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 Single : A 16 THR OG1 : rot -139:sc= -4.52! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.144 K(o=-0.14,f=-1.6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.051) USER MOD Single : A 34 HIS : no HD1:sc= -0.246 K(o=-0.25,f=-1.6!) 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= -0.363 X(o=-0.36,f=-0.44) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= -0.0277 (180deg=-0.206) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -157:sc= -0.0237 (180deg=-0.258) USER MOD Single : A 49 TYR OH : rot 28:sc= -0.661 USER MOD Single : A 51 HIS : no HE2:sc= -5.48! C(o=-5.5!,f=-10!) 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+ 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 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.1) USER MOD Single : A 72 LYS NZ :NH3+ 154:sc= -0.444 (180deg=-0.981) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.606 0.651 9.220 1.00 1.73 N ATOM 203 CA GLY A 13 8.749 0.987 7.772 1.00 1.55 C ATOM 204 C GLY A 13 8.651 -0.291 6.936 1.00 1.44 C ATOM 205 O GLY A 13 8.586 -1.385 7.466 1.00 2.09 O ATOM 0 HA2 GLY A 13 7.971 1.690 7.473 1.00 1.55 H new ATOM 0 HA3 GLY A 13 9.706 1.477 7.595 1.00 1.55 H new ATOM 209 N GLY A 14 8.637 -0.158 5.634 1.00 1.39 N ATOM 210 CA GLY A 14 8.543 -1.359 4.753 1.00 1.33 C ATOM 211 C GLY A 14 7.141 -1.439 4.143 1.00 1.13 C ATOM 212 O GLY A 14 6.599 -2.511 3.953 1.00 1.27 O ATOM 0 H GLY A 14 8.687 0.734 5.143 1.00 1.39 H new ATOM 0 HA2 GLY A 14 9.292 -1.303 3.963 1.00 1.33 H new ATOM 0 HA3 GLY A 14 8.753 -2.261 5.327 1.00 1.33 H new ATOM 216 N ILE A 15 6.552 -0.310 3.838 1.00 0.92 N ATOM 217 CA ILE A 15 5.182 -0.309 3.243 1.00 0.81 C ATOM 218 C ILE A 15 5.272 -0.369 1.726 1.00 0.68 C ATOM 219 O ILE A 15 4.815 -1.303 1.099 1.00 0.82 O ATOM 220 CB ILE A 15 4.452 0.985 3.612 1.00 0.68 C ATOM 221 CG1 ILE A 15 4.442 1.155 5.133 1.00 0.84 C ATOM 222 CG2 ILE A 15 3.006 0.928 3.099 1.00 0.75 C ATOM 223 CD1 ILE A 15 3.513 2.310 5.503 1.00 1.15 C ATOM 0 H ILE A 15 6.963 0.613 3.976 1.00 0.92 H new ATOM 0 HA ILE A 15 4.644 -1.175 3.628 1.00 0.81 H new ATOM 0 HB ILE A 15 4.968 1.829 3.154 1.00 0.68 H new ATOM 0 HG12 ILE A 15 4.106 0.235 5.612 1.00 0.84 H new ATOM 0 HG13 ILE A 15 5.451 1.353 5.495 1.00 0.84 H new ATOM 0 HG21 ILE A 15 2.489 1.851 3.363 1.00 0.75 H new ATOM 0 HG22 ILE A 15 3.009 0.812 2.015 1.00 0.75 H new ATOM 0 HG23 ILE A 15 2.492 0.081 3.554 1.00 0.75 H new ATOM 0 HD11 ILE A 15 3.502 2.436 6.586 1.00 1.15 H new ATOM 0 HD12 ILE A 15 3.869 3.228 5.035 1.00 1.15 H new ATOM 0 HD13 ILE A 15 2.504 2.092 5.153 1.00 1.15 H new ATOM 235 N THR A 16 5.819 0.659 1.137 1.00 0.51 N ATOM 236 CA THR A 16 5.903 0.726 -0.341 1.00 0.47 C ATOM 237 C THR A 16 6.632 -0.501 -0.911 1.00 0.49 C ATOM 238 O THR A 16 6.494 -0.820 -2.075 1.00 0.51 O ATOM 239 CB THR A 16 6.649 1.996 -0.742 1.00 0.51 C ATOM 240 OG1 THR A 16 6.789 2.037 -2.154 1.00 0.63 O ATOM 241 CG2 THR A 16 8.028 2.014 -0.088 1.00 0.61 C ATOM 0 H THR A 16 6.214 1.462 1.626 1.00 0.51 H new ATOM 0 HA THR A 16 4.892 0.739 -0.747 1.00 0.47 H new ATOM 0 HB THR A 16 6.084 2.866 -0.408 1.00 0.51 H new ATOM 0 HG1 THR A 16 7.685 2.360 -2.385 1.00 0.63 H new ATOM 0 HG21 THR A 16 8.556 2.922 -0.378 1.00 0.61 H new ATOM 0 HG22 THR A 16 7.917 1.989 0.996 1.00 0.61 H new ATOM 0 HG23 THR A 16 8.597 1.144 -0.415 1.00 0.61 H new ATOM 249 N ASP A 17 7.416 -1.180 -0.107 1.00 0.54 N ATOM 250 CA ASP A 17 8.158 -2.374 -0.611 1.00 0.60 C ATOM 251 C ASP A 17 7.201 -3.564 -0.751 1.00 0.59 C ATOM 252 O ASP A 17 7.313 -4.353 -1.672 1.00 0.80 O ATOM 253 CB ASP A 17 9.272 -2.733 0.374 1.00 0.73 C ATOM 254 CG ASP A 17 10.245 -3.710 -0.289 1.00 1.79 C ATOM 255 OD1 ASP A 17 11.090 -3.254 -1.042 1.00 2.32 O ATOM 256 OD2 ASP A 17 10.129 -4.896 -0.033 1.00 3.23 O ATOM 0 H ASP A 17 7.572 -0.957 0.876 1.00 0.54 H new ATOM 0 HA ASP A 17 8.588 -2.143 -1.586 1.00 0.60 H new ATOM 0 HB2 ASP A 17 9.801 -1.832 0.686 1.00 0.73 H new ATOM 0 HB3 ASP A 17 8.847 -3.180 1.273 1.00 0.73 H new ATOM 261 N MET A 18 6.270 -3.703 0.158 1.00 0.53 N ATOM 262 CA MET A 18 5.308 -4.845 0.088 1.00 0.56 C ATOM 263 C MET A 18 4.146 -4.506 -0.855 1.00 0.50 C ATOM 264 O MET A 18 3.474 -5.389 -1.361 1.00 0.54 O ATOM 265 CB MET A 18 4.758 -5.130 1.486 1.00 0.65 C ATOM 266 CG MET A 18 5.655 -6.150 2.190 1.00 1.21 C ATOM 267 SD MET A 18 5.409 -7.782 1.446 1.00 2.34 S ATOM 268 CE MET A 18 6.400 -8.722 2.633 1.00 2.24 C ATOM 0 H MET A 18 6.134 -3.073 0.948 1.00 0.53 H new ATOM 0 HA MET A 18 5.829 -5.723 -0.293 1.00 0.56 H new ATOM 0 HB2 MET A 18 4.714 -4.208 2.066 1.00 0.65 H new ATOM 0 HB3 MET A 18 3.740 -5.512 1.417 1.00 0.65 H new ATOM 0 HG2 MET A 18 6.700 -5.853 2.104 1.00 1.21 H new ATOM 0 HG3 MET A 18 5.420 -6.184 3.254 1.00 1.21 H new ATOM 0 HE1 MET A 18 6.388 -9.778 2.362 1.00 2.24 H new ATOM 0 HE2 MET A 18 7.427 -8.356 2.621 1.00 2.24 H new ATOM 0 HE3 MET A 18 5.983 -8.600 3.633 1.00 2.24 H new ATOM 278 N LEU A 19 3.910 -3.241 -1.106 1.00 0.46 N ATOM 279 CA LEU A 19 2.801 -2.853 -2.019 1.00 0.46 C ATOM 280 C LEU A 19 3.304 -2.999 -3.452 1.00 0.44 C ATOM 281 O LEU A 19 2.599 -3.446 -4.340 1.00 0.48 O ATOM 282 CB LEU A 19 2.398 -1.397 -1.745 1.00 0.48 C ATOM 283 CG LEU A 19 0.899 -1.323 -1.444 1.00 0.61 C ATOM 284 CD1 LEU A 19 0.605 -2.045 -0.128 1.00 2.13 C ATOM 285 CD2 LEU A 19 0.474 0.143 -1.327 1.00 1.70 C ATOM 0 H LEU A 19 4.441 -2.463 -0.715 1.00 0.46 H new ATOM 0 HA LEU A 19 1.929 -3.488 -1.861 1.00 0.46 H new ATOM 0 HB2 LEU A 19 2.967 -1.005 -0.902 1.00 0.48 H new ATOM 0 HB3 LEU A 19 2.636 -0.775 -2.608 1.00 0.48 H new ATOM 0 HG LEU A 19 0.343 -1.800 -2.251 1.00 0.61 H new ATOM 0 HD11 LEU A 19 -0.463 -1.992 0.086 1.00 2.13 H new ATOM 0 HD12 LEU A 19 0.907 -3.089 -0.210 1.00 2.13 H new ATOM 0 HD13 LEU A 19 1.161 -1.569 0.680 1.00 2.13 H new ATOM 0 HD21 LEU A 19 -0.593 0.196 -1.113 1.00 1.70 H new ATOM 0 HD22 LEU A 19 1.030 0.620 -0.520 1.00 1.70 H new ATOM 0 HD23 LEU A 19 0.682 0.658 -2.265 1.00 1.70 H new ATOM 297 N VAL A 20 4.537 -2.638 -3.664 1.00 0.43 N ATOM 298 CA VAL A 20 5.145 -2.753 -5.012 1.00 0.47 C ATOM 299 C VAL A 20 5.390 -4.236 -5.323 1.00 0.50 C ATOM 300 O VAL A 20 5.418 -4.634 -6.470 1.00 0.53 O ATOM 301 CB VAL A 20 6.468 -1.976 -5.020 1.00 0.52 C ATOM 302 CG1 VAL A 20 7.164 -2.133 -6.370 1.00 0.63 C ATOM 303 CG2 VAL A 20 6.180 -0.493 -4.775 1.00 0.52 C ATOM 0 H VAL A 20 5.157 -2.262 -2.947 1.00 0.43 H new ATOM 0 HA VAL A 20 4.482 -2.339 -5.772 1.00 0.47 H new ATOM 0 HB VAL A 20 7.116 -2.368 -4.236 1.00 0.52 H new ATOM 0 HG11 VAL A 20 8.101 -1.577 -6.363 1.00 0.63 H new ATOM 0 HG12 VAL A 20 7.369 -3.188 -6.553 1.00 0.63 H new ATOM 0 HG13 VAL A 20 6.519 -1.746 -7.159 1.00 0.63 H new ATOM 0 HG21 VAL A 20 7.116 0.065 -4.779 1.00 0.52 H new ATOM 0 HG22 VAL A 20 5.528 -0.114 -5.562 1.00 0.52 H new ATOM 0 HG23 VAL A 20 5.690 -0.372 -3.809 1.00 0.52 H new ATOM 313 N GLU A 21 5.561 -5.051 -4.309 1.00 0.55 N ATOM 314 CA GLU A 21 5.794 -6.506 -4.546 1.00 0.62 C ATOM 315 C GLU A 21 4.525 -7.124 -5.132 1.00 0.62 C ATOM 316 O GLU A 21 4.570 -7.867 -6.103 1.00 0.66 O ATOM 317 CB GLU A 21 6.136 -7.194 -3.222 1.00 0.69 C ATOM 318 CG GLU A 21 6.672 -8.600 -3.502 1.00 1.23 C ATOM 319 CD GLU A 21 7.028 -9.284 -2.181 1.00 1.81 C ATOM 320 OE1 GLU A 21 8.000 -8.874 -1.567 1.00 2.66 O ATOM 321 OE2 GLU A 21 6.323 -10.205 -1.806 1.00 2.79 O ATOM 0 H GLU A 21 5.549 -4.769 -3.329 1.00 0.55 H new ATOM 0 HA GLU A 21 6.623 -6.638 -5.242 1.00 0.62 H new ATOM 0 HB2 GLU A 21 6.880 -6.611 -2.678 1.00 0.69 H new ATOM 0 HB3 GLU A 21 5.250 -7.250 -2.589 1.00 0.69 H new ATOM 0 HG2 GLU A 21 5.924 -9.186 -4.037 1.00 1.23 H new ATOM 0 HG3 GLU A 21 7.552 -8.544 -4.143 1.00 1.23 H new ATOM 328 N LEU A 22 3.381 -6.817 -4.560 1.00 0.65 N ATOM 329 CA LEU A 22 2.108 -7.384 -5.098 1.00 0.73 C ATOM 330 C LEU A 22 1.944 -6.952 -6.556 1.00 0.68 C ATOM 331 O LEU A 22 1.451 -7.695 -7.380 1.00 0.73 O ATOM 332 CB LEU A 22 0.911 -6.891 -4.285 1.00 0.93 C ATOM 333 CG LEU A 22 -0.191 -7.961 -4.307 1.00 1.11 C ATOM 334 CD1 LEU A 22 -1.374 -7.507 -3.451 1.00 1.61 C ATOM 335 CD2 LEU A 22 -0.669 -8.183 -5.745 1.00 1.78 C ATOM 0 H LEU A 22 3.278 -6.204 -3.751 1.00 0.65 H new ATOM 0 HA LEU A 22 2.150 -8.471 -5.030 1.00 0.73 H new ATOM 0 HB2 LEU A 22 1.214 -6.685 -3.258 1.00 0.93 H new ATOM 0 HB3 LEU A 22 0.535 -5.956 -4.700 1.00 0.93 H new ATOM 0 HG LEU A 22 0.213 -8.891 -3.907 1.00 1.11 H new ATOM 0 HD11 LEU A 22 -2.152 -8.270 -3.471 1.00 1.61 H new ATOM 0 HD12 LEU A 22 -1.042 -7.354 -2.424 1.00 1.61 H new ATOM 0 HD13 LEU A 22 -1.772 -6.573 -3.847 1.00 1.61 H new ATOM 0 HD21 LEU A 22 -1.451 -8.943 -5.755 1.00 1.78 H new ATOM 0 HD22 LEU A 22 -1.065 -7.250 -6.145 1.00 1.78 H new ATOM 0 HD23 LEU A 22 0.168 -8.515 -6.359 1.00 1.78 H new ATOM 347 N ALA A 23 2.374 -5.759 -6.879 1.00 0.66 N ATOM 348 CA ALA A 23 2.266 -5.284 -8.288 1.00 0.72 C ATOM 349 C ALA A 23 3.237 -6.097 -9.153 1.00 0.71 C ATOM 350 O ALA A 23 2.982 -6.360 -10.313 1.00 0.77 O ATOM 351 CB ALA A 23 2.629 -3.799 -8.359 1.00 0.88 C ATOM 0 H ALA A 23 2.794 -5.096 -6.228 1.00 0.66 H new ATOM 0 HA ALA A 23 1.246 -5.416 -8.650 1.00 0.72 H new ATOM 0 HB1 ALA A 23 2.549 -3.454 -9.390 1.00 0.88 H new ATOM 0 HB2 ALA A 23 1.946 -3.227 -7.731 1.00 0.88 H new ATOM 0 HB3 ALA A 23 3.651 -3.657 -8.007 1.00 0.88 H new ATOM 357 N ASN A 24 4.346 -6.502 -8.584 1.00 0.70 N ATOM 358 CA ASN A 24 5.345 -7.309 -9.345 1.00 0.80 C ATOM 359 C ASN A 24 4.769 -8.698 -9.668 1.00 0.79 C ATOM 360 O ASN A 24 5.312 -9.409 -10.489 1.00 0.96 O ATOM 361 CB ASN A 24 6.615 -7.469 -8.506 1.00 0.91 C ATOM 362 CG ASN A 24 7.413 -6.164 -8.536 1.00 1.53 C ATOM 363 OD1 ASN A 24 7.395 -5.449 -9.518 1.00 2.16 O ATOM 364 ND2 ASN A 24 8.116 -5.820 -7.492 1.00 2.69 N ATOM 0 H ASN A 24 4.602 -6.305 -7.616 1.00 0.70 H new ATOM 0 HA ASN A 24 5.580 -6.796 -10.277 1.00 0.80 H new ATOM 0 HB2 ASN A 24 6.355 -7.726 -7.479 1.00 0.91 H new ATOM 0 HB3 ASN A 24 7.221 -8.287 -8.896 1.00 0.91 H new ATOM 0 HD21 ASN A 24 8.650 -4.951 -7.501 1.00 2.69 H new ATOM 0 HD22 ASN A 24 8.131 -6.420 -6.667 1.00 2.69 H new ATOM 371 N PHE A 25 3.679 -9.081 -9.016 1.00 0.70 N ATOM 372 CA PHE A 25 3.018 -10.426 -9.250 1.00 0.79 C ATOM 373 C PHE A 25 3.143 -10.883 -10.717 1.00 0.94 C ATOM 374 O PHE A 25 3.332 -12.052 -10.998 1.00 1.24 O ATOM 375 CB PHE A 25 1.530 -10.295 -8.882 1.00 0.71 C ATOM 376 CG PHE A 25 1.279 -10.813 -7.480 1.00 0.82 C ATOM 377 CD1 PHE A 25 2.157 -10.497 -6.435 1.00 2.04 C ATOM 378 CD2 PHE A 25 0.154 -11.605 -7.230 1.00 1.77 C ATOM 379 CE1 PHE A 25 1.911 -10.974 -5.144 1.00 2.22 C ATOM 380 CE2 PHE A 25 -0.094 -12.083 -5.938 1.00 1.83 C ATOM 381 CZ PHE A 25 0.785 -11.767 -4.895 1.00 1.28 C ATOM 0 H PHE A 25 3.210 -8.505 -8.317 1.00 0.70 H new ATOM 0 HA PHE A 25 3.516 -11.173 -8.632 1.00 0.79 H new ATOM 0 HB2 PHE A 25 1.224 -9.251 -8.950 1.00 0.71 H new ATOM 0 HB3 PHE A 25 0.923 -10.852 -9.595 1.00 0.71 H new ATOM 0 HD1 PHE A 25 3.025 -9.884 -6.627 1.00 2.04 H new ATOM 0 HD2 PHE A 25 -0.524 -11.848 -8.035 1.00 1.77 H new ATOM 0 HE1 PHE A 25 2.589 -10.731 -4.340 1.00 2.22 H new ATOM 0 HE2 PHE A 25 -0.963 -12.695 -5.746 1.00 1.83 H new ATOM 0 HZ PHE A 25 0.594 -12.135 -3.898 1.00 1.28 H new ATOM 391 N GLU A 26 3.063 -9.962 -11.646 1.00 0.90 N ATOM 392 CA GLU A 26 3.203 -10.317 -13.097 1.00 1.10 C ATOM 393 C GLU A 26 2.226 -11.433 -13.487 1.00 1.20 C ATOM 394 O GLU A 26 2.453 -12.158 -14.439 1.00 1.56 O ATOM 395 CB GLU A 26 4.634 -10.785 -13.366 1.00 1.43 C ATOM 396 CG GLU A 26 4.873 -10.850 -14.876 1.00 2.41 C ATOM 397 CD GLU A 26 6.350 -10.583 -15.172 1.00 2.57 C ATOM 398 OE1 GLU A 26 7.178 -11.319 -14.663 1.00 3.22 O ATOM 399 OE2 GLU A 26 6.627 -9.646 -15.903 1.00 3.03 O ATOM 0 H GLU A 26 2.906 -8.971 -11.462 1.00 0.90 H new ATOM 0 HA GLU A 26 2.975 -9.433 -13.693 1.00 1.10 H new ATOM 0 HB2 GLU A 26 5.345 -10.100 -12.903 1.00 1.43 H new ATOM 0 HB3 GLU A 26 4.798 -11.765 -12.918 1.00 1.43 H new ATOM 0 HG2 GLU A 26 4.586 -11.830 -15.258 1.00 2.41 H new ATOM 0 HG3 GLU A 26 4.251 -10.114 -15.385 1.00 2.41 H new ATOM 406 N LYS A 27 1.144 -11.573 -12.768 1.00 1.22 N ATOM 407 CA LYS A 27 0.150 -12.636 -13.100 1.00 1.55 C ATOM 408 C LYS A 27 -1.229 -12.188 -12.616 1.00 1.75 C ATOM 409 O LYS A 27 -2.065 -11.770 -13.394 1.00 2.07 O ATOM 410 CB LYS A 27 0.544 -13.943 -12.407 1.00 1.88 C ATOM 411 CG LYS A 27 1.566 -14.691 -13.266 1.00 2.00 C ATOM 412 CD LYS A 27 1.830 -16.071 -12.661 1.00 2.44 C ATOM 413 CE LYS A 27 0.640 -16.989 -12.945 1.00 3.39 C ATOM 414 NZ LYS A 27 0.890 -17.750 -14.201 1.00 4.03 N ATOM 0 H LYS A 27 0.905 -10.995 -11.962 1.00 1.22 H new ATOM 0 HA LYS A 27 0.127 -12.801 -14.177 1.00 1.55 H new ATOM 0 HB2 LYS A 27 0.965 -13.733 -11.424 1.00 1.88 H new ATOM 0 HB3 LYS A 27 -0.338 -14.564 -12.250 1.00 1.88 H new ATOM 0 HG2 LYS A 27 1.194 -14.794 -14.285 1.00 2.00 H new ATOM 0 HG3 LYS A 27 2.495 -14.123 -13.322 1.00 2.00 H new ATOM 0 HD2 LYS A 27 2.740 -16.497 -13.083 1.00 2.44 H new ATOM 0 HD3 LYS A 27 1.988 -15.984 -11.586 1.00 2.44 H new ATOM 0 HE2 LYS A 27 0.491 -17.678 -12.113 1.00 3.39 H new ATOM 0 HE3 LYS A 27 -0.273 -16.401 -13.039 1.00 3.39 H new ATOM 0 HZ1 LYS A 27 0.081 -18.375 -14.395 1.00 4.03 H new ATOM 0 HZ2 LYS A 27 1.012 -17.085 -14.991 1.00 4.03 H new ATOM 0 HZ3 LYS A 27 1.752 -18.322 -14.094 1.00 4.03 H new ATOM 428 N ASN A 28 -1.461 -12.259 -11.332 1.00 1.77 N ATOM 429 CA ASN A 28 -2.771 -11.823 -10.773 1.00 2.15 C ATOM 430 C ASN A 28 -2.835 -10.288 -10.741 1.00 2.06 C ATOM 431 O ASN A 28 -3.897 -9.710 -10.607 1.00 2.58 O ATOM 432 CB ASN A 28 -2.910 -12.362 -9.349 1.00 2.30 C ATOM 433 CG ASN A 28 -4.384 -12.636 -9.047 1.00 3.19 C ATOM 434 OD1 ASN A 28 -5.147 -11.721 -8.807 1.00 4.26 O ATOM 435 ND2 ASN A 28 -4.820 -13.866 -9.049 1.00 3.26 N ATOM 0 H ASN A 28 -0.793 -12.603 -10.642 1.00 1.77 H new ATOM 0 HA ASN A 28 -3.579 -12.205 -11.397 1.00 2.15 H new ATOM 0 HB2 ASN A 28 -2.329 -13.277 -9.237 1.00 2.30 H new ATOM 0 HB3 ASN A 28 -2.510 -11.641 -8.636 1.00 2.30 H new ATOM 0 HD21 ASN A 28 -5.801 -14.060 -8.849 1.00 3.26 H new ATOM 0 HD22 ASN A 28 -4.179 -14.634 -9.250 1.00 3.26 H new ATOM 442 N VAL A 29 -1.705 -9.629 -10.848 1.00 1.64 N ATOM 443 CA VAL A 29 -1.684 -8.141 -10.807 1.00 1.86 C ATOM 444 C VAL A 29 -0.662 -7.633 -11.832 1.00 2.34 C ATOM 445 O VAL A 29 0.341 -7.031 -11.485 1.00 3.36 O ATOM 446 CB VAL A 29 -1.244 -7.709 -9.420 1.00 1.39 C ATOM 447 CG1 VAL A 29 -1.377 -6.196 -9.281 1.00 1.81 C ATOM 448 CG2 VAL A 29 -2.101 -8.402 -8.352 1.00 1.27 C ATOM 0 H VAL A 29 -0.791 -10.067 -10.963 1.00 1.64 H new ATOM 0 HA VAL A 29 -2.671 -7.739 -11.035 1.00 1.86 H new ATOM 0 HB VAL A 29 -0.201 -7.994 -9.279 1.00 1.39 H new ATOM 0 HG11 VAL A 29 -1.060 -5.893 -8.283 1.00 1.81 H new ATOM 0 HG12 VAL A 29 -0.750 -5.706 -10.026 1.00 1.81 H new ATOM 0 HG13 VAL A 29 -2.417 -5.907 -9.435 1.00 1.81 H new ATOM 0 HG21 VAL A 29 -1.776 -8.084 -7.362 1.00 1.27 H new ATOM 0 HG22 VAL A 29 -3.148 -8.132 -8.494 1.00 1.27 H new ATOM 0 HG23 VAL A 29 -1.989 -9.483 -8.441 1.00 1.27 H new ATOM 496 N ILE A 33 -5.055 -4.797 -14.992 1.00 2.57 N ATOM 497 CA ILE A 33 -5.989 -5.636 -14.184 1.00 1.48 C ATOM 498 C ILE A 33 -7.081 -4.750 -13.589 1.00 1.70 C ATOM 499 O ILE A 33 -6.961 -3.538 -13.558 1.00 2.54 O ATOM 500 CB ILE A 33 -5.242 -6.347 -13.044 1.00 1.69 C ATOM 501 CG1 ILE A 33 -3.819 -6.759 -13.486 1.00 2.05 C ATOM 502 CG2 ILE A 33 -6.031 -7.586 -12.614 1.00 2.61 C ATOM 503 CD1 ILE A 33 -3.872 -7.832 -14.578 1.00 1.98 C ATOM 0 HA ILE A 33 -6.428 -6.389 -14.838 1.00 1.48 H new ATOM 0 HB ILE A 33 -5.151 -5.657 -12.205 1.00 1.69 H new ATOM 0 HG12 ILE A 33 -3.282 -5.885 -13.855 1.00 2.05 H new ATOM 0 HG13 ILE A 33 -3.263 -7.136 -12.628 1.00 2.05 H new ATOM 0 HG21 ILE A 33 -5.503 -8.091 -11.806 1.00 2.61 H new ATOM 0 HG22 ILE A 33 -7.020 -7.286 -12.269 1.00 2.61 H new ATOM 0 HG23 ILE A 33 -6.133 -8.265 -13.461 1.00 2.61 H new ATOM 0 HD11 ILE A 33 -2.858 -8.104 -14.871 1.00 1.98 H new ATOM 0 HD12 ILE A 33 -4.388 -8.713 -14.197 1.00 1.98 H new ATOM 0 HD13 ILE A 33 -4.408 -7.444 -15.444 1.00 1.98 H new ATOM 515 N HIS A 34 -8.141 -5.345 -13.105 1.00 1.54 N ATOM 516 CA HIS A 34 -9.241 -4.543 -12.497 1.00 1.83 C ATOM 517 C HIS A 34 -8.839 -4.140 -11.074 1.00 1.59 C ATOM 518 O HIS A 34 -9.252 -3.111 -10.572 1.00 1.95 O ATOM 519 CB HIS A 34 -10.535 -5.369 -12.469 1.00 2.33 C ATOM 520 CG HIS A 34 -10.321 -6.645 -11.698 1.00 2.17 C ATOM 521 ND1 HIS A 34 -9.810 -7.791 -12.287 1.00 2.98 N ATOM 522 CD2 HIS A 34 -10.553 -6.971 -10.384 1.00 2.64 C ATOM 523 CE1 HIS A 34 -9.751 -8.744 -11.338 1.00 2.99 C ATOM 524 NE2 HIS A 34 -10.193 -8.296 -10.160 1.00 2.95 N ATOM 0 H HIS A 34 -8.291 -6.354 -13.105 1.00 1.54 H new ATOM 0 HA HIS A 34 -9.415 -3.646 -13.092 1.00 1.83 H new ATOM 0 HB2 HIS A 34 -11.336 -4.789 -12.011 1.00 2.33 H new ATOM 0 HB3 HIS A 34 -10.850 -5.599 -13.487 1.00 2.33 H new ATOM 0 HD2 HIS A 34 -10.954 -6.301 -9.638 1.00 2.64 H new ATOM 0 HE1 HIS A 34 -9.390 -9.748 -11.508 1.00 2.99 H new ATOM 0 HE2 HIS A 34 -10.254 -8.814 -9.284 1.00 2.95 H new ATOM 532 N LYS A 35 -8.029 -4.943 -10.428 1.00 1.35 N ATOM 533 CA LYS A 35 -7.586 -4.612 -9.042 1.00 1.20 C ATOM 534 C LYS A 35 -6.081 -4.295 -9.033 1.00 0.98 C ATOM 535 O LYS A 35 -5.461 -4.260 -7.986 1.00 0.93 O ATOM 536 CB LYS A 35 -7.862 -5.806 -8.121 1.00 1.31 C ATOM 537 CG LYS A 35 -9.167 -5.574 -7.355 1.00 2.06 C ATOM 538 CD LYS A 35 -9.115 -6.313 -6.016 1.00 2.10 C ATOM 539 CE LYS A 35 -9.773 -7.687 -6.162 1.00 2.63 C ATOM 540 NZ LYS A 35 -11.233 -7.569 -5.889 1.00 3.53 N ATOM 0 H LYS A 35 -7.656 -5.815 -10.804 1.00 1.35 H new ATOM 0 HA LYS A 35 -8.136 -3.740 -8.688 1.00 1.20 H new ATOM 0 HB2 LYS A 35 -7.931 -6.722 -8.708 1.00 1.31 H new ATOM 0 HB3 LYS A 35 -7.036 -5.937 -7.421 1.00 1.31 H new ATOM 0 HG2 LYS A 35 -9.317 -4.507 -7.188 1.00 2.06 H new ATOM 0 HG3 LYS A 35 -10.014 -5.927 -7.944 1.00 2.06 H new ATOM 0 HD2 LYS A 35 -8.081 -6.427 -5.692 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.628 -5.733 -5.249 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.610 -8.075 -7.167 1.00 2.63 H new ATOM 0 HE3 LYS A 35 -9.319 -8.395 -5.469 1.00 2.63 H new ATOM 0 HZ1 LYS A 35 -11.681 -8.502 -5.988 1.00 3.53 H new ATOM 0 HZ2 LYS A 35 -11.378 -7.216 -4.921 1.00 3.53 H new ATOM 0 HZ3 LYS A 35 -11.660 -6.906 -6.567 1.00 3.53 H new ATOM 554 N TYR A 36 -5.490 -4.058 -10.184 1.00 1.07 N ATOM 555 CA TYR A 36 -4.032 -3.737 -10.228 1.00 0.96 C ATOM 556 C TYR A 36 -3.830 -2.256 -9.850 1.00 0.86 C ATOM 557 O TYR A 36 -2.756 -1.864 -9.434 1.00 0.94 O ATOM 558 CB TYR A 36 -3.489 -4.053 -11.647 1.00 1.09 C ATOM 559 CG TYR A 36 -2.196 -3.313 -11.929 1.00 1.31 C ATOM 560 CD1 TYR A 36 -2.238 -1.991 -12.380 1.00 2.81 C ATOM 561 CD2 TYR A 36 -0.966 -3.947 -11.731 1.00 1.63 C ATOM 562 CE1 TYR A 36 -1.049 -1.302 -12.636 1.00 3.10 C ATOM 563 CE2 TYR A 36 0.225 -3.259 -11.982 1.00 1.77 C ATOM 564 CZ TYR A 36 0.185 -1.935 -12.437 1.00 1.97 C ATOM 565 OH TYR A 36 1.359 -1.254 -12.686 1.00 2.35 O ATOM 0 H TYR A 36 -5.957 -4.074 -11.091 1.00 1.07 H new ATOM 0 HA TYR A 36 -3.478 -4.344 -9.512 1.00 0.96 H new ATOM 0 HB2 TYR A 36 -3.323 -5.126 -11.743 1.00 1.09 H new ATOM 0 HB3 TYR A 36 -4.236 -3.778 -12.392 1.00 1.09 H new ATOM 0 HD1 TYR A 36 -3.189 -1.502 -12.531 1.00 2.81 H new ATOM 0 HD2 TYR A 36 -0.936 -4.969 -11.384 1.00 1.63 H new ATOM 0 HE1 TYR A 36 -1.082 -0.281 -12.987 1.00 3.10 H new ATOM 0 HE2 TYR A 36 1.175 -3.748 -11.825 1.00 1.77 H new ATOM 0 HH TYR A 36 2.123 -1.838 -12.496 1.00 2.35 H new ATOM 575 N ASN A 37 -4.849 -1.439 -9.983 1.00 0.84 N ATOM 576 CA ASN A 37 -4.706 0.003 -9.622 1.00 0.90 C ATOM 577 C ASN A 37 -4.843 0.192 -8.101 1.00 0.77 C ATOM 578 O ASN A 37 -4.785 1.303 -7.607 1.00 1.02 O ATOM 579 CB ASN A 37 -5.793 0.813 -10.332 1.00 1.06 C ATOM 580 CG ASN A 37 -7.167 0.229 -9.996 1.00 2.77 C ATOM 581 OD1 ASN A 37 -7.696 -0.577 -10.735 1.00 3.66 O ATOM 582 ND2 ASN A 37 -7.771 0.604 -8.901 1.00 4.39 N ATOM 0 H ASN A 37 -5.771 -1.710 -10.325 1.00 0.84 H new ATOM 0 HA ASN A 37 -3.720 0.348 -9.933 1.00 0.90 H new ATOM 0 HB2 ASN A 37 -5.744 1.857 -10.022 1.00 1.06 H new ATOM 0 HB3 ASN A 37 -5.631 0.792 -11.410 1.00 1.06 H new ATOM 0 HD21 ASN A 37 -8.686 0.220 -8.666 1.00 4.39 H new ATOM 0 HD22 ASN A 37 -7.327 1.281 -8.280 1.00 4.39 H new ATOM 589 N ALA A 38 -5.025 -0.875 -7.352 1.00 0.58 N ATOM 590 CA ALA A 38 -5.166 -0.744 -5.872 1.00 0.61 C ATOM 591 C ALA A 38 -3.782 -0.648 -5.226 1.00 0.53 C ATOM 592 O ALA A 38 -3.557 0.150 -4.335 1.00 0.58 O ATOM 593 CB ALA A 38 -5.888 -1.977 -5.324 1.00 0.66 C ATOM 0 H ALA A 38 -5.081 -1.829 -7.708 1.00 0.58 H new ATOM 0 HA ALA A 38 -5.737 0.156 -5.643 1.00 0.61 H new ATOM 0 HB1 ALA A 38 -5.994 -1.886 -4.243 1.00 0.66 H new ATOM 0 HB2 ALA A 38 -6.875 -2.053 -5.780 1.00 0.66 H new ATOM 0 HB3 ALA A 38 -5.310 -2.871 -5.558 1.00 0.66 H new ATOM 599 N TYR A 39 -2.861 -1.465 -5.663 1.00 0.50 N ATOM 600 CA TYR A 39 -1.483 -1.443 -5.073 1.00 0.51 C ATOM 601 C TYR A 39 -0.619 -0.430 -5.825 1.00 0.47 C ATOM 602 O TYR A 39 0.353 0.072 -5.297 1.00 0.49 O ATOM 603 CB TYR A 39 -0.818 -2.832 -5.168 1.00 0.59 C ATOM 604 CG TYR A 39 -1.860 -3.929 -5.181 1.00 0.62 C ATOM 605 CD1 TYR A 39 -2.436 -4.369 -3.986 1.00 1.68 C ATOM 606 CD2 TYR A 39 -2.254 -4.491 -6.397 1.00 1.57 C ATOM 607 CE1 TYR A 39 -3.407 -5.376 -4.009 1.00 1.70 C ATOM 608 CE2 TYR A 39 -3.222 -5.499 -6.423 1.00 1.60 C ATOM 609 CZ TYR A 39 -3.802 -5.942 -5.228 1.00 0.73 C ATOM 610 OH TYR A 39 -4.760 -6.935 -5.252 1.00 0.80 O ATOM 0 H TYR A 39 -3.001 -2.150 -6.406 1.00 0.50 H new ATOM 0 HA TYR A 39 -1.568 -1.163 -4.023 1.00 0.51 H new ATOM 0 HB2 TYR A 39 -0.213 -2.889 -6.073 1.00 0.59 H new ATOM 0 HB3 TYR A 39 -0.144 -2.975 -4.324 1.00 0.59 H new ATOM 0 HD1 TYR A 39 -2.132 -3.932 -3.046 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -1.810 -4.146 -7.319 1.00 1.57 H new ATOM 0 HE1 TYR A 39 -3.852 -5.717 -3.086 1.00 1.70 H new ATOM 0 HE2 TYR A 39 -3.522 -5.936 -7.364 1.00 1.60 H new ATOM 0 HH TYR A 39 -4.917 -7.216 -6.178 1.00 0.80 H new ATOM 620 N ARG A 40 -0.961 -0.129 -7.054 1.00 0.49 N ATOM 621 CA ARG A 40 -0.158 0.852 -7.836 1.00 0.52 C ATOM 622 C ARG A 40 -0.427 2.260 -7.297 1.00 0.50 C ATOM 623 O ARG A 40 0.487 3.027 -7.052 1.00 0.56 O ATOM 624 CB ARG A 40 -0.556 0.771 -9.311 1.00 0.61 C ATOM 625 CG ARG A 40 0.331 1.707 -10.139 1.00 0.89 C ATOM 626 CD ARG A 40 1.763 1.159 -10.192 1.00 0.80 C ATOM 627 NE ARG A 40 2.741 2.267 -9.913 1.00 1.94 N ATOM 628 CZ ARG A 40 2.732 3.400 -10.583 1.00 2.57 C ATOM 629 NH1 ARG A 40 2.002 3.553 -11.663 1.00 3.13 N ATOM 630 NH2 ARG A 40 3.511 4.374 -10.199 1.00 3.89 N ATOM 0 H ARG A 40 -1.763 -0.523 -7.547 1.00 0.49 H new ATOM 0 HA ARG A 40 0.904 0.626 -7.741 1.00 0.52 H new ATOM 0 HB2 ARG A 40 -0.454 -0.253 -9.669 1.00 0.61 H new ATOM 0 HB3 ARG A 40 -1.604 1.047 -9.430 1.00 0.61 H new ATOM 0 HG2 ARG A 40 -0.069 1.802 -11.149 1.00 0.89 H new ATOM 0 HG3 ARG A 40 0.330 2.705 -9.701 1.00 0.89 H new ATOM 0 HD2 ARG A 40 1.884 0.361 -9.460 1.00 0.80 H new ATOM 0 HD3 ARG A 40 1.960 0.725 -11.172 1.00 0.80 H new ATOM 0 HE ARG A 40 3.436 2.136 -9.178 1.00 1.94 H new ATOM 0 HH11 ARG A 40 1.424 2.784 -12.001 1.00 3.13 H new ATOM 0 HH12 ARG A 40 2.013 4.441 -12.164 1.00 3.13 H new ATOM 0 HH21 ARG A 40 4.118 4.252 -9.388 1.00 3.89 H new ATOM 0 HH22 ARG A 40 3.513 5.257 -10.710 1.00 3.89 H new ATOM 644 N LYS A 41 -1.676 2.600 -7.104 1.00 0.49 N ATOM 645 CA LYS A 41 -2.016 3.952 -6.573 1.00 0.53 C ATOM 646 C LYS A 41 -1.721 3.989 -5.071 1.00 0.49 C ATOM 647 O LYS A 41 -1.243 4.977 -4.547 1.00 0.53 O ATOM 648 CB LYS A 41 -3.501 4.238 -6.810 1.00 0.61 C ATOM 649 CG LYS A 41 -3.670 5.033 -8.106 1.00 1.18 C ATOM 650 CD LYS A 41 -3.881 4.069 -9.278 1.00 2.55 C ATOM 651 CE LYS A 41 -2.542 3.796 -9.965 1.00 4.12 C ATOM 652 NZ LYS A 41 -2.147 4.985 -10.772 1.00 4.92 N ATOM 0 H LYS A 41 -2.477 1.997 -7.292 1.00 0.49 H new ATOM 0 HA LYS A 41 -1.419 4.707 -7.084 1.00 0.53 H new ATOM 0 HB2 LYS A 41 -4.057 3.302 -6.870 1.00 0.61 H new ATOM 0 HB3 LYS A 41 -3.912 4.799 -5.971 1.00 0.61 H new ATOM 0 HG2 LYS A 41 -4.521 5.709 -8.021 1.00 1.18 H new ATOM 0 HG3 LYS A 41 -2.789 5.650 -8.284 1.00 1.18 H new ATOM 0 HD2 LYS A 41 -4.315 3.135 -8.920 1.00 2.55 H new ATOM 0 HD3 LYS A 41 -4.587 4.496 -9.991 1.00 2.55 H new ATOM 0 HE2 LYS A 41 -1.777 3.578 -9.220 1.00 4.12 H new ATOM 0 HE3 LYS A 41 -2.622 2.918 -10.606 1.00 4.12 H new ATOM 0 HZ1 LYS A 41 -1.487 4.693 -11.520 1.00 4.92 H new ATOM 0 HZ2 LYS A 41 -2.993 5.409 -11.203 1.00 4.92 H new ATOM 0 HZ3 LYS A 41 -1.685 5.684 -10.156 1.00 4.92 H new ATOM 666 N ALA A 42 -1.998 2.912 -4.381 1.00 0.49 N ATOM 667 CA ALA A 42 -1.737 2.864 -2.912 1.00 0.54 C ATOM 668 C ALA A 42 -0.240 3.008 -2.655 1.00 0.51 C ATOM 669 O ALA A 42 0.180 3.556 -1.655 1.00 0.75 O ATOM 670 CB ALA A 42 -2.188 1.513 -2.364 1.00 0.63 C ATOM 0 H ALA A 42 -2.396 2.060 -4.775 1.00 0.49 H new ATOM 0 HA ALA A 42 -2.282 3.673 -2.425 1.00 0.54 H new ATOM 0 HB1 ALA A 42 -1.999 1.474 -1.291 1.00 0.63 H new ATOM 0 HB2 ALA A 42 -3.254 1.383 -2.550 1.00 0.63 H new ATOM 0 HB3 ALA A 42 -1.633 0.716 -2.859 1.00 0.63 H new ATOM 676 N ALA A 43 0.561 2.500 -3.548 1.00 0.42 N ATOM 677 CA ALA A 43 2.037 2.569 -3.374 1.00 0.45 C ATOM 678 C ALA A 43 2.571 3.919 -3.866 1.00 0.43 C ATOM 679 O ALA A 43 3.667 4.315 -3.518 1.00 0.47 O ATOM 680 CB ALA A 43 2.672 1.437 -4.170 1.00 0.57 C ATOM 0 H ALA A 43 0.252 2.034 -4.401 1.00 0.42 H new ATOM 0 HA ALA A 43 2.286 2.469 -2.318 1.00 0.45 H new ATOM 0 HB1 ALA A 43 3.755 1.473 -4.053 1.00 0.57 H new ATOM 0 HB2 ALA A 43 2.299 0.481 -3.803 1.00 0.57 H new ATOM 0 HB3 ALA A 43 2.417 1.546 -5.224 1.00 0.57 H new ATOM 686 N SER A 44 1.812 4.634 -4.659 1.00 0.48 N ATOM 687 CA SER A 44 2.287 5.961 -5.147 1.00 0.51 C ATOM 688 C SER A 44 2.164 6.971 -4.003 1.00 0.42 C ATOM 689 O SER A 44 2.957 7.884 -3.873 1.00 0.43 O ATOM 690 CB SER A 44 1.425 6.414 -6.326 1.00 0.65 C ATOM 691 OG SER A 44 2.141 7.375 -7.089 1.00 1.54 O ATOM 0 H SER A 44 0.887 4.356 -4.987 1.00 0.48 H new ATOM 0 HA SER A 44 3.324 5.890 -5.474 1.00 0.51 H new ATOM 0 HB2 SER A 44 1.163 5.559 -6.950 1.00 0.65 H new ATOM 0 HB3 SER A 44 0.490 6.843 -5.964 1.00 0.65 H new ATOM 0 HG SER A 44 1.592 7.666 -7.847 1.00 1.54 H new ATOM 697 N VAL A 45 1.167 6.803 -3.174 1.00 0.41 N ATOM 698 CA VAL A 45 0.959 7.733 -2.023 1.00 0.41 C ATOM 699 C VAL A 45 1.697 7.213 -0.775 1.00 0.40 C ATOM 700 O VAL A 45 1.900 7.948 0.169 1.00 0.60 O ATOM 701 CB VAL A 45 -0.554 7.838 -1.739 1.00 0.50 C ATOM 702 CG1 VAL A 45 -1.142 6.435 -1.534 1.00 0.50 C ATOM 703 CG2 VAL A 45 -0.810 8.681 -0.480 1.00 0.62 C ATOM 0 H VAL A 45 0.480 6.053 -3.246 1.00 0.41 H new ATOM 0 HA VAL A 45 1.358 8.717 -2.270 1.00 0.41 H new ATOM 0 HB VAL A 45 -1.032 8.319 -2.592 1.00 0.50 H new ATOM 0 HG11 VAL A 45 -2.211 6.514 -1.334 1.00 0.50 H new ATOM 0 HG12 VAL A 45 -0.984 5.839 -2.433 1.00 0.50 H new ATOM 0 HG13 VAL A 45 -0.649 5.954 -0.689 1.00 0.50 H new ATOM 0 HG21 VAL A 45 -1.883 8.744 -0.296 1.00 0.62 H new ATOM 0 HG22 VAL A 45 -0.322 8.215 0.376 1.00 0.62 H new ATOM 0 HG23 VAL A 45 -0.408 9.684 -0.625 1.00 0.62 H new ATOM 713 N ILE A 46 2.074 5.958 -0.753 1.00 0.38 N ATOM 714 CA ILE A 46 2.769 5.398 0.448 1.00 0.52 C ATOM 715 C ILE A 46 4.294 5.596 0.316 1.00 0.48 C ATOM 716 O ILE A 46 4.936 6.101 1.211 1.00 0.57 O ATOM 717 CB ILE A 46 2.374 3.893 0.570 1.00 0.76 C ATOM 718 CG1 ILE A 46 1.266 3.750 1.617 1.00 0.86 C ATOM 719 CG2 ILE A 46 3.541 2.980 0.981 1.00 1.78 C ATOM 720 CD1 ILE A 46 -0.064 4.201 1.024 1.00 1.34 C ATOM 0 H ILE A 46 1.930 5.296 -1.516 1.00 0.38 H new ATOM 0 HA ILE A 46 2.465 5.916 1.357 1.00 0.52 H new ATOM 0 HB ILE A 46 2.047 3.578 -0.421 1.00 0.76 H new ATOM 0 HG12 ILE A 46 1.195 2.713 1.946 1.00 0.86 H new ATOM 0 HG13 ILE A 46 1.504 4.348 2.497 1.00 0.86 H new ATOM 0 HG21 ILE A 46 3.191 1.950 1.046 1.00 1.78 H new ATOM 0 HG22 ILE A 46 4.335 3.048 0.238 1.00 1.78 H new ATOM 0 HG23 ILE A 46 3.925 3.295 1.952 1.00 1.78 H new ATOM 0 HD11 ILE A 46 -0.850 4.098 1.772 1.00 1.34 H new ATOM 0 HD12 ILE A 46 0.010 5.244 0.717 1.00 1.34 H new ATOM 0 HD13 ILE A 46 -0.304 3.584 0.158 1.00 1.34 H new ATOM 732 N ALA A 47 4.868 5.164 -0.775 1.00 0.52 N ATOM 733 CA ALA A 47 6.350 5.277 -0.958 1.00 0.55 C ATOM 734 C ALA A 47 6.824 6.726 -0.775 1.00 0.56 C ATOM 735 O ALA A 47 7.770 6.977 -0.052 1.00 0.65 O ATOM 736 CB ALA A 47 6.722 4.769 -2.344 1.00 0.63 C ATOM 0 H ALA A 47 4.372 4.734 -1.555 1.00 0.52 H new ATOM 0 HA ALA A 47 6.845 4.671 -0.199 1.00 0.55 H new ATOM 0 HB1 ALA A 47 7.800 4.849 -2.483 1.00 0.63 H new ATOM 0 HB2 ALA A 47 6.419 3.727 -2.443 1.00 0.63 H new ATOM 0 HB3 ALA A 47 6.213 5.368 -3.100 1.00 0.63 H new ATOM 742 N LYS A 48 6.171 7.679 -1.393 1.00 0.60 N ATOM 743 CA LYS A 48 6.593 9.103 -1.207 1.00 0.71 C ATOM 744 C LYS A 48 6.284 9.490 0.244 1.00 0.69 C ATOM 745 O LYS A 48 7.002 10.237 0.878 1.00 0.79 O ATOM 746 CB LYS A 48 5.812 10.007 -2.164 1.00 0.82 C ATOM 747 CG LYS A 48 6.715 11.147 -2.641 1.00 1.62 C ATOM 748 CD LYS A 48 6.369 11.503 -4.089 1.00 1.97 C ATOM 749 CE LYS A 48 7.275 10.718 -5.040 1.00 3.15 C ATOM 750 NZ LYS A 48 8.648 11.299 -5.009 1.00 4.32 N ATOM 0 H LYS A 48 5.373 7.536 -2.012 1.00 0.60 H new ATOM 0 HA LYS A 48 7.656 9.219 -1.418 1.00 0.71 H new ATOM 0 HB2 LYS A 48 5.456 9.430 -3.017 1.00 0.82 H new ATOM 0 HB3 LYS A 48 4.932 10.411 -1.663 1.00 0.82 H new ATOM 0 HG2 LYS A 48 6.586 12.019 -2.000 1.00 1.62 H new ATOM 0 HG3 LYS A 48 7.761 10.850 -2.569 1.00 1.62 H new ATOM 0 HD2 LYS A 48 5.324 11.271 -4.292 1.00 1.97 H new ATOM 0 HD3 LYS A 48 6.495 12.574 -4.251 1.00 1.97 H new ATOM 0 HE2 LYS A 48 7.306 9.669 -4.747 1.00 3.15 H new ATOM 0 HE3 LYS A 48 6.876 10.755 -6.054 1.00 3.15 H new ATOM 0 HZ1 LYS A 48 9.147 11.057 -5.889 1.00 4.32 H new ATOM 0 HZ2 LYS A 48 8.585 12.333 -4.920 1.00 4.32 H new ATOM 0 HZ3 LYS A 48 9.170 10.912 -4.197 1.00 4.32 H new ATOM 764 N TYR A 49 5.226 8.938 0.770 1.00 0.66 N ATOM 765 CA TYR A 49 4.829 9.191 2.181 1.00 0.75 C ATOM 766 C TYR A 49 5.881 8.497 3.089 1.00 0.76 C ATOM 767 O TYR A 49 6.298 7.401 2.779 1.00 1.04 O ATOM 768 CB TYR A 49 3.414 8.579 2.332 1.00 1.06 C ATOM 769 CG TYR A 49 2.995 8.363 3.767 1.00 0.96 C ATOM 770 CD1 TYR A 49 2.741 9.452 4.596 1.00 1.46 C ATOM 771 CD2 TYR A 49 2.829 7.066 4.250 1.00 2.77 C ATOM 772 CE1 TYR A 49 2.329 9.254 5.914 1.00 1.59 C ATOM 773 CE2 TYR A 49 2.420 6.860 5.568 1.00 3.46 C ATOM 774 CZ TYR A 49 2.169 7.955 6.404 1.00 2.37 C ATOM 775 OH TYR A 49 1.762 7.754 7.708 1.00 3.21 O ATOM 0 H TYR A 49 4.605 8.306 0.266 1.00 0.66 H new ATOM 0 HA TYR A 49 4.797 10.245 2.459 1.00 0.75 H new ATOM 0 HB2 TYR A 49 2.691 9.234 1.847 1.00 1.06 H new ATOM 0 HB3 TYR A 49 3.383 7.625 1.806 1.00 1.06 H new ATOM 0 HD1 TYR A 49 2.864 10.456 4.217 1.00 1.46 H new ATOM 0 HD2 TYR A 49 3.017 6.221 3.604 1.00 2.77 H new ATOM 0 HE1 TYR A 49 2.134 10.102 6.554 1.00 1.59 H new ATOM 0 HE2 TYR A 49 2.297 5.855 5.944 1.00 3.46 H new ATOM 0 HH TYR A 49 1.216 8.514 8.001 1.00 3.21 H new ATOM 785 N PRO A 50 6.307 9.138 4.174 1.00 0.84 N ATOM 786 CA PRO A 50 7.321 8.552 5.090 1.00 0.90 C ATOM 787 C PRO A 50 7.077 7.067 5.442 1.00 0.92 C ATOM 788 O PRO A 50 7.962 6.427 5.974 1.00 1.12 O ATOM 789 CB PRO A 50 7.264 9.430 6.345 1.00 1.03 C ATOM 790 CG PRO A 50 6.436 10.691 5.994 1.00 1.23 C ATOM 791 CD PRO A 50 5.851 10.486 4.588 1.00 1.22 C ATOM 0 HA PRO A 50 8.299 8.545 4.610 1.00 0.90 H new ATOM 0 HB2 PRO A 50 6.805 8.888 7.172 1.00 1.03 H new ATOM 0 HB3 PRO A 50 8.268 9.708 6.665 1.00 1.03 H new ATOM 0 HG2 PRO A 50 5.639 10.841 6.722 1.00 1.23 H new ATOM 0 HG3 PRO A 50 7.064 11.581 6.021 1.00 1.23 H new ATOM 0 HD2 PRO A 50 4.763 10.548 4.601 1.00 1.22 H new ATOM 0 HD3 PRO A 50 6.206 11.252 3.898 1.00 1.22 H new ATOM 799 N HIS A 51 5.915 6.501 5.153 1.00 0.86 N ATOM 800 CA HIS A 51 5.651 5.055 5.460 1.00 1.04 C ATOM 801 C HIS A 51 5.301 4.879 6.942 1.00 1.09 C ATOM 802 O HIS A 51 5.008 5.828 7.643 1.00 1.80 O ATOM 803 CB HIS A 51 6.860 4.153 5.109 1.00 1.51 C ATOM 804 CG HIS A 51 7.507 4.603 3.826 1.00 1.42 C ATOM 805 ND1 HIS A 51 8.770 5.176 3.802 1.00 1.85 N ATOM 806 CD2 HIS A 51 7.089 4.564 2.521 1.00 2.68 C ATOM 807 CE1 HIS A 51 9.063 5.455 2.521 1.00 2.55 C ATOM 808 NE2 HIS A 51 8.073 5.103 1.698 1.00 3.19 N ATOM 0 H HIS A 51 5.135 6.990 4.713 1.00 0.86 H new ATOM 0 HA HIS A 51 4.809 4.748 4.840 1.00 1.04 H new ATOM 0 HB2 HIS A 51 7.589 4.182 5.919 1.00 1.51 H new ATOM 0 HB3 HIS A 51 6.532 3.118 5.013 1.00 1.51 H new ATOM 0 HD1 HIS A 51 9.367 5.353 4.610 1.00 1.85 H new ATOM 0 HD2 HIS A 51 6.140 4.174 2.183 1.00 2.68 H new ATOM 0 HE1 HIS A 51 9.988 5.909 2.196 1.00 2.55 H new ATOM 816 N LYS A 52 5.319 3.656 7.411 1.00 0.98 N ATOM 817 CA LYS A 52 4.979 3.364 8.833 1.00 1.18 C ATOM 818 C LYS A 52 3.523 3.746 9.112 1.00 1.45 C ATOM 819 O LYS A 52 3.166 4.908 9.120 1.00 2.19 O ATOM 820 CB LYS A 52 5.909 4.145 9.766 1.00 1.80 C ATOM 821 CG LYS A 52 5.667 3.706 11.212 1.00 2.60 C ATOM 822 CD LYS A 52 5.947 4.879 12.154 1.00 3.31 C ATOM 823 CE LYS A 52 6.151 4.355 13.577 1.00 4.11 C ATOM 824 NZ LYS A 52 6.137 5.497 14.533 1.00 5.23 N ATOM 0 H LYS A 52 5.560 2.835 6.856 1.00 0.98 H new ATOM 0 HA LYS A 52 5.108 2.297 9.014 1.00 1.18 H new ATOM 0 HB2 LYS A 52 6.949 3.970 9.491 1.00 1.80 H new ATOM 0 HB3 LYS A 52 5.729 5.215 9.665 1.00 1.80 H new ATOM 0 HG2 LYS A 52 4.638 3.366 11.333 1.00 2.60 H new ATOM 0 HG3 LYS A 52 6.313 2.864 11.461 1.00 2.60 H new ATOM 0 HD2 LYS A 52 6.834 5.420 11.824 1.00 3.31 H new ATOM 0 HD3 LYS A 52 5.116 5.584 12.131 1.00 3.31 H new ATOM 0 HE2 LYS A 52 5.364 3.645 13.831 1.00 4.11 H new ATOM 0 HE3 LYS A 52 7.098 3.820 13.647 1.00 4.11 H new ATOM 0 HZ1 LYS A 52 6.276 5.142 15.500 1.00 5.23 H new ATOM 0 HZ2 LYS A 52 6.903 6.159 14.294 1.00 5.23 H new ATOM 0 HZ3 LYS A 52 5.223 5.989 14.473 1.00 5.23 H new ATOM 838 N ILE A 53 2.684 2.766 9.344 1.00 1.89 N ATOM 839 CA ILE A 53 1.245 3.045 9.629 1.00 2.46 C ATOM 840 C ILE A 53 0.801 2.209 10.835 1.00 2.57 C ATOM 841 O ILE A 53 0.128 1.205 10.691 1.00 3.06 O ATOM 842 CB ILE A 53 0.405 2.680 8.391 1.00 2.78 C ATOM 843 CG1 ILE A 53 0.825 3.570 7.210 1.00 2.25 C ATOM 844 CG2 ILE A 53 -1.091 2.884 8.675 1.00 3.95 C ATOM 845 CD1 ILE A 53 0.591 5.048 7.547 1.00 2.49 C ATOM 0 H ILE A 53 2.938 1.778 9.348 1.00 1.89 H new ATOM 0 HA ILE A 53 1.105 4.102 9.856 1.00 2.46 H new ATOM 0 HB ILE A 53 0.576 1.632 8.147 1.00 2.78 H new ATOM 0 HG12 ILE A 53 1.877 3.405 6.978 1.00 2.25 H new ATOM 0 HG13 ILE A 53 0.256 3.298 6.321 1.00 2.25 H new ATOM 0 HG21 ILE A 53 -1.669 2.621 7.789 1.00 3.95 H new ATOM 0 HG22 ILE A 53 -1.393 2.248 9.507 1.00 3.95 H new ATOM 0 HG23 ILE A 53 -1.274 3.928 8.931 1.00 3.95 H new ATOM 0 HD11 ILE A 53 0.893 5.666 6.702 1.00 2.49 H new ATOM 0 HD12 ILE A 53 -0.466 5.211 7.756 1.00 2.49 H new ATOM 0 HD13 ILE A 53 1.180 5.319 8.423 1.00 2.49 H new ATOM 857 N LYS A 54 1.175 2.619 12.020 1.00 2.37 N ATOM 858 CA LYS A 54 0.781 1.860 13.242 1.00 2.51 C ATOM 859 C LYS A 54 -0.556 2.397 13.768 1.00 1.98 C ATOM 860 O LYS A 54 -0.648 2.887 14.880 1.00 2.32 O ATOM 861 CB LYS A 54 1.865 2.024 14.312 1.00 3.07 C ATOM 862 CG LYS A 54 2.110 3.513 14.569 1.00 2.77 C ATOM 863 CD LYS A 54 2.406 3.736 16.054 1.00 3.15 C ATOM 864 CE LYS A 54 2.582 5.232 16.320 1.00 3.63 C ATOM 865 NZ LYS A 54 2.835 5.452 17.772 1.00 3.98 N ATOM 0 H LYS A 54 1.739 3.451 12.193 1.00 2.37 H new ATOM 0 HA LYS A 54 0.672 0.803 12.999 1.00 2.51 H new ATOM 0 HB2 LYS A 54 1.558 1.531 15.234 1.00 3.07 H new ATOM 0 HB3 LYS A 54 2.788 1.544 13.986 1.00 3.07 H new ATOM 0 HG2 LYS A 54 2.946 3.864 13.964 1.00 2.77 H new ATOM 0 HG3 LYS A 54 1.236 4.092 14.271 1.00 2.77 H new ATOM 0 HD2 LYS A 54 1.592 3.341 16.661 1.00 3.15 H new ATOM 0 HD3 LYS A 54 3.308 3.196 16.341 1.00 3.15 H new ATOM 0 HE2 LYS A 54 3.413 5.621 15.732 1.00 3.63 H new ATOM 0 HE3 LYS A 54 1.689 5.775 16.009 1.00 3.63 H new ATOM 0 HZ1 LYS A 54 2.955 6.469 17.953 1.00 3.98 H new ATOM 0 HZ2 LYS A 54 2.029 5.095 18.323 1.00 3.98 H new ATOM 0 HZ3 LYS A 54 3.699 4.946 18.054 1.00 3.98 H new ATOM 879 N SER A 55 -1.593 2.307 12.975 1.00 2.39 N ATOM 880 CA SER A 55 -2.927 2.809 13.419 1.00 2.08 C ATOM 881 C SER A 55 -4.010 2.307 12.461 1.00 2.27 C ATOM 882 O SER A 55 -4.897 1.569 12.846 1.00 3.83 O ATOM 883 CB SER A 55 -2.920 4.337 13.424 1.00 2.07 C ATOM 884 OG SER A 55 -4.034 4.809 14.172 1.00 2.94 O ATOM 0 H SER A 55 -1.573 1.906 12.037 1.00 2.39 H new ATOM 0 HA SER A 55 -3.135 2.442 14.424 1.00 2.08 H new ATOM 0 HB2 SER A 55 -1.992 4.707 13.860 1.00 2.07 H new ATOM 0 HB3 SER A 55 -2.966 4.716 12.403 1.00 2.07 H new ATOM 0 HG SER A 55 -4.032 5.789 14.179 1.00 2.94 H new ATOM 890 N GLY A 56 -3.942 2.705 11.215 1.00 1.49 N ATOM 891 CA GLY A 56 -4.965 2.258 10.223 1.00 1.67 C ATOM 892 C GLY A 56 -5.643 3.481 9.604 1.00 1.39 C ATOM 893 O GLY A 56 -5.846 3.547 8.406 1.00 1.37 O ATOM 0 H GLY A 56 -3.220 3.322 10.842 1.00 1.49 H new ATOM 0 HA2 GLY A 56 -4.494 1.657 9.445 1.00 1.67 H new ATOM 0 HA3 GLY A 56 -5.707 1.625 10.710 1.00 1.67 H new ATOM 897 N ALA A 57 -5.991 4.449 10.413 1.00 1.37 N ATOM 898 CA ALA A 57 -6.655 5.676 9.881 1.00 1.24 C ATOM 899 C ALA A 57 -5.686 6.441 8.974 1.00 1.03 C ATOM 900 O ALA A 57 -6.098 7.218 8.133 1.00 0.95 O ATOM 901 CB ALA A 57 -7.074 6.573 11.048 1.00 1.34 C ATOM 0 H ALA A 57 -5.843 4.442 11.422 1.00 1.37 H new ATOM 0 HA ALA A 57 -7.534 5.387 9.305 1.00 1.24 H new ATOM 0 HB1 ALA A 57 -7.559 7.470 10.662 1.00 1.34 H new ATOM 0 HB2 ALA A 57 -7.769 6.033 11.691 1.00 1.34 H new ATOM 0 HB3 ALA A 57 -6.193 6.857 11.624 1.00 1.34 H new ATOM 907 N GLU A 58 -4.402 6.235 9.141 1.00 1.04 N ATOM 908 CA GLU A 58 -3.405 6.954 8.296 1.00 0.96 C ATOM 909 C GLU A 58 -3.604 6.582 6.820 1.00 0.82 C ATOM 910 O GLU A 58 -3.284 7.350 5.934 1.00 0.73 O ATOM 911 CB GLU A 58 -1.995 6.564 8.737 1.00 1.20 C ATOM 912 CG GLU A 58 -1.528 7.505 9.849 1.00 1.61 C ATOM 913 CD GLU A 58 -0.076 7.186 10.212 1.00 2.25 C ATOM 914 OE1 GLU A 58 0.161 6.103 10.719 1.00 3.48 O ATOM 915 OE2 GLU A 58 0.772 8.031 9.977 1.00 2.70 O ATOM 0 H GLU A 58 -4.003 5.597 9.829 1.00 1.04 H new ATOM 0 HA GLU A 58 -3.542 8.029 8.413 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -1.986 5.533 9.091 1.00 1.20 H new ATOM 0 HB3 GLU A 58 -1.310 6.617 7.890 1.00 1.20 H new ATOM 0 HG2 GLU A 58 -1.613 8.541 9.522 1.00 1.61 H new ATOM 0 HG3 GLU A 58 -2.166 7.394 10.726 1.00 1.61 H new ATOM 922 N ALA A 59 -4.125 5.411 6.552 1.00 1.06 N ATOM 923 CA ALA A 59 -4.342 4.987 5.134 1.00 1.03 C ATOM 924 C ALA A 59 -5.487 5.798 4.521 1.00 0.89 C ATOM 925 O ALA A 59 -5.514 6.044 3.331 1.00 0.87 O ATOM 926 CB ALA A 59 -4.697 3.500 5.097 1.00 1.41 C ATOM 0 H ALA A 59 -4.410 4.729 7.255 1.00 1.06 H new ATOM 0 HA ALA A 59 -3.430 5.161 4.562 1.00 1.03 H new ATOM 0 HB1 ALA A 59 -4.856 3.189 4.064 1.00 1.41 H new ATOM 0 HB2 ALA A 59 -3.881 2.920 5.529 1.00 1.41 H new ATOM 0 HB3 ALA A 59 -5.608 3.329 5.671 1.00 1.41 H new ATOM 932 N LYS A 60 -6.434 6.208 5.327 1.00 0.98 N ATOM 933 CA LYS A 60 -7.584 6.999 4.797 1.00 1.12 C ATOM 934 C LYS A 60 -7.119 8.413 4.437 1.00 0.96 C ATOM 935 O LYS A 60 -7.576 8.995 3.472 1.00 1.17 O ATOM 936 CB LYS A 60 -8.683 7.077 5.859 1.00 1.41 C ATOM 937 CG LYS A 60 -9.424 5.739 5.925 1.00 1.47 C ATOM 938 CD LYS A 60 -10.600 5.851 6.897 1.00 1.90 C ATOM 939 CE LYS A 60 -11.525 4.645 6.721 1.00 2.39 C ATOM 940 NZ LYS A 60 -12.545 4.638 7.808 1.00 2.96 N ATOM 0 H LYS A 60 -6.459 6.028 6.331 1.00 0.98 H new ATOM 0 HA LYS A 60 -7.974 6.511 3.904 1.00 1.12 H new ATOM 0 HB2 LYS A 60 -8.249 7.313 6.831 1.00 1.41 H new ATOM 0 HB3 LYS A 60 -9.380 7.880 5.618 1.00 1.41 H new ATOM 0 HG2 LYS A 60 -9.783 5.462 4.934 1.00 1.47 H new ATOM 0 HG3 LYS A 60 -8.744 4.951 6.250 1.00 1.47 H new ATOM 0 HD2 LYS A 60 -10.234 5.896 7.923 1.00 1.90 H new ATOM 0 HD3 LYS A 60 -11.150 6.774 6.714 1.00 1.90 H new ATOM 0 HE2 LYS A 60 -12.015 4.688 5.748 1.00 2.39 H new ATOM 0 HE3 LYS A 60 -10.946 3.722 6.746 1.00 2.39 H new ATOM 0 HZ1 LYS A 60 -13.174 3.818 7.689 1.00 2.96 H new ATOM 0 HZ2 LYS A 60 -12.069 4.578 8.731 1.00 2.96 H new ATOM 0 HZ3 LYS A 60 -13.105 5.513 7.764 1.00 2.96 H new ATOM 954 N LYS A 61 -6.216 8.967 5.207 1.00 0.78 N ATOM 955 CA LYS A 61 -5.721 10.346 4.912 1.00 0.95 C ATOM 956 C LYS A 61 -4.765 10.307 3.716 1.00 1.04 C ATOM 957 O LYS A 61 -4.686 11.249 2.950 1.00 1.36 O ATOM 958 CB LYS A 61 -4.990 10.911 6.137 1.00 1.00 C ATOM 959 CG LYS A 61 -3.845 9.977 6.535 1.00 1.79 C ATOM 960 CD LYS A 61 -2.958 10.656 7.589 1.00 2.27 C ATOM 961 CE LYS A 61 -1.478 10.405 7.269 1.00 3.16 C ATOM 962 NZ LYS A 61 -0.808 11.705 6.981 1.00 3.37 N ATOM 0 H LYS A 61 -5.801 8.524 6.027 1.00 0.78 H new ATOM 0 HA LYS A 61 -6.571 10.986 4.675 1.00 0.95 H new ATOM 0 HB2 LYS A 61 -4.600 11.904 5.913 1.00 1.00 H new ATOM 0 HB3 LYS A 61 -5.686 11.022 6.968 1.00 1.00 H new ATOM 0 HG2 LYS A 61 -4.246 9.044 6.931 1.00 1.79 H new ATOM 0 HG3 LYS A 61 -3.251 9.721 5.658 1.00 1.79 H new ATOM 0 HD2 LYS A 61 -3.158 11.727 7.609 1.00 2.27 H new ATOM 0 HD3 LYS A 61 -3.195 10.269 8.580 1.00 2.27 H new ATOM 0 HE2 LYS A 61 -0.991 9.910 8.110 1.00 3.16 H new ATOM 0 HE3 LYS A 61 -1.388 9.738 6.411 1.00 3.16 H new ATOM 0 HZ1 LYS A 61 0.195 11.538 6.764 1.00 3.37 H new ATOM 0 HZ2 LYS A 61 -1.268 12.159 6.166 1.00 3.37 H new ATOM 0 HZ3 LYS A 61 -0.883 12.326 7.812 1.00 3.37 H new ATOM 976 N LEU A 62 -4.041 9.225 3.550 1.00 0.93 N ATOM 977 CA LEU A 62 -3.089 9.122 2.402 1.00 1.22 C ATOM 978 C LEU A 62 -3.880 9.245 1.078 1.00 1.39 C ATOM 979 O LEU A 62 -4.658 8.367 0.768 1.00 1.45 O ATOM 980 CB LEU A 62 -2.384 7.760 2.446 1.00 1.24 C ATOM 981 CG LEU A 62 -1.441 7.696 3.654 1.00 1.30 C ATOM 982 CD1 LEU A 62 -1.257 6.235 4.096 1.00 1.63 C ATOM 983 CD2 LEU A 62 -0.078 8.287 3.279 1.00 1.67 C ATOM 0 H LEU A 62 -4.070 8.409 4.161 1.00 0.93 H new ATOM 0 HA LEU A 62 -2.347 9.918 2.466 1.00 1.22 H new ATOM 0 HB2 LEU A 62 -3.123 6.961 2.508 1.00 1.24 H new ATOM 0 HB3 LEU A 62 -1.821 7.603 1.526 1.00 1.24 H new ATOM 0 HG LEU A 62 -1.874 8.271 4.473 1.00 1.30 H new ATOM 0 HD11 LEU A 62 -0.586 6.196 4.954 1.00 1.63 H new ATOM 0 HD12 LEU A 62 -2.224 5.814 4.372 1.00 1.63 H new ATOM 0 HD13 LEU A 62 -0.830 5.658 3.276 1.00 1.63 H new ATOM 0 HD21 LEU A 62 0.589 8.239 4.140 1.00 1.67 H new ATOM 0 HD22 LEU A 62 0.352 7.717 2.456 1.00 1.67 H new ATOM 0 HD23 LEU A 62 -0.203 9.326 2.974 1.00 1.67 H new ATOM 995 N PRO A 63 -3.681 10.322 0.328 1.00 1.70 N ATOM 996 CA PRO A 63 -4.409 10.509 -0.943 1.00 2.00 C ATOM 997 C PRO A 63 -4.047 9.395 -1.931 1.00 2.18 C ATOM 998 O PRO A 63 -2.990 9.411 -2.534 1.00 3.25 O ATOM 999 CB PRO A 63 -3.945 11.875 -1.473 1.00 2.41 C ATOM 1000 CG PRO A 63 -2.897 12.437 -0.480 1.00 2.44 C ATOM 1001 CD PRO A 63 -2.744 11.421 0.662 1.00 1.98 C ATOM 0 HA PRO A 63 -5.490 10.472 -0.808 1.00 2.00 H new ATOM 0 HB2 PRO A 63 -3.512 11.772 -2.468 1.00 2.41 H new ATOM 0 HB3 PRO A 63 -4.790 12.557 -1.563 1.00 2.41 H new ATOM 0 HG2 PRO A 63 -1.942 12.596 -0.981 1.00 2.44 H new ATOM 0 HG3 PRO A 63 -3.218 13.404 -0.092 1.00 2.44 H new ATOM 0 HD2 PRO A 63 -1.719 11.058 0.732 1.00 1.98 H new ATOM 0 HD3 PRO A 63 -2.989 11.870 1.625 1.00 1.98 H new ATOM 1009 N GLY A 64 -4.920 8.434 -2.102 1.00 1.67 N ATOM 1010 CA GLY A 64 -4.634 7.319 -3.054 1.00 1.93 C ATOM 1011 C GLY A 64 -5.163 6.003 -2.481 1.00 1.51 C ATOM 1012 O GLY A 64 -5.526 5.102 -3.215 1.00 1.63 O ATOM 0 H GLY A 64 -5.819 8.374 -1.623 1.00 1.67 H new ATOM 0 HA2 GLY A 64 -5.102 7.521 -4.017 1.00 1.93 H new ATOM 0 HA3 GLY A 64 -3.561 7.245 -3.230 1.00 1.93 H new ATOM 1016 N VAL A 65 -5.206 5.883 -1.178 1.00 1.36 N ATOM 1017 CA VAL A 65 -5.709 4.618 -0.553 1.00 1.43 C ATOM 1018 C VAL A 65 -6.788 4.969 0.476 1.00 1.74 C ATOM 1019 O VAL A 65 -6.735 6.005 1.113 1.00 2.42 O ATOM 1020 CB VAL A 65 -4.567 3.827 0.150 1.00 1.52 C ATOM 1021 CG1 VAL A 65 -4.424 2.453 -0.501 1.00 1.69 C ATOM 1022 CG2 VAL A 65 -3.219 4.554 0.046 1.00 1.77 C ATOM 0 H VAL A 65 -4.915 6.605 -0.519 1.00 1.36 H new ATOM 0 HA VAL A 65 -6.117 3.986 -1.342 1.00 1.43 H new ATOM 0 HB VAL A 65 -4.832 3.736 1.203 1.00 1.52 H new ATOM 0 HG11 VAL A 65 -3.625 1.899 -0.009 1.00 1.69 H new ATOM 0 HG12 VAL A 65 -5.360 1.904 -0.402 1.00 1.69 H new ATOM 0 HG13 VAL A 65 -4.185 2.574 -1.558 1.00 1.69 H new ATOM 0 HG21 VAL A 65 -2.450 3.968 0.549 1.00 1.77 H new ATOM 0 HG22 VAL A 65 -2.952 4.678 -1.004 1.00 1.77 H new ATOM 0 HG23 VAL A 65 -3.296 5.533 0.518 1.00 1.77 H new ATOM 1032 N GLY A 66 -7.763 4.113 0.640 1.00 1.70 N ATOM 1033 CA GLY A 66 -8.851 4.385 1.626 1.00 2.22 C ATOM 1034 C GLY A 66 -9.264 3.076 2.302 1.00 2.01 C ATOM 1035 O GLY A 66 -9.181 2.938 3.508 1.00 3.17 O ATOM 0 H GLY A 66 -7.853 3.234 0.131 1.00 1.70 H new ATOM 0 HA2 GLY A 66 -8.509 5.101 2.373 1.00 2.22 H new ATOM 0 HA3 GLY A 66 -9.708 4.834 1.124 1.00 2.22 H new ATOM 1039 N THR A 67 -9.707 2.116 1.531 1.00 1.39 N ATOM 1040 CA THR A 67 -10.127 0.810 2.117 1.00 1.71 C ATOM 1041 C THR A 67 -9.479 -0.331 1.330 1.00 1.36 C ATOM 1042 O THR A 67 -8.770 -0.105 0.370 1.00 2.58 O ATOM 1043 CB THR A 67 -11.650 0.684 2.041 1.00 2.61 C ATOM 1044 OG1 THR A 67 -12.062 0.766 0.685 1.00 2.77 O ATOM 1045 CG2 THR A 67 -12.297 1.814 2.843 1.00 3.61 C ATOM 0 H THR A 67 -9.796 2.182 0.517 1.00 1.39 H new ATOM 0 HA THR A 67 -9.811 0.758 3.159 1.00 1.71 H new ATOM 0 HB THR A 67 -11.958 -0.275 2.457 1.00 2.61 H new ATOM 0 HG1 THR A 67 -13.037 0.684 0.634 1.00 2.77 H new ATOM 0 HG21 THR A 67 -13.382 1.724 2.789 1.00 3.61 H new ATOM 0 HG22 THR A 67 -11.979 1.750 3.884 1.00 3.61 H new ATOM 0 HG23 THR A 67 -11.992 2.775 2.429 1.00 3.61 H new ATOM 1053 N LYS A 68 -9.721 -1.555 1.732 1.00 1.42 N ATOM 1054 CA LYS A 68 -9.126 -2.730 1.021 1.00 1.00 C ATOM 1055 C LYS A 68 -7.594 -2.698 1.158 1.00 0.82 C ATOM 1056 O LYS A 68 -7.043 -3.277 2.075 1.00 1.02 O ATOM 1057 CB LYS A 68 -9.536 -2.708 -0.463 1.00 1.24 C ATOM 1058 CG LYS A 68 -10.665 -3.719 -0.713 1.00 1.73 C ATOM 1059 CD LYS A 68 -10.329 -4.585 -1.931 1.00 2.34 C ATOM 1060 CE LYS A 68 -9.650 -5.876 -1.468 1.00 3.45 C ATOM 1061 NZ LYS A 68 -8.205 -5.615 -1.214 1.00 4.99 N ATOM 0 H LYS A 68 -10.311 -1.792 2.530 1.00 1.42 H new ATOM 0 HA LYS A 68 -9.499 -3.651 1.470 1.00 1.00 H new ATOM 0 HB2 LYS A 68 -9.865 -1.707 -0.743 1.00 1.24 H new ATOM 0 HB3 LYS A 68 -8.677 -2.948 -1.089 1.00 1.24 H new ATOM 0 HG2 LYS A 68 -10.802 -4.349 0.166 1.00 1.73 H new ATOM 0 HG3 LYS A 68 -11.606 -3.194 -0.878 1.00 1.73 H new ATOM 0 HD2 LYS A 68 -11.237 -4.818 -2.486 1.00 2.34 H new ATOM 0 HD3 LYS A 68 -9.673 -4.039 -2.609 1.00 2.34 H new ATOM 0 HE2 LYS A 68 -10.128 -6.246 -0.561 1.00 3.45 H new ATOM 0 HE3 LYS A 68 -9.763 -6.651 -2.226 1.00 3.45 H new ATOM 0 HZ1 LYS A 68 -7.717 -6.515 -1.032 1.00 4.99 H new ATOM 0 HZ2 LYS A 68 -7.784 -5.155 -2.046 1.00 4.99 H new ATOM 0 HZ3 LYS A 68 -8.105 -4.993 -0.387 1.00 4.99 H new ATOM 1075 N ILE A 69 -6.898 -2.028 0.263 1.00 0.70 N ATOM 1076 CA ILE A 69 -5.405 -1.966 0.357 1.00 0.57 C ATOM 1077 C ILE A 69 -4.996 -1.347 1.702 1.00 0.52 C ATOM 1078 O ILE A 69 -3.909 -1.586 2.194 1.00 0.55 O ATOM 1079 CB ILE A 69 -4.858 -1.113 -0.797 1.00 0.55 C ATOM 1080 CG1 ILE A 69 -5.300 -1.713 -2.143 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.325 -1.064 -0.733 1.00 0.69 C ATOM 1082 CD1 ILE A 69 -4.750 -3.137 -2.299 1.00 2.48 C ATOM 0 H ILE A 69 -7.302 -1.523 -0.526 1.00 0.70 H new ATOM 0 HA ILE A 69 -4.993 -2.973 0.290 1.00 0.57 H new ATOM 0 HB ILE A 69 -5.252 -0.101 -0.706 1.00 0.55 H new ATOM 0 HG12 ILE A 69 -6.388 -1.728 -2.202 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -4.945 -1.087 -2.962 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.946 -0.457 -1.555 1.00 0.69 H new ATOM 0 HG22 ILE A 69 -3.014 -0.625 0.215 1.00 0.69 H new ATOM 0 HG23 ILE A 69 -2.925 -2.075 -0.814 1.00 0.69 H new ATOM 0 HD11 ILE A 69 -5.071 -3.548 -3.256 1.00 2.48 H new ATOM 0 HD12 ILE A 69 -3.661 -3.113 -2.262 1.00 2.48 H new ATOM 0 HD13 ILE A 69 -5.127 -3.763 -1.490 1.00 2.48 H new ATOM 1094 N ALA A 70 -5.856 -0.556 2.298 1.00 0.55 N ATOM 1095 CA ALA A 70 -5.519 0.075 3.609 1.00 0.60 C ATOM 1096 C ALA A 70 -5.274 -1.017 4.653 1.00 0.62 C ATOM 1097 O ALA A 70 -4.357 -0.932 5.450 1.00 0.65 O ATOM 1098 CB ALA A 70 -6.681 0.962 4.061 1.00 0.71 C ATOM 0 H ALA A 70 -6.778 -0.321 1.931 1.00 0.55 H new ATOM 0 HA ALA A 70 -4.620 0.681 3.500 1.00 0.60 H new ATOM 0 HB1 ALA A 70 -6.436 1.423 5.018 1.00 0.71 H new ATOM 0 HB2 ALA A 70 -6.856 1.740 3.318 1.00 0.71 H new ATOM 0 HB3 ALA A 70 -7.580 0.356 4.170 1.00 0.71 H new ATOM 1104 N GLU A 71 -6.086 -2.045 4.649 1.00 0.73 N ATOM 1105 CA GLU A 71 -5.908 -3.152 5.634 1.00 0.83 C ATOM 1106 C GLU A 71 -4.546 -3.817 5.412 1.00 0.73 C ATOM 1107 O GLU A 71 -3.941 -4.330 6.334 1.00 0.70 O ATOM 1108 CB GLU A 71 -7.017 -4.188 5.444 1.00 1.02 C ATOM 1109 CG GLU A 71 -8.299 -3.694 6.120 1.00 1.90 C ATOM 1110 CD GLU A 71 -9.089 -2.823 5.142 1.00 3.19 C ATOM 1111 OE1 GLU A 71 -8.774 -1.650 5.036 1.00 4.51 O ATOM 1112 OE2 GLU A 71 -9.997 -3.345 4.515 1.00 3.87 O ATOM 0 H GLU A 71 -6.866 -2.164 4.003 1.00 0.73 H new ATOM 0 HA GLU A 71 -5.957 -2.749 6.646 1.00 0.83 H new ATOM 0 HB2 GLU A 71 -7.195 -4.355 4.382 1.00 1.02 H new ATOM 0 HB3 GLU A 71 -6.713 -5.144 5.871 1.00 1.02 H new ATOM 0 HG2 GLU A 71 -8.905 -4.542 6.439 1.00 1.90 H new ATOM 0 HG3 GLU A 71 -8.054 -3.123 7.015 1.00 1.90 H new ATOM 1119 N LYS A 72 -4.062 -3.807 4.195 1.00 0.73 N ATOM 1120 CA LYS A 72 -2.741 -4.432 3.905 1.00 0.72 C ATOM 1121 C LYS A 72 -1.629 -3.561 4.491 1.00 0.63 C ATOM 1122 O LYS A 72 -0.657 -4.058 5.025 1.00 0.67 O ATOM 1123 CB LYS A 72 -2.555 -4.557 2.389 1.00 0.80 C ATOM 1124 CG LYS A 72 -2.954 -5.965 1.941 1.00 1.17 C ATOM 1125 CD LYS A 72 -3.396 -5.934 0.477 1.00 1.75 C ATOM 1126 CE LYS A 72 -3.996 -7.288 0.098 1.00 2.27 C ATOM 1127 NZ LYS A 72 -4.097 -7.389 -1.384 1.00 3.26 N ATOM 0 H LYS A 72 -4.529 -3.391 3.389 1.00 0.73 H new ATOM 0 HA LYS A 72 -2.699 -5.424 4.355 1.00 0.72 H new ATOM 0 HB2 LYS A 72 -3.164 -3.814 1.875 1.00 0.80 H new ATOM 0 HB3 LYS A 72 -1.517 -4.359 2.122 1.00 0.80 H new ATOM 0 HG2 LYS A 72 -2.113 -6.648 2.063 1.00 1.17 H new ATOM 0 HG3 LYS A 72 -3.763 -6.341 2.567 1.00 1.17 H new ATOM 0 HD2 LYS A 72 -4.130 -5.143 0.324 1.00 1.75 H new ATOM 0 HD3 LYS A 72 -2.546 -5.708 -0.166 1.00 1.75 H new ATOM 0 HE2 LYS A 72 -3.374 -8.095 0.487 1.00 2.27 H new ATOM 0 HE3 LYS A 72 -4.982 -7.400 0.549 1.00 2.27 H new ATOM 0 HZ1 LYS A 72 -4.072 -8.390 -1.666 1.00 3.26 H new ATOM 0 HZ2 LYS A 72 -4.991 -6.962 -1.701 1.00 3.26 H new ATOM 0 HZ3 LYS A 72 -3.299 -6.886 -1.821 1.00 3.26 H new ATOM 1141 N ILE A 73 -1.773 -2.259 4.408 1.00 0.59 N ATOM 1142 CA ILE A 73 -0.730 -1.341 4.971 1.00 0.58 C ATOM 1143 C ILE A 73 -0.539 -1.653 6.457 1.00 0.60 C ATOM 1144 O ILE A 73 0.558 -1.589 6.979 1.00 0.72 O ATOM 1145 CB ILE A 73 -1.181 0.119 4.809 1.00 0.62 C ATOM 1146 CG1 ILE A 73 -1.510 0.419 3.335 1.00 0.80 C ATOM 1147 CG2 ILE A 73 -0.069 1.058 5.284 1.00 0.68 C ATOM 1148 CD1 ILE A 73 -0.278 0.181 2.453 1.00 0.91 C ATOM 0 H ILE A 73 -2.569 -1.792 3.974 1.00 0.59 H new ATOM 0 HA ILE A 73 0.210 -1.487 4.438 1.00 0.58 H new ATOM 0 HB ILE A 73 -2.076 0.277 5.410 1.00 0.62 H new ATOM 0 HG12 ILE A 73 -2.331 -0.216 3.003 1.00 0.80 H new ATOM 0 HG13 ILE A 73 -1.844 1.452 3.233 1.00 0.80 H new ATOM 0 HG21 ILE A 73 -0.392 2.093 5.168 1.00 0.68 H new ATOM 0 HG22 ILE A 73 0.149 0.862 6.334 1.00 0.68 H new ATOM 0 HG23 ILE A 73 0.829 0.889 4.689 1.00 0.68 H new ATOM 0 HD11 ILE A 73 -0.527 0.397 1.414 1.00 0.91 H new ATOM 0 HD12 ILE A 73 0.532 0.835 2.776 1.00 0.91 H new ATOM 0 HD13 ILE A 73 0.037 -0.859 2.541 1.00 0.91 H new ATOM 1160 N ASP A 74 -1.603 -2.006 7.129 1.00 0.63 N ATOM 1161 CA ASP A 74 -1.502 -2.345 8.576 1.00 0.75 C ATOM 1162 C ASP A 74 -1.028 -3.795 8.722 1.00 0.72 C ATOM 1163 O ASP A 74 -0.427 -4.161 9.711 1.00 0.83 O ATOM 1164 CB ASP A 74 -2.873 -2.186 9.235 1.00 0.90 C ATOM 1165 CG ASP A 74 -3.021 -0.761 9.770 1.00 1.79 C ATOM 1166 OD1 ASP A 74 -2.896 0.162 8.982 1.00 3.09 O ATOM 1167 OD2 ASP A 74 -3.256 -0.616 10.959 1.00 2.30 O ATOM 0 H ASP A 74 -2.541 -2.074 6.735 1.00 0.63 H new ATOM 0 HA ASP A 74 -0.790 -1.677 9.060 1.00 0.75 H new ATOM 0 HB2 ASP A 74 -3.662 -2.398 8.513 1.00 0.90 H new ATOM 0 HB3 ASP A 74 -2.983 -2.904 10.048 1.00 0.90 H new ATOM 1172 N GLU A 75 -1.297 -4.624 7.739 1.00 0.68 N ATOM 1173 CA GLU A 75 -0.869 -6.056 7.809 1.00 0.78 C ATOM 1174 C GLU A 75 0.644 -6.145 8.040 1.00 0.84 C ATOM 1175 O GLU A 75 1.115 -6.987 8.782 1.00 0.97 O ATOM 1176 CB GLU A 75 -1.223 -6.755 6.494 1.00 0.88 C ATOM 1177 CG GLU A 75 -1.360 -8.258 6.734 1.00 1.17 C ATOM 1178 CD GLU A 75 -2.392 -8.838 5.765 1.00 1.96 C ATOM 1179 OE1 GLU A 75 -3.556 -8.493 5.892 1.00 2.85 O ATOM 1180 OE2 GLU A 75 -2.002 -9.616 4.911 1.00 3.00 O ATOM 0 H GLU A 75 -1.797 -4.367 6.888 1.00 0.68 H new ATOM 0 HA GLU A 75 -1.384 -6.541 8.638 1.00 0.78 H new ATOM 0 HB2 GLU A 75 -2.155 -6.353 6.096 1.00 0.88 H new ATOM 0 HB3 GLU A 75 -0.450 -6.564 5.749 1.00 0.88 H new ATOM 0 HG2 GLU A 75 -0.397 -8.749 6.593 1.00 1.17 H new ATOM 0 HG3 GLU A 75 -1.666 -8.446 7.763 1.00 1.17 H new ATOM 1187 N PHE A 76 1.403 -5.277 7.419 1.00 0.81 N ATOM 1188 CA PHE A 76 2.891 -5.309 7.617 1.00 0.97 C ATOM 1189 C PHE A 76 3.229 -4.398 8.791 1.00 0.96 C ATOM 1190 O PHE A 76 4.084 -4.691 9.605 1.00 1.06 O ATOM 1191 CB PHE A 76 3.676 -4.802 6.369 1.00 1.35 C ATOM 1192 CG PHE A 76 2.785 -4.564 5.172 1.00 1.06 C ATOM 1193 CD1 PHE A 76 2.026 -5.603 4.629 1.00 2.39 C ATOM 1194 CD2 PHE A 76 2.728 -3.285 4.608 1.00 1.71 C ATOM 1195 CE1 PHE A 76 1.208 -5.361 3.522 1.00 2.51 C ATOM 1196 CE2 PHE A 76 1.912 -3.040 3.504 1.00 2.13 C ATOM 1197 CZ PHE A 76 1.149 -4.079 2.957 1.00 1.82 C ATOM 0 H PHE A 76 1.063 -4.552 6.788 1.00 0.81 H new ATOM 0 HA PHE A 76 3.182 -6.344 7.795 1.00 0.97 H new ATOM 0 HB2 PHE A 76 4.192 -3.876 6.622 1.00 1.35 H new ATOM 0 HB3 PHE A 76 4.442 -5.532 6.106 1.00 1.35 H new ATOM 0 HD1 PHE A 76 2.071 -6.591 5.063 1.00 2.39 H new ATOM 0 HD2 PHE A 76 3.318 -2.484 5.029 1.00 1.71 H new ATOM 0 HE1 PHE A 76 0.620 -6.163 3.101 1.00 2.51 H new ATOM 0 HE2 PHE A 76 1.869 -2.051 3.072 1.00 2.13 H new ATOM 0 HZ PHE A 76 0.516 -3.893 2.102 1.00 1.82 H new ATOM 1207 N LEU A 77 2.576 -3.273 8.850 1.00 1.08 N ATOM 1208 CA LEU A 77 2.847 -2.285 9.928 1.00 1.40 C ATOM 1209 C LEU A 77 1.910 -2.508 11.123 1.00 1.56 C ATOM 1210 O LEU A 77 1.554 -1.574 11.817 1.00 2.13 O ATOM 1211 CB LEU A 77 2.646 -0.881 9.345 1.00 1.75 C ATOM 1212 CG LEU A 77 3.869 -0.471 8.501 1.00 1.65 C ATOM 1213 CD1 LEU A 77 5.094 -0.366 9.407 1.00 2.63 C ATOM 1214 CD2 LEU A 77 4.157 -1.507 7.408 1.00 2.86 C ATOM 0 H LEU A 77 1.854 -2.992 8.186 1.00 1.08 H new ATOM 0 HA LEU A 77 3.869 -2.402 10.289 1.00 1.40 H new ATOM 0 HB2 LEU A 77 1.747 -0.861 8.729 1.00 1.75 H new ATOM 0 HB3 LEU A 77 2.495 -0.163 10.151 1.00 1.75 H new ATOM 0 HG LEU A 77 3.653 0.488 8.031 1.00 1.65 H new ATOM 0 HD11 LEU A 77 5.961 -0.076 8.814 1.00 2.63 H new ATOM 0 HD12 LEU A 77 4.914 0.384 10.177 1.00 2.63 H new ATOM 0 HD13 LEU A 77 5.282 -1.331 9.878 1.00 2.63 H new ATOM 0 HD21 LEU A 77 5.025 -1.192 6.828 1.00 2.86 H new ATOM 0 HD22 LEU A 77 4.359 -2.474 7.868 1.00 2.86 H new ATOM 0 HD23 LEU A 77 3.292 -1.592 6.750 1.00 2.86 H new ATOM 1226 N ALA A 78 1.514 -3.733 11.375 1.00 1.30 N ATOM 1227 CA ALA A 78 0.608 -4.009 12.530 1.00 1.60 C ATOM 1228 C ALA A 78 1.448 -4.300 13.774 1.00 2.21 C ATOM 1229 O ALA A 78 1.205 -3.762 14.838 1.00 2.95 O ATOM 1230 CB ALA A 78 -0.271 -5.223 12.219 1.00 1.41 C ATOM 0 H ALA A 78 1.780 -4.553 10.829 1.00 1.30 H new ATOM 0 HA ALA A 78 -0.025 -3.140 12.707 1.00 1.60 H new ATOM 0 HB1 ALA A 78 -0.930 -5.421 13.064 1.00 1.41 H new ATOM 0 HB2 ALA A 78 -0.870 -5.021 11.331 1.00 1.41 H new ATOM 0 HB3 ALA A 78 0.361 -6.093 12.040 1.00 1.41 H new