USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 463 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 67 THR OG1 : rot 114:sc= -0.618 USER MOD Set 1.2: A 70 SER OG : rot 108:sc= 0.896 USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= -0.445 USER MOD Single : A 15 MET CE :methyl -109:sc= -1.84 (180deg=-7.26!) USER MOD Single : A 19 TYR OH : rot -72:sc= 0.534 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 147:sc= -3.27! (180deg=-5.31!) USER MOD Single : A 36 GLN : amide:sc= -0.358 K(o=-0.36,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN :FLIP amide:sc= -0.254 F(o=-1.3,f=-0.25) USER MOD Single : A 42 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.49) USER MOD Single : A 44 SER OG : rot -64:sc= -4.94! USER MOD Single : A 46 CYS SG : rot -27:sc= -0.156 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0125 X(o=-0.013,f=-0.12) USER MOD Single : A 61 SER OG : rot -140:sc= 0.595 USER MOD Single : A 62 CYS SG : rot 180:sc= -7.67! USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.5!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 133:sc= -1.15 (180deg=-1.7) USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 185 N MET A 15 7.070 -8.930 8.030 1.00 0.00 N ATOM 186 CA MET A 15 7.911 -7.791 8.358 1.00 0.00 C ATOM 187 C MET A 15 7.164 -6.475 8.134 1.00 0.00 C ATOM 188 O MET A 15 6.153 -6.442 7.434 1.00 0.00 O ATOM 189 CB MET A 15 9.169 -7.819 7.487 1.00 0.00 C ATOM 190 CG MET A 15 8.808 -7.957 6.007 1.00 0.00 C ATOM 191 SD MET A 15 8.603 -6.342 5.274 1.00 0.00 S ATOM 192 CE MET A 15 10.201 -5.634 5.634 1.00 0.00 C ATOM 0 HA MET A 15 8.185 -7.856 9.411 1.00 0.00 H new ATOM 0 HB2 MET A 15 9.743 -6.905 7.641 1.00 0.00 H new ATOM 0 HB3 MET A 15 9.806 -8.650 7.789 1.00 0.00 H new ATOM 0 HG2 MET A 15 9.590 -8.506 5.483 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.889 -8.533 5.901 1.00 0.00 H new ATOM 0 HE1 MET A 15 10.094 -4.866 6.400 1.00 0.00 H new ATOM 0 HE2 MET A 15 10.872 -6.414 5.993 1.00 0.00 H new ATOM 0 HE3 MET A 15 10.614 -5.189 4.729 1.00 0.00 H new ATOM 202 N THR A 16 7.690 -5.422 8.743 1.00 0.00 N ATOM 203 CA THR A 16 7.085 -4.107 8.619 1.00 0.00 C ATOM 204 C THR A 16 8.040 -3.146 7.908 1.00 0.00 C ATOM 205 O THR A 16 9.184 -2.978 8.327 1.00 0.00 O ATOM 206 CB THR A 16 6.683 -3.638 10.019 1.00 0.00 C ATOM 207 OG1 THR A 16 5.711 -4.592 10.439 1.00 0.00 O ATOM 208 CG2 THR A 16 5.918 -2.313 9.996 1.00 0.00 C ATOM 0 H THR A 16 8.528 -5.453 9.323 1.00 0.00 H new ATOM 0 HA THR A 16 6.188 -4.141 8.001 1.00 0.00 H new ATOM 0 HB THR A 16 7.575 -3.531 10.636 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.397 -4.365 11.339 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.657 -2.026 11.015 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.543 -1.540 9.550 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.008 -2.428 9.407 1.00 0.00 H new ATOM 216 N GLU A 17 7.534 -2.540 6.843 1.00 0.00 N ATOM 217 CA GLU A 17 8.328 -1.600 6.070 1.00 0.00 C ATOM 218 C GLU A 17 7.629 -0.241 6.008 1.00 0.00 C ATOM 219 O GLU A 17 6.469 -0.117 6.396 1.00 0.00 O ATOM 220 CB GLU A 17 8.601 -2.140 4.665 1.00 0.00 C ATOM 221 CG GLU A 17 10.104 -2.251 4.403 1.00 0.00 C ATOM 222 CD GLU A 17 10.400 -2.255 2.901 1.00 0.00 C ATOM 223 OE1 GLU A 17 10.116 -1.218 2.264 1.00 0.00 O ATOM 224 OE2 GLU A 17 10.904 -3.295 2.426 1.00 0.00 O ATOM 0 H GLU A 17 6.585 -2.682 6.498 1.00 0.00 H new ATOM 0 HA GLU A 17 9.289 -1.470 6.568 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.135 -3.119 4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.147 -1.482 3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.622 -1.417 4.877 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.489 -3.165 4.856 1.00 0.00 H new ATOM 231 N GLU A 18 8.366 0.746 5.518 1.00 0.00 N ATOM 232 CA GLU A 18 7.831 2.092 5.401 1.00 0.00 C ATOM 233 C GLU A 18 7.904 2.567 3.948 1.00 0.00 C ATOM 234 O GLU A 18 8.964 2.977 3.478 1.00 0.00 O ATOM 235 CB GLU A 18 8.568 3.057 6.331 1.00 0.00 C ATOM 236 CG GLU A 18 8.061 4.489 6.150 1.00 0.00 C ATOM 237 CD GLU A 18 8.173 5.280 7.454 1.00 0.00 C ATOM 238 OE1 GLU A 18 9.320 5.626 7.811 1.00 0.00 O ATOM 239 OE2 GLU A 18 7.109 5.522 8.065 1.00 0.00 O ATOM 0 H GLU A 18 9.329 0.640 5.198 1.00 0.00 H new ATOM 0 HA GLU A 18 6.784 2.074 5.705 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.429 2.747 7.367 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.638 3.018 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.636 4.986 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.023 4.472 5.819 1.00 0.00 H new ATOM 246 N TYR A 19 6.763 2.497 3.278 1.00 0.00 N ATOM 247 CA TYR A 19 6.684 2.915 1.889 1.00 0.00 C ATOM 248 C TYR A 19 5.874 4.205 1.750 1.00 0.00 C ATOM 249 O TYR A 19 4.668 4.215 1.991 1.00 0.00 O ATOM 250 CB TYR A 19 5.957 1.789 1.151 1.00 0.00 C ATOM 251 CG TYR A 19 6.103 1.848 -0.371 1.00 0.00 C ATOM 252 CD1 TYR A 19 7.323 1.581 -0.959 1.00 0.00 C ATOM 253 CD2 TYR A 19 5.014 2.167 -1.157 1.00 0.00 C ATOM 254 CE1 TYR A 19 7.460 1.636 -2.391 1.00 0.00 C ATOM 255 CE2 TYR A 19 5.151 2.222 -2.589 1.00 0.00 C ATOM 256 CZ TYR A 19 6.367 1.954 -3.135 1.00 0.00 C ATOM 257 OH TYR A 19 6.497 2.006 -4.488 1.00 0.00 O ATOM 0 H TYR A 19 5.886 2.157 3.672 1.00 0.00 H new ATOM 0 HA TYR A 19 7.680 3.104 1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.337 0.831 1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.898 1.826 1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.175 1.331 -0.344 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.059 2.375 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.409 1.429 -2.864 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.307 2.471 -3.215 1.00 0.00 H new ATOM 0 HH TYR A 19 7.014 2.801 -4.737 1.00 0.00 H new ATOM 267 N LYS A 20 6.570 5.264 1.362 1.00 0.00 N ATOM 268 CA LYS A 20 5.931 6.557 1.188 1.00 0.00 C ATOM 269 C LYS A 20 5.384 6.663 -0.237 1.00 0.00 C ATOM 270 O LYS A 20 5.989 6.150 -1.178 1.00 0.00 O ATOM 271 CB LYS A 20 6.894 7.686 1.563 1.00 0.00 C ATOM 272 CG LYS A 20 6.882 7.938 3.072 1.00 0.00 C ATOM 273 CD LYS A 20 7.048 9.427 3.381 1.00 0.00 C ATOM 274 CE LYS A 20 8.299 9.675 4.225 1.00 0.00 C ATOM 275 NZ LYS A 20 9.396 10.206 3.384 1.00 0.00 N ATOM 0 H LYS A 20 7.570 5.253 1.163 1.00 0.00 H new ATOM 0 HA LYS A 20 5.082 6.656 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.903 7.430 1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.614 8.598 1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.945 7.577 3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.685 7.373 3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.115 9.990 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.169 9.792 3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.072 10.381 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.614 8.746 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.238 10.369 3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.624 9.520 2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.098 11.103 2.951 1.00 0.00 H new ATOM 289 N VAL A 21 4.246 7.333 -0.352 1.00 0.00 N ATOM 290 CA VAL A 21 3.612 7.513 -1.646 1.00 0.00 C ATOM 291 C VAL A 21 3.119 8.956 -1.771 1.00 0.00 C ATOM 292 O VAL A 21 2.943 9.645 -0.768 1.00 0.00 O ATOM 293 CB VAL A 21 2.496 6.482 -1.830 1.00 0.00 C ATOM 294 CG1 VAL A 21 3.073 5.101 -2.150 1.00 0.00 C ATOM 295 CG2 VAL A 21 1.592 6.426 -0.597 1.00 0.00 C ATOM 0 H VAL A 21 3.747 7.757 0.430 1.00 0.00 H new ATOM 0 HA VAL A 21 4.329 7.343 -2.449 1.00 0.00 H new ATOM 0 HB VAL A 21 1.887 6.796 -2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.259 4.387 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.655 5.154 -3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.717 4.777 -1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.808 5.686 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.183 6.148 0.275 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.140 7.404 -0.433 1.00 0.00 H new ATOM 305 N PRO A 22 2.904 9.382 -3.045 1.00 0.00 N ATOM 306 CA PRO A 22 2.435 10.730 -3.315 1.00 0.00 C ATOM 307 C PRO A 22 0.949 10.870 -2.981 1.00 0.00 C ATOM 308 O PRO A 22 0.106 10.228 -3.605 1.00 0.00 O ATOM 309 CB PRO A 22 2.739 10.966 -4.785 1.00 0.00 C ATOM 310 CG PRO A 22 2.938 9.588 -5.396 1.00 0.00 C ATOM 311 CD PRO A 22 3.102 8.594 -4.258 1.00 0.00 C ATOM 0 HA PRO A 22 2.928 11.479 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.920 11.495 -5.273 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.632 11.579 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.084 9.319 -6.018 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.817 9.579 -6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.373 7.787 -4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 22 4.090 8.133 -4.274 1.00 0.00 H new ATOM 319 N ASP A 23 0.673 11.715 -1.998 1.00 0.00 N ATOM 320 CA ASP A 23 -0.697 11.947 -1.573 1.00 0.00 C ATOM 321 C ASP A 23 -1.552 12.294 -2.794 1.00 0.00 C ATOM 322 O ASP A 23 -2.758 12.051 -2.801 1.00 0.00 O ATOM 323 CB ASP A 23 -0.779 13.118 -0.591 1.00 0.00 C ATOM 324 CG ASP A 23 -2.148 13.793 -0.502 1.00 0.00 C ATOM 325 OD1 ASP A 23 -3.151 13.046 -0.512 1.00 0.00 O ATOM 326 OD2 ASP A 23 -2.162 15.040 -0.425 1.00 0.00 O ATOM 0 H ASP A 23 1.375 12.247 -1.484 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.057 11.041 -1.085 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.502 12.761 0.401 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.040 13.866 -0.878 1.00 0.00 H new ATOM 331 N GLY A 24 -0.895 12.857 -3.797 1.00 0.00 N ATOM 332 CA GLY A 24 -1.579 13.239 -5.020 1.00 0.00 C ATOM 333 C GLY A 24 -2.036 12.006 -5.802 1.00 0.00 C ATOM 334 O GLY A 24 -2.767 12.124 -6.783 1.00 0.00 O ATOM 0 H GLY A 24 0.105 13.058 -3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.441 13.861 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.914 13.841 -5.640 1.00 0.00 H new ATOM 338 N MET A 25 -1.584 10.850 -5.337 1.00 0.00 N ATOM 339 CA MET A 25 -1.937 9.596 -5.981 1.00 0.00 C ATOM 340 C MET A 25 -2.644 8.657 -5.002 1.00 0.00 C ATOM 341 O MET A 25 -3.581 7.954 -5.378 1.00 0.00 O ATOM 342 CB MET A 25 -0.670 8.920 -6.511 1.00 0.00 C ATOM 343 CG MET A 25 -0.019 9.763 -7.610 1.00 0.00 C ATOM 344 SD MET A 25 -1.146 9.956 -8.980 1.00 0.00 S ATOM 345 CE MET A 25 -1.070 8.315 -9.679 1.00 0.00 C ATOM 0 H MET A 25 -0.977 10.756 -4.523 1.00 0.00 H new ATOM 0 HA MET A 25 -2.617 9.811 -6.805 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.037 8.772 -5.694 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.916 7.933 -6.902 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.256 10.741 -7.215 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.900 9.286 -7.949 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.039 8.056 -10.106 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.310 8.287 -10.460 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.815 7.598 -8.898 1.00 0.00 H new ATOM 355 N VAL A 26 -2.170 8.677 -3.765 1.00 0.00 N ATOM 356 CA VAL A 26 -2.745 7.836 -2.729 1.00 0.00 C ATOM 357 C VAL A 26 -4.271 7.897 -2.819 1.00 0.00 C ATOM 358 O VAL A 26 -4.938 6.863 -2.832 1.00 0.00 O ATOM 359 CB VAL A 26 -2.210 8.254 -1.358 1.00 0.00 C ATOM 360 CG1 VAL A 26 -3.026 9.412 -0.781 1.00 0.00 C ATOM 361 CG2 VAL A 26 -2.185 7.066 -0.394 1.00 0.00 C ATOM 0 H VAL A 26 -1.394 9.263 -3.457 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.451 6.796 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.185 8.600 -1.489 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.625 9.690 0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.969 10.268 -1.454 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.066 9.105 -0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.801 7.390 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.195 6.676 -0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.541 6.284 -0.797 1.00 0.00 H new ATOM 371 N GLY A 27 -4.781 9.118 -2.878 1.00 0.00 N ATOM 372 CA GLY A 27 -6.216 9.327 -2.965 1.00 0.00 C ATOM 373 C GLY A 27 -6.833 8.443 -4.050 1.00 0.00 C ATOM 374 O GLY A 27 -7.988 8.032 -3.939 1.00 0.00 O ATOM 0 H GLY A 27 -4.226 9.973 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.679 9.105 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.422 10.375 -3.184 1.00 0.00 H new ATOM 378 N PHE A 28 -6.037 8.176 -5.075 1.00 0.00 N ATOM 379 CA PHE A 28 -6.491 7.348 -6.180 1.00 0.00 C ATOM 380 C PHE A 28 -6.089 5.886 -5.970 1.00 0.00 C ATOM 381 O PHE A 28 -6.692 4.984 -6.549 1.00 0.00 O ATOM 382 CB PHE A 28 -5.811 7.875 -7.444 1.00 0.00 C ATOM 383 CG PHE A 28 -5.675 6.836 -8.558 1.00 0.00 C ATOM 384 CD1 PHE A 28 -6.730 6.039 -8.877 1.00 0.00 C ATOM 385 CD2 PHE A 28 -4.499 6.707 -9.229 1.00 0.00 C ATOM 386 CE1 PHE A 28 -6.604 5.074 -9.911 1.00 0.00 C ATOM 387 CE2 PHE A 28 -4.372 5.742 -10.263 1.00 0.00 C ATOM 388 CZ PHE A 28 -5.428 4.946 -10.582 1.00 0.00 C ATOM 0 H PHE A 28 -5.080 8.518 -5.164 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.578 7.391 -6.255 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -6.379 8.725 -7.822 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.819 8.245 -7.183 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.664 6.140 -8.344 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.661 7.339 -8.975 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -7.442 4.442 -10.165 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.438 5.640 -10.796 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.332 4.212 -11.368 1.00 0.00 H new ATOM 398 N ILE A 29 -5.073 5.699 -5.141 1.00 0.00 N ATOM 399 CA ILE A 29 -4.583 4.362 -4.849 1.00 0.00 C ATOM 400 C ILE A 29 -5.671 3.574 -4.118 1.00 0.00 C ATOM 401 O ILE A 29 -5.882 2.395 -4.398 1.00 0.00 O ATOM 402 CB ILE A 29 -3.258 4.432 -4.087 1.00 0.00 C ATOM 403 CG1 ILE A 29 -2.188 5.151 -4.913 1.00 0.00 C ATOM 404 CG2 ILE A 29 -2.803 3.039 -3.648 1.00 0.00 C ATOM 405 CD1 ILE A 29 -0.785 4.809 -4.408 1.00 0.00 C ATOM 0 H ILE A 29 -4.576 6.450 -4.662 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.366 3.825 -5.773 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.415 5.019 -3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.281 4.867 -5.961 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.345 6.228 -4.860 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.859 3.118 -3.109 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.558 2.598 -2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.668 2.407 -4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.043 5.332 -5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.688 5.117 -3.367 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.622 3.734 -4.485 1.00 0.00 H new ATOM 417 N ILE A 30 -6.333 4.256 -3.195 1.00 0.00 N ATOM 418 CA ILE A 30 -7.395 3.634 -2.422 1.00 0.00 C ATOM 419 C ILE A 30 -8.454 3.076 -3.374 1.00 0.00 C ATOM 420 O ILE A 30 -8.697 1.871 -3.402 1.00 0.00 O ATOM 421 CB ILE A 30 -7.952 4.616 -1.389 1.00 0.00 C ATOM 422 CG1 ILE A 30 -6.827 5.423 -0.737 1.00 0.00 C ATOM 423 CG2 ILE A 30 -8.813 3.892 -0.353 1.00 0.00 C ATOM 424 CD1 ILE A 30 -6.907 6.897 -1.137 1.00 0.00 C ATOM 0 H ILE A 30 -6.155 5.234 -2.965 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.006 2.792 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.599 5.325 -1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.891 5.333 0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.862 5.014 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.196 4.613 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -9.648 3.400 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -8.210 3.146 0.164 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.096 7.448 -0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.818 6.986 -2.220 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -7.864 7.310 -0.817 1.00 0.00 H new ATOM 436 N GLY A 31 -9.057 3.981 -4.133 1.00 0.00 N ATOM 437 CA GLY A 31 -10.085 3.594 -5.084 1.00 0.00 C ATOM 438 C GLY A 31 -11.459 3.540 -4.414 1.00 0.00 C ATOM 439 O GLY A 31 -11.573 3.733 -3.205 1.00 0.00 O ATOM 0 H GLY A 31 -8.853 4.980 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.107 4.304 -5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.845 2.619 -5.508 1.00 0.00 H new ATOM 481 N GLU A 35 -11.031 -0.099 -3.100 1.00 0.00 N ATOM 482 CA GLU A 35 -10.999 -1.310 -3.903 1.00 0.00 C ATOM 483 C GLU A 35 -9.719 -1.357 -4.740 1.00 0.00 C ATOM 484 O GLU A 35 -9.170 -2.432 -4.981 1.00 0.00 O ATOM 485 CB GLU A 35 -12.240 -1.412 -4.792 1.00 0.00 C ATOM 486 CG GLU A 35 -12.120 -2.584 -5.768 1.00 0.00 C ATOM 487 CD GLU A 35 -13.467 -3.288 -5.946 1.00 0.00 C ATOM 488 OE1 GLU A 35 -13.908 -3.926 -4.966 1.00 0.00 O ATOM 489 OE2 GLU A 35 -14.025 -3.173 -7.059 1.00 0.00 O ATOM 0 HA GLU A 35 -11.003 -2.169 -3.231 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.127 -1.540 -4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.371 -0.483 -5.347 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.763 -2.224 -6.733 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -11.380 -3.294 -5.400 1.00 0.00 H new ATOM 496 N GLN A 36 -9.280 -0.180 -5.159 1.00 0.00 N ATOM 497 CA GLN A 36 -8.075 -0.073 -5.964 1.00 0.00 C ATOM 498 C GLN A 36 -6.882 -0.669 -5.215 1.00 0.00 C ATOM 499 O GLN A 36 -6.016 -1.299 -5.820 1.00 0.00 O ATOM 500 CB GLN A 36 -7.805 1.380 -6.358 1.00 0.00 C ATOM 501 CG GLN A 36 -6.490 1.504 -7.130 1.00 0.00 C ATOM 502 CD GLN A 36 -6.749 1.773 -8.614 1.00 0.00 C ATOM 503 OE1 GLN A 36 -7.866 2.012 -9.043 1.00 0.00 O ATOM 504 NE2 GLN A 36 -5.657 1.721 -9.372 1.00 0.00 N ATOM 0 H GLN A 36 -9.737 0.709 -4.956 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.224 -0.641 -6.882 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -8.626 1.753 -6.970 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.766 2.002 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.892 2.312 -6.709 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.911 0.587 -7.018 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.752 1.516 -8.949 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.725 1.886 -10.376 1.00 0.00 H new ATOM 513 N ILE A 37 -6.875 -0.448 -3.908 1.00 0.00 N ATOM 514 CA ILE A 37 -5.802 -0.955 -3.070 1.00 0.00 C ATOM 515 C ILE A 37 -6.045 -2.438 -2.779 1.00 0.00 C ATOM 516 O ILE A 37 -5.118 -3.245 -2.834 1.00 0.00 O ATOM 517 CB ILE A 37 -5.654 -0.098 -1.811 1.00 0.00 C ATOM 518 CG1 ILE A 37 -4.332 -0.391 -1.100 1.00 0.00 C ATOM 519 CG2 ILE A 37 -6.857 -0.277 -0.882 1.00 0.00 C ATOM 520 CD1 ILE A 37 -3.155 0.237 -1.850 1.00 0.00 C ATOM 0 H ILE A 37 -7.595 0.075 -3.410 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.847 -0.884 -3.590 1.00 0.00 H new ATOM 0 HB ILE A 37 -5.632 0.950 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.368 -0.002 -0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -4.187 -1.469 -1.025 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -6.727 0.343 0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.767 0.021 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.935 -1.323 -0.586 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.227 0.014 -1.323 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.107 -0.172 -2.859 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.292 1.317 -1.902 1.00 0.00 H new ATOM 532 N SER A 38 -7.296 -2.751 -2.475 1.00 0.00 N ATOM 533 CA SER A 38 -7.673 -4.122 -2.176 1.00 0.00 C ATOM 534 C SER A 38 -7.029 -5.074 -3.186 1.00 0.00 C ATOM 535 O SER A 38 -6.462 -6.097 -2.806 1.00 0.00 O ATOM 536 CB SER A 38 -9.193 -4.290 -2.183 1.00 0.00 C ATOM 537 OG SER A 38 -9.615 -5.374 -1.360 1.00 0.00 O ATOM 0 H SER A 38 -8.062 -2.079 -2.429 1.00 0.00 H new ATOM 0 HA SER A 38 -7.313 -4.365 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.661 -3.369 -1.837 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.534 -4.456 -3.205 1.00 0.00 H new ATOM 0 HG SER A 38 -10.592 -5.447 -1.390 1.00 0.00 H new ATOM 543 N ARG A 39 -7.139 -4.703 -4.453 1.00 0.00 N ATOM 544 CA ARG A 39 -6.575 -5.512 -5.521 1.00 0.00 C ATOM 545 C ARG A 39 -5.060 -5.637 -5.348 1.00 0.00 C ATOM 546 O ARG A 39 -4.482 -6.683 -5.641 1.00 0.00 O ATOM 547 CB ARG A 39 -6.876 -4.902 -6.891 1.00 0.00 C ATOM 548 CG ARG A 39 -7.494 -5.941 -7.830 1.00 0.00 C ATOM 549 CD ARG A 39 -8.764 -5.398 -8.488 1.00 0.00 C ATOM 550 NE ARG A 39 -8.819 -5.819 -9.906 1.00 0.00 N ATOM 551 CZ ARG A 39 -8.175 -5.193 -10.900 1.00 0.00 C ATOM 552 NH1 ARG A 39 -7.424 -4.115 -10.638 1.00 0.00 N ATOM 553 NH2 ARG A 39 -8.283 -5.646 -12.157 1.00 0.00 N ATOM 0 H ARG A 39 -7.610 -3.854 -4.764 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.033 -6.499 -5.467 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.558 -4.059 -6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.957 -4.511 -7.329 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.772 -6.217 -8.598 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.728 -6.847 -7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.643 -5.763 -7.957 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.781 -4.310 -8.422 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.382 -6.636 -10.141 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.342 -3.771 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.934 -3.639 -11.395 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.855 -6.467 -12.356 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.793 -5.170 -12.914 1.00 0.00 H new ATOM 567 N ILE A 40 -4.459 -4.556 -4.873 1.00 0.00 N ATOM 568 CA ILE A 40 -3.022 -4.532 -4.657 1.00 0.00 C ATOM 569 C ILE A 40 -2.681 -5.374 -3.426 1.00 0.00 C ATOM 570 O ILE A 40 -1.653 -6.049 -3.397 1.00 0.00 O ATOM 571 CB ILE A 40 -2.517 -3.090 -4.575 1.00 0.00 C ATOM 572 CG1 ILE A 40 -3.038 -2.259 -5.749 1.00 0.00 C ATOM 573 CG2 ILE A 40 -0.991 -3.049 -4.476 1.00 0.00 C ATOM 574 CD1 ILE A 40 -2.753 -0.770 -5.536 1.00 0.00 C ATOM 0 H ILE A 40 -4.941 -3.690 -4.632 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.502 -4.980 -5.504 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.911 -2.641 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.568 -2.594 -6.674 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.111 -2.415 -5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.658 -2.013 -4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.670 -3.583 -3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.556 -3.522 -5.357 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.133 -0.202 -6.385 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.245 -0.432 -4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.678 -0.614 -5.448 1.00 0.00 H new ATOM 586 N GLN A 41 -3.563 -5.307 -2.440 1.00 0.00 N ATOM 587 CA GLN A 41 -3.369 -6.055 -1.210 1.00 0.00 C ATOM 588 C GLN A 41 -3.561 -7.552 -1.462 1.00 0.00 C ATOM 589 O GLN A 41 -2.882 -8.380 -0.858 1.00 0.00 O ATOM 590 CB GLN A 41 -4.311 -5.559 -0.111 1.00 0.00 C ATOM 591 CG GLN A 41 -3.788 -4.265 0.516 1.00 0.00 C ATOM 592 CD GLN A 41 -4.788 -3.703 1.528 1.00 0.00 C ATOM 593 OE1 GLN A 41 -4.875 -2.376 1.523 1.00 0.00 O flip ATOM 594 NE2 GLN A 41 -5.438 -4.426 2.265 1.00 0.00 N flip ATOM 0 H GLN A 41 -4.414 -4.746 -2.468 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.347 -5.892 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.304 -5.390 -0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.413 -6.325 0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.834 -4.455 1.009 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.602 -3.528 -0.265 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.323 -5.438 2.218 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.097 -4.018 2.929 1.00 0.00 H new ATOM 603 N GLN A 42 -4.491 -7.853 -2.357 1.00 0.00 N ATOM 604 CA GLN A 42 -4.782 -9.236 -2.697 1.00 0.00 C ATOM 605 C GLN A 42 -3.798 -9.741 -3.754 1.00 0.00 C ATOM 606 O GLN A 42 -3.378 -10.896 -3.715 1.00 0.00 O ATOM 607 CB GLN A 42 -6.227 -9.391 -3.175 1.00 0.00 C ATOM 608 CG GLN A 42 -7.213 -9.133 -2.033 1.00 0.00 C ATOM 609 CD GLN A 42 -8.145 -10.330 -1.834 1.00 0.00 C ATOM 610 OE1 GLN A 42 -8.551 -10.996 -2.772 1.00 0.00 O ATOM 611 NE2 GLN A 42 -8.461 -10.564 -0.564 1.00 0.00 N ATOM 0 H GLN A 42 -5.052 -7.163 -2.857 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.664 -9.843 -1.799 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.420 -8.695 -3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.377 -10.396 -3.570 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.665 -8.937 -1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.801 -8.241 -2.250 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.086 -9.967 0.173 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.079 -11.340 -0.327 1.00 0.00 H new ATOM 620 N GLU A 43 -3.458 -8.850 -4.674 1.00 0.00 N ATOM 621 CA GLU A 43 -2.531 -9.191 -5.739 1.00 0.00 C ATOM 622 C GLU A 43 -1.218 -9.715 -5.153 1.00 0.00 C ATOM 623 O GLU A 43 -0.792 -10.824 -5.470 1.00 0.00 O ATOM 624 CB GLU A 43 -2.282 -7.991 -6.655 1.00 0.00 C ATOM 625 CG GLU A 43 -3.280 -7.970 -7.815 1.00 0.00 C ATOM 626 CD GLU A 43 -2.825 -8.894 -8.946 1.00 0.00 C ATOM 627 OE1 GLU A 43 -2.835 -10.122 -8.714 1.00 0.00 O ATOM 628 OE2 GLU A 43 -2.478 -8.352 -10.017 1.00 0.00 O ATOM 0 H GLU A 43 -3.808 -7.892 -4.704 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.978 -9.981 -6.343 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.366 -7.068 -6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.265 -8.032 -7.046 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.263 -8.281 -7.460 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.384 -6.952 -8.192 1.00 0.00 H new ATOM 635 N SER A 44 -0.614 -8.891 -4.309 1.00 0.00 N ATOM 636 CA SER A 44 0.642 -9.258 -3.676 1.00 0.00 C ATOM 637 C SER A 44 0.370 -10.035 -2.387 1.00 0.00 C ATOM 638 O SER A 44 1.248 -10.735 -1.883 1.00 0.00 O ATOM 639 CB SER A 44 1.491 -8.020 -3.380 1.00 0.00 C ATOM 640 OG SER A 44 0.879 -7.171 -2.413 1.00 0.00 O ATOM 0 H SER A 44 -0.971 -7.971 -4.049 1.00 0.00 H new ATOM 0 HA SER A 44 1.200 -9.892 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.472 -8.331 -3.020 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.652 -7.462 -4.302 1.00 0.00 H new ATOM 0 HG SER A 44 0.041 -6.815 -2.774 1.00 0.00 H new ATOM 646 N GLY A 45 -0.849 -9.888 -1.890 1.00 0.00 N ATOM 647 CA GLY A 45 -1.247 -10.568 -0.669 1.00 0.00 C ATOM 648 C GLY A 45 -0.563 -9.948 0.552 1.00 0.00 C ATOM 649 O GLY A 45 -0.367 -10.618 1.564 1.00 0.00 O ATOM 0 H GLY A 45 -1.575 -9.308 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.329 -10.510 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.990 -11.625 -0.737 1.00 0.00 H new ATOM 653 N CYS A 46 -0.218 -8.676 0.415 1.00 0.00 N ATOM 654 CA CYS A 46 0.440 -7.959 1.494 1.00 0.00 C ATOM 655 C CYS A 46 -0.546 -6.936 2.061 1.00 0.00 C ATOM 656 O CYS A 46 -1.466 -6.505 1.369 1.00 0.00 O ATOM 657 CB CYS A 46 1.739 -7.301 1.026 1.00 0.00 C ATOM 658 SG CYS A 46 3.052 -7.549 2.276 1.00 0.00 S ATOM 0 H CYS A 46 -0.382 -8.124 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 46 0.727 -8.659 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.049 -7.727 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.578 -6.235 0.862 1.00 0.00 H new ATOM 0 HG CYS A 46 2.513 -7.684 3.451 1.00 0.00 H new ATOM 664 N LYS A 47 -0.319 -6.576 3.316 1.00 0.00 N ATOM 665 CA LYS A 47 -1.175 -5.611 3.985 1.00 0.00 C ATOM 666 C LYS A 47 -0.662 -4.198 3.702 1.00 0.00 C ATOM 667 O LYS A 47 0.545 -3.980 3.603 1.00 0.00 O ATOM 668 CB LYS A 47 -1.289 -5.937 5.475 1.00 0.00 C ATOM 669 CG LYS A 47 -2.654 -5.521 6.025 1.00 0.00 C ATOM 670 CD LYS A 47 -2.599 -5.332 7.543 1.00 0.00 C ATOM 671 CE LYS A 47 -3.629 -4.299 8.004 1.00 0.00 C ATOM 672 NZ LYS A 47 -4.545 -4.891 9.005 1.00 0.00 N ATOM 0 H LYS A 47 0.446 -6.936 3.887 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.190 -5.667 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.141 -7.006 5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.500 -5.424 6.024 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.974 -4.593 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.397 -6.279 5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.787 -6.284 8.039 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.600 -5.011 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.120 -3.436 8.434 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.200 -3.939 7.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.238 -4.176 9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.044 -5.700 8.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.998 -5.213 9.829 1.00 0.00 H new ATOM 686 N ILE A 48 -1.604 -3.274 3.579 1.00 0.00 N ATOM 687 CA ILE A 48 -1.262 -1.888 3.309 1.00 0.00 C ATOM 688 C ILE A 48 -2.103 -0.976 4.205 1.00 0.00 C ATOM 689 O ILE A 48 -3.295 -0.793 3.966 1.00 0.00 O ATOM 690 CB ILE A 48 -1.401 -1.582 1.817 1.00 0.00 C ATOM 691 CG1 ILE A 48 -0.414 -2.411 0.992 1.00 0.00 C ATOM 692 CG2 ILE A 48 -1.256 -0.083 1.548 1.00 0.00 C ATOM 693 CD1 ILE A 48 -0.987 -2.731 -0.390 1.00 0.00 C ATOM 0 H ILE A 48 -2.604 -3.458 3.661 1.00 0.00 H new ATOM 0 HA ILE A 48 -0.216 -1.699 3.553 1.00 0.00 H new ATOM 0 HB ILE A 48 -2.404 -1.870 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.523 -1.865 0.883 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.184 -3.338 1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.359 0.107 0.480 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.031 0.460 2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.275 0.254 1.883 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.265 -3.321 -0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -1.911 -3.298 -0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -1.193 -1.802 -0.922 1.00 0.00 H new ATOM 705 N GLN A 49 -1.448 -0.428 5.218 1.00 0.00 N ATOM 706 CA GLN A 49 -2.121 0.460 6.151 1.00 0.00 C ATOM 707 C GLN A 49 -1.740 1.915 5.867 1.00 0.00 C ATOM 708 O GLN A 49 -0.672 2.371 6.274 1.00 0.00 O ATOM 709 CB GLN A 49 -1.799 0.081 7.598 1.00 0.00 C ATOM 710 CG GLN A 49 -3.028 -0.501 8.298 1.00 0.00 C ATOM 711 CD GLN A 49 -2.698 -0.910 9.735 1.00 0.00 C ATOM 712 OE1 GLN A 49 -1.862 -1.762 9.989 1.00 0.00 O ATOM 713 NE2 GLN A 49 -3.399 -0.258 10.658 1.00 0.00 N ATOM 0 H GLN A 49 -0.459 -0.582 5.413 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.197 0.353 6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.988 -0.647 7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.450 0.961 8.139 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.832 0.235 8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.391 -1.367 7.744 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.084 0.444 10.377 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.252 -0.460 11.647 1.00 0.00 H new ATOM 722 N ILE A 50 -2.633 2.602 5.172 1.00 0.00 N ATOM 723 CA ILE A 50 -2.404 3.996 4.829 1.00 0.00 C ATOM 724 C ILE A 50 -3.118 4.890 5.845 1.00 0.00 C ATOM 725 O ILE A 50 -4.311 4.723 6.094 1.00 0.00 O ATOM 726 CB ILE A 50 -2.812 4.265 3.379 1.00 0.00 C ATOM 727 CG1 ILE A 50 -2.365 3.124 2.463 1.00 0.00 C ATOM 728 CG2 ILE A 50 -2.286 5.621 2.904 1.00 0.00 C ATOM 729 CD1 ILE A 50 -2.675 3.442 0.999 1.00 0.00 C ATOM 0 H ILE A 50 -3.517 2.220 4.836 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.342 4.233 4.886 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.900 4.308 3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.295 2.954 2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.868 2.202 2.753 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.590 5.787 1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.695 6.411 3.534 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.198 5.632 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.347 2.615 0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.748 3.587 0.878 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.151 4.351 0.705 1.00 0.00 H new ATOM 741 N ALA A 51 -2.358 5.821 6.403 1.00 0.00 N ATOM 742 CA ALA A 51 -2.903 6.742 7.386 1.00 0.00 C ATOM 743 C ALA A 51 -3.867 7.707 6.694 1.00 0.00 C ATOM 744 O ALA A 51 -3.819 7.872 5.476 1.00 0.00 O ATOM 745 CB ALA A 51 -1.758 7.469 8.094 1.00 0.00 C ATOM 0 H ALA A 51 -1.369 5.957 6.193 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.466 6.202 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.167 8.160 8.831 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.119 6.741 8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.172 8.025 7.362 1.00 0.00 H new ATOM 821 N PRO A 58 4.369 15.689 1.792 1.00 0.00 N ATOM 822 CA PRO A 58 4.220 15.528 0.356 1.00 0.00 C ATOM 823 C PRO A 58 4.057 14.053 -0.017 1.00 0.00 C ATOM 824 O PRO A 58 3.757 13.729 -1.165 1.00 0.00 O ATOM 825 CB PRO A 58 5.467 16.159 -0.242 1.00 0.00 C ATOM 826 CG PRO A 58 6.480 16.231 0.888 1.00 0.00 C ATOM 827 CD PRO A 58 5.741 15.986 2.194 1.00 0.00 C ATOM 0 HA PRO A 58 3.322 16.010 -0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 58 5.848 15.562 -1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 58 5.251 17.152 -0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 58 7.263 15.486 0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.967 17.206 0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.180 15.156 2.748 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.783 16.861 2.843 1.00 0.00 H new ATOM 835 N GLU A 59 4.263 13.199 0.975 1.00 0.00 N ATOM 836 CA GLU A 59 4.144 11.766 0.765 1.00 0.00 C ATOM 837 C GLU A 59 3.472 11.108 1.972 1.00 0.00 C ATOM 838 O GLU A 59 3.827 11.391 3.115 1.00 0.00 O ATOM 839 CB GLU A 59 5.510 11.137 0.487 1.00 0.00 C ATOM 840 CG GLU A 59 6.117 11.691 -0.804 1.00 0.00 C ATOM 841 CD GLU A 59 7.290 12.626 -0.501 1.00 0.00 C ATOM 842 OE1 GLU A 59 7.223 13.298 0.550 1.00 0.00 O ATOM 843 OE2 GLU A 59 8.227 12.646 -1.329 1.00 0.00 O ATOM 0 H GLU A 59 4.511 13.472 1.926 1.00 0.00 H new ATOM 0 HA GLU A 59 3.519 11.597 -0.112 1.00 0.00 H new ATOM 0 HB2 GLU A 59 6.182 11.334 1.323 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.407 10.055 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.456 10.868 -1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.354 12.229 -1.367 1.00 0.00 H new ATOM 850 N ARG A 60 2.514 10.241 1.676 1.00 0.00 N ATOM 851 CA ARG A 60 1.790 9.540 2.723 1.00 0.00 C ATOM 852 C ARG A 60 2.539 8.268 3.125 1.00 0.00 C ATOM 853 O ARG A 60 2.885 7.452 2.273 1.00 0.00 O ATOM 854 CB ARG A 60 0.379 9.169 2.262 1.00 0.00 C ATOM 855 CG ARG A 60 -0.228 8.095 3.166 1.00 0.00 C ATOM 856 CD ARG A 60 -0.501 8.646 4.567 1.00 0.00 C ATOM 857 NE ARG A 60 0.248 7.863 5.575 1.00 0.00 N ATOM 858 CZ ARG A 60 0.617 8.337 6.772 1.00 0.00 C ATOM 859 NH1 ARG A 60 0.307 9.594 7.120 1.00 0.00 N ATOM 860 NH2 ARG A 60 1.295 7.555 7.623 1.00 0.00 N ATOM 0 H ARG A 60 2.223 10.008 0.727 1.00 0.00 H new ATOM 0 HA ARG A 60 1.716 10.208 3.581 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.255 10.056 2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.411 8.808 1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -1.157 7.729 2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.450 7.244 3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.207 9.694 4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.569 8.603 4.782 1.00 0.00 H new ATOM 0 HE ARG A 60 0.499 6.902 5.344 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.210 10.190 6.473 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.588 9.955 8.032 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.530 6.598 7.359 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.576 7.917 8.535 1.00 0.00 H new ATOM 874 N SER A 61 2.766 8.139 4.424 1.00 0.00 N ATOM 875 CA SER A 61 3.467 6.980 4.950 1.00 0.00 C ATOM 876 C SER A 61 2.514 5.787 5.036 1.00 0.00 C ATOM 877 O SER A 61 1.579 5.790 5.835 1.00 0.00 O ATOM 878 CB SER A 61 4.069 7.278 6.325 1.00 0.00 C ATOM 879 OG SER A 61 5.378 6.733 6.463 1.00 0.00 O ATOM 0 H SER A 61 2.477 8.818 5.128 1.00 0.00 H new ATOM 0 HA SER A 61 4.284 6.737 4.270 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.107 8.357 6.478 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.422 6.869 7.101 1.00 0.00 H new ATOM 0 HG SER A 61 5.485 6.364 7.365 1.00 0.00 H new ATOM 885 N CYS A 62 2.783 4.794 4.201 1.00 0.00 N ATOM 886 CA CYS A 62 1.961 3.596 4.173 1.00 0.00 C ATOM 887 C CYS A 62 2.774 2.442 4.763 1.00 0.00 C ATOM 888 O CYS A 62 3.866 2.139 4.286 1.00 0.00 O ATOM 889 CB CYS A 62 1.468 3.282 2.759 1.00 0.00 C ATOM 890 SG CYS A 62 0.548 4.713 2.085 1.00 0.00 S ATOM 0 H CYS A 62 3.559 4.795 3.539 1.00 0.00 H new ATOM 0 HA CYS A 62 1.065 3.752 4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 62 2.314 3.047 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.826 2.402 2.776 1.00 0.00 H new ATOM 0 HG CYS A 62 0.136 4.437 0.883 1.00 0.00 H new ATOM 896 N MET A 63 2.208 1.828 5.793 1.00 0.00 N ATOM 897 CA MET A 63 2.866 0.714 6.453 1.00 0.00 C ATOM 898 C MET A 63 2.399 -0.622 5.872 1.00 0.00 C ATOM 899 O MET A 63 1.199 -0.884 5.796 1.00 0.00 O ATOM 900 CB MET A 63 2.558 0.755 7.952 1.00 0.00 C ATOM 901 CG MET A 63 3.194 1.982 8.609 1.00 0.00 C ATOM 902 SD MET A 63 3.916 1.529 10.177 1.00 0.00 S ATOM 903 CE MET A 63 5.624 1.346 9.691 1.00 0.00 C ATOM 0 H MET A 63 1.301 2.082 6.186 1.00 0.00 H new ATOM 0 HA MET A 63 3.940 0.803 6.291 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.479 0.775 8.105 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.931 -0.152 8.429 1.00 0.00 H new ATOM 0 HG2 MET A 63 3.959 2.400 7.954 1.00 0.00 H new ATOM 0 HG3 MET A 63 2.442 2.757 8.756 1.00 0.00 H new ATOM 0 HE1 MET A 63 6.221 1.062 10.558 1.00 0.00 H new ATOM 0 HE2 MET A 63 5.704 0.573 8.927 1.00 0.00 H new ATOM 0 HE3 MET A 63 5.992 2.291 9.291 1.00 0.00 H new ATOM 913 N LEU A 64 3.370 -1.431 5.477 1.00 0.00 N ATOM 914 CA LEU A 64 3.073 -2.733 4.905 1.00 0.00 C ATOM 915 C LEU A 64 3.431 -3.824 5.917 1.00 0.00 C ATOM 916 O LEU A 64 4.347 -3.654 6.720 1.00 0.00 O ATOM 917 CB LEU A 64 3.771 -2.896 3.553 1.00 0.00 C ATOM 918 CG LEU A 64 3.401 -1.871 2.479 1.00 0.00 C ATOM 919 CD1 LEU A 64 4.561 -0.909 2.216 1.00 0.00 C ATOM 920 CD2 LEU A 64 2.929 -2.564 1.199 1.00 0.00 C ATOM 0 H LEU A 64 4.364 -1.210 5.542 1.00 0.00 H new ATOM 0 HA LEU A 64 2.006 -2.825 4.701 1.00 0.00 H new ATOM 0 HB2 LEU A 64 4.848 -2.851 3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.548 -3.892 3.169 1.00 0.00 H new ATOM 0 HG LEU A 64 2.567 -1.275 2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.271 -0.191 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 64 4.809 -0.378 3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 64 5.431 -1.472 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.672 -1.813 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.726 -3.200 0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.052 -3.173 1.417 1.00 0.00 H new ATOM 932 N THR A 65 2.689 -4.919 5.844 1.00 0.00 N ATOM 933 CA THR A 65 2.917 -6.037 6.744 1.00 0.00 C ATOM 934 C THR A 65 2.667 -7.363 6.022 1.00 0.00 C ATOM 935 O THR A 65 1.597 -7.571 5.452 1.00 0.00 O ATOM 936 CB THR A 65 2.031 -5.841 7.976 1.00 0.00 C ATOM 937 OG1 THR A 65 2.383 -4.545 8.454 1.00 0.00 O ATOM 938 CG2 THR A 65 2.409 -6.777 9.125 1.00 0.00 C ATOM 0 H THR A 65 1.930 -5.056 5.176 1.00 0.00 H new ATOM 0 HA THR A 65 3.955 -6.073 7.074 1.00 0.00 H new ATOM 0 HB THR A 65 0.989 -6.005 7.703 1.00 0.00 H new ATOM 0 HG1 THR A 65 1.854 -4.336 9.252 1.00 0.00 H new ATOM 0 HG21 THR A 65 1.749 -6.596 9.974 1.00 0.00 H new ATOM 0 HG22 THR A 65 2.306 -7.812 8.800 1.00 0.00 H new ATOM 0 HG23 THR A 65 3.441 -6.591 9.422 1.00 0.00 H new ATOM 946 N GLY A 66 3.673 -8.224 6.068 1.00 0.00 N ATOM 947 CA GLY A 66 3.576 -9.523 5.425 1.00 0.00 C ATOM 948 C GLY A 66 4.945 -9.995 4.933 1.00 0.00 C ATOM 949 O GLY A 66 5.976 -9.491 5.376 1.00 0.00 O ATOM 0 H GLY A 66 4.559 -8.047 6.541 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.167 -10.250 6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.884 -9.466 4.585 1.00 0.00 H new ATOM 953 N THR A 67 4.912 -10.956 4.022 1.00 0.00 N ATOM 954 CA THR A 67 6.138 -11.501 3.464 1.00 0.00 C ATOM 955 C THR A 67 6.929 -10.407 2.744 1.00 0.00 C ATOM 956 O THR A 67 6.380 -9.360 2.406 1.00 0.00 O ATOM 957 CB THR A 67 5.764 -12.676 2.558 1.00 0.00 C ATOM 958 OG1 THR A 67 5.066 -12.071 1.474 1.00 0.00 O ATOM 959 CG2 THR A 67 4.728 -13.602 3.198 1.00 0.00 C ATOM 0 H THR A 67 4.055 -11.372 3.656 1.00 0.00 H new ATOM 0 HA THR A 67 6.798 -11.873 4.248 1.00 0.00 H new ATOM 0 HB THR A 67 6.661 -13.247 2.316 1.00 0.00 H new ATOM 0 HG1 THR A 67 5.585 -12.178 0.650 1.00 0.00 H new ATOM 0 HG21 THR A 67 4.498 -14.419 2.514 1.00 0.00 H new ATOM 0 HG22 THR A 67 5.128 -14.009 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 67 3.819 -13.039 3.410 1.00 0.00 H new ATOM 967 N PRO A 68 8.240 -10.695 2.525 1.00 0.00 N ATOM 968 CA PRO A 68 9.112 -9.748 1.851 1.00 0.00 C ATOM 969 C PRO A 68 8.831 -9.719 0.347 1.00 0.00 C ATOM 970 O PRO A 68 8.837 -8.653 -0.268 1.00 0.00 O ATOM 971 CB PRO A 68 10.522 -10.207 2.183 1.00 0.00 C ATOM 972 CG PRO A 68 10.394 -11.651 2.639 1.00 0.00 C ATOM 973 CD PRO A 68 8.924 -11.926 2.911 1.00 0.00 C ATOM 0 HA PRO A 68 8.954 -8.721 2.181 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.173 -10.129 1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 68 10.960 -9.588 2.966 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.774 -12.328 1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.987 -11.821 3.538 1.00 0.00 H new ATOM 0 HD2 PRO A 68 8.566 -12.777 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 68 8.753 -12.162 3.961 1.00 0.00 H new ATOM 981 N GLU A 69 8.593 -10.901 -0.201 1.00 0.00 N ATOM 982 CA GLU A 69 8.311 -11.023 -1.621 1.00 0.00 C ATOM 983 C GLU A 69 6.967 -10.372 -1.954 1.00 0.00 C ATOM 984 O GLU A 69 6.687 -10.074 -3.114 1.00 0.00 O ATOM 985 CB GLU A 69 8.333 -12.489 -2.060 1.00 0.00 C ATOM 986 CG GLU A 69 9.633 -12.821 -2.796 1.00 0.00 C ATOM 987 CD GLU A 69 10.143 -14.210 -2.407 1.00 0.00 C ATOM 988 OE1 GLU A 69 9.520 -15.193 -2.864 1.00 0.00 O ATOM 989 OE2 GLU A 69 11.145 -14.258 -1.661 1.00 0.00 O ATOM 0 H GLU A 69 8.590 -11.782 0.312 1.00 0.00 H new ATOM 0 HA GLU A 69 9.092 -10.500 -2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 69 8.229 -13.135 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.481 -12.691 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.467 -12.779 -3.872 1.00 0.00 H new ATOM 0 HG3 GLU A 69 10.390 -12.073 -2.561 1.00 0.00 H new ATOM 996 N SER A 70 6.170 -10.170 -0.915 1.00 0.00 N ATOM 997 CA SER A 70 4.862 -9.560 -1.082 1.00 0.00 C ATOM 998 C SER A 70 4.977 -8.038 -0.972 1.00 0.00 C ATOM 999 O SER A 70 4.312 -7.307 -1.704 1.00 0.00 O ATOM 1000 CB SER A 70 3.869 -10.093 -0.047 1.00 0.00 C ATOM 1001 OG SER A 70 3.544 -11.462 -0.275 1.00 0.00 O ATOM 0 H SER A 70 6.405 -10.418 0.046 1.00 0.00 H new ATOM 0 HA SER A 70 4.488 -9.820 -2.072 1.00 0.00 H new ATOM 0 HB2 SER A 70 4.292 -9.982 0.952 1.00 0.00 H new ATOM 0 HB3 SER A 70 2.959 -9.494 -0.076 1.00 0.00 H new ATOM 0 HG SER A 70 3.966 -12.017 0.414 1.00 0.00 H new ATOM 1007 N VAL A 71 5.827 -7.606 -0.052 1.00 0.00 N ATOM 1008 CA VAL A 71 6.037 -6.184 0.163 1.00 0.00 C ATOM 1009 C VAL A 71 6.526 -5.543 -1.137 1.00 0.00 C ATOM 1010 O VAL A 71 6.040 -4.484 -1.532 1.00 0.00 O ATOM 1011 CB VAL A 71 6.999 -5.969 1.334 1.00 0.00 C ATOM 1012 CG1 VAL A 71 7.202 -4.477 1.609 1.00 0.00 C ATOM 1013 CG2 VAL A 71 6.509 -6.696 2.587 1.00 0.00 C ATOM 0 H VAL A 71 6.378 -8.215 0.553 1.00 0.00 H new ATOM 0 HA VAL A 71 5.101 -5.696 0.434 1.00 0.00 H new ATOM 0 HB VAL A 71 7.964 -6.393 1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 71 7.890 -4.351 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 71 7.617 -3.997 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 71 6.244 -4.019 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 71 7.211 -6.527 3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 71 5.527 -6.316 2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 71 6.440 -7.765 2.384 1.00 0.00 H new ATOM 1023 N GLN A 72 7.480 -6.212 -1.767 1.00 0.00 N ATOM 1024 CA GLN A 72 8.039 -5.720 -3.015 1.00 0.00 C ATOM 1025 C GLN A 72 6.989 -5.778 -4.127 1.00 0.00 C ATOM 1026 O GLN A 72 6.784 -4.800 -4.843 1.00 0.00 O ATOM 1027 CB GLN A 72 9.292 -6.509 -3.403 1.00 0.00 C ATOM 1028 CG GLN A 72 10.560 -5.767 -2.976 1.00 0.00 C ATOM 1029 CD GLN A 72 11.582 -6.732 -2.370 1.00 0.00 C ATOM 1030 OE1 GLN A 72 11.405 -7.939 -2.361 1.00 0.00 O ATOM 1031 NE2 GLN A 72 12.657 -6.134 -1.864 1.00 0.00 N ATOM 0 H GLN A 72 7.880 -7.090 -1.437 1.00 0.00 H new ATOM 0 HA GLN A 72 8.333 -4.680 -2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.267 -7.493 -2.934 1.00 0.00 H new ATOM 0 HB3 GLN A 72 9.306 -6.670 -4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 72 10.998 -5.262 -3.837 1.00 0.00 H new ATOM 0 HG3 GLN A 72 10.307 -4.996 -2.249 1.00 0.00 H new ATOM 0 HE21 GLN A 72 12.742 -5.118 -1.905 1.00 0.00 H new ATOM 0 HE22 GLN A 72 13.396 -6.691 -1.435 1.00 0.00 H new ATOM 1040 N SER A 73 6.352 -6.935 -4.235 1.00 0.00 N ATOM 1041 CA SER A 73 5.329 -7.133 -5.247 1.00 0.00 C ATOM 1042 C SER A 73 4.285 -6.018 -5.161 1.00 0.00 C ATOM 1043 O SER A 73 3.961 -5.387 -6.166 1.00 0.00 O ATOM 1044 CB SER A 73 4.659 -8.500 -5.093 1.00 0.00 C ATOM 1045 OG SER A 73 5.105 -9.428 -6.079 1.00 0.00 O ATOM 0 H SER A 73 6.525 -7.744 -3.639 1.00 0.00 H new ATOM 0 HA SER A 73 5.806 -7.101 -6.226 1.00 0.00 H new ATOM 0 HB2 SER A 73 4.870 -8.897 -4.100 1.00 0.00 H new ATOM 0 HB3 SER A 73 3.578 -8.384 -5.167 1.00 0.00 H new ATOM 0 HG SER A 73 4.655 -10.288 -5.945 1.00 0.00 H new ATOM 1051 N ALA A 74 3.786 -5.810 -3.952 1.00 0.00 N ATOM 1052 CA ALA A 74 2.785 -4.782 -3.721 1.00 0.00 C ATOM 1053 C ALA A 74 3.379 -3.413 -4.059 1.00 0.00 C ATOM 1054 O ALA A 74 2.716 -2.580 -4.675 1.00 0.00 O ATOM 1055 CB ALA A 74 2.293 -4.863 -2.275 1.00 0.00 C ATOM 0 H ALA A 74 4.056 -6.336 -3.121 1.00 0.00 H new ATOM 0 HA ALA A 74 1.921 -4.936 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 74 1.542 -4.092 -2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 74 1.854 -5.844 -2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.132 -4.711 -1.596 1.00 0.00 H new ATOM 1061 N LYS A 75 4.622 -3.224 -3.642 1.00 0.00 N ATOM 1062 CA LYS A 75 5.313 -1.970 -3.893 1.00 0.00 C ATOM 1063 C LYS A 75 5.233 -1.639 -5.384 1.00 0.00 C ATOM 1064 O LYS A 75 4.851 -0.530 -5.758 1.00 0.00 O ATOM 1065 CB LYS A 75 6.743 -2.029 -3.352 1.00 0.00 C ATOM 1066 CG LYS A 75 6.794 -1.584 -1.889 1.00 0.00 C ATOM 1067 CD LYS A 75 8.239 -1.485 -1.396 1.00 0.00 C ATOM 1068 CE LYS A 75 8.853 -2.874 -1.214 1.00 0.00 C ATOM 1069 NZ LYS A 75 9.708 -2.910 -0.006 1.00 0.00 N ATOM 0 H LYS A 75 5.169 -3.918 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 75 4.828 -1.154 -3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.128 -3.045 -3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 75 7.390 -1.390 -3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 75 6.302 -0.617 -1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.243 -2.292 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.832 -0.912 -2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.268 -0.944 -0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.062 -3.619 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.443 -3.135 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.485 -3.759 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.708 -2.935 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 9.532 -2.062 0.569 1.00 0.00 H new ATOM 1083 N ARG A 76 5.599 -2.619 -6.196 1.00 0.00 N ATOM 1084 CA ARG A 76 5.574 -2.445 -7.639 1.00 0.00 C ATOM 1085 C ARG A 76 4.194 -1.963 -8.091 1.00 0.00 C ATOM 1086 O ARG A 76 4.089 -1.064 -8.925 1.00 0.00 O ATOM 1087 CB ARG A 76 5.910 -3.753 -8.357 1.00 0.00 C ATOM 1088 CG ARG A 76 7.415 -4.025 -8.326 1.00 0.00 C ATOM 1089 CD ARG A 76 8.044 -3.788 -9.700 1.00 0.00 C ATOM 1090 NE ARG A 76 9.374 -4.435 -9.767 1.00 0.00 N ATOM 1091 CZ ARG A 76 10.144 -4.458 -10.863 1.00 0.00 C ATOM 1092 NH1 ARG A 76 9.722 -3.870 -11.991 1.00 0.00 N ATOM 1093 NH2 ARG A 76 11.337 -5.068 -10.832 1.00 0.00 N ATOM 0 H ARG A 76 5.915 -3.537 -5.883 1.00 0.00 H new ATOM 0 HA ARG A 76 6.326 -1.699 -7.897 1.00 0.00 H new ATOM 0 HB2 ARG A 76 5.378 -4.578 -7.884 1.00 0.00 H new ATOM 0 HB3 ARG A 76 5.567 -3.703 -9.390 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.890 -3.378 -7.588 1.00 0.00 H new ATOM 0 HG3 ARG A 76 7.596 -5.053 -8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 76 7.396 -4.189 -10.480 1.00 0.00 H new ATOM 0 HD3 ARG A 76 8.141 -2.718 -9.885 1.00 0.00 H new ATOM 0 HE ARG A 76 9.726 -4.892 -8.926 1.00 0.00 H new ATOM 0 HH11 ARG A 76 8.815 -3.405 -12.015 1.00 0.00 H new ATOM 0 HH12 ARG A 76 10.308 -3.888 -12.825 1.00 0.00 H new ATOM 0 HH21 ARG A 76 11.659 -5.515 -9.974 1.00 0.00 H new ATOM 0 HH22 ARG A 76 11.923 -5.085 -11.667 1.00 0.00 H new ATOM 1107 N LEU A 77 3.170 -2.581 -7.521 1.00 0.00 N ATOM 1108 CA LEU A 77 1.802 -2.226 -7.855 1.00 0.00 C ATOM 1109 C LEU A 77 1.539 -0.777 -7.440 1.00 0.00 C ATOM 1110 O LEU A 77 1.066 0.026 -8.243 1.00 0.00 O ATOM 1111 CB LEU A 77 0.823 -3.228 -7.240 1.00 0.00 C ATOM 1112 CG LEU A 77 0.800 -4.620 -7.876 1.00 0.00 C ATOM 1113 CD1 LEU A 77 0.318 -5.672 -6.875 1.00 0.00 C ATOM 1114 CD2 LEU A 77 -0.034 -4.624 -9.158 1.00 0.00 C ATOM 0 H LEU A 77 3.261 -3.326 -6.830 1.00 0.00 H new ATOM 0 HA LEU A 77 1.647 -2.283 -8.932 1.00 0.00 H new ATOM 0 HB2 LEU A 77 1.062 -3.337 -6.182 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -0.181 -2.807 -7.298 1.00 0.00 H new ATOM 0 HG LEU A 77 1.820 -4.885 -8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 77 0.311 -6.652 -7.352 1.00 0.00 H new ATOM 0 HD12 LEU A 77 0.989 -5.691 -6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -0.690 -5.423 -6.543 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -0.033 -5.625 -9.589 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.058 -4.329 -8.927 1.00 0.00 H new ATOM 0 HD23 LEU A 77 0.394 -3.921 -9.873 1.00 0.00 H new ATOM 1126 N LEU A 78 1.859 -0.487 -6.187 1.00 0.00 N ATOM 1127 CA LEU A 78 1.664 0.852 -5.656 1.00 0.00 C ATOM 1128 C LEU A 78 2.356 1.865 -6.571 1.00 0.00 C ATOM 1129 O LEU A 78 1.694 2.661 -7.235 1.00 0.00 O ATOM 1130 CB LEU A 78 2.125 0.923 -4.199 1.00 0.00 C ATOM 1131 CG LEU A 78 1.304 0.111 -3.195 1.00 0.00 C ATOM 1132 CD1 LEU A 78 1.889 0.229 -1.787 1.00 0.00 C ATOM 1133 CD2 LEU A 78 -0.171 0.515 -3.240 1.00 0.00 C ATOM 0 H LEU A 78 2.252 -1.156 -5.525 1.00 0.00 H new ATOM 0 HA LEU A 78 0.604 1.106 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 78 3.160 0.585 -4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 78 2.115 1.967 -3.886 1.00 0.00 H new ATOM 0 HG LEU A 78 1.358 -0.940 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 78 1.287 -0.357 -1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 78 2.913 -0.146 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 78 1.885 1.274 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.733 -0.077 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -0.266 1.573 -2.995 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.567 0.337 -4.240 1.00 0.00 H new ATOM 1145 N ASP A 79 3.679 1.801 -6.576 1.00 0.00 N ATOM 1146 CA ASP A 79 4.468 2.703 -7.397 1.00 0.00 C ATOM 1147 C ASP A 79 3.819 2.829 -8.777 1.00 0.00 C ATOM 1148 O ASP A 79 3.659 3.933 -9.294 1.00 0.00 O ATOM 1149 CB ASP A 79 5.890 2.171 -7.590 1.00 0.00 C ATOM 1150 CG ASP A 79 6.988 3.236 -7.568 1.00 0.00 C ATOM 1151 OD1 ASP A 79 7.241 3.812 -8.648 1.00 0.00 O ATOM 1152 OD2 ASP A 79 7.548 3.451 -6.472 1.00 0.00 O ATOM 0 H ASP A 79 4.224 1.139 -6.025 1.00 0.00 H new ATOM 0 HA ASP A 79 4.510 3.668 -6.893 1.00 0.00 H new ATOM 0 HB2 ASP A 79 6.098 1.441 -6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 79 5.938 1.641 -8.542 1.00 0.00 H new ATOM 1157 N GLN A 80 3.464 1.681 -9.335 1.00 0.00 N ATOM 1158 CA GLN A 80 2.836 1.648 -10.645 1.00 0.00 C ATOM 1159 C GLN A 80 1.787 2.756 -10.759 1.00 0.00 C ATOM 1160 O GLN A 80 1.903 3.641 -11.605 1.00 0.00 O ATOM 1161 CB GLN A 80 2.216 0.277 -10.922 1.00 0.00 C ATOM 1162 CG GLN A 80 2.874 -0.387 -12.134 1.00 0.00 C ATOM 1163 CD GLN A 80 1.972 -0.293 -13.367 1.00 0.00 C ATOM 1164 OE1 GLN A 80 1.799 0.758 -13.963 1.00 0.00 O ATOM 1165 NE2 GLN A 80 1.408 -1.446 -13.714 1.00 0.00 N ATOM 0 H GLN A 80 3.599 0.767 -8.904 1.00 0.00 H new ATOM 0 HA GLN A 80 3.604 1.822 -11.398 1.00 0.00 H new ATOM 0 HB2 GLN A 80 2.330 -0.362 -10.046 1.00 0.00 H new ATOM 0 HB3 GLN A 80 1.146 0.387 -11.099 1.00 0.00 H new ATOM 0 HG2 GLN A 80 3.831 0.093 -12.341 1.00 0.00 H new ATOM 0 HG3 GLN A 80 3.084 -1.433 -11.911 1.00 0.00 H new ATOM 0 HE21 GLN A 80 1.595 -2.289 -13.171 1.00 0.00 H new ATOM 0 HE22 GLN A 80 0.788 -1.487 -14.523 1.00 0.00 H new ATOM 1174 N ILE A 81 0.787 2.671 -9.894 1.00 0.00 N ATOM 1175 CA ILE A 81 -0.282 3.656 -9.886 1.00 0.00 C ATOM 1176 C ILE A 81 0.315 5.051 -10.081 1.00 0.00 C ATOM 1177 O ILE A 81 -0.033 5.752 -11.030 1.00 0.00 O ATOM 1178 CB ILE A 81 -1.127 3.520 -8.618 1.00 0.00 C ATOM 1179 CG1 ILE A 81 -2.010 2.272 -8.679 1.00 0.00 C ATOM 1180 CG2 ILE A 81 -1.944 4.789 -8.365 1.00 0.00 C ATOM 1181 CD1 ILE A 81 -2.535 1.903 -7.290 1.00 0.00 C ATOM 0 H ILE A 81 0.694 1.935 -9.194 1.00 0.00 H new ATOM 0 HA ILE A 81 -0.966 3.483 -10.717 1.00 0.00 H new ATOM 0 HB ILE A 81 -0.453 3.396 -7.770 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -2.848 2.448 -9.353 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -1.440 1.439 -9.089 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -2.536 4.666 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -1.270 5.638 -8.247 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -2.609 4.968 -9.210 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -3.160 1.013 -7.362 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -1.695 1.704 -6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -3.125 2.729 -6.893 1.00 0.00 H new ATOM 1193 N VAL A 82 1.204 5.413 -9.167 1.00 0.00 N ATOM 1194 CA VAL A 82 1.852 6.712 -9.227 1.00 0.00 C ATOM 1195 C VAL A 82 2.368 6.955 -10.647 1.00 0.00 C ATOM 1196 O VAL A 82 1.977 7.924 -11.295 1.00 0.00 O ATOM 1197 CB VAL A 82 2.953 6.796 -8.168 1.00 0.00 C ATOM 1198 CG1 VAL A 82 3.615 8.175 -8.174 1.00 0.00 C ATOM 1199 CG2 VAL A 82 2.407 6.455 -6.780 1.00 0.00 C ATOM 0 H VAL A 82 1.490 4.829 -8.381 1.00 0.00 H new ATOM 0 HA VAL A 82 1.140 7.505 -9.000 1.00 0.00 H new ATOM 0 HB VAL A 82 3.715 6.058 -8.418 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.394 8.208 -7.412 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.057 8.362 -9.153 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.867 8.939 -7.961 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.210 6.522 -6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.616 7.157 -6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.005 5.442 -6.786 1.00 0.00 H new