USER MOD reduce.3.24.130724 H: found=0, std=0, add=623, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 623 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 24 LYS NZ :NH3+ 156:sc= 0.00218 (180deg=0) USER MOD Set 1.2: A 60 TYR OH : rot 30:sc=0.000932 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0117 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.202 USER MOD Single : A 30 CYS SG : rot 16:sc= -1.01 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.634 K(o=-0.63,f=-0.11) USER MOD Single : A 40 TYR OH : rot 180:sc= -3.5 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.183 K(o=-0.18,f=-3.3!) USER MOD Single : A 52 THR OG1 : rot -102:sc= 0.035 USER MOD Single : A 56 ASN : amide:sc= -0.206 K(o=-0.21,f=-1.8) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -111:sc= -0.59 (180deg=-3.28!) USER MOD Single : A 71 HIS : no HE2:sc= -7.73! C(o=-7.7!,f=-7.4!) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl 160:sc= -2.17! (180deg=-2.86!) USER MOD Single : A 79 MET CE :methyl 159:sc= -0.0341 (180deg=-1.31) USER MOD Single : A 80 HIS : no HE2:sc= -12.5! C(o=-12!,f=-17!) USER MOD Single : A 83 ASN : amide:sc= -0.152 K(o=-0.15,f=-2.3!) USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 GLN : amide:sc= -0.817 X(o=-0.82,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 169 N ALA A 15 5.468 7.858 13.726 1.00 0.00 N ATOM 170 CA ALA A 15 4.464 6.878 13.349 1.00 0.00 C ATOM 171 C ALA A 15 4.283 6.898 11.830 1.00 0.00 C ATOM 172 O ALA A 15 3.987 7.941 11.250 1.00 0.00 O ATOM 173 CB ALA A 15 3.160 7.169 14.095 1.00 0.00 C ATOM 0 HA ALA A 15 4.783 5.874 13.630 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.407 6.434 13.812 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.335 7.114 15.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.808 8.167 13.836 1.00 0.00 H new ATOM 179 N LEU A 16 4.469 5.732 11.228 1.00 0.00 N ATOM 180 CA LEU A 16 4.331 5.602 9.788 1.00 0.00 C ATOM 181 C LEU A 16 2.882 5.247 9.449 1.00 0.00 C ATOM 182 O LEU A 16 2.156 4.717 10.290 1.00 0.00 O ATOM 183 CB LEU A 16 5.353 4.605 9.238 1.00 0.00 C ATOM 184 CG LEU A 16 6.811 4.855 9.631 1.00 0.00 C ATOM 185 CD1 LEU A 16 7.693 3.664 9.249 1.00 0.00 C ATOM 186 CD2 LEU A 16 7.324 6.165 9.030 1.00 0.00 C ATOM 0 H LEU A 16 4.714 4.868 11.712 1.00 0.00 H new ATOM 0 HA LEU A 16 4.551 6.550 9.298 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.073 3.606 9.573 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.285 4.608 8.150 1.00 0.00 H new ATOM 0 HG LEU A 16 6.860 4.958 10.715 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.724 3.867 9.539 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.340 2.770 9.764 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.644 3.505 8.172 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.362 6.319 9.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.259 6.117 7.943 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.717 6.994 9.394 1.00 0.00 H new ATOM 198 N PRO A 17 2.493 5.559 8.184 1.00 0.00 N ATOM 199 CA PRO A 17 1.144 5.278 7.724 1.00 0.00 C ATOM 200 C PRO A 17 0.959 3.785 7.449 1.00 0.00 C ATOM 201 O PRO A 17 1.923 3.079 7.157 1.00 0.00 O ATOM 202 CB PRO A 17 0.964 6.138 6.483 1.00 0.00 C ATOM 203 CG PRO A 17 2.366 6.512 6.029 1.00 0.00 C ATOM 204 CD PRO A 17 3.326 6.187 7.161 1.00 0.00 C ATOM 0 HA PRO A 17 0.387 5.517 8.471 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.433 5.592 5.703 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.375 7.028 6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.636 5.959 5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.416 7.572 5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.118 5.516 6.828 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.809 7.087 7.541 1.00 0.00 H new ATOM 212 N VAL A 18 -0.288 3.347 7.551 1.00 0.00 N ATOM 213 CA VAL A 18 -0.612 1.950 7.317 1.00 0.00 C ATOM 214 C VAL A 18 -1.143 1.786 5.891 1.00 0.00 C ATOM 215 O VAL A 18 -2.243 2.240 5.579 1.00 0.00 O ATOM 216 CB VAL A 18 -1.594 1.455 8.381 1.00 0.00 C ATOM 217 CG1 VAL A 18 -2.152 0.079 8.014 1.00 0.00 C ATOM 218 CG2 VAL A 18 -0.938 1.430 9.763 1.00 0.00 C ATOM 0 H VAL A 18 -1.086 3.935 7.793 1.00 0.00 H new ATOM 0 HA VAL A 18 0.281 1.331 7.405 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.428 2.155 8.419 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.847 -0.250 8.787 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.674 0.141 7.059 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.333 -0.636 7.935 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.657 1.075 10.501 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.077 0.762 9.745 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.612 2.435 10.029 1.00 0.00 H new ATOM 228 N LEU A 19 -0.336 1.137 5.065 1.00 0.00 N ATOM 229 CA LEU A 19 -0.711 0.908 3.680 1.00 0.00 C ATOM 230 C LEU A 19 -1.358 -0.473 3.552 1.00 0.00 C ATOM 231 O LEU A 19 -0.690 -1.492 3.719 1.00 0.00 O ATOM 232 CB LEU A 19 0.494 1.110 2.758 1.00 0.00 C ATOM 233 CG LEU A 19 0.224 0.963 1.259 1.00 0.00 C ATOM 234 CD1 LEU A 19 -0.223 2.293 0.649 1.00 0.00 C ATOM 235 CD2 LEU A 19 1.441 0.382 0.537 1.00 0.00 C ATOM 0 H LEU A 19 0.576 0.763 5.328 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.454 1.639 3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.901 2.105 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.266 0.394 3.040 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.596 0.257 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.408 2.160 -0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.138 2.628 1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.558 3.039 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.222 0.288 -0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.296 1.044 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.673 -0.601 0.948 1.00 0.00 H new ATOM 247 N THR A 20 -2.649 -0.461 3.259 1.00 0.00 N ATOM 248 CA THR A 20 -3.394 -1.699 3.107 1.00 0.00 C ATOM 249 C THR A 20 -3.136 -2.311 1.729 1.00 0.00 C ATOM 250 O THR A 20 -3.494 -1.725 0.709 1.00 0.00 O ATOM 251 CB THR A 20 -4.870 -1.399 3.372 1.00 0.00 C ATOM 252 OG1 THR A 20 -4.844 -0.383 4.371 1.00 0.00 O ATOM 253 CG2 THR A 20 -5.593 -2.567 4.047 1.00 0.00 C ATOM 0 H THR A 20 -3.199 0.387 3.123 1.00 0.00 H new ATOM 0 HA THR A 20 -3.066 -2.448 3.827 1.00 0.00 H new ATOM 0 HB THR A 20 -5.366 -1.160 2.431 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.762 -0.127 4.601 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.637 -2.302 4.213 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.539 -3.447 3.406 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.118 -2.785 5.004 1.00 0.00 H new ATOM 261 N LEU A 21 -2.517 -3.483 1.743 1.00 0.00 N ATOM 262 CA LEU A 21 -2.207 -4.181 0.507 1.00 0.00 C ATOM 263 C LEU A 21 -3.072 -5.438 0.406 1.00 0.00 C ATOM 264 O LEU A 21 -3.040 -6.292 1.291 1.00 0.00 O ATOM 265 CB LEU A 21 -0.706 -4.458 0.410 1.00 0.00 C ATOM 266 CG LEU A 21 -0.292 -5.590 -0.532 1.00 0.00 C ATOM 267 CD1 LEU A 21 -0.784 -5.325 -1.957 1.00 0.00 C ATOM 268 CD2 LEU A 21 1.220 -5.820 -0.482 1.00 0.00 C ATOM 0 H LEU A 21 -2.222 -3.967 2.591 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.449 -3.557 -0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.208 -3.544 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.334 -4.689 1.408 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.769 -6.509 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.476 -6.145 -2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.871 -5.249 -1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.355 -4.392 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.487 -6.630 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.737 -4.909 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.514 -6.086 0.533 1.00 0.00 H new ATOM 280 N PHE A 22 -3.826 -5.514 -0.681 1.00 0.00 N ATOM 281 CA PHE A 22 -4.699 -6.653 -0.910 1.00 0.00 C ATOM 282 C PHE A 22 -4.201 -7.498 -2.084 1.00 0.00 C ATOM 283 O PHE A 22 -4.272 -7.070 -3.235 1.00 0.00 O ATOM 284 CB PHE A 22 -6.083 -6.095 -1.248 1.00 0.00 C ATOM 285 CG PHE A 22 -6.801 -5.450 -0.061 1.00 0.00 C ATOM 286 CD1 PHE A 22 -7.493 -6.223 0.818 1.00 0.00 C ATOM 287 CD2 PHE A 22 -6.746 -4.102 0.115 1.00 0.00 C ATOM 288 CE1 PHE A 22 -8.159 -5.623 1.919 1.00 0.00 C ATOM 289 CE2 PHE A 22 -7.412 -3.503 1.217 1.00 0.00 C ATOM 290 CZ PHE A 22 -8.105 -4.276 2.095 1.00 0.00 C ATOM 0 H PHE A 22 -3.850 -4.805 -1.413 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.722 -7.288 -0.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.981 -5.356 -2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.703 -6.902 -1.640 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.536 -7.293 0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.196 -3.488 -0.583 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.709 -6.237 2.617 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.368 -2.433 1.358 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.613 -3.820 2.932 1.00 0.00 H new ATOM 300 N THR A 23 -3.709 -8.682 -1.753 1.00 0.00 N ATOM 301 CA THR A 23 -3.199 -9.591 -2.766 1.00 0.00 C ATOM 302 C THR A 23 -3.958 -10.919 -2.720 1.00 0.00 C ATOM 303 O THR A 23 -4.549 -11.266 -1.699 1.00 0.00 O ATOM 304 CB THR A 23 -1.693 -9.744 -2.549 1.00 0.00 C ATOM 305 OG1 THR A 23 -1.357 -10.929 -3.266 1.00 0.00 O ATOM 306 CG2 THR A 23 -1.340 -10.074 -1.097 1.00 0.00 C ATOM 0 H THR A 23 -3.652 -9.034 -0.797 1.00 0.00 H new ATOM 0 HA THR A 23 -3.358 -9.196 -3.769 1.00 0.00 H new ATOM 0 HB THR A 23 -1.189 -8.824 -2.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.396 -11.102 -3.180 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.259 -10.172 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.693 -9.274 -0.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.817 -11.012 -0.811 1.00 0.00 H new ATOM 314 N LYS A 24 -3.916 -11.626 -3.840 1.00 0.00 N ATOM 315 CA LYS A 24 -4.592 -12.908 -3.941 1.00 0.00 C ATOM 316 C LYS A 24 -3.796 -13.828 -4.869 1.00 0.00 C ATOM 317 O LYS A 24 -3.588 -13.507 -6.039 1.00 0.00 O ATOM 318 CB LYS A 24 -6.048 -12.714 -4.369 1.00 0.00 C ATOM 319 CG LYS A 24 -6.132 -12.004 -5.721 1.00 0.00 C ATOM 320 CD LYS A 24 -7.549 -12.079 -6.293 1.00 0.00 C ATOM 321 CE LYS A 24 -7.725 -13.327 -7.160 1.00 0.00 C ATOM 322 NZ LYS A 24 -8.366 -12.978 -8.448 1.00 0.00 N ATOM 0 H LYS A 24 -3.424 -11.335 -4.685 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.632 -13.395 -2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.545 -13.682 -4.431 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.578 -12.132 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.837 -10.961 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.430 -12.459 -6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.273 -12.092 -5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.753 -11.188 -6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.755 -13.789 -7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.333 -14.061 -6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.122 -13.693 -9.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.398 -12.949 -8.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.028 -12.046 -8.762 1.00 0.00 H new ATOM 385 N LEU A 29 0.781 -9.778 -10.578 1.00 0.00 N ATOM 386 CA LEU A 29 0.897 -8.359 -10.287 1.00 0.00 C ATOM 387 C LEU A 29 1.083 -8.166 -8.781 1.00 0.00 C ATOM 388 O LEU A 29 2.140 -7.721 -8.334 1.00 0.00 O ATOM 389 CB LEU A 29 -0.297 -7.594 -10.862 1.00 0.00 C ATOM 390 CG LEU A 29 -0.718 -7.978 -12.282 1.00 0.00 C ATOM 391 CD1 LEU A 29 -1.860 -7.087 -12.774 1.00 0.00 C ATOM 392 CD2 LEU A 29 0.479 -7.955 -13.234 1.00 0.00 C ATOM 0 HA LEU A 29 1.778 -7.941 -10.774 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.150 -7.740 -10.199 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.062 -6.530 -10.849 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.093 -9.001 -12.263 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.141 -7.380 -13.786 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.719 -7.198 -12.112 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.535 -6.047 -12.775 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.152 -8.232 -14.236 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.907 -6.953 -13.256 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.232 -8.664 -12.889 1.00 0.00 H new ATOM 404 N CYS A 30 0.041 -8.510 -8.039 1.00 0.00 N ATOM 405 CA CYS A 30 0.076 -8.380 -6.592 1.00 0.00 C ATOM 406 C CYS A 30 1.432 -8.887 -6.097 1.00 0.00 C ATOM 407 O CYS A 30 1.930 -8.434 -5.068 1.00 0.00 O ATOM 408 CB CYS A 30 -1.087 -9.120 -5.929 1.00 0.00 C ATOM 409 SG CYS A 30 -2.675 -8.562 -6.647 1.00 0.00 S ATOM 0 H CYS A 30 -0.833 -8.879 -8.413 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.042 -7.332 -6.316 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.972 -10.195 -6.070 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.080 -8.937 -4.855 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.450 -7.933 -7.762 1.00 0.00 H new ATOM 415 N ASP A 31 1.991 -9.820 -6.854 1.00 0.00 N ATOM 416 CA ASP A 31 3.279 -10.394 -6.505 1.00 0.00 C ATOM 417 C ASP A 31 4.377 -9.356 -6.745 1.00 0.00 C ATOM 418 O ASP A 31 5.199 -9.101 -5.866 1.00 0.00 O ATOM 419 CB ASP A 31 3.589 -11.618 -7.369 1.00 0.00 C ATOM 420 CG ASP A 31 5.074 -11.970 -7.483 1.00 0.00 C ATOM 421 OD1 ASP A 31 5.772 -11.825 -6.457 1.00 0.00 O ATOM 422 OD2 ASP A 31 5.477 -12.375 -8.595 1.00 0.00 O ATOM 0 H ASP A 31 1.575 -10.193 -7.708 1.00 0.00 H new ATOM 0 HA ASP A 31 3.242 -10.692 -5.457 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.058 -12.477 -6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.194 -11.447 -8.370 1.00 0.00 H new ATOM 427 N GLU A 32 4.355 -8.784 -7.940 1.00 0.00 N ATOM 428 CA GLU A 32 5.338 -7.779 -8.307 1.00 0.00 C ATOM 429 C GLU A 32 5.125 -6.504 -7.488 1.00 0.00 C ATOM 430 O GLU A 32 6.084 -5.909 -6.999 1.00 0.00 O ATOM 431 CB GLU A 32 5.286 -7.482 -9.807 1.00 0.00 C ATOM 432 CG GLU A 32 6.694 -7.380 -10.396 1.00 0.00 C ATOM 433 CD GLU A 32 6.956 -8.514 -11.389 1.00 0.00 C ATOM 434 OE1 GLU A 32 7.442 -9.570 -10.930 1.00 0.00 O ATOM 435 OE2 GLU A 32 6.665 -8.299 -12.586 1.00 0.00 O ATOM 0 H GLU A 32 3.672 -8.998 -8.667 1.00 0.00 H new ATOM 0 HA GLU A 32 6.330 -8.171 -8.082 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.731 -8.269 -10.318 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.748 -6.549 -9.978 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.814 -6.419 -10.896 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.431 -7.416 -9.594 1.00 0.00 H new ATOM 442 N ALA A 33 3.862 -6.122 -7.364 1.00 0.00 N ATOM 443 CA ALA A 33 3.511 -4.929 -6.613 1.00 0.00 C ATOM 444 C ALA A 33 4.364 -4.862 -5.344 1.00 0.00 C ATOM 445 O ALA A 33 5.102 -3.899 -5.139 1.00 0.00 O ATOM 446 CB ALA A 33 2.012 -4.940 -6.308 1.00 0.00 C ATOM 0 H ALA A 33 3.069 -6.618 -7.771 1.00 0.00 H new ATOM 0 HA ALA A 33 3.718 -4.033 -7.198 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.749 -4.045 -5.745 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.451 -4.959 -7.242 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.767 -5.824 -5.720 1.00 0.00 H new ATOM 452 N LYS A 34 4.233 -5.896 -4.526 1.00 0.00 N ATOM 453 CA LYS A 34 4.982 -5.965 -3.283 1.00 0.00 C ATOM 454 C LYS A 34 6.446 -5.611 -3.554 1.00 0.00 C ATOM 455 O LYS A 34 7.017 -4.759 -2.875 1.00 0.00 O ATOM 456 CB LYS A 34 4.793 -7.331 -2.619 1.00 0.00 C ATOM 457 CG LYS A 34 3.354 -7.508 -2.130 1.00 0.00 C ATOM 458 CD LYS A 34 2.885 -8.952 -2.318 1.00 0.00 C ATOM 459 CE LYS A 34 2.876 -9.704 -0.985 1.00 0.00 C ATOM 460 NZ LYS A 34 4.221 -10.245 -0.687 1.00 0.00 N ATOM 0 H LYS A 34 3.620 -6.692 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 34 4.603 -5.233 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.040 -8.121 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.481 -7.430 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.288 -7.234 -1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.695 -6.834 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.885 -8.960 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.541 -9.462 -3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.561 -9.034 -0.185 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.151 -10.517 -1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.198 -10.752 0.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.507 -10.900 -1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.905 -9.463 -0.629 1.00 0.00 H new ATOM 474 N GLU A 35 7.010 -6.283 -4.546 1.00 0.00 N ATOM 475 CA GLU A 35 8.396 -6.050 -4.915 1.00 0.00 C ATOM 476 C GLU A 35 8.625 -4.565 -5.207 1.00 0.00 C ATOM 477 O GLU A 35 9.743 -4.069 -5.078 1.00 0.00 O ATOM 478 CB GLU A 35 8.797 -6.912 -6.114 1.00 0.00 C ATOM 479 CG GLU A 35 8.280 -8.344 -5.956 1.00 0.00 C ATOM 480 CD GLU A 35 9.111 -9.321 -6.790 1.00 0.00 C ATOM 481 OE1 GLU A 35 8.947 -9.291 -8.029 1.00 0.00 O ATOM 482 OE2 GLU A 35 9.890 -10.076 -6.170 1.00 0.00 O ATOM 0 H GLU A 35 6.532 -6.989 -5.106 1.00 0.00 H new ATOM 0 HA GLU A 35 9.028 -6.337 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.398 -6.476 -7.030 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.882 -6.922 -6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.317 -8.634 -4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.236 -8.394 -6.264 1.00 0.00 H new ATOM 489 N VAL A 36 7.548 -3.898 -5.595 1.00 0.00 N ATOM 490 CA VAL A 36 7.617 -2.481 -5.906 1.00 0.00 C ATOM 491 C VAL A 36 7.538 -1.674 -4.609 1.00 0.00 C ATOM 492 O VAL A 36 7.911 -0.502 -4.579 1.00 0.00 O ATOM 493 CB VAL A 36 6.521 -2.110 -6.908 1.00 0.00 C ATOM 494 CG1 VAL A 36 6.750 -0.708 -7.477 1.00 0.00 C ATOM 495 CG2 VAL A 36 6.429 -3.148 -8.028 1.00 0.00 C ATOM 0 H VAL A 36 6.622 -4.313 -5.701 1.00 0.00 H new ATOM 0 HA VAL A 36 8.568 -2.241 -6.381 1.00 0.00 H new ATOM 0 HB VAL A 36 5.569 -2.104 -6.377 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.957 -0.469 -8.186 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.742 0.020 -6.666 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.714 -0.675 -7.985 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.643 -2.861 -8.726 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.382 -3.200 -8.555 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.197 -4.124 -7.601 1.00 0.00 H new ATOM 505 N LEU A 37 7.052 -2.333 -3.568 1.00 0.00 N ATOM 506 CA LEU A 37 6.919 -1.692 -2.271 1.00 0.00 C ATOM 507 C LEU A 37 8.083 -2.119 -1.374 1.00 0.00 C ATOM 508 O LEU A 37 8.184 -1.679 -0.230 1.00 0.00 O ATOM 509 CB LEU A 37 5.542 -1.978 -1.669 1.00 0.00 C ATOM 510 CG LEU A 37 4.345 -1.399 -2.426 1.00 0.00 C ATOM 511 CD1 LEU A 37 3.094 -1.384 -1.546 1.00 0.00 C ATOM 512 CD2 LEU A 37 4.670 -0.012 -2.985 1.00 0.00 C ATOM 0 H LEU A 37 6.745 -3.305 -3.596 1.00 0.00 H new ATOM 0 HA LEU A 37 6.976 -0.608 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.415 -3.058 -1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.525 -1.590 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 37 4.132 -2.047 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.258 -0.968 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.853 -2.402 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.278 -0.772 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.803 0.378 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.924 0.660 -2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.515 -0.085 -3.670 1.00 0.00 H new ATOM 524 N GLN A 38 8.932 -2.972 -1.928 1.00 0.00 N ATOM 525 CA GLN A 38 10.085 -3.464 -1.192 1.00 0.00 C ATOM 526 C GLN A 38 10.852 -2.298 -0.566 1.00 0.00 C ATOM 527 O GLN A 38 11.130 -2.305 0.632 1.00 0.00 O ATOM 528 CB GLN A 38 10.996 -4.298 -2.095 1.00 0.00 C ATOM 529 CG GLN A 38 10.911 -5.783 -1.738 1.00 0.00 C ATOM 530 CD GLN A 38 12.292 -6.343 -1.390 1.00 0.00 C ATOM 531 OE1 GLN A 38 12.462 -7.109 -0.456 1.00 0.00 O ATOM 532 NE2 GLN A 38 13.266 -5.918 -2.190 1.00 0.00 N ATOM 0 H GLN A 38 8.845 -3.335 -2.877 1.00 0.00 H new ATOM 0 HA GLN A 38 9.731 -4.112 -0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.711 -4.154 -3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.026 -3.955 -1.995 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.236 -5.920 -0.893 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.490 -6.339 -2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.055 -5.276 -2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 38 14.224 -6.234 -2.039 1.00 0.00 H new ATOM 541 N PRO A 39 11.182 -1.298 -1.427 1.00 0.00 N ATOM 542 CA PRO A 39 11.911 -0.127 -0.971 1.00 0.00 C ATOM 543 C PRO A 39 11.001 0.811 -0.176 1.00 0.00 C ATOM 544 O PRO A 39 11.441 1.860 0.292 1.00 0.00 O ATOM 545 CB PRO A 39 12.462 0.511 -2.235 1.00 0.00 C ATOM 546 CG PRO A 39 11.639 -0.056 -3.381 1.00 0.00 C ATOM 547 CD PRO A 39 10.870 -1.256 -2.853 1.00 0.00 C ATOM 0 HA PRO A 39 12.718 -0.377 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.377 1.597 -2.193 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.519 0.278 -2.361 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.953 0.697 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.287 -0.351 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.799 -1.145 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.177 -2.175 -3.353 1.00 0.00 H new ATOM 555 N TYR A 40 9.748 0.399 -0.047 1.00 0.00 N ATOM 556 CA TYR A 40 8.771 1.190 0.683 1.00 0.00 C ATOM 557 C TYR A 40 8.229 0.416 1.886 1.00 0.00 C ATOM 558 O TYR A 40 7.225 0.808 2.479 1.00 0.00 O ATOM 559 CB TYR A 40 7.626 1.455 -0.297 1.00 0.00 C ATOM 560 CG TYR A 40 8.030 2.290 -1.514 1.00 0.00 C ATOM 561 CD1 TYR A 40 7.946 3.666 -1.465 1.00 0.00 C ATOM 562 CD2 TYR A 40 8.477 1.666 -2.661 1.00 0.00 C ATOM 563 CE1 TYR A 40 8.325 4.452 -2.611 1.00 0.00 C ATOM 564 CE2 TYR A 40 8.857 2.451 -3.806 1.00 0.00 C ATOM 565 CZ TYR A 40 8.762 3.805 -3.725 1.00 0.00 C ATOM 566 OH TYR A 40 9.121 4.547 -4.807 1.00 0.00 O ATOM 0 H TYR A 40 9.387 -0.472 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 40 9.222 2.109 1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.227 0.501 -0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 40 6.821 1.966 0.231 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.596 4.154 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.542 0.589 -2.699 1.00 0.00 H new ATOM 0 HE1 TYR A 40 8.264 5.530 -2.586 1.00 0.00 H new ATOM 0 HE2 TYR A 40 9.210 1.975 -4.709 1.00 0.00 H new ATOM 0 HH TYR A 40 9.414 3.952 -5.529 1.00 0.00 H new ATOM 576 N LYS A 41 8.916 -0.670 2.210 1.00 0.00 N ATOM 577 CA LYS A 41 8.515 -1.502 3.331 1.00 0.00 C ATOM 578 C LYS A 41 8.765 -0.745 4.637 1.00 0.00 C ATOM 579 O LYS A 41 7.874 -0.644 5.480 1.00 0.00 O ATOM 580 CB LYS A 41 9.214 -2.862 3.265 1.00 0.00 C ATOM 581 CG LYS A 41 8.686 -3.693 2.095 1.00 0.00 C ATOM 582 CD LYS A 41 9.309 -5.091 2.090 1.00 0.00 C ATOM 583 CE LYS A 41 8.567 -6.025 3.048 1.00 0.00 C ATOM 584 NZ LYS A 41 9.496 -6.571 4.063 1.00 0.00 N ATOM 0 H LYS A 41 9.748 -0.993 1.715 1.00 0.00 H new ATOM 0 HA LYS A 41 7.447 -1.715 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.289 -2.718 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.057 -3.401 4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.601 -3.775 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.910 -3.188 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.281 -5.502 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.358 -5.027 2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.759 -5.484 3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.110 -6.841 2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.976 -7.203 4.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.253 -7.105 3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.913 -5.790 4.608 1.00 0.00 H new ATOM 598 N ASP A 42 9.980 -0.233 4.765 1.00 0.00 N ATOM 599 CA ASP A 42 10.358 0.511 5.954 1.00 0.00 C ATOM 600 C ASP A 42 9.757 1.917 5.882 1.00 0.00 C ATOM 601 O ASP A 42 9.824 2.674 6.849 1.00 0.00 O ATOM 602 CB ASP A 42 11.878 0.651 6.056 1.00 0.00 C ATOM 603 CG ASP A 42 12.579 -0.465 6.832 1.00 0.00 C ATOM 604 OD1 ASP A 42 12.476 -0.442 8.078 1.00 0.00 O ATOM 605 OD2 ASP A 42 13.203 -1.316 6.162 1.00 0.00 O ATOM 0 H ASP A 42 10.716 -0.319 4.064 1.00 0.00 H new ATOM 0 HA ASP A 42 9.987 -0.031 6.824 1.00 0.00 H new ATOM 0 HB2 ASP A 42 12.293 0.689 5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 42 12.109 1.604 6.532 1.00 0.00 H new ATOM 610 N ARG A 43 9.184 2.223 4.728 1.00 0.00 N ATOM 611 CA ARG A 43 8.572 3.524 4.518 1.00 0.00 C ATOM 612 C ARG A 43 7.249 3.617 5.280 1.00 0.00 C ATOM 613 O ARG A 43 6.901 4.677 5.799 1.00 0.00 O ATOM 614 CB ARG A 43 8.315 3.778 3.031 1.00 0.00 C ATOM 615 CG ARG A 43 9.558 4.355 2.350 1.00 0.00 C ATOM 616 CD ARG A 43 9.735 5.835 2.697 1.00 0.00 C ATOM 617 NE ARG A 43 10.561 5.973 3.917 1.00 0.00 N ATOM 618 CZ ARG A 43 11.894 5.836 3.942 1.00 0.00 C ATOM 619 NH1 ARG A 43 12.560 5.556 2.813 1.00 0.00 N ATOM 620 NH2 ARG A 43 12.561 5.979 5.095 1.00 0.00 N ATOM 0 H ARG A 43 9.130 1.592 3.928 1.00 0.00 H new ATOM 0 HA ARG A 43 9.264 4.280 4.890 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.029 2.846 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.479 4.468 2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.440 3.796 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.472 4.239 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.209 6.358 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.761 6.300 2.852 1.00 0.00 H new ATOM 0 HE ARG A 43 10.086 6.186 4.794 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.052 5.447 1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.574 5.452 2.832 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.054 6.192 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.575 5.875 5.114 1.00 0.00 H new ATOM 634 N PHE A 44 6.547 2.495 5.324 1.00 0.00 N ATOM 635 CA PHE A 44 5.270 2.437 6.014 1.00 0.00 C ATOM 636 C PHE A 44 4.939 1.004 6.436 1.00 0.00 C ATOM 637 O PHE A 44 5.749 0.096 6.253 1.00 0.00 O ATOM 638 CB PHE A 44 4.206 2.924 5.028 1.00 0.00 C ATOM 639 CG PHE A 44 4.325 2.311 3.632 1.00 0.00 C ATOM 640 CD1 PHE A 44 4.214 0.965 3.468 1.00 0.00 C ATOM 641 CD2 PHE A 44 4.541 3.112 2.554 1.00 0.00 C ATOM 642 CE1 PHE A 44 4.324 0.396 2.172 1.00 0.00 C ATOM 643 CE2 PHE A 44 4.651 2.543 1.257 1.00 0.00 C ATOM 644 CZ PHE A 44 4.540 1.197 1.094 1.00 0.00 C ATOM 0 H PHE A 44 6.839 1.618 4.893 1.00 0.00 H new ATOM 0 HA PHE A 44 5.305 3.053 6.913 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.220 2.695 5.431 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.272 4.009 4.944 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.042 0.329 4.324 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.629 4.181 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 44 4.236 -0.673 2.042 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.823 3.179 0.401 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.623 0.764 0.108 1.00 0.00 H new ATOM 654 N ILE A 45 3.748 0.845 6.993 1.00 0.00 N ATOM 655 CA ILE A 45 3.300 -0.462 7.443 1.00 0.00 C ATOM 656 C ILE A 45 2.439 -1.104 6.353 1.00 0.00 C ATOM 657 O ILE A 45 1.258 -0.787 6.223 1.00 0.00 O ATOM 658 CB ILE A 45 2.596 -0.351 8.797 1.00 0.00 C ATOM 659 CG1 ILE A 45 3.552 0.172 9.871 1.00 0.00 C ATOM 660 CG2 ILE A 45 1.960 -1.684 9.195 1.00 0.00 C ATOM 661 CD1 ILE A 45 2.798 0.974 10.933 1.00 0.00 C ATOM 0 H ILE A 45 3.079 1.600 7.143 1.00 0.00 H new ATOM 0 HA ILE A 45 4.153 -1.121 7.607 1.00 0.00 H new ATOM 0 HB ILE A 45 1.789 0.375 8.704 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.069 -0.664 10.341 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.315 0.800 9.410 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.466 -1.578 10.161 1.00 0.00 H new ATOM 0 HG22 ILE A 45 1.227 -1.976 8.443 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.733 -2.449 9.265 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.501 1.334 11.684 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.302 1.823 10.463 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.053 0.337 11.409 1.00 0.00 H new ATOM 673 N LEU A 46 3.065 -1.995 5.598 1.00 0.00 N ATOM 674 CA LEU A 46 2.371 -2.684 4.523 1.00 0.00 C ATOM 675 C LEU A 46 1.461 -3.761 5.118 1.00 0.00 C ATOM 676 O LEU A 46 1.939 -4.793 5.587 1.00 0.00 O ATOM 677 CB LEU A 46 3.371 -3.222 3.498 1.00 0.00 C ATOM 678 CG LEU A 46 2.768 -3.850 2.239 1.00 0.00 C ATOM 679 CD1 LEU A 46 1.936 -2.828 1.461 1.00 0.00 C ATOM 680 CD2 LEU A 46 3.855 -4.484 1.369 1.00 0.00 C ATOM 0 H LEU A 46 4.045 -2.256 5.709 1.00 0.00 H new ATOM 0 HA LEU A 46 1.731 -1.991 3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 46 4.026 -2.405 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.998 -3.967 3.988 1.00 0.00 H new ATOM 0 HG LEU A 46 2.093 -4.649 2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.519 -3.300 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.125 -2.463 2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.570 -1.992 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.400 -4.923 0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.573 -3.720 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.368 -5.261 1.936 1.00 0.00 H new ATOM 692 N GLN A 47 0.166 -3.484 5.079 1.00 0.00 N ATOM 693 CA GLN A 47 -0.815 -4.416 5.609 1.00 0.00 C ATOM 694 C GLN A 47 -1.335 -5.328 4.495 1.00 0.00 C ATOM 695 O GLN A 47 -2.224 -4.943 3.737 1.00 0.00 O ATOM 696 CB GLN A 47 -1.965 -3.673 6.291 1.00 0.00 C ATOM 697 CG GLN A 47 -2.544 -4.498 7.443 1.00 0.00 C ATOM 698 CD GLN A 47 -3.786 -3.824 8.029 1.00 0.00 C ATOM 699 OE1 GLN A 47 -4.612 -3.267 7.326 1.00 0.00 O ATOM 700 NE2 GLN A 47 -3.871 -3.907 9.354 1.00 0.00 N ATOM 0 H GLN A 47 -0.227 -2.627 4.689 1.00 0.00 H new ATOM 0 HA GLN A 47 -0.329 -5.036 6.363 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -1.610 -2.714 6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.747 -3.459 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.801 -5.496 7.087 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -1.791 -4.621 8.221 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.144 -4.388 9.883 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.664 -3.489 9.841 1.00 0.00 H new ATOM 709 N GLU A 48 -0.760 -6.520 4.433 1.00 0.00 N ATOM 710 CA GLU A 48 -1.154 -7.489 3.425 1.00 0.00 C ATOM 711 C GLU A 48 -2.448 -8.192 3.842 1.00 0.00 C ATOM 712 O GLU A 48 -2.437 -9.046 4.727 1.00 0.00 O ATOM 713 CB GLU A 48 -0.037 -8.504 3.173 1.00 0.00 C ATOM 714 CG GLU A 48 0.781 -8.122 1.937 1.00 0.00 C ATOM 715 CD GLU A 48 2.270 -8.399 2.158 1.00 0.00 C ATOM 716 OE1 GLU A 48 2.650 -9.584 2.037 1.00 0.00 O ATOM 717 OE2 GLU A 48 2.993 -7.420 2.442 1.00 0.00 O ATOM 0 H GLU A 48 -0.024 -6.837 5.065 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.336 -6.958 2.491 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.616 -8.556 4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.466 -9.497 3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.427 -8.685 1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.633 -7.066 1.711 1.00 0.00 H new ATOM 724 N VAL A 49 -3.531 -7.806 3.184 1.00 0.00 N ATOM 725 CA VAL A 49 -4.831 -8.388 3.475 1.00 0.00 C ATOM 726 C VAL A 49 -5.083 -9.562 2.528 1.00 0.00 C ATOM 727 O VAL A 49 -4.705 -9.513 1.358 1.00 0.00 O ATOM 728 CB VAL A 49 -5.916 -7.312 3.396 1.00 0.00 C ATOM 729 CG1 VAL A 49 -7.305 -7.919 3.602 1.00 0.00 C ATOM 730 CG2 VAL A 49 -5.651 -6.191 4.403 1.00 0.00 C ATOM 0 H VAL A 49 -3.535 -7.097 2.450 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.855 -8.780 4.492 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.886 -6.877 2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.058 -7.133 3.541 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.495 -8.664 2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.353 -8.393 4.582 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.437 -5.439 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.641 -6.603 5.412 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.686 -5.731 4.189 1.00 0.00 H new ATOM 740 N ASP A 50 -5.718 -10.591 3.068 1.00 0.00 N ATOM 741 CA ASP A 50 -6.025 -11.776 2.285 1.00 0.00 C ATOM 742 C ASP A 50 -7.505 -11.756 1.896 1.00 0.00 C ATOM 743 O ASP A 50 -8.371 -12.054 2.717 1.00 0.00 O ATOM 744 CB ASP A 50 -5.766 -13.051 3.091 1.00 0.00 C ATOM 745 CG ASP A 50 -4.574 -13.885 2.616 1.00 0.00 C ATOM 746 OD1 ASP A 50 -3.852 -13.387 1.725 1.00 0.00 O ATOM 747 OD2 ASP A 50 -4.412 -15.001 3.155 1.00 0.00 O ATOM 0 H ASP A 50 -6.029 -10.629 4.039 1.00 0.00 H new ATOM 0 HA ASP A 50 -5.386 -11.771 1.402 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.606 -12.777 4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.661 -13.672 3.058 1.00 0.00 H new ATOM 752 N ILE A 51 -7.749 -11.402 0.642 1.00 0.00 N ATOM 753 CA ILE A 51 -9.108 -11.339 0.134 1.00 0.00 C ATOM 754 C ILE A 51 -9.582 -12.750 -0.218 1.00 0.00 C ATOM 755 O ILE A 51 -10.781 -12.989 -0.359 1.00 0.00 O ATOM 756 CB ILE A 51 -9.199 -10.351 -1.031 1.00 0.00 C ATOM 757 CG1 ILE A 51 -8.343 -10.815 -2.211 1.00 0.00 C ATOM 758 CG2 ILE A 51 -8.835 -8.936 -0.580 1.00 0.00 C ATOM 759 CD1 ILE A 51 -8.766 -10.115 -3.504 1.00 0.00 C ATOM 0 H ILE A 51 -7.028 -11.156 -0.036 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.784 -10.957 0.899 1.00 0.00 H new ATOM 0 HB ILE A 51 -10.233 -10.323 -1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.293 -10.606 -2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -8.436 -11.894 -2.330 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.908 -8.254 -1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.522 -8.616 0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.816 -8.928 -0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -8.142 -10.463 -4.327 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -9.810 -10.345 -3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -8.648 -9.037 -3.390 1.00 0.00 H new ATOM 771 N THR A 52 -8.617 -13.649 -0.350 1.00 0.00 N ATOM 772 CA THR A 52 -8.921 -15.030 -0.683 1.00 0.00 C ATOM 773 C THR A 52 -9.618 -15.721 0.491 1.00 0.00 C ATOM 774 O THR A 52 -10.075 -16.856 0.366 1.00 0.00 O ATOM 775 CB THR A 52 -7.618 -15.713 -1.104 1.00 0.00 C ATOM 776 OG1 THR A 52 -6.722 -15.442 -0.029 1.00 0.00 O ATOM 777 CG2 THR A 52 -6.966 -15.037 -2.312 1.00 0.00 C ATOM 0 H THR A 52 -7.624 -13.447 -0.232 1.00 0.00 H new ATOM 0 HA THR A 52 -9.621 -15.091 -1.517 1.00 0.00 H new ATOM 0 HB THR A 52 -7.815 -16.759 -1.337 1.00 0.00 H new ATOM 0 HG1 THR A 52 -6.112 -14.719 -0.286 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.045 -15.561 -2.569 1.00 0.00 H new ATOM 0 HG22 THR A 52 -7.650 -15.069 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.737 -13.999 -2.069 1.00 0.00 H new ATOM 785 N LEU A 53 -9.676 -15.007 1.606 1.00 0.00 N ATOM 786 CA LEU A 53 -10.309 -15.537 2.801 1.00 0.00 C ATOM 787 C LEU A 53 -11.822 -15.327 2.708 1.00 0.00 C ATOM 788 O LEU A 53 -12.289 -14.486 1.942 1.00 0.00 O ATOM 789 CB LEU A 53 -9.680 -14.928 4.056 1.00 0.00 C ATOM 790 CG LEU A 53 -8.352 -15.541 4.505 1.00 0.00 C ATOM 791 CD1 LEU A 53 -7.669 -14.661 5.554 1.00 0.00 C ATOM 792 CD2 LEU A 53 -8.550 -16.975 5.001 1.00 0.00 C ATOM 0 H LEU A 53 -9.295 -14.066 1.706 1.00 0.00 H new ATOM 0 HA LEU A 53 -10.140 -16.611 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -9.525 -13.863 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -10.394 -15.016 4.875 1.00 0.00 H new ATOM 0 HG LEU A 53 -7.688 -15.588 3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -6.727 -15.119 5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -7.474 -13.676 5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -8.319 -14.560 6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -7.591 -17.387 5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -9.239 -16.976 5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -8.962 -17.585 4.197 1.00 0.00 H new ATOM 804 N PRO A 54 -12.564 -16.126 3.520 1.00 0.00 N ATOM 805 CA PRO A 54 -14.014 -16.036 3.537 1.00 0.00 C ATOM 806 C PRO A 54 -14.477 -14.785 4.287 1.00 0.00 C ATOM 807 O PRO A 54 -15.427 -14.123 3.870 1.00 0.00 O ATOM 808 CB PRO A 54 -14.482 -17.327 4.189 1.00 0.00 C ATOM 809 CG PRO A 54 -13.275 -17.879 4.931 1.00 0.00 C ATOM 810 CD PRO A 54 -12.045 -17.133 4.441 1.00 0.00 C ATOM 0 HA PRO A 54 -14.440 -15.933 2.539 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -15.310 -17.141 4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -14.839 -18.035 3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -13.396 -17.750 6.007 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -13.171 -18.948 4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.506 -16.672 5.269 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -11.348 -17.805 3.941 1.00 0.00 H new ATOM 818 N GLU A 55 -13.785 -14.500 5.380 1.00 0.00 N ATOM 819 CA GLU A 55 -14.114 -13.340 6.192 1.00 0.00 C ATOM 820 C GLU A 55 -13.658 -12.057 5.494 1.00 0.00 C ATOM 821 O GLU A 55 -14.035 -10.959 5.899 1.00 0.00 O ATOM 822 CB GLU A 55 -13.495 -13.455 7.587 1.00 0.00 C ATOM 823 CG GLU A 55 -11.968 -13.408 7.515 1.00 0.00 C ATOM 824 CD GLU A 55 -11.343 -13.820 8.850 1.00 0.00 C ATOM 825 OE1 GLU A 55 -11.791 -14.855 9.390 1.00 0.00 O ATOM 826 OE2 GLU A 55 -10.433 -13.091 9.300 1.00 0.00 O ATOM 0 H GLU A 55 -12.998 -15.052 5.723 1.00 0.00 H new ATOM 0 HA GLU A 55 -15.197 -13.300 6.312 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -13.858 -12.644 8.218 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -13.812 -14.388 8.054 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -11.617 -14.072 6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -11.644 -12.401 7.253 1.00 0.00 H new ATOM 833 N ASN A 56 -12.853 -12.239 4.458 1.00 0.00 N ATOM 834 CA ASN A 56 -12.342 -11.110 3.700 1.00 0.00 C ATOM 835 C ASN A 56 -12.929 -11.141 2.287 1.00 0.00 C ATOM 836 O ASN A 56 -12.532 -10.355 1.429 1.00 0.00 O ATOM 837 CB ASN A 56 -10.818 -11.171 3.580 1.00 0.00 C ATOM 838 CG ASN A 56 -10.152 -10.972 4.943 1.00 0.00 C ATOM 839 OD1 ASN A 56 -10.649 -10.270 5.809 1.00 0.00 O ATOM 840 ND2 ASN A 56 -9.003 -11.626 5.085 1.00 0.00 N ATOM 0 H ASN A 56 -12.542 -13.152 4.126 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.626 -10.197 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.521 -12.133 3.163 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.473 -10.403 2.887 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.482 -11.557 5.959 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.643 -12.197 4.320 1.00 0.00 H new ATOM 847 N SER A 57 -13.864 -12.059 2.090 1.00 0.00 N ATOM 848 CA SER A 57 -14.510 -12.203 0.796 1.00 0.00 C ATOM 849 C SER A 57 -15.044 -10.849 0.324 1.00 0.00 C ATOM 850 O SER A 57 -15.278 -10.652 -0.867 1.00 0.00 O ATOM 851 CB SER A 57 -15.643 -13.229 0.858 1.00 0.00 C ATOM 852 OG SER A 57 -16.106 -13.591 -0.440 1.00 0.00 O ATOM 0 H SER A 57 -14.190 -12.710 2.804 1.00 0.00 H new ATOM 0 HA SER A 57 -13.769 -12.563 0.082 1.00 0.00 H new ATOM 0 HB2 SER A 57 -15.297 -14.120 1.381 1.00 0.00 H new ATOM 0 HB3 SER A 57 -16.471 -12.821 1.438 1.00 0.00 H new ATOM 0 HG SER A 57 -16.828 -14.249 -0.358 1.00 0.00 H new ATOM 858 N THR A 58 -15.222 -9.952 1.283 1.00 0.00 N ATOM 859 CA THR A 58 -15.725 -8.623 0.980 1.00 0.00 C ATOM 860 C THR A 58 -14.638 -7.782 0.308 1.00 0.00 C ATOM 861 O THR A 58 -14.926 -6.989 -0.587 1.00 0.00 O ATOM 862 CB THR A 58 -16.252 -8.010 2.278 1.00 0.00 C ATOM 863 OG1 THR A 58 -17.557 -8.565 2.420 1.00 0.00 O ATOM 864 CG2 THR A 58 -16.499 -6.504 2.157 1.00 0.00 C ATOM 0 H THR A 58 -15.027 -10.120 2.270 1.00 0.00 H new ATOM 0 HA THR A 58 -16.548 -8.664 0.266 1.00 0.00 H new ATOM 0 HB THR A 58 -15.541 -8.198 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 58 -17.971 -8.221 3.239 1.00 0.00 H new ATOM 0 HG21 THR A 58 -16.872 -6.119 3.106 1.00 0.00 H new ATOM 0 HG22 THR A 58 -15.566 -6.001 1.904 1.00 0.00 H new ATOM 0 HG23 THR A 58 -17.235 -6.318 1.375 1.00 0.00 H new ATOM 872 N TRP A 59 -13.411 -7.984 0.765 1.00 0.00 N ATOM 873 CA TRP A 59 -12.279 -7.255 0.220 1.00 0.00 C ATOM 874 C TRP A 59 -12.028 -7.765 -1.201 1.00 0.00 C ATOM 875 O TRP A 59 -11.281 -7.151 -1.962 1.00 0.00 O ATOM 876 CB TRP A 59 -11.054 -7.384 1.127 1.00 0.00 C ATOM 877 CG TRP A 59 -11.082 -6.461 2.347 1.00 0.00 C ATOM 878 CD1 TRP A 59 -11.274 -6.795 3.630 1.00 0.00 C ATOM 879 CD2 TRP A 59 -10.904 -5.029 2.345 1.00 0.00 C ATOM 880 NE1 TRP A 59 -11.232 -5.687 4.453 1.00 0.00 N ATOM 881 CE2 TRP A 59 -11.000 -4.579 3.646 1.00 0.00 C ATOM 882 CE3 TRP A 59 -10.669 -4.142 1.279 1.00 0.00 C ATOM 883 CZ2 TRP A 59 -10.874 -3.231 4.003 1.00 0.00 C ATOM 884 CZ3 TRP A 59 -10.545 -2.799 1.652 1.00 0.00 C ATOM 885 CH2 TRP A 59 -10.640 -2.330 2.957 1.00 0.00 C ATOM 0 H TRP A 59 -13.176 -8.643 1.507 1.00 0.00 H new ATOM 0 HA TRP A 59 -12.494 -6.187 0.174 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -10.974 -8.416 1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -10.159 -7.170 0.543 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -11.441 -7.804 3.977 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -11.350 -5.682 5.466 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -10.590 -4.471 0.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -10.953 -2.904 5.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -10.363 -2.076 0.871 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -10.534 -1.275 3.163 1.00 0.00 H new ATOM 896 N TYR A 60 -12.665 -8.883 -1.515 1.00 0.00 N ATOM 897 CA TYR A 60 -12.520 -9.483 -2.830 1.00 0.00 C ATOM 898 C TYR A 60 -13.649 -9.039 -3.763 1.00 0.00 C ATOM 899 O TYR A 60 -13.395 -8.480 -4.829 1.00 0.00 O ATOM 900 CB TYR A 60 -12.615 -10.995 -2.617 1.00 0.00 C ATOM 901 CG TYR A 60 -12.218 -11.822 -3.842 1.00 0.00 C ATOM 902 CD1 TYR A 60 -13.129 -12.034 -4.856 1.00 0.00 C ATOM 903 CD2 TYR A 60 -10.949 -12.356 -3.931 1.00 0.00 C ATOM 904 CE1 TYR A 60 -12.755 -12.812 -6.009 1.00 0.00 C ATOM 905 CE2 TYR A 60 -10.575 -13.134 -5.083 1.00 0.00 C ATOM 906 CZ TYR A 60 -11.496 -13.324 -6.065 1.00 0.00 C ATOM 907 OH TYR A 60 -11.143 -14.060 -7.153 1.00 0.00 O ATOM 0 H TYR A 60 -13.283 -9.389 -0.881 1.00 0.00 H new ATOM 0 HA TYR A 60 -11.576 -9.184 -3.286 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -11.975 -11.275 -1.780 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -13.637 -11.249 -2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -14.123 -11.617 -4.785 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -10.236 -12.190 -3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -13.458 -12.985 -6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.585 -13.557 -5.165 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.642 -13.747 -7.936 1.00 0.00 H new ATOM 917 N GLU A 61 -14.872 -9.304 -3.327 1.00 0.00 N ATOM 918 CA GLU A 61 -16.041 -8.940 -4.109 1.00 0.00 C ATOM 919 C GLU A 61 -15.973 -7.464 -4.508 1.00 0.00 C ATOM 920 O GLU A 61 -16.637 -7.041 -5.453 1.00 0.00 O ATOM 921 CB GLU A 61 -17.330 -9.242 -3.343 1.00 0.00 C ATOM 922 CG GLU A 61 -17.587 -10.749 -3.275 1.00 0.00 C ATOM 923 CD GLU A 61 -18.935 -11.104 -3.906 1.00 0.00 C ATOM 924 OE1 GLU A 61 -19.950 -10.562 -3.417 1.00 0.00 O ATOM 925 OE2 GLU A 61 -18.920 -11.910 -4.861 1.00 0.00 O ATOM 0 H GLU A 61 -15.078 -9.767 -2.442 1.00 0.00 H new ATOM 0 HA GLU A 61 -16.048 -9.543 -5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -17.261 -8.835 -2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -18.171 -8.748 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -16.788 -11.281 -3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -17.570 -11.078 -2.236 1.00 0.00 H new ATOM 932 N ARG A 62 -15.165 -6.720 -3.767 1.00 0.00 N ATOM 933 CA ARG A 62 -15.002 -5.301 -4.031 1.00 0.00 C ATOM 934 C ARG A 62 -13.750 -5.058 -4.876 1.00 0.00 C ATOM 935 O ARG A 62 -13.709 -4.128 -5.679 1.00 0.00 O ATOM 936 CB ARG A 62 -14.891 -4.507 -2.727 1.00 0.00 C ATOM 937 CG ARG A 62 -13.532 -4.733 -2.062 1.00 0.00 C ATOM 938 CD ARG A 62 -13.337 -3.784 -0.877 1.00 0.00 C ATOM 939 NE ARG A 62 -13.652 -2.396 -1.283 1.00 0.00 N ATOM 940 CZ ARG A 62 -13.869 -1.393 -0.422 1.00 0.00 C ATOM 941 NH1 ARG A 62 -13.806 -1.617 0.898 1.00 0.00 N ATOM 942 NH2 ARG A 62 -14.149 -0.165 -0.881 1.00 0.00 N ATOM 0 H ARG A 62 -14.616 -7.074 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 62 -15.883 -4.962 -4.576 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -15.028 -3.445 -2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -15.688 -4.806 -2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -13.457 -5.766 -1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -12.736 -4.579 -2.791 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.980 -4.085 -0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -12.309 -3.843 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 62 -13.707 -2.190 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -13.593 -2.551 1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.971 -0.853 1.553 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -14.197 0.005 -1.886 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -14.314 0.599 -0.226 1.00 0.00 H new ATOM 956 N TYR A 63 -12.758 -5.911 -4.665 1.00 0.00 N ATOM 957 CA TYR A 63 -11.508 -5.801 -5.397 1.00 0.00 C ATOM 958 C TYR A 63 -11.024 -7.175 -5.866 1.00 0.00 C ATOM 959 O TYR A 63 -10.030 -7.693 -5.360 1.00 0.00 O ATOM 960 CB TYR A 63 -10.490 -5.226 -4.410 1.00 0.00 C ATOM 961 CG TYR A 63 -10.781 -3.784 -3.987 1.00 0.00 C ATOM 962 CD1 TYR A 63 -11.119 -2.842 -4.937 1.00 0.00 C ATOM 963 CD2 TYR A 63 -10.703 -3.426 -2.657 1.00 0.00 C ATOM 964 CE1 TYR A 63 -11.392 -1.485 -4.539 1.00 0.00 C ATOM 965 CE2 TYR A 63 -10.976 -2.070 -2.259 1.00 0.00 C ATOM 966 CZ TYR A 63 -11.307 -1.166 -3.220 1.00 0.00 C ATOM 967 OH TYR A 63 -11.565 0.116 -2.844 1.00 0.00 O ATOM 0 H TYR A 63 -12.795 -6.681 -3.997 1.00 0.00 H new ATOM 0 HA TYR A 63 -11.635 -5.175 -6.280 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -10.464 -5.857 -3.521 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -9.498 -5.269 -4.860 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -11.179 -3.122 -5.978 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -10.437 -4.163 -1.914 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.658 -0.738 -5.272 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -10.919 -1.777 -1.221 1.00 0.00 H new ATOM 0 HH TYR A 63 -11.467 0.198 -1.872 1.00 0.00 H new ATOM 977 N LYS A 64 -11.751 -7.727 -6.827 1.00 0.00 N ATOM 978 CA LYS A 64 -11.409 -9.030 -7.369 1.00 0.00 C ATOM 979 C LYS A 64 -10.803 -8.855 -8.763 1.00 0.00 C ATOM 980 O LYS A 64 -10.211 -9.785 -9.308 1.00 0.00 O ATOM 981 CB LYS A 64 -12.625 -9.959 -7.340 1.00 0.00 C ATOM 982 CG LYS A 64 -13.712 -9.470 -8.299 1.00 0.00 C ATOM 983 CD LYS A 64 -15.012 -10.252 -8.099 1.00 0.00 C ATOM 984 CE LYS A 64 -16.219 -9.312 -8.076 1.00 0.00 C ATOM 985 NZ LYS A 64 -17.260 -9.828 -7.159 1.00 0.00 N ATOM 0 H LYS A 64 -12.576 -7.295 -7.244 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.653 -9.513 -6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.322 -10.970 -7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.025 -10.009 -6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.894 -8.408 -8.137 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.371 -9.582 -9.328 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.129 -10.981 -8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.964 -10.811 -7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.907 -8.317 -7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.629 -9.212 -9.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -18.085 -10.140 -7.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.880 -10.632 -6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -17.548 -9.075 -6.502 1.00 0.00 H new ATOM 999 N PHE A 65 -10.972 -7.655 -9.300 1.00 0.00 N ATOM 1000 CA PHE A 65 -10.450 -7.346 -10.620 1.00 0.00 C ATOM 1001 C PHE A 65 -9.871 -5.930 -10.662 1.00 0.00 C ATOM 1002 O PHE A 65 -9.587 -5.404 -11.737 1.00 0.00 O ATOM 1003 CB PHE A 65 -11.623 -7.434 -11.598 1.00 0.00 C ATOM 1004 CG PHE A 65 -12.913 -6.793 -11.081 1.00 0.00 C ATOM 1005 CD1 PHE A 65 -12.968 -5.450 -10.873 1.00 0.00 C ATOM 1006 CD2 PHE A 65 -14.003 -7.565 -10.831 1.00 0.00 C ATOM 1007 CE1 PHE A 65 -14.165 -4.855 -10.393 1.00 0.00 C ATOM 1008 CE2 PHE A 65 -15.200 -6.970 -10.352 1.00 0.00 C ATOM 1009 CZ PHE A 65 -15.256 -5.628 -10.143 1.00 0.00 C ATOM 0 H PHE A 65 -11.463 -6.886 -8.845 1.00 0.00 H new ATOM 0 HA PHE A 65 -9.653 -8.044 -10.878 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -11.340 -6.952 -12.534 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -11.816 -8.483 -11.825 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -12.102 -4.836 -11.073 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -13.959 -8.631 -10.997 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -14.209 -3.789 -10.226 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -16.066 -7.584 -10.154 1.00 0.00 H new ATOM 0 HZ PHE A 65 -16.166 -5.176 -9.779 1.00 0.00 H new ATOM 1019 N ASP A 66 -9.712 -5.354 -9.480 1.00 0.00 N ATOM 1020 CA ASP A 66 -9.172 -4.010 -9.368 1.00 0.00 C ATOM 1021 C ASP A 66 -7.937 -4.035 -8.466 1.00 0.00 C ATOM 1022 O ASP A 66 -7.614 -3.037 -7.822 1.00 0.00 O ATOM 1023 CB ASP A 66 -10.194 -3.056 -8.745 1.00 0.00 C ATOM 1024 CG ASP A 66 -11.650 -3.332 -9.123 1.00 0.00 C ATOM 1025 OD1 ASP A 66 -12.266 -4.172 -8.432 1.00 0.00 O ATOM 1026 OD2 ASP A 66 -12.115 -2.696 -10.094 1.00 0.00 O ATOM 0 H ASP A 66 -9.948 -5.794 -8.591 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.919 -3.663 -10.370 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -10.100 -3.105 -7.660 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.945 -2.037 -9.040 1.00 0.00 H new ATOM 1031 N ILE A 67 -7.279 -5.185 -8.448 1.00 0.00 N ATOM 1032 CA ILE A 67 -6.087 -5.352 -7.636 1.00 0.00 C ATOM 1033 C ILE A 67 -4.850 -5.291 -8.534 1.00 0.00 C ATOM 1034 O ILE A 67 -4.957 -5.417 -9.753 1.00 0.00 O ATOM 1035 CB ILE A 67 -6.180 -6.634 -6.805 1.00 0.00 C ATOM 1036 CG1 ILE A 67 -7.185 -7.612 -7.417 1.00 0.00 C ATOM 1037 CG2 ILE A 67 -6.504 -6.318 -5.344 1.00 0.00 C ATOM 1038 CD1 ILE A 67 -7.325 -8.866 -6.552 1.00 0.00 C ATOM 0 H ILE A 67 -7.549 -6.010 -8.983 1.00 0.00 H new ATOM 0 HA ILE A 67 -6.000 -4.538 -6.916 1.00 0.00 H new ATOM 0 HB ILE A 67 -5.206 -7.122 -6.820 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -8.155 -7.126 -7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -6.862 -7.892 -8.420 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -6.564 -7.246 -4.776 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.720 -5.687 -4.926 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -7.459 -5.795 -5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -8.045 -9.545 -7.009 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.358 -9.363 -6.472 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -7.672 -8.585 -5.558 1.00 0.00 H new ATOM 1050 N PRO A 68 -3.674 -5.091 -7.881 1.00 0.00 N ATOM 1051 CA PRO A 68 -3.635 -4.952 -6.435 1.00 0.00 C ATOM 1052 C PRO A 68 -4.148 -3.577 -6.003 1.00 0.00 C ATOM 1053 O PRO A 68 -4.042 -2.607 -6.752 1.00 0.00 O ATOM 1054 CB PRO A 68 -2.183 -5.190 -6.055 1.00 0.00 C ATOM 1055 CG PRO A 68 -1.381 -4.994 -7.332 1.00 0.00 C ATOM 1056 CD PRO A 68 -2.355 -4.993 -8.499 1.00 0.00 C ATOM 0 HA PRO A 68 -4.287 -5.662 -5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -1.862 -4.492 -5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.043 -6.195 -5.656 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -0.828 -4.055 -7.295 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.647 -5.792 -7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -2.262 -4.083 -9.092 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -2.169 -5.831 -9.171 1.00 0.00 H new ATOM 1064 N VAL A 69 -4.694 -3.537 -4.796 1.00 0.00 N ATOM 1065 CA VAL A 69 -5.224 -2.297 -4.255 1.00 0.00 C ATOM 1066 C VAL A 69 -4.289 -1.783 -3.159 1.00 0.00 C ATOM 1067 O VAL A 69 -3.640 -2.570 -2.472 1.00 0.00 O ATOM 1068 CB VAL A 69 -6.658 -2.510 -3.766 1.00 0.00 C ATOM 1069 CG1 VAL A 69 -7.244 -1.213 -3.204 1.00 0.00 C ATOM 1070 CG2 VAL A 69 -7.541 -3.071 -4.883 1.00 0.00 C ATOM 0 H VAL A 69 -4.781 -4.344 -4.178 1.00 0.00 H new ATOM 0 HA VAL A 69 -5.269 -1.531 -5.029 1.00 0.00 H new ATOM 0 HB VAL A 69 -6.631 -3.243 -2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -8.264 -1.392 -2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -6.636 -0.872 -2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -7.250 -0.449 -3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -8.555 -3.213 -4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -7.557 -2.372 -5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -7.140 -4.028 -5.218 1.00 0.00 H new ATOM 1080 N PHE A 70 -4.249 -0.465 -3.030 1.00 0.00 N ATOM 1081 CA PHE A 70 -3.404 0.164 -2.029 1.00 0.00 C ATOM 1082 C PHE A 70 -4.141 1.307 -1.329 1.00 0.00 C ATOM 1083 O PHE A 70 -4.526 2.285 -1.967 1.00 0.00 O ATOM 1084 CB PHE A 70 -2.187 0.731 -2.763 1.00 0.00 C ATOM 1085 CG PHE A 70 -1.314 -0.331 -3.433 1.00 0.00 C ATOM 1086 CD1 PHE A 70 -0.292 -0.906 -2.743 1.00 0.00 C ATOM 1087 CD2 PHE A 70 -1.559 -0.701 -4.719 1.00 0.00 C ATOM 1088 CE1 PHE A 70 0.519 -1.892 -3.365 1.00 0.00 C ATOM 1089 CE2 PHE A 70 -0.748 -1.687 -5.341 1.00 0.00 C ATOM 1090 CZ PHE A 70 0.274 -2.262 -4.651 1.00 0.00 C ATOM 0 H PHE A 70 -4.788 0.185 -3.602 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.118 -0.566 -1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -2.529 1.436 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -1.578 1.293 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -0.097 -0.613 -1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -2.370 -0.245 -5.267 1.00 0.00 H new ATOM 0 HE1 PHE A 70 1.330 -2.348 -2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -0.943 -1.980 -6.362 1.00 0.00 H new ATOM 0 HZ PHE A 70 0.891 -3.012 -5.124 1.00 0.00 H new ATOM 1100 N HIS A 71 -4.314 1.146 -0.025 1.00 0.00 N ATOM 1101 CA HIS A 71 -4.998 2.153 0.769 1.00 0.00 C ATOM 1102 C HIS A 71 -4.005 2.811 1.729 1.00 0.00 C ATOM 1103 O HIS A 71 -3.424 2.142 2.582 1.00 0.00 O ATOM 1104 CB HIS A 71 -6.206 1.549 1.488 1.00 0.00 C ATOM 1105 CG HIS A 71 -7.256 0.988 0.559 1.00 0.00 C ATOM 1106 ND1 HIS A 71 -8.440 0.433 1.013 1.00 0.00 N ATOM 1107 CD2 HIS A 71 -7.289 0.904 -0.802 1.00 0.00 C ATOM 1108 CE1 HIS A 71 -9.144 0.034 -0.036 1.00 0.00 C ATOM 1109 NE2 HIS A 71 -8.429 0.327 -1.160 1.00 0.00 N ATOM 0 H HIS A 71 -3.992 0.334 0.501 1.00 0.00 H new ATOM 0 HA HIS A 71 -5.389 2.933 0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.862 0.756 2.152 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.662 2.314 2.116 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -8.722 0.346 1.989 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -6.518 1.249 -1.475 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -10.114 -0.440 -0.006 1.00 0.00 H new ATOM 1117 N LEU A 72 -3.841 4.115 1.557 1.00 0.00 N ATOM 1118 CA LEU A 72 -2.928 4.871 2.398 1.00 0.00 C ATOM 1119 C LEU A 72 -3.733 5.700 3.400 1.00 0.00 C ATOM 1120 O LEU A 72 -4.477 6.599 3.012 1.00 0.00 O ATOM 1121 CB LEU A 72 -1.973 5.702 1.539 1.00 0.00 C ATOM 1122 CG LEU A 72 -0.482 5.528 1.834 1.00 0.00 C ATOM 1123 CD1 LEU A 72 0.330 6.692 1.263 1.00 0.00 C ATOM 1124 CD2 LEU A 72 -0.238 5.340 3.333 1.00 0.00 C ATOM 0 H LEU A 72 -4.325 4.667 0.848 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.296 4.197 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -2.147 5.453 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.227 6.755 1.663 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.139 4.621 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.386 6.543 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.191 6.737 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.008 7.626 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.830 5.219 3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.601 6.214 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.768 4.453 3.680 1.00 0.00 H new ATOM 1136 N ASN A 73 -3.558 5.367 4.671 1.00 0.00 N ATOM 1137 CA ASN A 73 -4.259 6.070 5.732 1.00 0.00 C ATOM 1138 C ASN A 73 -5.744 5.708 5.683 1.00 0.00 C ATOM 1139 O ASN A 73 -6.595 6.510 6.065 1.00 0.00 O ATOM 1140 CB ASN A 73 -4.135 7.586 5.564 1.00 0.00 C ATOM 1141 CG ASN A 73 -3.368 8.206 6.733 1.00 0.00 C ATOM 1142 OD1 ASN A 73 -3.927 8.566 7.756 1.00 0.00 O ATOM 1143 ND2 ASN A 73 -2.058 8.312 6.525 1.00 0.00 N ATOM 0 H ASN A 73 -2.941 4.620 4.990 1.00 0.00 H new ATOM 0 HA ASN A 73 -3.815 5.775 6.683 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -3.623 7.811 4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -5.128 8.031 5.499 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -1.458 8.714 7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -1.654 7.991 5.645 1.00 0.00 H new ATOM 1150 N GLY A 74 -6.011 4.500 5.208 1.00 0.00 N ATOM 1151 CA GLY A 74 -7.379 4.023 5.103 1.00 0.00 C ATOM 1152 C GLY A 74 -8.130 4.748 3.985 1.00 0.00 C ATOM 1153 O GLY A 74 -9.315 5.047 4.119 1.00 0.00 O ATOM 0 H GLY A 74 -5.303 3.838 4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.380 2.950 4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.895 4.176 6.051 1.00 0.00 H new ATOM 1157 N GLN A 75 -7.408 5.011 2.905 1.00 0.00 N ATOM 1158 CA GLN A 75 -7.990 5.696 1.764 1.00 0.00 C ATOM 1159 C GLN A 75 -7.319 5.234 0.468 1.00 0.00 C ATOM 1160 O GLN A 75 -6.125 5.453 0.271 1.00 0.00 O ATOM 1161 CB GLN A 75 -7.886 7.214 1.924 1.00 0.00 C ATOM 1162 CG GLN A 75 -9.087 7.768 2.692 1.00 0.00 C ATOM 1163 CD GLN A 75 -9.613 9.048 2.040 1.00 0.00 C ATOM 1164 OE1 GLN A 75 -9.254 10.155 2.407 1.00 0.00 O ATOM 1165 NE2 GLN A 75 -10.479 8.837 1.053 1.00 0.00 N ATOM 0 H GLN A 75 -6.425 4.762 2.797 1.00 0.00 H new ATOM 0 HA GLN A 75 -9.048 5.441 1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.966 7.465 2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.830 7.684 0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -9.879 7.020 2.724 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.800 7.973 3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.737 7.884 0.796 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.885 9.628 0.553 1.00 0.00 H new ATOM 1174 N PHE A 76 -8.117 4.602 -0.380 1.00 0.00 N ATOM 1175 CA PHE A 76 -7.615 4.107 -1.651 1.00 0.00 C ATOM 1176 C PHE A 76 -6.578 5.064 -2.242 1.00 0.00 C ATOM 1177 O PHE A 76 -6.930 6.117 -2.771 1.00 0.00 O ATOM 1178 CB PHE A 76 -8.811 4.021 -2.601 1.00 0.00 C ATOM 1179 CG PHE A 76 -8.461 4.282 -4.068 1.00 0.00 C ATOM 1180 CD1 PHE A 76 -7.567 3.482 -4.706 1.00 0.00 C ATOM 1181 CD2 PHE A 76 -9.045 5.315 -4.732 1.00 0.00 C ATOM 1182 CE1 PHE A 76 -7.242 3.724 -6.067 1.00 0.00 C ATOM 1183 CE2 PHE A 76 -8.721 5.558 -6.093 1.00 0.00 C ATOM 1184 CZ PHE A 76 -7.826 4.757 -6.732 1.00 0.00 C ATOM 0 H PHE A 76 -9.107 4.421 -0.212 1.00 0.00 H new ATOM 0 HA PHE A 76 -7.136 3.138 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -9.259 3.031 -2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -9.566 4.741 -2.285 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -7.103 2.662 -4.178 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -9.755 5.951 -4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -6.531 3.088 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -9.185 6.378 -6.621 1.00 0.00 H new ATOM 0 HZ PHE A 76 -7.579 4.941 -7.767 1.00 0.00 H new ATOM 1194 N LEU A 77 -5.320 4.664 -2.131 1.00 0.00 N ATOM 1195 CA LEU A 77 -4.229 5.473 -2.647 1.00 0.00 C ATOM 1196 C LEU A 77 -4.072 5.212 -4.146 1.00 0.00 C ATOM 1197 O LEU A 77 -3.866 6.143 -4.924 1.00 0.00 O ATOM 1198 CB LEU A 77 -2.951 5.226 -1.842 1.00 0.00 C ATOM 1199 CG LEU A 77 -1.719 4.813 -2.651 1.00 0.00 C ATOM 1200 CD1 LEU A 77 -1.084 6.024 -3.338 1.00 0.00 C ATOM 1201 CD2 LEU A 77 -0.716 4.060 -1.775 1.00 0.00 C ATOM 0 H LEU A 77 -5.032 3.790 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 77 -4.452 6.533 -2.529 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -2.711 6.135 -1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.154 4.450 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.039 4.128 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -0.211 5.704 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -1.808 6.481 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -0.780 6.751 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.150 3.778 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.396 4.702 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.186 3.163 -1.372 1.00 0.00 H new ATOM 1213 N MET A 78 -4.174 3.942 -4.508 1.00 0.00 N ATOM 1214 CA MET A 78 -4.045 3.547 -5.900 1.00 0.00 C ATOM 1215 C MET A 78 -4.257 2.041 -6.065 1.00 0.00 C ATOM 1216 O MET A 78 -3.965 1.266 -5.155 1.00 0.00 O ATOM 1217 CB MET A 78 -2.654 3.926 -6.412 1.00 0.00 C ATOM 1218 CG MET A 78 -1.593 2.961 -5.880 1.00 0.00 C ATOM 1219 SD MET A 78 0.030 3.683 -6.053 1.00 0.00 S ATOM 1220 CE MET A 78 0.950 2.654 -4.921 1.00 0.00 C ATOM 0 H MET A 78 -4.345 3.172 -3.861 1.00 0.00 H new ATOM 0 HA MET A 78 -4.809 4.068 -6.478 1.00 0.00 H new ATOM 0 HB2 MET A 78 -2.648 3.914 -7.502 1.00 0.00 H new ATOM 0 HB3 MET A 78 -2.413 4.943 -6.103 1.00 0.00 H new ATOM 0 HG2 MET A 78 -1.789 2.734 -4.832 1.00 0.00 H new ATOM 0 HG3 MET A 78 -1.641 2.018 -6.425 1.00 0.00 H new ATOM 0 HE1 MET A 78 2.013 2.716 -5.155 1.00 0.00 H new ATOM 0 HE2 MET A 78 0.783 2.997 -3.900 1.00 0.00 H new ATOM 0 HE3 MET A 78 0.617 1.620 -5.016 1.00 0.00 H new ATOM 1230 N MET A 79 -4.765 1.671 -7.231 1.00 0.00 N ATOM 1231 CA MET A 79 -5.020 0.271 -7.527 1.00 0.00 C ATOM 1232 C MET A 79 -4.754 -0.035 -9.002 1.00 0.00 C ATOM 1233 O MET A 79 -4.728 0.872 -9.833 1.00 0.00 O ATOM 1234 CB MET A 79 -6.473 -0.066 -7.189 1.00 0.00 C ATOM 1235 CG MET A 79 -7.439 0.761 -8.040 1.00 0.00 C ATOM 1236 SD MET A 79 -9.120 0.250 -7.726 1.00 0.00 S ATOM 1237 CE MET A 79 -9.833 1.812 -7.237 1.00 0.00 C ATOM 0 H MET A 79 -5.007 2.317 -7.983 1.00 0.00 H new ATOM 0 HA MET A 79 -4.347 -0.337 -6.923 1.00 0.00 H new ATOM 0 HB2 MET A 79 -6.652 -1.128 -7.357 1.00 0.00 H new ATOM 0 HB3 MET A 79 -6.658 0.125 -6.132 1.00 0.00 H new ATOM 0 HG2 MET A 79 -7.323 1.820 -7.811 1.00 0.00 H new ATOM 0 HG3 MET A 79 -7.204 0.636 -9.097 1.00 0.00 H new ATOM 0 HE1 MET A 79 -10.915 1.773 -7.363 1.00 0.00 H new ATOM 0 HE2 MET A 79 -9.596 2.008 -6.191 1.00 0.00 H new ATOM 0 HE3 MET A 79 -9.423 2.609 -7.858 1.00 0.00 H new ATOM 1247 N HIS A 80 -4.563 -1.316 -9.283 1.00 0.00 N ATOM 1248 CA HIS A 80 -4.300 -1.753 -10.643 1.00 0.00 C ATOM 1249 C HIS A 80 -2.796 -1.694 -10.920 1.00 0.00 C ATOM 1250 O HIS A 80 -2.365 -1.846 -12.061 1.00 0.00 O ATOM 1251 CB HIS A 80 -5.119 -0.936 -11.644 1.00 0.00 C ATOM 1252 CG HIS A 80 -6.548 -0.697 -11.219 1.00 0.00 C ATOM 1253 ND1 HIS A 80 -7.311 0.350 -11.705 1.00 0.00 N ATOM 1254 CD2 HIS A 80 -7.345 -1.382 -10.349 1.00 0.00 C ATOM 1255 CE1 HIS A 80 -8.510 0.290 -11.146 1.00 0.00 C ATOM 1256 NE2 HIS A 80 -8.530 -0.784 -10.305 1.00 0.00 N ATOM 0 H HIS A 80 -4.585 -2.065 -8.591 1.00 0.00 H new ATOM 0 HA HIS A 80 -4.616 -2.789 -10.763 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -4.631 0.026 -11.798 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -5.118 -1.451 -12.605 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -7.002 1.050 -12.380 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -7.060 -2.262 -9.791 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -9.328 0.972 -11.325 1.00 0.00 H new ATOM 1264 N ARG A 81 -2.040 -1.472 -9.855 1.00 0.00 N ATOM 1265 CA ARG A 81 -0.593 -1.391 -9.968 1.00 0.00 C ATOM 1266 C ARG A 81 -0.010 -0.627 -8.779 1.00 0.00 C ATOM 1267 O ARG A 81 -0.715 -0.343 -7.812 1.00 0.00 O ATOM 1268 CB ARG A 81 -0.181 -0.694 -11.266 1.00 0.00 C ATOM 1269 CG ARG A 81 0.321 -1.706 -12.297 1.00 0.00 C ATOM 1270 CD ARG A 81 1.851 -1.739 -12.334 1.00 0.00 C ATOM 1271 NE ARG A 81 2.316 -2.182 -13.667 1.00 0.00 N ATOM 1272 CZ ARG A 81 2.342 -3.461 -14.067 1.00 0.00 C ATOM 1273 NH1 ARG A 81 1.929 -4.430 -13.239 1.00 0.00 N ATOM 1274 NH2 ARG A 81 2.780 -3.770 -15.295 1.00 0.00 N ATOM 0 H ARG A 81 -2.402 -1.346 -8.910 1.00 0.00 H new ATOM 0 HA ARG A 81 -0.203 -2.409 -9.976 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -1.030 -0.145 -11.674 1.00 0.00 H new ATOM 0 HB3 ARG A 81 0.601 0.037 -11.058 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -0.062 -2.697 -12.055 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -0.065 -1.447 -13.283 1.00 0.00 H new ATOM 0 HD2 ARG A 81 2.250 -0.749 -12.111 1.00 0.00 H new ATOM 0 HD3 ARG A 81 2.227 -2.415 -11.566 1.00 0.00 H new ATOM 0 HE ARG A 81 2.637 -1.469 -14.323 1.00 0.00 H new ATOM 0 HH11 ARG A 81 1.595 -4.194 -12.305 1.00 0.00 H new ATOM 0 HH12 ARG A 81 1.949 -5.403 -13.543 1.00 0.00 H new ATOM 0 HH21 ARG A 81 3.094 -3.032 -15.925 1.00 0.00 H new ATOM 0 HH22 ARG A 81 2.800 -4.743 -15.599 1.00 0.00 H new ATOM 1288 N VAL A 82 1.274 -0.315 -8.888 1.00 0.00 N ATOM 1289 CA VAL A 82 1.960 0.411 -7.834 1.00 0.00 C ATOM 1290 C VAL A 82 2.679 1.619 -8.437 1.00 0.00 C ATOM 1291 O VAL A 82 3.850 1.531 -8.802 1.00 0.00 O ATOM 1292 CB VAL A 82 2.902 -0.529 -7.078 1.00 0.00 C ATOM 1293 CG1 VAL A 82 3.399 0.117 -5.784 1.00 0.00 C ATOM 1294 CG2 VAL A 82 2.225 -1.872 -6.796 1.00 0.00 C ATOM 0 H VAL A 82 1.857 -0.552 -9.691 1.00 0.00 H new ATOM 0 HA VAL A 82 1.245 0.789 -7.104 1.00 0.00 H new ATOM 0 HB VAL A 82 3.768 -0.717 -7.712 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.066 -0.572 -5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.937 1.035 -6.019 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.548 0.349 -5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.915 -2.522 -6.258 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.333 -1.710 -6.191 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.944 -2.343 -7.738 1.00 0.00 H new ATOM 1304 N ASN A 83 1.948 2.721 -8.523 1.00 0.00 N ATOM 1305 CA ASN A 83 2.501 3.945 -9.076 1.00 0.00 C ATOM 1306 C ASN A 83 3.298 4.674 -7.992 1.00 0.00 C ATOM 1307 O ASN A 83 2.814 5.642 -7.406 1.00 0.00 O ATOM 1308 CB ASN A 83 1.392 4.882 -9.558 1.00 0.00 C ATOM 1309 CG ASN A 83 1.039 4.607 -11.021 1.00 0.00 C ATOM 1310 OD1 ASN A 83 1.779 3.974 -11.756 1.00 0.00 O ATOM 1311 ND2 ASN A 83 -0.130 5.116 -11.400 1.00 0.00 N ATOM 0 H ASN A 83 0.977 2.791 -8.219 1.00 0.00 H new ATOM 0 HA ASN A 83 3.138 3.677 -9.919 1.00 0.00 H new ATOM 0 HB2 ASN A 83 0.506 4.753 -8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 83 1.712 5.918 -9.446 1.00 0.00 H new ATOM 0 HD21 ASN A 83 -0.456 4.986 -12.358 1.00 0.00 H new ATOM 0 HD22 ASN A 83 -0.700 5.636 -10.733 1.00 0.00 H new ATOM 1318 N THR A 84 4.506 4.182 -7.759 1.00 0.00 N ATOM 1319 CA THR A 84 5.374 4.775 -6.756 1.00 0.00 C ATOM 1320 C THR A 84 5.209 6.296 -6.739 1.00 0.00 C ATOM 1321 O THR A 84 4.997 6.889 -5.682 1.00 0.00 O ATOM 1322 CB THR A 84 6.807 4.323 -7.045 1.00 0.00 C ATOM 1323 OG1 THR A 84 7.070 4.817 -8.355 1.00 0.00 O ATOM 1324 CG2 THR A 84 6.924 2.804 -7.190 1.00 0.00 C ATOM 0 H THR A 84 4.904 3.380 -8.247 1.00 0.00 H new ATOM 0 HA THR A 84 5.107 4.440 -5.754 1.00 0.00 H new ATOM 0 HB THR A 84 7.463 4.663 -6.244 1.00 0.00 H new ATOM 0 HG1 THR A 84 7.980 4.570 -8.621 1.00 0.00 H new ATOM 0 HG21 THR A 84 7.961 2.537 -7.394 1.00 0.00 H new ATOM 0 HG22 THR A 84 6.601 2.324 -6.266 1.00 0.00 H new ATOM 0 HG23 THR A 84 6.294 2.467 -8.013 1.00 0.00 H new ATOM 1332 N SER A 85 5.311 6.883 -7.922 1.00 0.00 N ATOM 1333 CA SER A 85 5.176 8.324 -8.056 1.00 0.00 C ATOM 1334 C SER A 85 4.050 8.830 -7.151 1.00 0.00 C ATOM 1335 O SER A 85 4.236 9.784 -6.397 1.00 0.00 O ATOM 1336 CB SER A 85 4.907 8.719 -9.509 1.00 0.00 C ATOM 1337 OG SER A 85 6.102 8.748 -10.284 1.00 0.00 O ATOM 0 H SER A 85 5.485 6.388 -8.796 1.00 0.00 H new ATOM 0 HA SER A 85 6.115 8.786 -7.750 1.00 0.00 H new ATOM 0 HB2 SER A 85 4.204 8.013 -9.952 1.00 0.00 H new ATOM 0 HB3 SER A 85 4.433 9.700 -9.536 1.00 0.00 H new ATOM 0 HG SER A 85 5.888 9.003 -11.206 1.00 0.00 H new ATOM 1343 N LYS A 86 2.907 8.168 -7.256 1.00 0.00 N ATOM 1344 CA LYS A 86 1.752 8.539 -6.457 1.00 0.00 C ATOM 1345 C LYS A 86 2.052 8.275 -4.980 1.00 0.00 C ATOM 1346 O LYS A 86 1.983 9.186 -4.156 1.00 0.00 O ATOM 1347 CB LYS A 86 0.497 7.827 -6.966 1.00 0.00 C ATOM 1348 CG LYS A 86 -0.690 8.790 -7.037 1.00 0.00 C ATOM 1349 CD LYS A 86 -1.492 8.577 -8.322 1.00 0.00 C ATOM 1350 CE LYS A 86 -2.483 7.422 -8.165 1.00 0.00 C ATOM 1351 NZ LYS A 86 -3.850 7.858 -8.529 1.00 0.00 N ATOM 0 H LYS A 86 2.756 7.377 -7.882 1.00 0.00 H new ATOM 0 HA LYS A 86 1.548 9.605 -6.556 1.00 0.00 H new ATOM 0 HB2 LYS A 86 0.688 7.407 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 86 0.255 6.994 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -1.336 8.641 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -0.332 9.819 -6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -2.030 9.491 -8.575 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -0.813 8.368 -9.148 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -2.181 6.587 -8.798 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -2.472 7.063 -7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -4.510 7.062 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -4.142 8.640 -7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -3.860 8.179 -9.518 1.00 0.00 H new ATOM 1365 N LEU A 87 2.380 7.024 -4.690 1.00 0.00 N ATOM 1366 CA LEU A 87 2.691 6.629 -3.327 1.00 0.00 C ATOM 1367 C LEU A 87 3.658 7.645 -2.715 1.00 0.00 C ATOM 1368 O LEU A 87 3.313 8.335 -1.756 1.00 0.00 O ATOM 1369 CB LEU A 87 3.208 5.189 -3.292 1.00 0.00 C ATOM 1370 CG LEU A 87 4.014 4.797 -2.052 1.00 0.00 C ATOM 1371 CD1 LEU A 87 3.137 4.817 -0.799 1.00 0.00 C ATOM 1372 CD2 LEU A 87 4.699 3.443 -2.250 1.00 0.00 C ATOM 0 H LEU A 87 2.437 6.271 -5.376 1.00 0.00 H new ATOM 0 HA LEU A 87 1.791 6.635 -2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 87 2.355 4.515 -3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 87 3.830 5.025 -4.172 1.00 0.00 H new ATOM 0 HG LEU A 87 4.800 5.538 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 87 3.734 4.535 0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 87 2.735 5.820 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 87 2.315 4.111 -0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 87 5.265 3.187 -1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 87 3.945 2.677 -2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 87 5.375 3.499 -3.103 1.00 0.00 H new ATOM 1384 N GLU A 88 4.848 7.704 -3.293 1.00 0.00 N ATOM 1385 CA GLU A 88 5.867 8.624 -2.815 1.00 0.00 C ATOM 1386 C GLU A 88 5.252 9.995 -2.531 1.00 0.00 C ATOM 1387 O GLU A 88 5.384 10.522 -1.427 1.00 0.00 O ATOM 1388 CB GLU A 88 7.017 8.736 -3.818 1.00 0.00 C ATOM 1389 CG GLU A 88 7.453 7.354 -4.309 1.00 0.00 C ATOM 1390 CD GLU A 88 8.970 7.187 -4.201 1.00 0.00 C ATOM 1391 OE1 GLU A 88 9.475 7.312 -3.064 1.00 0.00 O ATOM 1392 OE2 GLU A 88 9.591 6.938 -5.257 1.00 0.00 O ATOM 0 H GLU A 88 5.130 7.130 -4.088 1.00 0.00 H new ATOM 0 HA GLU A 88 6.277 8.231 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 88 6.706 9.346 -4.666 1.00 0.00 H new ATOM 0 HB3 GLU A 88 7.862 9.244 -3.353 1.00 0.00 H new ATOM 0 HG2 GLU A 88 6.956 6.582 -3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 88 7.141 7.217 -5.344 1.00 0.00 H new ATOM 1399 N LYS A 89 4.594 10.535 -3.546 1.00 0.00 N ATOM 1400 CA LYS A 89 3.958 11.836 -3.418 1.00 0.00 C ATOM 1401 C LYS A 89 3.131 11.871 -2.131 1.00 0.00 C ATOM 1402 O LYS A 89 3.212 12.828 -1.363 1.00 0.00 O ATOM 1403 CB LYS A 89 3.152 12.164 -4.676 1.00 0.00 C ATOM 1404 CG LYS A 89 3.023 13.677 -4.866 1.00 0.00 C ATOM 1405 CD LYS A 89 1.902 14.245 -3.994 1.00 0.00 C ATOM 1406 CE LYS A 89 0.701 14.662 -4.846 1.00 0.00 C ATOM 1407 NZ LYS A 89 -0.184 15.572 -4.085 1.00 0.00 N ATOM 0 H LYS A 89 4.487 10.096 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 89 4.710 12.621 -3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 89 3.637 11.725 -5.548 1.00 0.00 H new ATOM 0 HB3 LYS A 89 2.160 11.717 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 89 3.966 14.161 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 89 2.822 13.900 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 89 1.592 13.499 -3.263 1.00 0.00 H new ATOM 0 HD3 LYS A 89 2.272 15.105 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 89 1.046 15.156 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 89 0.143 13.778 -5.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -0.994 15.845 -4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -0.528 15.088 -3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 0.347 16.423 -3.811 1.00 0.00 H new ATOM 1421 N GLN A 90 2.355 10.815 -1.936 1.00 0.00 N ATOM 1422 CA GLN A 90 1.514 10.713 -0.755 1.00 0.00 C ATOM 1423 C GLN A 90 2.376 10.676 0.509 1.00 0.00 C ATOM 1424 O GLN A 90 2.223 11.517 1.393 1.00 0.00 O ATOM 1425 CB GLN A 90 0.604 9.485 -0.834 1.00 0.00 C ATOM 1426 CG GLN A 90 -0.450 9.654 -1.930 1.00 0.00 C ATOM 1427 CD GLN A 90 -1.331 10.876 -1.660 1.00 0.00 C ATOM 1428 OE1 GLN A 90 -2.302 10.823 -0.923 1.00 0.00 O ATOM 1429 NE2 GLN A 90 -0.938 11.977 -2.294 1.00 0.00 N ATOM 0 H GLN A 90 2.291 10.023 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 90 0.876 11.595 -0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 90 1.203 8.596 -1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.113 9.329 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.040 9.761 -2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.070 8.759 -1.984 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -0.115 11.952 -2.897 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.459 12.846 -2.178 1.00 0.00 H new ATOM 1438 N LEU A 91 3.262 9.692 0.554 1.00 0.00 N ATOM 1439 CA LEU A 91 4.148 9.535 1.694 1.00 0.00 C ATOM 1440 C LEU A 91 4.604 10.914 2.175 1.00 0.00 C ATOM 1441 O LEU A 91 4.366 11.284 3.324 1.00 0.00 O ATOM 1442 CB LEU A 91 5.302 8.591 1.350 1.00 0.00 C ATOM 1443 CG LEU A 91 4.974 7.097 1.364 1.00 0.00 C ATOM 1444 CD1 LEU A 91 5.974 6.308 0.516 1.00 0.00 C ATOM 1445 CD2 LEU A 91 4.895 6.567 2.797 1.00 0.00 C ATOM 0 H LEU A 91 3.385 8.996 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 91 3.620 9.066 2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 91 5.675 8.851 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 91 6.114 8.771 2.054 1.00 0.00 H new ATOM 0 HG LEU A 91 3.991 6.959 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 91 5.718 5.249 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 91 5.938 6.664 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 91 6.979 6.449 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 91 4.661 5.503 2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 91 5.853 6.719 3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 91 4.115 7.101 3.340 1.00 0.00 H new