00 0.57 H new ATOM 0 HG22 VAL A 20 5.680 0.062 -5.537 1.00 0.57 H new ATOM 0 HG23 VAL A 20 5.862 -0.327 -3.810 1.00 0.57 H new ATOM 313 N GLU A 21 5.410 -4.873 -4.421 1.00 0.55 N ATOM 314 CA GLU A 21 5.532 -6.344 -4.634 1.00 0.60 C ATOM 315 C GLU A 21 4.166 -6.870 -5.071 1.00 0.59 C ATOM 316 O GLU A 21 4.054 -7.737 -5.923 1.00 0.61 O ATOM 317 CB GLU A 21 5.953 -7.022 -3.329 1.00 0.68 C ATOM 318 CG GLU A 21 6.331 -8.478 -3.608 1.00 1.30 C ATOM 319 CD GLU A 21 7.360 -8.948 -2.578 1.00 1.64 C ATOM 320 OE1 GLU A 21 8.529 -8.649 -2.759 1.00 2.54 O ATOM 321 OE2 GLU A 21 6.962 -9.597 -1.625 1.00 2.62 O ATOM 0 H GLU A 21 5.457 -4.572 -3.448 1.00 0.55 H new ATOM 0 HA GLU A 21 6.283 -6.557 -5.395 1.00 0.60 H new ATOM 0 HB2 GLU A 21 6.799 -6.494 -2.889 1.00 0.68 H new ATOM 0 HB3 GLU A 21 5.139 -6.979 -2.606 1.00 0.68 H new ATOM 0 HG2 GLU A 21 5.444 -9.109 -3.564 1.00 1.30 H new ATOM 0 HG3 GLU A 21 6.740 -8.572 -4.614 1.00 1.30 H new ATOM 328 N LEU A 22 3.116 -6.318 -4.506 1.00 0.72 N ATOM 329 CA LEU A 22 1.733 -6.739 -4.886 1.00 0.85 C ATOM 330 C LEU A 22 1.574 -6.574 -6.399 1.00 0.66 C ATOM 331 O LEU A 22 1.089 -7.451 -7.088 1.00 0.65 O ATOM 332 CB LEU A 22 0.717 -5.830 -4.172 1.00 1.27 C ATOM 333 CG LEU A 22 -0.641 -6.535 -3.975 1.00 1.16 C ATOM 334 CD1 LEU A 22 -1.086 -7.256 -5.249 1.00 1.77 C ATOM 335 CD2 LEU A 22 -0.543 -7.540 -2.835 1.00 2.55 C ATOM 0 H LEU A 22 3.161 -5.589 -3.794 1.00 0.72 H new ATOM 0 HA LEU A 22 1.562 -7.777 -4.600 1.00 0.85 H new ATOM 0 HB2 LEU A 22 1.115 -5.530 -3.203 1.00 1.27 H new ATOM 0 HB3 LEU A 22 0.573 -4.919 -4.753 1.00 1.27 H new ATOM 0 HG LEU A 22 -1.381 -5.772 -3.735 1.00 1.16 H new ATOM 0 HD11 LEU A 22 -2.046 -7.742 -5.076 1.00 1.77 H new ATOM 0 HD12 LEU A 22 -1.186 -6.534 -6.060 1.00 1.77 H new ATOM 0 HD13 LEU A 22 -0.343 -8.006 -5.521 1.00 1.77 H new ATOM 0 HD21 LEU A 22 -1.505 -8.034 -2.702 1.00 2.55 H new ATOM 0 HD22 LEU A 22 0.217 -8.285 -3.071 1.00 2.55 H new ATOM 0 HD23 LEU A 22 -0.271 -7.022 -1.916 1.00 2.55 H new ATOM 347 N ALA A 23 2.004 -5.451 -6.910 1.00 0.65 N ATOM 348 CA ALA A 23 1.915 -5.199 -8.374 1.00 0.68 C ATOM 349 C ALA A 23 2.975 -6.040 -9.100 1.00 0.64 C ATOM 350 O ALA A 23 2.844 -6.346 -10.269 1.00 0.74 O ATOM 351 CB ALA A 23 2.178 -3.715 -8.642 1.00 0.87 C ATOM 0 H ALA A 23 2.417 -4.692 -6.368 1.00 0.65 H new ATOM 0 HA ALA A 23 0.923 -5.471 -8.735 1.00 0.68 H new ATOM 0 HB1 ALA A 23 2.115 -3.522 -9.713 1.00 0.87 H new ATOM 0 HB2 ALA A 23 1.434 -3.114 -8.120 1.00 0.87 H new ATOM 0 HB3 ALA A 23 3.173 -3.451 -8.284 1.00 0.87 H new ATOM 357 N ASN A 24 4.028 -6.411 -8.408 1.00 0.60 N ATOM 358 CA ASN A 24 5.106 -7.225 -9.039 1.00 0.71 C ATOM 359 C ASN A 24 4.675 -8.694 -9.156 1.00 0.77 C ATOM 360 O ASN A 24 5.402 -9.504 -9.696 1.00 0.98 O ATOM 361 CB ASN A 24 6.372 -7.136 -8.185 1.00 0.79 C ATOM 362 CG ASN A 24 7.598 -7.403 -9.061 1.00 1.36 C ATOM 363 OD1 ASN A 24 7.702 -6.885 -10.156 1.00 1.94 O ATOM 364 ND2 ASN A 24 8.539 -8.194 -8.622 1.00 2.19 N ATOM 0 H ASN A 24 4.183 -6.181 -7.427 1.00 0.60 H new ATOM 0 HA ASN A 24 5.300 -6.836 -10.038 1.00 0.71 H new ATOM 0 HB2 ASN A 24 6.446 -6.149 -7.728 1.00 0.79 H new ATOM 0 HB3 ASN A 24 6.327 -7.861 -7.373 1.00 0.79 H new ATOM 0 HD21 ASN A 24 9.361 -8.377 -9.198 1.00 2.19 H new ATOM 0 HD22 ASN A 24 8.452 -8.629 -7.703 1.00 2.19 H new ATOM 371 N PHE A 25 3.503 -9.048 -8.657 1.00 0.69 N ATOM 372 CA PHE A 25 3.021 -10.474 -8.745 1.00 0.82 C ATOM 373 C PHE A 25 3.245 -11.030 -10.162 1.00 0.98 C ATOM 374 O PHE A 25 3.588 -12.183 -10.341 1.00 1.25 O ATOM 375 CB PHE A 25 1.523 -10.516 -8.415 1.00 0.77 C ATOM 376 CG PHE A 25 1.329 -10.923 -6.974 1.00 0.91 C ATOM 377 CD1 PHE A 25 1.775 -10.087 -5.944 1.00 2.27 C ATOM 378 CD2 PHE A 25 0.702 -12.136 -6.669 1.00 1.73 C ATOM 379 CE1 PHE A 25 1.595 -10.465 -4.609 1.00 2.55 C ATOM 380 CE2 PHE A 25 0.522 -12.515 -5.334 1.00 1.72 C ATOM 381 CZ PHE A 25 0.968 -11.679 -4.303 1.00 1.47 C ATOM 0 H PHE A 25 2.859 -8.408 -8.192 1.00 0.69 H new ATOM 0 HA PHE A 25 3.581 -11.084 -8.036 1.00 0.82 H new ATOM 0 HB2 PHE A 25 1.075 -9.538 -8.590 1.00 0.77 H new ATOM 0 HB3 PHE A 25 1.016 -11.221 -9.073 1.00 0.77 H new ATOM 0 HD1 PHE A 25 2.258 -9.150 -6.180 1.00 2.27 H new ATOM 0 HD2 PHE A 25 0.357 -12.780 -7.464 1.00 1.73 H new ATOM 0 HE1 PHE A 25 1.940 -9.820 -3.814 1.00 2.55 H new ATOM 0 HE2 PHE A 25 0.039 -13.452 -5.099 1.00 1.72 H new ATOM 0 HZ PHE A 25 0.828 -11.970 -3.272 1.00 1.47 H new ATOM 391 N GLU A 26 3.077 -10.201 -11.162 1.00 0.94 N ATOM 392 CA GLU A 26 3.301 -10.643 -12.573 1.00 1.16 C ATOM 393 C GLU A 26 2.493 -11.908 -12.891 1.00 1.21 C ATOM 394 O GLU A 26 2.849 -12.664 -13.777 1.00 1.58 O ATOM 395 CB GLU A 26 4.789 -10.935 -12.777 1.00 1.50 C ATOM 396 CG GLU A 26 5.108 -10.942 -14.273 1.00 2.27 C ATOM 397 CD GLU A 26 6.223 -11.950 -14.553 1.00 3.22 C ATOM 398 OE1 GLU A 26 5.973 -13.136 -14.407 1.00 4.58 O ATOM 399 OE2 GLU A 26 7.308 -11.521 -14.909 1.00 3.37 O ATOM 0 H GLU A 26 2.791 -9.227 -11.060 1.00 0.94 H new ATOM 0 HA GLU A 26 2.973 -9.846 -13.241 1.00 1.16 H new ATOM 0 HB2 GLU A 26 5.391 -10.181 -12.270 1.00 1.50 H new ATOM 0 HB3 GLU A 26 5.045 -11.898 -12.335 1.00 1.50 H new ATOM 0 HG2 GLU A 26 4.217 -11.202 -14.844 1.00 2.27 H new ATOM 0 HG3 GLU A 26 5.414 -9.947 -14.595 1.00 2.27 H new ATOM 406 N LYS A 27 1.416 -12.146 -12.185 1.00 1.10 N ATOM 407 CA LYS A 27 0.601 -13.368 -12.462 1.00 1.28 C ATOM 408 C LYS A 27 -0.825 -13.181 -11.943 1.00 1.29 C ATOM 409 O LYS A 27 -1.770 -13.136 -12.708 1.00 1.40 O ATOM 410 CB LYS A 27 1.239 -14.571 -11.767 1.00 1.62 C ATOM 411 CG LYS A 27 1.010 -15.827 -12.610 1.00 2.15 C ATOM 412 CD LYS A 27 2.143 -15.972 -13.628 1.00 2.62 C ATOM 413 CE LYS A 27 1.637 -16.739 -14.851 1.00 3.51 C ATOM 414 NZ LYS A 27 1.937 -18.189 -14.688 1.00 3.91 N ATOM 0 H LYS A 27 1.068 -11.551 -11.433 1.00 1.10 H new ATOM 0 HA LYS A 27 0.568 -13.536 -13.538 1.00 1.28 H new ATOM 0 HB2 LYS A 27 2.307 -14.401 -11.630 1.00 1.62 H new ATOM 0 HB3 LYS A 27 0.808 -14.702 -10.775 1.00 1.62 H new ATOM 0 HG2 LYS A 27 0.969 -16.707 -11.968 1.00 2.15 H new ATOM 0 HG3 LYS A 27 0.051 -15.763 -13.124 1.00 2.15 H new ATOM 0 HD2 LYS A 27 2.505 -14.988 -13.927 1.00 2.62 H new ATOM 0 HD3 LYS A 27 2.985 -16.499 -13.178 1.00 2.62 H new ATOM 0 HE2 LYS A 27 0.564 -16.590 -14.968 1.00 3.51 H new ATOM 0 HE3 LYS A 27 2.112 -16.358 -15.755 1.00 3.51 H new ATOM 0 HZ1 LYS A 27 1.593 -18.710 -15.520 1.00 3.91 H new ATOM 0 HZ2 LYS A 27 2.964 -18.323 -14.596 1.00 3.91 H new ATOM 0 HZ3 LYS A 27 1.464 -18.548 -13.834 1.00 3.91 H new ATOM 428 N ASN A 28 -0.986 -13.086 -10.649 1.00 1.36 N ATOM 429 CA ASN A 28 -2.350 -12.917 -10.066 1.00 1.60 C ATOM 430 C ASN A 28 -2.701 -11.431 -9.924 1.00 1.55 C ATOM 431 O ASN A 28 -3.567 -11.072 -9.146 1.00 2.21 O ATOM 432 CB ASN A 28 -2.387 -13.575 -8.685 1.00 1.80 C ATOM 433 CG ASN A 28 -3.791 -14.116 -8.413 1.00 2.47 C ATOM 434 OD1 ASN A 28 -3.943 -15.377 -8.111 1.00 3.30 O flip ATOM 435 ND2 ASN A 28 -4.759 -13.386 -8.477 1.00 2.84 N flip ATOM 0 H ASN A 28 -0.228 -13.118 -9.968 1.00 1.36 H new ATOM 0 HA ASN A 28 -3.076 -13.385 -10.731 1.00 1.60 H new ATOM 0 HB2 ASN A 28 -1.659 -14.384 -8.637 1.00 1.80 H new ATOM 0 HB3 ASN A 28 -2.110 -12.851 -7.918 1.00 1.80 H new ATOM 0 HD21 ASN A 28 -4.640 -12.401 -8.713 1.00 2.84 H new ATOM 0 HD22 ASN A 28 -5.691 -13.758 -8.295 1.00 2.84 H new ATOM 442 N VAL A 29 -2.040 -10.560 -10.652 1.00 1.21 N ATOM 443 CA VAL A 29 -2.348 -9.101 -10.532 1.00 1.31 C ATOM 444 C VAL A 29 -2.028 -8.370 -11.845 1.00 1.74 C ATOM 445 O VAL A 29 -2.750 -7.479 -12.252 1.00 2.55 O ATOM 446 CB VAL A 29 -1.511 -8.495 -9.396 1.00 0.96 C ATOM 447 CG1 VAL A 29 -1.901 -7.028 -9.190 1.00 1.29 C ATOM 448 CG2 VAL A 29 -1.768 -9.266 -8.099 1.00 0.95 C ATOM 0 H VAL A 29 -1.306 -10.796 -11.319 1.00 1.21 H new ATOM 0 HA VAL A 29 -3.410 -8.985 -10.316 1.00 1.31 H new ATOM 0 HB VAL A 29 -0.455 -8.560 -9.660 1.00 0.96 H new ATOM 0 HG11 VAL A 29 -1.304 -6.603 -8.383 1.00 1.29 H new ATOM 0 HG12 VAL A 29 -1.719 -6.471 -10.109 1.00 1.29 H new ATOM 0 HG13 VAL A 29 -2.958 -6.965 -8.931 1.00 1.29 H new ATOM 0 HG21 VAL A 29 -1.173 -8.834 -7.295 1.00 0.95 H new ATOM 0 HG22 VAL A 29 -2.825 -9.203 -7.842 1.00 0.95 H new ATOM 0 HG23 VAL A 29 -1.489 -10.311 -8.235 1.00 0.95 H new ATOM 496 N ILE A 33 -6.265 -5.763 -13.981 1.00 1.97 N ATOM 497 CA ILE A 33 -7.268 -6.075 -12.928 1.00 1.67 C ATOM 498 C ILE A 33 -7.661 -4.799 -12.180 1.00 1.79 C ATOM 499 O ILE A 33 -6.923 -3.833 -12.154 1.00 2.52 O ATOM 500 CB ILE A 33 -6.673 -7.080 -11.942 1.00 2.43 C ATOM 501 CG1 ILE A 33 -6.011 -8.235 -12.704 1.00 3.03 C ATOM 502 CG2 ILE A 33 -7.786 -7.621 -11.069 1.00 3.44 C ATOM 503 CD1 ILE A 33 -5.404 -9.245 -11.720 1.00 3.83 C ATOM 0 HA ILE A 33 -8.156 -6.500 -13.397 1.00 1.67 H new ATOM 0 HB ILE A 33 -5.920 -6.588 -11.327 1.00 2.43 H new ATOM 0 HG12 ILE A 33 -6.747 -8.731 -13.337 1.00 3.03 H new ATOM 0 HG13 ILE A 33 -5.234 -7.847 -13.363 1.00 3.03 H new ATOM 0 HG21 ILE A 33 -7.376 -8.340 -10.360 1.00 3.44 H new ATOM 0 HG22 ILE A 33 -8.253 -6.800 -10.524 1.00 3.44 H new ATOM 0 HG23 ILE A 33 -8.532 -8.113 -11.693 1.00 3.44 H new ATOM 0 HD11 ILE A 33 -4.938 -10.059 -12.275 1.00 3.83 H new ATOM 0 HD12 ILE A 33 -4.653 -8.748 -11.106 1.00 3.83 H new ATOM 0 HD13 ILE A 33 -6.189 -9.646 -11.079 1.00 3.83 H new ATOM 515 N HIS A 34 -8.817 -4.797 -11.558 1.00 1.82 N ATOM 516 CA HIS A 34 -9.258 -3.592 -10.796 1.00 2.11 C ATOM 517 C HIS A 34 -8.459 -3.520 -9.493 1.00 1.74 C ATOM 518 O HIS A 34 -7.954 -2.477 -9.123 1.00 2.14 O ATOM 519 CB HIS A 34 -10.757 -3.685 -10.485 1.00 2.88 C ATOM 520 CG HIS A 34 -11.064 -5.003 -9.828 1.00 3.04 C ATOM 521 ND1 HIS A 34 -10.979 -5.183 -8.457 1.00 4.16 N ATOM 522 CD2 HIS A 34 -11.462 -6.212 -10.341 1.00 3.03 C ATOM 523 CE1 HIS A 34 -11.319 -6.458 -8.194 1.00 4.37 C ATOM 524 NE2 HIS A 34 -11.623 -7.130 -9.307 1.00 3.72 N ATOM 0 H HIS A 34 -9.472 -5.579 -11.547 1.00 1.82 H new ATOM 0 HA HIS A 34 -9.084 -2.695 -11.390 1.00 2.11 H new ATOM 0 HB2 HIS A 34 -11.053 -2.865 -9.830 1.00 2.88 H new ATOM 0 HB3 HIS A 34 -11.335 -3.584 -11.404 1.00 2.88 H new ATOM 0 HD2 HIS A 34 -11.626 -6.420 -11.388 1.00 3.03 H new ATOM 0 HE1 HIS A 34 -11.343 -6.886 -7.203 1.00 4.37 H new ATOM 0 HE2 HIS A 34 -11.911 -8.106 -9.383 1.00 3.72 H new ATOM 532 N LYS A 35 -8.322 -4.630 -8.810 1.00 1.43 N ATOM 533 CA LYS A 35 -7.531 -4.644 -7.544 1.00 1.21 C ATOM 534 C LYS A 35 -6.049 -4.428 -7.878 1.00 0.94 C ATOM 535 O LYS A 35 -5.276 -3.987 -7.053 1.00 0.88 O ATOM 536 CB LYS A 35 -7.713 -5.994 -6.842 1.00 1.21 C ATOM 537 CG LYS A 35 -7.817 -5.777 -5.330 1.00 2.48 C ATOM 538 CD LYS A 35 -8.349 -7.048 -4.666 1.00 2.45 C ATOM 539 CE LYS A 35 -9.879 -7.020 -4.665 1.00 2.99 C ATOM 540 NZ LYS A 35 -10.392 -7.908 -3.583 1.00 3.64 N ATOM 0 H LYS A 35 -8.725 -5.528 -9.077 1.00 1.43 H new ATOM 0 HA LYS A 35 -7.876 -3.849 -6.883 1.00 1.21 H new ATOM 0 HB2 LYS A 35 -8.611 -6.489 -7.211 1.00 1.21 H new ATOM 0 HB3 LYS A 35 -6.872 -6.649 -7.068 1.00 1.21 H new ATOM 0 HG2 LYS A 35 -6.839 -5.522 -4.921 1.00 2.48 H new ATOM 0 HG3 LYS A 35 -8.480 -4.938 -5.117 1.00 2.48 H new ATOM 0 HD2 LYS A 35 -7.991 -7.928 -5.201 1.00 2.45 H new ATOM 0 HD3 LYS A 35 -7.975 -7.122 -3.645 1.00 2.45 H new ATOM 0 HE2 LYS A 35 -10.235 -6.001 -4.513 1.00 2.99 H new ATOM 0 HE3 LYS A 35 -10.260 -7.349 -5.632 1.00 2.99 H new ATOM 0 HZ1 LYS A 35 -11.432 -7.889 -3.582 1.00 3.64 H new ATOM 0 HZ2 LYS A 35 -10.064 -8.881 -3.747 1.00 3.64 H new ATOM 0 HZ3 LYS A 35 -10.039 -7.574 -2.663 1.00 3.64 H new ATOM 554 N TYR A 36 -5.651 -4.733 -9.091 1.00 0.93 N ATOM 555 CA TYR A 36 -4.231 -4.543 -9.507 1.00 0.79 C ATOM 556 C TYR A 36 -3.868 -3.053 -9.380 1.00 0.69 C ATOM 557 O TYR A 36 -2.870 -2.701 -8.779 1.00 0.75 O ATOM 558 CB TYR A 36 -4.099 -5.049 -10.961 1.00 0.97 C ATOM 559 CG TYR A 36 -2.855 -4.533 -11.654 1.00 1.04 C ATOM 560 CD1 TYR A 36 -1.650 -4.401 -10.955 1.00 1.70 C ATOM 561 CD2 TYR A 36 -2.918 -4.202 -13.010 1.00 2.27 C ATOM 562 CE1 TYR A 36 -0.510 -3.935 -11.614 1.00 1.71 C ATOM 563 CE2 TYR A 36 -1.779 -3.739 -13.671 1.00 2.54 C ATOM 564 CZ TYR A 36 -0.571 -3.603 -12.974 1.00 1.56 C ATOM 565 OH TYR A 36 0.555 -3.145 -13.627 1.00 1.91 O ATOM 0 H TYR A 36 -6.260 -5.110 -9.817 1.00 0.93 H new ATOM 0 HA TYR A 36 -3.543 -5.103 -8.874 1.00 0.79 H new ATOM 0 HB2 TYR A 36 -4.083 -6.139 -10.961 1.00 0.97 H new ATOM 0 HB3 TYR A 36 -4.978 -4.743 -11.528 1.00 0.97 H new ATOM 0 HD1 TYR A 36 -1.601 -4.659 -9.907 1.00 1.70 H new ATOM 0 HD2 TYR A 36 -3.849 -4.305 -13.547 1.00 2.27 H new ATOM 0 HE1 TYR A 36 0.420 -3.830 -11.075 1.00 1.71 H new ATOM 0 HE2 TYR A 36 -1.829 -3.486 -14.720 1.00 2.54 H new ATOM 0 HH TYR A 36 0.338 -2.963 -14.565 1.00 1.91 H new ATOM 575 N ASN A 37 -4.680 -2.181 -9.925 1.00 0.63 N ATOM 576 CA ASN A 37 -4.395 -0.716 -9.820 1.00 0.62 C ATOM 577 C ASN A 37 -4.501 -0.268 -8.352 1.00 0.54 C ATOM 578 O ASN A 37 -4.048 0.799 -7.987 1.00 0.57 O ATOM 579 CB ASN A 37 -5.410 0.060 -10.662 1.00 0.71 C ATOM 580 CG ASN A 37 -4.806 1.401 -11.085 1.00 1.88 C ATOM 581 OD1 ASN A 37 -5.380 2.442 -10.840 1.00 3.14 O ATOM 582 ND2 ASN A 37 -3.664 1.417 -11.714 1.00 3.02 N ATOM 0 H ASN A 37 -5.528 -2.420 -10.438 1.00 0.63 H new ATOM 0 HA ASN A 37 -3.387 -0.518 -10.185 1.00 0.62 H new ATOM 0 HB2 ASN A 37 -5.687 -0.520 -11.543 1.00 0.71 H new ATOM 0 HB3 ASN A 37 -6.323 0.225 -10.089 1.00 0.71 H new ATOM 0 HD21 ASN A 37 -3.252 2.305 -12.001 1.00 3.02 H new ATOM 0 HD22 ASN A 37 -3.183 0.542 -11.919 1.00 3.02 H new ATOM 589 N ALA A 38 -5.104 -1.076 -7.511 1.00 0.52 N ATOM 590 CA ALA A 38 -5.257 -0.721 -6.066 1.00 0.53 C ATOM 591 C ALA A 38 -3.902 -0.389 -5.438 1.00 0.46 C ATOM 592 O ALA A 38 -3.764 0.544 -4.667 1.00 0.50 O ATOM 593 CB ALA A 38 -5.829 -1.935 -5.326 1.00 0.66 C ATOM 0 H ALA A 38 -5.502 -1.979 -7.770 1.00 0.52 H new ATOM 0 HA ALA A 38 -5.913 0.146 -5.988 1.00 0.53 H new ATOM 0 HB1 ALA A 38 -5.948 -1.694 -4.270 1.00 0.66 H new ATOM 0 HB2 ALA A 38 -6.799 -2.196 -5.750 1.00 0.66 H new ATOM 0 HB3 ALA A 38 -5.148 -2.780 -5.432 1.00 0.66 H new ATOM 599 N TYR A 39 -2.917 -1.182 -5.737 1.00 0.49 N ATOM 600 CA TYR A 39 -1.557 -0.984 -5.135 1.00 0.56 C ATOM 601 C TYR A 39 -0.698 -0.077 -6.020 1.00 0.50 C ATOM 602 O TYR A 39 0.388 0.312 -5.636 1.00 0.55 O ATOM 603 CB TYR A 39 -0.848 -2.346 -4.944 1.00 0.71 C ATOM 604 CG TYR A 39 -1.873 -3.460 -4.898 1.00 0.75 C ATOM 605 CD1 TYR A 39 -2.619 -3.683 -3.737 1.00 1.88 C ATOM 606 CD2 TYR A 39 -2.108 -4.229 -6.042 1.00 1.42 C ATOM 607 CE1 TYR A 39 -3.598 -4.684 -3.718 1.00 1.92 C ATOM 608 CE2 TYR A 39 -3.081 -5.230 -6.024 1.00 1.43 C ATOM 609 CZ TYR A 39 -3.828 -5.459 -4.862 1.00 0.85 C ATOM 610 OH TYR A 39 -4.792 -6.447 -4.845 1.00 0.92 O ATOM 0 H TYR A 39 -2.989 -1.971 -6.380 1.00 0.49 H new ATOM 0 HA TYR A 39 -1.685 -0.507 -4.163 1.00 0.56 H new ATOM 0 HB2 TYR A 39 -0.147 -2.519 -5.761 1.00 0.71 H new ATOM 0 HB3 TYR A 39 -0.267 -2.337 -4.022 1.00 0.71 H new ATOM 0 HD1 TYR A 39 -2.441 -3.084 -2.856 1.00 1.88 H new ATOM 0 HD2 TYR A 39 -1.536 -4.048 -6.940 1.00 1.42 H new ATOM 0 HE1 TYR A 39 -4.175 -4.858 -2.822 1.00 1.92 H new ATOM 0 HE2 TYR A 39 -3.258 -5.828 -6.906 1.00 1.43 H new ATOM 0 HH TYR A 39 -4.823 -6.888 -5.719 1.00 0.92 H new ATOM 620 N ARG A 40 -1.167 0.271 -7.192 1.00 0.59 N ATOM 621 CA ARG A 40 -0.373 1.164 -8.077 1.00 0.62 C ATOM 622 C ARG A 40 -0.565 2.606 -7.602 1.00 0.60 C ATOM 623 O ARG A 40 0.387 3.344 -7.413 1.00 0.60 O ATOM 624 CB ARG A 40 -0.864 1.018 -9.516 1.00 0.72 C ATOM 625 CG ARG A 40 0.054 1.807 -10.453 1.00 1.04 C ATOM 626 CD ARG A 40 1.443 1.160 -10.492 1.00 0.83 C ATOM 627 NE ARG A 40 1.681 0.581 -11.850 1.00 2.15 N ATOM 628 CZ ARG A 40 2.888 0.220 -12.241 1.00 2.78 C ATOM 629 NH1 ARG A 40 3.933 0.349 -11.457 1.00 2.96 N ATOM 630 NH2 ARG A 40 3.046 -0.278 -13.437 1.00 4.16 N ATOM 0 H ARG A 40 -2.066 -0.027 -7.571 1.00 0.59 H new ATOM 0 HA ARG A 40 0.684 0.899 -8.038 1.00 0.62 H new ATOM 0 HB2 ARG A 40 -0.876 -0.034 -9.802 1.00 0.72 H new ATOM 0 HB3 ARG A 40 -1.888 1.383 -9.601 1.00 0.72 H new ATOM 0 HG2 ARG A 40 -0.372 1.834 -11.456 1.00 1.04 H new ATOM 0 HG3 ARG A 40 0.134 2.840 -10.113 1.00 1.04 H new ATOM 0 HD2 ARG A 40 2.208 1.901 -10.261 1.00 0.83 H new ATOM 0 HD3 ARG A 40 1.515 0.380 -9.734 1.00 0.83 H new ATOM 0 HE ARG A 40 0.893 0.463 -12.487 1.00 2.15 H new ATOM 0 HH11 ARG A 40 3.823 0.736 -10.520 1.00 2.96 H new ATOM 0 HH12 ARG A 40 4.855 0.062 -11.785 1.00 2.96 H new ATOM 0 HH21 ARG A 40 2.242 -0.384 -14.056 1.00 4.16 H new ATOM 0 HH22 ARG A 40 3.973 -0.561 -13.753 1.00 4.16 H new ATOM 644 N LYS A 41 -1.794 3.002 -7.391 1.00 0.65 N ATOM 645 CA LYS A 41 -2.071 4.385 -6.911 1.00 0.67 C ATOM 646 C LYS A 41 -1.702 4.483 -5.430 1.00 0.62 C ATOM 647 O LYS A 41 -1.180 5.485 -4.978 1.00 0.63 O ATOM 648 CB LYS A 41 -3.557 4.701 -7.091 1.00 0.77 C ATOM 649 CG LYS A 41 -3.765 5.447 -8.411 1.00 1.36 C ATOM 650 CD LYS A 41 -3.092 6.820 -8.333 1.00 2.48 C ATOM 651 CE LYS A 41 -3.914 7.838 -9.127 1.00 3.09 C ATOM 652 NZ LYS A 41 -4.983 8.400 -8.254 1.00 3.54 N ATOM 0 H LYS A 41 -2.621 2.422 -7.532 1.00 0.65 H new ATOM 0 HA LYS A 41 -1.480 5.099 -7.485 1.00 0.67 H new ATOM 0 HB2 LYS A 41 -4.139 3.779 -7.087 1.00 0.77 H new ATOM 0 HB3 LYS A 41 -3.914 5.307 -6.258 1.00 0.77 H new ATOM 0 HG2 LYS A 41 -3.346 4.871 -9.236 1.00 1.36 H new ATOM 0 HG3 LYS A 41 -4.830 5.563 -8.612 1.00 1.36 H new ATOM 0 HD2 LYS A 41 -3.007 7.137 -7.293 1.00 2.48 H new ATOM 0 HD3 LYS A 41 -2.079 6.764 -8.732 1.00 2.48 H new ATOM 0 HE2 LYS A 41 -3.269 8.638 -9.492 1.00 3.09 H new ATOM 0 HE3 LYS A 41 -4.357 7.362 -10.002 1.00 3.09 H new ATOM 0 HZ1 LYS A 41 -5.543 9.092 -8.792 1.00 3.54 H new ATOM 0 HZ2 LYS A 41 -5.604 7.632 -7.927 1.00 3.54 H new ATOM 0 HZ3 LYS A 41 -4.550 8.869 -7.433 1.00 3.54 H new ATOM 666 N ALA A 42 -1.966 3.445 -4.672 1.00 0.60 N ATOM 667 CA ALA A 42 -1.627 3.475 -3.219 1.00 0.60 C ATOM 668 C ALA A 42 -0.111 3.573 -3.058 1.00 0.60 C ATOM 669 O ALA A 42 0.389 4.373 -2.295 1.00 0.82 O ATOM 670 CB ALA A 42 -2.124 2.194 -2.544 1.00 0.63 C ATOM 0 H ALA A 42 -2.400 2.582 -4.998 1.00 0.60 H new ATOM 0 HA ALA A 42 -2.106 4.337 -2.754 1.00 0.60 H new ATOM 0 HB1 ALA A 42 -1.874 2.221 -1.483 1.00 0.63 H new ATOM 0 HB2 ALA A 42 -3.205 2.117 -2.660 1.00 0.63 H new ATOM 0 HB3 ALA A 42 -1.647 1.330 -3.007 1.00 0.63 H new ATOM 676 N ALA A 43 0.619 2.759 -3.777 1.00 0.52 N ATOM 677 CA ALA A 43 2.111 2.785 -3.682 1.00 0.56 C ATOM 678 C ALA A 43 2.629 4.180 -4.041 1.00 0.52 C ATOM 679 O ALA A 43 3.659 4.609 -3.558 1.00 0.53 O ATOM 680 CB ALA A 43 2.694 1.759 -4.651 1.00 0.73 C ATOM 0 H ALA A 43 0.243 2.072 -4.431 1.00 0.52 H new ATOM 0 HA ALA A 43 2.414 2.543 -2.663 1.00 0.56 H new ATOM 0 HB1 ALA A 43 3.782 1.774 -4.586 1.00 0.73 H new ATOM 0 HB2 ALA A 43 2.329 0.765 -4.392 1.00 0.73 H new ATOM 0 HB3 ALA A 43 2.388 2.004 -5.668 1.00 0.73 H new ATOM 686 N SER A 44 1.921 4.891 -4.883 1.00 0.55 N ATOM 687 CA SER A 44 2.369 6.261 -5.267 1.00 0.59 C ATOM 688 C SER A 44 2.336 7.171 -4.034 1.00 0.45 C ATOM 689 O SER A 44 3.245 7.944 -3.799 1.00 0.47 O ATOM 690 CB SER A 44 1.436 6.823 -6.341 1.00 0.79 C ATOM 691 OG SER A 44 1.882 6.391 -7.621 1.00 1.47 O ATOM 0 H SER A 44 1.053 4.581 -5.320 1.00 0.55 H new ATOM 0 HA SER A 44 3.385 6.214 -5.659 1.00 0.59 H new ATOM 0 HB2 SER A 44 0.415 6.485 -6.165 1.00 0.79 H new ATOM 0 HB3 SER A 44 1.424 7.912 -6.295 1.00 0.79 H new ATOM 0 HG SER A 44 1.286 6.747 -8.313 1.00 1.47 H new ATOM 697 N VAL A 45 1.291 7.084 -3.248 1.00 0.45 N ATOM 698 CA VAL A 45 1.186 7.940 -2.027 1.00 0.44 C ATOM 699 C VAL A 45 1.806 7.229 -0.810 1.00 0.38 C ATOM 700 O VAL A 45 1.863 7.791 0.264 1.00 0.71 O ATOM 701 CB VAL A 45 -0.298 8.243 -1.756 1.00 0.58 C ATOM 702 CG1 VAL A 45 -1.063 6.932 -1.560 1.00 0.57 C ATOM 703 CG2 VAL A 45 -0.444 9.108 -0.494 1.00 0.64 C ATOM 0 H VAL A 45 0.503 6.454 -3.401 1.00 0.45 H new ATOM 0 HA VAL A 45 1.731 8.869 -2.193 1.00 0.44 H new ATOM 0 HB VAL A 45 -0.706 8.785 -2.609 1.00 0.58 H new ATOM 0 HG11 VAL A 45 -2.114 7.149 -1.368 1.00 0.57 H new ATOM 0 HG12 VAL A 45 -0.977 6.322 -2.459 1.00 0.57 H new ATOM 0 HG13 VAL A 45 -0.644 6.389 -0.713 1.00 0.57 H new ATOM 0 HG21 VAL A 45 -1.499 9.315 -0.315 1.00 0.64 H new ATOM 0 HG22 VAL A 45 -0.028 8.576 0.362 1.00 0.64 H new ATOM 0 HG23 VAL A 45 0.091 10.047 -0.633 1.00 0.64 H new ATOM 713 N ILE A 46 2.260 6.006 -0.961 1.00 0.45 N ATOM 714 CA ILE A 46 2.859 5.279 0.199 1.00 0.65 C ATOM 715 C ILE A 46 4.372 5.547 0.247 1.00 0.53 C ATOM 716 O ILE A 46 4.898 6.021 1.235 1.00 0.59 O ATOM 717 CB ILE A 46 2.585 3.757 0.032 1.00 1.08 C ATOM 718 CG1 ILE A 46 1.170 3.383 0.519 1.00 1.09 C ATOM 719 CG2 ILE A 46 3.597 2.918 0.816 1.00 1.87 C ATOM 720 CD1 ILE A 46 0.925 3.883 1.947 1.00 1.25 C ATOM 0 H ILE A 46 2.241 5.483 -1.837 1.00 0.45 H new ATOM 0 HA ILE A 46 2.414 5.626 1.131 1.00 0.65 H new ATOM 0 HB ILE A 46 2.676 3.543 -1.033 1.00 1.08 H new ATOM 0 HG12 ILE A 46 0.426 3.813 -0.152 1.00 1.09 H new ATOM 0 HG13 ILE A 46 1.044 2.301 0.483 1.00 1.09 H new ATOM 0 HG21 ILE A 46 3.377 1.859 0.678 1.00 1.87 H new ATOM 0 HG22 ILE A 46 4.603 3.130 0.454 1.00 1.87 H new ATOM 0 HG23 ILE A 46 3.533 3.166 1.875 1.00 1.87 H new ATOM 0 HD11 ILE A 46 -0.080 3.604 2.263 1.00 1.25 H new ATOM 0 HD12 ILE A 46 1.654 3.433 2.620 1.00 1.25 H new ATOM 0 HD13 ILE A 46 1.027 4.968 1.975 1.00 1.25 H new ATOM 732 N ALA A 47 5.068 5.196 -0.800 1.00 0.55 N ATOM 733 CA ALA A 47 6.550 5.372 -0.824 1.00 0.56 C ATOM 734 C ALA A 47 6.925 6.828 -0.527 1.00 0.58 C ATOM 735 O ALA A 47 7.876 7.091 0.184 1.00 0.68 O ATOM 736 CB ALA A 47 7.076 4.953 -2.190 1.00 0.67 C ATOM 0 H ALA A 47 4.670 4.791 -1.648 1.00 0.55 H new ATOM 0 HA ALA A 47 7.002 4.747 -0.053 1.00 0.56 H new ATOM 0 HB1 ALA A 47 8.158 5.078 -2.217 1.00 0.67 H new ATOM 0 HB2 ALA A 47 6.827 3.907 -2.371 1.00 0.67 H new ATOM 0 HB3 ALA A 47 6.620 5.573 -2.962 1.00 0.67 H new ATOM 742 N LYS A 48 6.168 7.772 -1.029 1.00 0.57 N ATOM 743 CA LYS A 48 6.470 9.203 -0.726 1.00 0.68 C ATOM 744 C LYS A 48 6.171 9.425 0.758 1.00 0.74 C ATOM 745 O LYS A 48 6.851 10.161 1.447 1.00 0.89 O ATOM 746 CB LYS A 48 5.586 10.114 -1.581 1.00 0.73 C ATOM 747 CG LYS A 48 6.095 10.109 -3.024 1.00 1.52 C ATOM 748 CD LYS A 48 5.354 11.177 -3.832 1.00 1.68 C ATOM 749 CE LYS A 48 6.237 11.645 -4.989 1.00 2.45 C ATOM 750 NZ LYS A 48 5.725 12.944 -5.512 1.00 2.97 N ATOM 0 H LYS A 48 5.360 7.615 -1.631 1.00 0.57 H new ATOM 0 HA LYS A 48 7.511 9.436 -0.949 1.00 0.68 H new ATOM 0 HB2 LYS A 48 4.552 9.771 -1.548 1.00 0.73 H new ATOM 0 HB3 LYS A 48 5.598 11.129 -1.183 1.00 0.73 H new ATOM 0 HG2 LYS A 48 7.167 10.303 -3.043 1.00 1.52 H new ATOM 0 HG3 LYS A 48 5.941 9.127 -3.472 1.00 1.52 H new ATOM 0 HD2 LYS A 48 4.417 10.773 -4.216 1.00 1.68 H new ATOM 0 HD3 LYS A 48 5.098 12.021 -3.191 1.00 1.68 H new ATOM 0 HE2 LYS A 48 7.267 11.757 -4.652 1.00 2.45 H new ATOM 0 HE3 LYS A 48 6.241 10.898 -5.782 1.00 2.45 H new ATOM 0 HZ1 LYS A 48 6.326 13.262 -6.299 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 4.749 12.822 -5.849 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 5.743 13.655 -4.753 1.00 2.97 H new ATOM 764 N TYR A 49 5.165 8.749 1.253 1.00 0.74 N ATOM 765 CA TYR A 49 4.788 8.839 2.695 1.00 0.89 C ATOM 766 C TYR A 49 6.017 8.498 3.561 1.00 0.80 C ATOM 767 O TYR A 49 6.884 7.777 3.108 1.00 0.85 O ATOM 768 CB TYR A 49 3.690 7.787 2.943 1.00 1.26 C ATOM 769 CG TYR A 49 2.694 8.236 3.987 1.00 1.01 C ATOM 770 CD1 TYR A 49 2.227 9.556 4.011 1.00 1.61 C ATOM 771 CD2 TYR A 49 2.228 7.315 4.935 1.00 1.94 C ATOM 772 CE1 TYR A 49 1.306 9.954 4.980 1.00 1.88 C ATOM 773 CE2 TYR A 49 1.300 7.716 5.903 1.00 1.88 C ATOM 774 CZ TYR A 49 0.841 9.036 5.928 1.00 1.32 C ATOM 775 OH TYR A 49 -0.072 9.432 6.882 1.00 1.71 O ATOM 0 H TYR A 49 4.576 8.124 0.703 1.00 0.74 H new ATOM 0 HA TYR A 49 4.438 9.840 2.947 1.00 0.89 H new ATOM 0 HB2 TYR A 49 3.167 7.583 2.009 1.00 1.26 H new ATOM 0 HB3 TYR A 49 4.151 6.852 3.261 1.00 1.26 H new ATOM 0 HD1 TYR A 49 2.580 10.267 3.278 1.00 1.61 H new ATOM 0 HD2 TYR A 49 2.585 6.296 4.919 1.00 1.94 H new ATOM 0 HE1 TYR A 49 0.951 10.974 4.999 1.00 1.88 H new ATOM 0 HE2 TYR A 49 0.938 7.005 6.631 1.00 1.88 H new ATOM 0 HH TYR A 49 -0.108 10.411 6.914 1.00 1.71 H new ATOM 785 N PRO A 50 6.068 8.992 4.790 1.00 0.83 N ATOM 786 CA PRO A 50 7.198 8.685 5.678 1.00 0.88 C ATOM 787 C PRO A 50 7.255 7.176 5.979 1.00 0.98 C ATOM 788 O PRO A 50 8.215 6.707 6.556 1.00 1.17 O ATOM 789 CB PRO A 50 6.936 9.491 6.959 1.00 1.00 C ATOM 790 CG PRO A 50 5.650 10.320 6.734 1.00 1.05 C ATOM 791 CD PRO A 50 5.049 9.886 5.389 1.00 1.00 C ATOM 0 HA PRO A 50 8.155 8.946 5.227 1.00 0.88 H new ATOM 0 HB2 PRO A 50 6.818 8.825 7.813 1.00 1.00 H new ATOM 0 HB3 PRO A 50 7.780 10.145 7.179 1.00 1.00 H new ATOM 0 HG2 PRO A 50 4.939 10.152 7.543 1.00 1.05 H new ATOM 0 HG3 PRO A 50 5.878 11.386 6.726 1.00 1.05 H new ATOM 0 HD2 PRO A 50 4.101 9.367 5.529 1.00 1.00 H new ATOM 0 HD3 PRO A 50 4.851 10.745 4.748 1.00 1.00 H new ATOM 799 N HIS A 51 6.240 6.408 5.596 1.00 0.99 N ATOM 800 CA HIS A 51 6.242 4.933 5.852 1.00 1.19 C ATOM 801 C HIS A 51 5.900 4.658 7.311 1.00 1.09 C ATOM 802 O HIS A 51 5.900 5.544 8.143 1.00 1.67 O ATOM 803 CB HIS A 51 7.597 4.293 5.512 1.00 1.75 C ATOM 804 CG HIS A 51 8.106 4.817 4.196 1.00 1.36 C ATOM 805 ND1 HIS A 51 9.295 5.524 4.093 1.00 2.07 N ATOM 806 CD2 HIS A 51 7.603 4.740 2.921 1.00 2.33 C ATOM 807 CE1 HIS A 51 9.466 5.838 2.796 1.00 2.56 C ATOM 808 NE2 HIS A 51 8.464 5.385 2.039 1.00 2.95 N ATOM 0 H HIS A 51 5.410 6.754 5.114 1.00 0.99 H new ATOM 0 HA HIS A 51 5.489 4.487 5.203 1.00 1.19 H new ATOM 0 HB2 HIS A 51 8.317 4.510 6.301 1.00 1.75 H new ATOM 0 HB3 HIS A 51 7.493 3.209 5.464 1.00 1.75 H new ATOM 0 HD2 HIS A 51 6.680 4.253 2.645 1.00 2.33 H new ATOM 0 HE1 HIS A 51 10.312 6.390 2.413 1.00 2.56 H new ATOM 0 HE2 HIS A 51 8.353 5.489 1.030 1.00 2.95 H new ATOM 816 N LYS A 52 5.596 3.423 7.614 1.00 1.02 N ATOM 817 CA LYS A 52 5.227 3.039 9.004 1.00 1.14 C ATOM 818 C LYS A 52 3.931 3.754 9.402 1.00 1.16 C ATOM 819 O LYS A 52 3.688 4.879 9.012 1.00 1.95 O ATOM 820 CB LYS A 52 6.349 3.417 9.982 1.00 1.55 C ATOM 821 CG LYS A 52 7.684 2.851 9.491 1.00 1.94 C ATOM 822 CD LYS A 52 8.819 3.787 9.913 1.00 2.66 C ATOM 823 CE LYS A 52 10.158 3.062 9.772 1.00 4.08 C ATOM 824 NZ LYS A 52 11.259 4.062 9.684 1.00 5.15 N ATOM 0 H LYS A 52 5.588 2.654 6.944 1.00 1.02 H new ATOM 0 HA LYS A 52 5.079 1.960 9.045 1.00 1.14 H new ATOM 0 HB2 LYS A 52 6.415 4.501 10.071 1.00 1.55 H new ATOM 0 HB3 LYS A 52 6.123 3.029 10.975 1.00 1.55 H new ATOM 0 HG2 LYS A 52 7.845 1.856 9.907 1.00 1.94 H new ATOM 0 HG3 LYS A 52 7.670 2.745 8.406 1.00 1.94 H new ATOM 0 HD2 LYS A 52 8.813 4.685 9.295 1.00 2.66 H new ATOM 0 HD3 LYS A 52 8.675 4.109 10.944 1.00 2.66 H new ATOM 0 HE2 LYS A 52 10.318 2.403 10.625 1.00 4.08 H new ATOM 0 HE3 LYS A 52 10.151 2.434 8.881 1.00 4.08 H new ATOM 0 HZ1 LYS A 52 12.169 3.568 9.588 1.00 5.15 H new ATOM 0 HZ2 LYS A 52 11.108 4.673 8.856 1.00 5.15 H new ATOM 0 HZ3 LYS A 52 11.270 4.643 10.546 1.00 5.15 H new ATOM 838 N ILE A 53 3.097 3.104 10.174 1.00 1.63 N ATOM 839 CA ILE A 53 1.812 3.736 10.598 1.00 1.75 C ATOM 840 C ILE A 53 1.566 3.446 12.080 1.00 1.70 C ATOM 841 O ILE A 53 1.420 2.307 12.481 1.00 2.08 O ATOM 842 CB ILE A 53 0.656 3.159 9.772 1.00 2.23 C ATOM 843 CG1 ILE A 53 1.003 3.203 8.273 1.00 1.82 C ATOM 844 CG2 ILE A 53 -0.616 3.972 10.031 1.00 3.37 C ATOM 845 CD1 ILE A 53 1.231 4.649 7.810 1.00 2.48 C ATOM 0 H ILE A 53 3.252 2.161 10.529 1.00 1.63 H new ATOM 0 HA ILE A 53 1.871 4.813 10.439 1.00 1.75 H new ATOM 0 HB ILE A 53 0.491 2.123 10.067 1.00 2.23 H new ATOM 0 HG12 ILE A 53 1.898 2.610 8.084 1.00 1.82 H new ATOM 0 HG13 ILE A 53 0.196 2.754 7.695 1.00 1.82 H new ATOM 0 HG21 ILE A 53 -1.437 3.561 9.443 1.00 3.37 H new ATOM 0 HG22 ILE A 53 -0.869 3.924 11.090 1.00 3.37 H new ATOM 0 HG23 ILE A 53 -0.449 5.010 9.744 1.00 3.37 H new ATOM 0 HD11 ILE A 53 1.475 4.657 6.748 1.00 2.48 H new ATOM 0 HD12 ILE A 53 0.326 5.232 7.979 1.00 2.48 H new ATOM 0 HD13 ILE A 53 2.055 5.086 8.375 1.00 2.48 H new ATOM 857 N LYS A 54 1.519 4.470 12.895 1.00 1.63 N ATOM 858 CA LYS A 54 1.284 4.265 14.358 1.00 1.98 C ATOM 859 C LYS A 54 -0.219 4.333 14.674 1.00 2.30 C ATOM 860 O LYS A 54 -0.614 4.850 15.703 1.00 3.66 O ATOM 861 CB LYS A 54 2.028 5.350 15.150 1.00 2.31 C ATOM 862 CG LYS A 54 1.512 6.744 14.759 1.00 3.59 C ATOM 863 CD LYS A 54 2.694 7.686 14.511 1.00 4.41 C ATOM 864 CE LYS A 54 2.326 9.101 14.963 1.00 5.74 C ATOM 865 NZ LYS A 54 1.585 9.793 13.870 1.00 7.11 N ATOM 0 H LYS A 54 1.634 5.442 12.609 1.00 1.63 H new ATOM 0 HA LYS A 54 1.656 3.281 14.643 1.00 1.98 H new ATOM 0 HB2 LYS A 54 1.888 5.190 16.219 1.00 2.31 H new ATOM 0 HB3 LYS A 54 3.098 5.283 14.955 1.00 2.31 H new ATOM 0 HG2 LYS A 54 0.896 6.675 13.862 1.00 3.59 H new ATOM 0 HG3 LYS A 54 0.878 7.142 15.551 1.00 3.59 H new ATOM 0 HD2 LYS A 54 3.571 7.336 15.055 1.00 4.41 H new ATOM 0 HD3 LYS A 54 2.955 7.688 13.453 1.00 4.41 H new ATOM 0 HE2 LYS A 54 1.713 9.059 15.863 1.00 5.74 H new ATOM 0 HE3 LYS A 54 3.227 9.659 15.217 1.00 5.74 H new ATOM 0 HZ1 LYS A 54 1.334 10.755 14.176 1.00 7.11 H new ATOM 0 HZ2 LYS A 54 2.185 9.845 13.022 1.00 7.11 H new ATOM 0 HZ3 LYS A 54 0.718 9.263 13.649 1.00 7.11 H new ATOM 879 N SER A 55 -1.057 3.818 13.806 1.00 1.72 N ATOM 880 CA SER A 55 -2.527 3.859 14.067 1.00 2.00 C ATOM 881 C SER A 55 -3.263 3.056 12.993 1.00 1.91 C ATOM 882 O SER A 55 -3.817 2.007 13.263 1.00 3.23 O ATOM 883 CB SER A 55 -3.009 5.310 14.039 1.00 2.26 C ATOM 884 OG SER A 55 -4.403 5.347 14.311 1.00 3.16 O ATOM 0 H SER A 55 -0.785 3.372 12.930 1.00 1.72 H new ATOM 0 HA SER A 55 -2.732 3.426 15.046 1.00 2.00 H new ATOM 0 HB2 SER A 55 -2.467 5.900 14.778 1.00 2.26 H new ATOM 0 HB3 SER A 55 -2.805 5.754 13.065 1.00 2.26 H new ATOM 0 HG SER A 55 -4.715 6.276 14.295 1.00 3.16 H new ATOM 890 N GLY A 56 -3.271 3.542 11.778 1.00 1.38 N ATOM 891 CA GLY A 56 -3.970 2.814 10.678 1.00 1.28 C ATOM 892 C GLY A 56 -4.827 3.797 9.879 1.00 1.03 C ATOM 893 O GLY A 56 -4.904 3.723 8.668 1.00 1.14 O ATOM 0 H GLY A 56 -2.822 4.415 11.500 1.00 1.38 H new ATOM 0 HA2 GLY A 56 -3.241 2.336 10.024 1.00 1.28 H new ATOM 0 HA3 GLY A 56 -4.595 2.023 11.091 1.00 1.28 H new ATOM 897 N ALA A 57 -5.467 4.719 10.552 1.00 1.05 N ATOM 898 CA ALA A 57 -6.321 5.717 9.842 1.00 1.06 C ATOM 899 C ALA A 57 -5.456 6.570 8.907 1.00 0.89 C ATOM 900 O ALA A 57 -5.950 7.152 7.960 1.00 0.93 O ATOM 901 CB ALA A 57 -7.005 6.622 10.869 1.00 1.32 C ATOM 0 H ALA A 57 -5.434 4.823 11.566 1.00 1.05 H new ATOM 0 HA ALA A 57 -7.075 5.193 9.255 1.00 1.06 H new ATOM 0 HB1 ALA A 57 -7.629 7.351 10.353 1.00 1.32 H new ATOM 0 HB2 ALA A 57 -7.625 6.017 11.531 1.00 1.32 H new ATOM 0 HB3 ALA A 57 -6.249 7.143 11.456 1.00 1.32 H new ATOM 907 N GLU A 58 -4.172 6.653 9.165 1.00 0.86 N ATOM 908 CA GLU A 58 -3.278 7.471 8.292 1.00 0.79 C ATOM 909 C GLU A 58 -3.288 6.906 6.870 1.00 0.64 C ATOM 910 O GLU A 58 -3.448 7.630 5.908 1.00 0.63 O ATOM 911 CB GLU A 58 -1.852 7.431 8.847 1.00 1.00 C ATOM 912 CG GLU A 58 -1.752 8.350 10.066 1.00 1.78 C ATOM 913 CD GLU A 58 -0.775 7.750 11.078 1.00 2.38 C ATOM 914 OE1 GLU A 58 0.301 7.347 10.667 1.00 2.87 O ATOM 915 OE2 GLU A 58 -1.119 7.702 12.248 1.00 3.57 O ATOM 0 H GLU A 58 -3.706 6.188 9.944 1.00 0.86 H new ATOM 0 HA GLU A 58 -3.634 8.501 8.273 1.00 0.79 H new ATOM 0 HB2 GLU A 58 -1.587 6.411 9.125 1.00 1.00 H new ATOM 0 HB3 GLU A 58 -1.144 7.747 8.081 1.00 1.00 H new ATOM 0 HG2 GLU A 58 -1.414 9.340 9.761 1.00 1.78 H new ATOM 0 HG3 GLU A 58 -2.734 8.475 10.522 1.00 1.78 H new ATOM 922 N ALA A 59 -3.119 5.617 6.731 1.00 0.74 N ATOM 923 CA ALA A 59 -3.116 4.998 5.372 1.00 0.87 C ATOM 924 C ALA A 59 -4.473 5.217 4.685 1.00 0.94 C ATOM 925 O ALA A 59 -4.592 5.072 3.483 1.00 1.19 O ATOM 926 CB ALA A 59 -2.850 3.497 5.499 1.00 1.20 C ATOM 0 H ALA A 59 -2.982 4.964 7.503 1.00 0.74 H new ATOM 0 HA ALA A 59 -2.334 5.464 4.772 1.00 0.87 H new ATOM 0 HB1 ALA A 59 -2.847 3.043 4.508 1.00 1.20 H new ATOM 0 HB2 ALA A 59 -1.882 3.338 5.974 1.00 1.20 H new ATOM 0 HB3 ALA A 59 -3.631 3.039 6.106 1.00 1.20 H new ATOM 932 N LYS A 60 -5.497 5.549 5.436 1.00 0.90 N ATOM 933 CA LYS A 60 -6.843 5.761 4.824 1.00 1.16 C ATOM 934 C LYS A 60 -6.931 7.149 4.179 1.00 1.16 C ATOM 935 O LYS A 60 -7.379 7.285 3.055 1.00 1.50 O ATOM 936 CB LYS A 60 -7.915 5.638 5.907 1.00 1.31 C ATOM 937 CG LYS A 60 -7.763 4.297 6.626 1.00 2.46 C ATOM 938 CD LYS A 60 -9.048 3.980 7.397 1.00 2.48 C ATOM 939 CE LYS A 60 -10.107 3.415 6.443 1.00 2.83 C ATOM 940 NZ LYS A 60 -11.261 4.354 6.371 1.00 2.89 N ATOM 0 H LYS A 60 -5.456 5.682 6.446 1.00 0.90 H new ATOM 0 HA LYS A 60 -7.000 5.006 4.053 1.00 1.16 H new ATOM 0 HB2 LYS A 60 -7.822 6.457 6.620 1.00 1.31 H new ATOM 0 HB3 LYS A 60 -8.907 5.713 5.462 1.00 1.31 H new ATOM 0 HG2 LYS A 60 -7.556 3.507 5.904 1.00 2.46 H new ATOM 0 HG3 LYS A 60 -6.916 4.334 7.311 1.00 2.46 H new ATOM 0 HD2 LYS A 60 -8.839 3.260 8.188 1.00 2.48 H new ATOM 0 HD3 LYS A 60 -9.425 4.882 7.878 1.00 2.48 H new ATOM 0 HE2 LYS A 60 -9.679 3.271 5.451 1.00 2.83 H new ATOM 0 HE3 LYS A 60 -10.441 2.437 6.791 1.00 2.83 H new ATOM 0 HZ1 LYS A 60 -11.916 4.042 5.626 1.00 2.89 H new ATOM 0 HZ2 LYS A 60 -11.757 4.366 7.285 1.00 2.89 H new ATOM 0 HZ3 LYS A 60 -10.917 5.311 6.152 1.00 2.89 H new ATOM 954 N LYS A 61 -6.527 8.182 4.881 1.00 0.97 N ATOM 955 CA LYS A 61 -6.613 9.558 4.302 1.00 1.21 C ATOM 956 C LYS A 61 -5.720 9.666 3.055 1.00 1.04 C ATOM 957 O LYS A 61 -5.951 10.494 2.194 1.00 1.22 O ATOM 958 CB LYS A 61 -6.206 10.608 5.359 1.00 1.40 C ATOM 959 CG LYS A 61 -4.691 10.584 5.606 1.00 1.33 C ATOM 960 CD LYS A 61 -4.393 11.061 7.028 1.00 1.85 C ATOM 961 CE LYS A 61 -2.989 11.668 7.073 1.00 2.25 C ATOM 962 NZ LYS A 61 -2.946 12.746 8.100 1.00 2.95 N ATOM 0 H LYS A 61 -6.144 8.131 5.825 1.00 0.97 H new ATOM 0 HA LYS A 61 -7.643 9.752 4.004 1.00 1.21 H new ATOM 0 HB2 LYS A 61 -6.508 11.601 5.025 1.00 1.40 H new ATOM 0 HB3 LYS A 61 -6.733 10.412 6.293 1.00 1.40 H new ATOM 0 HG2 LYS A 61 -4.305 9.575 5.462 1.00 1.33 H new ATOM 0 HG3 LYS A 61 -4.185 11.224 4.884 1.00 1.33 H new ATOM 0 HD2 LYS A 61 -5.132 11.800 7.338 1.00 1.85 H new ATOM 0 HD3 LYS A 61 -4.464 10.227 7.726 1.00 1.85 H new ATOM 0 HE2 LYS A 61 -2.255 10.897 7.309 1.00 2.25 H new ATOM 0 HE3 LYS A 61 -2.724 12.072 6.096 1.00 2.25 H new ATOM 0 HZ1 LYS A 61 -1.992 13.159 8.131 1.00 2.95 H new ATOM 0 HZ2 LYS A 61 -3.635 13.486 7.856 1.00 2.95 H new ATOM 0 HZ3 LYS A 61 -3.181 12.348 9.032 1.00 2.95 H new ATOM 976 N LEU A 62 -4.701 8.839 2.951 1.00 0.81 N ATOM 977 CA LEU A 62 -3.795 8.906 1.755 1.00 0.84 C ATOM 978 C LEU A 62 -4.630 8.797 0.457 1.00 1.05 C ATOM 979 O LEU A 62 -5.167 7.743 0.184 1.00 1.40 O ATOM 980 CB LEU A 62 -2.791 7.740 1.774 1.00 0.90 C ATOM 981 CG LEU A 62 -2.165 7.533 3.166 1.00 1.06 C ATOM 982 CD1 LEU A 62 -0.988 6.567 3.035 1.00 1.06 C ATOM 983 CD2 LEU A 62 -1.646 8.858 3.744 1.00 1.49 C ATOM 0 H LEU A 62 -4.459 8.125 3.638 1.00 0.81 H new ATOM 0 HA LEU A 62 -3.261 9.856 1.788 1.00 0.84 H new ATOM 0 HB2 LEU A 62 -3.295 6.824 1.464 1.00 0.90 H new ATOM 0 HB3 LEU A 62 -2.001 7.931 1.047 1.00 0.90 H new ATOM 0 HG LEU A 62 -2.929 7.135 3.834 1.00 1.06 H new ATOM 0 HD11 LEU A 62 -0.535 6.411 4.014 1.00 1.06 H new ATOM 0 HD12 LEU A 62 -1.342 5.614 2.643 1.00 1.06 H new ATOM 0 HD13 LEU A 62 -0.247 6.987 2.355 1.00 1.06 H new ATOM 0 HD21 LEU A 62 -1.210 8.680 4.727 1.00 1.49 H new ATOM 0 HD22 LEU A 62 -0.887 9.272 3.080 1.00 1.49 H new ATOM 0 HD23 LEU A 62 -2.472 9.563 3.836 1.00 1.49 H new ATOM 995 N PRO A 63 -4.726 9.869 -0.319 1.00 1.07 N ATOM 996 CA PRO A 63 -5.502 9.831 -1.574 1.00 1.37 C ATOM 997 C PRO A 63 -4.861 8.840 -2.552 1.00 1.68 C ATOM 998 O PRO A 63 -4.001 9.198 -3.335 1.00 2.67 O ATOM 999 CB PRO A 63 -5.433 11.263 -2.130 1.00 1.46 C ATOM 1000 CG PRO A 63 -4.545 12.098 -1.175 1.00 1.43 C ATOM 1001 CD PRO A 63 -4.097 11.178 -0.028 1.00 1.12 C ATOM 0 HA PRO A 63 -6.531 9.508 -1.419 1.00 1.37 H new ATOM 0 HB2 PRO A 63 -5.016 11.262 -3.137 1.00 1.46 H new ATOM 0 HB3 PRO A 63 -6.431 11.695 -2.199 1.00 1.46 H new ATOM 0 HG2 PRO A 63 -3.680 12.495 -1.707 1.00 1.43 H new ATOM 0 HG3 PRO A 63 -5.100 12.952 -0.786 1.00 1.43 H new ATOM 0 HD2 PRO A 63 -3.011 11.094 0.010 1.00 1.12 H new ATOM 0 HD3 PRO A 63 -4.421 11.565 0.938 1.00 1.12 H new ATOM 1009 N GLY A 64 -5.273 7.599 -2.507 1.00 1.62 N ATOM 1010 CA GLY A 64 -4.692 6.578 -3.428 1.00 1.99 C ATOM 1011 C GLY A 64 -4.802 5.194 -2.787 1.00 1.75 C ATOM 1012 O GLY A 64 -4.995 4.202 -3.463 1.00 1.94 O ATOM 0 H GLY A 64 -5.989 7.249 -1.870 1.00 1.62 H new ATOM 0 HA2 GLY A 64 -5.218 6.592 -4.382 1.00 1.99 H new ATOM 0 HA3 GLY A 64 -3.648 6.812 -3.636 1.00 1.99 H new ATOM 1016 N VAL A 65 -4.685 5.124 -1.485 1.00 1.56 N ATOM 1017 CA VAL A 65 -4.787 3.804 -0.788 1.00 1.56 C ATOM 1018 C VAL A 65 -6.182 3.690 -0.167 1.00 1.62 C ATOM 1019 O VAL A 65 -6.411 4.114 0.950 1.00 2.26 O ATOM 1020 CB VAL A 65 -3.722 3.664 0.326 1.00 1.61 C ATOM 1021 CG1 VAL A 65 -3.317 2.191 0.442 1.00 1.77 C ATOM 1022 CG2 VAL A 65 -2.465 4.494 0.013 1.00 1.86 C ATOM 0 H VAL A 65 -4.523 5.924 -0.873 1.00 1.56 H new ATOM 0 HA VAL A 65 -4.616 3.012 -1.517 1.00 1.56 H new ATOM 0 HB VAL A 65 -4.154 4.028 1.258 1.00 1.61 H new ATOM 0 HG11 VAL A 65 -2.566 2.081 1.225 1.00 1.77 H new ATOM 0 HG12 VAL A 65 -4.192 1.592 0.692 1.00 1.77 H new ATOM 0 HG13 VAL A 65 -2.904 1.851 -0.508 1.00 1.77 H new ATOM 0 HG21 VAL A 65 -1.739 4.372 0.817 1.00 1.86 H new ATOM 0 HG22 VAL A 65 -2.028 4.153 -0.926 1.00 1.86 H new ATOM 0 HG23 VAL A 65 -2.736 5.546 -0.074 1.00 1.86 H new ATOM 1032 N GLY A 66 -7.117 3.130 -0.893 1.00 1.68 N ATOM 1033 CA GLY A 66 -8.508 2.989 -0.365 1.00 2.11 C ATOM 1034 C GLY A 66 -8.505 2.138 0.907 1.00 1.57 C ATOM 1035 O GLY A 66 -7.483 1.955 1.540 1.00 2.79 O ATOM 0 H GLY A 66 -6.975 2.763 -1.834 1.00 1.68 H new ATOM 0 HA2 GLY A 66 -8.926 3.973 -0.152 1.00 2.11 H new ATOM 0 HA3 GLY A 66 -9.146 2.528 -1.119 1.00 2.11 H new ATOM 1039 N THR A 67 -9.648 1.619 1.285 1.00 1.27 N ATOM 1040 CA THR A 67 -9.725 0.781 2.519 1.00 2.05 C ATOM 1041 C THR A 67 -9.314 -0.657 2.194 1.00 1.81 C ATOM 1042 O THR A 67 -8.796 -1.365 3.036 1.00 3.08 O ATOM 1043 CB THR A 67 -11.157 0.796 3.064 1.00 3.27 C ATOM 1044 OG1 THR A 67 -11.258 -0.123 4.143 1.00 5.07 O ATOM 1045 CG2 THR A 67 -12.141 0.396 1.961 1.00 3.19 C ATOM 0 H THR A 67 -10.532 1.741 0.790 1.00 1.27 H new ATOM 0 HA THR A 67 -9.048 1.187 3.271 1.00 2.05 H new ATOM 0 HB THR A 67 -11.399 1.801 3.411 1.00 3.27 H new ATOM 0 HG1 THR A 67 -12.173 -0.115 4.495 1.00 5.07 H new ATOM 0 HG21 THR A 67 -13.156 0.409 2.357 1.00 3.19 H new ATOM 0 HG22 THR A 67 -12.065 1.101 1.133 1.00 3.19 H new ATOM 0 HG23 THR A 67 -11.903 -0.607 1.607 1.00 3.19 H new ATOM 1053 N LYS A 68 -9.540 -1.091 0.980 1.00 1.05 N ATOM 1054 CA LYS A 68 -9.162 -2.483 0.597 1.00 0.92 C ATOM 1055 C LYS A 68 -7.637 -2.604 0.590 1.00 0.79 C ATOM 1056 O LYS A 68 -7.086 -3.635 0.932 1.00 1.03 O ATOM 1057 CB LYS A 68 -9.711 -2.799 -0.798 1.00 1.25 C ATOM 1058 CG LYS A 68 -11.011 -3.597 -0.668 1.00 1.85 C ATOM 1059 CD LYS A 68 -10.683 -5.061 -0.362 1.00 2.21 C ATOM 1060 CE LYS A 68 -11.980 -5.871 -0.279 1.00 3.07 C ATOM 1061 NZ LYS A 68 -12.404 -5.989 1.145 1.00 4.35 N ATOM 0 H LYS A 68 -9.971 -0.540 0.237 1.00 1.05 H new ATOM 0 HA LYS A 68 -9.582 -3.188 1.314 1.00 0.92 H new ATOM 0 HB2 LYS A 68 -9.893 -1.875 -1.347 1.00 1.25 H new ATOM 0 HB3 LYS A 68 -8.978 -3.369 -1.368 1.00 1.25 H new ATOM 0 HG2 LYS A 68 -11.629 -3.178 0.126 1.00 1.85 H new ATOM 0 HG3 LYS A 68 -11.587 -3.527 -1.591 1.00 1.85 H new ATOM 0 HD2 LYS A 68 -10.036 -5.469 -1.139 1.00 2.21 H new ATOM 0 HD3 LYS A 68 -10.136 -5.133 0.578 1.00 2.21 H new ATOM 0 HE2 LYS A 68 -12.762 -5.386 -0.863 1.00 3.07 H new ATOM 0 HE3 LYS A 68 -11.830 -6.862 -0.708 1.00 3.07 H new ATOM 0 HZ1 LYS A 68 -13.285 -6.539 1.201 1.00 4.35 H new ATOM 0 HZ2 LYS A 68 -11.660 -6.470 1.690 1.00 4.35 H new ATOM 0 HZ3 LYS A 68 -12.563 -5.040 1.540 1.00 4.35 H new ATOM 1075 N ILE A 69 -6.952 -1.556 0.210 1.00 0.72 N ATOM 1076 CA ILE A 69 -5.461 -1.597 0.182 1.00 0.64 C ATOM 1077 C ILE A 69 -4.926 -1.223 1.564 1.00 0.55 C ATOM 1078 O ILE A 69 -3.893 -1.704 1.989 1.00 0.55 O ATOM 1079 CB ILE A 69 -4.932 -0.595 -0.849 1.00 0.70 C ATOM 1080 CG1 ILE A 69 -5.589 -0.856 -2.209 1.00 0.90 C ATOM 1081 CG2 ILE A 69 -3.415 -0.753 -0.978 1.00 0.83 C ATOM 1082 CD1 ILE A 69 -5.872 0.477 -2.903 1.00 2.50 C ATOM 0 H ILE A 69 -7.364 -0.670 -0.083 1.00 0.72 H new ATOM 0 HA ILE A 69 -5.132 -2.600 -0.089 1.00 0.64 H new ATOM 0 HB ILE A 69 -5.169 0.418 -0.523 1.00 0.70 H new ATOM 0 HG12 ILE A 69 -4.935 -1.469 -2.829 1.00 0.90 H new ATOM 0 HG13 ILE A 69 -6.516 -1.413 -2.076 1.00 0.90 H new ATOM 0 HG21 ILE A 69 -3.036 -0.041 -1.711 1.00 0.83 H new ATOM 0 HG22 ILE A 69 -2.946 -0.564 -0.012 1.00 0.83 H new ATOM 0 HG23 ILE A 69 -3.181 -1.767 -1.302 1.00 0.83 H new ATOM 0 HD11 ILE A 69 -6.339 0.292 -3.870 1.00 2.50 H new ATOM 0 HD12 ILE A 69 -6.542 1.074 -2.285 1.00 2.50 H new ATOM 0 HD13 ILE A 69 -4.936 1.017 -3.049 1.00 2.50 H new ATOM 1094 N ALA A 70 -5.626 -0.369 2.267 1.00 0.59 N ATOM 1095 CA ALA A 70 -5.172 0.050 3.627 1.00 0.61 C ATOM 1096 C ALA A 70 -5.078 -1.174 4.543 1.00 0.60 C ATOM 1097 O ALA A 70 -4.329 -1.180 5.500 1.00 0.61 O ATOM 1098 CB ALA A 70 -6.169 1.051 4.212 1.00 0.75 C ATOM 0 H ALA A 70 -6.498 0.058 1.955 1.00 0.59 H new ATOM 0 HA ALA A 70 -4.190 0.517 3.550 1.00 0.61 H new ATOM 0 HB1 ALA A 70 -5.838 1.357 5.204 1.00 0.75 H new ATOM 0 HB2 ALA A 70 -6.229 1.925 3.564 1.00 0.75 H new ATOM 0 HB3 ALA A 70 -7.152 0.585 4.285 1.00 0.75 H new ATOM 1104 N GLU A 71 -5.827 -2.211 4.255 1.00 0.68 N ATOM 1105 CA GLU A 71 -5.776 -3.437 5.104 1.00 0.75 C ATOM 1106 C GLU A 71 -4.379 -4.054 5.005 1.00 0.68 C ATOM 1107 O GLU A 71 -3.833 -4.539 5.978 1.00 0.68 O ATOM 1108 CB GLU A 71 -6.818 -4.443 4.611 1.00 0.92 C ATOM 1109 CG GLU A 71 -7.364 -5.238 5.799 1.00 1.42 C ATOM 1110 CD GLU A 71 -8.834 -5.581 5.552 1.00 1.88 C ATOM 1111 OE1 GLU A 71 -9.549 -4.721 5.065 1.00 2.64 O ATOM 1112 OE2 GLU A 71 -9.219 -6.698 5.854 1.00 2.84 O ATOM 0 H GLU A 71 -6.472 -2.259 3.466 1.00 0.68 H new ATOM 0 HA GLU A 71 -5.990 -3.178 6.141 1.00 0.75 H new ATOM 0 HB2 GLU A 71 -7.630 -3.922 4.105 1.00 0.92 H new ATOM 0 HB3 GLU A 71 -6.370 -5.119 3.883 1.00 0.92 H new ATOM 0 HG2 GLU A 71 -6.785 -6.151 5.936 1.00 1.42 H new ATOM 0 HG3 GLU A 71 -7.264 -4.657 6.716 1.00 1.42 H new ATOM 1119 N LYS A 72 -3.800 -4.032 3.833 1.00 0.68 N ATOM 1120 CA LYS A 72 -2.434 -4.606 3.650 1.00 0.70 C ATOM 1121 C LYS A 72 -1.399 -3.682 4.300 1.00 0.63 C ATOM 1122 O LYS A 72 -0.337 -4.119 4.705 1.00 0.76 O ATOM 1123 CB LYS A 72 -2.132 -4.736 2.155 1.00 0.78 C ATOM 1124 CG LYS A 72 -1.208 -5.932 1.922 1.00 1.69 C ATOM 1125 CD LYS A 72 -2.046 -7.204 1.777 1.00 1.74 C ATOM 1126 CE LYS A 72 -1.311 -8.200 0.877 1.00 2.37 C ATOM 1127 NZ LYS A 72 -0.375 -9.016 1.701 1.00 3.63 N ATOM 0 H LYS A 72 -4.217 -3.639 2.990 1.00 0.68 H new ATOM 0 HA LYS A 72 -2.388 -5.589 4.118 1.00 0.70 H new ATOM 0 HB2 LYS A 72 -3.059 -4.865 1.596 1.00 0.78 H new ATOM 0 HB3 LYS A 72 -1.663 -3.823 1.788 1.00 0.78 H new ATOM 0 HG2 LYS A 72 -0.610 -5.774 1.025 1.00 1.69 H new ATOM 0 HG3 LYS A 72 -0.512 -6.035 2.755 1.00 1.69 H new ATOM 0 HD2 LYS A 72 -2.226 -7.647 2.756 1.00 1.74 H new ATOM 0 HD3 LYS A 72 -3.020 -6.964 1.352 1.00 1.74 H new ATOM 0 HE2 LYS A 72 -2.028 -8.848 0.372 1.00 2.37 H new ATOM 0 HE3 LYS A 72 -0.760 -7.668 0.101 1.00 2.37 H new ATOM 0 HZ1 LYS A 72 0.125 -9.693 1.090 1.00 3.63 H new ATOM 0 HZ2 LYS A 72 0.316 -8.391 2.163 1.00 3.63 H new ATOM 0 HZ3 LYS A 72 -0.912 -9.534 2.426 1.00 3.63 H new ATOM 1141 N ILE A 73 -1.703 -2.411 4.406 1.00 0.54 N ATOM 1142 CA ILE A 73 -0.740 -1.456 5.031 1.00 0.53 C ATOM 1143 C ILE A 73 -0.632 -1.769 6.527 1.00 0.52 C ATOM 1144 O ILE A 73 0.450 -1.837 7.084 1.00 0.60 O ATOM 1145 CB ILE A 73 -1.231 -0.010 4.839 1.00 0.57 C ATOM 1146 CG1 ILE A 73 -1.654 0.232 3.377 1.00 0.78 C ATOM 1147 CG2 ILE A 73 -0.109 0.967 5.205 1.00 0.66 C ATOM 1148 CD1 ILE A 73 -0.491 -0.071 2.428 1.00 0.94 C ATOM 0 H ILE A 73 -2.578 -1.995 4.086 1.00 0.54 H new ATOM 0 HA ILE A 73 0.236 -1.561 4.558 1.00 0.53 H new ATOM 0 HB ILE A 73 -2.092 0.151 5.488 1.00 0.57 H new ATOM 0 HG12 ILE A 73 -2.508 -0.399 3.129 1.00 0.78 H new ATOM 0 HG13 ILE A 73 -1.975 1.266 3.251 1.00 0.78 H new ATOM 0 HG21 ILE A 73 -0.459 1.990 5.068 1.00 0.66 H new ATOM 0 HG22 ILE A 73 0.178 0.818 6.246 1.00 0.66 H new ATOM 0 HG23 ILE A 73 0.753 0.789 4.562 1.00 0.66 H new ATOM 0 HD11 ILE A 73 -0.806 0.105 1.399 1.00 0.94 H new ATOM 0 HD12 ILE A 73 0.351 0.579 2.666 1.00 0.94 H new ATOM 0 HD13 ILE A 73 -0.190 -1.112 2.542 1.00 0.94 H new ATOM 1160 N ASP A 74 -1.751 -1.969 7.176 1.00 0.60 N ATOM 1161 CA ASP A 74 -1.737 -2.288 8.632 1.00 0.68 C ATOM 1162 C ASP A 74 -1.170 -3.694 8.839 1.00 0.69 C ATOM 1163 O ASP A 74 -0.592 -3.991 9.867 1.00 0.79 O ATOM 1164 CB ASP A 74 -3.162 -2.227 9.181 1.00 0.78 C ATOM 1165 CG ASP A 74 -3.661 -0.781 9.151 1.00 1.89 C ATOM 1166 OD1 ASP A 74 -3.106 0.031 9.871 1.00 2.69 O ATOM 1167 OD2 ASP A 74 -4.590 -0.512 8.407 1.00 3.09 O ATOM 0 H ASP A 74 -2.679 -1.924 6.755 1.00 0.60 H new ATOM 0 HA ASP A 74 -1.115 -1.564 9.157 1.00 0.68 H new ATOM 0 HB2 ASP A 74 -3.819 -2.862 8.587 1.00 0.78 H new ATOM 0 HB3 ASP A 74 -3.186 -2.610 10.201 1.00 0.78 H new ATOM 1172 N GLU A 75 -1.327 -4.562 7.866 1.00 0.68 N ATOM 1173 CA GLU A 75 -0.796 -5.952 7.998 1.00 0.78 C ATOM 1174 C GLU A 75 0.721 -5.897 8.191 1.00 0.82 C ATOM 1175 O GLU A 75 1.282 -6.635 8.978 1.00 0.92 O ATOM 1176 CB GLU A 75 -1.124 -6.748 6.733 1.00 0.84 C ATOM 1177 CG GLU A 75 -0.965 -8.244 7.013 1.00 1.25 C ATOM 1178 CD GLU A 75 -2.214 -8.772 7.721 1.00 2.03 C ATOM 1179 OE1 GLU A 75 -2.747 -8.058 8.554 1.00 3.34 O ATOM 1180 OE2 GLU A 75 -2.617 -9.883 7.417 1.00 2.63 O ATOM 0 H GLU A 75 -1.802 -4.364 6.985 1.00 0.68 H new ATOM 0 HA GLU A 75 -1.256 -6.439 8.858 1.00 0.78 H new ATOM 0 HB2 GLU A 75 -2.143 -6.534 6.411 1.00 0.84 H new ATOM 0 HB3 GLU A 75 -0.463 -6.447 5.920 1.00 0.84 H new ATOM 0 HG2 GLU A 75 -0.809 -8.784 6.079 1.00 1.25 H new ATOM 0 HG3 GLU A 75 -0.084 -8.416 7.632 1.00 1.25 H new ATOM 1187 N PHE A 76 1.383 -5.017 7.483 1.00 0.80 N ATOM 1188 CA PHE A 76 2.865 -4.896 7.627 1.00 0.90 C ATOM 1189 C PHE A 76 3.185 -4.422 9.034 1.00 0.92 C ATOM 1190 O PHE A 76 4.031 -4.972 9.713 1.00 1.06 O ATOM 1191 CB PHE A 76 3.424 -3.877 6.620 1.00 1.05 C ATOM 1192 CG PHE A 76 2.780 -4.046 5.257 1.00 0.94 C ATOM 1193 CD1 PHE A 76 2.614 -5.321 4.701 1.00 1.86 C ATOM 1194 CD2 PHE A 76 2.352 -2.915 4.550 1.00 2.10 C ATOM 1195 CE1 PHE A 76 2.020 -5.462 3.439 1.00 2.17 C ATOM 1196 CE2 PHE A 76 1.760 -3.057 3.290 1.00 2.26 C ATOM 1197 CZ PHE A 76 1.594 -4.331 2.735 1.00 1.68 C ATOM 0 H PHE A 76 0.960 -4.377 6.811 1.00 0.80 H new ATOM 0 HA PHE A 76 3.320 -5.868 7.436 1.00 0.90 H new ATOM 0 HB2 PHE A 76 3.248 -2.865 6.986 1.00 1.05 H new ATOM 0 HB3 PHE A 76 4.503 -4.001 6.533 1.00 1.05 H new ATOM 0 HD1 PHE A 76 2.943 -6.195 5.244 1.00 1.86 H new ATOM 0 HD2 PHE A 76 2.479 -1.932 4.978 1.00 2.10 H new ATOM 0 HE1 PHE A 76 1.891 -6.445 3.010 1.00 2.17 H new ATOM 0 HE2 PHE A 76 1.431 -2.184 2.746 1.00 2.26 H new ATOM 0 HZ PHE A 76 1.137 -4.441 1.763 1.00 1.68 H new ATOM 1207 N LEU A 77 2.525 -3.388 9.460 1.00 0.92 N ATOM 1208 CA LEU A 77 2.785 -2.833 10.816 1.00 1.09 C ATOM 1209 C LEU A 77 1.826 -3.446 11.843 1.00 1.12 C ATOM 1210 O LEU A 77 1.588 -2.874 12.891 1.00 1.40 O ATOM 1211 CB LEU A 77 2.618 -1.316 10.758 1.00 1.25 C ATOM 1212 CG LEU A 77 3.473 -0.757 9.608 1.00 1.15 C ATOM 1213 CD1 LEU A 77 2.714 0.358 8.896 1.00 1.68 C ATOM 1214 CD2 LEU A 77 4.790 -0.224 10.165 1.00 2.25 C ATOM 0 H LEU A 77 1.809 -2.897 8.924 1.00 0.92 H new ATOM 0 HA LEU A 77 3.800 -3.079 11.128 1.00 1.09 H new ATOM 0 HB2 LEU A 77 1.570 -1.059 10.606 1.00 1.25 H new ATOM 0 HB3 LEU A 77 2.922 -0.868 11.704 1.00 1.25 H new ATOM 0 HG LEU A 77 3.684 -1.552 8.892 1.00 1.15 H new ATOM 0 HD11 LEU A 77 3.323 0.751 8.082 1.00 1.68 H new ATOM 0 HD12 LEU A 77 1.781 -0.037 8.493 1.00 1.68 H new ATOM 0 HD13 LEU A 77 2.494 1.158 9.603 1.00 1.68 H new ATOM 0 HD21 LEU A 77 5.396 0.172 9.350 1.00 2.25 H new ATOM 0 HD22 LEU A 77 4.586 0.569 10.884 1.00 2.25 H new ATOM 0 HD23 LEU A 77 5.330 -1.032 10.659 1.00 2.25 H new ATOM 1226 N ALA A 78 1.278 -4.604 11.558 1.00 0.99 N ATOM 1227 CA ALA A 78 0.345 -5.250 12.524 1.00 1.08 C ATOM 1228 C ALA A 78 1.154 -5.861 13.668 1.00 1.40 C ATOM 1229 O ALA A 78 0.696 -5.933 14.793 1.00 1.82 O ATOM 1230 CB ALA A 78 -0.445 -6.351 11.815 1.00 1.15 C ATOM 0 H ALA A 78 1.439 -5.126 10.697 1.00 0.99 H new ATOM 0 HA ALA A 78 -0.347 -4.506 12.918 1.00 1.08 H new ATOM 0 HB1 ALA A 78 -1.127 -6.823 12.523 1.00 1.15 H new ATOM 0 HB2 ALA A 78 -1.016 -5.918 10.994 1.00 1.15 H new ATOM 0 HB3 ALA A 78 0.245 -7.098 11.422 1.00 1.15 H new