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 -49:sc= 0.103 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 X(o=0,f=-0.49) USER MOD Single : A 32 THR OG1 : rot 89:sc=0.000407 USER MOD Single : A 36 ASN : amide:sc= -0.189 K(o=-0.19,f=-2.3!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.468 USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00738) USER MOD Single : A 49 MET CE :methyl -167:sc= 0 (180deg=-0.175) USER MOD Single : A 50 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00315) USER MOD Single : A 51 LYS NZ :NH3+ -173:sc= -0.0161 (180deg=-0.0994) USER MOD Single : A 56 ASN : amide:sc= -0.497 X(o=-0.5,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 173:sc=-0.00529 (180deg=-0.0606) USER MOD Single : A 63 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.9) USER MOD Single : A 68 HIS : no HD1:sc= -0.376 K(o=-0.38,f=-1.7) USER MOD Single : A 70 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -4.887 7.255 7.853 1.00 41.34 N ATOM 209 CA CYS A 13 -4.531 5.878 8.215 1.00 50.42 C ATOM 210 C CYS A 13 -5.485 5.367 9.298 1.00 3.23 C ATOM 211 O CYS A 13 -5.722 6.057 10.297 1.00 34.24 O ATOM 212 CB CYS A 13 -3.065 5.830 8.728 1.00 1.44 C ATOM 213 SG CYS A 13 -1.835 6.409 7.516 1.00 71.13 S ATOM 0 HA CYS A 13 -4.617 5.240 7.335 1.00 50.42 H new ATOM 0 HB2 CYS A 13 -2.986 6.439 9.629 1.00 1.44 H new ATOM 0 HB3 CYS A 13 -2.824 4.806 9.013 1.00 1.44 H new ATOM 218 N SER A 14 -6.022 4.154 9.098 1.00 43.14 N ATOM 219 CA SER A 14 -6.858 3.457 10.093 1.00 32.13 C ATOM 220 C SER A 14 -5.994 2.357 10.774 1.00 50.14 C ATOM 221 O SER A 14 -6.476 1.264 11.099 1.00 12.54 O ATOM 222 CB SER A 14 -8.107 2.871 9.375 1.00 34.33 C ATOM 223 OG SER A 14 -9.066 2.401 10.303 1.00 43.33 O ATOM 0 H SER A 14 -5.889 3.624 8.237 1.00 43.14 H new ATOM 0 HA SER A 14 -7.212 4.136 10.869 1.00 32.13 H new ATOM 0 HB2 SER A 14 -8.556 3.636 8.742 1.00 34.33 H new ATOM 0 HB3 SER A 14 -7.802 2.055 8.720 1.00 34.33 H new ATOM 0 HG SER A 14 -8.627 1.824 10.963 1.00 43.33 H new ATOM 229 N GLY A 15 -4.711 2.706 11.027 1.00 20.02 N ATOM 230 CA GLY A 15 -3.695 1.757 11.489 1.00 24.02 C ATOM 231 C GLY A 15 -3.070 1.009 10.315 1.00 0.10 C ATOM 232 O GLY A 15 -2.963 1.566 9.212 1.00 31.11 O ATOM 0 H GLY A 15 -4.360 3.657 10.914 1.00 20.02 H new ATOM 0 HA2 GLY A 15 -2.919 2.289 12.040 1.00 24.02 H new ATOM 0 HA3 GLY A 15 -4.145 1.045 12.180 1.00 24.02 H new ATOM 236 N VAL A 16 -2.652 -0.247 10.556 1.00 22.25 N ATOM 237 CA VAL A 16 -2.115 -1.156 9.512 1.00 44.11 C ATOM 238 C VAL A 16 -3.163 -2.227 9.166 1.00 15.21 C ATOM 239 O VAL A 16 -4.187 -2.349 9.854 1.00 54.12 O ATOM 240 CB VAL A 16 -0.760 -1.846 9.956 1.00 62.44 C ATOM 241 CG1 VAL A 16 0.311 -0.791 10.319 1.00 12.05 C ATOM 242 CG2 VAL A 16 -0.967 -2.857 11.123 1.00 23.32 C ATOM 0 H VAL A 16 -2.675 -0.668 11.485 1.00 22.25 H new ATOM 0 HA VAL A 16 -1.897 -0.552 8.631 1.00 44.11 H new ATOM 0 HB VAL A 16 -0.400 -2.416 9.100 1.00 62.44 H new ATOM 0 HG11 VAL A 16 1.230 -1.294 10.620 1.00 12.05 H new ATOM 0 HG12 VAL A 16 0.509 -0.161 9.452 1.00 12.05 H new ATOM 0 HG13 VAL A 16 -0.051 -0.174 11.141 1.00 12.05 H new ATOM 0 HG21 VAL A 16 -0.010 -3.304 11.392 1.00 23.32 H new ATOM 0 HG22 VAL A 16 -1.379 -2.336 11.987 1.00 23.32 H new ATOM 0 HG23 VAL A 16 -1.657 -3.640 10.808 1.00 23.32 H new ATOM 252 N ILE A 17 -2.904 -2.995 8.095 1.00 40.22 N ATOM 253 CA ILE A 17 -3.773 -4.130 7.706 1.00 35.31 C ATOM 254 C ILE A 17 -3.436 -5.374 8.536 1.00 23.52 C ATOM 255 O ILE A 17 -2.303 -5.547 9.004 1.00 43.12 O ATOM 256 CB ILE A 17 -3.727 -4.451 6.141 1.00 31.25 C ATOM 257 CG1 ILE A 17 -2.290 -4.834 5.576 1.00 30.41 C ATOM 258 CG2 ILE A 17 -4.309 -3.254 5.349 1.00 31.31 C ATOM 259 CD1 ILE A 17 -1.828 -6.270 5.775 1.00 60.32 C ATOM 0 H ILE A 17 -2.102 -2.855 7.480 1.00 40.22 H new ATOM 0 HA ILE A 17 -4.798 -3.828 7.921 1.00 35.31 H new ATOM 0 HB ILE A 17 -4.335 -5.345 6.004 1.00 31.25 H new ATOM 0 HG12 ILE A 17 -2.278 -4.620 4.507 1.00 30.41 H new ATOM 0 HG13 ILE A 17 -1.557 -4.175 6.041 1.00 30.41 H new ATOM 0 HG21 ILE A 17 -4.277 -3.474 4.282 1.00 31.31 H new ATOM 0 HG22 ILE A 17 -5.342 -3.084 5.654 1.00 31.31 H new ATOM 0 HG23 ILE A 17 -3.718 -2.361 5.553 1.00 31.31 H new ATOM 0 HD11 ILE A 17 -0.835 -6.396 5.344 1.00 60.32 H new ATOM 0 HD12 ILE A 17 -1.793 -6.496 6.841 1.00 60.32 H new ATOM 0 HD13 ILE A 17 -2.525 -6.948 5.283 1.00 60.32 H new ATOM 271 N SER A 18 -4.451 -6.213 8.744 1.00 41.42 N ATOM 272 CA SER A 18 -4.307 -7.549 9.358 1.00 14.42 C ATOM 273 C SER A 18 -4.629 -8.674 8.346 1.00 40.05 C ATOM 274 O SER A 18 -4.670 -9.855 8.715 1.00 62.24 O ATOM 275 CB SER A 18 -5.223 -7.622 10.601 1.00 23.20 C ATOM 276 OG SER A 18 -6.550 -7.222 10.292 1.00 20.31 O ATOM 0 H SER A 18 -5.413 -5.988 8.490 1.00 41.42 H new ATOM 0 HA SER A 18 -3.272 -7.699 9.664 1.00 14.42 H new ATOM 0 HB2 SER A 18 -5.230 -8.640 10.990 1.00 23.20 H new ATOM 0 HB3 SER A 18 -4.823 -6.983 11.388 1.00 23.20 H new ATOM 0 HG SER A 18 -7.105 -7.281 11.097 1.00 20.31 H new ATOM 282 N THR A 19 -4.813 -8.305 7.065 1.00 14.31 N ATOM 283 CA THR A 19 -5.158 -9.240 5.983 1.00 31.23 C ATOM 284 C THR A 19 -4.320 -8.910 4.744 1.00 44.43 C ATOM 285 O THR A 19 -4.279 -7.746 4.326 1.00 11.30 O ATOM 286 CB THR A 19 -6.681 -9.157 5.625 1.00 70.43 C ATOM 287 OG1 THR A 19 -7.465 -9.358 6.810 1.00 52.42 O ATOM 288 CG2 THR A 19 -7.104 -10.192 4.555 1.00 10.31 C ATOM 0 H THR A 19 -4.725 -7.339 6.751 1.00 14.31 H new ATOM 0 HA THR A 19 -4.944 -10.254 6.322 1.00 31.23 H new ATOM 0 HB THR A 19 -6.856 -8.166 5.208 1.00 70.43 H new ATOM 0 HG1 THR A 19 -8.417 -9.304 6.585 1.00 52.42 H new ATOM 0 HG21 THR A 19 -8.169 -10.087 4.348 1.00 10.31 H new ATOM 0 HG22 THR A 19 -6.538 -10.021 3.639 1.00 10.31 H new ATOM 0 HG23 THR A 19 -6.904 -11.198 4.923 1.00 10.31 H new ATOM 296 N VAL A 20 -3.671 -9.937 4.170 1.00 21.33 N ATOM 297 CA VAL A 20 -2.842 -9.793 2.961 1.00 63.34 C ATOM 298 C VAL A 20 -3.758 -9.408 1.776 1.00 15.32 C ATOM 299 O VAL A 20 -4.627 -10.189 1.362 1.00 34.13 O ATOM 300 CB VAL A 20 -2.026 -11.109 2.649 1.00 2.34 C ATOM 301 CG1 VAL A 20 -1.314 -11.042 1.270 1.00 22.33 C ATOM 302 CG2 VAL A 20 -0.988 -11.404 3.772 1.00 1.30 C ATOM 0 H VAL A 20 -3.706 -10.890 4.531 1.00 21.33 H new ATOM 0 HA VAL A 20 -2.106 -9.007 3.126 1.00 63.34 H new ATOM 0 HB VAL A 20 -2.748 -11.925 2.612 1.00 2.34 H new ATOM 0 HG11 VAL A 20 -0.766 -11.968 1.098 1.00 22.33 H new ATOM 0 HG12 VAL A 20 -2.057 -10.909 0.483 1.00 22.33 H new ATOM 0 HG13 VAL A 20 -0.620 -10.202 1.259 1.00 22.33 H new ATOM 0 HG21 VAL A 20 -0.441 -12.315 3.531 1.00 1.30 H new ATOM 0 HG22 VAL A 20 -0.289 -10.571 3.850 1.00 1.30 H new ATOM 0 HG23 VAL A 20 -1.507 -11.532 4.722 1.00 1.30 H new ATOM 312 N VAL A 21 -3.563 -8.180 1.281 1.00 14.23 N ATOM 313 CA VAL A 21 -4.460 -7.535 0.304 1.00 32.22 C ATOM 314 C VAL A 21 -4.223 -8.106 -1.107 1.00 42.33 C ATOM 315 O VAL A 21 -3.079 -8.129 -1.589 1.00 13.04 O ATOM 316 CB VAL A 21 -4.248 -5.978 0.311 1.00 61.35 C ATOM 317 CG1 VAL A 21 -5.259 -5.247 -0.609 1.00 72.34 C ATOM 318 CG2 VAL A 21 -4.310 -5.428 1.758 1.00 24.42 C ATOM 0 H VAL A 21 -2.770 -7.596 1.548 1.00 14.23 H new ATOM 0 HA VAL A 21 -5.491 -7.745 0.590 1.00 32.22 H new ATOM 0 HB VAL A 21 -3.255 -5.781 -0.093 1.00 61.35 H new ATOM 0 HG11 VAL A 21 -5.074 -4.173 -0.572 1.00 72.34 H new ATOM 0 HG12 VAL A 21 -5.140 -5.601 -1.633 1.00 72.34 H new ATOM 0 HG13 VAL A 21 -6.274 -5.452 -0.270 1.00 72.34 H new ATOM 0 HG21 VAL A 21 -4.161 -4.348 1.744 1.00 24.42 H new ATOM 0 HG22 VAL A 21 -5.284 -5.654 2.192 1.00 24.42 H new ATOM 0 HG23 VAL A 21 -3.528 -5.894 2.358 1.00 24.42 H new ATOM 328 N GLY A 22 -5.315 -8.570 -1.742 1.00 21.25 N ATOM 329 CA GLY A 22 -5.258 -9.230 -3.048 1.00 24.42 C ATOM 330 C GLY A 22 -4.790 -8.311 -4.179 1.00 14.15 C ATOM 331 O GLY A 22 -5.240 -7.163 -4.277 1.00 1.32 O ATOM 0 H GLY A 22 -6.258 -8.495 -1.360 1.00 21.25 H new ATOM 0 HA2 GLY A 22 -4.586 -10.085 -2.984 1.00 24.42 H new ATOM 0 HA3 GLY A 22 -6.246 -9.619 -3.293 1.00 24.42 H new ATOM 335 N LEU A 23 -3.912 -8.842 -5.056 1.00 33.02 N ATOM 336 CA LEU A 23 -3.318 -8.094 -6.193 1.00 73.21 C ATOM 337 C LEU A 23 -4.429 -7.536 -7.109 1.00 40.01 C ATOM 338 O LEU A 23 -4.316 -6.418 -7.618 1.00 64.32 O ATOM 339 CB LEU A 23 -2.328 -9.027 -6.970 1.00 53.15 C ATOM 340 CG LEU A 23 -1.336 -8.358 -8.013 1.00 35.11 C ATOM 341 CD1 LEU A 23 -0.109 -9.264 -8.282 1.00 50.00 C ATOM 342 CD2 LEU A 23 -2.026 -7.994 -9.359 1.00 60.42 C ATOM 0 H LEU A 23 -3.591 -9.808 -4.998 1.00 33.02 H new ATOM 0 HA LEU A 23 -2.754 -7.240 -5.819 1.00 73.21 H new ATOM 0 HB2 LEU A 23 -1.728 -9.563 -6.235 1.00 53.15 H new ATOM 0 HB3 LEU A 23 -2.920 -9.772 -7.502 1.00 53.15 H new ATOM 0 HG LEU A 23 -1.003 -7.427 -7.553 1.00 35.11 H new ATOM 0 HD11 LEU A 23 0.551 -8.778 -9.000 1.00 50.00 H new ATOM 0 HD12 LEU A 23 0.430 -9.433 -7.350 1.00 50.00 H new ATOM 0 HD13 LEU A 23 -0.444 -10.220 -8.686 1.00 50.00 H new ATOM 0 HD21 LEU A 23 -1.297 -7.540 -10.031 1.00 60.42 H new ATOM 0 HD22 LEU A 23 -2.429 -8.897 -9.817 1.00 60.42 H new ATOM 0 HD23 LEU A 23 -2.836 -7.289 -9.173 1.00 60.42 H new ATOM 354 N ASN A 24 -5.509 -8.321 -7.267 1.00 14.21 N ATOM 355 CA ASN A 24 -6.657 -7.976 -8.127 1.00 15.21 C ATOM 356 C ASN A 24 -7.364 -6.688 -7.657 1.00 72.24 C ATOM 357 O ASN A 24 -7.834 -5.898 -8.485 1.00 53.14 O ATOM 358 CB ASN A 24 -7.642 -9.171 -8.173 1.00 4.52 C ATOM 359 CG ASN A 24 -8.891 -8.927 -9.021 1.00 41.42 C ATOM 360 OD1 ASN A 24 -9.961 -8.599 -8.503 1.00 44.01 O ATOM 361 ND2 ASN A 24 -8.758 -9.056 -10.332 1.00 3.53 N ATOM 0 H ASN A 24 -5.611 -9.221 -6.798 1.00 14.21 H new ATOM 0 HA ASN A 24 -6.287 -7.776 -9.133 1.00 15.21 H new ATOM 0 HB2 ASN A 24 -7.118 -10.044 -8.563 1.00 4.52 H new ATOM 0 HB3 ASN A 24 -7.950 -9.412 -7.156 1.00 4.52 H new ATOM 0 HD21 ASN A 24 -9.555 -8.882 -10.945 1.00 3.53 H new ATOM 0 HD22 ASN A 24 -7.859 -9.329 -10.729 1.00 3.53 H new ATOM 368 N ILE A 25 -7.403 -6.455 -6.327 1.00 65.20 N ATOM 369 CA ILE A 25 -8.119 -5.286 -5.757 1.00 60.14 C ATOM 370 C ILE A 25 -7.175 -4.092 -5.536 1.00 32.32 C ATOM 371 O ILE A 25 -7.638 -3.026 -5.157 1.00 2.43 O ATOM 372 CB ILE A 25 -8.905 -5.619 -4.423 1.00 13.25 C ATOM 373 CG1 ILE A 25 -7.951 -6.046 -3.262 1.00 54.21 C ATOM 374 CG2 ILE A 25 -9.984 -6.697 -4.690 1.00 70.31 C ATOM 375 CD1 ILE A 25 -8.620 -6.223 -1.909 1.00 2.33 C ATOM 0 H ILE A 25 -6.954 -7.052 -5.632 1.00 65.20 H new ATOM 0 HA ILE A 25 -8.863 -5.011 -6.504 1.00 60.14 H new ATOM 0 HB ILE A 25 -9.399 -4.704 -4.096 1.00 13.25 H new ATOM 0 HG12 ILE A 25 -7.468 -6.984 -3.536 1.00 54.21 H new ATOM 0 HG13 ILE A 25 -7.164 -5.298 -3.166 1.00 54.21 H new ATOM 0 HG21 ILE A 25 -10.516 -6.916 -3.764 1.00 70.31 H new ATOM 0 HG22 ILE A 25 -10.689 -6.329 -5.436 1.00 70.31 H new ATOM 0 HG23 ILE A 25 -9.507 -7.606 -5.058 1.00 70.31 H new ATOM 0 HD11 ILE A 25 -7.875 -6.519 -1.171 1.00 2.33 H new ATOM 0 HD12 ILE A 25 -9.079 -5.282 -1.604 1.00 2.33 H new ATOM 0 HD13 ILE A 25 -9.387 -6.994 -1.980 1.00 2.33 H new ATOM 387 N ILE A 26 -5.855 -4.276 -5.777 1.00 70.33 N ATOM 388 CA ILE A 26 -4.886 -3.156 -5.782 1.00 23.12 C ATOM 389 C ILE A 26 -5.174 -2.251 -7.006 1.00 22.24 C ATOM 390 O ILE A 26 -5.048 -2.699 -8.152 1.00 44.44 O ATOM 391 CB ILE A 26 -3.387 -3.668 -5.844 1.00 32.32 C ATOM 392 CG1 ILE A 26 -3.019 -4.603 -4.635 1.00 73.34 C ATOM 393 CG2 ILE A 26 -2.386 -2.484 -5.942 1.00 62.32 C ATOM 394 CD1 ILE A 26 -2.961 -3.944 -3.265 1.00 23.30 C ATOM 0 H ILE A 26 -5.439 -5.187 -5.970 1.00 70.33 H new ATOM 0 HA ILE A 26 -5.005 -2.599 -4.853 1.00 23.12 H new ATOM 0 HB ILE A 26 -3.305 -4.266 -6.752 1.00 32.32 H new ATOM 0 HG12 ILE A 26 -3.748 -5.412 -4.594 1.00 73.34 H new ATOM 0 HG13 ILE A 26 -2.049 -5.057 -4.837 1.00 73.34 H new ATOM 0 HG21 ILE A 26 -1.368 -2.871 -5.983 1.00 62.32 H new ATOM 0 HG22 ILE A 26 -2.591 -1.908 -6.844 1.00 62.32 H new ATOM 0 HG23 ILE A 26 -2.495 -1.842 -5.068 1.00 62.32 H new ATOM 0 HD11 ILE A 26 -2.698 -4.689 -2.514 1.00 23.30 H new ATOM 0 HD12 ILE A 26 -2.209 -3.155 -3.272 1.00 23.30 H new ATOM 0 HD13 ILE A 26 -3.934 -3.515 -3.026 1.00 23.30 H new ATOM 406 N ASP A 27 -5.607 -1.002 -6.757 1.00 5.31 N ATOM 407 CA ASP A 27 -5.831 -0.009 -7.825 1.00 74.32 C ATOM 408 C ASP A 27 -4.539 0.779 -8.067 1.00 63.14 C ATOM 409 O ASP A 27 -4.062 0.870 -9.209 1.00 51.00 O ATOM 410 CB ASP A 27 -6.997 0.940 -7.458 1.00 54.22 C ATOM 411 CG ASP A 27 -7.261 2.026 -8.514 1.00 60.24 C ATOM 412 OD1 ASP A 27 -6.999 3.214 -8.258 1.00 41.33 O ATOM 413 OD2 ASP A 27 -7.693 1.685 -9.629 1.00 61.15 O ATOM 0 H ASP A 27 -5.810 -0.654 -5.820 1.00 5.31 H new ATOM 0 HA ASP A 27 -6.107 -0.528 -8.743 1.00 74.32 H new ATOM 0 HB2 ASP A 27 -7.904 0.351 -7.319 1.00 54.22 H new ATOM 0 HB3 ASP A 27 -6.779 1.418 -6.503 1.00 54.22 H new ATOM 418 N ARG A 28 -3.974 1.344 -6.985 1.00 23.34 N ATOM 419 CA ARG A 28 -2.707 2.102 -7.057 1.00 35.02 C ATOM 420 C ARG A 28 -1.963 2.026 -5.714 1.00 61.40 C ATOM 421 O ARG A 28 -2.583 1.988 -4.647 1.00 52.40 O ATOM 422 CB ARG A 28 -2.967 3.584 -7.475 1.00 44.22 C ATOM 423 CG ARG A 28 -3.601 4.482 -6.383 1.00 51.04 C ATOM 424 CD ARG A 28 -4.151 5.814 -6.921 1.00 62.03 C ATOM 425 NE ARG A 28 -5.328 5.596 -7.793 1.00 20.42 N ATOM 426 CZ ARG A 28 -6.394 6.416 -7.892 1.00 50.02 C ATOM 427 NH1 ARG A 28 -6.471 7.530 -7.181 1.00 1.52 N ATOM 428 NH2 ARG A 28 -7.390 6.090 -8.696 1.00 13.02 N ATOM 0 H ARG A 28 -4.374 1.291 -6.048 1.00 23.34 H new ATOM 0 HA ARG A 28 -2.076 1.650 -7.822 1.00 35.02 H new ATOM 0 HB2 ARG A 28 -2.020 4.028 -7.782 1.00 44.22 H new ATOM 0 HB3 ARG A 28 -3.619 3.588 -8.348 1.00 44.22 H new ATOM 0 HG2 ARG A 28 -4.409 3.934 -5.899 1.00 51.04 H new ATOM 0 HG3 ARG A 28 -2.854 4.690 -5.617 1.00 51.04 H new ATOM 0 HD2 ARG A 28 -4.428 6.459 -6.087 1.00 62.03 H new ATOM 0 HD3 ARG A 28 -3.372 6.332 -7.480 1.00 62.03 H new ATOM 0 HE ARG A 28 -5.333 4.753 -8.368 1.00 20.42 H new ATOM 0 HH11 ARG A 28 -5.715 7.782 -6.544 1.00 1.52 H new ATOM 0 HH12 ARG A 28 -7.286 8.137 -7.270 1.00 1.52 H new ATOM 0 HH21 ARG A 28 -7.348 5.225 -9.235 1.00 13.02 H new ATOM 0 HH22 ARG A 28 -8.201 6.703 -8.778 1.00 13.02 H new ATOM 442 N ILE A 29 -0.626 1.999 -5.793 1.00 73.15 N ATOM 443 CA ILE A 29 0.265 1.987 -4.626 1.00 64.44 C ATOM 444 C ILE A 29 0.967 3.354 -4.555 1.00 3.10 C ATOM 445 O ILE A 29 1.802 3.662 -5.413 1.00 30.03 O ATOM 446 CB ILE A 29 1.321 0.816 -4.765 1.00 24.05 C ATOM 447 CG1 ILE A 29 0.593 -0.565 -4.827 1.00 63.41 C ATOM 448 CG2 ILE A 29 2.376 0.837 -3.636 1.00 32.23 C ATOM 449 CD1 ILE A 29 1.500 -1.764 -5.082 1.00 61.43 C ATOM 0 H ILE A 29 -0.126 1.985 -6.682 1.00 73.15 H new ATOM 0 HA ILE A 29 -0.301 1.815 -3.710 1.00 64.44 H new ATOM 0 HB ILE A 29 1.861 0.973 -5.699 1.00 24.05 H new ATOM 0 HG12 ILE A 29 0.065 -0.722 -3.887 1.00 63.41 H new ATOM 0 HG13 ILE A 29 -0.161 -0.526 -5.613 1.00 63.41 H new ATOM 0 HG21 ILE A 29 3.077 0.014 -3.777 1.00 32.23 H new ATOM 0 HG22 ILE A 29 2.917 1.783 -3.661 1.00 32.23 H new ATOM 0 HG23 ILE A 29 1.879 0.729 -2.672 1.00 32.23 H new ATOM 0 HD11 ILE A 29 0.901 -2.674 -5.107 1.00 61.43 H new ATOM 0 HD12 ILE A 29 2.009 -1.638 -6.037 1.00 61.43 H new ATOM 0 HD13 ILE A 29 2.239 -1.838 -4.284 1.00 61.43 H new ATOM 461 N GLN A 30 0.595 4.187 -3.568 1.00 2.24 N ATOM 462 CA GLN A 30 1.219 5.506 -3.356 1.00 62.22 C ATOM 463 C GLN A 30 2.188 5.409 -2.170 1.00 53.14 C ATOM 464 O GLN A 30 1.791 5.030 -1.068 1.00 63.32 O ATOM 465 CB GLN A 30 0.136 6.594 -3.116 1.00 24.14 C ATOM 466 CG GLN A 30 0.683 8.010 -2.792 1.00 64.32 C ATOM 467 CD GLN A 30 1.508 8.637 -3.924 1.00 44.11 C ATOM 468 OE1 GLN A 30 2.722 8.439 -4.018 1.00 15.31 O ATOM 469 NE2 GLN A 30 0.858 9.399 -4.782 1.00 62.25 N ATOM 0 H GLN A 30 -0.142 3.968 -2.898 1.00 2.24 H new ATOM 0 HA GLN A 30 1.775 5.799 -4.247 1.00 62.22 H new ATOM 0 HB2 GLN A 30 -0.494 6.659 -4.003 1.00 24.14 H new ATOM 0 HB3 GLN A 30 -0.504 6.272 -2.294 1.00 24.14 H new ATOM 0 HG2 GLN A 30 -0.155 8.667 -2.561 1.00 64.32 H new ATOM 0 HG3 GLN A 30 1.300 7.953 -1.896 1.00 64.32 H new ATOM 0 HE21 GLN A 30 -0.146 9.543 -4.677 1.00 62.25 H new ATOM 0 HE22 GLN A 30 1.360 9.844 -5.551 1.00 62.25 H new ATOM 478 N VAL A 31 3.457 5.729 -2.417 1.00 5.22 N ATOM 479 CA VAL A 31 4.518 5.687 -1.403 1.00 21.23 C ATOM 480 C VAL A 31 4.706 7.114 -0.858 1.00 12.14 C ATOM 481 O VAL A 31 5.100 8.008 -1.610 1.00 15.41 O ATOM 482 CB VAL A 31 5.866 5.142 -2.017 1.00 70.13 C ATOM 483 CG1 VAL A 31 7.021 5.158 -0.983 1.00 53.11 C ATOM 484 CG2 VAL A 31 5.679 3.715 -2.607 1.00 21.34 C ATOM 0 H VAL A 31 3.785 6.028 -3.335 1.00 5.22 H new ATOM 0 HA VAL A 31 4.236 5.009 -0.597 1.00 21.23 H new ATOM 0 HB VAL A 31 6.141 5.816 -2.829 1.00 70.13 H new ATOM 0 HG11 VAL A 31 7.930 4.775 -1.447 1.00 53.11 H new ATOM 0 HG12 VAL A 31 7.190 6.179 -0.642 1.00 53.11 H new ATOM 0 HG13 VAL A 31 6.756 4.531 -0.132 1.00 53.11 H new ATOM 0 HG21 VAL A 31 6.624 3.366 -3.023 1.00 21.34 H new ATOM 0 HG22 VAL A 31 5.356 3.035 -1.819 1.00 21.34 H new ATOM 0 HG23 VAL A 31 4.925 3.742 -3.394 1.00 21.34 H new ATOM 494 N THR A 32 4.374 7.332 0.435 1.00 73.34 N ATOM 495 CA THR A 32 4.511 8.653 1.084 1.00 1.54 C ATOM 496 C THR A 32 5.848 8.716 1.852 1.00 61.33 C ATOM 497 O THR A 32 5.973 8.067 2.886 1.00 23.04 O ATOM 498 CB THR A 32 3.330 8.930 2.078 1.00 11.30 C ATOM 499 OG1 THR A 32 2.086 8.566 1.456 1.00 72.31 O ATOM 500 CG2 THR A 32 3.279 10.407 2.522 1.00 51.53 C ATOM 0 H THR A 32 4.008 6.606 1.050 1.00 73.34 H new ATOM 0 HA THR A 32 4.488 9.414 0.304 1.00 1.54 H new ATOM 0 HB THR A 32 3.496 8.326 2.970 1.00 11.30 H new ATOM 0 HG1 THR A 32 1.898 7.620 1.630 1.00 72.31 H new ATOM 0 HG21 THR A 32 2.446 10.552 3.209 1.00 51.53 H new ATOM 0 HG22 THR A 32 4.211 10.669 3.022 1.00 51.53 H new ATOM 0 HG23 THR A 32 3.144 11.045 1.649 1.00 51.53 H new ATOM 508 N PRO A 33 6.877 9.471 1.357 1.00 0.52 N ATOM 509 CA PRO A 33 8.141 9.673 2.110 1.00 71.51 C ATOM 510 C PRO A 33 7.936 10.628 3.327 1.00 11.24 C ATOM 511 O PRO A 33 6.897 11.305 3.401 1.00 32.10 O ATOM 512 CB PRO A 33 9.085 10.272 1.041 1.00 15.40 C ATOM 513 CG PRO A 33 8.176 10.991 0.086 1.00 35.34 C ATOM 514 CD PRO A 33 6.900 10.172 0.040 1.00 74.33 C ATOM 0 HA PRO A 33 8.535 8.759 2.553 1.00 71.51 H new ATOM 0 HB2 PRO A 33 9.808 10.954 1.489 1.00 15.40 H new ATOM 0 HB3 PRO A 33 9.654 9.493 0.534 1.00 15.40 H new ATOM 0 HG2 PRO A 33 7.977 12.008 0.425 1.00 35.34 H new ATOM 0 HG3 PRO A 33 8.628 11.068 -0.903 1.00 35.34 H new ATOM 0 HD2 PRO A 33 6.023 10.806 -0.091 1.00 74.33 H new ATOM 0 HD3 PRO A 33 6.909 9.465 -0.789 1.00 74.33 H new ATOM 522 N PRO A 34 8.904 10.658 4.320 1.00 65.44 N ATOM 523 CA PRO A 34 8.836 11.558 5.509 1.00 53.43 C ATOM 524 C PRO A 34 8.625 13.051 5.129 1.00 42.52 C ATOM 525 O PRO A 34 9.577 13.757 4.768 1.00 54.02 O ATOM 526 CB PRO A 34 10.206 11.328 6.224 1.00 74.52 C ATOM 527 CG PRO A 34 11.065 10.632 5.209 1.00 72.12 C ATOM 528 CD PRO A 34 10.112 9.786 4.400 1.00 31.40 C ATOM 0 HA PRO A 34 7.980 11.329 6.144 1.00 53.43 H new ATOM 0 HB2 PRO A 34 10.651 12.273 6.536 1.00 74.52 H new ATOM 0 HB3 PRO A 34 10.085 10.721 7.121 1.00 74.52 H new ATOM 0 HG2 PRO A 34 11.588 11.350 4.577 1.00 72.12 H new ATOM 0 HG3 PRO A 34 11.825 10.018 5.691 1.00 72.12 H new ATOM 0 HD2 PRO A 34 10.512 9.553 3.413 1.00 31.40 H new ATOM 0 HD3 PRO A 34 9.896 8.836 4.889 1.00 31.40 H new ATOM 536 N GLY A 35 7.354 13.513 5.186 1.00 61.43 N ATOM 537 CA GLY A 35 6.999 14.866 4.763 1.00 63.14 C ATOM 538 C GLY A 35 5.772 15.415 5.479 1.00 55.02 C ATOM 539 O GLY A 35 5.893 15.991 6.569 1.00 51.44 O ATOM 0 H GLY A 35 6.566 12.960 5.522 1.00 61.43 H new ATOM 0 HA2 GLY A 35 7.844 15.530 4.943 1.00 63.14 H new ATOM 0 HA3 GLY A 35 6.816 14.868 3.688 1.00 63.14 H new ATOM 543 N ASN A 36 4.579 15.217 4.875 1.00 4.40 N ATOM 544 CA ASN A 36 3.320 15.862 5.323 1.00 11.42 C ATOM 545 C ASN A 36 2.708 15.135 6.543 1.00 33.30 C ATOM 546 O ASN A 36 1.820 14.281 6.405 1.00 23.23 O ATOM 547 CB ASN A 36 2.292 15.953 4.158 1.00 64.53 C ATOM 548 CG ASN A 36 2.782 16.777 2.959 1.00 65.13 C ATOM 549 OD1 ASN A 36 3.959 16.737 2.592 1.00 72.44 O ATOM 550 ND2 ASN A 36 1.892 17.542 2.347 1.00 14.34 N ATOM 0 H ASN A 36 4.460 14.608 4.066 1.00 4.40 H new ATOM 0 HA ASN A 36 3.569 16.876 5.636 1.00 11.42 H new ATOM 0 HB2 ASN A 36 2.051 14.945 3.820 1.00 64.53 H new ATOM 0 HB3 ASN A 36 1.368 16.392 4.535 1.00 64.53 H new ATOM 0 HD21 ASN A 36 2.174 18.116 1.552 1.00 14.34 H new ATOM 0 HD22 ASN A 36 0.925 17.557 2.670 1.00 14.34 H new ATOM 557 N GLY A 37 3.276 15.427 7.724 1.00 34.22 N ATOM 558 CA GLY A 37 2.805 14.902 9.013 1.00 73.23 C ATOM 559 C GLY A 37 3.226 13.458 9.307 1.00 23.21 C ATOM 560 O GLY A 37 3.224 13.041 10.475 1.00 42.54 O ATOM 0 H GLY A 37 4.085 16.042 7.810 1.00 34.22 H new ATOM 0 HA2 GLY A 37 3.178 15.545 9.810 1.00 73.23 H new ATOM 0 HA3 GLY A 37 1.717 14.962 9.039 1.00 73.23 H new ATOM 564 N CYS A 38 3.577 12.686 8.258 1.00 2.43 N ATOM 565 CA CYS A 38 4.148 11.339 8.403 1.00 54.45 C ATOM 566 C CYS A 38 5.678 11.464 8.486 1.00 64.33 C ATOM 567 O CYS A 38 6.307 11.919 7.521 1.00 43.50 O ATOM 568 CB CYS A 38 3.714 10.440 7.217 1.00 61.12 C ATOM 569 SG CYS A 38 1.932 10.025 7.261 1.00 22.21 S ATOM 0 H CYS A 38 3.471 12.983 7.288 1.00 2.43 H new ATOM 0 HA CYS A 38 3.780 10.869 9.315 1.00 54.45 H new ATOM 0 HB2 CYS A 38 3.942 10.947 6.280 1.00 61.12 H new ATOM 0 HB3 CYS A 38 4.298 9.520 7.231 1.00 61.12 H new ATOM 0 HG CYS A 38 1.636 9.274 6.242 1.00 22.21 H new ATOM 574 N PRO A 39 6.306 11.109 9.657 1.00 21.04 N ATOM 575 CA PRO A 39 7.760 11.282 9.866 1.00 44.04 C ATOM 576 C PRO A 39 8.606 10.127 9.291 1.00 34.41 C ATOM 577 O PRO A 39 9.839 10.189 9.325 1.00 30.41 O ATOM 578 CB PRO A 39 7.868 11.371 11.406 1.00 22.31 C ATOM 579 CG PRO A 39 6.754 10.495 11.924 1.00 13.20 C ATOM 580 CD PRO A 39 5.648 10.529 10.869 1.00 43.51 C ATOM 0 HA PRO A 39 8.154 12.155 9.345 1.00 44.04 H new ATOM 0 HB2 PRO A 39 8.840 11.022 11.755 1.00 22.31 H new ATOM 0 HB3 PRO A 39 7.756 12.399 11.751 1.00 22.31 H new ATOM 0 HG2 PRO A 39 7.105 9.476 12.085 1.00 13.20 H new ATOM 0 HG3 PRO A 39 6.387 10.861 12.883 1.00 13.20 H new ATOM 0 HD2 PRO A 39 5.258 9.531 10.670 1.00 43.51 H new ATOM 0 HD3 PRO A 39 4.807 11.140 11.195 1.00 43.51 H new ATOM 588 N LYS A 40 7.934 9.066 8.807 1.00 64.24 N ATOM 589 CA LYS A 40 8.575 7.918 8.126 1.00 31.23 C ATOM 590 C LYS A 40 7.846 7.646 6.796 1.00 4.10 C ATOM 591 O LYS A 40 6.804 8.256 6.506 1.00 1.43 O ATOM 592 CB LYS A 40 8.579 6.623 9.019 1.00 13.35 C ATOM 593 CG LYS A 40 9.490 6.691 10.278 1.00 14.05 C ATOM 594 CD LYS A 40 8.835 7.417 11.478 1.00 50.00 C ATOM 595 CE LYS A 40 9.841 7.827 12.566 1.00 43.52 C ATOM 596 NZ LYS A 40 10.512 6.661 13.205 1.00 10.11 N ATOM 0 H LYS A 40 6.920 8.978 8.877 1.00 64.24 H new ATOM 0 HA LYS A 40 9.617 8.177 7.936 1.00 31.23 H new ATOM 0 HB2 LYS A 40 7.557 6.419 9.340 1.00 13.35 H new ATOM 0 HB3 LYS A 40 8.895 5.779 8.406 1.00 13.35 H new ATOM 0 HG2 LYS A 40 9.757 5.678 10.579 1.00 14.05 H new ATOM 0 HG3 LYS A 40 10.418 7.201 10.018 1.00 14.05 H new ATOM 0 HD2 LYS A 40 8.319 8.306 11.117 1.00 50.00 H new ATOM 0 HD3 LYS A 40 8.080 6.766 11.919 1.00 50.00 H new ATOM 0 HE2 LYS A 40 10.597 8.479 12.128 1.00 43.52 H new ATOM 0 HE3 LYS A 40 9.325 8.407 13.331 1.00 43.52 H new ATOM 0 HZ1 LYS A 40 11.178 6.998 13.929 1.00 10.11 H new ATOM 0 HZ2 LYS A 40 9.797 6.050 13.649 1.00 10.11 H new ATOM 0 HZ3 LYS A 40 11.030 6.120 12.483 1.00 10.11 H new ATOM 610 N THR A 41 8.421 6.738 5.993 1.00 51.55 N ATOM 611 CA THR A 41 7.827 6.295 4.733 1.00 52.40 C ATOM 612 C THR A 41 6.614 5.375 5.009 1.00 55.11 C ATOM 613 O THR A 41 6.768 4.293 5.593 1.00 64.32 O ATOM 614 CB THR A 41 8.882 5.553 3.858 1.00 23.34 C ATOM 615 OG1 THR A 41 10.062 6.369 3.732 1.00 42.34 O ATOM 616 CG2 THR A 41 8.337 5.216 2.453 1.00 52.14 C ATOM 0 H THR A 41 9.314 6.292 6.204 1.00 51.55 H new ATOM 0 HA THR A 41 7.485 7.173 4.185 1.00 52.40 H new ATOM 0 HB THR A 41 9.122 4.613 4.355 1.00 23.34 H new ATOM 0 HG1 THR A 41 10.726 5.902 3.183 1.00 42.34 H new ATOM 0 HG21 THR A 41 9.106 4.700 1.879 1.00 52.14 H new ATOM 0 HG22 THR A 41 7.462 4.573 2.547 1.00 52.14 H new ATOM 0 HG23 THR A 41 8.058 6.137 1.940 1.00 52.14 H new ATOM 624 N GLU A 42 5.420 5.831 4.609 1.00 31.22 N ATOM 625 CA GLU A 42 4.154 5.122 4.819 1.00 44.23 C ATOM 626 C GLU A 42 3.471 4.927 3.452 1.00 52.14 C ATOM 627 O GLU A 42 3.096 5.905 2.794 1.00 53.41 O ATOM 628 CB GLU A 42 3.251 5.947 5.787 1.00 24.23 C ATOM 629 CG GLU A 42 2.125 5.134 6.465 1.00 34.41 C ATOM 630 CD GLU A 42 2.678 4.042 7.411 1.00 44.43 C ATOM 631 OE1 GLU A 42 2.698 2.850 7.037 1.00 53.12 O ATOM 632 OE2 GLU A 42 3.123 4.393 8.535 1.00 34.42 O ATOM 0 H GLU A 42 5.306 6.720 4.121 1.00 31.22 H new ATOM 0 HA GLU A 42 4.329 4.146 5.271 1.00 44.23 H new ATOM 0 HB2 GLU A 42 3.879 6.389 6.561 1.00 24.23 H new ATOM 0 HB3 GLU A 42 2.803 6.771 5.231 1.00 24.23 H new ATOM 0 HG2 GLU A 42 1.482 5.809 7.030 1.00 34.41 H new ATOM 0 HG3 GLU A 42 1.504 4.668 5.699 1.00 34.41 H new ATOM 639 N VAL A 43 3.340 3.673 3.019 1.00 60.40 N ATOM 640 CA VAL A 43 2.736 3.335 1.725 1.00 44.15 C ATOM 641 C VAL A 43 1.199 3.318 1.847 1.00 4.43 C ATOM 642 O VAL A 43 0.621 2.387 2.420 1.00 32.11 O ATOM 643 CB VAL A 43 3.267 1.959 1.181 1.00 5.30 C ATOM 644 CG1 VAL A 43 2.603 1.585 -0.168 1.00 2.22 C ATOM 645 CG2 VAL A 43 4.807 1.982 1.046 1.00 52.31 C ATOM 0 H VAL A 43 3.649 2.861 3.554 1.00 60.40 H new ATOM 0 HA VAL A 43 3.025 4.102 1.006 1.00 44.15 H new ATOM 0 HB VAL A 43 2.995 1.191 1.905 1.00 5.30 H new ATOM 0 HG11 VAL A 43 2.994 0.628 -0.513 1.00 2.22 H new ATOM 0 HG12 VAL A 43 1.524 1.508 -0.034 1.00 2.22 H new ATOM 0 HG13 VAL A 43 2.823 2.355 -0.908 1.00 2.22 H new ATOM 0 HG21 VAL A 43 5.154 1.020 0.668 1.00 52.31 H new ATOM 0 HG22 VAL A 43 5.100 2.771 0.353 1.00 52.31 H new ATOM 0 HG23 VAL A 43 5.255 2.171 2.022 1.00 52.31 H new ATOM 655 N VAL A 44 0.552 4.372 1.317 1.00 43.34 N ATOM 656 CA VAL A 44 -0.915 4.483 1.287 1.00 32.10 C ATOM 657 C VAL A 44 -1.445 3.905 -0.055 1.00 54.41 C ATOM 658 O VAL A 44 -1.173 4.427 -1.142 1.00 2.10 O ATOM 659 CB VAL A 44 -1.426 5.966 1.565 1.00 64.32 C ATOM 660 CG1 VAL A 44 -1.000 6.436 2.981 1.00 51.34 C ATOM 661 CG2 VAL A 44 -0.957 6.992 0.499 1.00 64.32 C ATOM 0 H VAL A 44 1.032 5.169 0.898 1.00 43.34 H new ATOM 0 HA VAL A 44 -1.325 3.891 2.105 1.00 32.10 H new ATOM 0 HB VAL A 44 -2.513 5.926 1.503 1.00 64.32 H new ATOM 0 HG11 VAL A 44 -1.359 7.451 3.151 1.00 51.34 H new ATOM 0 HG12 VAL A 44 -1.428 5.770 3.730 1.00 51.34 H new ATOM 0 HG13 VAL A 44 0.087 6.418 3.059 1.00 51.34 H new ATOM 0 HG21 VAL A 44 -1.341 7.980 0.751 1.00 64.32 H new ATOM 0 HG22 VAL A 44 0.132 7.021 0.477 1.00 64.32 H new ATOM 0 HG23 VAL A 44 -1.332 6.696 -0.481 1.00 64.32 H new ATOM 671 N ILE A 45 -2.151 2.765 0.027 1.00 71.45 N ATOM 672 CA ILE A 45 -2.674 2.053 -1.150 1.00 5.01 C ATOM 673 C ILE A 45 -4.177 2.328 -1.291 1.00 25.30 C ATOM 674 O ILE A 45 -4.918 2.281 -0.301 1.00 0.10 O ATOM 675 CB ILE A 45 -2.439 0.498 -1.033 1.00 14.31 C ATOM 676 CG1 ILE A 45 -0.933 0.182 -0.794 1.00 24.41 C ATOM 677 CG2 ILE A 45 -2.976 -0.264 -2.277 1.00 64.23 C ATOM 678 CD1 ILE A 45 -0.629 -1.287 -0.549 1.00 74.23 C ATOM 0 H ILE A 45 -2.375 2.311 0.912 1.00 71.45 H new ATOM 0 HA ILE A 45 -2.140 2.416 -2.028 1.00 5.01 H new ATOM 0 HB ILE A 45 -3.005 0.147 -0.170 1.00 14.31 H new ATOM 0 HG12 ILE A 45 -0.362 0.519 -1.659 1.00 24.41 H new ATOM 0 HG13 ILE A 45 -0.585 0.760 0.062 1.00 24.41 H new ATOM 0 HG21 ILE A 45 -2.794 -1.332 -2.156 1.00 64.23 H new ATOM 0 HG22 ILE A 45 -4.047 -0.087 -2.378 1.00 64.23 H new ATOM 0 HG23 ILE A 45 -2.464 0.092 -3.171 1.00 64.23 H new ATOM 0 HD11 ILE A 45 0.442 -1.416 -0.393 1.00 74.23 H new ATOM 0 HD12 ILE A 45 -1.168 -1.628 0.335 1.00 74.23 H new ATOM 0 HD13 ILE A 45 -0.942 -1.872 -1.413 1.00 74.23 H new ATOM 690 N TRP A 46 -4.605 2.630 -2.526 1.00 64.05 N ATOM 691 CA TRP A 46 -6.021 2.703 -2.897 1.00 2.53 C ATOM 692 C TRP A 46 -6.424 1.369 -3.516 1.00 74.43 C ATOM 693 O TRP A 46 -5.716 0.859 -4.407 1.00 34.23 O ATOM 694 CB TRP A 46 -6.268 3.843 -3.912 1.00 4.34 C ATOM 695 CG TRP A 46 -6.129 5.223 -3.338 1.00 71.01 C ATOM 696 CD1 TRP A 46 -4.972 5.900 -3.068 1.00 33.32 C ATOM 697 CD2 TRP A 46 -7.202 6.103 -2.995 1.00 32.34 C ATOM 698 NE1 TRP A 46 -5.263 7.138 -2.566 1.00 24.02 N ATOM 699 CE2 TRP A 46 -6.630 7.288 -2.512 1.00 10.11 C ATOM 700 CE3 TRP A 46 -8.595 5.992 -3.047 1.00 70.13 C ATOM 701 CZ2 TRP A 46 -7.400 8.366 -2.088 1.00 54.33 C ATOM 702 CZ3 TRP A 46 -9.362 7.058 -2.625 1.00 31.33 C ATOM 703 CH2 TRP A 46 -8.764 8.236 -2.153 1.00 34.01 C ATOM 0 H TRP A 46 -3.971 2.832 -3.299 1.00 64.05 H new ATOM 0 HA TRP A 46 -6.617 2.909 -2.008 1.00 2.53 H new ATOM 0 HB2 TRP A 46 -5.567 3.734 -4.740 1.00 4.34 H new ATOM 0 HB3 TRP A 46 -7.270 3.734 -4.326 1.00 4.34 H new ATOM 0 HD1 TRP A 46 -3.976 5.514 -3.228 1.00 33.32 H new ATOM 0 HE1 TRP A 46 -4.578 7.837 -2.278 1.00 24.02 H new ATOM 0 HE3 TRP A 46 -9.062 5.088 -3.411 1.00 70.13 H new ATOM 0 HZ2 TRP A 46 -6.941 9.272 -1.721 1.00 54.33 H new ATOM 0 HZ3 TRP A 46 -10.439 6.985 -2.658 1.00 31.33 H new ATOM 0 HH2 TRP A 46 -9.390 9.057 -1.835 1.00 34.01 H new ATOM 714 N THR A 47 -7.532 0.793 -3.033 1.00 44.32 N ATOM 715 CA THR A 47 -8.157 -0.376 -3.677 1.00 14.42 C ATOM 716 C THR A 47 -9.084 0.093 -4.821 1.00 14.54 C ATOM 717 O THR A 47 -9.340 1.298 -4.959 1.00 63.44 O ATOM 718 CB THR A 47 -8.959 -1.251 -2.652 1.00 3.23 C ATOM 719 OG1 THR A 47 -10.028 -0.486 -2.070 1.00 4.21 O ATOM 720 CG2 THR A 47 -8.046 -1.805 -1.534 1.00 73.04 C ATOM 0 H THR A 47 -8.017 1.116 -2.196 1.00 44.32 H new ATOM 0 HA THR A 47 -7.361 -1.000 -4.083 1.00 14.42 H new ATOM 0 HB THR A 47 -9.373 -2.097 -3.200 1.00 3.23 H new ATOM 0 HG1 THR A 47 -10.521 -1.045 -1.434 1.00 4.21 H new ATOM 0 HG21 THR A 47 -8.639 -2.406 -0.844 1.00 73.04 H new ATOM 0 HG22 THR A 47 -7.265 -2.424 -1.975 1.00 73.04 H new ATOM 0 HG23 THR A 47 -7.589 -0.976 -0.993 1.00 73.04 H new ATOM 728 N LYS A 48 -9.556 -0.859 -5.659 1.00 2.30 N ATOM 729 CA LYS A 48 -10.578 -0.587 -6.710 1.00 50.33 C ATOM 730 C LYS A 48 -11.933 -0.194 -6.063 1.00 50.02 C ATOM 731 O LYS A 48 -12.779 0.448 -6.688 1.00 33.45 O ATOM 732 CB LYS A 48 -10.702 -1.811 -7.693 1.00 22.11 C ATOM 733 CG LYS A 48 -11.150 -3.187 -7.092 1.00 40.50 C ATOM 734 CD LYS A 48 -12.684 -3.376 -6.969 1.00 74.50 C ATOM 735 CE LYS A 48 -13.425 -3.418 -8.323 1.00 44.35 C ATOM 736 NZ LYS A 48 -13.023 -4.586 -9.160 1.00 64.42 N ATOM 0 H LYS A 48 -9.246 -1.830 -5.631 1.00 2.30 H new ATOM 0 HA LYS A 48 -10.257 0.265 -7.310 1.00 50.33 H new ATOM 0 HB2 LYS A 48 -11.410 -1.541 -8.477 1.00 22.11 H new ATOM 0 HB3 LYS A 48 -9.734 -1.954 -8.173 1.00 22.11 H new ATOM 0 HG2 LYS A 48 -10.749 -3.987 -7.714 1.00 40.50 H new ATOM 0 HG3 LYS A 48 -10.704 -3.298 -6.103 1.00 40.50 H new ATOM 0 HD2 LYS A 48 -12.883 -4.302 -6.429 1.00 74.50 H new ATOM 0 HD3 LYS A 48 -13.092 -2.563 -6.369 1.00 74.50 H new ATOM 0 HE2 LYS A 48 -14.500 -3.456 -8.144 1.00 44.35 H new ATOM 0 HE3 LYS A 48 -13.226 -2.497 -8.871 1.00 44.35 H new ATOM 0 HZ1 LYS A 48 -13.585 -4.596 -10.035 1.00 64.42 H new ATOM 0 HZ2 LYS A 48 -12.013 -4.511 -9.398 1.00 64.42 H new ATOM 0 HZ3 LYS A 48 -13.190 -5.466 -8.631 1.00 64.42 H new ATOM 750 N MET A 49 -12.095 -0.591 -4.788 1.00 12.45 N ATOM 751 CA MET A 49 -13.237 -0.218 -3.926 1.00 25.32 C ATOM 752 C MET A 49 -12.990 1.157 -3.241 1.00 64.50 C ATOM 753 O MET A 49 -13.807 1.612 -2.437 1.00 30.31 O ATOM 754 CB MET A 49 -13.447 -1.354 -2.884 1.00 42.40 C ATOM 755 CG MET A 49 -13.864 -2.693 -3.512 1.00 3.21 C ATOM 756 SD MET A 49 -13.749 -4.089 -2.372 1.00 71.53 S ATOM 757 CE MET A 49 -11.975 -4.308 -2.235 1.00 43.33 C ATOM 0 H MET A 49 -11.422 -1.194 -4.315 1.00 12.45 H new ATOM 0 HA MET A 49 -14.141 -0.106 -4.525 1.00 25.32 H new ATOM 0 HB2 MET A 49 -12.523 -1.497 -2.323 1.00 42.40 H new ATOM 0 HB3 MET A 49 -14.209 -1.044 -2.169 1.00 42.40 H new ATOM 0 HG2 MET A 49 -14.889 -2.612 -3.873 1.00 3.21 H new ATOM 0 HG3 MET A 49 -13.235 -2.890 -4.380 1.00 3.21 H new ATOM 0 HE1 MET A 49 -11.762 -5.264 -1.756 1.00 43.33 H new ATOM 0 HE2 MET A 49 -11.529 -4.293 -3.229 1.00 43.33 H new ATOM 0 HE3 MET A 49 -11.554 -3.501 -1.636 1.00 43.33 H new ATOM 767 N LYS A 50 -11.834 1.776 -3.582 1.00 31.44 N ATOM 768 CA LYS A 50 -11.438 3.146 -3.195 1.00 70.04 C ATOM 769 C LYS A 50 -11.285 3.312 -1.676 1.00 50.13 C ATOM 770 O LYS A 50 -11.622 4.358 -1.099 1.00 13.13 O ATOM 771 CB LYS A 50 -12.383 4.198 -3.849 1.00 0.44 C ATOM 772 CG LYS A 50 -12.339 4.185 -5.398 1.00 14.44 C ATOM 773 CD LYS A 50 -10.914 4.480 -5.954 1.00 1.35 C ATOM 774 CE LYS A 50 -10.817 4.314 -7.480 1.00 20.43 C ATOM 775 NZ LYS A 50 -11.755 5.213 -8.213 1.00 31.40 N ATOM 0 H LYS A 50 -11.128 1.315 -4.156 1.00 31.44 H new ATOM 0 HA LYS A 50 -10.440 3.331 -3.591 1.00 70.04 H new ATOM 0 HB2 LYS A 50 -13.405 4.011 -3.520 1.00 0.44 H new ATOM 0 HB3 LYS A 50 -12.110 5.192 -3.493 1.00 0.44 H new ATOM 0 HG2 LYS A 50 -12.673 3.213 -5.760 1.00 14.44 H new ATOM 0 HG3 LYS A 50 -13.038 4.927 -5.785 1.00 14.44 H new ATOM 0 HD2 LYS A 50 -10.629 5.497 -5.686 1.00 1.35 H new ATOM 0 HD3 LYS A 50 -10.198 3.812 -5.475 1.00 1.35 H new ATOM 0 HE2 LYS A 50 -9.796 4.520 -7.801 1.00 20.43 H new ATOM 0 HE3 LYS A 50 -11.031 3.278 -7.744 1.00 20.43 H new ATOM 0 HZ1 LYS A 50 -11.627 5.087 -9.237 1.00 31.40 H new ATOM 0 HZ2 LYS A 50 -12.735 4.977 -7.955 1.00 31.40 H new ATOM 0 HZ3 LYS A 50 -11.558 6.202 -7.958 1.00 31.40 H new ATOM 789 N LYS A 51 -10.735 2.261 -1.056 1.00 11.42 N ATOM 790 CA LYS A 51 -10.328 2.268 0.351 1.00 22.03 C ATOM 791 C LYS A 51 -8.860 2.717 0.458 1.00 20.11 C ATOM 792 O LYS A 51 -8.011 2.252 -0.320 1.00 63.42 O ATOM 793 CB LYS A 51 -10.491 0.862 0.983 1.00 12.51 C ATOM 794 CG LYS A 51 -10.107 0.799 2.487 1.00 0.04 C ATOM 795 CD LYS A 51 -10.212 -0.623 3.077 1.00 13.31 C ATOM 796 CE LYS A 51 -11.633 -1.198 2.981 1.00 62.02 C ATOM 797 NZ LYS A 51 -12.650 -0.306 3.606 1.00 44.23 N ATOM 0 H LYS A 51 -10.559 1.372 -1.524 1.00 11.42 H new ATOM 0 HA LYS A 51 -10.968 2.964 0.893 1.00 22.03 H new ATOM 0 HB2 LYS A 51 -11.526 0.541 0.869 1.00 12.51 H new ATOM 0 HB3 LYS A 51 -9.875 0.153 0.431 1.00 12.51 H new ATOM 0 HG2 LYS A 51 -9.087 1.164 2.612 1.00 0.04 H new ATOM 0 HG3 LYS A 51 -10.756 1.469 3.050 1.00 0.04 H new ATOM 0 HD2 LYS A 51 -9.521 -1.282 2.552 1.00 13.31 H new ATOM 0 HD3 LYS A 51 -9.902 -0.603 4.122 1.00 13.31 H new ATOM 0 HE2 LYS A 51 -11.888 -1.357 1.933 1.00 62.02 H new ATOM 0 HE3 LYS A 51 -11.661 -2.173 3.467 1.00 62.02 H new ATOM 0 HZ1 LYS A 51 -13.571 -0.788 3.622 1.00 44.23 H new ATOM 0 HZ2 LYS A 51 -12.361 -0.078 4.579 1.00 44.23 H new ATOM 0 HZ3 LYS A 51 -12.728 0.572 3.054 1.00 44.23 H new ATOM 811 N VAL A 52 -8.585 3.610 1.429 1.00 31.23 N ATOM 812 CA VAL A 52 -7.231 4.101 1.730 1.00 63.05 C ATOM 813 C VAL A 52 -6.678 3.302 2.920 1.00 51.34 C ATOM 814 O VAL A 52 -7.235 3.364 4.023 1.00 62.23 O ATOM 815 CB VAL A 52 -7.223 5.640 2.081 1.00 1.24 C ATOM 816 CG1 VAL A 52 -5.771 6.176 2.237 1.00 51.20 C ATOM 817 CG2 VAL A 52 -8.002 6.455 1.024 1.00 73.45 C ATOM 0 H VAL A 52 -9.304 4.012 2.030 1.00 31.23 H new ATOM 0 HA VAL A 52 -6.610 3.966 0.844 1.00 63.05 H new ATOM 0 HB VAL A 52 -7.727 5.763 3.039 1.00 1.24 H new ATOM 0 HG11 VAL A 52 -5.799 7.239 2.479 1.00 51.20 H new ATOM 0 HG12 VAL A 52 -5.268 5.635 3.038 1.00 51.20 H new ATOM 0 HG13 VAL A 52 -5.227 6.031 1.304 1.00 51.20 H new ATOM 0 HG21 VAL A 52 -7.980 7.512 1.291 1.00 73.45 H new ATOM 0 HG22 VAL A 52 -7.540 6.318 0.046 1.00 73.45 H new ATOM 0 HG23 VAL A 52 -9.036 6.111 0.989 1.00 73.45 H new ATOM 827 N ILE A 53 -5.605 2.535 2.691 1.00 70.03 N ATOM 828 CA ILE A 53 -4.921 1.752 3.752 1.00 1.22 C ATOM 829 C ILE A 53 -3.472 2.226 3.882 1.00 14.52 C ATOM 830 O ILE A 53 -2.874 2.657 2.898 1.00 11.22 O ATOM 831 CB ILE A 53 -4.956 0.192 3.483 1.00 24.51 C ATOM 832 CG1 ILE A 53 -4.303 -0.173 2.110 1.00 52.10 C ATOM 833 CG2 ILE A 53 -6.403 -0.355 3.569 1.00 3.44 C ATOM 834 CD1 ILE A 53 -4.137 -1.657 1.856 1.00 61.32 C ATOM 0 H ILE A 53 -5.180 2.433 1.770 1.00 70.03 H new ATOM 0 HA ILE A 53 -5.462 1.925 4.683 1.00 1.22 H new ATOM 0 HB ILE A 53 -4.364 -0.285 4.264 1.00 24.51 H new ATOM 0 HG12 ILE A 53 -4.911 0.252 1.311 1.00 52.10 H new ATOM 0 HG13 ILE A 53 -3.324 0.302 2.052 1.00 52.10 H new ATOM 0 HG21 ILE A 53 -6.398 -1.429 3.380 1.00 3.44 H new ATOM 0 HG22 ILE A 53 -6.806 -0.163 4.563 1.00 3.44 H new ATOM 0 HG23 ILE A 53 -7.025 0.142 2.824 1.00 3.44 H new ATOM 0 HD11 ILE A 53 -3.676 -1.810 0.880 1.00 61.32 H new ATOM 0 HD12 ILE A 53 -3.502 -2.090 2.629 1.00 61.32 H new ATOM 0 HD13 ILE A 53 -5.113 -2.141 1.876 1.00 61.32 H new ATOM 846 N CYS A 54 -2.911 2.146 5.097 1.00 70.44 N ATOM 847 CA CYS A 54 -1.513 2.522 5.371 1.00 34.03 C ATOM 848 C CYS A 54 -0.724 1.282 5.799 1.00 63.13 C ATOM 849 O CYS A 54 -1.058 0.642 6.803 1.00 54.45 O ATOM 850 CB CYS A 54 -1.455 3.612 6.454 1.00 32.44 C ATOM 851 SG CYS A 54 -2.171 5.199 5.928 1.00 60.41 S ATOM 0 H CYS A 54 -3.414 1.818 5.921 1.00 70.44 H new ATOM 0 HA CYS A 54 -1.063 2.927 4.464 1.00 34.03 H new ATOM 0 HB2 CYS A 54 -1.983 3.260 7.340 1.00 32.44 H new ATOM 0 HB3 CYS A 54 -0.416 3.770 6.744 1.00 32.44 H new ATOM 856 N VAL A 55 0.295 0.920 5.008 1.00 72.34 N ATOM 857 CA VAL A 55 1.189 -0.216 5.277 1.00 4.13 C ATOM 858 C VAL A 55 2.638 0.246 5.117 1.00 30.13 C ATOM 859 O VAL A 55 2.913 1.207 4.391 1.00 14.32 O ATOM 860 CB VAL A 55 0.896 -1.435 4.316 1.00 44.23 C ATOM 861 CG1 VAL A 55 -0.530 -1.977 4.527 1.00 11.43 C ATOM 862 CG2 VAL A 55 1.126 -1.064 2.832 1.00 2.14 C ATOM 0 H VAL A 55 0.526 1.417 4.148 1.00 72.34 H new ATOM 0 HA VAL A 55 1.014 -0.561 6.296 1.00 4.13 H new ATOM 0 HB VAL A 55 1.604 -2.224 4.572 1.00 44.23 H new ATOM 0 HG11 VAL A 55 -0.704 -2.815 3.853 1.00 11.43 H new ATOM 0 HG12 VAL A 55 -0.643 -2.311 5.558 1.00 11.43 H new ATOM 0 HG13 VAL A 55 -1.253 -1.188 4.320 1.00 11.43 H new ATOM 0 HG21 VAL A 55 0.914 -1.929 2.204 1.00 2.14 H new ATOM 0 HG22 VAL A 55 0.464 -0.243 2.555 1.00 2.14 H new ATOM 0 HG23 VAL A 55 2.162 -0.758 2.690 1.00 2.14 H new ATOM 872 N ASN A 56 3.559 -0.431 5.800 1.00 23.44 N ATOM 873 CA ASN A 56 4.994 -0.119 5.730 1.00 10.53 C ATOM 874 C ASN A 56 5.603 -0.664 4.416 1.00 30.12 C ATOM 875 O ASN A 56 5.151 -1.706 3.915 1.00 71.52 O ATOM 876 CB ASN A 56 5.715 -0.710 6.971 1.00 14.12 C ATOM 877 CG ASN A 56 5.276 -0.094 8.310 1.00 33.31 C ATOM 878 OD1 ASN A 56 5.260 -0.774 9.334 1.00 21.04 O ATOM 879 ND2 ASN A 56 4.933 1.194 8.333 1.00 12.23 N ATOM 0 H ASN A 56 3.337 -1.211 6.418 1.00 23.44 H new ATOM 0 HA ASN A 56 5.129 0.963 5.732 1.00 10.53 H new ATOM 0 HB2 ASN A 56 5.537 -1.785 7.003 1.00 14.12 H new ATOM 0 HB3 ASN A 56 6.789 -0.569 6.854 1.00 14.12 H new ATOM 0 HD21 ASN A 56 4.651 1.631 9.210 1.00 12.23 H new ATOM 0 HD22 ASN A 56 4.952 1.742 7.473 1.00 12.23 H new ATOM 886 N PRO A 57 6.653 0.021 3.834 1.00 43.22 N ATOM 887 CA PRO A 57 7.274 -0.394 2.543 1.00 33.53 C ATOM 888 C PRO A 57 7.970 -1.769 2.621 1.00 21.10 C ATOM 889 O PRO A 57 8.308 -2.351 1.599 1.00 64.01 O ATOM 890 CB PRO A 57 8.294 0.745 2.245 1.00 51.35 C ATOM 891 CG PRO A 57 8.609 1.330 3.595 1.00 64.31 C ATOM 892 CD PRO A 57 7.308 1.253 4.374 1.00 62.53 C ATOM 0 HA PRO A 57 6.528 -0.522 1.759 1.00 33.53 H new ATOM 0 HB2 PRO A 57 9.191 0.358 1.761 1.00 51.35 H new ATOM 0 HB3 PRO A 57 7.869 1.494 1.577 1.00 51.35 H new ATOM 0 HG2 PRO A 57 9.400 0.769 4.093 1.00 64.31 H new ATOM 0 HG3 PRO A 57 8.955 2.360 3.507 1.00 64.31 H new ATOM 0 HD2 PRO A 57 7.486 1.176 5.447 1.00 62.53 H new ATOM 0 HD3 PRO A 57 6.692 2.138 4.216 1.00 62.53 H new ATOM 900 N ARG A 58 8.180 -2.269 3.853 1.00 21.24 N ATOM 901 CA ARG A 58 8.916 -3.518 4.114 1.00 71.53 C ATOM 902 C ARG A 58 7.979 -4.654 4.547 1.00 71.24 C ATOM 903 O ARG A 58 8.434 -5.659 5.119 1.00 54.32 O ATOM 904 CB ARG A 58 10.011 -3.247 5.185 1.00 41.12 C ATOM 905 CG ARG A 58 11.030 -2.155 4.776 1.00 33.11 C ATOM 906 CD ARG A 58 11.959 -2.584 3.614 1.00 61.31 C ATOM 907 NE ARG A 58 12.538 -1.422 2.913 1.00 34.43 N ATOM 908 CZ ARG A 58 12.147 -0.982 1.710 1.00 12.41 C ATOM 909 NH1 ARG A 58 11.163 -1.590 1.042 1.00 15.31 N ATOM 910 NH2 ARG A 58 12.749 0.064 1.175 1.00 63.20 N ATOM 0 H ARG A 58 7.841 -1.814 4.700 1.00 21.24 H new ATOM 0 HA ARG A 58 9.390 -3.847 3.189 1.00 71.53 H new ATOM 0 HB2 ARG A 58 9.529 -2.950 6.117 1.00 41.12 H new ATOM 0 HB3 ARG A 58 10.547 -4.174 5.385 1.00 41.12 H new ATOM 0 HG2 ARG A 58 10.489 -1.255 4.485 1.00 33.11 H new ATOM 0 HG3 ARG A 58 11.640 -1.895 5.641 1.00 33.11 H new ATOM 0 HD2 ARG A 58 12.762 -3.210 4.004 1.00 61.31 H new ATOM 0 HD3 ARG A 58 11.397 -3.192 2.905 1.00 61.31 H new ATOM 0 HE ARG A 58 13.292 -0.917 3.379 1.00 34.43 H new ATOM 0 HH11 ARG A 58 10.697 -2.402 1.447 1.00 15.31 H new ATOM 0 HH12 ARG A 58 10.877 -1.242 0.127 1.00 15.31 H new ATOM 0 HH21 ARG A 58 13.505 0.530 1.677 1.00 63.20 H new ATOM 0 HH22 ARG A 58 12.458 0.407 0.259 1.00 63.20 H new ATOM 924 N ALA A 59 6.670 -4.497 4.264 1.00 52.13 N ATOM 925 CA ALA A 59 5.707 -5.607 4.382 1.00 35.31 C ATOM 926 C ALA A 59 6.061 -6.658 3.305 1.00 55.33 C ATOM 927 O ALA A 59 6.144 -6.324 2.120 1.00 53.11 O ATOM 928 CB ALA A 59 4.258 -5.100 4.246 1.00 2.32 C ATOM 0 H ALA A 59 6.259 -3.617 3.954 1.00 52.13 H new ATOM 0 HA ALA A 59 5.773 -6.066 5.369 1.00 35.31 H new ATOM 0 HB1 ALA A 59 3.569 -5.940 4.337 1.00 2.32 H new ATOM 0 HB2 ALA A 59 4.051 -4.374 5.032 1.00 2.32 H new ATOM 0 HB3 ALA A 59 4.128 -4.627 3.272 1.00 2.32 H new ATOM 934 N LYS A 60 6.310 -7.907 3.747 1.00 54.33 N ATOM 935 CA LYS A 60 6.927 -8.973 2.926 1.00 10.41 C ATOM 936 C LYS A 60 6.142 -9.235 1.628 1.00 33.30 C ATOM 937 O LYS A 60 6.743 -9.339 0.563 1.00 22.51 O ATOM 938 CB LYS A 60 7.072 -10.278 3.757 1.00 4.24 C ATOM 939 CG LYS A 60 7.830 -11.425 3.037 1.00 51.43 C ATOM 940 CD LYS A 60 8.022 -12.663 3.941 1.00 21.30 C ATOM 941 CE LYS A 60 8.772 -13.810 3.243 1.00 50.51 C ATOM 942 NZ LYS A 60 10.132 -13.412 2.798 1.00 14.23 N ATOM 0 H LYS A 60 6.086 -8.209 4.695 1.00 54.33 H new ATOM 0 HA LYS A 60 7.919 -8.628 2.633 1.00 10.41 H new ATOM 0 HB2 LYS A 60 7.592 -10.045 4.686 1.00 4.24 H new ATOM 0 HB3 LYS A 60 6.077 -10.632 4.028 1.00 4.24 H new ATOM 0 HG2 LYS A 60 7.280 -11.714 2.142 1.00 51.43 H new ATOM 0 HG3 LYS A 60 8.805 -11.063 2.709 1.00 51.43 H new ATOM 0 HD2 LYS A 60 8.571 -12.370 4.836 1.00 21.30 H new ATOM 0 HD3 LYS A 60 7.046 -13.021 4.268 1.00 21.30 H new ATOM 0 HE2 LYS A 60 8.850 -14.657 3.925 1.00 50.51 H new ATOM 0 HE3 LYS A 60 8.195 -14.146 2.381 1.00 50.51 H new ATOM 0 HZ1 LYS A 60 10.639 -14.247 2.442 1.00 14.23 H new ATOM 0 HZ2 LYS A 60 10.056 -12.704 2.040 1.00 14.23 H new ATOM 0 HZ3 LYS A 60 10.655 -13.006 3.600 1.00 14.23 H new ATOM 956 N TRP A 61 4.798 -9.309 1.732 1.00 4.22 N ATOM 957 CA TRP A 61 3.915 -9.519 0.566 1.00 14.51 C ATOM 958 C TRP A 61 3.999 -8.330 -0.418 1.00 71.54 C ATOM 959 O TRP A 61 3.986 -8.522 -1.640 1.00 12.15 O ATOM 960 CB TRP A 61 2.443 -9.772 1.014 1.00 41.41 C ATOM 961 CG TRP A 61 1.798 -8.627 1.778 1.00 51.24 C ATOM 962 CD1 TRP A 61 1.868 -8.396 3.126 1.00 74.14 C ATOM 963 CD2 TRP A 61 0.988 -7.558 1.236 1.00 51.34 C ATOM 964 NE1 TRP A 61 1.170 -7.261 3.448 1.00 12.21 N ATOM 965 CE2 TRP A 61 0.622 -6.730 2.309 1.00 42.23 C ATOM 966 CE3 TRP A 61 0.544 -7.230 -0.049 1.00 20.22 C ATOM 967 CZ2 TRP A 61 -0.153 -5.589 2.140 1.00 21.02 C ATOM 968 CZ3 TRP A 61 -0.229 -6.093 -0.220 1.00 43.22 C ATOM 969 CH2 TRP A 61 -0.572 -5.286 0.874 1.00 42.34 C ATOM 0 H TRP A 61 4.299 -9.226 2.618 1.00 4.22 H new ATOM 0 HA TRP A 61 4.262 -10.410 0.043 1.00 14.51 H new ATOM 0 HB2 TRP A 61 1.841 -9.983 0.130 1.00 41.41 H new ATOM 0 HB3 TRP A 61 2.417 -10.665 1.638 1.00 41.41 H new ATOM 0 HD1 TRP A 61 2.397 -9.018 3.833 1.00 74.14 H new ATOM 0 HE1 TRP A 61 1.074 -6.873 4.386 1.00 12.21 H new ATOM 0 HE3 TRP A 61 0.799 -7.853 -0.894 1.00 20.22 H new ATOM 0 HZ2 TRP A 61 -0.415 -4.963 2.980 1.00 21.02 H new ATOM 0 HZ3 TRP A 61 -0.572 -5.825 -1.208 1.00 43.22 H new ATOM 0 HH2 TRP A 61 -1.179 -4.407 0.714 1.00 42.34 H new ATOM 980 N LEU A 62 4.102 -7.104 0.140 1.00 0.11 N ATOM 981 CA LEU A 62 4.137 -5.856 -0.639 1.00 51.53 C ATOM 982 C LEU A 62 5.419 -5.765 -1.472 1.00 10.31 C ATOM 983 O LEU A 62 5.397 -5.212 -2.562 1.00 12.14 O ATOM 984 CB LEU A 62 4.038 -4.627 0.295 1.00 14.23 C ATOM 985 CG LEU A 62 3.997 -3.219 -0.404 1.00 60.12 C ATOM 986 CD1 LEU A 62 2.682 -3.012 -1.180 1.00 63.15 C ATOM 987 CD2 LEU A 62 4.235 -2.085 0.605 1.00 43.53 C ATOM 0 H LEU A 62 4.163 -6.956 1.147 1.00 0.11 H new ATOM 0 HA LEU A 62 3.280 -5.863 -1.313 1.00 51.53 H new ATOM 0 HB2 LEU A 62 3.140 -4.732 0.904 1.00 14.23 H new ATOM 0 HB3 LEU A 62 4.889 -4.646 0.976 1.00 14.23 H new ATOM 0 HG LEU A 62 4.811 -3.191 -1.128 1.00 60.12 H new ATOM 0 HD11 LEU A 62 2.688 -2.029 -1.650 1.00 63.15 H new ATOM 0 HD12 LEU A 62 2.587 -3.781 -1.947 1.00 63.15 H new ATOM 0 HD13 LEU A 62 1.839 -3.080 -0.492 1.00 63.15 H new ATOM 0 HD21 LEU A 62 4.200 -1.126 0.089 1.00 43.53 H new ATOM 0 HD22 LEU A 62 3.461 -2.113 1.372 1.00 43.53 H new ATOM 0 HD23 LEU A 62 5.212 -2.211 1.070 1.00 43.53 H new ATOM 999 N GLN A 63 6.533 -6.309 -0.938 1.00 63.50 N ATOM 1000 CA GLN A 63 7.834 -6.366 -1.649 1.00 72.03 C ATOM 1001 C GLN A 63 7.685 -7.041 -3.028 1.00 3.12 C ATOM 1002 O GLN A 63 8.288 -6.595 -4.017 1.00 42.12 O ATOM 1003 CB GLN A 63 8.888 -7.103 -0.777 1.00 45.24 C ATOM 1004 CG GLN A 63 9.356 -6.311 0.467 1.00 22.15 C ATOM 1005 CD GLN A 63 10.203 -5.077 0.105 1.00 0.23 C ATOM 1006 OE1 GLN A 63 9.690 -3.982 -0.109 1.00 2.43 O ATOM 1007 NE2 GLN A 63 11.511 -5.254 0.030 1.00 50.45 N ATOM 0 H GLN A 63 6.559 -6.721 -0.005 1.00 63.50 H new ATOM 0 HA GLN A 63 8.179 -5.346 -1.820 1.00 72.03 H new ATOM 0 HB2 GLN A 63 8.469 -8.055 -0.450 1.00 45.24 H new ATOM 0 HB3 GLN A 63 9.756 -7.332 -1.395 1.00 45.24 H new ATOM 0 HG2 GLN A 63 8.484 -5.993 1.038 1.00 22.15 H new ATOM 0 HG3 GLN A 63 9.938 -6.969 1.113 1.00 22.15 H new ATOM 0 HE21 GLN A 63 11.912 -6.174 0.212 1.00 50.45 H new ATOM 0 HE22 GLN A 63 12.119 -4.471 -0.210 1.00 50.45 H new ATOM 1016 N ARG A 64 6.847 -8.091 -3.084 1.00 54.44 N ATOM 1017 CA ARG A 64 6.547 -8.823 -4.330 1.00 73.04 C ATOM 1018 C ARG A 64 5.779 -7.918 -5.312 1.00 33.40 C ATOM 1019 O ARG A 64 6.029 -7.963 -6.515 1.00 41.02 O ATOM 1020 CB ARG A 64 5.750 -10.134 -4.058 1.00 5.51 C ATOM 1021 CG ARG A 64 6.562 -11.290 -3.413 1.00 11.31 C ATOM 1022 CD ARG A 64 7.037 -11.005 -1.983 1.00 54.24 C ATOM 1023 NE ARG A 64 7.787 -12.135 -1.401 1.00 14.41 N ATOM 1024 CZ ARG A 64 7.298 -13.022 -0.526 1.00 14.31 C ATOM 1025 NH1 ARG A 64 6.041 -12.941 -0.090 1.00 12.31 N ATOM 1026 NH2 ARG A 64 8.074 -14.000 -0.095 1.00 1.51 N ATOM 0 H ARG A 64 6.358 -8.457 -2.267 1.00 54.44 H new ATOM 0 HA ARG A 64 7.498 -9.108 -4.780 1.00 73.04 H new ATOM 0 HB2 ARG A 64 4.908 -9.898 -3.407 1.00 5.51 H new ATOM 0 HB3 ARG A 64 5.334 -10.488 -5.001 1.00 5.51 H new ATOM 0 HG2 ARG A 64 5.948 -12.191 -3.407 1.00 11.31 H new ATOM 0 HG3 ARG A 64 7.431 -11.501 -4.037 1.00 11.31 H new ATOM 0 HD2 ARG A 64 7.668 -10.116 -1.984 1.00 54.24 H new ATOM 0 HD3 ARG A 64 6.175 -10.783 -1.354 1.00 54.24 H new ATOM 0 HE ARG A 64 8.759 -12.250 -1.690 1.00 14.41 H new ATOM 0 HH11 ARG A 64 5.433 -12.193 -0.423 1.00 12.31 H new ATOM 0 HH12 ARG A 64 5.687 -13.627 0.577 1.00 12.31 H new ATOM 0 HH21 ARG A 64 9.035 -14.073 -0.429 1.00 1.51 H new ATOM 0 HH22 ARG A 64 7.712 -14.682 0.572 1.00 1.51 H new ATOM 1040 N LEU A 65 4.867 -7.085 -4.772 1.00 72.44 N ATOM 1041 CA LEU A 65 4.083 -6.100 -5.557 1.00 25.23 C ATOM 1042 C LEU A 65 5.028 -5.016 -6.140 1.00 12.42 C ATOM 1043 O LEU A 65 4.897 -4.624 -7.304 1.00 11.24 O ATOM 1044 CB LEU A 65 2.978 -5.421 -4.667 1.00 44.35 C ATOM 1045 CG LEU A 65 1.602 -6.157 -4.463 1.00 54.13 C ATOM 1046 CD1 LEU A 65 0.803 -6.253 -5.777 1.00 73.44 C ATOM 1047 CD2 LEU A 65 1.759 -7.542 -3.799 1.00 31.33 C ATOM 0 H LEU A 65 4.650 -7.074 -3.775 1.00 72.44 H new ATOM 0 HA LEU A 65 3.590 -6.629 -6.373 1.00 25.23 H new ATOM 0 HB2 LEU A 65 3.409 -5.251 -3.680 1.00 44.35 H new ATOM 0 HB3 LEU A 65 2.767 -4.441 -5.096 1.00 44.35 H new ATOM 0 HG LEU A 65 1.029 -5.541 -3.771 1.00 54.13 H new ATOM 0 HD11 LEU A 65 -0.140 -6.768 -5.593 1.00 73.44 H new ATOM 0 HD12 LEU A 65 0.601 -5.250 -6.154 1.00 73.44 H new ATOM 0 HD13 LEU A 65 1.382 -6.809 -6.515 1.00 73.44 H new ATOM 0 HD21 LEU A 65 0.778 -8.003 -3.683 1.00 31.33 H new ATOM 0 HD22 LEU A 65 2.387 -8.176 -4.425 1.00 31.33 H new ATOM 0 HD23 LEU A 65 2.223 -7.425 -2.820 1.00 31.33 H new ATOM 1059 N LEU A 66 5.987 -4.569 -5.304 1.00 54.42 N ATOM 1060 CA LEU A 66 6.964 -3.520 -5.648 1.00 14.41 C ATOM 1061 C LEU A 66 8.002 -4.043 -6.666 1.00 11.02 C ATOM 1062 O LEU A 66 8.610 -3.259 -7.402 1.00 72.10 O ATOM 1063 CB LEU A 66 7.666 -3.002 -4.359 1.00 51.51 C ATOM 1064 CG LEU A 66 6.729 -2.382 -3.265 1.00 23.21 C ATOM 1065 CD1 LEU A 66 7.507 -2.026 -1.980 1.00 62.01 C ATOM 1066 CD2 LEU A 66 5.957 -1.155 -3.798 1.00 73.30 C ATOM 0 H LEU A 66 6.105 -4.933 -4.358 1.00 54.42 H new ATOM 0 HA LEU A 66 6.432 -2.690 -6.114 1.00 14.41 H new ATOM 0 HB2 LEU A 66 8.215 -3.830 -3.911 1.00 51.51 H new ATOM 0 HB3 LEU A 66 8.401 -2.251 -4.647 1.00 51.51 H new ATOM 0 HG LEU A 66 5.997 -3.148 -3.009 1.00 23.21 H new ATOM 0 HD11 LEU A 66 6.823 -1.599 -1.247 1.00 62.01 H new ATOM 0 HD12 LEU A 66 7.963 -2.927 -1.569 1.00 62.01 H new ATOM 0 HD13 LEU A 66 8.285 -1.300 -2.215 1.00 62.01 H new ATOM 0 HD21 LEU A 66 5.320 -0.755 -3.009 1.00 73.30 H new ATOM 0 HD22 LEU A 66 6.665 -0.389 -4.115 1.00 73.30 H new ATOM 0 HD23 LEU A 66 5.341 -1.453 -4.646 1.00 73.30 H new ATOM 1078 N ARG A 67 8.213 -5.375 -6.685 1.00 33.22 N ATOM 1079 CA ARG A 67 9.094 -6.034 -7.668 1.00 13.31 C ATOM 1080 C ARG A 67 8.317 -6.287 -8.984 1.00 3.14 C ATOM 1081 O ARG A 67 8.891 -6.184 -10.072 1.00 55.31 O ATOM 1082 CB ARG A 67 9.664 -7.352 -7.049 1.00 33.33 C ATOM 1083 CG ARG A 67 10.895 -7.991 -7.773 1.00 41.34 C ATOM 1084 CD ARG A 67 10.555 -8.809 -9.040 1.00 14.31 C ATOM 1085 NE ARG A 67 9.699 -9.965 -8.725 1.00 53.32 N ATOM 1086 CZ ARG A 67 9.497 -11.035 -9.517 1.00 51.24 C ATOM 1087 NH1 ARG A 67 10.062 -11.121 -10.718 1.00 51.02 N ATOM 1088 NH2 ARG A 67 8.740 -12.026 -9.083 1.00 55.22 N ATOM 0 H ARG A 67 7.780 -6.020 -6.024 1.00 33.22 H new ATOM 0 HA ARG A 67 9.939 -5.390 -7.913 1.00 13.31 H new ATOM 0 HB2 ARG A 67 9.944 -7.149 -6.015 1.00 33.33 H new ATOM 0 HB3 ARG A 67 8.863 -8.091 -7.023 1.00 33.33 H new ATOM 0 HG2 ARG A 67 11.589 -7.196 -8.047 1.00 41.34 H new ATOM 0 HG3 ARG A 67 11.415 -8.640 -7.069 1.00 41.34 H new ATOM 0 HD2 ARG A 67 10.050 -8.168 -9.763 1.00 14.31 H new ATOM 0 HD3 ARG A 67 11.476 -9.155 -9.509 1.00 14.31 H new ATOM 0 HE ARG A 67 9.216 -9.954 -7.827 1.00 53.32 H new ATOM 0 HH11 ARG A 67 10.661 -10.368 -11.055 1.00 51.02 H new ATOM 0 HH12 ARG A 67 9.896 -11.940 -11.302 1.00 51.02 H new ATOM 0 HH21 ARG A 67 8.316 -11.976 -8.157 1.00 55.22 H new ATOM 0 HH22 ARG A 67 8.580 -12.842 -9.674 1.00 55.22 H new ATOM 1102 N HIS A 68 7.012 -6.607 -8.870 1.00 33.23 N ATOM 1103 CA HIS A 68 6.150 -6.909 -10.039 1.00 5.11 C ATOM 1104 C HIS A 68 5.754 -5.630 -10.797 1.00 62.41 C ATOM 1105 O HIS A 68 5.422 -5.695 -11.982 1.00 2.30 O ATOM 1106 CB HIS A 68 4.888 -7.732 -9.625 1.00 53.32 C ATOM 1107 CG HIS A 68 5.175 -9.182 -9.302 1.00 21.01 C ATOM 1108 ND1 HIS A 68 4.755 -9.805 -8.148 1.00 24.54 N ATOM 1109 CD2 HIS A 68 5.841 -10.131 -10.007 1.00 73.15 C ATOM 1110 CE1 HIS A 68 5.142 -11.065 -8.162 1.00 4.43 C ATOM 1111 NE2 HIS A 68 5.804 -11.289 -9.276 1.00 40.24 N ATOM 0 H HIS A 68 6.526 -6.664 -7.975 1.00 33.23 H new ATOM 0 HA HIS A 68 6.738 -7.526 -10.719 1.00 5.11 H new ATOM 0 HB2 HIS A 68 4.429 -7.261 -8.755 1.00 53.32 H new ATOM 0 HB3 HIS A 68 4.158 -7.689 -10.433 1.00 53.32 H new ATOM 0 HD2 HIS A 68 6.314 -9.998 -10.969 1.00 73.15 H new ATOM 0 HE1 HIS A 68 4.948 -11.792 -7.388 1.00 4.43 H new ATOM 0 HE2 HIS A 68 6.221 -12.178 -9.551 1.00 40.24 H new ATOM 1120 N VAL A 69 5.787 -4.462 -10.114 1.00 71.33 N ATOM 1121 CA VAL A 69 5.549 -3.159 -10.775 1.00 23.25 C ATOM 1122 C VAL A 69 6.813 -2.724 -11.563 1.00 34.20 C ATOM 1123 O VAL A 69 6.744 -1.856 -12.431 1.00 1.13 O ATOM 1124 CB VAL A 69 5.088 -2.044 -9.752 1.00 20.24 C ATOM 1125 CG1 VAL A 69 6.259 -1.513 -8.892 1.00 21.21 C ATOM 1126 CG2 VAL A 69 4.339 -0.880 -10.458 1.00 32.22 C ATOM 0 H VAL A 69 5.975 -4.396 -9.114 1.00 71.33 H new ATOM 0 HA VAL A 69 4.727 -3.285 -11.479 1.00 23.25 H new ATOM 0 HB VAL A 69 4.384 -2.526 -9.074 1.00 20.24 H new ATOM 0 HG11 VAL A 69 5.890 -0.750 -8.206 1.00 21.21 H new ATOM 0 HG12 VAL A 69 6.693 -2.334 -8.322 1.00 21.21 H new ATOM 0 HG13 VAL A 69 7.020 -1.080 -9.541 1.00 21.21 H new ATOM 0 HG21 VAL A 69 4.041 -0.137 -9.718 1.00 32.22 H new ATOM 0 HG22 VAL A 69 4.997 -0.416 -11.193 1.00 32.22 H new ATOM 0 HG23 VAL A 69 3.453 -1.269 -10.959 1.00 32.22 H new ATOM 1136 N GLN A 70 7.972 -3.338 -11.237 1.00 52.25 N ATOM 1137 CA GLN A 70 9.196 -3.219 -12.050 1.00 73.13 C ATOM 1138 C GLN A 70 9.044 -4.120 -13.290 1.00 13.11 C ATOM 1139 O GLN A 70 8.523 -5.241 -13.175 1.00 62.13 O ATOM 1140 CB GLN A 70 10.448 -3.619 -11.222 1.00 73.11 C ATOM 1141 CG GLN A 70 11.796 -3.538 -11.982 1.00 63.54 C ATOM 1142 CD GLN A 70 12.127 -2.122 -12.481 1.00 51.32 C ATOM 1143 OE1 GLN A 70 11.790 -1.745 -13.610 1.00 64.33 O ATOM 1144 NE2 GLN A 70 12.766 -1.327 -11.635 1.00 30.24 N ATOM 0 H GLN A 70 8.082 -3.924 -10.410 1.00 52.25 H new ATOM 0 HA GLN A 70 9.334 -2.184 -12.363 1.00 73.13 H new ATOM 0 HB2 GLN A 70 10.505 -2.974 -10.345 1.00 73.11 H new ATOM 0 HB3 GLN A 70 10.314 -4.638 -10.860 1.00 73.11 H new ATOM 0 HG2 GLN A 70 12.596 -3.881 -11.326 1.00 63.54 H new ATOM 0 HG3 GLN A 70 11.767 -4.218 -12.833 1.00 63.54 H new ATOM 0 HE21 GLN A 70 13.029 -1.671 -10.711 1.00 30.24 H new ATOM 0 HE22 GLN A 70 12.995 -0.371 -11.907 1.00 30.24 H new