USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 Set 1.1: A 41 LYS NZ :NH3+ 156:sc= 0.0151 (180deg=-0.375) USER MOD Set 1.2: A 50 ASN : amide:sc= -2.39 K(o=-2.4,f=-4.2) USER MOD Set 2.1: A 25 LYS NZ :NH3+ -169:sc= 0.498 (180deg=0) USER MOD Set 2.2: A 70 SER OG : rot 65:sc= 1.56 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= -2.24! (180deg=-2.43!) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc=-0.00571 (180deg=-0.138) USER MOD Single : A 38 TYR OH : rot 65:sc= 0.878 USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0399 (180deg=-0.236) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 55:sc= 0.294 USER MOD Single : A 57 ASN : amide:sc= -1.97! C(o=-2!,f=-5.9!) USER MOD Single : A 60 CYS SG : rot 57:sc= -0.239 USER MOD Single : A 69 GLN : amide:sc= -0.519 K(o=-0.52,f=-2.8!) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.841 F(o=-2.2!,f=-0.84) USER MOD Single : B 5 GLN : amide:sc= -1.99! C(o=-2!,f=-2.5!) USER MOD Single : B 6 THR OG1 : rot -160:sc= -0.129 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -11.195 -6.068 1.987 1.00 0.00 N ATOM 180 CA GLU A 19 -10.623 -7.288 1.424 1.00 0.00 C ATOM 181 C GLU A 19 -9.118 -7.145 1.221 1.00 0.00 C ATOM 182 O GLU A 19 -8.647 -6.139 0.690 1.00 0.00 O ATOM 183 CB GLU A 19 -11.294 -7.626 0.098 1.00 0.00 C ATOM 184 CG GLU A 19 -12.703 -8.164 0.260 1.00 0.00 C ATOM 185 CD GLU A 19 -12.746 -9.454 1.056 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.110 -10.439 0.625 1.00 0.00 O ATOM 187 OE2 GLU A 19 -13.417 -9.482 2.109 1.00 0.00 O ATOM 0 HA GLU A 19 -10.800 -8.098 2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.323 -6.732 -0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.689 -8.363 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.319 -7.414 0.756 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.139 -8.334 -0.725 1.00 0.00 H new ATOM 194 N GLU A 20 -8.370 -8.157 1.649 1.00 0.00 N ATOM 195 CA GLU A 20 -6.916 -8.147 1.517 1.00 0.00 C ATOM 196 C GLU A 20 -6.487 -8.540 0.106 1.00 0.00 C ATOM 197 O GLU A 20 -7.007 -9.497 -0.469 1.00 0.00 O ATOM 198 CB GLU A 20 -6.271 -9.091 2.537 1.00 0.00 C ATOM 199 CG GLU A 20 -6.524 -8.699 3.986 1.00 0.00 C ATOM 200 CD GLU A 20 -7.916 -9.061 4.469 1.00 0.00 C ATOM 201 OE1 GLU A 20 -8.640 -9.764 3.734 1.00 0.00 O ATOM 202 OE2 GLU A 20 -8.276 -8.656 5.595 1.00 0.00 O ATOM 0 H GLU A 20 -8.747 -8.996 2.091 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.576 -7.130 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.648 -10.100 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.196 -9.120 2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.787 -9.189 4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.376 -7.625 4.096 1.00 0.00 H new ATOM 209 N TYR A 21 -5.529 -7.797 -0.444 1.00 0.00 N ATOM 210 CA TYR A 21 -5.019 -8.067 -1.785 1.00 0.00 C ATOM 211 C TYR A 21 -3.502 -8.237 -1.771 1.00 0.00 C ATOM 212 O TYR A 21 -2.791 -7.506 -1.082 1.00 0.00 O ATOM 213 CB TYR A 21 -5.408 -6.944 -2.752 1.00 0.00 C ATOM 214 CG TYR A 21 -6.872 -6.941 -3.139 1.00 0.00 C ATOM 215 CD1 TYR A 21 -7.868 -6.754 -2.189 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.257 -7.121 -4.463 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.203 -6.749 -2.545 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.590 -7.117 -4.826 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.559 -6.931 -3.864 1.00 0.00 C ATOM 220 OH TYR A 21 -10.888 -6.927 -4.221 1.00 0.00 O ATOM 0 H TYR A 21 -5.090 -7.002 0.020 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.470 -8.998 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.162 -5.985 -2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.805 -7.032 -3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.594 -6.610 -1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.501 -7.266 -5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.964 -6.603 -1.793 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.871 -7.259 -5.859 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.967 -7.067 -5.188 1.00 0.00 H new ATOM 230 N VAL A 22 -3.019 -9.211 -2.536 1.00 0.00 N ATOM 231 CA VAL A 22 -1.588 -9.496 -2.620 1.00 0.00 C ATOM 232 C VAL A 22 -0.803 -8.282 -3.113 1.00 0.00 C ATOM 233 O VAL A 22 -1.274 -7.536 -3.970 1.00 0.00 O ATOM 234 CB VAL A 22 -1.310 -10.680 -3.566 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.165 -11.049 -3.546 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.173 -11.876 -3.196 1.00 0.00 C ATOM 0 H VAL A 22 -3.601 -9.821 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.261 -9.750 -1.612 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.569 -10.376 -4.580 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.340 -11.887 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.758 -10.194 -3.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.456 -11.331 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.962 -12.701 -3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.951 -12.182 -2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.225 -11.603 -3.273 1.00 0.00 H new ATOM 246 N VAL A 23 0.402 -8.099 -2.575 1.00 0.00 N ATOM 247 CA VAL A 23 1.256 -6.983 -2.970 1.00 0.00 C ATOM 248 C VAL A 23 2.725 -7.394 -3.003 1.00 0.00 C ATOM 249 O VAL A 23 3.224 -8.042 -2.083 1.00 0.00 O ATOM 250 CB VAL A 23 1.080 -5.772 -2.033 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.323 -6.151 -0.583 1.00 0.00 C ATOM 252 CG2 VAL A 23 1.995 -4.632 -2.457 1.00 0.00 C ATOM 0 H VAL A 23 0.807 -8.709 -1.865 1.00 0.00 H new ATOM 0 HA VAL A 23 0.947 -6.692 -3.974 1.00 0.00 H new ATOM 0 HB VAL A 23 0.047 -5.434 -2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.190 -5.273 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.614 -6.923 -0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.339 -6.529 -0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.857 -3.785 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.033 -4.964 -2.415 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.751 -4.329 -3.475 1.00 0.00 H new ATOM 262 N GLU A 24 3.406 -7.024 -4.086 1.00 0.00 N ATOM 263 CA GLU A 24 4.815 -7.361 -4.266 1.00 0.00 C ATOM 264 C GLU A 24 5.734 -6.449 -3.453 1.00 0.00 C ATOM 265 O GLU A 24 6.567 -6.928 -2.683 1.00 0.00 O ATOM 266 CB GLU A 24 5.184 -7.280 -5.749 1.00 0.00 C ATOM 267 CG GLU A 24 6.634 -7.635 -6.039 1.00 0.00 C ATOM 268 CD GLU A 24 6.974 -7.542 -7.515 1.00 0.00 C ATOM 269 OE1 GLU A 24 6.074 -7.202 -8.313 1.00 0.00 O ATOM 270 OE2 GLU A 24 8.140 -7.809 -7.873 1.00 0.00 O ATOM 0 H GLU A 24 3.002 -6.489 -4.854 1.00 0.00 H new ATOM 0 HA GLU A 24 4.957 -8.379 -3.903 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.535 -7.951 -6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.988 -6.270 -6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.287 -6.967 -5.477 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.834 -8.647 -5.687 1.00 0.00 H new ATOM 277 N LYS A 25 5.591 -5.137 -3.636 1.00 0.00 N ATOM 278 CA LYS A 25 6.431 -4.172 -2.924 1.00 0.00 C ATOM 279 C LYS A 25 5.960 -2.742 -3.161 1.00 0.00 C ATOM 280 O LYS A 25 5.480 -2.410 -4.246 1.00 0.00 O ATOM 281 CB LYS A 25 7.885 -4.303 -3.375 1.00 0.00 C ATOM 282 CG LYS A 25 8.819 -3.311 -2.701 1.00 0.00 C ATOM 283 CD LYS A 25 10.242 -3.440 -3.217 1.00 0.00 C ATOM 284 CE LYS A 25 11.152 -2.393 -2.596 1.00 0.00 C ATOM 285 NZ LYS A 25 12.551 -2.504 -3.092 1.00 0.00 N ATOM 0 H LYS A 25 4.907 -4.719 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 25 6.353 -4.392 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.232 -5.315 -3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.937 -4.163 -4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.459 -2.297 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.806 -3.474 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.624 -4.436 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.249 -3.333 -4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.766 -1.399 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.142 -2.502 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.173 -1.903 -2.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.865 -3.493 -3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.593 -2.193 -4.084 1.00 0.00 H new ATOM 299 N VAL A 26 6.107 -1.895 -2.145 1.00 0.00 N ATOM 300 CA VAL A 26 5.700 -0.503 -2.265 1.00 0.00 C ATOM 301 C VAL A 26 6.583 0.258 -3.236 1.00 0.00 C ATOM 302 O VAL A 26 7.806 0.120 -3.226 1.00 0.00 O ATOM 303 CB VAL A 26 5.705 0.246 -0.921 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.632 -0.291 -0.005 1.00 0.00 C ATOM 305 CG2 VAL A 26 7.060 0.172 -0.259 1.00 0.00 C ATOM 0 H VAL A 26 6.501 -2.148 -1.239 1.00 0.00 H new ATOM 0 HA VAL A 26 4.677 -0.541 -2.639 1.00 0.00 H new ATOM 0 HB VAL A 26 5.489 1.295 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.654 0.253 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.656 -0.164 -0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.810 -1.350 0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.032 0.710 0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.319 -0.871 -0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.808 0.623 -0.911 1.00 0.00 H new ATOM 315 N LEU A 27 5.949 1.072 -4.065 1.00 0.00 N ATOM 316 CA LEU A 27 6.663 1.873 -5.038 1.00 0.00 C ATOM 317 C LEU A 27 7.180 3.158 -4.407 1.00 0.00 C ATOM 318 O LEU A 27 8.143 3.745 -4.902 1.00 0.00 O ATOM 319 CB LEU A 27 5.772 2.206 -6.240 1.00 0.00 C ATOM 320 CG LEU A 27 5.343 1.013 -7.101 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.427 0.081 -6.326 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.663 1.493 -8.374 1.00 0.00 C ATOM 0 H LEU A 27 4.936 1.193 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 27 7.512 1.285 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.876 2.709 -5.876 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.301 2.917 -6.875 1.00 0.00 H new ATOM 0 HG LEU A 27 6.238 0.454 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.138 -0.756 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.950 -0.294 -5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.535 0.624 -6.014 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.365 0.633 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.781 2.079 -8.116 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.355 2.111 -8.945 1.00 0.00 H new ATOM 334 N ASP A 28 6.543 3.601 -3.314 1.00 0.00 N ATOM 335 CA ASP A 28 6.977 4.836 -2.653 1.00 0.00 C ATOM 336 C ASP A 28 6.115 5.160 -1.428 1.00 0.00 C ATOM 337 O ASP A 28 5.604 4.260 -0.761 1.00 0.00 O ATOM 338 CB ASP A 28 6.932 6.001 -3.654 1.00 0.00 C ATOM 339 CG ASP A 28 7.797 7.175 -3.234 1.00 0.00 C ATOM 340 OD1 ASP A 28 9.021 6.984 -3.077 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.251 8.286 -3.069 1.00 0.00 O ATOM 0 H ASP A 28 5.746 3.136 -2.879 1.00 0.00 H new ATOM 0 HA ASP A 28 7.999 4.689 -2.304 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.259 5.646 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.901 6.337 -3.766 1.00 0.00 H new ATOM 346 N ARG A 29 5.964 6.455 -1.139 1.00 0.00 N ATOM 347 CA ARG A 29 5.178 6.915 0.001 1.00 0.00 C ATOM 348 C ARG A 29 4.952 8.424 -0.079 1.00 0.00 C ATOM 349 O ARG A 29 5.840 9.172 -0.491 1.00 0.00 O ATOM 350 CB ARG A 29 5.889 6.575 1.312 1.00 0.00 C ATOM 351 CG ARG A 29 7.223 7.286 1.480 1.00 0.00 C ATOM 352 CD ARG A 29 7.883 6.934 2.804 1.00 0.00 C ATOM 353 NE ARG A 29 9.143 7.648 2.992 1.00 0.00 N ATOM 354 CZ ARG A 29 9.918 7.509 4.064 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.566 6.682 5.039 1.00 0.00 N ATOM 356 NH2 ARG A 29 11.047 8.198 4.161 1.00 0.00 N ATOM 0 H ARG A 29 6.382 7.207 -1.687 1.00 0.00 H new ATOM 0 HA ARG A 29 4.214 6.408 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.239 6.836 2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.052 5.498 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.886 7.015 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.071 8.364 1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.204 7.174 3.623 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.065 5.860 2.845 1.00 0.00 H new ATOM 0 HE ARG A 29 9.446 8.290 2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.699 6.150 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.163 6.578 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.322 8.835 3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.641 8.091 4.983 1.00 0.00 H new ATOM 370 N ARG A 30 3.763 8.868 0.318 1.00 0.00 N ATOM 371 CA ARG A 30 3.431 10.289 0.292 1.00 0.00 C ATOM 372 C ARG A 30 2.340 10.615 1.308 1.00 0.00 C ATOM 373 O ARG A 30 1.294 9.970 1.337 1.00 0.00 O ATOM 374 CB ARG A 30 2.979 10.704 -1.110 1.00 0.00 C ATOM 375 CG ARG A 30 1.775 9.928 -1.619 1.00 0.00 C ATOM 376 CD ARG A 30 1.356 10.392 -3.004 1.00 0.00 C ATOM 377 NE ARG A 30 0.973 11.801 -3.016 1.00 0.00 N ATOM 378 CZ ARG A 30 0.558 12.443 -4.104 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.471 11.802 -5.263 1.00 0.00 N ATOM 380 NH2 ARG A 30 0.229 13.725 -4.035 1.00 0.00 N ATOM 0 H ARG A 30 3.015 8.266 0.661 1.00 0.00 H new ATOM 0 HA ARG A 30 4.328 10.849 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.739 11.767 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.808 10.568 -1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.012 8.864 -1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.943 10.051 -0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.177 10.233 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.519 9.786 -3.352 1.00 0.00 H new ATOM 0 HE ARG A 30 1.027 12.322 -2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.723 10.815 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.152 12.296 -6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.294 14.221 -3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.089 14.216 -4.871 1.00 0.00 H new ATOM 394 N VAL A 31 2.588 11.622 2.139 1.00 0.00 N ATOM 395 CA VAL A 31 1.618 12.028 3.148 1.00 0.00 C ATOM 396 C VAL A 31 0.492 12.861 2.546 1.00 0.00 C ATOM 397 O VAL A 31 0.712 13.692 1.665 1.00 0.00 O ATOM 398 CB VAL A 31 2.280 12.814 4.302 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.240 13.572 5.116 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.054 11.869 5.203 1.00 0.00 C ATOM 0 H VAL A 31 3.449 12.169 2.134 1.00 0.00 H new ATOM 0 HA VAL A 31 1.197 11.107 3.552 1.00 0.00 H new ATOM 0 HB VAL A 31 2.968 13.538 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.734 14.116 5.921 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.715 14.276 4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.525 12.867 5.540 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.516 12.435 6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.374 11.126 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.828 11.366 4.624 1.00 0.00 H new ATOM 410 N VAL A 32 -0.711 12.634 3.056 1.00 0.00 N ATOM 411 CA VAL A 32 -1.898 13.349 2.621 1.00 0.00 C ATOM 412 C VAL A 32 -2.841 13.509 3.803 1.00 0.00 C ATOM 413 O VAL A 32 -3.039 12.567 4.569 1.00 0.00 O ATOM 414 CB VAL A 32 -2.634 12.618 1.478 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.744 12.496 0.250 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.114 11.248 1.933 1.00 0.00 C ATOM 0 H VAL A 32 -0.889 11.945 3.787 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.582 14.321 2.241 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.507 13.211 1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.285 11.977 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.462 13.491 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.847 11.932 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.630 10.752 1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.259 10.647 2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.798 11.363 2.774 1.00 0.00 H new ATOM 426 N LYS A 33 -3.393 14.708 3.961 1.00 0.00 N ATOM 427 CA LYS A 33 -4.298 15.005 5.070 1.00 0.00 C ATOM 428 C LYS A 33 -3.753 14.441 6.384 1.00 0.00 C ATOM 429 O LYS A 33 -4.510 13.967 7.232 1.00 0.00 O ATOM 430 CB LYS A 33 -5.712 14.470 4.791 1.00 0.00 C ATOM 431 CG LYS A 33 -5.805 12.955 4.689 1.00 0.00 C ATOM 432 CD LYS A 33 -7.212 12.504 4.331 1.00 0.00 C ATOM 433 CE LYS A 33 -7.307 10.989 4.247 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.956 10.338 5.540 1.00 0.00 N ATOM 0 H LYS A 33 -3.229 15.494 3.332 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.363 16.089 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.378 14.810 5.584 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.075 14.907 3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.104 12.597 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.509 12.507 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.915 12.873 5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.504 12.941 3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.319 10.704 3.960 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.640 10.626 3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.209 9.330 5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.934 10.432 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.479 10.797 6.313 1.00 0.00 H new ATOM 448 N GLY A 34 -2.431 14.514 6.547 1.00 0.00 N ATOM 449 CA GLY A 34 -1.797 14.025 7.761 1.00 0.00 C ATOM 450 C GLY A 34 -1.432 12.549 7.712 1.00 0.00 C ATOM 451 O GLY A 34 -0.447 12.132 8.321 1.00 0.00 O ATOM 0 H GLY A 34 -1.788 14.904 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.894 14.607 7.948 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.467 14.196 8.604 1.00 0.00 H new ATOM 455 N LYS A 35 -2.227 11.754 7.004 1.00 0.00 N ATOM 456 CA LYS A 35 -1.984 10.321 6.902 1.00 0.00 C ATOM 457 C LYS A 35 -1.098 9.976 5.713 1.00 0.00 C ATOM 458 O LYS A 35 -1.341 10.417 4.592 1.00 0.00 O ATOM 459 CB LYS A 35 -3.307 9.574 6.800 1.00 0.00 C ATOM 460 CG LYS A 35 -4.113 9.600 8.085 1.00 0.00 C ATOM 461 CD LYS A 35 -5.378 8.770 7.967 1.00 0.00 C ATOM 462 CE LYS A 35 -6.127 8.718 9.286 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.564 10.071 9.731 1.00 0.00 N ATOM 0 H LYS A 35 -3.047 12.079 6.492 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.457 10.012 7.805 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.902 10.011 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.111 8.538 6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.504 9.221 8.905 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.374 10.629 8.331 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.023 9.193 7.196 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.124 7.758 7.650 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.998 8.071 9.183 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.488 8.274 10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.212 9.978 10.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.733 10.628 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.052 10.553 8.949 1.00 0.00 H new ATOM 477 N VAL A 36 -0.074 9.171 5.971 1.00 0.00 N ATOM 478 CA VAL A 36 0.855 8.748 4.931 1.00 0.00 C ATOM 479 C VAL A 36 0.294 7.580 4.123 1.00 0.00 C ATOM 480 O VAL A 36 -0.327 6.672 4.676 1.00 0.00 O ATOM 481 CB VAL A 36 2.216 8.341 5.531 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.059 7.154 6.470 1.00 0.00 C ATOM 483 CG2 VAL A 36 3.218 8.033 4.428 1.00 0.00 C ATOM 0 H VAL A 36 0.134 8.797 6.897 1.00 0.00 H new ATOM 0 HA VAL A 36 0.996 9.602 4.268 1.00 0.00 H new ATOM 0 HB VAL A 36 2.598 9.181 6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.032 6.884 6.881 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.382 7.420 7.282 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.650 6.306 5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.172 7.748 4.872 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.844 7.213 3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.357 8.917 3.806 1.00 0.00 H new ATOM 493 N GLU A 37 0.528 7.604 2.812 1.00 0.00 N ATOM 494 CA GLU A 37 0.058 6.538 1.931 1.00 0.00 C ATOM 495 C GLU A 37 1.199 6.015 1.065 1.00 0.00 C ATOM 496 O GLU A 37 1.890 6.781 0.396 1.00 0.00 O ATOM 497 CB GLU A 37 -1.093 7.027 1.046 1.00 0.00 C ATOM 498 CG GLU A 37 -0.705 8.146 0.097 1.00 0.00 C ATOM 499 CD GLU A 37 -1.866 8.613 -0.761 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.898 9.024 -0.190 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.742 8.569 -2.003 1.00 0.00 O ATOM 0 H GLU A 37 1.039 8.349 2.338 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.309 5.724 2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.474 6.187 0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.908 7.370 1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.321 8.989 0.672 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.105 7.806 -0.548 1.00 0.00 H new ATOM 508 N TYR A 38 1.385 4.703 1.086 1.00 0.00 N ATOM 509 CA TYR A 38 2.434 4.057 0.304 1.00 0.00 C ATOM 510 C TYR A 38 1.861 3.451 -0.968 1.00 0.00 C ATOM 511 O TYR A 38 0.746 2.934 -0.969 1.00 0.00 O ATOM 512 CB TYR A 38 3.135 2.972 1.127 1.00 0.00 C ATOM 513 CG TYR A 38 4.068 3.517 2.187 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.602 4.353 3.194 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.419 3.192 2.176 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.457 4.850 4.159 1.00 0.00 C ATOM 517 CE2 TYR A 38 6.280 3.685 3.138 1.00 0.00 C ATOM 518 CZ TYR A 38 5.794 4.513 4.127 1.00 0.00 C ATOM 519 OH TYR A 38 6.648 5.006 5.087 1.00 0.00 O ATOM 0 H TYR A 38 0.820 4.060 1.640 1.00 0.00 H new ATOM 0 HA TYR A 38 3.165 4.818 0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.380 2.348 1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.701 2.328 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.556 4.618 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.803 2.543 1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.080 5.500 4.935 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.328 3.423 3.115 1.00 0.00 H new ATOM 0 HH TYR A 38 6.392 4.654 5.965 1.00 0.00 H new ATOM 529 N LEU A 39 2.633 3.509 -2.045 1.00 0.00 N ATOM 530 CA LEU A 39 2.208 2.946 -3.319 1.00 0.00 C ATOM 531 C LEU A 39 2.496 1.452 -3.336 1.00 0.00 C ATOM 532 O LEU A 39 3.502 1.020 -2.796 1.00 0.00 O ATOM 533 CB LEU A 39 2.928 3.644 -4.477 1.00 0.00 C ATOM 534 CG LEU A 39 2.571 3.132 -5.874 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.082 2.886 -5.987 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.024 4.119 -6.938 1.00 0.00 C ATOM 0 H LEU A 39 3.557 3.940 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 39 1.136 3.103 -3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.706 4.710 -4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.003 3.536 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 39 3.091 2.188 -6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.848 2.522 -6.988 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.779 2.142 -5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.545 3.817 -5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.761 3.737 -7.924 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.532 5.078 -6.778 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.104 4.251 -6.876 1.00 0.00 H new ATOM 548 N LEU A 40 1.611 0.659 -3.936 1.00 0.00 N ATOM 549 CA LEU A 40 1.810 -0.789 -3.981 1.00 0.00 C ATOM 550 C LEU A 40 1.545 -1.354 -5.372 1.00 0.00 C ATOM 551 O LEU A 40 0.522 -1.060 -5.990 1.00 0.00 O ATOM 552 CB LEU A 40 0.913 -1.496 -2.956 1.00 0.00 C ATOM 553 CG LEU A 40 1.264 -1.235 -1.488 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.827 0.150 -1.069 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.634 -2.277 -0.580 1.00 0.00 C ATOM 0 H LEU A 40 0.760 0.988 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 40 2.855 -0.975 -3.731 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.118 -1.187 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.958 -2.570 -3.138 1.00 0.00 H new ATOM 0 HG LEU A 40 2.347 -1.305 -1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.087 0.313 -0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.330 0.893 -1.688 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.252 0.245 -1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.901 -2.066 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.450 -2.247 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.999 -3.267 -0.854 1.00 0.00 H new ATOM 567 N LYS A 41 2.477 -2.176 -5.853 1.00 0.00 N ATOM 568 CA LYS A 41 2.351 -2.799 -7.166 1.00 0.00 C ATOM 569 C LYS A 41 1.367 -3.963 -7.108 1.00 0.00 C ATOM 570 O LYS A 41 1.764 -5.129 -7.111 1.00 0.00 O ATOM 571 CB LYS A 41 3.720 -3.279 -7.661 1.00 0.00 C ATOM 572 CG LYS A 41 3.695 -3.867 -9.065 1.00 0.00 C ATOM 573 CD LYS A 41 3.159 -2.869 -10.080 1.00 0.00 C ATOM 574 CE LYS A 41 3.186 -3.437 -11.489 1.00 0.00 C ATOM 575 NZ LYS A 41 2.663 -2.466 -12.490 1.00 0.00 N ATOM 0 H LYS A 41 3.329 -2.425 -5.350 1.00 0.00 H new ATOM 0 HA LYS A 41 1.969 -2.058 -7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.417 -2.441 -7.640 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.103 -4.030 -6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.702 -4.172 -9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.076 -4.764 -9.074 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.137 -2.594 -9.817 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.754 -1.956 -10.043 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.208 -3.712 -11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.591 -4.350 -11.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.053 -2.690 -13.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.625 -2.526 -12.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.945 -1.502 -12.219 1.00 0.00 H new ATOM 589 N TRP A 42 0.080 -3.636 -7.032 1.00 0.00 N ATOM 590 CA TRP A 42 -0.967 -4.647 -6.948 1.00 0.00 C ATOM 591 C TRP A 42 -0.895 -5.626 -8.116 1.00 0.00 C ATOM 592 O TRP A 42 -0.915 -5.231 -9.282 1.00 0.00 O ATOM 593 CB TRP A 42 -2.340 -3.972 -6.882 1.00 0.00 C ATOM 594 CG TRP A 42 -2.473 -3.070 -5.693 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.697 -1.719 -5.694 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.361 -3.456 -4.319 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.729 -1.249 -4.404 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.525 -2.296 -3.544 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.139 -4.673 -3.667 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.470 -2.320 -2.155 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -2.086 -4.691 -2.289 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.250 -3.520 -1.548 1.00 0.00 C ATOM 0 H TRP A 42 -0.263 -2.675 -7.027 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.814 -5.223 -6.036 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.503 -3.396 -7.793 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.117 -4.736 -6.845 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.829 -1.113 -6.578 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.880 -0.278 -4.130 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.011 -5.584 -4.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.597 -1.417 -1.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -1.915 -5.626 -1.776 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.202 -3.566 -0.470 1.00 0.00 H new ATOM 613 N LYS A 43 -0.802 -6.910 -7.778 1.00 0.00 N ATOM 614 CA LYS A 43 -0.714 -7.975 -8.771 1.00 0.00 C ATOM 615 C LYS A 43 -1.989 -8.075 -9.599 1.00 0.00 C ATOM 616 O LYS A 43 -3.094 -7.912 -9.081 1.00 0.00 O ATOM 617 CB LYS A 43 -0.433 -9.310 -8.076 1.00 0.00 C ATOM 618 CG LYS A 43 -0.329 -10.494 -9.024 1.00 0.00 C ATOM 619 CD LYS A 43 -0.074 -11.788 -8.267 1.00 0.00 C ATOM 620 CE LYS A 43 0.032 -12.976 -9.210 1.00 0.00 C ATOM 621 NZ LYS A 43 -1.216 -13.172 -9.998 1.00 0.00 N ATOM 0 H LYS A 43 -0.786 -7.239 -6.813 1.00 0.00 H new ATOM 0 HA LYS A 43 0.105 -7.737 -9.450 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.497 -9.226 -7.514 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.226 -9.505 -7.354 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.250 -10.583 -9.600 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.478 -10.322 -9.737 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.846 -11.697 -7.690 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.881 -11.959 -7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.871 -12.826 -9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.244 -13.878 -8.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.200 -14.111 -10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.040 -13.103 -9.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.281 -12.439 -10.733 1.00 0.00 H new ATOM 635 N GLY A 44 -1.822 -8.344 -10.891 1.00 0.00 N ATOM 636 CA GLY A 44 -2.959 -8.461 -11.783 1.00 0.00 C ATOM 637 C GLY A 44 -3.505 -7.110 -12.198 1.00 0.00 C ATOM 638 O GLY A 44 -3.827 -6.894 -13.367 1.00 0.00 O ATOM 0 H GLY A 44 -0.915 -8.483 -11.336 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.665 -9.020 -12.671 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.746 -9.033 -11.292 1.00 0.00 H new ATOM 642 N PHE A 45 -3.609 -6.199 -11.238 1.00 0.00 N ATOM 643 CA PHE A 45 -4.117 -4.861 -11.504 1.00 0.00 C ATOM 644 C PHE A 45 -3.131 -4.064 -12.354 1.00 0.00 C ATOM 645 O PHE A 45 -1.921 -4.119 -12.134 1.00 0.00 O ATOM 646 CB PHE A 45 -4.403 -4.122 -10.191 1.00 0.00 C ATOM 647 CG PHE A 45 -5.532 -4.714 -9.384 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.572 -6.071 -9.098 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.551 -3.906 -8.906 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.607 -6.608 -8.356 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.587 -4.438 -8.162 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.615 -5.790 -7.887 1.00 0.00 C ATOM 0 H PHE A 45 -3.347 -6.364 -10.266 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.049 -4.959 -12.060 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.498 -4.120 -9.583 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.638 -3.082 -10.416 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.785 -6.716 -9.460 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.535 -2.847 -9.118 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.627 -7.667 -8.143 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.374 -3.796 -7.796 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.424 -6.207 -7.306 1.00 0.00 H new ATOM 662 N SER A 46 -3.660 -3.327 -13.326 1.00 0.00 N ATOM 663 CA SER A 46 -2.834 -2.516 -14.218 1.00 0.00 C ATOM 664 C SER A 46 -1.978 -1.529 -13.429 1.00 0.00 C ATOM 665 O SER A 46 -2.342 -1.122 -12.326 1.00 0.00 O ATOM 666 CB SER A 46 -3.715 -1.760 -15.214 1.00 0.00 C ATOM 667 OG SER A 46 -4.476 -2.655 -16.006 1.00 0.00 O ATOM 0 H SER A 46 -4.660 -3.274 -13.517 1.00 0.00 H new ATOM 0 HA SER A 46 -2.170 -3.187 -14.763 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.383 -1.088 -14.676 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.091 -1.140 -15.858 1.00 0.00 H new ATOM 0 HG SER A 46 -5.031 -2.146 -16.633 1.00 0.00 H new ATOM 673 N ASP A 47 -0.837 -1.151 -14.003 1.00 0.00 N ATOM 674 CA ASP A 47 0.073 -0.211 -13.355 1.00 0.00 C ATOM 675 C ASP A 47 -0.670 1.049 -12.924 1.00 0.00 C ATOM 676 O ASP A 47 -0.504 1.531 -11.805 1.00 0.00 O ATOM 677 CB ASP A 47 1.218 0.157 -14.300 1.00 0.00 C ATOM 678 CG ASP A 47 2.194 1.135 -13.674 1.00 0.00 C ATOM 679 OD1 ASP A 47 2.802 0.787 -12.640 1.00 0.00 O ATOM 680 OD2 ASP A 47 2.348 2.249 -14.216 1.00 0.00 O ATOM 0 H ASP A 47 -0.522 -1.482 -14.915 1.00 0.00 H new ATOM 0 HA ASP A 47 0.485 -0.693 -12.468 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.751 -0.748 -14.590 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.808 0.591 -15.212 1.00 0.00 H new ATOM 685 N GLU A 48 -1.500 1.573 -13.817 1.00 0.00 N ATOM 686 CA GLU A 48 -2.277 2.765 -13.526 1.00 0.00 C ATOM 687 C GLU A 48 -3.249 2.499 -12.381 1.00 0.00 C ATOM 688 O GLU A 48 -3.536 3.383 -11.574 1.00 0.00 O ATOM 689 CB GLU A 48 -3.041 3.208 -14.772 1.00 0.00 C ATOM 690 CG GLU A 48 -2.139 3.542 -15.949 1.00 0.00 C ATOM 691 CD GLU A 48 -2.918 3.977 -17.174 1.00 0.00 C ATOM 692 OE1 GLU A 48 -3.740 3.178 -17.670 1.00 0.00 O ATOM 693 OE2 GLU A 48 -2.707 5.117 -17.638 1.00 0.00 O ATOM 0 H GLU A 48 -1.651 1.188 -14.750 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.596 3.562 -13.226 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.731 2.417 -15.066 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.644 4.082 -14.527 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.450 4.336 -15.660 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.535 2.670 -16.198 1.00 0.00 H new ATOM 700 N ASP A 49 -3.754 1.270 -12.327 1.00 0.00 N ATOM 701 CA ASP A 49 -4.700 0.866 -11.293 1.00 0.00 C ATOM 702 C ASP A 49 -4.080 0.964 -9.902 1.00 0.00 C ATOM 703 O ASP A 49 -4.798 1.122 -8.913 1.00 0.00 O ATOM 704 CB ASP A 49 -5.186 -0.563 -11.545 1.00 0.00 C ATOM 705 CG ASP A 49 -6.349 -0.949 -10.650 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.175 -0.946 -9.414 1.00 0.00 O ATOM 707 OD2 ASP A 49 -7.435 -1.253 -11.188 1.00 0.00 O ATOM 0 H ASP A 49 -3.522 0.533 -12.992 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.549 1.548 -11.337 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.486 -0.662 -12.588 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.361 -1.257 -11.383 1.00 0.00 H new ATOM 712 N ASN A 50 -2.750 0.861 -9.824 1.00 0.00 N ATOM 713 CA ASN A 50 -2.056 0.931 -8.537 1.00 0.00 C ATOM 714 C ASN A 50 -2.636 2.041 -7.672 1.00 0.00 C ATOM 715 O ASN A 50 -2.907 3.142 -8.152 1.00 0.00 O ATOM 716 CB ASN A 50 -0.552 1.154 -8.725 1.00 0.00 C ATOM 717 CG ASN A 50 0.160 -0.072 -9.263 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.009 -1.177 -8.748 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.982 0.122 -10.286 1.00 0.00 N ATOM 0 H ASN A 50 -2.138 0.730 -10.629 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.202 -0.026 -8.035 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.396 1.989 -9.408 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.109 1.436 -7.770 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.504 -0.662 -10.676 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.092 1.055 -10.682 1.00 0.00 H new ATOM 726 N THR A 51 -2.840 1.733 -6.398 1.00 0.00 N ATOM 727 CA THR A 51 -3.407 2.689 -5.461 1.00 0.00 C ATOM 728 C THR A 51 -2.579 2.754 -4.183 1.00 0.00 C ATOM 729 O THR A 51 -2.002 1.756 -3.760 1.00 0.00 O ATOM 730 CB THR A 51 -4.860 2.311 -5.114 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.671 2.346 -6.294 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.439 3.252 -4.072 1.00 0.00 C ATOM 0 H THR A 51 -2.620 0.824 -5.990 1.00 0.00 H new ATOM 0 HA THR A 51 -3.396 3.669 -5.938 1.00 0.00 H new ATOM 0 HB THR A 51 -4.855 1.302 -4.702 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.270 1.776 -6.983 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.465 2.960 -3.848 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.840 3.201 -3.163 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.428 4.272 -4.457 1.00 0.00 H new ATOM 740 N TRP A 52 -2.516 3.938 -3.579 1.00 0.00 N ATOM 741 CA TRP A 52 -1.757 4.135 -2.355 1.00 0.00 C ATOM 742 C TRP A 52 -2.634 3.870 -1.134 1.00 0.00 C ATOM 743 O TRP A 52 -3.681 4.495 -0.965 1.00 0.00 O ATOM 744 CB TRP A 52 -1.205 5.556 -2.312 1.00 0.00 C ATOM 745 CG TRP A 52 -0.409 5.917 -3.531 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.830 5.902 -4.833 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.956 6.327 -3.560 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.197 6.278 -5.664 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.302 6.550 -4.905 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.919 6.530 -2.576 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.573 6.967 -5.286 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.179 6.941 -2.952 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.498 7.157 -4.298 1.00 0.00 C ATOM 0 H TRP A 52 -2.985 4.776 -3.922 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.926 3.430 -2.339 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.033 6.257 -2.205 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.576 5.668 -1.429 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.824 5.634 -5.159 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.144 6.344 -6.681 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.682 6.368 -1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.820 7.134 -6.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.933 7.099 -2.196 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.494 7.480 -4.561 1.00 0.00 H new ATOM 764 N GLU A 53 -2.203 2.940 -0.290 1.00 0.00 N ATOM 765 CA GLU A 53 -2.953 2.589 0.913 1.00 0.00 C ATOM 766 C GLU A 53 -2.264 3.128 2.162 1.00 0.00 C ATOM 767 O GLU A 53 -1.042 3.279 2.187 1.00 0.00 O ATOM 768 CB GLU A 53 -3.104 1.071 1.033 1.00 0.00 C ATOM 769 CG GLU A 53 -3.922 0.432 -0.076 1.00 0.00 C ATOM 770 CD GLU A 53 -3.364 0.718 -1.451 1.00 0.00 C ATOM 771 OE1 GLU A 53 -2.152 0.502 -1.652 1.00 0.00 O ATOM 772 OE2 GLU A 53 -4.140 1.152 -2.327 1.00 0.00 O ATOM 0 H GLU A 53 -1.338 2.414 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.941 3.043 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.112 0.619 1.043 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.569 0.839 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.958 -0.646 0.080 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.948 0.797 -0.022 1.00 0.00 H new ATOM 779 N PRO A 54 -3.037 3.415 3.226 1.00 0.00 N ATOM 780 CA PRO A 54 -2.479 3.923 4.480 1.00 0.00 C ATOM 781 C PRO A 54 -1.428 2.978 5.044 1.00 0.00 C ATOM 782 O PRO A 54 -1.643 1.768 5.107 1.00 0.00 O ATOM 783 CB PRO A 54 -3.684 3.995 5.423 1.00 0.00 C ATOM 784 CG PRO A 54 -4.884 4.005 4.537 1.00 0.00 C ATOM 785 CD PRO A 54 -4.501 3.251 3.294 1.00 0.00 C ATOM 0 HA PRO A 54 -1.981 4.883 4.345 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.704 3.141 6.100 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.645 4.892 6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.735 3.534 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.180 5.026 4.296 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.784 2.200 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.992 3.659 2.410 1.00 0.00 H new ATOM 793 N GLU A 55 -0.291 3.532 5.447 1.00 0.00 N ATOM 794 CA GLU A 55 0.795 2.732 6.001 1.00 0.00 C ATOM 795 C GLU A 55 0.303 1.869 7.159 1.00 0.00 C ATOM 796 O GLU A 55 0.708 0.715 7.301 1.00 0.00 O ATOM 797 CB GLU A 55 1.938 3.640 6.466 1.00 0.00 C ATOM 798 CG GLU A 55 3.076 2.891 7.141 1.00 0.00 C ATOM 799 CD GLU A 55 4.191 3.812 7.598 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.916 4.716 8.415 1.00 0.00 O ATOM 801 OE2 GLU A 55 5.338 3.628 7.141 1.00 0.00 O ATOM 0 H GLU A 55 -0.097 4.532 5.401 1.00 0.00 H new ATOM 0 HA GLU A 55 1.164 2.071 5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.331 4.183 5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.542 4.383 7.159 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.687 2.344 8.000 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.481 2.152 6.449 1.00 0.00 H new ATOM 808 N GLU A 56 -0.571 2.435 7.983 1.00 0.00 N ATOM 809 CA GLU A 56 -1.118 1.715 9.128 1.00 0.00 C ATOM 810 C GLU A 56 -1.979 0.540 8.674 1.00 0.00 C ATOM 811 O GLU A 56 -1.885 -0.559 9.222 1.00 0.00 O ATOM 812 CB GLU A 56 -1.946 2.659 10.002 1.00 0.00 C ATOM 813 CG GLU A 56 -1.142 3.809 10.589 1.00 0.00 C ATOM 814 CD GLU A 56 -1.990 4.741 11.433 1.00 0.00 C ATOM 815 OE1 GLU A 56 -3.209 4.494 11.551 1.00 0.00 O ATOM 816 OE2 GLU A 56 -1.435 5.719 11.976 1.00 0.00 O ATOM 0 H GLU A 56 -0.916 3.389 7.880 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.284 1.326 9.712 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.765 3.065 9.408 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.394 2.088 10.815 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.333 3.408 11.199 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.681 4.376 9.780 1.00 0.00 H new ATOM 823 N ASN A 57 -2.821 0.781 7.674 1.00 0.00 N ATOM 824 CA ASN A 57 -3.705 -0.254 7.148 1.00 0.00 C ATOM 825 C ASN A 57 -2.920 -1.401 6.516 1.00 0.00 C ATOM 826 O ASN A 57 -3.364 -2.550 6.539 1.00 0.00 O ATOM 827 CB ASN A 57 -4.668 0.343 6.120 1.00 0.00 C ATOM 828 CG ASN A 57 -5.615 1.357 6.732 1.00 0.00 C ATOM 829 OD1 ASN A 57 -5.187 2.318 7.370 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.912 1.148 6.537 1.00 0.00 N ATOM 0 H ASN A 57 -2.910 1.685 7.211 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.272 -0.657 7.987 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.095 0.819 5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.246 -0.458 5.660 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.597 1.798 6.923 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.223 0.338 6.001 1.00 0.00 H new ATOM 837 N LEU A 58 -1.767 -1.085 5.932 1.00 0.00 N ATOM 838 CA LEU A 58 -0.943 -2.097 5.272 1.00 0.00 C ATOM 839 C LEU A 58 -0.621 -3.263 6.199 1.00 0.00 C ATOM 840 O LEU A 58 -0.127 -3.073 7.311 1.00 0.00 O ATOM 841 CB LEU A 58 0.369 -1.490 4.761 1.00 0.00 C ATOM 842 CG LEU A 58 0.231 -0.260 3.861 1.00 0.00 C ATOM 843 CD1 LEU A 58 1.517 -0.021 3.089 1.00 0.00 C ATOM 844 CD2 LEU A 58 -0.937 -0.415 2.905 1.00 0.00 C ATOM 0 H LEU A 58 -1.382 -0.141 5.902 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.526 -2.471 4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.981 -1.220 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.913 -2.259 4.212 1.00 0.00 H new ATOM 0 HG LEU A 58 0.038 0.604 4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.402 0.857 2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.337 0.142 3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.736 -0.891 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.013 0.472 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.779 -1.292 2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.859 -0.537 3.474 1.00 0.00 H new ATOM 856 N ASP A 59 -0.879 -4.474 5.714 1.00 0.00 N ATOM 857 CA ASP A 59 -0.592 -5.683 6.472 1.00 0.00 C ATOM 858 C ASP A 59 0.612 -6.386 5.853 1.00 0.00 C ATOM 859 O ASP A 59 0.612 -7.601 5.655 1.00 0.00 O ATOM 860 CB ASP A 59 -1.808 -6.615 6.485 1.00 0.00 C ATOM 861 CG ASP A 59 -1.622 -7.807 7.407 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.557 -7.901 8.054 1.00 0.00 O ATOM 863 OD2 ASP A 59 -2.544 -8.647 7.483 1.00 0.00 O ATOM 0 H ASP A 59 -1.288 -4.642 4.795 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.365 -5.415 7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.688 -6.053 6.797 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.999 -6.970 5.472 1.00 0.00 H new ATOM 868 N CYS A 60 1.633 -5.595 5.535 1.00 0.00 N ATOM 869 CA CYS A 60 2.850 -6.109 4.920 1.00 0.00 C ATOM 870 C CYS A 60 4.061 -5.271 5.328 1.00 0.00 C ATOM 871 O CYS A 60 4.719 -4.664 4.482 1.00 0.00 O ATOM 872 CB CYS A 60 2.707 -6.114 3.396 1.00 0.00 C ATOM 873 SG CYS A 60 2.365 -4.489 2.681 1.00 0.00 S ATOM 0 H CYS A 60 1.639 -4.588 5.695 1.00 0.00 H new ATOM 0 HA CYS A 60 3.005 -7.130 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.624 -6.506 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.904 -6.797 3.119 1.00 0.00 H new ATOM 0 HG CYS A 60 3.298 -3.655 3.033 1.00 0.00 H new ATOM 879 N PRO A 61 4.372 -5.224 6.637 1.00 0.00 N ATOM 880 CA PRO A 61 5.509 -4.454 7.153 1.00 0.00 C ATOM 881 C PRO A 61 6.803 -4.762 6.410 1.00 0.00 C ATOM 882 O PRO A 61 7.690 -3.915 6.311 1.00 0.00 O ATOM 883 CB PRO A 61 5.613 -4.904 8.611 1.00 0.00 C ATOM 884 CG PRO A 61 4.237 -5.344 8.972 1.00 0.00 C ATOM 885 CD PRO A 61 3.643 -5.920 7.716 1.00 0.00 C ATOM 0 HA PRO A 61 5.360 -3.381 7.033 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.331 -5.717 8.724 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.949 -4.090 9.253 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.262 -6.088 9.769 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.642 -4.506 9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.784 -7.000 7.664 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.570 -5.736 7.659 1.00 0.00 H new ATOM 893 N ASP A 62 6.907 -5.984 5.898 1.00 0.00 N ATOM 894 CA ASP A 62 8.095 -6.414 5.171 1.00 0.00 C ATOM 895 C ASP A 62 8.388 -5.499 3.983 1.00 0.00 C ATOM 896 O ASP A 62 9.531 -5.098 3.772 1.00 0.00 O ATOM 897 CB ASP A 62 7.922 -7.855 4.687 1.00 0.00 C ATOM 898 CG ASP A 62 9.145 -8.368 3.952 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.234 -8.399 4.562 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.013 -8.741 2.768 1.00 0.00 O ATOM 0 H ASP A 62 6.180 -6.696 5.974 1.00 0.00 H new ATOM 0 HA ASP A 62 8.942 -6.359 5.855 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.717 -8.500 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.055 -7.913 4.029 1.00 0.00 H new ATOM 905 N LEU A 63 7.356 -5.176 3.207 1.00 0.00 N ATOM 906 CA LEU A 63 7.517 -4.316 2.041 1.00 0.00 C ATOM 907 C LEU A 63 7.886 -2.899 2.449 1.00 0.00 C ATOM 908 O LEU A 63 8.808 -2.304 1.891 1.00 0.00 O ATOM 909 CB LEU A 63 6.239 -4.305 1.203 1.00 0.00 C ATOM 910 CG LEU A 63 5.932 -5.608 0.460 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.735 -6.760 1.430 1.00 0.00 C ATOM 912 CD2 LEU A 63 4.703 -5.436 -0.410 1.00 0.00 C ATOM 0 H LEU A 63 6.401 -5.497 3.366 1.00 0.00 H new ATOM 0 HA LEU A 63 8.331 -4.720 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.398 -4.072 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.309 -3.498 0.474 1.00 0.00 H new ATOM 0 HG LEU A 63 6.786 -5.846 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.518 -7.672 0.873 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.642 -6.900 2.017 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.902 -6.536 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.494 -6.369 -0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.849 -5.171 0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.880 -4.644 -1.137 1.00 0.00 H new ATOM 924 N ILE A 64 7.167 -2.364 3.429 1.00 0.00 N ATOM 925 CA ILE A 64 7.431 -1.018 3.911 1.00 0.00 C ATOM 926 C ILE A 64 8.890 -0.892 4.331 1.00 0.00 C ATOM 927 O ILE A 64 9.540 0.115 4.063 1.00 0.00 O ATOM 928 CB ILE A 64 6.514 -0.653 5.094 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.046 -0.785 4.674 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.812 0.760 5.580 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.061 -0.535 5.796 1.00 0.00 C ATOM 0 H ILE A 64 6.400 -2.841 3.902 1.00 0.00 H new ATOM 0 HA ILE A 64 7.224 -0.324 3.096 1.00 0.00 H new ATOM 0 HB ILE A 64 6.704 -1.341 5.917 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.845 -0.083 3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.881 -1.786 4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.156 1.003 6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.851 0.822 5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.642 1.467 4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.044 -0.647 5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.232 -1.254 6.597 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.196 0.476 6.180 1.00 0.00 H new ATOM 943 N ALA A 65 9.403 -1.938 4.973 1.00 0.00 N ATOM 944 CA ALA A 65 10.791 -1.961 5.410 1.00 0.00 C ATOM 945 C ALA A 65 11.729 -2.037 4.210 1.00 0.00 C ATOM 946 O ALA A 65 12.789 -1.415 4.199 1.00 0.00 O ATOM 947 CB ALA A 65 11.034 -3.133 6.351 1.00 0.00 C ATOM 0 H ALA A 65 8.876 -2.781 5.201 1.00 0.00 H new ATOM 0 HA ALA A 65 10.997 -1.037 5.950 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.077 -3.135 6.668 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.389 -3.038 7.225 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.810 -4.067 5.835 1.00 0.00 H new ATOM 953 N GLU A 66 11.323 -2.804 3.198 1.00 0.00 N ATOM 954 CA GLU A 66 12.119 -2.967 1.984 1.00 0.00 C ATOM 955 C GLU A 66 12.335 -1.630 1.280 1.00 0.00 C ATOM 956 O GLU A 66 13.431 -1.342 0.801 1.00 0.00 O ATOM 957 CB GLU A 66 11.441 -3.954 1.027 1.00 0.00 C ATOM 958 CG GLU A 66 11.479 -5.396 1.507 1.00 0.00 C ATOM 959 CD GLU A 66 12.892 -5.917 1.679 1.00 0.00 C ATOM 960 OE1 GLU A 66 13.643 -5.938 0.682 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.247 -6.306 2.812 1.00 0.00 O ATOM 0 H GLU A 66 10.445 -3.323 3.196 1.00 0.00 H new ATOM 0 HA GLU A 66 13.092 -3.362 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.402 -3.655 0.886 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.925 -3.892 0.052 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.949 -5.473 2.457 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.948 -6.026 0.794 1.00 0.00 H new ATOM 968 N PHE A 67 11.280 -0.824 1.214 1.00 0.00 N ATOM 969 CA PHE A 67 11.347 0.480 0.560 1.00 0.00 C ATOM 970 C PHE A 67 12.448 1.354 1.164 1.00 0.00 C ATOM 971 O PHE A 67 13.314 1.853 0.445 1.00 0.00 O ATOM 972 CB PHE A 67 9.987 1.172 0.666 1.00 0.00 C ATOM 973 CG PHE A 67 9.961 2.578 0.144 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.308 2.858 -1.167 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.582 3.619 0.971 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.276 4.154 -1.642 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.549 4.916 0.506 1.00 0.00 C ATOM 978 CZ PHE A 67 9.896 5.186 -0.803 1.00 0.00 C ATOM 0 H PHE A 67 10.366 -1.051 1.606 1.00 0.00 H new ATOM 0 HA PHE A 67 11.595 0.329 -0.491 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.250 0.582 0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.679 1.180 1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.607 2.055 -1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.308 3.413 1.995 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.547 4.362 -2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.252 5.719 1.164 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.871 6.201 -1.171 1.00 0.00 H new ATOM 988 N LEU A 68 12.418 1.529 2.483 1.00 0.00 N ATOM 989 CA LEU A 68 13.416 2.330 3.173 1.00 0.00 C ATOM 990 C LEU A 68 14.771 1.646 3.101 1.00 0.00 C ATOM 991 O LEU A 68 15.805 2.294 2.937 1.00 0.00 O ATOM 992 CB LEU A 68 12.994 2.543 4.626 1.00 0.00 C ATOM 993 CG LEU A 68 11.752 3.418 4.819 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.566 2.877 4.039 1.00 0.00 C ATOM 995 CD2 LEU A 68 11.401 3.521 6.288 1.00 0.00 C ATOM 0 H LEU A 68 11.709 1.124 3.094 1.00 0.00 H new ATOM 0 HA LEU A 68 13.496 3.303 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.808 1.570 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.825 2.994 5.167 1.00 0.00 H new ATOM 0 HG LEU A 68 11.985 4.412 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.701 3.521 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.810 2.852 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.335 1.868 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 68 10.516 4.146 6.408 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.199 2.526 6.684 1.00 0.00 H new ATOM 0 HD23 LEU A 68 12.235 3.965 6.831 1.00 0.00 H new ATOM 1007 N GLN A 69 14.744 0.323 3.202 1.00 0.00 N ATOM 1008 CA GLN A 69 15.951 -0.483 3.125 1.00 0.00 C ATOM 1009 C GLN A 69 16.689 -0.178 1.828 1.00 0.00 C ATOM 1010 O GLN A 69 17.919 -0.134 1.787 1.00 0.00 O ATOM 1011 CB GLN A 69 15.581 -1.966 3.187 1.00 0.00 C ATOM 1012 CG GLN A 69 16.766 -2.904 3.062 1.00 0.00 C ATOM 1013 CD GLN A 69 17.702 -2.829 4.251 1.00 0.00 C ATOM 1014 OE1 GLN A 69 18.261 -1.775 4.550 1.00 0.00 O ATOM 1015 NE2 GLN A 69 17.878 -3.952 4.937 1.00 0.00 N ATOM 0 H GLN A 69 13.889 -0.217 3.339 1.00 0.00 H new ATOM 0 HA GLN A 69 16.603 -0.245 3.966 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.072 -2.164 4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 69 14.871 -2.186 2.390 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.404 -3.927 2.954 1.00 0.00 H new ATOM 0 HG3 GLN A 69 17.319 -2.664 2.154 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.394 -4.804 4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 69 18.497 -3.963 5.748 1.00 0.00 H new ATOM 1024 N SER A 70 15.913 0.037 0.772 1.00 0.00 N ATOM 1025 CA SER A 70 16.456 0.348 -0.543 1.00 0.00 C ATOM 1026 C SER A 70 17.155 1.701 -0.540 1.00 0.00 C ATOM 1027 O SER A 70 18.258 1.845 -1.069 1.00 0.00 O ATOM 1028 CB SER A 70 15.331 0.364 -1.579 1.00 0.00 C ATOM 1029 OG SER A 70 14.687 -0.896 -1.653 1.00 0.00 O ATOM 0 H SER A 70 14.894 0.001 0.804 1.00 0.00 H new ATOM 0 HA SER A 70 17.185 -0.421 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.604 1.133 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 70 15.736 0.627 -2.556 1.00 0.00 H new ATOM 0 HG SER A 70 14.237 -1.084 -0.803 1.00 0.00 H new ATOM 1035 N GLN A 71 16.493 2.695 0.043 1.00 0.00 N ATOM 1036 CA GLN A 71 17.029 4.050 0.100 1.00 0.00 C ATOM 1037 C GLN A 71 18.128 4.196 1.150 1.00 0.00 C ATOM 1038 O GLN A 71 18.333 5.283 1.691 1.00 0.00 O ATOM 1039 CB GLN A 71 15.894 5.032 0.383 1.00 0.00 C ATOM 1040 CG GLN A 71 14.845 5.064 -0.718 1.00 0.00 C ATOM 1041 CD GLN A 71 13.590 5.819 -0.324 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.468 6.153 0.955 1.00 0.00 O flip ATOM 1043 NE2 GLN A 71 12.728 6.085 -1.162 1.00 0.00 N flip ATOM 0 H GLN A 71 15.580 2.586 0.485 1.00 0.00 H new ATOM 0 HA GLN A 71 17.482 4.271 -0.866 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.416 4.764 1.325 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.310 6.032 0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.275 5.525 -1.607 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.578 4.042 -0.986 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.861 5.810 -2.135 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.881 6.580 -0.883 1.00 0.00 H new ATOM 1270 N GLN B 5 1.750 -11.351 2.630 1.00 0.00 N ATOM 1271 CA GLN B 5 1.628 -9.899 2.558 1.00 0.00 C ATOM 1272 C GLN B 5 0.417 -9.470 1.741 1.00 0.00 C ATOM 1273 O GLN B 5 0.223 -9.918 0.611 1.00 0.00 O ATOM 1274 CB GLN B 5 2.897 -9.281 1.968 1.00 0.00 C ATOM 1275 CG GLN B 5 4.066 -9.222 2.945 1.00 0.00 C ATOM 1276 CD GLN B 5 4.574 -10.589 3.365 1.00 0.00 C ATOM 1277 OE1 GLN B 5 3.862 -11.367 3.998 1.00 0.00 O ATOM 1278 NE2 GLN B 5 5.822 -10.884 3.019 1.00 0.00 N ATOM 0 HA GLN B 5 1.491 -9.538 3.577 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.197 -9.857 1.092 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.672 -8.271 1.624 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.883 -8.664 2.488 1.00 0.00 H new ATOM 0 HG3 GLN B 5 3.760 -8.669 3.833 1.00 0.00 H new ATOM 0 HE21 GLN B 5 6.379 -10.210 2.494 1.00 0.00 H new ATOM 0 HE22 GLN B 5 6.224 -11.785 3.279 1.00 0.00 H new ATOM 1287 N THR B 6 -0.383 -8.585 2.330 1.00 0.00 N ATOM 1288 CA THR B 6 -1.584 -8.058 1.690 1.00 0.00 C ATOM 1289 C THR B 6 -1.981 -6.730 2.319 1.00 0.00 C ATOM 1290 O THR B 6 -1.692 -6.479 3.488 1.00 0.00 O ATOM 1291 CB THR B 6 -2.776 -9.030 1.802 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.941 -9.450 3.161 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.585 -10.243 0.907 1.00 0.00 C ATOM 0 H THR B 6 -0.216 -8.213 3.265 1.00 0.00 H new ATOM 0 HA THR B 6 -1.344 -7.922 0.636 1.00 0.00 H new ATOM 0 HB THR B 6 -3.672 -8.503 1.473 1.00 0.00 H new ATOM 0 HG1 THR B 6 -3.464 -10.278 3.186 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.442 -10.909 1.009 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.498 -9.920 -0.130 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.678 -10.772 1.200 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.639 -5.879 1.542 1.00 0.00 N ATOM 1302 CA ALA B 7 -3.065 -4.578 2.038 1.00 0.00 C ATOM 1303 C ALA B 7 -4.374 -4.143 1.389 1.00 0.00 C ATOM 1304 O ALA B 7 -4.529 -4.205 0.170 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.979 -3.541 1.793 1.00 0.00 C ATOM 0 H ALA B 7 -2.888 -6.065 0.571 1.00 0.00 H new ATOM 0 HA ALA B 7 -3.236 -4.663 3.111 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.309 -2.572 2.168 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -1.068 -3.839 2.311 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.781 -3.467 0.724 1.00 0.00 H new ATOM 1311 N ARG B 8 -5.314 -3.705 2.217 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.615 -3.258 1.734 1.00 0.00 C ATOM 1313 C ARG B 8 -6.538 -1.822 1.224 1.00 0.00 C ATOM 1314 O ARG B 8 -5.861 -0.984 1.820 1.00 0.00 O ATOM 1315 CB ARG B 8 -7.653 -3.362 2.851 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.825 -4.773 3.390 1.00 0.00 C ATOM 1317 CD ARG B 8 -8.797 -4.808 4.558 1.00 0.00 C ATOM 1318 NE ARG B 8 -8.326 -4.014 5.691 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.224 -4.289 6.385 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -6.478 -5.341 6.070 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.867 -3.514 7.399 1.00 0.00 N ATOM 0 H ARG B 8 -5.199 -3.650 3.229 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.915 -3.902 0.907 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.363 -2.702 3.669 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.613 -3.004 2.479 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.186 -5.426 2.595 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.858 -5.163 3.708 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.768 -4.434 4.232 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.944 -5.840 4.876 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.875 -3.200 5.967 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.748 -5.943 5.293 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.635 -5.547 6.605 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.437 -2.706 7.648 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.022 -3.726 7.930 1.00 0.00 H new