USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 492 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 14 SER OG : rot 124:sc= 0.497 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.418 K(o=-0.42,f=-1.1) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0127 USER MOD Single : A 36 ASN : amide:sc= -0.469 K(o=-0.47,f=-2.3!) USER MOD Single : A 38 CYS SG : rot -132:sc= -2.46 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 47 THR OG1 : rot 91:sc= -1.18 USER MOD Single : A 48 LYS NZ :NH3+ 160:sc= -1.44 (180deg=-2.06!) USER MOD Single : A 49 MET CE :methyl 169:sc= 0 (180deg=-0.0624) USER MOD Single : A 50 LYS NZ :NH3+ -173:sc=-0.00147 (180deg=-0.0667) USER MOD Single : A 51 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00901) USER MOD Single : A 56 ASN : amide:sc= -1.68! K(o=-1.7!,f=-0.026) USER MOD Single : A 60 LYS NZ :NH3+ -164:sc= -0.0336 (180deg=-0.27) USER MOD Single : A 63 GLN : amide:sc= -0.795 K(o=-0.8,f=-0.17) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 GLN : amide:sc= 0.117 K(o=0.12,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.026 7.956 9.138 1.00 64.32 N ATOM 209 CA CYS A 13 -3.697 7.584 7.890 1.00 55.23 C ATOM 210 C CYS A 13 -5.212 7.507 8.108 1.00 71.51 C ATOM 211 O CYS A 13 -5.692 7.569 9.254 1.00 31.42 O ATOM 212 CB CYS A 13 -3.170 6.228 7.368 1.00 52.41 C ATOM 213 SG CYS A 13 -3.901 5.729 5.770 1.00 63.30 S ATOM 0 HA CYS A 13 -3.482 8.349 7.144 1.00 55.23 H new ATOM 0 HB2 CYS A 13 -2.087 6.285 7.261 1.00 52.41 H new ATOM 0 HB3 CYS A 13 -3.377 5.457 8.110 1.00 52.41 H new ATOM 218 N SER A 14 -5.952 7.420 6.990 1.00 73.02 N ATOM 219 CA SER A 14 -7.384 7.108 6.987 1.00 71.13 C ATOM 220 C SER A 14 -7.647 5.800 7.763 1.00 12.23 C ATOM 221 O SER A 14 -8.536 5.745 8.622 1.00 61.31 O ATOM 222 CB SER A 14 -7.871 7.001 5.523 1.00 72.32 C ATOM 223 OG SER A 14 -7.063 6.103 4.770 1.00 64.32 O ATOM 0 H SER A 14 -5.566 7.566 6.057 1.00 73.02 H new ATOM 0 HA SER A 14 -7.939 7.902 7.486 1.00 71.13 H new ATOM 0 HB2 SER A 14 -8.907 6.662 5.507 1.00 72.32 H new ATOM 0 HB3 SER A 14 -7.851 7.987 5.059 1.00 72.32 H new ATOM 0 HG SER A 14 -7.628 5.405 4.378 1.00 64.32 H new ATOM 229 N GLY A 15 -6.832 4.760 7.461 1.00 12.52 N ATOM 230 CA GLY A 15 -6.898 3.481 8.166 1.00 44.41 C ATOM 231 C GLY A 15 -5.799 2.507 7.753 1.00 71.15 C ATOM 232 O GLY A 15 -5.088 2.732 6.773 1.00 73.05 O ATOM 0 H GLY A 15 -6.123 4.794 6.729 1.00 12.52 H new ATOM 0 HA2 GLY A 15 -6.830 3.661 9.239 1.00 44.41 H new ATOM 0 HA3 GLY A 15 -7.869 3.022 7.981 1.00 44.41 H new ATOM 236 N VAL A 16 -5.663 1.425 8.540 1.00 11.02 N ATOM 237 CA VAL A 16 -4.693 0.324 8.304 1.00 51.14 C ATOM 238 C VAL A 16 -5.445 -1.022 8.266 1.00 12.01 C ATOM 239 O VAL A 16 -6.645 -1.074 8.564 1.00 43.13 O ATOM 240 CB VAL A 16 -3.570 0.270 9.418 1.00 64.50 C ATOM 241 CG1 VAL A 16 -2.773 1.595 9.481 1.00 11.15 C ATOM 242 CG2 VAL A 16 -4.159 -0.080 10.810 1.00 61.40 C ATOM 0 H VAL A 16 -6.231 1.282 9.375 1.00 11.02 H new ATOM 0 HA VAL A 16 -4.202 0.513 7.349 1.00 51.14 H new ATOM 0 HB VAL A 16 -2.882 -0.527 9.137 1.00 64.50 H new ATOM 0 HG11 VAL A 16 -2.010 1.524 10.256 1.00 11.15 H new ATOM 0 HG12 VAL A 16 -2.296 1.779 8.518 1.00 11.15 H new ATOM 0 HG13 VAL A 16 -3.451 2.417 9.713 1.00 11.15 H new ATOM 0 HG21 VAL A 16 -3.357 -0.108 11.548 1.00 61.40 H new ATOM 0 HG22 VAL A 16 -4.890 0.676 11.096 1.00 61.40 H new ATOM 0 HG23 VAL A 16 -4.644 -1.055 10.765 1.00 61.40 H new ATOM 252 N ILE A 17 -4.737 -2.108 7.905 1.00 72.25 N ATOM 253 CA ILE A 17 -5.335 -3.463 7.828 1.00 15.22 C ATOM 254 C ILE A 17 -4.568 -4.469 8.706 1.00 61.42 C ATOM 255 O ILE A 17 -3.362 -4.329 8.937 1.00 61.32 O ATOM 256 CB ILE A 17 -5.454 -3.981 6.326 1.00 54.11 C ATOM 257 CG1 ILE A 17 -4.174 -3.680 5.448 1.00 35.52 C ATOM 258 CG2 ILE A 17 -6.711 -3.383 5.642 1.00 43.34 C ATOM 259 CD1 ILE A 17 -2.901 -4.440 5.792 1.00 34.24 C ATOM 0 H ILE A 17 -3.747 -2.078 7.661 1.00 72.25 H new ATOM 0 HA ILE A 17 -6.349 -3.384 8.221 1.00 15.22 H new ATOM 0 HB ILE A 17 -5.543 -5.065 6.391 1.00 54.11 H new ATOM 0 HG12 ILE A 17 -4.421 -3.889 4.407 1.00 35.52 H new ATOM 0 HG13 ILE A 17 -3.960 -2.613 5.517 1.00 35.52 H new ATOM 0 HG21 ILE A 17 -6.776 -3.748 4.617 1.00 43.34 H new ATOM 0 HG22 ILE A 17 -7.603 -3.685 6.192 1.00 43.34 H new ATOM 0 HG23 ILE A 17 -6.639 -2.295 5.636 1.00 43.34 H new ATOM 0 HD11 ILE A 17 -2.103 -4.139 5.114 1.00 34.24 H new ATOM 0 HD12 ILE A 17 -2.609 -4.216 6.818 1.00 34.24 H new ATOM 0 HD13 ILE A 17 -3.078 -5.511 5.691 1.00 34.24 H new ATOM 271 N SER A 18 -5.311 -5.443 9.247 1.00 31.40 N ATOM 272 CA SER A 18 -4.754 -6.635 9.914 1.00 44.15 C ATOM 273 C SER A 18 -4.713 -7.849 8.951 1.00 54.11 C ATOM 274 O SER A 18 -4.046 -8.856 9.236 1.00 63.53 O ATOM 275 CB SER A 18 -5.597 -6.952 11.168 1.00 53.44 C ATOM 276 OG SER A 18 -6.980 -7.083 10.849 1.00 75.43 O ATOM 0 H SER A 18 -6.331 -5.428 9.235 1.00 31.40 H new ATOM 0 HA SER A 18 -3.726 -6.428 10.213 1.00 44.15 H new ATOM 0 HB2 SER A 18 -5.239 -7.875 11.625 1.00 53.44 H new ATOM 0 HB3 SER A 18 -5.466 -6.160 11.905 1.00 53.44 H new ATOM 0 HG SER A 18 -7.486 -7.285 11.664 1.00 75.43 H new ATOM 282 N THR A 19 -5.434 -7.745 7.821 1.00 71.03 N ATOM 283 CA THR A 19 -5.505 -8.799 6.790 1.00 73.31 C ATOM 284 C THR A 19 -4.544 -8.461 5.632 1.00 42.22 C ATOM 285 O THR A 19 -4.390 -7.286 5.285 1.00 50.10 O ATOM 286 CB THR A 19 -6.972 -8.907 6.242 1.00 24.25 C ATOM 287 OG1 THR A 19 -7.889 -9.049 7.340 1.00 22.34 O ATOM 288 CG2 THR A 19 -7.172 -10.079 5.258 1.00 62.21 C ATOM 0 H THR A 19 -5.989 -6.920 7.594 1.00 71.03 H new ATOM 0 HA THR A 19 -5.215 -9.752 7.233 1.00 73.31 H new ATOM 0 HB THR A 19 -7.166 -7.988 5.689 1.00 24.25 H new ATOM 0 HG1 THR A 19 -8.804 -9.114 6.996 1.00 22.34 H new ATOM 0 HG21 THR A 19 -8.207 -10.096 4.918 1.00 62.21 H new ATOM 0 HG22 THR A 19 -6.511 -9.951 4.401 1.00 62.21 H new ATOM 0 HG23 THR A 19 -6.939 -11.019 5.759 1.00 62.21 H new ATOM 296 N VAL A 20 -3.904 -9.492 5.052 1.00 5.24 N ATOM 297 CA VAL A 20 -3.054 -9.330 3.853 1.00 4.01 C ATOM 298 C VAL A 20 -3.955 -8.967 2.656 1.00 34.45 C ATOM 299 O VAL A 20 -4.911 -9.697 2.342 1.00 34.32 O ATOM 300 CB VAL A 20 -2.227 -10.641 3.541 1.00 71.31 C ATOM 301 CG1 VAL A 20 -1.537 -10.591 2.147 1.00 62.32 C ATOM 302 CG2 VAL A 20 -1.182 -10.905 4.653 1.00 31.12 C ATOM 0 H VAL A 20 -3.958 -10.451 5.394 1.00 5.24 H new ATOM 0 HA VAL A 20 -2.333 -8.533 4.038 1.00 4.01 H new ATOM 0 HB VAL A 20 -2.938 -11.467 3.518 1.00 71.31 H new ATOM 0 HG11 VAL A 20 -0.982 -11.515 1.982 1.00 62.32 H new ATOM 0 HG12 VAL A 20 -2.294 -10.478 1.370 1.00 62.32 H new ATOM 0 HG13 VAL A 20 -0.851 -9.745 2.111 1.00 62.32 H new ATOM 0 HG21 VAL A 20 -0.623 -11.811 4.420 1.00 31.12 H new ATOM 0 HG22 VAL A 20 -0.495 -10.061 4.714 1.00 31.12 H new ATOM 0 HG23 VAL A 20 -1.691 -11.029 5.609 1.00 31.12 H new ATOM 312 N VAL A 21 -3.658 -7.821 2.022 1.00 15.21 N ATOM 313 CA VAL A 21 -4.459 -7.295 0.904 1.00 52.24 C ATOM 314 C VAL A 21 -4.175 -8.115 -0.363 1.00 4.12 C ATOM 315 O VAL A 21 -3.014 -8.463 -0.638 1.00 45.44 O ATOM 316 CB VAL A 21 -4.163 -5.770 0.638 1.00 10.45 C ATOM 317 CG1 VAL A 21 -5.124 -5.167 -0.421 1.00 21.11 C ATOM 318 CG2 VAL A 21 -4.222 -4.966 1.956 1.00 4.01 C ATOM 0 H VAL A 21 -2.860 -7.235 2.268 1.00 15.21 H new ATOM 0 HA VAL A 21 -5.512 -7.383 1.173 1.00 52.24 H new ATOM 0 HB VAL A 21 -3.154 -5.700 0.233 1.00 10.45 H new ATOM 0 HG11 VAL A 21 -4.884 -4.115 -0.573 1.00 21.11 H new ATOM 0 HG12 VAL A 21 -5.011 -5.704 -1.363 1.00 21.11 H new ATOM 0 HG13 VAL A 21 -6.153 -5.258 -0.072 1.00 21.11 H new ATOM 0 HG21 VAL A 21 -4.015 -3.916 1.751 1.00 4.01 H new ATOM 0 HG22 VAL A 21 -5.215 -5.061 2.396 1.00 4.01 H new ATOM 0 HG23 VAL A 21 -3.478 -5.353 2.652 1.00 4.01 H new ATOM 328 N GLY A 22 -5.249 -8.446 -1.105 1.00 32.04 N ATOM 329 CA GLY A 22 -5.142 -9.209 -2.339 1.00 72.32 C ATOM 330 C GLY A 22 -4.318 -8.487 -3.402 1.00 54.42 C ATOM 331 O GLY A 22 -4.651 -7.364 -3.782 1.00 54.34 O ATOM 0 H GLY A 22 -6.205 -8.189 -0.858 1.00 32.04 H new ATOM 0 HA2 GLY A 22 -4.687 -10.176 -2.126 1.00 72.32 H new ATOM 0 HA3 GLY A 22 -6.141 -9.405 -2.729 1.00 72.32 H new ATOM 335 N LEU A 23 -3.240 -9.145 -3.863 1.00 70.12 N ATOM 336 CA LEU A 23 -2.355 -8.660 -4.954 1.00 32.14 C ATOM 337 C LEU A 23 -3.176 -8.364 -6.239 1.00 15.53 C ATOM 338 O LEU A 23 -2.837 -7.458 -7.012 1.00 24.42 O ATOM 339 CB LEU A 23 -1.239 -9.736 -5.169 1.00 3.13 C ATOM 340 CG LEU A 23 -0.143 -9.475 -6.280 1.00 35.05 C ATOM 341 CD1 LEU A 23 1.215 -10.132 -5.913 1.00 73.41 C ATOM 342 CD2 LEU A 23 -0.601 -9.977 -7.681 1.00 3.13 C ATOM 0 H LEU A 23 -2.948 -10.046 -3.485 1.00 70.12 H new ATOM 0 HA LEU A 23 -1.883 -7.714 -4.689 1.00 32.14 H new ATOM 0 HB2 LEU A 23 -0.722 -9.872 -4.219 1.00 3.13 H new ATOM 0 HB3 LEU A 23 -1.730 -10.681 -5.403 1.00 3.13 H new ATOM 0 HG LEU A 23 -0.010 -8.394 -6.326 1.00 35.05 H new ATOM 0 HD11 LEU A 23 1.941 -9.930 -6.700 1.00 73.41 H new ATOM 0 HD12 LEU A 23 1.576 -9.719 -4.971 1.00 73.41 H new ATOM 0 HD13 LEU A 23 1.082 -11.209 -5.809 1.00 73.41 H new ATOM 0 HD21 LEU A 23 0.182 -9.778 -8.413 1.00 3.13 H new ATOM 0 HD22 LEU A 23 -0.793 -11.049 -7.638 1.00 3.13 H new ATOM 0 HD23 LEU A 23 -1.513 -9.456 -7.974 1.00 3.13 H new ATOM 354 N ASN A 24 -4.269 -9.129 -6.425 1.00 21.34 N ATOM 355 CA ASN A 24 -5.186 -8.978 -7.566 1.00 31.30 C ATOM 356 C ASN A 24 -6.131 -7.771 -7.373 1.00 21.33 C ATOM 357 O ASN A 24 -6.521 -7.126 -8.348 1.00 12.42 O ATOM 358 CB ASN A 24 -6.014 -10.278 -7.745 1.00 34.41 C ATOM 359 CG ASN A 24 -6.798 -10.314 -9.058 1.00 44.52 C ATOM 360 OD1 ASN A 24 -6.300 -10.792 -10.079 1.00 73.44 O ATOM 361 ND2 ASN A 24 -8.022 -9.817 -9.047 1.00 35.34 N ATOM 0 H ASN A 24 -4.540 -9.873 -5.782 1.00 21.34 H new ATOM 0 HA ASN A 24 -4.591 -8.796 -8.461 1.00 31.30 H new ATOM 0 HB2 ASN A 24 -5.344 -11.137 -7.705 1.00 34.41 H new ATOM 0 HB3 ASN A 24 -6.709 -10.377 -6.911 1.00 34.41 H new ATOM 0 HD21 ASN A 24 -8.582 -9.822 -9.899 1.00 35.34 H new ATOM 0 HD22 ASN A 24 -8.407 -9.428 -8.186 1.00 35.34 H new ATOM 368 N ILE A 25 -6.495 -7.462 -6.106 1.00 50.43 N ATOM 369 CA ILE A 25 -7.501 -6.405 -5.805 1.00 64.11 C ATOM 370 C ILE A 25 -6.833 -5.021 -5.613 1.00 52.43 C ATOM 371 O ILE A 25 -7.495 -4.063 -5.220 1.00 71.24 O ATOM 372 CB ILE A 25 -8.415 -6.775 -4.556 1.00 32.52 C ATOM 373 CG1 ILE A 25 -7.691 -6.556 -3.183 1.00 44.20 C ATOM 374 CG2 ILE A 25 -8.930 -8.235 -4.676 1.00 42.42 C ATOM 375 CD1 ILE A 25 -8.560 -6.785 -1.947 1.00 50.33 C ATOM 0 H ILE A 25 -6.113 -7.923 -5.280 1.00 50.43 H new ATOM 0 HA ILE A 25 -8.156 -6.346 -6.675 1.00 64.11 H new ATOM 0 HB ILE A 25 -9.263 -6.091 -4.573 1.00 32.52 H new ATOM 0 HG12 ILE A 25 -6.832 -7.225 -3.133 1.00 44.20 H new ATOM 0 HG13 ILE A 25 -7.304 -5.537 -3.152 1.00 44.20 H new ATOM 0 HG21 ILE A 25 -9.554 -8.473 -3.814 1.00 42.42 H new ATOM 0 HG22 ILE A 25 -9.517 -8.340 -5.589 1.00 42.42 H new ATOM 0 HG23 ILE A 25 -8.082 -8.918 -4.710 1.00 42.42 H new ATOM 0 HD11 ILE A 25 -7.968 -6.609 -1.049 1.00 50.33 H new ATOM 0 HD12 ILE A 25 -9.406 -6.098 -1.965 1.00 50.33 H new ATOM 0 HD13 ILE A 25 -8.926 -7.812 -1.945 1.00 50.33 H new ATOM 387 N ILE A 26 -5.522 -4.927 -5.915 1.00 40.55 N ATOM 388 CA ILE A 26 -4.786 -3.645 -5.923 1.00 11.53 C ATOM 389 C ILE A 26 -5.176 -2.865 -7.202 1.00 71.22 C ATOM 390 O ILE A 26 -5.297 -3.460 -8.285 1.00 5.31 O ATOM 391 CB ILE A 26 -3.218 -3.868 -5.898 1.00 1.02 C ATOM 392 CG1 ILE A 26 -2.773 -4.813 -4.723 1.00 25.20 C ATOM 393 CG2 ILE A 26 -2.453 -2.512 -5.834 1.00 1.43 C ATOM 394 CD1 ILE A 26 -2.985 -4.283 -3.319 1.00 1.12 C ATOM 0 H ILE A 26 -4.946 -5.733 -6.159 1.00 40.55 H new ATOM 0 HA ILE A 26 -5.053 -3.084 -5.027 1.00 11.53 H new ATOM 0 HB ILE A 26 -2.957 -4.364 -6.833 1.00 1.02 H new ATOM 0 HG12 ILE A 26 -3.313 -5.755 -4.818 1.00 25.20 H new ATOM 0 HG13 ILE A 26 -1.714 -5.038 -4.847 1.00 25.20 H new ATOM 0 HG21 ILE A 26 -1.380 -2.700 -5.818 1.00 1.43 H new ATOM 0 HG22 ILE A 26 -2.703 -1.911 -6.709 1.00 1.43 H new ATOM 0 HG23 ILE A 26 -2.740 -1.974 -4.930 1.00 1.43 H new ATOM 0 HD11 ILE A 26 -2.641 -5.022 -2.595 1.00 1.12 H new ATOM 0 HD12 ILE A 26 -2.422 -3.359 -3.190 1.00 1.12 H new ATOM 0 HD13 ILE A 26 -4.045 -4.087 -3.160 1.00 1.12 H new ATOM 406 N ASP A 27 -5.415 -1.550 -7.067 1.00 62.34 N ATOM 407 CA ASP A 27 -5.737 -0.670 -8.210 1.00 52.41 C ATOM 408 C ASP A 27 -4.535 0.230 -8.534 1.00 34.22 C ATOM 409 O ASP A 27 -4.046 0.232 -9.673 1.00 53.22 O ATOM 410 CB ASP A 27 -6.999 0.169 -7.914 1.00 60.32 C ATOM 411 CG ASP A 27 -7.399 1.093 -9.066 1.00 42.22 C ATOM 412 OD1 ASP A 27 -7.289 2.332 -8.924 1.00 32.44 O ATOM 413 OD2 ASP A 27 -7.811 0.575 -10.132 1.00 1.25 O ATOM 0 H ASP A 27 -5.391 -1.066 -6.169 1.00 62.34 H new ATOM 0 HA ASP A 27 -5.949 -1.288 -9.083 1.00 52.41 H new ATOM 0 HB2 ASP A 27 -7.829 -0.502 -7.692 1.00 60.32 H new ATOM 0 HB3 ASP A 27 -6.826 0.769 -7.020 1.00 60.32 H new ATOM 418 N ARG A 28 -4.053 0.984 -7.530 1.00 24.30 N ATOM 419 CA ARG A 28 -2.870 1.850 -7.689 1.00 62.41 C ATOM 420 C ARG A 28 -2.079 1.942 -6.370 1.00 71.22 C ATOM 421 O ARG A 28 -2.616 1.694 -5.267 1.00 52.10 O ATOM 422 CB ARG A 28 -3.252 3.280 -8.199 1.00 51.52 C ATOM 423 CG ARG A 28 -3.801 4.245 -7.120 1.00 72.11 C ATOM 424 CD ARG A 28 -4.113 5.651 -7.663 1.00 53.24 C ATOM 425 NE ARG A 28 -4.442 6.606 -6.583 1.00 10.54 N ATOM 426 CZ ARG A 28 -5.158 7.738 -6.737 1.00 2.53 C ATOM 427 NH1 ARG A 28 -5.652 8.078 -7.924 1.00 54.34 N ATOM 428 NH2 ARG A 28 -5.349 8.544 -5.701 1.00 73.44 N ATOM 0 H ARG A 28 -4.465 1.011 -6.598 1.00 24.30 H new ATOM 0 HA ARG A 28 -2.236 1.391 -8.448 1.00 62.41 H new ATOM 0 HB2 ARG A 28 -2.370 3.733 -8.653 1.00 51.52 H new ATOM 0 HB3 ARG A 28 -3.999 3.179 -8.986 1.00 51.52 H new ATOM 0 HG2 ARG A 28 -4.708 3.820 -6.690 1.00 72.11 H new ATOM 0 HG3 ARG A 28 -3.073 4.328 -6.313 1.00 72.11 H new ATOM 0 HD2 ARG A 28 -3.255 6.021 -8.224 1.00 53.24 H new ATOM 0 HD3 ARG A 28 -4.948 5.592 -8.361 1.00 53.24 H new ATOM 0 HE ARG A 28 -4.100 6.391 -5.646 1.00 10.54 H new ATOM 0 HH11 ARG A 28 -5.491 7.479 -8.734 1.00 54.34 H new ATOM 0 HH12 ARG A 28 -6.192 8.938 -8.025 1.00 54.34 H new ATOM 0 HH21 ARG A 28 -4.955 8.307 -4.791 1.00 73.44 H new ATOM 0 HH22 ARG A 28 -5.890 9.401 -5.815 1.00 73.44 H new ATOM 442 N ILE A 29 -0.799 2.322 -6.520 1.00 40.03 N ATOM 443 CA ILE A 29 0.149 2.512 -5.418 1.00 40.33 C ATOM 444 C ILE A 29 0.475 4.012 -5.299 1.00 11.44 C ATOM 445 O ILE A 29 1.095 4.602 -6.189 1.00 22.43 O ATOM 446 CB ILE A 29 1.460 1.668 -5.664 1.00 13.41 C ATOM 447 CG1 ILE A 29 1.106 0.144 -5.697 1.00 31.52 C ATOM 448 CG2 ILE A 29 2.557 1.977 -4.612 1.00 62.21 C ATOM 449 CD1 ILE A 29 2.278 -0.782 -5.981 1.00 74.10 C ATOM 0 H ILE A 29 -0.388 2.509 -7.435 1.00 40.03 H new ATOM 0 HA ILE A 29 -0.295 2.164 -4.486 1.00 40.33 H new ATOM 0 HB ILE A 29 1.875 1.953 -6.631 1.00 13.41 H new ATOM 0 HG12 ILE A 29 0.668 -0.133 -4.738 1.00 31.52 H new ATOM 0 HG13 ILE A 29 0.341 -0.020 -6.456 1.00 31.52 H new ATOM 0 HG21 ILE A 29 3.441 1.374 -4.820 1.00 62.21 H new ATOM 0 HG22 ILE A 29 2.819 3.034 -4.660 1.00 62.21 H new ATOM 0 HG23 ILE A 29 2.183 1.741 -3.616 1.00 62.21 H new ATOM 0 HD11 ILE A 29 1.933 -1.816 -5.983 1.00 74.10 H new ATOM 0 HD12 ILE A 29 2.705 -0.540 -6.954 1.00 74.10 H new ATOM 0 HD13 ILE A 29 3.037 -0.655 -5.209 1.00 74.10 H new ATOM 461 N GLN A 30 -0.001 4.619 -4.211 1.00 31.21 N ATOM 462 CA GLN A 30 0.259 6.024 -3.860 1.00 52.33 C ATOM 463 C GLN A 30 1.362 6.053 -2.777 1.00 25.51 C ATOM 464 O GLN A 30 1.402 5.172 -1.916 1.00 54.24 O ATOM 465 CB GLN A 30 -1.067 6.656 -3.353 1.00 14.23 C ATOM 466 CG GLN A 30 -1.045 8.183 -3.137 1.00 3.22 C ATOM 467 CD GLN A 30 -2.379 8.708 -2.602 1.00 34.13 C ATOM 468 OE1 GLN A 30 -3.282 9.045 -3.373 1.00 31.04 O ATOM 469 NE2 GLN A 30 -2.521 8.778 -1.283 1.00 11.45 N ATOM 0 H GLN A 30 -0.592 4.140 -3.531 1.00 31.21 H new ATOM 0 HA GLN A 30 0.604 6.601 -4.718 1.00 52.33 H new ATOM 0 HB2 GLN A 30 -1.856 6.421 -4.068 1.00 14.23 H new ATOM 0 HB3 GLN A 30 -1.338 6.179 -2.411 1.00 14.23 H new ATOM 0 HG2 GLN A 30 -0.249 8.438 -2.438 1.00 3.22 H new ATOM 0 HG3 GLN A 30 -0.813 8.679 -4.080 1.00 3.22 H new ATOM 0 HE21 GLN A 30 -1.756 8.492 -0.672 1.00 11.45 H new ATOM 0 HE22 GLN A 30 -3.395 9.118 -0.881 1.00 11.45 H new ATOM 478 N VAL A 31 2.269 7.044 -2.834 1.00 4.25 N ATOM 479 CA VAL A 31 3.451 7.112 -1.929 1.00 42.54 C ATOM 480 C VAL A 31 3.334 8.310 -0.969 1.00 63.50 C ATOM 481 O VAL A 31 2.942 9.408 -1.380 1.00 21.25 O ATOM 482 CB VAL A 31 4.789 7.215 -2.760 1.00 33.43 C ATOM 483 CG1 VAL A 31 6.046 7.319 -1.848 1.00 32.15 C ATOM 484 CG2 VAL A 31 4.920 6.019 -3.743 1.00 5.34 C ATOM 0 H VAL A 31 2.213 7.817 -3.498 1.00 4.25 H new ATOM 0 HA VAL A 31 3.476 6.194 -1.342 1.00 42.54 H new ATOM 0 HB VAL A 31 4.736 8.138 -3.337 1.00 33.43 H new ATOM 0 HG11 VAL A 31 6.940 7.388 -2.467 1.00 32.15 H new ATOM 0 HG12 VAL A 31 5.969 8.208 -1.222 1.00 32.15 H new ATOM 0 HG13 VAL A 31 6.110 6.434 -1.215 1.00 32.15 H new ATOM 0 HG21 VAL A 31 5.849 6.110 -4.305 1.00 5.34 H new ATOM 0 HG22 VAL A 31 4.926 5.085 -3.181 1.00 5.34 H new ATOM 0 HG23 VAL A 31 4.076 6.021 -4.433 1.00 5.34 H new ATOM 494 N THR A 32 3.661 8.082 0.319 1.00 20.12 N ATOM 495 CA THR A 32 3.786 9.143 1.332 1.00 2.32 C ATOM 496 C THR A 32 5.268 9.222 1.786 1.00 14.25 C ATOM 497 O THR A 32 5.705 8.402 2.603 1.00 52.44 O ATOM 498 CB THR A 32 2.863 8.865 2.565 1.00 1.13 C ATOM 499 OG1 THR A 32 1.539 8.545 2.121 1.00 13.23 O ATOM 500 CG2 THR A 32 2.791 10.074 3.511 1.00 71.02 C ATOM 0 H THR A 32 3.847 7.148 0.686 1.00 20.12 H new ATOM 0 HA THR A 32 3.473 10.090 0.893 1.00 2.32 H new ATOM 0 HB THR A 32 3.295 8.026 3.111 1.00 1.13 H new ATOM 0 HG1 THR A 32 0.967 8.370 2.897 1.00 13.23 H new ATOM 0 HG21 THR A 32 2.140 9.839 4.353 1.00 71.02 H new ATOM 0 HG22 THR A 32 3.790 10.308 3.879 1.00 71.02 H new ATOM 0 HG23 THR A 32 2.392 10.934 2.973 1.00 71.02 H new ATOM 508 N PRO A 33 6.082 10.163 1.209 1.00 72.21 N ATOM 509 CA PRO A 33 7.511 10.324 1.591 1.00 3.01 C ATOM 510 C PRO A 33 7.690 10.992 2.989 1.00 30.44 C ATOM 511 O PRO A 33 6.717 11.505 3.564 1.00 41.43 O ATOM 512 CB PRO A 33 8.068 11.213 0.449 1.00 24.43 C ATOM 513 CG PRO A 33 6.892 12.034 -0.003 1.00 70.52 C ATOM 514 CD PRO A 33 5.688 11.125 0.132 1.00 54.34 C ATOM 0 HA PRO A 33 8.030 9.371 1.694 1.00 3.01 H new ATOM 0 HB2 PRO A 33 8.882 11.847 0.801 1.00 24.43 H new ATOM 0 HB3 PRO A 33 8.465 10.608 -0.366 1.00 24.43 H new ATOM 0 HG2 PRO A 33 6.779 12.928 0.610 1.00 70.52 H new ATOM 0 HG3 PRO A 33 7.019 12.367 -1.033 1.00 70.52 H new ATOM 0 HD2 PRO A 33 4.793 11.685 0.404 1.00 54.34 H new ATOM 0 HD3 PRO A 33 5.469 10.610 -0.803 1.00 54.34 H new ATOM 522 N PRO A 34 8.937 10.959 3.580 1.00 32.22 N ATOM 523 CA PRO A 34 9.235 11.664 4.854 1.00 51.31 C ATOM 524 C PRO A 34 9.054 13.192 4.731 1.00 10.31 C ATOM 525 O PRO A 34 9.291 13.765 3.660 1.00 12.40 O ATOM 526 CB PRO A 34 10.715 11.289 5.152 1.00 44.54 C ATOM 527 CG PRO A 34 10.975 10.059 4.340 1.00 25.33 C ATOM 528 CD PRO A 34 10.135 10.217 3.091 1.00 3.24 C ATOM 0 HA PRO A 34 8.555 11.370 5.654 1.00 51.31 H new ATOM 0 HB2 PRO A 34 11.391 12.097 4.872 1.00 44.54 H new ATOM 0 HB3 PRO A 34 10.868 11.100 6.215 1.00 44.54 H new ATOM 0 HG2 PRO A 34 12.033 9.968 4.093 1.00 25.33 H new ATOM 0 HG3 PRO A 34 10.697 9.160 4.889 1.00 25.33 H new ATOM 0 HD2 PRO A 34 10.665 10.772 2.317 1.00 3.24 H new ATOM 0 HD3 PRO A 34 9.864 9.252 2.663 1.00 3.24 H new ATOM 536 N GLY A 35 8.654 13.838 5.835 1.00 73.14 N ATOM 537 CA GLY A 35 8.352 15.281 5.836 1.00 32.31 C ATOM 538 C GLY A 35 6.856 15.570 5.816 1.00 74.22 C ATOM 539 O GLY A 35 6.428 16.684 6.137 1.00 34.11 O ATOM 0 H GLY A 35 8.531 13.386 6.741 1.00 73.14 H new ATOM 0 HA2 GLY A 35 8.794 15.740 6.720 1.00 32.31 H new ATOM 0 HA3 GLY A 35 8.819 15.746 4.968 1.00 32.31 H new ATOM 543 N ASN A 36 6.054 14.553 5.459 1.00 44.03 N ATOM 544 CA ASN A 36 4.576 14.656 5.363 1.00 25.44 C ATOM 545 C ASN A 36 3.908 14.401 6.739 1.00 44.10 C ATOM 546 O ASN A 36 2.716 14.077 6.809 1.00 61.15 O ATOM 547 CB ASN A 36 4.060 13.619 4.318 1.00 40.42 C ATOM 548 CG ASN A 36 4.559 13.838 2.886 1.00 51.30 C ATOM 549 OD1 ASN A 36 5.658 14.349 2.657 1.00 73.45 O ATOM 550 ND2 ASN A 36 3.762 13.444 1.904 1.00 41.15 N ATOM 0 H ASN A 36 6.410 13.626 5.226 1.00 44.03 H new ATOM 0 HA ASN A 36 4.313 15.665 5.046 1.00 25.44 H new ATOM 0 HB2 ASN A 36 4.357 12.621 4.641 1.00 40.42 H new ATOM 0 HB3 ASN A 36 2.970 13.641 4.314 1.00 40.42 H new ATOM 0 HD21 ASN A 36 4.053 13.561 0.933 1.00 41.15 H new ATOM 0 HD22 ASN A 36 2.858 13.024 2.119 1.00 41.15 H new ATOM 557 N GLY A 37 4.680 14.596 7.830 1.00 12.31 N ATOM 558 CA GLY A 37 4.297 14.126 9.166 1.00 40.00 C ATOM 559 C GLY A 37 4.758 12.703 9.423 1.00 42.13 C ATOM 560 O GLY A 37 4.621 12.186 10.532 1.00 13.01 O ATOM 0 H GLY A 37 5.577 15.080 7.804 1.00 12.31 H new ATOM 0 HA2 GLY A 37 4.725 14.787 9.919 1.00 40.00 H new ATOM 0 HA3 GLY A 37 3.214 14.181 9.273 1.00 40.00 H new ATOM 564 N CYS A 38 5.313 12.075 8.379 1.00 40.24 N ATOM 565 CA CYS A 38 5.752 10.685 8.394 1.00 64.25 C ATOM 566 C CYS A 38 7.275 10.629 8.624 1.00 2.05 C ATOM 567 O CYS A 38 8.034 11.165 7.807 1.00 34.23 O ATOM 568 CB CYS A 38 5.388 10.033 7.047 1.00 75.32 C ATOM 569 SG CYS A 38 3.674 10.331 6.523 1.00 1.34 S ATOM 0 H CYS A 38 5.470 12.535 7.482 1.00 40.24 H new ATOM 0 HA CYS A 38 5.258 10.143 9.201 1.00 64.25 H new ATOM 0 HB2 CYS A 38 6.063 10.409 6.278 1.00 75.32 H new ATOM 0 HB3 CYS A 38 5.554 8.958 7.118 1.00 75.32 H new ATOM 0 HG CYS A 38 3.132 9.209 6.153 1.00 1.34 H new ATOM 574 N PRO A 39 7.751 10.024 9.761 1.00 31.33 N ATOM 575 CA PRO A 39 9.198 9.730 9.964 1.00 22.00 C ATOM 576 C PRO A 39 9.702 8.649 8.979 1.00 34.43 C ATOM 577 O PRO A 39 10.907 8.522 8.735 1.00 44.33 O ATOM 578 CB PRO A 39 9.258 9.231 11.442 1.00 41.12 C ATOM 579 CG PRO A 39 7.960 9.672 12.064 1.00 31.11 C ATOM 580 CD PRO A 39 6.946 9.609 10.943 1.00 14.10 C ATOM 0 HA PRO A 39 9.836 10.594 9.781 1.00 22.00 H new ATOM 0 HB2 PRO A 39 9.367 8.147 11.487 1.00 41.12 H new ATOM 0 HB3 PRO A 39 10.111 9.660 11.967 1.00 41.12 H new ATOM 0 HG2 PRO A 39 7.676 9.019 12.890 1.00 31.11 H new ATOM 0 HG3 PRO A 39 8.039 10.681 12.468 1.00 31.11 H new ATOM 0 HD2 PRO A 39 6.535 8.607 10.823 1.00 14.10 H new ATOM 0 HD3 PRO A 39 6.105 10.280 11.118 1.00 14.10 H new ATOM 588 N LYS A 40 8.752 7.869 8.427 1.00 65.32 N ATOM 589 CA LYS A 40 9.017 6.753 7.507 1.00 64.05 C ATOM 590 C LYS A 40 8.217 6.938 6.209 1.00 31.04 C ATOM 591 O LYS A 40 7.098 7.458 6.238 1.00 42.03 O ATOM 592 CB LYS A 40 8.615 5.416 8.197 1.00 12.43 C ATOM 593 CG LYS A 40 9.346 5.098 9.538 1.00 43.03 C ATOM 594 CD LYS A 40 10.727 4.401 9.371 1.00 73.03 C ATOM 595 CE LYS A 40 11.831 5.265 8.734 1.00 44.11 C ATOM 596 NZ LYS A 40 13.092 4.500 8.555 1.00 12.15 N ATOM 0 H LYS A 40 7.758 8.003 8.614 1.00 65.32 H new ATOM 0 HA LYS A 40 10.078 6.730 7.260 1.00 64.05 H new ATOM 0 HB2 LYS A 40 7.542 5.435 8.386 1.00 12.43 H new ATOM 0 HB3 LYS A 40 8.802 4.599 7.500 1.00 12.43 H new ATOM 0 HG2 LYS A 40 9.487 6.028 10.090 1.00 43.03 H new ATOM 0 HG3 LYS A 40 8.703 4.461 10.145 1.00 43.03 H new ATOM 0 HD2 LYS A 40 11.069 4.070 10.352 1.00 73.03 H new ATOM 0 HD3 LYS A 40 10.592 3.507 8.762 1.00 73.03 H new ATOM 0 HE2 LYS A 40 11.490 5.637 7.768 1.00 44.11 H new ATOM 0 HE3 LYS A 40 12.020 6.136 9.362 1.00 44.11 H new ATOM 0 HZ1 LYS A 40 13.812 5.114 8.124 1.00 12.15 H new ATOM 0 HZ2 LYS A 40 13.430 4.167 9.480 1.00 12.15 H new ATOM 0 HZ3 LYS A 40 12.917 3.683 7.935 1.00 12.15 H new ATOM 610 N THR A 41 8.802 6.506 5.079 1.00 60.44 N ATOM 611 CA THR A 41 8.108 6.464 3.785 1.00 35.22 C ATOM 612 C THR A 41 7.089 5.313 3.819 1.00 25.41 C ATOM 613 O THR A 41 7.492 4.158 3.935 1.00 44.15 O ATOM 614 CB THR A 41 9.114 6.217 2.609 1.00 61.11 C ATOM 615 OG1 THR A 41 10.256 7.075 2.755 1.00 32.43 O ATOM 616 CG2 THR A 41 8.455 6.455 1.234 1.00 3.31 C ATOM 0 H THR A 41 9.767 6.177 5.039 1.00 60.44 H new ATOM 0 HA THR A 41 7.615 7.422 3.618 1.00 35.22 H new ATOM 0 HB THR A 41 9.428 5.174 2.654 1.00 61.11 H new ATOM 0 HG1 THR A 41 10.882 6.915 2.018 1.00 32.43 H new ATOM 0 HG21 THR A 41 9.184 6.274 0.445 1.00 3.31 H new ATOM 0 HG22 THR A 41 7.612 5.775 1.112 1.00 3.31 H new ATOM 0 HG23 THR A 41 8.103 7.485 1.173 1.00 3.31 H new ATOM 624 N GLU A 42 5.790 5.619 3.733 1.00 34.23 N ATOM 625 CA GLU A 42 4.723 4.602 3.829 1.00 62.40 C ATOM 626 C GLU A 42 3.875 4.577 2.550 1.00 62.15 C ATOM 627 O GLU A 42 3.577 5.625 1.964 1.00 41.24 O ATOM 628 CB GLU A 42 3.860 4.859 5.091 1.00 14.22 C ATOM 629 CG GLU A 42 2.738 3.822 5.304 1.00 72.15 C ATOM 630 CD GLU A 42 2.103 3.890 6.690 1.00 43.45 C ATOM 631 OE1 GLU A 42 2.373 3.002 7.535 1.00 23.14 O ATOM 632 OE2 GLU A 42 1.352 4.851 6.964 1.00 4.01 O ATOM 0 H GLU A 42 5.445 6.569 3.596 1.00 34.23 H new ATOM 0 HA GLU A 42 5.178 3.616 3.928 1.00 62.40 H new ATOM 0 HB2 GLU A 42 4.508 4.863 5.967 1.00 14.22 H new ATOM 0 HB3 GLU A 42 3.415 5.851 5.019 1.00 14.22 H new ATOM 0 HG2 GLU A 42 1.965 3.975 4.551 1.00 72.15 H new ATOM 0 HG3 GLU A 42 3.143 2.822 5.147 1.00 72.15 H new ATOM 639 N VAL A 43 3.504 3.357 2.124 1.00 24.32 N ATOM 640 CA VAL A 43 2.755 3.115 0.887 1.00 22.30 C ATOM 641 C VAL A 43 1.241 3.124 1.173 1.00 11.31 C ATOM 642 O VAL A 43 0.748 2.332 1.981 1.00 33.23 O ATOM 643 CB VAL A 43 3.180 1.741 0.246 1.00 4.01 C ATOM 644 CG1 VAL A 43 2.332 1.396 -1.007 1.00 52.53 C ATOM 645 CG2 VAL A 43 4.694 1.740 -0.094 1.00 41.33 C ATOM 0 H VAL A 43 3.721 2.503 2.638 1.00 24.32 H new ATOM 0 HA VAL A 43 2.984 3.912 0.180 1.00 22.30 H new ATOM 0 HB VAL A 43 2.989 0.964 0.987 1.00 4.01 H new ATOM 0 HG11 VAL A 43 2.660 0.440 -1.416 1.00 52.53 H new ATOM 0 HG12 VAL A 43 1.280 1.330 -0.728 1.00 52.53 H new ATOM 0 HG13 VAL A 43 2.459 2.175 -1.758 1.00 52.53 H new ATOM 0 HG21 VAL A 43 4.967 0.782 -0.536 1.00 41.33 H new ATOM 0 HG22 VAL A 43 4.908 2.540 -0.802 1.00 41.33 H new ATOM 0 HG23 VAL A 43 5.272 1.897 0.817 1.00 41.33 H new ATOM 655 N VAL A 44 0.523 4.040 0.508 1.00 15.43 N ATOM 656 CA VAL A 44 -0.942 4.107 0.535 1.00 24.14 C ATOM 657 C VAL A 44 -1.499 3.266 -0.628 1.00 71.23 C ATOM 658 O VAL A 44 -1.226 3.557 -1.796 1.00 25.30 O ATOM 659 CB VAL A 44 -1.448 5.597 0.401 1.00 75.42 C ATOM 660 CG1 VAL A 44 -2.997 5.699 0.442 1.00 34.13 C ATOM 661 CG2 VAL A 44 -0.804 6.499 1.478 1.00 51.40 C ATOM 0 H VAL A 44 0.950 4.763 -0.070 1.00 15.43 H new ATOM 0 HA VAL A 44 -1.294 3.716 1.490 1.00 24.14 H new ATOM 0 HB VAL A 44 -1.132 5.954 -0.579 1.00 75.42 H new ATOM 0 HG11 VAL A 44 -3.296 6.743 0.346 1.00 34.13 H new ATOM 0 HG12 VAL A 44 -3.421 5.123 -0.381 1.00 34.13 H new ATOM 0 HG13 VAL A 44 -3.363 5.302 1.389 1.00 34.13 H new ATOM 0 HG21 VAL A 44 -1.169 7.520 1.364 1.00 51.40 H new ATOM 0 HG22 VAL A 44 -1.068 6.128 2.468 1.00 51.40 H new ATOM 0 HG23 VAL A 44 0.280 6.486 1.363 1.00 51.40 H new ATOM 671 N ILE A 45 -2.268 2.218 -0.305 1.00 35.11 N ATOM 672 CA ILE A 45 -2.911 1.365 -1.306 1.00 24.32 C ATOM 673 C ILE A 45 -4.328 1.877 -1.585 1.00 33.34 C ATOM 674 O ILE A 45 -5.112 2.122 -0.658 1.00 33.21 O ATOM 675 CB ILE A 45 -2.998 -0.134 -0.841 1.00 40.31 C ATOM 676 CG1 ILE A 45 -1.578 -0.705 -0.553 1.00 22.44 C ATOM 677 CG2 ILE A 45 -3.759 -1.011 -1.879 1.00 25.44 C ATOM 678 CD1 ILE A 45 -1.563 -2.167 -0.145 1.00 51.44 C ATOM 0 H ILE A 45 -2.460 1.940 0.657 1.00 35.11 H new ATOM 0 HA ILE A 45 -2.300 1.407 -2.207 1.00 24.32 H new ATOM 0 HB ILE A 45 -3.569 -0.163 0.087 1.00 40.31 H new ATOM 0 HG12 ILE A 45 -0.962 -0.582 -1.444 1.00 22.44 H new ATOM 0 HG13 ILE A 45 -1.115 -0.115 0.238 1.00 22.44 H new ATOM 0 HG21 ILE A 45 -3.800 -2.041 -1.525 1.00 25.44 H new ATOM 0 HG22 ILE A 45 -4.772 -0.630 -2.004 1.00 25.44 H new ATOM 0 HG23 ILE A 45 -3.238 -0.977 -2.836 1.00 25.44 H new ATOM 0 HD11 ILE A 45 -0.536 -2.484 0.036 1.00 51.44 H new ATOM 0 HD12 ILE A 45 -2.149 -2.297 0.765 1.00 51.44 H new ATOM 0 HD13 ILE A 45 -1.993 -2.772 -0.943 1.00 51.44 H new ATOM 690 N TRP A 46 -4.619 2.062 -2.874 1.00 53.20 N ATOM 691 CA TRP A 46 -5.974 2.261 -3.385 1.00 1.20 C ATOM 692 C TRP A 46 -6.383 0.948 -4.049 1.00 1.41 C ATOM 693 O TRP A 46 -5.719 0.502 -4.990 1.00 62.40 O ATOM 694 CB TRP A 46 -5.982 3.429 -4.396 1.00 50.42 C ATOM 695 CG TRP A 46 -5.852 4.793 -3.761 1.00 33.51 C ATOM 696 CD1 TRP A 46 -4.720 5.361 -3.232 1.00 40.03 C ATOM 697 CD2 TRP A 46 -6.877 5.788 -3.670 1.00 21.14 C ATOM 698 NE1 TRP A 46 -5.004 6.619 -2.767 1.00 64.33 N ATOM 699 CE2 TRP A 46 -6.315 6.910 -3.036 1.00 12.35 C ATOM 700 CE3 TRP A 46 -8.222 5.828 -4.052 1.00 1.20 C ATOM 701 CZ2 TRP A 46 -7.052 8.060 -2.773 1.00 54.25 C ATOM 702 CZ3 TRP A 46 -8.952 6.972 -3.799 1.00 1.25 C ATOM 703 CH2 TRP A 46 -8.362 8.079 -3.170 1.00 24.42 C ATOM 0 H TRP A 46 -3.906 2.078 -3.604 1.00 53.20 H new ATOM 0 HA TRP A 46 -6.676 2.518 -2.591 1.00 1.20 H new ATOM 0 HB2 TRP A 46 -5.164 3.289 -5.103 1.00 50.42 H new ATOM 0 HB3 TRP A 46 -6.908 3.393 -4.969 1.00 50.42 H new ATOM 0 HD1 TRP A 46 -3.750 4.888 -3.189 1.00 40.03 H new ATOM 0 HE1 TRP A 46 -4.345 7.239 -2.296 1.00 64.33 H new ATOM 0 HE3 TRP A 46 -8.681 4.979 -4.536 1.00 1.20 H new ATOM 0 HZ2 TRP A 46 -6.607 8.908 -2.273 1.00 54.25 H new ATOM 0 HZ3 TRP A 46 -9.991 7.016 -4.089 1.00 1.25 H new ATOM 0 HH2 TRP A 46 -8.954 8.965 -2.995 1.00 24.42 H new ATOM 714 N THR A 47 -7.415 0.292 -3.507 1.00 64.00 N ATOM 715 CA THR A 47 -7.901 -0.999 -4.038 1.00 23.51 C ATOM 716 C THR A 47 -8.936 -0.788 -5.160 1.00 21.33 C ATOM 717 O THR A 47 -9.364 0.342 -5.427 1.00 60.25 O ATOM 718 CB THR A 47 -8.528 -1.864 -2.901 1.00 34.42 C ATOM 719 OG1 THR A 47 -9.539 -1.097 -2.248 1.00 55.13 O ATOM 720 CG2 THR A 47 -7.480 -2.308 -1.862 1.00 62.45 C ATOM 0 H THR A 47 -7.935 0.631 -2.698 1.00 64.00 H new ATOM 0 HA THR A 47 -7.042 -1.525 -4.453 1.00 23.51 H new ATOM 0 HB THR A 47 -8.946 -2.764 -3.352 1.00 34.42 H new ATOM 0 HG1 THR A 47 -10.403 -1.256 -2.683 1.00 55.13 H new ATOM 0 HG21 THR A 47 -7.964 -2.907 -1.091 1.00 62.45 H new ATOM 0 HG22 THR A 47 -6.710 -2.902 -2.353 1.00 62.45 H new ATOM 0 HG23 THR A 47 -7.024 -1.429 -1.406 1.00 62.45 H new ATOM 728 N LYS A 48 -9.318 -1.901 -5.823 1.00 52.22 N ATOM 729 CA LYS A 48 -10.393 -1.928 -6.839 1.00 32.43 C ATOM 730 C LYS A 48 -11.764 -1.608 -6.204 1.00 55.03 C ATOM 731 O LYS A 48 -12.691 -1.180 -6.894 1.00 25.44 O ATOM 732 CB LYS A 48 -10.425 -3.318 -7.546 1.00 22.13 C ATOM 733 CG LYS A 48 -9.326 -3.531 -8.618 1.00 41.05 C ATOM 734 CD LYS A 48 -9.525 -2.606 -9.848 1.00 33.15 C ATOM 735 CE LYS A 48 -8.536 -2.893 -10.992 1.00 45.45 C ATOM 736 NZ LYS A 48 -7.119 -2.653 -10.598 1.00 54.41 N ATOM 0 H LYS A 48 -8.886 -2.812 -5.667 1.00 52.22 H new ATOM 0 HA LYS A 48 -10.183 -1.160 -7.583 1.00 32.43 H new ATOM 0 HB2 LYS A 48 -10.329 -4.096 -6.789 1.00 22.13 H new ATOM 0 HB3 LYS A 48 -11.400 -3.448 -8.016 1.00 22.13 H new ATOM 0 HG2 LYS A 48 -8.348 -3.341 -8.177 1.00 41.05 H new ATOM 0 HG3 LYS A 48 -9.333 -4.572 -8.942 1.00 41.05 H new ATOM 0 HD2 LYS A 48 -10.543 -2.721 -10.220 1.00 33.15 H new ATOM 0 HD3 LYS A 48 -9.416 -1.568 -9.535 1.00 33.15 H new ATOM 0 HE2 LYS A 48 -8.649 -3.928 -11.314 1.00 45.45 H new ATOM 0 HE3 LYS A 48 -8.783 -2.264 -11.847 1.00 45.45 H new ATOM 0 HZ1 LYS A 48 -6.487 -3.163 -11.247 1.00 54.41 H new ATOM 0 HZ2 LYS A 48 -6.914 -1.635 -10.644 1.00 54.41 H new ATOM 0 HZ3 LYS A 48 -6.966 -2.993 -9.627 1.00 54.41 H new ATOM 750 N MET A 49 -11.864 -1.821 -4.882 1.00 22.55 N ATOM 751 CA MET A 49 -13.064 -1.500 -4.081 1.00 35.34 C ATOM 752 C MET A 49 -13.073 -0.012 -3.656 1.00 4.51 C ATOM 753 O MET A 49 -14.013 0.439 -2.990 1.00 71.12 O ATOM 754 CB MET A 49 -13.114 -2.424 -2.831 1.00 3.04 C ATOM 755 CG MET A 49 -13.189 -3.922 -3.157 1.00 64.31 C ATOM 756 SD MET A 49 -11.697 -4.552 -3.967 1.00 52.44 S ATOM 757 CE MET A 49 -12.218 -6.200 -4.455 1.00 42.30 C ATOM 0 H MET A 49 -11.107 -2.225 -4.330 1.00 22.55 H new ATOM 0 HA MET A 49 -13.949 -1.672 -4.694 1.00 35.34 H new ATOM 0 HB2 MET A 49 -12.229 -2.240 -2.222 1.00 3.04 H new ATOM 0 HB3 MET A 49 -13.979 -2.152 -2.226 1.00 3.04 H new ATOM 0 HG2 MET A 49 -13.357 -4.480 -2.236 1.00 64.31 H new ATOM 0 HG3 MET A 49 -14.049 -4.104 -3.802 1.00 64.31 H new ATOM 0 HE1 MET A 49 -11.478 -6.631 -5.130 1.00 42.30 H new ATOM 0 HE2 MET A 49 -12.312 -6.829 -3.570 1.00 42.30 H new ATOM 0 HE3 MET A 49 -13.181 -6.142 -4.962 1.00 42.30 H new ATOM 767 N LYS A 50 -12.009 0.728 -4.056 1.00 31.43 N ATOM 768 CA LYS A 50 -11.792 2.155 -3.730 1.00 55.13 C ATOM 769 C LYS A 50 -11.518 2.360 -2.222 1.00 61.03 C ATOM 770 O LYS A 50 -11.632 3.483 -1.716 1.00 52.31 O ATOM 771 CB LYS A 50 -12.947 3.092 -4.241 1.00 62.50 C ATOM 772 CG LYS A 50 -12.977 3.357 -5.770 1.00 74.31 C ATOM 773 CD LYS A 50 -13.355 2.121 -6.615 1.00 34.40 C ATOM 774 CE LYS A 50 -13.401 2.415 -8.127 1.00 73.42 C ATOM 775 NZ LYS A 50 -14.399 3.465 -8.480 1.00 40.52 N ATOM 0 H LYS A 50 -11.261 0.337 -4.628 1.00 31.43 H new ATOM 0 HA LYS A 50 -10.898 2.455 -4.276 1.00 55.13 H new ATOM 0 HB2 LYS A 50 -13.901 2.653 -3.949 1.00 62.50 H new ATOM 0 HB3 LYS A 50 -12.866 4.050 -3.727 1.00 62.50 H new ATOM 0 HG2 LYS A 50 -13.689 4.156 -5.976 1.00 74.31 H new ATOM 0 HG3 LYS A 50 -11.997 3.714 -6.086 1.00 74.31 H new ATOM 0 HD2 LYS A 50 -12.634 1.325 -6.427 1.00 34.40 H new ATOM 0 HD3 LYS A 50 -14.329 1.752 -6.293 1.00 34.40 H new ATOM 0 HE2 LYS A 50 -12.413 2.732 -8.461 1.00 73.42 H new ATOM 0 HE3 LYS A 50 -13.640 1.497 -8.664 1.00 73.42 H new ATOM 0 HZ1 LYS A 50 -14.474 3.539 -9.515 1.00 40.52 H new ATOM 0 HZ2 LYS A 50 -15.326 3.210 -8.083 1.00 40.52 H new ATOM 0 HZ3 LYS A 50 -14.094 4.379 -8.088 1.00 40.52 H new ATOM 789 N LYS A 51 -11.117 1.268 -1.529 1.00 64.40 N ATOM 790 CA LYS A 51 -10.665 1.328 -0.126 1.00 12.55 C ATOM 791 C LYS A 51 -9.277 2.000 -0.081 1.00 74.30 C ATOM 792 O LYS A 51 -8.347 1.564 -0.790 1.00 24.41 O ATOM 793 CB LYS A 51 -10.588 -0.100 0.500 1.00 50.43 C ATOM 794 CG LYS A 51 -10.008 -0.160 1.940 1.00 15.54 C ATOM 795 CD LYS A 51 -9.618 -1.596 2.378 1.00 15.45 C ATOM 796 CE LYS A 51 -10.816 -2.565 2.465 1.00 55.12 C ATOM 797 NZ LYS A 51 -11.804 -2.158 3.503 1.00 14.14 N ATOM 0 H LYS A 51 -11.099 0.329 -1.927 1.00 64.40 H new ATOM 0 HA LYS A 51 -11.382 1.908 0.455 1.00 12.55 H new ATOM 0 HB2 LYS A 51 -11.590 -0.529 0.511 1.00 50.43 H new ATOM 0 HB3 LYS A 51 -9.978 -0.731 -0.147 1.00 50.43 H new ATOM 0 HG2 LYS A 51 -9.130 0.483 1.999 1.00 15.54 H new ATOM 0 HG3 LYS A 51 -10.743 0.240 2.639 1.00 15.54 H new ATOM 0 HD2 LYS A 51 -8.889 -1.996 1.673 1.00 15.45 H new ATOM 0 HD3 LYS A 51 -9.128 -1.549 3.351 1.00 15.45 H new ATOM 0 HE2 LYS A 51 -11.311 -2.613 1.495 1.00 55.12 H new ATOM 0 HE3 LYS A 51 -10.452 -3.568 2.687 1.00 55.12 H new ATOM 0 HZ1 LYS A 51 -12.563 -2.867 3.557 1.00 14.14 H new ATOM 0 HZ2 LYS A 51 -11.329 -2.088 4.426 1.00 14.14 H new ATOM 0 HZ3 LYS A 51 -12.211 -1.234 3.252 1.00 14.14 H new ATOM 811 N VAL A 52 -9.175 3.067 0.727 1.00 42.21 N ATOM 812 CA VAL A 52 -7.947 3.859 0.901 1.00 71.21 C ATOM 813 C VAL A 52 -7.309 3.472 2.244 1.00 32.33 C ATOM 814 O VAL A 52 -7.891 3.725 3.301 1.00 32.01 O ATOM 815 CB VAL A 52 -8.245 5.405 0.886 1.00 24.44 C ATOM 816 CG1 VAL A 52 -6.932 6.234 0.890 1.00 51.22 C ATOM 817 CG2 VAL A 52 -9.142 5.790 -0.313 1.00 62.25 C ATOM 0 H VAL A 52 -9.956 3.409 1.287 1.00 42.21 H new ATOM 0 HA VAL A 52 -7.272 3.646 0.072 1.00 71.21 H new ATOM 0 HB VAL A 52 -8.789 5.643 1.800 1.00 24.44 H new ATOM 0 HG11 VAL A 52 -7.173 7.297 0.879 1.00 51.22 H new ATOM 0 HG12 VAL A 52 -6.357 6.001 1.786 1.00 51.22 H new ATOM 0 HG13 VAL A 52 -6.343 5.987 0.007 1.00 51.22 H new ATOM 0 HG21 VAL A 52 -9.330 6.863 -0.297 1.00 62.25 H new ATOM 0 HG22 VAL A 52 -8.640 5.524 -1.243 1.00 62.25 H new ATOM 0 HG23 VAL A 52 -10.089 5.254 -0.246 1.00 62.25 H new ATOM 827 N ILE A 53 -6.135 2.845 2.192 1.00 62.10 N ATOM 828 CA ILE A 53 -5.407 2.351 3.387 1.00 31.24 C ATOM 829 C ILE A 53 -3.923 2.677 3.247 1.00 23.22 C ATOM 830 O ILE A 53 -3.430 2.815 2.137 1.00 2.13 O ATOM 831 CB ILE A 53 -5.584 0.788 3.587 1.00 63.04 C ATOM 832 CG1 ILE A 53 -5.482 0.051 2.208 1.00 35.40 C ATOM 833 CG2 ILE A 53 -6.905 0.464 4.327 1.00 53.35 C ATOM 834 CD1 ILE A 53 -5.494 -1.461 2.281 1.00 62.42 C ATOM 0 H ILE A 53 -5.647 2.658 1.316 1.00 62.10 H new ATOM 0 HA ILE A 53 -5.827 2.849 4.261 1.00 31.24 H new ATOM 0 HB ILE A 53 -4.775 0.422 4.219 1.00 63.04 H new ATOM 0 HG12 ILE A 53 -6.311 0.375 1.579 1.00 35.40 H new ATOM 0 HG13 ILE A 53 -4.564 0.367 1.712 1.00 35.40 H new ATOM 0 HG21 ILE A 53 -6.998 -0.615 4.449 1.00 53.35 H new ATOM 0 HG22 ILE A 53 -6.900 0.941 5.307 1.00 53.35 H new ATOM 0 HG23 ILE A 53 -7.748 0.838 3.746 1.00 53.35 H new ATOM 0 HD11 ILE A 53 -5.419 -1.874 1.275 1.00 62.42 H new ATOM 0 HD12 ILE A 53 -4.649 -1.803 2.878 1.00 62.42 H new ATOM 0 HD13 ILE A 53 -6.423 -1.796 2.743 1.00 62.42 H new ATOM 846 N CYS A 54 -3.215 2.798 4.373 1.00 40.14 N ATOM 847 CA CYS A 54 -1.754 2.966 4.391 1.00 22.44 C ATOM 848 C CYS A 54 -1.136 1.754 5.102 1.00 12.32 C ATOM 849 O CYS A 54 -1.434 1.501 6.277 1.00 31.11 O ATOM 850 CB CYS A 54 -1.374 4.276 5.100 1.00 62.31 C ATOM 851 SG CYS A 54 -2.314 5.717 4.514 1.00 72.22 S ATOM 0 H CYS A 54 -3.637 2.783 5.302 1.00 40.14 H new ATOM 0 HA CYS A 54 -1.370 3.024 3.372 1.00 22.44 H new ATOM 0 HB2 CYS A 54 -1.534 4.159 6.172 1.00 62.31 H new ATOM 0 HB3 CYS A 54 -0.310 4.463 4.955 1.00 62.31 H new ATOM 856 N VAL A 55 -0.312 0.987 4.376 1.00 75.51 N ATOM 857 CA VAL A 55 0.324 -0.242 4.883 1.00 73.32 C ATOM 858 C VAL A 55 1.842 -0.030 4.984 1.00 64.12 C ATOM 859 O VAL A 55 2.391 0.867 4.326 1.00 43.33 O ATOM 860 CB VAL A 55 0.001 -1.479 3.957 1.00 13.33 C ATOM 861 CG1 VAL A 55 -1.524 -1.629 3.744 1.00 73.42 C ATOM 862 CG2 VAL A 55 0.746 -1.406 2.600 1.00 1.21 C ATOM 0 H VAL A 55 -0.064 1.202 3.410 1.00 75.51 H new ATOM 0 HA VAL A 55 -0.079 -0.457 5.873 1.00 73.32 H new ATOM 0 HB VAL A 55 0.365 -2.367 4.474 1.00 13.33 H new ATOM 0 HG11 VAL A 55 -1.719 -2.488 3.103 1.00 73.42 H new ATOM 0 HG12 VAL A 55 -2.013 -1.776 4.707 1.00 73.42 H new ATOM 0 HG13 VAL A 55 -1.916 -0.728 3.272 1.00 73.42 H new ATOM 0 HG21 VAL A 55 0.492 -2.278 1.998 1.00 1.21 H new ATOM 0 HG22 VAL A 55 0.449 -0.501 2.070 1.00 1.21 H new ATOM 0 HG23 VAL A 55 1.822 -1.387 2.776 1.00 1.21 H new ATOM 872 N ASN A 56 2.512 -0.871 5.790 1.00 24.11 N ATOM 873 CA ASN A 56 3.970 -0.795 5.998 1.00 53.11 C ATOM 874 C ASN A 56 4.718 -1.059 4.664 1.00 13.12 C ATOM 875 O ASN A 56 4.390 -2.026 3.962 1.00 5.15 O ATOM 876 CB ASN A 56 4.428 -1.813 7.093 1.00 53.51 C ATOM 877 CG ASN A 56 3.946 -1.495 8.520 1.00 64.25 C ATOM 878 OD1 ASN A 56 4.642 -1.797 9.491 1.00 1.35 O ATOM 879 ND2 ASN A 56 2.755 -0.935 8.685 1.00 1.40 N ATOM 0 H ASN A 56 2.061 -1.621 6.315 1.00 24.11 H new ATOM 0 HA ASN A 56 4.216 0.209 6.344 1.00 53.11 H new ATOM 0 HB2 ASN A 56 4.070 -2.805 6.818 1.00 53.51 H new ATOM 0 HB3 ASN A 56 5.517 -1.856 7.095 1.00 53.51 H new ATOM 0 HD21 ASN A 56 2.405 -0.749 9.625 1.00 1.40 H new ATOM 0 HD22 ASN A 56 2.190 -0.690 7.872 1.00 1.40 H new ATOM 886 N PRO A 57 5.746 -0.216 4.311 1.00 42.43 N ATOM 887 CA PRO A 57 6.454 -0.309 3.003 1.00 10.13 C ATOM 888 C PRO A 57 7.221 -1.633 2.844 1.00 21.40 C ATOM 889 O PRO A 57 7.338 -2.174 1.743 1.00 74.24 O ATOM 890 CB PRO A 57 7.429 0.896 3.042 1.00 35.35 C ATOM 891 CG PRO A 57 7.654 1.136 4.511 1.00 31.15 C ATOM 892 CD PRO A 57 6.305 0.887 5.152 1.00 71.33 C ATOM 0 HA PRO A 57 5.765 -0.287 2.159 1.00 10.13 H new ATOM 0 HB2 PRO A 57 8.363 0.671 2.527 1.00 35.35 H new ATOM 0 HB3 PRO A 57 7.000 1.772 2.556 1.00 35.35 H new ATOM 0 HG2 PRO A 57 8.413 0.463 4.911 1.00 31.15 H new ATOM 0 HG3 PRO A 57 8.000 2.153 4.698 1.00 31.15 H new ATOM 0 HD2 PRO A 57 6.400 0.592 6.197 1.00 71.33 H new ATOM 0 HD3 PRO A 57 5.674 1.775 5.128 1.00 71.33 H new ATOM 900 N ARG A 58 7.729 -2.148 3.975 1.00 62.54 N ATOM 901 CA ARG A 58 8.544 -3.367 4.016 1.00 13.21 C ATOM 902 C ARG A 58 7.716 -4.584 4.470 1.00 1.51 C ATOM 903 O ARG A 58 8.279 -5.568 4.982 1.00 5.43 O ATOM 904 CB ARG A 58 9.781 -3.137 4.929 1.00 73.22 C ATOM 905 CG ARG A 58 10.817 -2.140 4.347 1.00 73.13 C ATOM 906 CD ARG A 58 12.108 -2.079 5.185 1.00 23.53 C ATOM 907 NE ARG A 58 12.803 -3.385 5.243 1.00 72.32 N ATOM 908 CZ ARG A 58 13.696 -3.746 6.184 1.00 10.11 C ATOM 909 NH1 ARG A 58 14.022 -2.920 7.172 1.00 60.23 N ATOM 910 NH2 ARG A 58 14.267 -4.934 6.122 1.00 13.44 N ATOM 0 H ARG A 58 7.583 -1.725 4.892 1.00 62.54 H new ATOM 0 HA ARG A 58 8.895 -3.590 3.008 1.00 13.21 H new ATOM 0 HB2 ARG A 58 9.442 -2.769 5.897 1.00 73.22 H new ATOM 0 HB3 ARG A 58 10.272 -4.094 5.106 1.00 73.22 H new ATOM 0 HG2 ARG A 58 11.063 -2.431 3.326 1.00 73.13 H new ATOM 0 HG3 ARG A 58 10.372 -1.146 4.297 1.00 73.13 H new ATOM 0 HD2 ARG A 58 12.779 -1.332 4.761 1.00 23.53 H new ATOM 0 HD3 ARG A 58 11.867 -1.753 6.197 1.00 23.53 H new ATOM 0 HE ARG A 58 12.589 -4.064 4.513 1.00 72.32 H new ATOM 0 HH11 ARG A 58 13.594 -1.996 7.226 1.00 60.23 H new ATOM 0 HH12 ARG A 58 14.700 -3.210 7.876 1.00 60.23 H new ATOM 0 HH21 ARG A 58 14.031 -5.574 5.364 1.00 13.44 H new ATOM 0 HH22 ARG A 58 14.944 -5.212 6.832 1.00 13.44 H new ATOM 924 N ALA A 59 6.383 -4.524 4.251 1.00 42.54 N ATOM 925 CA ALA A 59 5.501 -5.686 4.449 1.00 32.33 C ATOM 926 C ALA A 59 5.871 -6.789 3.427 1.00 41.11 C ATOM 927 O ALA A 59 6.022 -6.514 2.230 1.00 64.11 O ATOM 928 CB ALA A 59 4.020 -5.283 4.343 1.00 14.21 C ATOM 0 H ALA A 59 5.899 -3.682 3.938 1.00 42.54 H new ATOM 0 HA ALA A 59 5.646 -6.081 5.455 1.00 32.33 H new ATOM 0 HB1 ALA A 59 3.392 -6.161 4.493 1.00 14.21 H new ATOM 0 HB2 ALA A 59 3.790 -4.538 5.105 1.00 14.21 H new ATOM 0 HB3 ALA A 59 3.827 -4.864 3.356 1.00 14.21 H new ATOM 934 N LYS A 60 6.018 -8.023 3.936 1.00 74.11 N ATOM 935 CA LYS A 60 6.584 -9.178 3.204 1.00 13.34 C ATOM 936 C LYS A 60 5.813 -9.502 1.897 1.00 74.31 C ATOM 937 O LYS A 60 6.409 -9.928 0.898 1.00 72.42 O ATOM 938 CB LYS A 60 6.615 -10.392 4.170 1.00 3.24 C ATOM 939 CG LYS A 60 7.207 -11.693 3.587 1.00 24.31 C ATOM 940 CD LYS A 60 7.217 -12.844 4.624 1.00 31.42 C ATOM 941 CE LYS A 60 7.544 -14.212 3.999 1.00 60.32 C ATOM 942 NZ LYS A 60 6.530 -14.620 2.988 1.00 53.31 N ATOM 0 H LYS A 60 5.741 -8.255 4.890 1.00 74.11 H new ATOM 0 HA LYS A 60 7.595 -8.930 2.881 1.00 13.34 H new ATOM 0 HB2 LYS A 60 7.191 -10.116 5.053 1.00 3.24 H new ATOM 0 HB3 LYS A 60 5.597 -10.594 4.503 1.00 3.24 H new ATOM 0 HG2 LYS A 60 6.627 -11.996 2.715 1.00 24.31 H new ATOM 0 HG3 LYS A 60 8.224 -11.506 3.244 1.00 24.31 H new ATOM 0 HD2 LYS A 60 7.949 -12.621 5.400 1.00 31.42 H new ATOM 0 HD3 LYS A 60 6.243 -12.896 5.110 1.00 31.42 H new ATOM 0 HE2 LYS A 60 8.527 -14.171 3.530 1.00 60.32 H new ATOM 0 HE3 LYS A 60 7.597 -14.966 4.784 1.00 60.32 H new ATOM 0 HZ1 LYS A 60 6.625 -15.637 2.792 1.00 53.31 H new ATOM 0 HZ2 LYS A 60 5.576 -14.426 3.355 1.00 53.31 H new ATOM 0 HZ3 LYS A 60 6.679 -14.082 2.110 1.00 53.31 H new ATOM 956 N TRP A 61 4.495 -9.287 1.914 1.00 60.14 N ATOM 957 CA TRP A 61 3.620 -9.500 0.740 1.00 71.33 C ATOM 958 C TRP A 61 3.721 -8.327 -0.269 1.00 14.23 C ATOM 959 O TRP A 61 3.651 -8.538 -1.488 1.00 41.41 O ATOM 960 CB TRP A 61 2.154 -9.734 1.199 1.00 44.02 C ATOM 961 CG TRP A 61 1.587 -8.645 2.094 1.00 21.24 C ATOM 962 CD1 TRP A 61 1.675 -8.575 3.459 1.00 14.41 C ATOM 963 CD2 TRP A 61 0.837 -7.484 1.689 1.00 31.34 C ATOM 964 NE1 TRP A 61 1.044 -7.453 3.920 1.00 5.22 N ATOM 965 CE2 TRP A 61 0.525 -6.765 2.859 1.00 64.24 C ATOM 966 CE3 TRP A 61 0.410 -6.986 0.457 1.00 12.02 C ATOM 967 CZ2 TRP A 61 -0.193 -5.580 2.834 1.00 21.41 C ATOM 968 CZ3 TRP A 61 -0.301 -5.805 0.431 1.00 21.11 C ATOM 969 CH2 TRP A 61 -0.595 -5.114 1.615 1.00 14.10 C ATOM 0 H TRP A 61 3.996 -8.959 2.741 1.00 60.14 H new ATOM 0 HA TRP A 61 3.962 -10.394 0.218 1.00 71.33 H new ATOM 0 HB2 TRP A 61 1.521 -9.825 0.316 1.00 44.02 H new ATOM 0 HB3 TRP A 61 2.101 -10.685 1.729 1.00 44.02 H new ATOM 0 HD1 TRP A 61 2.172 -9.303 4.083 1.00 14.41 H new ATOM 0 HE1 TRP A 61 0.972 -7.174 4.899 1.00 5.22 H new ATOM 0 HE3 TRP A 61 0.632 -7.515 -0.458 1.00 12.02 H new ATOM 0 HZ2 TRP A 61 -0.426 -5.046 3.743 1.00 21.41 H new ATOM 0 HZ3 TRP A 61 -0.636 -5.406 -0.515 1.00 21.11 H new ATOM 0 HH2 TRP A 61 -1.153 -4.191 1.562 1.00 14.10 H new ATOM 980 N LEU A 62 3.910 -7.098 0.256 1.00 30.44 N ATOM 981 CA LEU A 62 3.967 -5.859 -0.554 1.00 62.43 C ATOM 982 C LEU A 62 5.262 -5.792 -1.394 1.00 22.31 C ATOM 983 O LEU A 62 5.326 -5.060 -2.380 1.00 24.52 O ATOM 984 CB LEU A 62 3.860 -4.614 0.359 1.00 35.31 C ATOM 985 CG LEU A 62 3.698 -3.234 -0.376 1.00 2.35 C ATOM 986 CD1 LEU A 62 2.269 -3.053 -0.930 1.00 20.12 C ATOM 987 CD2 LEU A 62 4.096 -2.057 0.526 1.00 72.40 C ATOM 0 H LEU A 62 4.028 -6.935 1.256 1.00 30.44 H new ATOM 0 HA LEU A 62 3.121 -5.872 -1.241 1.00 62.43 H new ATOM 0 HB2 LEU A 62 3.009 -4.750 1.027 1.00 35.31 H new ATOM 0 HB3 LEU A 62 4.752 -4.568 0.984 1.00 35.31 H new ATOM 0 HG LEU A 62 4.384 -3.241 -1.223 1.00 2.35 H new ATOM 0 HD11 LEU A 62 2.193 -2.088 -1.432 1.00 20.12 H new ATOM 0 HD12 LEU A 62 2.051 -3.850 -1.641 1.00 20.12 H new ATOM 0 HD13 LEU A 62 1.553 -3.093 -0.109 1.00 20.12 H new ATOM 0 HD21 LEU A 62 3.970 -1.122 -0.019 1.00 72.40 H new ATOM 0 HD22 LEU A 62 3.463 -2.048 1.413 1.00 72.40 H new ATOM 0 HD23 LEU A 62 5.139 -2.164 0.825 1.00 72.40 H new ATOM 999 N GLN A 63 6.288 -6.563 -0.978 1.00 14.21 N ATOM 1000 CA GLN A 63 7.590 -6.659 -1.685 1.00 4.11 C ATOM 1001 C GLN A 63 7.403 -6.989 -3.190 1.00 43.33 C ATOM 1002 O GLN A 63 8.123 -6.457 -4.048 1.00 73.30 O ATOM 1003 CB GLN A 63 8.486 -7.743 -1.015 1.00 32.34 C ATOM 1004 CG GLN A 63 8.897 -7.441 0.447 1.00 71.53 C ATOM 1005 CD GLN A 63 9.672 -8.580 1.129 1.00 2.33 C ATOM 1006 OE1 GLN A 63 10.536 -8.335 1.970 1.00 62.43 O ATOM 1007 NE2 GLN A 63 9.337 -9.832 0.819 1.00 55.22 N ATOM 0 H GLN A 63 6.240 -7.141 -0.139 1.00 14.21 H new ATOM 0 HA GLN A 63 8.077 -5.686 -1.612 1.00 4.11 H new ATOM 0 HB2 GLN A 63 7.956 -8.695 -1.038 1.00 32.34 H new ATOM 0 HB3 GLN A 63 9.389 -7.866 -1.612 1.00 32.34 H new ATOM 0 HG2 GLN A 63 9.509 -6.539 0.462 1.00 71.53 H new ATOM 0 HG3 GLN A 63 8.000 -7.227 1.028 1.00 71.53 H new ATOM 0 HE21 GLN A 63 8.617 -10.009 0.118 1.00 55.22 H new ATOM 0 HE22 GLN A 63 9.800 -10.614 1.283 1.00 55.22 H new ATOM 1016 N ARG A 64 6.407 -7.854 -3.486 1.00 42.43 N ATOM 1017 CA ARG A 64 6.088 -8.286 -4.865 1.00 72.13 C ATOM 1018 C ARG A 64 5.417 -7.153 -5.666 1.00 21.41 C ATOM 1019 O ARG A 64 5.565 -7.078 -6.889 1.00 12.45 O ATOM 1020 CB ARG A 64 5.180 -9.548 -4.855 1.00 32.42 C ATOM 1021 CG ARG A 64 5.840 -10.798 -4.222 1.00 51.00 C ATOM 1022 CD ARG A 64 5.003 -12.077 -4.421 1.00 72.02 C ATOM 1023 NE ARG A 64 5.647 -13.258 -3.803 1.00 73.41 N ATOM 1024 CZ ARG A 64 5.870 -14.446 -4.407 1.00 70.23 C ATOM 1025 NH1 ARG A 64 5.514 -14.659 -5.669 1.00 41.21 N ATOM 1026 NH2 ARG A 64 6.458 -15.420 -3.730 1.00 61.20 N ATOM 0 H ARG A 64 5.803 -8.271 -2.778 1.00 42.43 H new ATOM 0 HA ARG A 64 7.029 -8.538 -5.355 1.00 72.13 H new ATOM 0 HB2 ARG A 64 4.264 -9.319 -4.310 1.00 32.42 H new ATOM 0 HB3 ARG A 64 4.891 -9.783 -5.880 1.00 32.42 H new ATOM 0 HG2 ARG A 64 6.828 -10.943 -4.659 1.00 51.00 H new ATOM 0 HG3 ARG A 64 5.986 -10.626 -3.156 1.00 51.00 H new ATOM 0 HD2 ARG A 64 4.013 -11.935 -3.987 1.00 72.02 H new ATOM 0 HD3 ARG A 64 4.861 -12.256 -5.487 1.00 72.02 H new ATOM 0 HE ARG A 64 5.950 -13.167 -2.833 1.00 73.41 H new ATOM 0 HH11 ARG A 64 5.062 -13.917 -6.204 1.00 41.21 H new ATOM 0 HH12 ARG A 64 5.693 -15.564 -6.103 1.00 41.21 H new ATOM 0 HH21 ARG A 64 6.739 -15.270 -2.761 1.00 61.20 H new ATOM 0 HH22 ARG A 64 6.630 -16.320 -4.178 1.00 61.20 H new ATOM 1040 N LEU A 65 4.689 -6.279 -4.953 1.00 14.34 N ATOM 1041 CA LEU A 65 4.006 -5.106 -5.539 1.00 12.30 C ATOM 1042 C LEU A 65 5.048 -4.023 -5.901 1.00 30.14 C ATOM 1043 O LEU A 65 4.937 -3.357 -6.939 1.00 63.12 O ATOM 1044 CB LEU A 65 2.936 -4.547 -4.543 1.00 12.31 C ATOM 1045 CG LEU A 65 1.529 -5.249 -4.492 1.00 15.42 C ATOM 1046 CD1 LEU A 65 0.780 -5.137 -5.838 1.00 53.30 C ATOM 1047 CD2 LEU A 65 1.611 -6.722 -4.018 1.00 44.10 C ATOM 0 H LEU A 65 4.554 -6.364 -3.945 1.00 14.34 H new ATOM 0 HA LEU A 65 3.490 -5.408 -6.450 1.00 12.30 H new ATOM 0 HB2 LEU A 65 3.363 -4.584 -3.541 1.00 12.31 H new ATOM 0 HB3 LEU A 65 2.775 -3.496 -4.783 1.00 12.31 H new ATOM 0 HG LEU A 65 0.950 -4.708 -3.743 1.00 15.42 H new ATOM 0 HD11 LEU A 65 -0.186 -5.635 -5.759 1.00 53.30 H new ATOM 0 HD12 LEU A 65 0.628 -4.086 -6.083 1.00 53.30 H new ATOM 0 HD13 LEU A 65 1.369 -5.611 -6.623 1.00 53.30 H new ATOM 0 HD21 LEU A 65 0.611 -7.155 -4.002 1.00 44.10 H new ATOM 0 HD22 LEU A 65 2.242 -7.290 -4.702 1.00 44.10 H new ATOM 0 HD23 LEU A 65 2.038 -6.758 -3.016 1.00 44.10 H new ATOM 1059 N LEU A 66 6.065 -3.877 -5.031 1.00 64.22 N ATOM 1060 CA LEU A 66 7.204 -2.969 -5.249 1.00 12.22 C ATOM 1061 C LEU A 66 8.117 -3.508 -6.381 1.00 4.44 C ATOM 1062 O LEU A 66 8.789 -2.736 -7.079 1.00 62.24 O ATOM 1063 CB LEU A 66 8.007 -2.804 -3.930 1.00 71.15 C ATOM 1064 CG LEU A 66 7.205 -2.292 -2.686 1.00 21.54 C ATOM 1065 CD1 LEU A 66 8.104 -2.203 -1.435 1.00 11.25 C ATOM 1066 CD2 LEU A 66 6.510 -0.939 -2.968 1.00 62.43 C ATOM 0 H LEU A 66 6.119 -4.390 -4.151 1.00 64.22 H new ATOM 0 HA LEU A 66 6.826 -1.993 -5.553 1.00 12.22 H new ATOM 0 HB2 LEU A 66 8.451 -3.767 -3.678 1.00 71.15 H new ATOM 0 HB3 LEU A 66 8.829 -2.113 -4.115 1.00 71.15 H new ATOM 0 HG LEU A 66 6.424 -3.025 -2.485 1.00 21.54 H new ATOM 0 HD11 LEU A 66 7.517 -1.844 -0.590 1.00 11.25 H new ATOM 0 HD12 LEU A 66 8.506 -3.190 -1.205 1.00 11.25 H new ATOM 0 HD13 LEU A 66 8.925 -1.512 -1.625 1.00 11.25 H new ATOM 0 HD21 LEU A 66 5.964 -0.618 -2.081 1.00 62.43 H new ATOM 0 HD22 LEU A 66 7.260 -0.191 -3.223 1.00 62.43 H new ATOM 0 HD23 LEU A 66 5.815 -1.053 -3.800 1.00 62.43 H new ATOM 1078 N ARG A 67 8.142 -4.846 -6.530 1.00 35.13 N ATOM 1079 CA ARG A 67 8.862 -5.535 -7.622 1.00 64.12 C ATOM 1080 C ARG A 67 8.021 -5.525 -8.931 1.00 23.10 C ATOM 1081 O ARG A 67 8.574 -5.644 -10.032 1.00 4.30 O ATOM 1082 CB ARG A 67 9.207 -6.992 -7.174 1.00 41.54 C ATOM 1083 CG ARG A 67 9.986 -7.870 -8.194 1.00 43.52 C ATOM 1084 CD ARG A 67 11.378 -7.313 -8.561 1.00 21.41 C ATOM 1085 NE ARG A 67 12.116 -8.211 -9.471 1.00 41.44 N ATOM 1086 CZ ARG A 67 13.186 -7.856 -10.221 1.00 5.35 C ATOM 1087 NH1 ARG A 67 13.657 -6.615 -10.185 1.00 31.24 N ATOM 1088 NH2 ARG A 67 13.772 -8.759 -10.996 1.00 72.33 N ATOM 0 H ARG A 67 7.662 -5.483 -5.895 1.00 35.13 H new ATOM 0 HA ARG A 67 9.791 -5.006 -7.834 1.00 64.12 H new ATOM 0 HB2 ARG A 67 9.792 -6.936 -6.256 1.00 41.54 H new ATOM 0 HB3 ARG A 67 8.276 -7.502 -6.928 1.00 41.54 H new ATOM 0 HG2 ARG A 67 10.103 -8.872 -7.781 1.00 43.52 H new ATOM 0 HG3 ARG A 67 9.393 -7.967 -9.103 1.00 43.52 H new ATOM 0 HD2 ARG A 67 11.264 -6.336 -9.031 1.00 21.41 H new ATOM 0 HD3 ARG A 67 11.959 -7.163 -7.651 1.00 21.41 H new ATOM 0 HE ARG A 67 11.794 -9.176 -9.540 1.00 41.44 H new ATOM 0 HH11 ARG A 67 13.212 -5.918 -9.588 1.00 31.24 H new ATOM 0 HH12 ARG A 67 14.464 -6.359 -10.754 1.00 31.24 H new ATOM 0 HH21 ARG A 67 13.416 -9.715 -11.025 1.00 72.33 H new ATOM 0 HH22 ARG A 67 14.578 -8.498 -11.563 1.00 72.33 H new ATOM 1102 N HIS A 68 6.680 -5.381 -8.792 1.00 73.10 N ATOM 1103 CA HIS A 68 5.741 -5.355 -9.940 1.00 14.34 C ATOM 1104 C HIS A 68 5.845 -4.028 -10.718 1.00 64.05 C ATOM 1105 O HIS A 68 5.746 -4.017 -11.950 1.00 42.31 O ATOM 1106 CB HIS A 68 4.283 -5.573 -9.450 1.00 51.01 C ATOM 1107 CG HIS A 68 3.253 -5.706 -10.550 1.00 42.50 C ATOM 1108 ND1 HIS A 68 2.105 -4.943 -10.612 1.00 33.32 N ATOM 1109 CD2 HIS A 68 3.200 -6.540 -11.619 1.00 61.42 C ATOM 1110 CE1 HIS A 68 1.395 -5.308 -11.661 1.00 44.23 C ATOM 1111 NE2 HIS A 68 2.041 -6.271 -12.289 1.00 63.32 N ATOM 0 H HIS A 68 6.221 -5.280 -7.886 1.00 73.10 H new ATOM 0 HA HIS A 68 6.016 -6.166 -10.615 1.00 14.34 H new ATOM 0 HB2 HIS A 68 4.253 -6.472 -8.834 1.00 51.01 H new ATOM 0 HB3 HIS A 68 4.002 -4.738 -8.809 1.00 51.01 H new ATOM 0 HD2 HIS A 68 3.938 -7.280 -11.890 1.00 61.42 H new ATOM 0 HE1 HIS A 68 0.444 -4.889 -11.956 1.00 44.23 H new ATOM 0 HE2 HIS A 68 1.726 -6.739 -13.138 1.00 63.32 H new ATOM 1120 N VAL A 69 6.042 -2.911 -9.984 1.00 5.22 N ATOM 1121 CA VAL A 69 6.106 -1.556 -10.591 1.00 1.41 C ATOM 1122 C VAL A 69 7.388 -1.360 -11.430 1.00 2.22 C ATOM 1123 O VAL A 69 7.387 -0.585 -12.395 1.00 45.31 O ATOM 1124 CB VAL A 69 5.985 -0.392 -9.531 1.00 44.12 C ATOM 1125 CG1 VAL A 69 4.631 -0.447 -8.795 1.00 65.12 C ATOM 1126 CG2 VAL A 69 7.169 -0.372 -8.524 1.00 3.41 C ATOM 0 H VAL A 69 6.160 -2.917 -8.971 1.00 5.22 H new ATOM 0 HA VAL A 69 5.238 -1.498 -11.247 1.00 1.41 H new ATOM 0 HB VAL A 69 6.034 0.543 -10.089 1.00 44.12 H new ATOM 0 HG11 VAL A 69 4.577 0.367 -8.072 1.00 65.12 H new ATOM 0 HG12 VAL A 69 3.820 -0.346 -9.517 1.00 65.12 H new ATOM 0 HG13 VAL A 69 4.538 -1.401 -8.276 1.00 65.12 H new ATOM 0 HG21 VAL A 69 7.033 0.448 -7.819 1.00 3.41 H new ATOM 0 HG22 VAL A 69 7.200 -1.316 -7.980 1.00 3.41 H new ATOM 0 HG23 VAL A 69 8.105 -0.234 -9.065 1.00 3.41 H new ATOM 1136 N GLN A 70 8.470 -2.053 -11.043 1.00 14.30 N ATOM 1137 CA GLN A 70 9.751 -2.026 -11.778 1.00 11.13 C ATOM 1138 C GLN A 70 9.816 -3.225 -12.744 1.00 72.33 C ATOM 1139 O GLN A 70 9.084 -4.211 -12.573 1.00 41.20 O ATOM 1140 CB GLN A 70 10.950 -2.043 -10.787 1.00 4.11 C ATOM 1141 CG GLN A 70 11.068 -3.313 -9.912 1.00 55.23 C ATOM 1142 CD GLN A 70 12.221 -3.284 -8.900 1.00 53.23 C ATOM 1143 OE1 GLN A 70 12.800 -4.321 -8.576 1.00 24.53 O ATOM 1144 NE2 GLN A 70 12.532 -2.119 -8.341 1.00 54.04 N ATOM 0 H GLN A 70 8.485 -2.647 -10.214 1.00 14.30 H new ATOM 0 HA GLN A 70 9.813 -1.105 -12.357 1.00 11.13 H new ATOM 0 HB2 GLN A 70 11.872 -1.928 -11.357 1.00 4.11 H new ATOM 0 HB3 GLN A 70 10.870 -1.176 -10.131 1.00 4.11 H new ATOM 0 HG2 GLN A 70 10.132 -3.455 -9.373 1.00 55.23 H new ATOM 0 HG3 GLN A 70 11.195 -4.177 -10.564 1.00 55.23 H new ATOM 0 HE21 GLN A 70 12.041 -1.271 -8.623 1.00 54.04 H new ATOM 0 HE22 GLN A 70 13.262 -2.073 -7.630 1.00 54.04 H new