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 180:sc= 0 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= -0.021 X(o=-0.021,f=-0.021) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.96 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00964) USER MOD Single : A 41 THR OG1 : rot -101:sc= -1.19 USER MOD Single : A 47 THR OG1 : rot -73:sc= 0.608 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 162:sc= -0.0998 (180deg=-0.513) USER MOD Single : A 50 LYS NZ :NH3+ -128:sc= 0.273 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 172:sc= -0.0127 (180deg=-0.102) USER MOD Single : A 56 ASN : amide:sc= -0.982 K(o=-0.98,f=-4.9) USER MOD Single : A 60 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0392) USER MOD Single : A 63 GLN : amide:sc= -0.979 K(o=-0.98,f=-5.6!) USER MOD Single : A 68 HIS : no HD1:sc= -0.0245 X(o=-0.024,f=-0.14) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.252 8.529 7.812 1.00 42.02 N ATOM 209 CA CYS A 13 -3.488 7.080 7.802 1.00 52.22 C ATOM 210 C CYS A 13 -4.542 6.707 8.863 1.00 22.31 C ATOM 211 O CYS A 13 -4.842 7.507 9.761 1.00 55.33 O ATOM 212 CB CYS A 13 -2.155 6.341 8.068 1.00 42.41 C ATOM 213 SG CYS A 13 -2.334 4.570 8.435 1.00 23.44 S ATOM 0 HA CYS A 13 -3.869 6.779 6.826 1.00 52.22 H new ATOM 0 HB2 CYS A 13 -1.511 6.455 7.196 1.00 42.41 H new ATOM 0 HB3 CYS A 13 -1.648 6.823 8.904 1.00 42.41 H new ATOM 218 N SER A 14 -5.102 5.486 8.747 1.00 20.41 N ATOM 219 CA SER A 14 -6.108 4.957 9.687 1.00 55.23 C ATOM 220 C SER A 14 -5.434 4.125 10.797 1.00 43.20 C ATOM 221 O SER A 14 -5.677 4.355 11.990 1.00 74.12 O ATOM 222 CB SER A 14 -7.144 4.107 8.918 1.00 1.02 C ATOM 223 OG SER A 14 -7.716 4.854 7.855 1.00 25.54 O ATOM 0 H SER A 14 -4.868 4.837 7.995 1.00 20.41 H new ATOM 0 HA SER A 14 -6.621 5.793 10.162 1.00 55.23 H new ATOM 0 HB2 SER A 14 -6.665 3.211 8.523 1.00 1.02 H new ATOM 0 HB3 SER A 14 -7.928 3.776 9.599 1.00 1.02 H new ATOM 0 HG SER A 14 -8.368 4.299 7.379 1.00 25.54 H new ATOM 229 N GLY A 15 -4.564 3.179 10.392 1.00 73.52 N ATOM 230 CA GLY A 15 -3.893 2.281 11.337 1.00 73.42 C ATOM 231 C GLY A 15 -3.045 1.220 10.640 1.00 13.03 C ATOM 232 O GLY A 15 -2.129 1.564 9.888 1.00 13.21 O ATOM 0 H GLY A 15 -4.313 3.021 9.416 1.00 73.52 H new ATOM 0 HA2 GLY A 15 -3.259 2.868 12.002 1.00 73.42 H new ATOM 0 HA3 GLY A 15 -4.641 1.791 11.960 1.00 73.42 H new ATOM 236 N VAL A 16 -3.354 -0.064 10.901 1.00 65.31 N ATOM 237 CA VAL A 16 -2.645 -1.235 10.327 1.00 31.12 C ATOM 238 C VAL A 16 -3.663 -2.297 9.871 1.00 14.52 C ATOM 239 O VAL A 16 -4.825 -2.266 10.293 1.00 51.24 O ATOM 240 CB VAL A 16 -1.644 -1.889 11.371 1.00 2.51 C ATOM 241 CG1 VAL A 16 -0.478 -0.934 11.725 1.00 2.22 C ATOM 242 CG2 VAL A 16 -2.389 -2.352 12.654 1.00 14.43 C ATOM 0 H VAL A 16 -4.115 -0.327 11.527 1.00 65.31 H new ATOM 0 HA VAL A 16 -2.066 -0.879 9.475 1.00 31.12 H new ATOM 0 HB VAL A 16 -1.214 -2.769 10.893 1.00 2.51 H new ATOM 0 HG11 VAL A 16 0.184 -1.419 12.442 1.00 2.22 H new ATOM 0 HG12 VAL A 16 0.081 -0.691 10.821 1.00 2.22 H new ATOM 0 HG13 VAL A 16 -0.877 -0.018 12.161 1.00 2.22 H new ATOM 0 HG21 VAL A 16 -1.676 -2.795 13.349 1.00 14.43 H new ATOM 0 HG22 VAL A 16 -2.870 -1.495 13.125 1.00 14.43 H new ATOM 0 HG23 VAL A 16 -3.145 -3.091 12.389 1.00 14.43 H new ATOM 252 N ILE A 17 -3.220 -3.241 9.018 1.00 24.22 N ATOM 253 CA ILE A 17 -4.047 -4.387 8.579 1.00 64.44 C ATOM 254 C ILE A 17 -3.527 -5.702 9.193 1.00 64.43 C ATOM 255 O ILE A 17 -2.338 -5.829 9.502 1.00 1.03 O ATOM 256 CB ILE A 17 -4.199 -4.491 6.992 1.00 1.20 C ATOM 257 CG1 ILE A 17 -2.849 -4.325 6.184 1.00 64.50 C ATOM 258 CG2 ILE A 17 -5.245 -3.463 6.483 1.00 54.11 C ATOM 259 CD1 ILE A 17 -1.814 -5.436 6.332 1.00 72.30 C ATOM 0 H ILE A 17 -2.283 -3.233 8.614 1.00 24.22 H new ATOM 0 HA ILE A 17 -5.054 -4.206 8.954 1.00 64.44 H new ATOM 0 HB ILE A 17 -4.535 -5.510 6.802 1.00 1.20 H new ATOM 0 HG12 ILE A 17 -3.096 -4.231 5.127 1.00 64.50 H new ATOM 0 HG13 ILE A 17 -2.385 -3.387 6.488 1.00 64.50 H new ATOM 0 HG21 ILE A 17 -5.338 -3.545 5.400 1.00 54.11 H new ATOM 0 HG22 ILE A 17 -6.210 -3.666 6.947 1.00 54.11 H new ATOM 0 HG23 ILE A 17 -4.922 -2.455 6.744 1.00 54.11 H new ATOM 0 HD11 ILE A 17 -0.938 -5.200 5.728 1.00 72.30 H new ATOM 0 HD12 ILE A 17 -1.521 -5.523 7.378 1.00 72.30 H new ATOM 0 HD13 ILE A 17 -2.243 -6.380 5.996 1.00 72.30 H new ATOM 271 N SER A 18 -4.449 -6.657 9.387 1.00 31.23 N ATOM 272 CA SER A 18 -4.152 -7.993 9.951 1.00 2.03 C ATOM 273 C SER A 18 -4.297 -9.099 8.887 1.00 72.01 C ATOM 274 O SER A 18 -4.264 -10.289 9.216 1.00 34.24 O ATOM 275 CB SER A 18 -5.104 -8.266 11.143 1.00 42.34 C ATOM 276 OG SER A 18 -5.026 -7.228 12.108 1.00 73.01 O ATOM 0 H SER A 18 -5.434 -6.527 9.156 1.00 31.23 H new ATOM 0 HA SER A 18 -3.118 -8.003 10.295 1.00 2.03 H new ATOM 0 HB2 SER A 18 -6.128 -8.354 10.781 1.00 42.34 H new ATOM 0 HB3 SER A 18 -4.847 -9.218 11.607 1.00 42.34 H new ATOM 0 HG SER A 18 -5.637 -7.423 12.849 1.00 73.01 H new ATOM 282 N THR A 19 -4.415 -8.702 7.608 1.00 4.33 N ATOM 283 CA THR A 19 -4.689 -9.629 6.500 1.00 43.24 C ATOM 284 C THR A 19 -3.955 -9.176 5.228 1.00 22.21 C ATOM 285 O THR A 19 -3.648 -7.987 5.066 1.00 23.21 O ATOM 286 CB THR A 19 -6.236 -9.727 6.216 1.00 72.41 C ATOM 287 OG1 THR A 19 -6.504 -10.668 5.153 1.00 33.23 O ATOM 288 CG2 THR A 19 -6.852 -8.359 5.852 1.00 4.41 C ATOM 0 H THR A 19 -4.323 -7.729 7.315 1.00 4.33 H new ATOM 0 HA THR A 19 -4.326 -10.615 6.791 1.00 43.24 H new ATOM 0 HB THR A 19 -6.700 -10.074 7.140 1.00 72.41 H new ATOM 0 HG1 THR A 19 -7.470 -10.715 4.994 1.00 33.23 H new ATOM 0 HG21 THR A 19 -7.919 -8.479 5.665 1.00 4.41 H new ATOM 0 HG22 THR A 19 -6.704 -7.662 6.677 1.00 4.41 H new ATOM 0 HG23 THR A 19 -6.369 -7.969 4.956 1.00 4.41 H new ATOM 296 N VAL A 20 -3.680 -10.140 4.334 1.00 74.45 N ATOM 297 CA VAL A 20 -3.181 -9.842 2.982 1.00 3.02 C ATOM 298 C VAL A 20 -4.367 -9.450 2.079 1.00 21.03 C ATOM 299 O VAL A 20 -5.469 -10.011 2.197 1.00 10.25 O ATOM 300 CB VAL A 20 -2.354 -11.024 2.324 1.00 52.44 C ATOM 301 CG1 VAL A 20 -1.102 -11.362 3.166 1.00 61.31 C ATOM 302 CG2 VAL A 20 -3.204 -12.301 2.050 1.00 11.25 C ATOM 0 H VAL A 20 -3.795 -11.135 4.525 1.00 74.45 H new ATOM 0 HA VAL A 20 -2.480 -9.013 3.080 1.00 3.02 H new ATOM 0 HB VAL A 20 -2.034 -10.660 1.348 1.00 52.44 H new ATOM 0 HG11 VAL A 20 -0.553 -12.176 2.692 1.00 61.31 H new ATOM 0 HG12 VAL A 20 -0.461 -10.483 3.233 1.00 61.31 H new ATOM 0 HG13 VAL A 20 -1.408 -11.666 4.167 1.00 61.31 H new ATOM 0 HG21 VAL A 20 -2.574 -13.068 1.600 1.00 11.25 H new ATOM 0 HG22 VAL A 20 -3.614 -12.674 2.989 1.00 11.25 H new ATOM 0 HG23 VAL A 20 -4.020 -12.056 1.370 1.00 11.25 H new ATOM 312 N VAL A 21 -4.130 -8.474 1.203 1.00 60.42 N ATOM 313 CA VAL A 21 -5.136 -7.924 0.272 1.00 54.03 C ATOM 314 C VAL A 21 -4.837 -8.441 -1.159 1.00 70.11 C ATOM 315 O VAL A 21 -3.663 -8.632 -1.514 1.00 12.33 O ATOM 316 CB VAL A 21 -5.119 -6.347 0.340 1.00 23.44 C ATOM 317 CG1 VAL A 21 -3.715 -5.792 0.009 1.00 61.31 C ATOM 318 CG2 VAL A 21 -6.218 -5.711 -0.554 1.00 64.12 C ATOM 0 H VAL A 21 -3.217 -8.029 1.113 1.00 60.42 H new ATOM 0 HA VAL A 21 -6.135 -8.255 0.554 1.00 54.03 H new ATOM 0 HB VAL A 21 -5.353 -6.063 1.366 1.00 23.44 H new ATOM 0 HG11 VAL A 21 -3.732 -4.703 0.063 1.00 61.31 H new ATOM 0 HG12 VAL A 21 -2.992 -6.180 0.727 1.00 61.31 H new ATOM 0 HG13 VAL A 21 -3.429 -6.101 -0.997 1.00 61.31 H new ATOM 0 HG21 VAL A 21 -6.168 -4.625 -0.475 1.00 64.12 H new ATOM 0 HG22 VAL A 21 -6.060 -6.007 -1.591 1.00 64.12 H new ATOM 0 HG23 VAL A 21 -7.199 -6.054 -0.224 1.00 64.12 H new ATOM 328 N GLY A 22 -5.904 -8.704 -1.949 1.00 45.00 N ATOM 329 CA GLY A 22 -5.778 -9.250 -3.309 1.00 2.43 C ATOM 330 C GLY A 22 -5.029 -8.322 -4.271 1.00 13.52 C ATOM 331 O GLY A 22 -5.434 -7.174 -4.457 1.00 11.24 O ATOM 0 H GLY A 22 -6.868 -8.543 -1.658 1.00 45.00 H new ATOM 0 HA2 GLY A 22 -5.259 -10.207 -3.261 1.00 2.43 H new ATOM 0 HA3 GLY A 22 -6.773 -9.447 -3.707 1.00 2.43 H new ATOM 335 N LEU A 23 -3.947 -8.837 -4.878 1.00 12.34 N ATOM 336 CA LEU A 23 -3.077 -8.083 -5.820 1.00 4.11 C ATOM 337 C LEU A 23 -3.905 -7.537 -7.018 1.00 71.01 C ATOM 338 O LEU A 23 -3.655 -6.429 -7.513 1.00 62.42 O ATOM 339 CB LEU A 23 -1.901 -9.016 -6.286 1.00 44.21 C ATOM 340 CG LEU A 23 -0.649 -8.363 -7.006 1.00 42.35 C ATOM 341 CD1 LEU A 23 0.594 -9.293 -6.923 1.00 43.13 C ATOM 342 CD2 LEU A 23 -0.930 -7.993 -8.486 1.00 51.30 C ATOM 0 H LEU A 23 -3.641 -9.799 -4.732 1.00 12.34 H new ATOM 0 HA LEU A 23 -2.650 -7.215 -5.318 1.00 4.11 H new ATOM 0 HB2 LEU A 23 -1.536 -9.550 -5.409 1.00 44.21 H new ATOM 0 HB3 LEU A 23 -2.319 -9.762 -6.962 1.00 44.21 H new ATOM 0 HG LEU A 23 -0.443 -7.437 -6.470 1.00 42.35 H new ATOM 0 HD11 LEU A 23 1.437 -8.819 -7.425 1.00 43.13 H new ATOM 0 HD12 LEU A 23 0.847 -9.470 -5.878 1.00 43.13 H new ATOM 0 HD13 LEU A 23 0.370 -10.243 -7.408 1.00 43.13 H new ATOM 0 HD21 LEU A 23 -0.037 -7.550 -8.926 1.00 51.30 H new ATOM 0 HD22 LEU A 23 -1.201 -8.891 -9.041 1.00 51.30 H new ATOM 0 HD23 LEU A 23 -1.751 -7.277 -8.533 1.00 51.30 H new ATOM 354 N ASN A 24 -4.919 -8.317 -7.423 1.00 40.24 N ATOM 355 CA ASN A 24 -5.808 -7.988 -8.547 1.00 62.25 C ATOM 356 C ASN A 24 -6.768 -6.825 -8.205 1.00 1.51 C ATOM 357 O ASN A 24 -7.168 -6.075 -9.102 1.00 61.42 O ATOM 358 CB ASN A 24 -6.590 -9.258 -8.975 1.00 54.23 C ATOM 359 CG ASN A 24 -7.521 -9.033 -10.167 1.00 2.51 C ATOM 360 OD1 ASN A 24 -8.715 -8.795 -9.999 1.00 51.43 O ATOM 361 ND2 ASN A 24 -6.978 -9.055 -11.374 1.00 54.11 N ATOM 0 H ASN A 24 -5.147 -9.204 -6.974 1.00 40.24 H new ATOM 0 HA ASN A 24 -5.196 -7.647 -9.382 1.00 62.25 H new ATOM 0 HB2 ASN A 24 -5.879 -10.045 -9.224 1.00 54.23 H new ATOM 0 HB3 ASN A 24 -7.177 -9.615 -8.129 1.00 54.23 H new ATOM 0 HD21 ASN A 24 -7.554 -8.871 -12.196 1.00 54.11 H new ATOM 0 HD22 ASN A 24 -5.984 -9.256 -11.482 1.00 54.11 H new ATOM 368 N ILE A 25 -7.124 -6.651 -6.911 1.00 74.11 N ATOM 369 CA ILE A 25 -8.080 -5.585 -6.502 1.00 45.14 C ATOM 370 C ILE A 25 -7.339 -4.276 -6.153 1.00 31.31 C ATOM 371 O ILE A 25 -7.979 -3.278 -5.823 1.00 54.23 O ATOM 372 CB ILE A 25 -9.042 -6.032 -5.322 1.00 74.24 C ATOM 373 CG1 ILE A 25 -8.294 -6.148 -3.957 1.00 1.41 C ATOM 374 CG2 ILE A 25 -9.758 -7.363 -5.673 1.00 20.23 C ATOM 375 CD1 ILE A 25 -9.169 -6.547 -2.778 1.00 60.33 C ATOM 0 H ILE A 25 -6.773 -7.221 -6.142 1.00 74.11 H new ATOM 0 HA ILE A 25 -8.720 -5.399 -7.365 1.00 45.14 H new ATOM 0 HB ILE A 25 -9.792 -5.250 -5.207 1.00 74.24 H new ATOM 0 HG12 ILE A 25 -7.493 -6.880 -4.060 1.00 1.41 H new ATOM 0 HG13 ILE A 25 -7.824 -5.190 -3.734 1.00 1.41 H new ATOM 0 HG21 ILE A 25 -10.413 -7.652 -4.851 1.00 20.23 H new ATOM 0 HG22 ILE A 25 -10.350 -7.230 -6.579 1.00 20.23 H new ATOM 0 HG23 ILE A 25 -9.015 -8.144 -5.837 1.00 20.23 H new ATOM 0 HD11 ILE A 25 -8.561 -6.601 -1.875 1.00 60.33 H new ATOM 0 HD12 ILE A 25 -9.956 -5.805 -2.641 1.00 60.33 H new ATOM 0 HD13 ILE A 25 -9.619 -7.521 -2.972 1.00 60.33 H new ATOM 387 N ILE A 26 -5.992 -4.283 -6.254 1.00 4.22 N ATOM 388 CA ILE A 26 -5.159 -3.078 -6.051 1.00 42.13 C ATOM 389 C ILE A 26 -5.236 -2.187 -7.304 1.00 30.41 C ATOM 390 O ILE A 26 -4.740 -2.570 -8.371 1.00 34.50 O ATOM 391 CB ILE A 26 -3.646 -3.442 -5.760 1.00 14.04 C ATOM 392 CG1 ILE A 26 -3.514 -4.484 -4.604 1.00 42.42 C ATOM 393 CG2 ILE A 26 -2.812 -2.170 -5.451 1.00 24.00 C ATOM 394 CD1 ILE A 26 -4.171 -4.101 -3.297 1.00 50.43 C ATOM 0 H ILE A 26 -5.454 -5.120 -6.477 1.00 4.22 H new ATOM 0 HA ILE A 26 -5.547 -2.549 -5.180 1.00 42.13 H new ATOM 0 HB ILE A 26 -3.246 -3.900 -6.665 1.00 14.04 H new ATOM 0 HG12 ILE A 26 -3.941 -5.429 -4.941 1.00 42.42 H new ATOM 0 HG13 ILE A 26 -2.455 -4.661 -4.419 1.00 42.42 H new ATOM 0 HG21 ILE A 26 -1.777 -2.452 -5.255 1.00 24.00 H new ATOM 0 HG22 ILE A 26 -2.849 -1.494 -6.306 1.00 24.00 H new ATOM 0 HG23 ILE A 26 -3.223 -1.669 -4.575 1.00 24.00 H new ATOM 0 HD11 ILE A 26 -4.018 -4.895 -2.566 1.00 50.43 H new ATOM 0 HD12 ILE A 26 -3.730 -3.176 -2.926 1.00 50.43 H new ATOM 0 HD13 ILE A 26 -5.240 -3.955 -3.456 1.00 50.43 H new ATOM 406 N ASP A 27 -5.866 -1.010 -7.173 1.00 32.42 N ATOM 407 CA ASP A 27 -6.035 -0.060 -8.289 1.00 53.11 C ATOM 408 C ASP A 27 -4.800 0.836 -8.387 1.00 65.04 C ATOM 409 O ASP A 27 -4.150 0.916 -9.440 1.00 20.40 O ATOM 410 CB ASP A 27 -7.321 0.786 -8.080 1.00 12.32 C ATOM 411 CG ASP A 27 -7.678 1.696 -9.273 1.00 74.31 C ATOM 412 OD1 ASP A 27 -7.956 2.896 -9.074 1.00 12.30 O ATOM 413 OD2 ASP A 27 -7.699 1.206 -10.419 1.00 44.50 O ATOM 0 H ASP A 27 -6.272 -0.688 -6.295 1.00 32.42 H new ATOM 0 HA ASP A 27 -6.142 -0.610 -9.224 1.00 53.11 H new ATOM 0 HB2 ASP A 27 -8.157 0.114 -7.887 1.00 12.32 H new ATOM 0 HB3 ASP A 27 -7.196 1.404 -7.191 1.00 12.32 H new ATOM 418 N ARG A 28 -4.459 1.473 -7.257 1.00 11.02 N ATOM 419 CA ARG A 28 -3.319 2.395 -7.174 1.00 13.31 C ATOM 420 C ARG A 28 -2.787 2.446 -5.740 1.00 54.35 C ATOM 421 O ARG A 28 -3.549 2.286 -4.788 1.00 22.22 O ATOM 422 CB ARG A 28 -3.747 3.805 -7.676 1.00 74.12 C ATOM 423 CG ARG A 28 -4.867 4.502 -6.854 1.00 62.13 C ATOM 424 CD ARG A 28 -5.492 5.697 -7.607 1.00 61.41 C ATOM 425 NE ARG A 28 -6.246 5.242 -8.793 1.00 23.20 N ATOM 426 CZ ARG A 28 -5.926 5.475 -10.080 1.00 55.54 C ATOM 427 NH1 ARG A 28 -4.841 6.180 -10.404 1.00 43.31 N ATOM 428 NH2 ARG A 28 -6.690 4.976 -11.040 1.00 51.42 N ATOM 0 H ARG A 28 -4.965 1.363 -6.378 1.00 11.02 H new ATOM 0 HA ARG A 28 -2.512 2.038 -7.814 1.00 13.31 H new ATOM 0 HB2 ARG A 28 -2.869 4.451 -7.680 1.00 74.12 H new ATOM 0 HB3 ARG A 28 -4.082 3.716 -8.709 1.00 74.12 H new ATOM 0 HG2 ARG A 28 -5.646 3.777 -6.618 1.00 62.13 H new ATOM 0 HG3 ARG A 28 -4.456 4.848 -5.906 1.00 62.13 H new ATOM 0 HD2 ARG A 28 -6.156 6.245 -6.938 1.00 61.41 H new ATOM 0 HD3 ARG A 28 -4.707 6.388 -7.914 1.00 61.41 H new ATOM 0 HE ARG A 28 -7.092 4.698 -8.620 1.00 23.20 H new ATOM 0 HH11 ARG A 28 -4.237 6.553 -9.671 1.00 43.31 H new ATOM 0 HH12 ARG A 28 -4.615 6.346 -11.385 1.00 43.31 H new ATOM 0 HH21 ARG A 28 -7.512 4.421 -10.801 1.00 51.42 H new ATOM 0 HH22 ARG A 28 -6.456 5.147 -12.018 1.00 51.42 H new ATOM 442 N ILE A 29 -1.472 2.642 -5.597 1.00 31.14 N ATOM 443 CA ILE A 29 -0.813 2.781 -4.291 1.00 54.41 C ATOM 444 C ILE A 29 -0.279 4.211 -4.165 1.00 64.54 C ATOM 445 O ILE A 29 0.486 4.658 -5.016 1.00 71.13 O ATOM 446 CB ILE A 29 0.364 1.737 -4.127 1.00 3.31 C ATOM 447 CG1 ILE A 29 -0.192 0.279 -4.200 1.00 2.04 C ATOM 448 CG2 ILE A 29 1.150 1.965 -2.809 1.00 4.34 C ATOM 449 CD1 ILE A 29 0.856 -0.827 -4.129 1.00 10.51 C ATOM 0 H ILE A 29 -0.830 2.709 -6.387 1.00 31.14 H new ATOM 0 HA ILE A 29 -1.537 2.580 -3.501 1.00 54.41 H new ATOM 0 HB ILE A 29 1.063 1.886 -4.950 1.00 3.31 H new ATOM 0 HG12 ILE A 29 -0.900 0.137 -3.384 1.00 2.04 H new ATOM 0 HG13 ILE A 29 -0.750 0.168 -5.130 1.00 2.04 H new ATOM 0 HG21 ILE A 29 1.951 1.229 -2.731 1.00 4.34 H new ATOM 0 HG22 ILE A 29 1.577 2.968 -2.809 1.00 4.34 H new ATOM 0 HG23 ILE A 29 0.475 1.858 -1.960 1.00 4.34 H new ATOM 0 HD11 ILE A 29 0.365 -1.798 -4.188 1.00 10.51 H new ATOM 0 HD12 ILE A 29 1.553 -0.722 -4.960 1.00 10.51 H new ATOM 0 HD13 ILE A 29 1.400 -0.752 -3.188 1.00 10.51 H new ATOM 461 N GLN A 30 -0.700 4.925 -3.116 1.00 32.31 N ATOM 462 CA GLN A 30 -0.173 6.255 -2.795 1.00 3.33 C ATOM 463 C GLN A 30 0.958 6.092 -1.773 1.00 61.33 C ATOM 464 O GLN A 30 0.712 5.710 -0.625 1.00 41.53 O ATOM 465 CB GLN A 30 -1.307 7.151 -2.217 1.00 62.04 C ATOM 466 CG GLN A 30 -0.900 8.602 -1.864 1.00 13.41 C ATOM 467 CD GLN A 30 -0.378 9.382 -3.073 1.00 63.22 C ATOM 468 OE1 GLN A 30 -1.148 10.010 -3.803 1.00 50.13 O ATOM 469 NE2 GLN A 30 0.931 9.366 -3.285 1.00 51.50 N ATOM 0 H GLN A 30 -1.415 4.598 -2.466 1.00 32.31 H new ATOM 0 HA GLN A 30 0.212 6.736 -3.694 1.00 3.33 H new ATOM 0 HB2 GLN A 30 -2.121 7.187 -2.941 1.00 62.04 H new ATOM 0 HB3 GLN A 30 -1.700 6.674 -1.319 1.00 62.04 H new ATOM 0 HG2 GLN A 30 -1.760 9.124 -1.444 1.00 13.41 H new ATOM 0 HG3 GLN A 30 -0.132 8.581 -1.091 1.00 13.41 H new ATOM 0 HE21 GLN A 30 1.542 8.837 -2.663 1.00 51.50 H new ATOM 0 HE22 GLN A 30 1.327 9.883 -4.070 1.00 51.50 H new ATOM 478 N VAL A 31 2.201 6.362 -2.199 1.00 54.40 N ATOM 479 CA VAL A 31 3.378 6.281 -1.308 1.00 3.42 C ATOM 480 C VAL A 31 4.036 7.665 -1.183 1.00 44.12 C ATOM 481 O VAL A 31 4.241 8.370 -2.183 1.00 72.44 O ATOM 482 CB VAL A 31 4.444 5.188 -1.749 1.00 35.41 C ATOM 483 CG1 VAL A 31 5.164 5.511 -3.085 1.00 41.42 C ATOM 484 CG2 VAL A 31 5.474 4.950 -0.618 1.00 4.12 C ATOM 0 H VAL A 31 2.422 6.639 -3.156 1.00 54.40 H new ATOM 0 HA VAL A 31 3.009 5.956 -0.335 1.00 3.42 H new ATOM 0 HB VAL A 31 3.879 4.274 -1.930 1.00 35.41 H new ATOM 0 HG11 VAL A 31 5.875 4.718 -3.316 1.00 41.42 H new ATOM 0 HG12 VAL A 31 4.429 5.584 -3.886 1.00 41.42 H new ATOM 0 HG13 VAL A 31 5.695 6.458 -2.992 1.00 41.42 H new ATOM 0 HG21 VAL A 31 6.197 4.199 -0.936 1.00 4.12 H new ATOM 0 HG22 VAL A 31 5.993 5.882 -0.397 1.00 4.12 H new ATOM 0 HG23 VAL A 31 4.958 4.601 0.276 1.00 4.12 H new ATOM 494 N THR A 32 4.315 8.064 0.059 1.00 22.13 N ATOM 495 CA THR A 32 5.008 9.312 0.384 1.00 51.40 C ATOM 496 C THR A 32 6.279 8.983 1.208 1.00 74.15 C ATOM 497 O THR A 32 6.216 8.131 2.094 1.00 75.31 O ATOM 498 CB THR A 32 4.070 10.272 1.190 1.00 61.54 C ATOM 499 OG1 THR A 32 3.480 9.558 2.283 1.00 75.24 O ATOM 500 CG2 THR A 32 2.949 10.885 0.320 1.00 74.32 C ATOM 0 H THR A 32 4.061 7.519 0.883 1.00 22.13 H new ATOM 0 HA THR A 32 5.291 9.818 -0.539 1.00 51.40 H new ATOM 0 HB THR A 32 4.688 11.094 1.552 1.00 61.54 H new ATOM 0 HG1 THR A 32 2.894 10.159 2.788 1.00 75.24 H new ATOM 0 HG21 THR A 32 2.331 11.541 0.933 1.00 74.32 H new ATOM 0 HG22 THR A 32 3.393 11.459 -0.493 1.00 74.32 H new ATOM 0 HG23 THR A 32 2.332 10.087 -0.093 1.00 74.32 H new ATOM 508 N PRO A 33 7.454 9.627 0.903 1.00 2.12 N ATOM 509 CA PRO A 33 8.717 9.445 1.690 1.00 54.20 C ATOM 510 C PRO A 33 8.597 9.878 3.179 1.00 14.15 C ATOM 511 O PRO A 33 7.592 10.487 3.571 1.00 12.11 O ATOM 512 CB PRO A 33 9.727 10.359 0.922 1.00 74.44 C ATOM 513 CG PRO A 33 9.158 10.483 -0.458 1.00 11.13 C ATOM 514 CD PRO A 33 7.662 10.542 -0.254 1.00 72.35 C ATOM 0 HA PRO A 33 9.009 8.397 1.753 1.00 54.20 H new ATOM 0 HB2 PRO A 33 9.821 11.334 1.400 1.00 74.44 H new ATOM 0 HB3 PRO A 33 10.723 9.917 0.901 1.00 74.44 H new ATOM 0 HG2 PRO A 33 9.525 11.379 -0.958 1.00 11.13 H new ATOM 0 HG3 PRO A 33 9.439 9.633 -1.080 1.00 11.13 H new ATOM 0 HD2 PRO A 33 7.323 11.555 -0.036 1.00 72.35 H new ATOM 0 HD3 PRO A 33 7.119 10.207 -1.138 1.00 72.35 H new ATOM 522 N PRO A 34 9.616 9.565 4.052 1.00 51.13 N ATOM 523 CA PRO A 34 9.695 10.162 5.408 1.00 63.20 C ATOM 524 C PRO A 34 10.034 11.672 5.347 1.00 55.23 C ATOM 525 O PRO A 34 10.382 12.198 4.278 1.00 12.41 O ATOM 526 CB PRO A 34 10.826 9.351 6.098 1.00 35.22 C ATOM 527 CG PRO A 34 11.685 8.856 4.968 1.00 24.10 C ATOM 528 CD PRO A 34 10.729 8.593 3.817 1.00 31.41 C ATOM 0 HA PRO A 34 8.749 10.109 5.947 1.00 63.20 H new ATOM 0 HB2 PRO A 34 11.397 9.974 6.786 1.00 35.22 H new ATOM 0 HB3 PRO A 34 10.421 8.523 6.680 1.00 35.22 H new ATOM 0 HG2 PRO A 34 12.436 9.596 4.693 1.00 24.10 H new ATOM 0 HG3 PRO A 34 12.219 7.949 5.250 1.00 24.10 H new ATOM 0 HD2 PRO A 34 11.208 8.759 2.852 1.00 31.41 H new ATOM 0 HD3 PRO A 34 10.370 7.564 3.822 1.00 31.41 H new ATOM 536 N GLY A 35 9.947 12.354 6.501 1.00 34.31 N ATOM 537 CA GLY A 35 10.125 13.808 6.560 1.00 0.35 C ATOM 538 C GLY A 35 8.910 14.570 6.023 1.00 43.13 C ATOM 539 O GLY A 35 7.890 13.963 5.660 1.00 23.54 O ATOM 0 H GLY A 35 9.754 11.919 7.403 1.00 34.31 H new ATOM 0 HA2 GLY A 35 10.310 14.107 7.592 1.00 0.35 H new ATOM 0 HA3 GLY A 35 11.008 14.086 5.984 1.00 0.35 H new ATOM 543 N ASN A 36 9.028 15.918 5.992 1.00 33.33 N ATOM 544 CA ASN A 36 7.955 16.857 5.543 1.00 4.24 C ATOM 545 C ASN A 36 6.721 16.790 6.477 1.00 53.53 C ATOM 546 O ASN A 36 5.655 17.329 6.156 1.00 53.42 O ATOM 547 CB ASN A 36 7.541 16.600 4.053 1.00 42.23 C ATOM 548 CG ASN A 36 8.711 16.695 3.073 1.00 75.53 C ATOM 549 OD1 ASN A 36 9.020 17.762 2.545 1.00 65.11 O ATOM 550 ND2 ASN A 36 9.374 15.575 2.827 1.00 64.43 N ATOM 0 H ASN A 36 9.880 16.398 6.281 1.00 33.33 H new ATOM 0 HA ASN A 36 8.368 17.864 5.600 1.00 4.24 H new ATOM 0 HB2 ASN A 36 7.090 15.611 3.974 1.00 42.23 H new ATOM 0 HB3 ASN A 36 6.777 17.322 3.766 1.00 42.23 H new ATOM 0 HD21 ASN A 36 10.166 15.582 2.184 1.00 64.43 H new ATOM 0 HD22 ASN A 36 9.093 14.706 3.281 1.00 64.43 H new ATOM 557 N GLY A 37 6.903 16.170 7.660 1.00 42.45 N ATOM 558 CA GLY A 37 5.834 15.925 8.626 1.00 21.44 C ATOM 559 C GLY A 37 5.397 14.466 8.663 1.00 54.23 C ATOM 560 O GLY A 37 4.832 14.020 9.663 1.00 52.42 O ATOM 0 H GLY A 37 7.812 15.824 7.968 1.00 42.45 H new ATOM 0 HA2 GLY A 37 6.171 16.224 9.618 1.00 21.44 H new ATOM 0 HA3 GLY A 37 4.976 16.551 8.379 1.00 21.44 H new ATOM 564 N CYS A 38 5.689 13.699 7.595 1.00 51.52 N ATOM 565 CA CYS A 38 5.332 12.267 7.506 1.00 61.31 C ATOM 566 C CYS A 38 6.430 11.428 8.202 1.00 53.43 C ATOM 567 O CYS A 38 7.605 11.584 7.863 1.00 0.44 O ATOM 568 CB CYS A 38 5.167 11.885 6.014 1.00 21.45 C ATOM 569 SG CYS A 38 4.117 13.078 5.121 1.00 21.31 S ATOM 0 H CYS A 38 6.177 14.051 6.772 1.00 51.52 H new ATOM 0 HA CYS A 38 4.388 12.066 8.013 1.00 61.31 H new ATOM 0 HB2 CYS A 38 6.148 11.838 5.540 1.00 21.45 H new ATOM 0 HB3 CYS A 38 4.730 10.889 5.940 1.00 21.45 H new ATOM 0 HG CYS A 38 4.011 12.716 3.877 1.00 21.31 H new ATOM 574 N PRO A 39 6.075 10.555 9.207 1.00 63.03 N ATOM 575 CA PRO A 39 7.080 9.834 10.045 1.00 43.43 C ATOM 576 C PRO A 39 7.983 8.861 9.238 1.00 34.31 C ATOM 577 O PRO A 39 9.179 9.120 9.067 1.00 53.31 O ATOM 578 CB PRO A 39 6.212 9.085 11.100 1.00 45.43 C ATOM 579 CG PRO A 39 4.838 8.993 10.493 1.00 42.10 C ATOM 580 CD PRO A 39 4.681 10.218 9.612 1.00 31.24 C ATOM 0 HA PRO A 39 7.797 10.524 10.491 1.00 43.43 H new ATOM 0 HB2 PRO A 39 6.616 8.095 11.310 1.00 45.43 H new ATOM 0 HB3 PRO A 39 6.188 9.627 12.046 1.00 45.43 H new ATOM 0 HG2 PRO A 39 4.730 8.078 9.910 1.00 42.10 H new ATOM 0 HG3 PRO A 39 4.071 8.970 11.267 1.00 42.10 H new ATOM 0 HD2 PRO A 39 4.054 10.008 8.746 1.00 31.24 H new ATOM 0 HD3 PRO A 39 4.213 11.041 10.153 1.00 31.24 H new ATOM 588 N LYS A 40 7.391 7.763 8.748 1.00 22.14 N ATOM 589 CA LYS A 40 8.079 6.731 7.952 1.00 62.14 C ATOM 590 C LYS A 40 7.754 6.959 6.471 1.00 4.33 C ATOM 591 O LYS A 40 7.065 7.938 6.127 1.00 15.41 O ATOM 592 CB LYS A 40 7.601 5.314 8.389 1.00 52.53 C ATOM 593 CG LYS A 40 7.784 5.006 9.893 1.00 61.35 C ATOM 594 CD LYS A 40 7.189 3.631 10.282 1.00 21.30 C ATOM 595 CE LYS A 40 7.349 3.308 11.776 1.00 11.23 C ATOM 596 NZ LYS A 40 8.773 3.161 12.180 1.00 41.32 N ATOM 0 H LYS A 40 6.402 7.561 8.895 1.00 22.14 H new ATOM 0 HA LYS A 40 9.155 6.797 8.111 1.00 62.14 H new ATOM 0 HB2 LYS A 40 6.546 5.207 8.136 1.00 52.53 H new ATOM 0 HB3 LYS A 40 8.145 4.567 7.810 1.00 52.53 H new ATOM 0 HG2 LYS A 40 8.846 5.024 10.140 1.00 61.35 H new ATOM 0 HG3 LYS A 40 7.306 5.788 10.484 1.00 61.35 H new ATOM 0 HD2 LYS A 40 6.130 3.613 10.024 1.00 21.30 H new ATOM 0 HD3 LYS A 40 7.674 2.852 9.694 1.00 21.30 H new ATOM 0 HE2 LYS A 40 6.887 4.099 12.367 1.00 11.23 H new ATOM 0 HE3 LYS A 40 6.813 2.386 12.004 1.00 11.23 H new ATOM 0 HZ1 LYS A 40 8.823 2.894 13.184 1.00 41.32 H new ATOM 0 HZ2 LYS A 40 9.223 2.423 11.602 1.00 41.32 H new ATOM 0 HZ3 LYS A 40 9.269 4.064 12.037 1.00 41.32 H new ATOM 610 N THR A 41 8.302 6.104 5.593 1.00 0.41 N ATOM 611 CA THR A 41 7.773 5.977 4.237 1.00 63.43 C ATOM 612 C THR A 41 6.327 5.426 4.363 1.00 1.13 C ATOM 613 O THR A 41 6.130 4.263 4.730 1.00 35.20 O ATOM 614 CB THR A 41 8.662 5.005 3.379 1.00 31.21 C ATOM 615 OG1 THR A 41 10.035 5.437 3.408 1.00 1.13 O ATOM 616 CG2 THR A 41 8.176 4.907 1.916 1.00 62.12 C ATOM 0 H THR A 41 9.099 5.501 5.798 1.00 0.41 H new ATOM 0 HA THR A 41 7.777 6.943 3.732 1.00 63.43 H new ATOM 0 HB THR A 41 8.577 4.013 3.821 1.00 31.21 H new ATOM 0 HG1 THR A 41 10.246 5.912 2.577 1.00 1.13 H new ATOM 0 HG21 THR A 41 8.821 4.224 1.363 1.00 62.12 H new ATOM 0 HG22 THR A 41 7.152 4.534 1.897 1.00 62.12 H new ATOM 0 HG23 THR A 41 8.211 5.894 1.454 1.00 62.12 H new ATOM 624 N GLU A 42 5.335 6.279 4.077 1.00 32.14 N ATOM 625 CA GLU A 42 3.912 5.966 4.294 1.00 21.43 C ATOM 626 C GLU A 42 3.327 5.325 3.033 1.00 72.11 C ATOM 627 O GLU A 42 3.230 5.982 1.993 1.00 63.25 O ATOM 628 CB GLU A 42 3.140 7.266 4.659 1.00 22.31 C ATOM 629 CG GLU A 42 3.646 7.993 5.932 1.00 55.03 C ATOM 630 CD GLU A 42 3.499 7.167 7.227 1.00 62.20 C ATOM 631 OE1 GLU A 42 2.347 6.915 7.647 1.00 23.11 O ATOM 632 OE2 GLU A 42 4.522 6.793 7.844 1.00 5.44 O ATOM 0 H GLU A 42 5.494 7.208 3.688 1.00 32.14 H new ATOM 0 HA GLU A 42 3.814 5.261 5.119 1.00 21.43 H new ATOM 0 HB2 GLU A 42 3.201 7.955 3.817 1.00 22.31 H new ATOM 0 HB3 GLU A 42 2.087 7.020 4.794 1.00 22.31 H new ATOM 0 HG2 GLU A 42 4.696 8.253 5.796 1.00 55.03 H new ATOM 0 HG3 GLU A 42 3.098 8.928 6.046 1.00 55.03 H new ATOM 639 N VAL A 43 2.960 4.032 3.125 1.00 74.44 N ATOM 640 CA VAL A 43 2.342 3.300 2.010 1.00 75.21 C ATOM 641 C VAL A 43 0.834 3.129 2.291 1.00 25.45 C ATOM 642 O VAL A 43 0.424 2.286 3.103 1.00 30.44 O ATOM 643 CB VAL A 43 3.013 1.893 1.777 1.00 11.13 C ATOM 644 CG1 VAL A 43 2.498 1.253 0.466 1.00 31.24 C ATOM 645 CG2 VAL A 43 4.554 1.993 1.779 1.00 4.41 C ATOM 0 H VAL A 43 3.084 3.472 3.969 1.00 74.44 H new ATOM 0 HA VAL A 43 2.492 3.880 1.100 1.00 75.21 H new ATOM 0 HB VAL A 43 2.728 1.246 2.607 1.00 11.13 H new ATOM 0 HG11 VAL A 43 2.973 0.283 0.324 1.00 31.24 H new ATOM 0 HG12 VAL A 43 1.417 1.123 0.525 1.00 31.24 H new ATOM 0 HG13 VAL A 43 2.740 1.902 -0.375 1.00 31.24 H new ATOM 0 HG21 VAL A 43 4.983 1.004 1.616 1.00 4.41 H new ATOM 0 HG22 VAL A 43 4.876 2.664 0.983 1.00 4.41 H new ATOM 0 HG23 VAL A 43 4.892 2.381 2.740 1.00 4.41 H new ATOM 655 N VAL A 44 0.029 3.963 1.626 1.00 62.32 N ATOM 656 CA VAL A 44 -1.438 3.946 1.708 1.00 52.43 C ATOM 657 C VAL A 44 -1.980 3.368 0.390 1.00 4.31 C ATOM 658 O VAL A 44 -1.850 4.005 -0.658 1.00 42.41 O ATOM 659 CB VAL A 44 -1.997 5.407 1.944 1.00 24.01 C ATOM 660 CG1 VAL A 44 -3.543 5.434 1.988 1.00 62.00 C ATOM 661 CG2 VAL A 44 -1.390 6.033 3.232 1.00 61.52 C ATOM 0 H VAL A 44 0.385 4.686 1.001 1.00 62.32 H new ATOM 0 HA VAL A 44 -1.760 3.331 2.548 1.00 52.43 H new ATOM 0 HB VAL A 44 -1.689 6.013 1.092 1.00 24.01 H new ATOM 0 HG11 VAL A 44 -3.885 6.456 2.152 1.00 62.00 H new ATOM 0 HG12 VAL A 44 -3.940 5.066 1.042 1.00 62.00 H new ATOM 0 HG13 VAL A 44 -3.895 4.799 2.801 1.00 62.00 H new ATOM 0 HG21 VAL A 44 -1.790 7.037 3.372 1.00 61.52 H new ATOM 0 HG22 VAL A 44 -1.648 5.416 4.093 1.00 61.52 H new ATOM 0 HG23 VAL A 44 -0.306 6.085 3.135 1.00 61.52 H new ATOM 671 N ILE A 45 -2.573 2.167 0.436 1.00 12.42 N ATOM 672 CA ILE A 45 -3.072 1.488 -0.770 1.00 62.45 C ATOM 673 C ILE A 45 -4.575 1.804 -0.966 1.00 4.23 C ATOM 674 O ILE A 45 -5.354 1.787 -0.007 1.00 45.15 O ATOM 675 CB ILE A 45 -2.865 -0.074 -0.707 1.00 65.22 C ATOM 676 CG1 ILE A 45 -1.355 -0.434 -0.527 1.00 52.11 C ATOM 677 CG2 ILE A 45 -3.455 -0.758 -1.966 1.00 15.21 C ATOM 678 CD1 ILE A 45 -1.052 -1.928 -0.497 1.00 62.31 C ATOM 0 H ILE A 45 -2.720 1.643 1.299 1.00 12.42 H new ATOM 0 HA ILE A 45 -2.495 1.863 -1.615 1.00 62.45 H new ATOM 0 HB ILE A 45 -3.402 -0.451 0.164 1.00 65.22 H new ATOM 0 HG12 ILE A 45 -0.788 0.021 -1.339 1.00 52.11 H new ATOM 0 HG13 ILE A 45 -0.998 0.013 0.400 1.00 52.11 H new ATOM 0 HG21 ILE A 45 -3.301 -1.835 -1.901 1.00 15.21 H new ATOM 0 HG22 ILE A 45 -4.523 -0.547 -2.028 1.00 15.21 H new ATOM 0 HG23 ILE A 45 -2.957 -0.373 -2.856 1.00 15.21 H new ATOM 0 HD11 ILE A 45 0.020 -2.079 -0.369 1.00 62.31 H new ATOM 0 HD12 ILE A 45 -1.586 -2.391 0.333 1.00 62.31 H new ATOM 0 HD13 ILE A 45 -1.373 -2.383 -1.434 1.00 62.31 H new ATOM 690 N TRP A 46 -4.945 2.098 -2.221 1.00 43.44 N ATOM 691 CA TRP A 46 -6.322 2.404 -2.643 1.00 31.21 C ATOM 692 C TRP A 46 -6.790 1.284 -3.598 1.00 41.03 C ATOM 693 O TRP A 46 -6.217 1.110 -4.693 1.00 43.11 O ATOM 694 CB TRP A 46 -6.344 3.784 -3.367 1.00 13.05 C ATOM 695 CG TRP A 46 -5.888 4.946 -2.504 1.00 40.04 C ATOM 696 CD1 TRP A 46 -4.596 5.270 -2.170 1.00 71.33 C ATOM 697 CD2 TRP A 46 -6.713 5.966 -1.917 1.00 74.34 C ATOM 698 NE1 TRP A 46 -4.579 6.391 -1.378 1.00 22.14 N ATOM 699 CE2 TRP A 46 -5.859 6.848 -1.224 1.00 60.21 C ATOM 700 CE3 TRP A 46 -8.091 6.216 -1.904 1.00 41.00 C ATOM 701 CZ2 TRP A 46 -6.333 7.954 -0.526 1.00 2.13 C ATOM 702 CZ3 TRP A 46 -8.561 7.322 -1.214 1.00 71.11 C ATOM 703 CH2 TRP A 46 -7.685 8.183 -0.538 1.00 40.33 C ATOM 0 H TRP A 46 -4.278 2.131 -2.992 1.00 43.44 H new ATOM 0 HA TRP A 46 -6.990 2.455 -1.783 1.00 31.21 H new ATOM 0 HB2 TRP A 46 -5.706 3.729 -4.249 1.00 13.05 H new ATOM 0 HB3 TRP A 46 -7.357 3.982 -3.718 1.00 13.05 H new ATOM 0 HD1 TRP A 46 -3.720 4.722 -2.485 1.00 71.33 H new ATOM 0 HE1 TRP A 46 -3.746 6.815 -0.970 1.00 22.14 H new ATOM 0 HE3 TRP A 46 -8.774 5.559 -2.422 1.00 41.00 H new ATOM 0 HZ2 TRP A 46 -5.660 8.609 0.007 1.00 2.13 H new ATOM 0 HZ3 TRP A 46 -9.622 7.524 -1.197 1.00 71.11 H new ATOM 0 HH2 TRP A 46 -8.082 9.042 -0.017 1.00 40.33 H new ATOM 714 N THR A 47 -7.796 0.495 -3.170 1.00 31.42 N ATOM 715 CA THR A 47 -8.353 -0.595 -3.995 1.00 14.33 C ATOM 716 C THR A 47 -9.351 -0.047 -5.039 1.00 31.55 C ATOM 717 O THR A 47 -9.748 1.125 -4.980 1.00 2.50 O ATOM 718 CB THR A 47 -9.047 -1.673 -3.105 1.00 11.22 C ATOM 719 OG1 THR A 47 -10.079 -1.052 -2.338 1.00 42.13 O ATOM 720 CG2 THR A 47 -8.043 -2.363 -2.159 1.00 53.23 C ATOM 0 H THR A 47 -8.239 0.593 -2.257 1.00 31.42 H new ATOM 0 HA THR A 47 -7.522 -1.064 -4.523 1.00 14.33 H new ATOM 0 HB THR A 47 -9.467 -2.437 -3.759 1.00 11.22 H new ATOM 0 HG1 THR A 47 -9.677 -0.514 -1.624 1.00 42.13 H new ATOM 0 HG21 THR A 47 -8.564 -3.107 -1.556 1.00 53.23 H new ATOM 0 HG22 THR A 47 -7.266 -2.852 -2.747 1.00 53.23 H new ATOM 0 HG23 THR A 47 -7.589 -1.619 -1.505 1.00 53.23 H new ATOM 728 N LYS A 48 -9.748 -0.916 -5.991 1.00 2.03 N ATOM 729 CA LYS A 48 -10.703 -0.580 -7.074 1.00 44.44 C ATOM 730 C LYS A 48 -12.132 -0.352 -6.535 1.00 64.25 C ATOM 731 O LYS A 48 -12.959 0.288 -7.194 1.00 34.13 O ATOM 732 CB LYS A 48 -10.712 -1.690 -8.167 1.00 11.23 C ATOM 733 CG LYS A 48 -11.205 -3.080 -7.689 1.00 10.14 C ATOM 734 CD LYS A 48 -11.338 -4.108 -8.836 1.00 73.31 C ATOM 735 CE LYS A 48 -12.339 -3.676 -9.930 1.00 34.32 C ATOM 736 NZ LYS A 48 -12.622 -4.779 -10.894 1.00 54.31 N ATOM 0 H LYS A 48 -9.414 -1.879 -6.033 1.00 2.03 H new ATOM 0 HA LYS A 48 -10.364 0.355 -7.520 1.00 44.44 H new ATOM 0 HB2 LYS A 48 -11.345 -1.361 -8.991 1.00 11.23 H new ATOM 0 HB3 LYS A 48 -9.702 -1.796 -8.563 1.00 11.23 H new ATOM 0 HG2 LYS A 48 -10.512 -3.467 -6.942 1.00 10.14 H new ATOM 0 HG3 LYS A 48 -12.172 -2.966 -7.198 1.00 10.14 H new ATOM 0 HD2 LYS A 48 -10.359 -4.264 -9.290 1.00 73.31 H new ATOM 0 HD3 LYS A 48 -11.654 -5.065 -8.422 1.00 73.31 H new ATOM 0 HE2 LYS A 48 -13.270 -3.354 -9.463 1.00 34.32 H new ATOM 0 HE3 LYS A 48 -11.939 -2.817 -10.469 1.00 34.32 H new ATOM 0 HZ1 LYS A 48 -13.298 -4.448 -11.612 1.00 54.31 H new ATOM 0 HZ2 LYS A 48 -11.738 -5.069 -11.359 1.00 54.31 H new ATOM 0 HZ3 LYS A 48 -13.028 -5.590 -10.384 1.00 54.31 H new ATOM 750 N MET A 49 -12.402 -0.888 -5.329 1.00 53.34 N ATOM 751 CA MET A 49 -13.681 -0.682 -4.610 1.00 51.25 C ATOM 752 C MET A 49 -13.595 0.542 -3.672 1.00 31.43 C ATOM 753 O MET A 49 -14.501 0.774 -2.862 1.00 22.54 O ATOM 754 CB MET A 49 -14.086 -1.968 -3.827 1.00 55.14 C ATOM 755 CG MET A 49 -13.149 -2.388 -2.682 1.00 50.32 C ATOM 756 SD MET A 49 -13.715 -3.884 -1.841 1.00 5.44 S ATOM 757 CE MET A 49 -13.658 -5.106 -3.159 1.00 55.23 C ATOM 0 H MET A 49 -11.741 -1.477 -4.823 1.00 53.34 H new ATOM 0 HA MET A 49 -14.459 -0.480 -5.347 1.00 51.25 H new ATOM 0 HB2 MET A 49 -15.084 -1.819 -3.416 1.00 55.14 H new ATOM 0 HB3 MET A 49 -14.153 -2.794 -4.535 1.00 55.14 H new ATOM 0 HG2 MET A 49 -12.147 -2.554 -3.079 1.00 50.32 H new ATOM 0 HG3 MET A 49 -13.075 -1.575 -1.960 1.00 50.32 H new ATOM 0 HE1 MET A 49 -13.666 -6.107 -2.728 1.00 55.23 H new ATOM 0 HE2 MET A 49 -14.526 -4.983 -3.807 1.00 55.23 H new ATOM 0 HE3 MET A 49 -12.747 -4.970 -3.742 1.00 55.23 H new ATOM 767 N LYS A 50 -12.475 1.307 -3.804 1.00 35.41 N ATOM 768 CA LYS A 50 -12.230 2.590 -3.093 1.00 60.11 C ATOM 769 C LYS A 50 -12.051 2.372 -1.581 1.00 41.52 C ATOM 770 O LYS A 50 -12.207 3.310 -0.788 1.00 22.05 O ATOM 771 CB LYS A 50 -13.342 3.663 -3.397 1.00 31.11 C ATOM 772 CG LYS A 50 -13.243 4.374 -4.774 1.00 1.22 C ATOM 773 CD LYS A 50 -13.319 3.403 -5.977 1.00 64.45 C ATOM 774 CE LYS A 50 -13.293 4.115 -7.331 1.00 14.42 C ATOM 775 NZ LYS A 50 -13.299 3.152 -8.466 1.00 62.54 N ATOM 0 H LYS A 50 -11.705 1.042 -4.419 1.00 35.41 H new ATOM 0 HA LYS A 50 -11.293 2.991 -3.480 1.00 60.11 H new ATOM 0 HB2 LYS A 50 -14.316 3.177 -3.330 1.00 31.11 H new ATOM 0 HB3 LYS A 50 -13.310 4.422 -2.615 1.00 31.11 H new ATOM 0 HG2 LYS A 50 -14.048 5.105 -4.855 1.00 1.22 H new ATOM 0 HG3 LYS A 50 -12.305 4.927 -4.822 1.00 1.22 H new ATOM 0 HD2 LYS A 50 -12.483 2.705 -5.925 1.00 64.45 H new ATOM 0 HD3 LYS A 50 -14.232 2.813 -5.902 1.00 64.45 H new ATOM 0 HE2 LYS A 50 -14.157 4.775 -7.411 1.00 14.42 H new ATOM 0 HE3 LYS A 50 -12.405 4.744 -7.393 1.00 14.42 H new ATOM 0 HZ1 LYS A 50 -12.516 3.374 -9.114 1.00 62.54 H new ATOM 0 HZ2 LYS A 50 -13.184 2.185 -8.101 1.00 62.54 H new ATOM 0 HZ3 LYS A 50 -14.202 3.224 -8.977 1.00 62.54 H new ATOM 789 N LYS A 51 -11.691 1.128 -1.194 1.00 44.21 N ATOM 790 CA LYS A 51 -11.382 0.788 0.199 1.00 43.01 C ATOM 791 C LYS A 51 -9.929 1.235 0.461 1.00 53.31 C ATOM 792 O LYS A 51 -8.999 0.826 -0.260 1.00 53.03 O ATOM 793 CB LYS A 51 -11.588 -0.753 0.441 1.00 3.41 C ATOM 794 CG LYS A 51 -11.869 -1.187 1.907 1.00 64.04 C ATOM 795 CD LYS A 51 -10.657 -1.057 2.860 1.00 53.43 C ATOM 796 CE LYS A 51 -11.000 -1.457 4.308 1.00 74.53 C ATOM 797 NZ LYS A 51 -11.485 -2.862 4.405 1.00 44.04 N ATOM 0 H LYS A 51 -11.609 0.342 -1.839 1.00 44.21 H new ATOM 0 HA LYS A 51 -12.049 1.297 0.895 1.00 43.01 H new ATOM 0 HB2 LYS A 51 -12.418 -1.089 -0.181 1.00 3.41 H new ATOM 0 HB3 LYS A 51 -10.697 -1.276 0.094 1.00 3.41 H new ATOM 0 HG2 LYS A 51 -12.689 -0.586 2.299 1.00 64.04 H new ATOM 0 HG3 LYS A 51 -12.205 -2.224 1.907 1.00 64.04 H new ATOM 0 HD2 LYS A 51 -9.844 -1.685 2.496 1.00 53.43 H new ATOM 0 HD3 LYS A 51 -10.297 -0.028 2.846 1.00 53.43 H new ATOM 0 HE2 LYS A 51 -10.117 -1.335 4.935 1.00 74.53 H new ATOM 0 HE3 LYS A 51 -11.763 -0.783 4.698 1.00 74.53 H new ATOM 0 HZ1 LYS A 51 -11.574 -3.130 5.406 1.00 44.04 H new ATOM 0 HZ2 LYS A 51 -12.412 -2.942 3.941 1.00 44.04 H new ATOM 0 HZ3 LYS A 51 -10.808 -3.496 3.936 1.00 44.04 H new ATOM 811 N VAL A 52 -9.760 2.093 1.474 1.00 41.14 N ATOM 812 CA VAL A 52 -8.463 2.658 1.860 1.00 30.52 C ATOM 813 C VAL A 52 -7.849 1.773 2.946 1.00 62.01 C ATOM 814 O VAL A 52 -8.530 1.435 3.916 1.00 53.54 O ATOM 815 CB VAL A 52 -8.618 4.128 2.407 1.00 53.30 C ATOM 816 CG1 VAL A 52 -7.244 4.748 2.747 1.00 53.03 C ATOM 817 CG2 VAL A 52 -9.389 5.016 1.401 1.00 64.22 C ATOM 0 H VAL A 52 -10.532 2.418 2.056 1.00 41.14 H new ATOM 0 HA VAL A 52 -7.819 2.693 0.981 1.00 30.52 H new ATOM 0 HB VAL A 52 -9.198 4.078 3.328 1.00 53.30 H new ATOM 0 HG11 VAL A 52 -7.385 5.762 3.122 1.00 53.03 H new ATOM 0 HG12 VAL A 52 -6.751 4.145 3.509 1.00 53.03 H new ATOM 0 HG13 VAL A 52 -6.625 4.775 1.850 1.00 53.03 H new ATOM 0 HG21 VAL A 52 -9.482 6.025 1.803 1.00 64.22 H new ATOM 0 HG22 VAL A 52 -8.847 5.050 0.456 1.00 64.22 H new ATOM 0 HG23 VAL A 52 -10.382 4.599 1.234 1.00 64.22 H new ATOM 827 N ILE A 53 -6.582 1.378 2.774 1.00 51.33 N ATOM 828 CA ILE A 53 -5.829 0.612 3.785 1.00 21.21 C ATOM 829 C ILE A 53 -4.430 1.209 3.953 1.00 4.55 C ATOM 830 O ILE A 53 -3.896 1.840 3.036 1.00 55.14 O ATOM 831 CB ILE A 53 -5.703 -0.925 3.432 1.00 35.23 C ATOM 832 CG1 ILE A 53 -5.110 -1.123 2.006 1.00 2.11 C ATOM 833 CG2 ILE A 53 -7.056 -1.653 3.586 1.00 4.30 C ATOM 834 CD1 ILE A 53 -4.823 -2.560 1.628 1.00 71.44 C ATOM 0 H ILE A 53 -6.046 1.579 1.930 1.00 51.33 H new ATOM 0 HA ILE A 53 -6.392 0.684 4.715 1.00 21.21 H new ATOM 0 HB ILE A 53 -5.011 -1.373 4.145 1.00 35.23 H new ATOM 0 HG12 ILE A 53 -5.804 -0.703 1.278 1.00 2.11 H new ATOM 0 HG13 ILE A 53 -4.185 -0.551 1.931 1.00 2.11 H new ATOM 0 HG21 ILE A 53 -6.933 -2.707 3.336 1.00 4.30 H new ATOM 0 HG22 ILE A 53 -7.403 -1.563 4.615 1.00 4.30 H new ATOM 0 HG23 ILE A 53 -7.789 -1.204 2.916 1.00 4.30 H new ATOM 0 HD11 ILE A 53 -4.413 -2.596 0.619 1.00 71.44 H new ATOM 0 HD12 ILE A 53 -4.102 -2.983 2.328 1.00 71.44 H new ATOM 0 HD13 ILE A 53 -5.747 -3.137 1.665 1.00 71.44 H new ATOM 846 N CYS A 54 -3.862 1.001 5.142 1.00 33.53 N ATOM 847 CA CYS A 54 -2.473 1.344 5.454 1.00 64.21 C ATOM 848 C CYS A 54 -1.671 0.049 5.602 1.00 21.31 C ATOM 849 O CYS A 54 -2.082 -0.854 6.345 1.00 45.52 O ATOM 850 CB CYS A 54 -2.384 2.126 6.770 1.00 1.02 C ATOM 851 SG CYS A 54 -3.137 3.775 6.754 1.00 24.33 S ATOM 0 H CYS A 54 -4.361 0.583 5.927 1.00 33.53 H new ATOM 0 HA CYS A 54 -2.076 1.963 4.649 1.00 64.21 H new ATOM 0 HB2 CYS A 54 -2.859 1.537 7.555 1.00 1.02 H new ATOM 0 HB3 CYS A 54 -1.333 2.229 7.040 1.00 1.02 H new ATOM 856 N VAL A 55 -0.542 -0.037 4.893 1.00 64.22 N ATOM 857 CA VAL A 55 0.402 -1.159 5.010 1.00 64.41 C ATOM 858 C VAL A 55 1.800 -0.591 5.334 1.00 60.31 C ATOM 859 O VAL A 55 2.184 0.475 4.832 1.00 60.15 O ATOM 860 CB VAL A 55 0.431 -2.045 3.702 1.00 45.03 C ATOM 861 CG1 VAL A 55 -0.988 -2.549 3.353 1.00 3.52 C ATOM 862 CG2 VAL A 55 1.053 -1.299 2.507 1.00 33.25 C ATOM 0 H VAL A 55 -0.253 0.671 4.218 1.00 64.22 H new ATOM 0 HA VAL A 55 0.076 -1.817 5.815 1.00 64.41 H new ATOM 0 HB VAL A 55 1.068 -2.905 3.910 1.00 45.03 H new ATOM 0 HG11 VAL A 55 -0.946 -3.157 2.449 1.00 3.52 H new ATOM 0 HG12 VAL A 55 -1.374 -3.150 4.177 1.00 3.52 H new ATOM 0 HG13 VAL A 55 -1.646 -1.696 3.186 1.00 3.52 H new ATOM 0 HG21 VAL A 55 1.051 -1.948 1.632 1.00 33.25 H new ATOM 0 HG22 VAL A 55 0.471 -0.402 2.295 1.00 33.25 H new ATOM 0 HG23 VAL A 55 2.078 -1.018 2.747 1.00 33.25 H new ATOM 872 N ASN A 56 2.526 -1.286 6.215 1.00 5.03 N ATOM 873 CA ASN A 56 3.887 -0.904 6.619 1.00 73.25 C ATOM 874 C ASN A 56 4.860 -1.372 5.506 1.00 63.44 C ATOM 875 O ASN A 56 4.790 -2.532 5.107 1.00 61.41 O ATOM 876 CB ASN A 56 4.219 -1.541 8.006 1.00 24.20 C ATOM 877 CG ASN A 56 5.478 -0.974 8.688 1.00 42.03 C ATOM 878 OD1 ASN A 56 6.478 -0.637 8.052 1.00 55.31 O ATOM 879 ND2 ASN A 56 5.431 -0.869 10.006 1.00 1.43 N ATOM 0 H ASN A 56 2.187 -2.133 6.671 1.00 5.03 H new ATOM 0 HA ASN A 56 3.982 0.176 6.735 1.00 73.25 H new ATOM 0 HB2 ASN A 56 3.367 -1.398 8.670 1.00 24.20 H new ATOM 0 HB3 ASN A 56 4.345 -2.616 7.876 1.00 24.20 H new ATOM 0 HD21 ASN A 56 6.234 -0.503 10.517 1.00 1.43 H new ATOM 0 HD22 ASN A 56 4.592 -1.154 10.511 1.00 1.43 H new ATOM 886 N PRO A 57 5.756 -0.474 4.962 1.00 74.24 N ATOM 887 CA PRO A 57 6.679 -0.797 3.818 1.00 62.35 C ATOM 888 C PRO A 57 7.584 -2.033 4.050 1.00 14.25 C ATOM 889 O PRO A 57 8.084 -2.631 3.085 1.00 44.14 O ATOM 890 CB PRO A 57 7.526 0.504 3.653 1.00 3.33 C ATOM 891 CG PRO A 57 7.358 1.229 4.956 1.00 20.10 C ATOM 892 CD PRO A 57 5.938 0.942 5.388 1.00 35.14 C ATOM 0 HA PRO A 57 6.112 -1.074 2.929 1.00 62.35 H new ATOM 0 HB2 PRO A 57 8.574 0.274 3.459 1.00 3.33 H new ATOM 0 HB3 PRO A 57 7.171 1.105 2.816 1.00 3.33 H new ATOM 0 HG2 PRO A 57 8.074 0.877 5.698 1.00 20.10 H new ATOM 0 HG3 PRO A 57 7.524 2.299 4.836 1.00 20.10 H new ATOM 0 HD2 PRO A 57 5.808 1.063 6.463 1.00 35.14 H new ATOM 0 HD3 PRO A 57 5.223 1.607 4.904 1.00 35.14 H new ATOM 900 N ARG A 58 7.787 -2.401 5.332 1.00 60.04 N ATOM 901 CA ARG A 58 8.603 -3.578 5.720 1.00 43.14 C ATOM 902 C ARG A 58 7.881 -4.925 5.426 1.00 13.41 C ATOM 903 O ARG A 58 8.492 -5.997 5.573 1.00 74.43 O ATOM 904 CB ARG A 58 9.005 -3.496 7.223 1.00 61.22 C ATOM 905 CG ARG A 58 7.840 -3.664 8.233 1.00 71.41 C ATOM 906 CD ARG A 58 8.281 -3.451 9.695 1.00 73.42 C ATOM 907 NE ARG A 58 7.156 -3.589 10.647 1.00 54.50 N ATOM 908 CZ ARG A 58 7.220 -4.192 11.850 1.00 71.43 C ATOM 909 NH1 ARG A 58 8.352 -4.739 12.289 1.00 61.25 N ATOM 910 NH2 ARG A 58 6.137 -4.240 12.616 1.00 70.53 N ATOM 0 H ARG A 58 7.394 -1.896 6.126 1.00 60.04 H new ATOM 0 HA ARG A 58 9.504 -3.555 5.107 1.00 43.14 H new ATOM 0 HB2 ARG A 58 9.752 -4.264 7.424 1.00 61.22 H new ATOM 0 HB3 ARG A 58 9.483 -2.533 7.402 1.00 61.22 H new ATOM 0 HG2 ARG A 58 7.049 -2.954 7.990 1.00 71.41 H new ATOM 0 HG3 ARG A 58 7.416 -4.662 8.128 1.00 71.41 H new ATOM 0 HD2 ARG A 58 9.058 -4.173 9.947 1.00 73.42 H new ATOM 0 HD3 ARG A 58 8.722 -2.460 9.798 1.00 73.42 H new ATOM 0 HE ARG A 58 6.257 -3.195 10.369 1.00 54.50 H new ATOM 0 HH11 ARG A 58 9.192 -4.706 11.711 1.00 61.25 H new ATOM 0 HH12 ARG A 58 8.379 -5.191 13.203 1.00 61.25 H new ATOM 0 HH21 ARG A 58 5.265 -3.822 12.292 1.00 70.53 H new ATOM 0 HH22 ARG A 58 6.177 -4.695 13.528 1.00 70.53 H new ATOM 924 N ALA A 59 6.589 -4.852 5.021 1.00 4.15 N ATOM 925 CA ALA A 59 5.763 -6.031 4.687 1.00 64.52 C ATOM 926 C ALA A 59 6.364 -6.796 3.494 1.00 63.02 C ATOM 927 O ALA A 59 6.556 -6.235 2.407 1.00 42.34 O ATOM 928 CB ALA A 59 4.306 -5.611 4.387 1.00 2.41 C ATOM 0 H ALA A 59 6.092 -3.968 4.918 1.00 4.15 H new ATOM 0 HA ALA A 59 5.755 -6.696 5.550 1.00 64.52 H new ATOM 0 HB1 ALA A 59 3.716 -6.494 4.144 1.00 2.41 H new ATOM 0 HB2 ALA A 59 3.881 -5.121 5.263 1.00 2.41 H new ATOM 0 HB3 ALA A 59 4.293 -4.922 3.543 1.00 2.41 H new ATOM 934 N LYS A 60 6.643 -8.086 3.730 1.00 64.11 N ATOM 935 CA LYS A 60 7.362 -8.958 2.789 1.00 72.04 C ATOM 936 C LYS A 60 6.550 -9.212 1.506 1.00 51.31 C ATOM 937 O LYS A 60 7.112 -9.240 0.407 1.00 23.22 O ATOM 938 CB LYS A 60 7.738 -10.300 3.472 1.00 1.22 C ATOM 939 CG LYS A 60 8.573 -10.130 4.763 1.00 4.01 C ATOM 940 CD LYS A 60 8.998 -11.485 5.371 1.00 1.30 C ATOM 941 CE LYS A 60 9.757 -11.336 6.702 1.00 0.30 C ATOM 942 NZ LYS A 60 8.910 -10.759 7.782 1.00 33.41 N ATOM 0 H LYS A 60 6.372 -8.560 4.592 1.00 64.11 H new ATOM 0 HA LYS A 60 8.277 -8.442 2.498 1.00 72.04 H new ATOM 0 HB2 LYS A 60 6.824 -10.844 3.710 1.00 1.22 H new ATOM 0 HB3 LYS A 60 8.299 -10.912 2.766 1.00 1.22 H new ATOM 0 HG2 LYS A 60 9.462 -9.539 4.543 1.00 4.01 H new ATOM 0 HG3 LYS A 60 7.993 -9.571 5.497 1.00 4.01 H new ATOM 0 HD2 LYS A 60 8.112 -12.099 5.531 1.00 1.30 H new ATOM 0 HD3 LYS A 60 9.628 -12.015 4.657 1.00 1.30 H new ATOM 0 HE2 LYS A 60 10.126 -12.312 7.017 1.00 0.30 H new ATOM 0 HE3 LYS A 60 10.629 -10.700 6.550 1.00 0.30 H new ATOM 0 HZ1 LYS A 60 9.428 -10.789 8.683 1.00 33.41 H new ATOM 0 HZ2 LYS A 60 8.676 -9.773 7.550 1.00 33.41 H new ATOM 0 HZ3 LYS A 60 8.033 -11.312 7.868 1.00 33.41 H new ATOM 956 N TRP A 61 5.220 -9.370 1.657 1.00 11.40 N ATOM 957 CA TRP A 61 4.306 -9.602 0.519 1.00 51.31 C ATOM 958 C TRP A 61 4.255 -8.375 -0.425 1.00 54.34 C ATOM 959 O TRP A 61 4.093 -8.525 -1.639 1.00 44.13 O ATOM 960 CB TRP A 61 2.881 -9.984 1.022 1.00 3.34 C ATOM 961 CG TRP A 61 2.181 -8.920 1.847 1.00 53.32 C ATOM 962 CD1 TRP A 61 2.216 -8.769 3.204 1.00 21.24 C ATOM 963 CD2 TRP A 61 1.332 -7.871 1.354 1.00 25.53 C ATOM 964 NE1 TRP A 61 1.455 -7.691 3.579 1.00 12.21 N ATOM 965 CE2 TRP A 61 0.905 -7.126 2.461 1.00 52.14 C ATOM 966 CE3 TRP A 61 0.906 -7.492 0.075 1.00 72.01 C ATOM 967 CZ2 TRP A 61 0.077 -6.023 2.334 1.00 41.33 C ATOM 968 CZ3 TRP A 61 0.080 -6.400 -0.053 1.00 34.43 C ATOM 969 CH2 TRP A 61 -0.328 -5.673 1.072 1.00 40.34 C ATOM 0 H TRP A 61 4.752 -9.341 2.563 1.00 11.40 H new ATOM 0 HA TRP A 61 4.698 -10.441 -0.057 1.00 51.31 H new ATOM 0 HB2 TRP A 61 2.259 -10.219 0.158 1.00 3.34 H new ATOM 0 HB3 TRP A 61 2.955 -10.893 1.618 1.00 3.34 H new ATOM 0 HD1 TRP A 61 2.763 -9.406 3.883 1.00 21.24 H new ATOM 0 HE1 TRP A 61 1.321 -7.364 4.536 1.00 12.21 H new ATOM 0 HE3 TRP A 61 1.221 -8.048 -0.796 1.00 72.01 H new ATOM 0 HZ2 TRP A 61 -0.239 -5.458 3.199 1.00 41.33 H new ATOM 0 HZ3 TRP A 61 -0.258 -6.099 -1.034 1.00 34.43 H new ATOM 0 HH2 TRP A 61 -0.976 -4.818 0.943 1.00 40.34 H new ATOM 980 N LEU A 62 4.418 -7.167 0.159 1.00 34.14 N ATOM 981 CA LEU A 62 4.400 -5.891 -0.585 1.00 21.34 C ATOM 982 C LEU A 62 5.665 -5.745 -1.461 1.00 43.44 C ATOM 983 O LEU A 62 5.638 -5.071 -2.496 1.00 71.31 O ATOM 984 CB LEU A 62 4.304 -4.706 0.403 1.00 65.22 C ATOM 985 CG LEU A 62 4.230 -3.274 -0.238 1.00 63.44 C ATOM 986 CD1 LEU A 62 2.879 -3.032 -0.947 1.00 34.41 C ATOM 987 CD2 LEU A 62 4.542 -2.184 0.797 1.00 20.10 C ATOM 0 H LEU A 62 4.566 -7.051 1.162 1.00 34.14 H new ATOM 0 HA LEU A 62 3.528 -5.888 -1.239 1.00 21.34 H new ATOM 0 HB2 LEU A 62 3.420 -4.849 1.025 1.00 65.22 H new ATOM 0 HB3 LEU A 62 5.169 -4.741 1.065 1.00 65.22 H new ATOM 0 HG LEU A 62 5.000 -3.218 -1.007 1.00 63.44 H new ATOM 0 HD11 LEU A 62 2.868 -2.030 -1.377 1.00 34.41 H new ATOM 0 HD12 LEU A 62 2.747 -3.769 -1.739 1.00 34.41 H new ATOM 0 HD13 LEU A 62 2.067 -3.126 -0.225 1.00 34.41 H new ATOM 0 HD21 LEU A 62 4.483 -1.204 0.323 1.00 20.10 H new ATOM 0 HD22 LEU A 62 3.819 -2.237 1.611 1.00 20.10 H new ATOM 0 HD23 LEU A 62 5.546 -2.335 1.193 1.00 20.10 H new ATOM 999 N GLN A 63 6.769 -6.401 -1.036 1.00 52.00 N ATOM 1000 CA GLN A 63 8.043 -6.404 -1.785 1.00 24.13 C ATOM 1001 C GLN A 63 7.873 -7.006 -3.201 1.00 71.41 C ATOM 1002 O GLN A 63 8.624 -6.662 -4.119 1.00 21.40 O ATOM 1003 CB GLN A 63 9.142 -7.165 -1.005 1.00 42.22 C ATOM 1004 CG GLN A 63 9.509 -6.548 0.358 1.00 4.00 C ATOM 1005 CD GLN A 63 10.642 -7.300 1.059 1.00 24.21 C ATOM 1006 OE1 GLN A 63 10.407 -8.217 1.847 1.00 72.24 O ATOM 1007 NE2 GLN A 63 11.879 -6.956 0.745 1.00 63.40 N ATOM 0 H GLN A 63 6.801 -6.939 -0.170 1.00 52.00 H new ATOM 0 HA GLN A 63 8.353 -5.365 -1.899 1.00 24.13 H new ATOM 0 HB2 GLN A 63 8.811 -8.191 -0.847 1.00 42.22 H new ATOM 0 HB3 GLN A 63 10.040 -7.211 -1.621 1.00 42.22 H new ATOM 0 HG2 GLN A 63 9.802 -5.508 0.215 1.00 4.00 H new ATOM 0 HG3 GLN A 63 8.628 -6.545 1.000 1.00 4.00 H new ATOM 0 HE21 GLN A 63 12.045 -6.193 0.089 1.00 63.40 H new ATOM 0 HE22 GLN A 63 12.667 -7.454 1.158 1.00 63.40 H new ATOM 1016 N ARG A 64 6.857 -7.889 -3.361 1.00 30.54 N ATOM 1017 CA ARG A 64 6.477 -8.457 -4.672 1.00 43.01 C ATOM 1018 C ARG A 64 5.980 -7.333 -5.608 1.00 43.11 C ATOM 1019 O ARG A 64 6.351 -7.288 -6.780 1.00 70.12 O ATOM 1020 CB ARG A 64 5.384 -9.568 -4.526 1.00 75.22 C ATOM 1021 CG ARG A 64 5.889 -10.956 -4.039 1.00 23.34 C ATOM 1022 CD ARG A 64 6.421 -10.983 -2.589 1.00 32.01 C ATOM 1023 NE ARG A 64 6.771 -12.356 -2.154 1.00 15.15 N ATOM 1024 CZ ARG A 64 7.512 -12.672 -1.076 1.00 33.01 C ATOM 1025 NH1 ARG A 64 8.013 -11.737 -0.282 1.00 54.40 N ATOM 1026 NH2 ARG A 64 7.762 -13.942 -0.800 1.00 41.33 N ATOM 0 H ARG A 64 6.283 -8.224 -2.588 1.00 30.54 H new ATOM 0 HA ARG A 64 7.362 -8.923 -5.106 1.00 43.01 H new ATOM 0 HB2 ARG A 64 4.624 -9.214 -3.829 1.00 75.22 H new ATOM 0 HB3 ARG A 64 4.895 -9.699 -5.491 1.00 75.22 H new ATOM 0 HG2 ARG A 64 5.073 -11.674 -4.124 1.00 23.34 H new ATOM 0 HG3 ARG A 64 6.681 -11.293 -4.707 1.00 23.34 H new ATOM 0 HD2 ARG A 64 7.300 -10.343 -2.513 1.00 32.01 H new ATOM 0 HD3 ARG A 64 5.667 -10.571 -1.918 1.00 32.01 H new ATOM 0 HE ARG A 64 6.420 -13.128 -2.721 1.00 15.15 H new ATOM 0 HH11 ARG A 64 7.840 -10.752 -0.482 1.00 54.40 H new ATOM 0 HH12 ARG A 64 8.572 -12.002 0.529 1.00 54.40 H new ATOM 0 HH21 ARG A 64 7.393 -14.677 -1.403 1.00 41.33 H new ATOM 0 HH22 ARG A 64 8.323 -14.186 0.016 1.00 41.33 H new ATOM 1040 N LEU A 65 5.176 -6.402 -5.042 1.00 32.02 N ATOM 1041 CA LEU A 65 4.625 -5.237 -5.779 1.00 41.11 C ATOM 1042 C LEU A 65 5.761 -4.263 -6.151 1.00 30.45 C ATOM 1043 O LEU A 65 5.786 -3.729 -7.267 1.00 21.15 O ATOM 1044 CB LEU A 65 3.523 -4.494 -4.935 1.00 30.45 C ATOM 1045 CG LEU A 65 2.063 -5.098 -4.912 1.00 35.15 C ATOM 1046 CD1 LEU A 65 1.395 -5.061 -6.315 1.00 43.22 C ATOM 1047 CD2 LEU A 65 2.014 -6.529 -4.303 1.00 34.02 C ATOM 0 H LEU A 65 4.891 -6.436 -4.063 1.00 32.02 H new ATOM 0 HA LEU A 65 4.155 -5.605 -6.691 1.00 41.11 H new ATOM 0 HB2 LEU A 65 3.875 -4.437 -3.905 1.00 30.45 H new ATOM 0 HB3 LEU A 65 3.454 -3.471 -5.305 1.00 30.45 H new ATOM 0 HG LEU A 65 1.482 -4.453 -4.252 1.00 35.15 H new ATOM 0 HD11 LEU A 65 0.393 -5.486 -6.252 1.00 43.22 H new ATOM 0 HD12 LEU A 65 1.331 -4.029 -6.660 1.00 43.22 H new ATOM 0 HD13 LEU A 65 1.992 -5.642 -7.018 1.00 43.22 H new ATOM 0 HD21 LEU A 65 0.987 -6.894 -4.313 1.00 34.02 H new ATOM 0 HD22 LEU A 65 2.642 -7.197 -4.893 1.00 34.02 H new ATOM 0 HD23 LEU A 65 2.379 -6.500 -3.276 1.00 34.02 H new ATOM 1059 N LEU A 66 6.708 -4.069 -5.203 1.00 14.13 N ATOM 1060 CA LEU A 66 7.898 -3.209 -5.403 1.00 3.03 C ATOM 1061 C LEU A 66 8.819 -3.791 -6.505 1.00 35.24 C ATOM 1062 O LEU A 66 9.483 -3.045 -7.224 1.00 74.10 O ATOM 1063 CB LEU A 66 8.686 -3.029 -4.064 1.00 64.00 C ATOM 1064 CG LEU A 66 7.875 -2.463 -2.846 1.00 23.55 C ATOM 1065 CD1 LEU A 66 8.775 -2.277 -1.601 1.00 60.30 C ATOM 1066 CD2 LEU A 66 7.142 -1.148 -3.204 1.00 74.43 C ATOM 0 H LEU A 66 6.669 -4.503 -4.281 1.00 14.13 H new ATOM 0 HA LEU A 66 7.554 -2.228 -5.730 1.00 3.03 H new ATOM 0 HB2 LEU A 66 9.100 -3.996 -3.779 1.00 64.00 H new ATOM 0 HB3 LEU A 66 9.529 -2.364 -4.251 1.00 64.00 H new ATOM 0 HG LEU A 66 7.115 -3.204 -2.599 1.00 23.55 H new ATOM 0 HD11 LEU A 66 8.180 -1.883 -0.777 1.00 60.30 H new ATOM 0 HD12 LEU A 66 9.202 -3.238 -1.314 1.00 60.30 H new ATOM 0 HD13 LEU A 66 9.579 -1.578 -1.834 1.00 60.30 H new ATOM 0 HD21 LEU A 66 6.592 -0.789 -2.334 1.00 74.43 H new ATOM 0 HD22 LEU A 66 7.871 -0.397 -3.508 1.00 74.43 H new ATOM 0 HD23 LEU A 66 6.446 -1.331 -4.023 1.00 74.43 H new ATOM 1078 N ARG A 67 8.835 -5.132 -6.630 1.00 73.03 N ATOM 1079 CA ARG A 67 9.608 -5.837 -7.675 1.00 1.32 C ATOM 1080 C ARG A 67 8.883 -5.776 -9.038 1.00 4.31 C ATOM 1081 O ARG A 67 9.530 -5.696 -10.089 1.00 34.21 O ATOM 1082 CB ARG A 67 9.861 -7.312 -7.256 1.00 65.32 C ATOM 1083 CG ARG A 67 10.700 -8.130 -8.268 1.00 25.45 C ATOM 1084 CD ARG A 67 10.985 -9.569 -7.806 1.00 55.30 C ATOM 1085 NE ARG A 67 11.673 -10.345 -8.857 1.00 73.00 N ATOM 1086 CZ ARG A 67 12.537 -11.350 -8.653 1.00 5.31 C ATOM 1087 NH1 ARG A 67 12.864 -11.741 -7.420 1.00 32.50 N ATOM 1088 NH2 ARG A 67 13.062 -11.978 -9.700 1.00 33.44 N ATOM 0 H ARG A 67 8.315 -5.756 -6.013 1.00 73.03 H new ATOM 0 HA ARG A 67 10.569 -5.335 -7.784 1.00 1.32 H new ATOM 0 HB2 ARG A 67 10.368 -7.321 -6.291 1.00 65.32 H new ATOM 0 HB3 ARG A 67 8.900 -7.807 -7.116 1.00 65.32 H new ATOM 0 HG2 ARG A 67 10.175 -8.160 -9.223 1.00 25.45 H new ATOM 0 HG3 ARG A 67 11.647 -7.618 -8.441 1.00 25.45 H new ATOM 0 HD2 ARG A 67 11.599 -9.549 -6.905 1.00 55.30 H new ATOM 0 HD3 ARG A 67 10.048 -10.061 -7.543 1.00 55.30 H new ATOM 0 HE ARG A 67 11.473 -10.094 -9.825 1.00 73.00 H new ATOM 0 HH11 ARG A 67 12.455 -11.273 -6.611 1.00 32.50 H new ATOM 0 HH12 ARG A 67 13.523 -12.508 -7.286 1.00 32.50 H new ATOM 0 HH21 ARG A 67 12.807 -11.694 -10.646 1.00 33.44 H new ATOM 0 HH22 ARG A 67 13.720 -12.744 -9.558 1.00 33.44 H new ATOM 1102 N HIS A 68 7.533 -5.802 -9.009 1.00 73.30 N ATOM 1103 CA HIS A 68 6.709 -5.768 -10.237 1.00 23.03 C ATOM 1104 C HIS A 68 6.802 -4.399 -10.948 1.00 33.32 C ATOM 1105 O HIS A 68 6.597 -4.325 -12.151 1.00 43.13 O ATOM 1106 CB HIS A 68 5.218 -6.118 -9.937 1.00 31.24 C ATOM 1107 CG HIS A 68 4.960 -7.565 -9.581 1.00 72.22 C ATOM 1108 ND1 HIS A 68 5.677 -8.623 -10.111 1.00 4.11 N ATOM 1109 CD2 HIS A 68 4.050 -8.130 -8.737 1.00 61.42 C ATOM 1110 CE1 HIS A 68 5.221 -9.757 -9.619 1.00 64.25 C ATOM 1111 NE2 HIS A 68 4.243 -9.482 -8.782 1.00 34.22 N ATOM 0 H HIS A 68 6.990 -5.847 -8.147 1.00 73.30 H new ATOM 0 HA HIS A 68 7.112 -6.528 -10.906 1.00 23.03 H new ATOM 0 HB2 HIS A 68 4.871 -5.490 -9.116 1.00 31.24 H new ATOM 0 HB3 HIS A 68 4.618 -5.862 -10.810 1.00 31.24 H new ATOM 0 HD2 HIS A 68 3.314 -7.607 -8.144 1.00 61.42 H new ATOM 0 HE1 HIS A 68 5.587 -10.744 -9.861 1.00 64.25 H new ATOM 0 HE2 HIS A 68 3.712 -10.171 -8.250 1.00 34.22 H new ATOM 1120 N VAL A 69 7.097 -3.320 -10.196 1.00 62.22 N ATOM 1121 CA VAL A 69 7.246 -1.956 -10.784 1.00 61.25 C ATOM 1122 C VAL A 69 8.712 -1.653 -11.184 1.00 74.32 C ATOM 1123 O VAL A 69 8.971 -0.653 -11.867 1.00 34.23 O ATOM 1124 CB VAL A 69 6.710 -0.820 -9.826 1.00 31.51 C ATOM 1125 CG1 VAL A 69 5.223 -1.046 -9.462 1.00 53.42 C ATOM 1126 CG2 VAL A 69 7.581 -0.666 -8.555 1.00 20.11 C ATOM 0 H VAL A 69 7.238 -3.356 -9.186 1.00 62.22 H new ATOM 0 HA VAL A 69 6.631 -1.957 -11.684 1.00 61.25 H new ATOM 0 HB VAL A 69 6.782 0.118 -10.377 1.00 31.51 H new ATOM 0 HG11 VAL A 69 4.885 -0.247 -8.802 1.00 53.42 H new ATOM 0 HG12 VAL A 69 4.622 -1.045 -10.371 1.00 53.42 H new ATOM 0 HG13 VAL A 69 5.114 -2.005 -8.956 1.00 53.42 H new ATOM 0 HG21 VAL A 69 7.173 0.127 -7.928 1.00 20.11 H new ATOM 0 HG22 VAL A 69 7.583 -1.604 -7.999 1.00 20.11 H new ATOM 0 HG23 VAL A 69 8.602 -0.412 -8.842 1.00 20.11 H new ATOM 1136 N GLN A 70 9.655 -2.514 -10.744 1.00 42.43 N ATOM 1137 CA GLN A 70 11.110 -2.378 -11.029 1.00 32.03 C ATOM 1138 C GLN A 70 11.410 -2.554 -12.541 1.00 4.42 C ATOM 1139 O GLN A 70 10.616 -3.155 -13.266 1.00 23.32 O ATOM 1140 CB GLN A 70 11.888 -3.429 -10.172 1.00 40.01 C ATOM 1141 CG GLN A 70 13.429 -3.477 -10.360 1.00 11.24 C ATOM 1142 CD GLN A 70 14.162 -2.180 -9.977 1.00 31.11 C ATOM 1143 OE1 GLN A 70 13.741 -1.436 -9.088 1.00 43.01 O ATOM 1144 NE2 GLN A 70 15.270 -1.896 -10.650 1.00 61.22 N ATOM 0 H GLN A 70 9.432 -3.331 -10.176 1.00 42.43 H new ATOM 0 HA GLN A 70 11.438 -1.374 -10.760 1.00 32.03 H new ATOM 0 HB2 GLN A 70 11.679 -3.233 -9.120 1.00 40.01 H new ATOM 0 HB3 GLN A 70 11.486 -4.417 -10.398 1.00 40.01 H new ATOM 0 HG2 GLN A 70 13.829 -4.295 -9.762 1.00 11.24 H new ATOM 0 HG3 GLN A 70 13.648 -3.708 -11.403 1.00 11.24 H new ATOM 0 HE21 GLN A 70 15.599 -2.527 -11.381 1.00 61.22 H new ATOM 0 HE22 GLN A 70 15.793 -1.047 -10.436 1.00 61.22 H new