USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 454 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 125 TYR OH : rot -117:sc= 1.42 USER MOD Set 1.2: A 128 TYR OH : rot 180:sc= 0.268 USER MOD Set 2.1: A 107 SER OG : rot 180:sc=-0.00722 USER MOD Set 2.2: A 111 LYS NZ :NH3+ 164:sc= 1.29 (180deg=-0.347) USER MOD Single : A 72 LYS NZ :NH3+ -171:sc= 2.35 (180deg=1.89) USER MOD Single : A 76 LYS NZ :NH3+ 177:sc= 0.785 (180deg=0.78) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 169:sc=-0.00679 (180deg=-0.141) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -160:sc= 0.22 (180deg=-1.63!) USER MOD Single : A 93 TYR OH : rot 180:sc= -0.0475 USER MOD Single : A 94 GLN :FLIP amide:sc= -0.611 F(o=-1.9!,f=-0.61) USER MOD Single : A 95 LYS NZ :NH3+ -177:sc= -0.974 (180deg=-1.09) USER MOD Single : A 99 LYS NZ :NH3+ -179:sc= 0.851 (180deg=0.8) USER MOD Single : A 101 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot 180:sc= 0.00877 USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 118 TYR OH : rot 180:sc= 0 USER MOD Single : A 122 TYR OH : rot 180:sc= 0 USER MOD Single : A 123 ASN : amide:sc= 0.134! X(o=0.13!,f=-0.022) USER MOD Single : A 126 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 127 THR OG1 : rot 95:sc= 1.23 USER MOD Single : A 131 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 71 7.563 -8.251 0.188 1.00 0.00 N ATOM 152 CA GLU A 71 6.831 -7.016 0.067 1.00 0.00 C ATOM 153 C GLU A 71 5.431 -7.119 0.612 1.00 0.00 C ATOM 154 O GLU A 71 4.830 -6.117 0.991 1.00 0.00 O ATOM 155 CB GLU A 71 6.865 -6.441 -1.373 1.00 0.00 C ATOM 156 CG GLU A 71 7.302 -7.423 -2.482 1.00 0.00 C ATOM 157 CD GLU A 71 6.433 -8.667 -2.620 1.00 0.00 C ATOM 158 OE1 GLU A 71 6.701 -9.665 -1.893 1.00 0.00 O ATOM 159 OE2 GLU A 71 5.489 -8.669 -3.431 1.00 0.00 O ATOM 0 HA GLU A 71 7.352 -6.293 0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 71 5.871 -6.067 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.540 -5.585 -1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.306 -6.893 -3.435 1.00 0.00 H new ATOM 0 HG3 GLU A 71 8.328 -7.735 -2.287 1.00 0.00 H new ATOM 166 N LYS A 72 4.939 -8.326 0.700 1.00 0.00 N ATOM 167 CA LYS A 72 3.614 -8.575 1.256 1.00 0.00 C ATOM 168 C LYS A 72 3.660 -8.191 2.706 1.00 0.00 C ATOM 169 O LYS A 72 2.831 -7.452 3.213 1.00 0.00 O ATOM 170 CB LYS A 72 3.274 -10.067 1.203 1.00 0.00 C ATOM 171 CG LYS A 72 3.780 -10.781 -0.019 1.00 0.00 C ATOM 172 CD LYS A 72 3.232 -10.184 -1.291 1.00 0.00 C ATOM 173 CE LYS A 72 3.619 -10.989 -2.517 1.00 0.00 C ATOM 174 NZ LYS A 72 3.350 -10.228 -3.748 1.00 0.00 N ATOM 0 H LYS A 72 5.432 -9.165 0.394 1.00 0.00 H new ATOM 0 HA LYS A 72 2.874 -8.010 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.686 -10.552 2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.191 -10.181 1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.869 -10.738 -0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 72 3.503 -11.834 0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 72 2.146 -10.127 -1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.599 -9.163 -1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.677 -11.249 -2.468 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.061 -11.925 -2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 3.477 -10.847 -4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 2.373 -9.871 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.010 -9.427 -3.812 1.00 0.00 H new ATOM 188 N ALA A 73 4.700 -8.649 3.334 1.00 0.00 N ATOM 189 CA ALA A 73 4.909 -8.471 4.734 1.00 0.00 C ATOM 190 C ALA A 73 5.318 -7.041 5.055 1.00 0.00 C ATOM 191 O ALA A 73 5.205 -6.602 6.183 1.00 0.00 O ATOM 192 CB ALA A 73 5.945 -9.463 5.208 1.00 0.00 C ATOM 0 H ALA A 73 5.445 -9.170 2.872 1.00 0.00 H new ATOM 0 HA ALA A 73 3.974 -8.654 5.263 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.110 -9.333 6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 73 5.593 -10.477 5.016 1.00 0.00 H new ATOM 0 HB3 ALA A 73 6.880 -9.296 4.673 1.00 0.00 H new ATOM 198 N ALA A 74 5.804 -6.335 4.067 1.00 0.00 N ATOM 199 CA ALA A 74 6.197 -4.952 4.229 1.00 0.00 C ATOM 200 C ALA A 74 5.000 -4.016 4.061 1.00 0.00 C ATOM 201 O ALA A 74 4.654 -3.257 4.978 1.00 0.00 O ATOM 202 CB ALA A 74 7.307 -4.600 3.240 1.00 0.00 C ATOM 0 H ALA A 74 5.940 -6.700 3.124 1.00 0.00 H new ATOM 0 HA ALA A 74 6.579 -4.820 5.241 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.594 -3.557 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 74 8.171 -5.240 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.949 -4.752 2.222 1.00 0.00 H new ATOM 208 N VAL A 75 4.340 -4.112 2.919 1.00 0.00 N ATOM 209 CA VAL A 75 3.249 -3.208 2.569 1.00 0.00 C ATOM 210 C VAL A 75 2.037 -3.377 3.489 1.00 0.00 C ATOM 211 O VAL A 75 1.405 -2.395 3.873 1.00 0.00 O ATOM 212 CB VAL A 75 2.824 -3.363 1.080 1.00 0.00 C ATOM 213 CG1 VAL A 75 1.703 -2.401 0.723 1.00 0.00 C ATOM 214 CG2 VAL A 75 4.010 -3.131 0.163 1.00 0.00 C ATOM 0 H VAL A 75 4.542 -4.815 2.208 1.00 0.00 H new ATOM 0 HA VAL A 75 3.635 -2.199 2.710 1.00 0.00 H new ATOM 0 HB VAL A 75 2.459 -4.381 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 75 1.429 -2.534 -0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 75 0.837 -2.602 1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 75 2.038 -1.376 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 75 3.695 -3.243 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 75 4.398 -2.124 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.790 -3.859 0.386 1.00 0.00 H new ATOM 224 N LYS A 76 1.753 -4.605 3.902 1.00 0.00 N ATOM 225 CA LYS A 76 0.586 -4.866 4.746 1.00 0.00 C ATOM 226 C LYS A 76 0.720 -4.267 6.148 1.00 0.00 C ATOM 227 O LYS A 76 -0.273 -4.093 6.857 1.00 0.00 O ATOM 228 CB LYS A 76 0.239 -6.339 4.762 1.00 0.00 C ATOM 229 CG LYS A 76 -0.116 -6.786 3.365 1.00 0.00 C ATOM 230 CD LYS A 76 -0.357 -8.262 3.225 1.00 0.00 C ATOM 231 CE LYS A 76 -1.699 -8.712 3.781 1.00 0.00 C ATOM 232 NZ LYS A 76 -2.223 -9.882 3.009 1.00 0.00 N ATOM 0 H LYS A 76 2.306 -5.431 3.672 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.259 -4.346 4.295 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.082 -6.918 5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.598 -6.519 5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -1.010 -6.253 3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 76 0.689 -6.496 2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -0.300 -8.533 2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 76 0.439 -8.802 3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -1.592 -8.981 4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -2.413 -7.889 3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -3.115 -10.207 3.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -2.393 -9.599 2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.526 -10.654 3.033 1.00 0.00 H new ATOM 246 N LYS A 77 1.950 -3.938 6.526 1.00 0.00 N ATOM 247 CA LYS A 77 2.223 -3.252 7.785 1.00 0.00 C ATOM 248 C LYS A 77 1.837 -1.792 7.658 1.00 0.00 C ATOM 249 O LYS A 77 1.263 -1.201 8.575 1.00 0.00 O ATOM 250 CB LYS A 77 3.707 -3.365 8.150 1.00 0.00 C ATOM 251 CG LYS A 77 4.129 -4.747 8.555 1.00 0.00 C ATOM 252 CD LYS A 77 5.637 -4.834 8.736 1.00 0.00 C ATOM 253 CE LYS A 77 6.067 -6.251 9.081 1.00 0.00 C ATOM 254 NZ LYS A 77 7.541 -6.412 9.014 1.00 0.00 N ATOM 0 H LYS A 77 2.783 -4.138 5.972 1.00 0.00 H new ATOM 0 HA LYS A 77 1.636 -3.720 8.575 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.306 -3.048 7.297 1.00 0.00 H new ATOM 0 HB3 LYS A 77 3.924 -2.675 8.966 1.00 0.00 H new ATOM 0 HG2 LYS A 77 3.632 -5.023 9.485 1.00 0.00 H new ATOM 0 HG3 LYS A 77 3.810 -5.463 7.798 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.135 -4.512 7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 77 5.951 -4.153 9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 77 5.719 -6.503 10.083 1.00 0.00 H new ATOM 0 HE3 LYS A 77 5.593 -6.952 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.795 -7.391 9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.870 -6.197 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.992 -5.761 9.688 1.00 0.00 H new ATOM 268 N MET A 78 2.120 -1.235 6.498 1.00 0.00 N ATOM 269 CA MET A 78 1.825 0.160 6.219 1.00 0.00 C ATOM 270 C MET A 78 0.328 0.318 5.992 1.00 0.00 C ATOM 271 O MET A 78 -0.287 1.296 6.409 1.00 0.00 O ATOM 272 CB MET A 78 2.587 0.640 4.982 1.00 0.00 C ATOM 273 CG MET A 78 4.096 0.550 5.081 1.00 0.00 C ATOM 274 SD MET A 78 4.909 1.102 3.568 1.00 0.00 S ATOM 275 CE MET A 78 6.625 0.788 3.977 1.00 0.00 C ATOM 0 H MET A 78 2.559 -1.732 5.723 1.00 0.00 H new ATOM 0 HA MET A 78 2.139 0.764 7.071 1.00 0.00 H new ATOM 0 HB2 MET A 78 2.259 0.055 4.123 1.00 0.00 H new ATOM 0 HB3 MET A 78 2.313 1.676 4.785 1.00 0.00 H new ATOM 0 HG2 MET A 78 4.441 1.156 5.919 1.00 0.00 H new ATOM 0 HG3 MET A 78 4.384 -0.480 5.292 1.00 0.00 H new ATOM 0 HE1 MET A 78 7.258 1.078 3.138 1.00 0.00 H new ATOM 0 HE2 MET A 78 6.901 1.368 4.858 1.00 0.00 H new ATOM 0 HE3 MET A 78 6.761 -0.273 4.184 1.00 0.00 H new ATOM 285 N ALA A 79 -0.240 -0.683 5.340 1.00 0.00 N ATOM 286 CA ALA A 79 -1.667 -0.773 5.064 1.00 0.00 C ATOM 287 C ALA A 79 -2.458 -0.740 6.375 1.00 0.00 C ATOM 288 O ALA A 79 -3.494 -0.088 6.494 1.00 0.00 O ATOM 289 CB ALA A 79 -1.923 -2.076 4.324 1.00 0.00 C ATOM 0 H ALA A 79 0.290 -1.476 4.978 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.989 0.071 4.454 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.987 -2.167 4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -1.359 -2.082 3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -1.607 -2.915 4.944 1.00 0.00 H new ATOM 295 N LYS A 80 -1.919 -1.435 7.342 1.00 0.00 N ATOM 296 CA LYS A 80 -2.450 -1.534 8.698 1.00 0.00 C ATOM 297 C LYS A 80 -2.508 -0.168 9.369 1.00 0.00 C ATOM 298 O LYS A 80 -3.432 0.114 10.135 1.00 0.00 O ATOM 299 CB LYS A 80 -1.587 -2.569 9.499 1.00 0.00 C ATOM 300 CG LYS A 80 -1.846 -2.738 11.018 1.00 0.00 C ATOM 301 CD LYS A 80 -1.239 -1.600 11.852 1.00 0.00 C ATOM 302 CE LYS A 80 -1.411 -1.822 13.347 1.00 0.00 C ATOM 303 NZ LYS A 80 -0.642 -3.004 13.827 1.00 0.00 N ATOM 0 H LYS A 80 -1.063 -1.974 7.212 1.00 0.00 H new ATOM 0 HA LYS A 80 -3.479 -1.892 8.672 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -1.721 -3.544 9.030 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -0.540 -2.295 9.371 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -2.920 -2.781 11.197 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -1.429 -3.689 11.350 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -0.178 -1.510 11.621 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -1.708 -0.657 11.571 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -1.083 -0.933 13.886 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -2.468 -1.961 13.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -0.633 -3.013 14.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -1.090 -3.875 13.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.334 -2.950 13.473 1.00 0.00 H new ATOM 317 N ALA A 81 -1.537 0.668 9.075 1.00 0.00 N ATOM 318 CA ALA A 81 -1.471 1.981 9.667 1.00 0.00 C ATOM 319 C ALA A 81 -2.605 2.856 9.157 1.00 0.00 C ATOM 320 O ALA A 81 -3.223 3.573 9.923 1.00 0.00 O ATOM 321 CB ALA A 81 -0.118 2.624 9.399 1.00 0.00 C ATOM 0 H ALA A 81 -0.779 0.458 8.425 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.585 1.879 10.746 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.089 3.614 9.854 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.670 2.005 9.827 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.035 2.714 8.324 1.00 0.00 H new ATOM 327 N ILE A 82 -2.903 2.741 7.876 1.00 0.00 N ATOM 328 CA ILE A 82 -3.962 3.538 7.253 1.00 0.00 C ATOM 329 C ILE A 82 -5.339 2.940 7.568 1.00 0.00 C ATOM 330 O ILE A 82 -6.385 3.626 7.531 1.00 0.00 O ATOM 331 CB ILE A 82 -3.749 3.659 5.729 1.00 0.00 C ATOM 332 CG1 ILE A 82 -2.356 4.230 5.455 1.00 0.00 C ATOM 333 CG2 ILE A 82 -4.827 4.547 5.091 1.00 0.00 C ATOM 334 CD1 ILE A 82 -2.021 4.352 3.994 1.00 0.00 C ATOM 0 H ILE A 82 -2.428 2.102 7.238 1.00 0.00 H new ATOM 0 HA ILE A 82 -3.919 4.543 7.672 1.00 0.00 H new ATOM 0 HB ILE A 82 -3.829 2.668 5.283 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -2.281 5.214 5.918 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -1.613 3.594 5.936 1.00 0.00 H new ATOM 0 HG21 ILE A 82 -4.653 4.615 4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 82 -5.810 4.113 5.273 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -4.784 5.544 5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -1.018 4.764 3.884 1.00 0.00 H new ATOM 0 HD12 ILE A 82 -2.062 3.368 3.528 1.00 0.00 H new ATOM 0 HD13 ILE A 82 -2.740 5.013 3.510 1.00 0.00 H new ATOM 346 N MET A 83 -5.342 1.657 7.884 1.00 0.00 N ATOM 347 CA MET A 83 -6.551 0.970 8.303 1.00 0.00 C ATOM 348 C MET A 83 -7.064 1.536 9.642 1.00 0.00 C ATOM 349 O MET A 83 -8.243 1.417 9.974 1.00 0.00 O ATOM 350 CB MET A 83 -6.338 -0.557 8.353 1.00 0.00 C ATOM 351 CG MET A 83 -7.473 -1.312 9.007 1.00 0.00 C ATOM 352 SD MET A 83 -7.186 -3.096 9.153 1.00 0.00 S ATOM 353 CE MET A 83 -8.763 -3.594 9.858 1.00 0.00 C ATOM 0 H MET A 83 -4.512 1.065 7.858 1.00 0.00 H new ATOM 0 HA MET A 83 -7.326 1.152 7.559 1.00 0.00 H new ATOM 0 HB2 MET A 83 -6.205 -0.929 7.337 1.00 0.00 H new ATOM 0 HB3 MET A 83 -5.415 -0.768 8.893 1.00 0.00 H new ATOM 0 HG2 MET A 83 -7.644 -0.900 10.001 1.00 0.00 H new ATOM 0 HG3 MET A 83 -8.384 -1.147 8.432 1.00 0.00 H new ATOM 0 HE1 MET A 83 -8.766 -4.672 10.017 1.00 0.00 H new ATOM 0 HE2 MET A 83 -8.912 -3.086 10.811 1.00 0.00 H new ATOM 0 HE3 MET A 83 -9.568 -3.326 9.174 1.00 0.00 H new ATOM 363 N ALA A 84 -6.181 2.148 10.385 1.00 0.00 N ATOM 364 CA ALA A 84 -6.562 2.832 11.595 1.00 0.00 C ATOM 365 C ALA A 84 -6.595 4.344 11.339 1.00 0.00 C ATOM 366 O ALA A 84 -7.640 5.002 11.472 1.00 0.00 O ATOM 367 CB ALA A 84 -5.591 2.496 12.720 1.00 0.00 C ATOM 0 H ALA A 84 -5.184 2.188 10.172 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.556 2.504 11.898 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -5.891 3.019 13.628 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -5.601 1.421 12.901 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -4.585 2.807 12.437 1.00 0.00 H new ATOM 373 N ASP A 85 -5.478 4.847 10.872 1.00 0.00 N ATOM 374 CA ASP A 85 -5.232 6.284 10.663 1.00 0.00 C ATOM 375 C ASP A 85 -5.442 6.657 9.195 1.00 0.00 C ATOM 376 O ASP A 85 -4.685 6.232 8.331 1.00 0.00 O ATOM 377 CB ASP A 85 -3.774 6.594 11.076 1.00 0.00 C ATOM 378 CG ASP A 85 -3.288 8.045 10.880 1.00 0.00 C ATOM 379 OD1 ASP A 85 -3.746 8.746 9.968 1.00 0.00 O ATOM 380 OD2 ASP A 85 -2.330 8.439 11.578 1.00 0.00 O ATOM 0 H ASP A 85 -4.681 4.264 10.614 1.00 0.00 H new ATOM 0 HA ASP A 85 -5.930 6.865 11.266 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -3.657 6.336 12.129 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -3.114 5.936 10.511 1.00 0.00 H new ATOM 385 N PRO A 86 -6.475 7.446 8.889 1.00 0.00 N ATOM 386 CA PRO A 86 -6.735 7.899 7.536 1.00 0.00 C ATOM 387 C PRO A 86 -6.154 9.305 7.250 1.00 0.00 C ATOM 388 O PRO A 86 -6.366 9.862 6.179 1.00 0.00 O ATOM 389 CB PRO A 86 -8.262 7.946 7.514 1.00 0.00 C ATOM 390 CG PRO A 86 -8.660 8.313 8.918 1.00 0.00 C ATOM 391 CD PRO A 86 -7.502 7.937 9.828 1.00 0.00 C ATOM 0 HA PRO A 86 -6.279 7.256 6.783 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -8.624 8.682 6.796 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -8.682 6.983 7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -8.875 9.379 8.990 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.567 7.784 9.211 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -7.146 8.794 10.401 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -7.789 7.170 10.547 1.00 0.00 H new ATOM 399 N SER A 87 -5.415 9.851 8.194 1.00 0.00 N ATOM 400 CA SER A 87 -4.888 11.187 8.066 1.00 0.00 C ATOM 401 C SER A 87 -3.490 11.139 7.459 1.00 0.00 C ATOM 402 O SER A 87 -3.114 11.998 6.668 1.00 0.00 O ATOM 403 CB SER A 87 -4.875 11.892 9.437 1.00 0.00 C ATOM 404 OG SER A 87 -4.489 13.255 9.326 1.00 0.00 O ATOM 0 H SER A 87 -5.166 9.382 9.065 1.00 0.00 H new ATOM 0 HA SER A 87 -5.531 11.762 7.400 1.00 0.00 H new ATOM 0 HB2 SER A 87 -5.866 11.830 9.887 1.00 0.00 H new ATOM 0 HB3 SER A 87 -4.188 11.373 10.106 1.00 0.00 H new ATOM 0 HG SER A 87 -4.494 13.670 10.214 1.00 0.00 H new ATOM 410 N LYS A 88 -2.734 10.114 7.813 1.00 0.00 N ATOM 411 CA LYS A 88 -1.372 9.933 7.294 1.00 0.00 C ATOM 412 C LYS A 88 -1.414 9.344 5.891 1.00 0.00 C ATOM 413 O LYS A 88 -0.396 9.240 5.216 1.00 0.00 O ATOM 414 CB LYS A 88 -0.596 8.947 8.168 1.00 0.00 C ATOM 415 CG LYS A 88 -1.180 7.525 8.127 1.00 0.00 C ATOM 416 CD LYS A 88 -0.241 6.474 8.698 1.00 0.00 C ATOM 417 CE LYS A 88 -0.186 6.417 10.244 1.00 0.00 C ATOM 418 NZ LYS A 88 0.058 7.729 10.907 1.00 0.00 N ATOM 0 H LYS A 88 -3.035 9.386 8.461 1.00 0.00 H new ATOM 0 HA LYS A 88 -0.890 10.911 7.291 1.00 0.00 H new ATOM 0 HB2 LYS A 88 0.443 8.918 7.840 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.595 9.305 9.198 1.00 0.00 H new ATOM 0 HG2 LYS A 88 -2.116 7.508 8.685 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -1.419 7.267 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.544 5.496 8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 88 0.764 6.663 8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 88 -1.127 6.008 10.613 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.601 5.723 10.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.412 7.570 11.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.763 8.267 10.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 -0.831 8.267 10.949 1.00 0.00 H new ATOM 432 N ALA A 89 -2.600 8.957 5.493 1.00 0.00 N ATOM 433 CA ALA A 89 -2.845 8.218 4.283 1.00 0.00 C ATOM 434 C ALA A 89 -2.228 8.836 3.032 1.00 0.00 C ATOM 435 O ALA A 89 -1.580 8.129 2.273 1.00 0.00 O ATOM 436 CB ALA A 89 -4.318 7.996 4.130 1.00 0.00 C ATOM 0 H ALA A 89 -3.449 9.155 6.022 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.336 7.259 4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -4.508 7.436 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -4.692 7.432 4.984 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.828 8.958 4.080 1.00 0.00 H new ATOM 442 N ASP A 90 -2.384 10.146 2.849 1.00 0.00 N ATOM 443 CA ASP A 90 -1.837 10.841 1.653 1.00 0.00 C ATOM 444 C ASP A 90 -0.329 10.635 1.537 1.00 0.00 C ATOM 445 O ASP A 90 0.173 10.176 0.500 1.00 0.00 O ATOM 446 CB ASP A 90 -2.160 12.329 1.677 1.00 0.00 C ATOM 447 CG ASP A 90 -1.565 13.048 0.481 1.00 0.00 C ATOM 448 OD1 ASP A 90 -2.133 12.927 -0.619 1.00 0.00 O ATOM 449 OD2 ASP A 90 -0.532 13.722 0.649 1.00 0.00 O ATOM 0 H ASP A 90 -2.879 10.756 3.500 1.00 0.00 H new ATOM 0 HA ASP A 90 -2.317 10.400 0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -3.241 12.467 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -1.776 12.771 2.596 1.00 0.00 H new ATOM 454 N ASP A 91 0.370 10.894 2.643 1.00 0.00 N ATOM 455 CA ASP A 91 1.829 10.695 2.753 1.00 0.00 C ATOM 456 C ASP A 91 2.239 9.287 2.330 1.00 0.00 C ATOM 457 O ASP A 91 3.274 9.077 1.650 1.00 0.00 O ATOM 458 CB ASP A 91 2.301 10.951 4.207 1.00 0.00 C ATOM 459 CG ASP A 91 3.606 10.226 4.534 1.00 0.00 C ATOM 460 OD1 ASP A 91 4.681 10.604 4.019 1.00 0.00 O ATOM 461 OD2 ASP A 91 3.554 9.171 5.218 1.00 0.00 O ATOM 0 H ASP A 91 -0.057 11.251 3.498 1.00 0.00 H new ATOM 0 HA ASP A 91 2.305 11.409 2.081 1.00 0.00 H new ATOM 0 HB2 ASP A 91 2.436 12.022 4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 91 1.525 10.626 4.900 1.00 0.00 H new ATOM 466 N VAL A 92 1.442 8.329 2.704 1.00 0.00 N ATOM 467 CA VAL A 92 1.744 6.965 2.415 1.00 0.00 C ATOM 468 C VAL A 92 1.414 6.630 0.951 1.00 0.00 C ATOM 469 O VAL A 92 2.176 5.936 0.294 1.00 0.00 O ATOM 470 CB VAL A 92 1.031 6.002 3.380 1.00 0.00 C ATOM 471 CG1 VAL A 92 1.491 4.572 3.154 1.00 0.00 C ATOM 472 CG2 VAL A 92 1.269 6.405 4.830 1.00 0.00 C ATOM 0 H VAL A 92 0.571 8.473 3.214 1.00 0.00 H new ATOM 0 HA VAL A 92 2.816 6.830 2.562 1.00 0.00 H new ATOM 0 HB VAL A 92 -0.038 6.061 3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 92 0.973 3.909 3.848 1.00 0.00 H new ATOM 0 HG12 VAL A 92 1.264 4.274 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 92 2.566 4.505 3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 92 0.754 5.708 5.491 1.00 0.00 H new ATOM 0 HG22 VAL A 92 2.338 6.384 5.043 1.00 0.00 H new ATOM 0 HG23 VAL A 92 0.886 7.412 4.995 1.00 0.00 H new ATOM 482 N TYR A 93 0.314 7.174 0.433 1.00 0.00 N ATOM 483 CA TYR A 93 -0.067 6.939 -0.974 1.00 0.00 C ATOM 484 C TYR A 93 1.002 7.503 -1.884 1.00 0.00 C ATOM 485 O TYR A 93 1.472 6.835 -2.804 1.00 0.00 O ATOM 486 CB TYR A 93 -1.388 7.625 -1.353 1.00 0.00 C ATOM 487 CG TYR A 93 -2.611 7.255 -0.552 1.00 0.00 C ATOM 488 CD1 TYR A 93 -2.694 6.075 0.184 1.00 0.00 C ATOM 489 CD2 TYR A 93 -3.693 8.111 -0.539 1.00 0.00 C ATOM 490 CE1 TYR A 93 -3.828 5.773 0.906 1.00 0.00 C ATOM 491 CE2 TYR A 93 -4.822 7.819 0.173 1.00 0.00 C ATOM 492 CZ TYR A 93 -4.890 6.652 0.896 1.00 0.00 C ATOM 493 OH TYR A 93 -6.027 6.362 1.606 1.00 0.00 O ATOM 0 H TYR A 93 -0.327 7.774 0.952 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.182 5.861 -1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -1.244 8.702 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -1.593 7.408 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.860 5.389 0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -3.647 9.031 -1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.884 4.856 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -5.658 8.503 0.168 1.00 0.00 H new ATOM 0 HH TYR A 93 -6.677 7.086 1.492 1.00 0.00 H new ATOM 503 N GLN A 94 1.382 8.737 -1.591 1.00 0.00 N ATOM 504 CA GLN A 94 2.383 9.462 -2.340 1.00 0.00 C ATOM 505 C GLN A 94 3.704 8.704 -2.380 1.00 0.00 C ATOM 506 O GLN A 94 4.320 8.583 -3.428 1.00 0.00 O ATOM 507 CB GLN A 94 2.524 10.898 -1.758 1.00 0.00 C ATOM 508 CG GLN A 94 3.608 11.796 -2.382 1.00 0.00 C ATOM 509 CD GLN A 94 5.023 11.542 -1.857 1.00 0.00 C ATOM 510 OE1 GLN A 94 5.143 11.146 -0.605 1.00 0.00 O flip ATOM 511 NE2 GLN A 94 5.994 11.723 -2.567 1.00 0.00 N flip ATOM 0 H GLN A 94 0.993 9.267 -0.811 1.00 0.00 H new ATOM 0 HA GLN A 94 2.065 9.553 -3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 94 1.563 11.403 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 94 2.726 10.814 -0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 94 3.604 11.652 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 94 3.348 12.839 -2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 94 5.870 12.029 -3.532 1.00 0.00 H new ATOM 0 HE22 GLN A 94 6.932 11.568 -2.197 1.00 0.00 H new ATOM 520 N LYS A 95 4.113 8.146 -1.255 1.00 0.00 N ATOM 521 CA LYS A 95 5.382 7.452 -1.230 1.00 0.00 C ATOM 522 C LYS A 95 5.270 6.072 -1.845 1.00 0.00 C ATOM 523 O LYS A 95 6.236 5.546 -2.332 1.00 0.00 O ATOM 524 CB LYS A 95 5.950 7.322 0.153 1.00 0.00 C ATOM 525 CG LYS A 95 5.142 6.429 1.039 1.00 0.00 C ATOM 526 CD LYS A 95 5.929 5.990 2.216 1.00 0.00 C ATOM 527 CE LYS A 95 6.387 7.183 3.076 1.00 0.00 C ATOM 528 NZ LYS A 95 5.252 8.031 3.509 1.00 0.00 N ATOM 0 H LYS A 95 3.601 8.159 -0.373 1.00 0.00 H new ATOM 0 HA LYS A 95 6.061 8.066 -1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 95 6.966 6.934 0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 95 6.015 8.311 0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 95 4.247 6.955 1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 95 4.808 5.558 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 95 5.328 5.314 2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 95 6.801 5.428 1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 95 6.917 6.813 3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 95 7.094 7.788 2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 5.613 8.848 4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 4.730 8.365 2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 4.616 7.476 4.116 1.00 0.00 H new ATOM 542 N TRP A 96 4.092 5.465 -1.802 1.00 0.00 N ATOM 543 CA TRP A 96 3.924 4.174 -2.457 1.00 0.00 C ATOM 544 C TRP A 96 4.154 4.325 -3.930 1.00 0.00 C ATOM 545 O TRP A 96 4.647 3.420 -4.582 1.00 0.00 O ATOM 546 CB TRP A 96 2.567 3.515 -2.176 1.00 0.00 C ATOM 547 CG TRP A 96 2.478 2.803 -0.853 1.00 0.00 C ATOM 548 CD1 TRP A 96 3.515 2.328 -0.097 1.00 0.00 C ATOM 549 CD2 TRP A 96 1.281 2.431 -0.161 1.00 0.00 C ATOM 550 NE1 TRP A 96 3.034 1.705 1.024 1.00 0.00 N ATOM 551 CE2 TRP A 96 1.665 1.752 1.007 1.00 0.00 C ATOM 552 CE3 TRP A 96 -0.078 2.616 -0.413 1.00 0.00 C ATOM 553 CZ2 TRP A 96 0.736 1.254 1.917 1.00 0.00 C ATOM 554 CZ3 TRP A 96 -0.995 2.121 0.492 1.00 0.00 C ATOM 555 CH2 TRP A 96 -0.583 1.448 1.642 1.00 0.00 C ATOM 0 H TRP A 96 3.262 5.831 -1.336 1.00 0.00 H new ATOM 0 HA TRP A 96 4.669 3.500 -2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 96 1.791 4.280 -2.215 1.00 0.00 H new ATOM 0 HB3 TRP A 96 2.352 2.802 -2.972 1.00 0.00 H new ATOM 0 HD1 TRP A 96 4.561 2.430 -0.348 1.00 0.00 H new ATOM 0 HE1 TRP A 96 3.603 1.276 1.753 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.407 3.137 -1.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 1.051 0.733 2.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.050 2.257 0.306 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -1.327 1.073 2.329 1.00 0.00 H new ATOM 566 N ALA A 97 3.880 5.510 -4.416 1.00 0.00 N ATOM 567 CA ALA A 97 4.094 5.829 -5.805 1.00 0.00 C ATOM 568 C ALA A 97 5.596 5.874 -6.116 1.00 0.00 C ATOM 569 O ALA A 97 6.027 5.392 -7.162 1.00 0.00 O ATOM 570 CB ALA A 97 3.418 7.142 -6.175 1.00 0.00 C ATOM 0 H ALA A 97 3.503 6.279 -3.861 1.00 0.00 H new ATOM 0 HA ALA A 97 3.642 5.044 -6.411 1.00 0.00 H new ATOM 0 HB1 ALA A 97 3.596 7.358 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 97 2.346 7.062 -5.997 1.00 0.00 H new ATOM 0 HB3 ALA A 97 3.828 7.947 -5.565 1.00 0.00 H new ATOM 576 N ASP A 98 6.394 6.411 -5.179 1.00 0.00 N ATOM 577 CA ASP A 98 7.857 6.494 -5.385 1.00 0.00 C ATOM 578 C ASP A 98 8.493 5.126 -5.129 1.00 0.00 C ATOM 579 O ASP A 98 9.506 4.772 -5.720 1.00 0.00 O ATOM 580 CB ASP A 98 8.538 7.601 -4.500 1.00 0.00 C ATOM 581 CG ASP A 98 9.132 7.113 -3.165 1.00 0.00 C ATOM 582 OD1 ASP A 98 10.311 6.676 -3.135 1.00 0.00 O ATOM 583 OD2 ASP A 98 8.453 7.172 -2.099 1.00 0.00 O ATOM 0 H ASP A 98 6.065 6.787 -4.290 1.00 0.00 H new ATOM 0 HA ASP A 98 8.024 6.787 -6.421 1.00 0.00 H new ATOM 0 HB2 ASP A 98 9.333 8.068 -5.082 1.00 0.00 H new ATOM 0 HB3 ASP A 98 7.801 8.376 -4.288 1.00 0.00 H new ATOM 588 N LYS A 99 7.851 4.343 -4.267 1.00 0.00 N ATOM 589 CA LYS A 99 8.315 3.000 -3.926 1.00 0.00 C ATOM 590 C LYS A 99 7.892 1.969 -4.976 1.00 0.00 C ATOM 591 O LYS A 99 8.154 0.776 -4.828 1.00 0.00 O ATOM 592 CB LYS A 99 7.813 2.597 -2.534 1.00 0.00 C ATOM 593 CG LYS A 99 8.318 3.497 -1.420 1.00 0.00 C ATOM 594 CD LYS A 99 9.831 3.370 -1.249 1.00 0.00 C ATOM 595 CE LYS A 99 10.384 4.383 -0.261 1.00 0.00 C ATOM 596 NZ LYS A 99 10.227 5.768 -0.742 1.00 0.00 N ATOM 0 H LYS A 99 6.996 4.620 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 99 9.405 3.020 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 99 6.723 2.609 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 99 8.121 1.572 -2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 99 8.060 4.533 -1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 99 7.821 3.237 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 99 10.073 2.363 -0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 99 10.317 3.505 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 99 9.874 4.272 0.696 1.00 0.00 H new ATOM 0 HE3 LYS A 99 11.440 4.178 -0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 10.633 6.425 -0.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 10.721 5.878 -1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 9.217 5.979 -0.869 1.00 0.00 H new ATOM 610 N GLY A 100 7.210 2.430 -6.004 1.00 0.00 N ATOM 611 CA GLY A 100 6.851 1.572 -7.107 1.00 0.00 C ATOM 612 C GLY A 100 5.610 0.739 -6.864 1.00 0.00 C ATOM 613 O GLY A 100 5.293 -0.153 -7.659 1.00 0.00 O ATOM 0 H GLY A 100 6.894 3.396 -6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 100 6.696 2.185 -7.995 1.00 0.00 H new ATOM 0 HA3 GLY A 100 7.686 0.906 -7.322 1.00 0.00 H new ATOM 617 N TYR A 101 4.896 1.003 -5.796 1.00 0.00 N ATOM 618 CA TYR A 101 3.689 0.254 -5.542 1.00 0.00 C ATOM 619 C TYR A 101 2.519 1.007 -6.128 1.00 0.00 C ATOM 620 O TYR A 101 2.176 2.082 -5.664 1.00 0.00 O ATOM 621 CB TYR A 101 3.458 0.035 -4.042 1.00 0.00 C ATOM 622 CG TYR A 101 4.609 -0.617 -3.319 1.00 0.00 C ATOM 623 CD1 TYR A 101 4.997 -1.919 -3.604 1.00 0.00 C ATOM 624 CD2 TYR A 101 5.298 0.072 -2.338 1.00 0.00 C ATOM 625 CE1 TYR A 101 6.046 -2.512 -2.929 1.00 0.00 C ATOM 626 CE2 TYR A 101 6.346 -0.508 -1.661 1.00 0.00 C ATOM 627 CZ TYR A 101 6.720 -1.800 -1.958 1.00 0.00 C ATOM 628 OH TYR A 101 7.762 -2.387 -1.279 1.00 0.00 O ATOM 0 H TYR A 101 5.123 1.715 -5.102 1.00 0.00 H new ATOM 0 HA TYR A 101 3.789 -0.727 -6.006 1.00 0.00 H new ATOM 0 HB2 TYR A 101 3.251 0.998 -3.575 1.00 0.00 H new ATOM 0 HB3 TYR A 101 2.568 -0.580 -3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 101 4.471 -2.477 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 101 5.008 1.084 -2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 101 6.337 -3.526 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 101 6.873 0.048 -0.900 1.00 0.00 H new ATOM 0 HH TYR A 101 8.129 -1.751 -0.630 1.00 0.00 H new ATOM 638 N THR A 102 1.915 0.444 -7.136 1.00 0.00 N ATOM 639 CA THR A 102 0.794 1.051 -7.792 1.00 0.00 C ATOM 640 C THR A 102 -0.491 0.331 -7.401 1.00 0.00 C ATOM 641 O THR A 102 -0.429 -0.774 -6.862 1.00 0.00 O ATOM 642 CB THR A 102 0.997 0.985 -9.313 1.00 0.00 C ATOM 643 OG1 THR A 102 1.358 -0.361 -9.678 1.00 0.00 O ATOM 644 CG2 THR A 102 2.091 1.948 -9.757 1.00 0.00 C ATOM 0 H THR A 102 2.190 -0.457 -7.528 1.00 0.00 H new ATOM 0 HA THR A 102 0.715 2.094 -7.485 1.00 0.00 H new ATOM 0 HB THR A 102 0.069 1.273 -9.807 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.488 -0.413 -10.648 1.00 0.00 H new ATOM 0 HG21 THR A 102 2.216 1.883 -10.838 1.00 0.00 H new ATOM 0 HG22 THR A 102 1.812 2.966 -9.485 1.00 0.00 H new ATOM 0 HG23 THR A 102 3.028 1.685 -9.267 1.00 0.00 H new ATOM 652 N LEU A 103 -1.637 0.954 -7.698 1.00 0.00 N ATOM 653 CA LEU A 103 -2.993 0.429 -7.386 1.00 0.00 C ATOM 654 C LEU A 103 -3.134 -1.066 -7.708 1.00 0.00 C ATOM 655 O LEU A 103 -3.469 -1.868 -6.840 1.00 0.00 O ATOM 656 CB LEU A 103 -4.030 1.227 -8.194 1.00 0.00 C ATOM 657 CG LEU A 103 -5.504 0.895 -7.946 1.00 0.00 C ATOM 658 CD1 LEU A 103 -5.945 1.348 -6.561 1.00 0.00 C ATOM 659 CD2 LEU A 103 -6.378 1.507 -9.024 1.00 0.00 C ATOM 0 H LEU A 103 -1.660 1.857 -8.172 1.00 0.00 H new ATOM 0 HA LEU A 103 -3.158 0.544 -6.315 1.00 0.00 H new ATOM 0 HB2 LEU A 103 -3.881 2.286 -7.985 1.00 0.00 H new ATOM 0 HB3 LEU A 103 -3.822 1.078 -9.254 1.00 0.00 H new ATOM 0 HG LEU A 103 -5.618 -0.188 -7.990 1.00 0.00 H new ATOM 0 HD11 LEU A 103 -6.996 1.099 -6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 103 -5.343 0.844 -5.805 1.00 0.00 H new ATOM 0 HD13 LEU A 103 -5.812 2.426 -6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 103 -7.422 1.260 -8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 103 -6.255 2.590 -9.021 1.00 0.00 H new ATOM 0 HD23 LEU A 103 -6.086 1.112 -9.997 1.00 0.00 H new ATOM 671 N THR A 104 -2.817 -1.421 -8.933 1.00 0.00 N ATOM 672 CA THR A 104 -2.958 -2.780 -9.416 1.00 0.00 C ATOM 673 C THR A 104 -2.097 -3.794 -8.620 1.00 0.00 C ATOM 674 O THR A 104 -2.537 -4.909 -8.361 1.00 0.00 O ATOM 675 CB THR A 104 -2.673 -2.855 -10.951 1.00 0.00 C ATOM 676 OG1 THR A 104 -2.699 -4.201 -11.427 1.00 0.00 O ATOM 677 CG2 THR A 104 -1.343 -2.187 -11.309 1.00 0.00 C ATOM 0 H THR A 104 -2.451 -0.771 -9.629 1.00 0.00 H new ATOM 0 HA THR A 104 -3.994 -3.073 -9.248 1.00 0.00 H new ATOM 0 HB THR A 104 -3.473 -2.306 -11.448 1.00 0.00 H new ATOM 0 HG1 THR A 104 -2.519 -4.211 -12.390 1.00 0.00 H new ATOM 0 HG21 THR A 104 -1.178 -2.258 -12.384 1.00 0.00 H new ATOM 0 HG22 THR A 104 -1.372 -1.138 -11.015 1.00 0.00 H new ATOM 0 HG23 THR A 104 -0.531 -2.689 -10.783 1.00 0.00 H new ATOM 685 N GLN A 105 -0.912 -3.384 -8.195 1.00 0.00 N ATOM 686 CA GLN A 105 -0.012 -4.271 -7.453 1.00 0.00 C ATOM 687 C GLN A 105 -0.357 -4.249 -5.984 1.00 0.00 C ATOM 688 O GLN A 105 -0.151 -5.216 -5.277 1.00 0.00 O ATOM 689 CB GLN A 105 1.440 -3.845 -7.646 1.00 0.00 C ATOM 690 CG GLN A 105 1.895 -3.806 -9.098 1.00 0.00 C ATOM 691 CD GLN A 105 3.343 -3.363 -9.260 1.00 0.00 C ATOM 692 OE1 GLN A 105 3.837 -2.582 -8.327 1.00 0.00 O flip ATOM 693 NE2 GLN A 105 4.012 -3.743 -10.199 1.00 0.00 N flip ATOM 0 H GLN A 105 -0.546 -2.444 -8.348 1.00 0.00 H new ATOM 0 HA GLN A 105 -0.135 -5.284 -7.837 1.00 0.00 H new ATOM 0 HB2 GLN A 105 1.577 -2.856 -7.208 1.00 0.00 H new ATOM 0 HB3 GLN A 105 2.084 -4.530 -7.094 1.00 0.00 H new ATOM 0 HG2 GLN A 105 1.773 -4.796 -9.537 1.00 0.00 H new ATOM 0 HG3 GLN A 105 1.250 -3.128 -9.656 1.00 0.00 H new ATOM 0 HE21 GLN A 105 3.599 -4.349 -10.907 1.00 0.00 H new ATOM 0 HE22 GLN A 105 4.987 -3.456 -10.280 1.00 0.00 H new ATOM 702 N LEU A 106 -0.915 -3.146 -5.545 1.00 0.00 N ATOM 703 CA LEU A 106 -1.267 -2.963 -4.156 1.00 0.00 C ATOM 704 C LEU A 106 -2.410 -3.907 -3.780 1.00 0.00 C ATOM 705 O LEU A 106 -2.537 -4.332 -2.631 1.00 0.00 O ATOM 706 CB LEU A 106 -1.688 -1.517 -3.912 1.00 0.00 C ATOM 707 CG LEU A 106 -1.729 -1.087 -2.459 1.00 0.00 C ATOM 708 CD1 LEU A 106 -0.324 -0.932 -1.906 1.00 0.00 C ATOM 709 CD2 LEU A 106 -2.526 0.177 -2.288 1.00 0.00 C ATOM 0 H LEU A 106 -1.138 -2.349 -6.141 1.00 0.00 H new ATOM 0 HA LEU A 106 -0.399 -3.190 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 106 -1.002 -0.861 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 106 -2.677 -1.366 -4.346 1.00 0.00 H new ATOM 0 HG LEU A 106 -2.231 -1.869 -1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 106 -0.376 -0.623 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 106 0.202 -1.884 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 106 0.212 -0.178 -2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 106 -2.537 0.460 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 106 -2.071 0.976 -2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 106 -3.548 0.012 -2.630 1.00 0.00 H new ATOM 721 N SER A 107 -3.212 -4.248 -4.776 1.00 0.00 N ATOM 722 CA SER A 107 -4.341 -5.130 -4.603 1.00 0.00 C ATOM 723 C SER A 107 -3.870 -6.537 -4.190 1.00 0.00 C ATOM 724 O SER A 107 -4.558 -7.224 -3.440 1.00 0.00 O ATOM 725 CB SER A 107 -5.162 -5.174 -5.904 1.00 0.00 C ATOM 726 OG SER A 107 -6.402 -5.845 -5.726 1.00 0.00 O ATOM 0 H SER A 107 -3.092 -3.915 -5.732 1.00 0.00 H new ATOM 0 HA SER A 107 -4.977 -4.750 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 107 -5.346 -4.157 -6.252 1.00 0.00 H new ATOM 0 HB3 SER A 107 -4.585 -5.677 -6.680 1.00 0.00 H new ATOM 0 HG SER A 107 -6.895 -5.851 -6.573 1.00 0.00 H new ATOM 732 N ASP A 108 -2.688 -6.925 -4.670 1.00 0.00 N ATOM 733 CA ASP A 108 -2.071 -8.228 -4.353 1.00 0.00 C ATOM 734 C ASP A 108 -1.837 -8.349 -2.861 1.00 0.00 C ATOM 735 O ASP A 108 -2.312 -9.283 -2.207 1.00 0.00 O ATOM 736 CB ASP A 108 -0.726 -8.359 -5.113 1.00 0.00 C ATOM 737 CG ASP A 108 0.179 -9.502 -4.633 1.00 0.00 C ATOM 738 OD1 ASP A 108 0.936 -9.296 -3.655 1.00 0.00 O ATOM 739 OD2 ASP A 108 0.213 -10.566 -5.262 1.00 0.00 O ATOM 0 H ASP A 108 -2.124 -6.347 -5.293 1.00 0.00 H new ATOM 0 HA ASP A 108 -2.743 -9.028 -4.664 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -0.937 -8.503 -6.173 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -0.180 -7.420 -5.021 1.00 0.00 H new ATOM 744 N PHE A 109 -1.166 -7.357 -2.318 1.00 0.00 N ATOM 745 CA PHE A 109 -0.785 -7.384 -0.921 1.00 0.00 C ATOM 746 C PHE A 109 -2.010 -7.253 -0.006 1.00 0.00 C ATOM 747 O PHE A 109 -2.236 -8.071 0.889 1.00 0.00 O ATOM 748 CB PHE A 109 0.151 -6.203 -0.593 1.00 0.00 C ATOM 749 CG PHE A 109 1.260 -5.945 -1.569 1.00 0.00 C ATOM 750 CD1 PHE A 109 2.243 -6.872 -1.793 1.00 0.00 C ATOM 751 CD2 PHE A 109 1.303 -4.753 -2.263 1.00 0.00 C ATOM 752 CE1 PHE A 109 3.257 -6.621 -2.694 1.00 0.00 C ATOM 753 CE2 PHE A 109 2.311 -4.489 -3.163 1.00 0.00 C ATOM 754 CZ PHE A 109 3.292 -5.428 -3.380 1.00 0.00 C ATOM 0 H PHE A 109 -0.872 -6.520 -2.822 1.00 0.00 H new ATOM 0 HA PHE A 109 -0.287 -8.338 -0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 109 -0.453 -5.299 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 109 0.592 -6.378 0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 109 2.224 -7.810 -1.258 1.00 0.00 H new ATOM 0 HD2 PHE A 109 0.533 -4.014 -2.097 1.00 0.00 H new ATOM 0 HE1 PHE A 109 4.025 -7.362 -2.862 1.00 0.00 H new ATOM 0 HE2 PHE A 109 2.331 -3.550 -3.696 1.00 0.00 H new ATOM 0 HZ PHE A 109 4.086 -5.230 -4.085 1.00 0.00 H new ATOM 764 N LEU A 110 -2.821 -6.272 -0.285 1.00 0.00 N ATOM 765 CA LEU A 110 -3.888 -5.835 0.618 1.00 0.00 C ATOM 766 C LEU A 110 -5.116 -6.744 0.677 1.00 0.00 C ATOM 767 O LEU A 110 -5.902 -6.683 1.653 1.00 0.00 O ATOM 768 CB LEU A 110 -4.289 -4.389 0.300 1.00 0.00 C ATOM 769 CG LEU A 110 -3.382 -3.252 0.849 1.00 0.00 C ATOM 770 CD1 LEU A 110 -1.923 -3.423 0.483 1.00 0.00 C ATOM 771 CD2 LEU A 110 -3.879 -1.927 0.347 1.00 0.00 C ATOM 0 H LEU A 110 -2.772 -5.737 -1.152 1.00 0.00 H new ATOM 0 HA LEU A 110 -3.460 -5.898 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -4.339 -4.285 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -5.297 -4.228 0.682 1.00 0.00 H new ATOM 0 HG LEU A 110 -3.440 -3.297 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -1.345 -2.597 0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.554 -4.364 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -1.819 -3.432 -0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -3.243 -1.130 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -3.853 -1.918 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -4.903 -1.770 0.687 1.00 0.00 H new ATOM 783 N LYS A 111 -5.280 -7.589 -0.294 1.00 0.00 N ATOM 784 CA LYS A 111 -6.461 -8.417 -0.348 1.00 0.00 C ATOM 785 C LYS A 111 -6.345 -9.717 0.425 1.00 0.00 C ATOM 786 O LYS A 111 -5.252 -10.100 0.881 1.00 0.00 O ATOM 787 CB LYS A 111 -6.962 -8.629 -1.772 1.00 0.00 C ATOM 788 CG LYS A 111 -7.639 -7.396 -2.331 1.00 0.00 C ATOM 789 CD LYS A 111 -8.189 -7.617 -3.724 1.00 0.00 C ATOM 790 CE LYS A 111 -9.186 -6.518 -4.109 1.00 0.00 C ATOM 791 NZ LYS A 111 -8.661 -5.157 -3.864 1.00 0.00 N ATOM 0 H LYS A 111 -4.620 -7.728 -1.059 1.00 0.00 H new ATOM 0 HA LYS A 111 -7.227 -7.845 0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -6.124 -8.903 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -7.662 -9.464 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 111 -8.450 -7.098 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 111 -6.926 -6.572 -2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 111 -7.369 -7.636 -4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 111 -8.679 -8.589 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 111 -9.442 -6.619 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 111 -10.107 -6.655 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 -9.240 -4.464 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 -8.696 -4.950 -2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 -7.677 -5.100 -4.195 1.00 0.00 H new ATOM 905 N TYR A 118 -7.238 -5.344 4.033 1.00 0.00 N ATOM 906 CA TYR A 118 -6.684 -4.021 3.887 1.00 0.00 C ATOM 907 C TYR A 118 -7.284 -3.360 2.683 1.00 0.00 C ATOM 908 O TYR A 118 -6.718 -2.451 2.107 1.00 0.00 O ATOM 909 CB TYR A 118 -5.168 -4.093 3.781 1.00 0.00 C ATOM 910 CG TYR A 118 -4.534 -4.609 5.032 1.00 0.00 C ATOM 911 CD1 TYR A 118 -4.613 -3.875 6.198 1.00 0.00 C ATOM 912 CD2 TYR A 118 -3.899 -5.838 5.066 1.00 0.00 C ATOM 913 CE1 TYR A 118 -4.074 -4.337 7.362 1.00 0.00 C ATOM 914 CE2 TYR A 118 -3.360 -6.318 6.245 1.00 0.00 C ATOM 915 CZ TYR A 118 -3.453 -5.552 7.390 1.00 0.00 C ATOM 916 OH TYR A 118 -2.958 -6.024 8.588 1.00 0.00 O ATOM 0 HA TYR A 118 -6.925 -3.424 4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 118 -4.895 -4.738 2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 118 -4.774 -3.101 3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 118 -5.111 -2.917 6.188 1.00 0.00 H new ATOM 0 HD2 TYR A 118 -3.824 -6.427 4.164 1.00 0.00 H new ATOM 0 HE1 TYR A 118 -4.138 -3.742 8.261 1.00 0.00 H new ATOM 0 HE2 TYR A 118 -2.872 -7.281 6.270 1.00 0.00 H new ATOM 0 HH TYR A 118 -2.545 -6.902 8.448 1.00 0.00 H new ATOM 926 N ASP A 119 -8.469 -3.776 2.322 1.00 0.00 N ATOM 927 CA ASP A 119 -9.104 -3.196 1.158 1.00 0.00 C ATOM 928 C ASP A 119 -9.567 -1.771 1.480 1.00 0.00 C ATOM 929 O ASP A 119 -9.768 -0.964 0.592 1.00 0.00 O ATOM 930 CB ASP A 119 -10.230 -4.068 0.635 1.00 0.00 C ATOM 931 CG ASP A 119 -10.596 -3.752 -0.802 1.00 0.00 C ATOM 932 OD1 ASP A 119 -9.781 -4.068 -1.726 1.00 0.00 O ATOM 933 OD2 ASP A 119 -11.705 -3.262 -1.036 1.00 0.00 O ATOM 0 H ASP A 119 -9.008 -4.497 2.801 1.00 0.00 H new ATOM 0 HA ASP A 119 -8.374 -3.141 0.351 1.00 0.00 H new ATOM 0 HB2 ASP A 119 -9.937 -5.115 0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 119 -11.109 -3.937 1.267 1.00 0.00 H new ATOM 938 N ARG A 120 -9.687 -1.465 2.799 1.00 0.00 N ATOM 939 CA ARG A 120 -9.961 -0.092 3.270 1.00 0.00 C ATOM 940 C ARG A 120 -8.903 0.861 2.730 1.00 0.00 C ATOM 941 O ARG A 120 -9.213 1.864 2.086 1.00 0.00 O ATOM 942 CB ARG A 120 -9.964 0.010 4.827 1.00 0.00 C ATOM 943 CG ARG A 120 -9.922 1.473 5.324 1.00 0.00 C ATOM 944 CD ARG A 120 -9.949 1.596 6.836 1.00 0.00 C ATOM 945 NE ARG A 120 -9.326 2.866 7.284 1.00 0.00 N ATOM 946 CZ ARG A 120 -9.628 3.549 8.406 1.00 0.00 C ATOM 947 NH1 ARG A 120 -10.757 3.294 9.079 1.00 0.00 N ATOM 948 NH2 ARG A 120 -8.798 4.504 8.831 1.00 0.00 N ATOM 0 H ARG A 120 -9.598 -2.152 3.548 1.00 0.00 H new ATOM 0 HA ARG A 120 -10.952 0.177 2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 120 -10.857 -0.478 5.218 1.00 0.00 H new ATOM 0 HB3 ARG A 120 -9.105 -0.530 5.225 1.00 0.00 H new ATOM 0 HG2 ARG A 120 -9.020 1.952 4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 120 -10.771 2.015 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 120 -10.979 1.550 7.189 1.00 0.00 H new ATOM 0 HD3 ARG A 120 -9.421 0.753 7.281 1.00 0.00 H new ATOM 0 HE ARG A 120 -8.600 3.260 6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 120 -11.399 2.576 8.744 1.00 0.00 H new ATOM 0 HH12 ARG A 120 -10.975 3.818 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 120 -7.947 4.710 8.308 1.00 0.00 H new ATOM 0 HH22 ARG A 120 -9.015 5.028 9.679 1.00 0.00 H new ATOM 962 N VAL A 121 -7.657 0.519 2.993 1.00 0.00 N ATOM 963 CA VAL A 121 -6.548 1.335 2.584 1.00 0.00 C ATOM 964 C VAL A 121 -6.390 1.303 1.050 1.00 0.00 C ATOM 965 O VAL A 121 -6.039 2.297 0.441 1.00 0.00 O ATOM 966 CB VAL A 121 -5.215 0.973 3.363 1.00 0.00 C ATOM 967 CG1 VAL A 121 -4.924 -0.474 3.327 1.00 0.00 C ATOM 968 CG2 VAL A 121 -4.038 1.745 2.822 1.00 0.00 C ATOM 0 H VAL A 121 -7.393 -0.329 3.494 1.00 0.00 H new ATOM 0 HA VAL A 121 -6.764 2.367 2.860 1.00 0.00 H new ATOM 0 HB VAL A 121 -5.378 1.258 4.402 1.00 0.00 H new ATOM 0 HG11 VAL A 121 -4.002 -0.673 3.873 1.00 0.00 H new ATOM 0 HG12 VAL A 121 -5.745 -1.022 3.789 1.00 0.00 H new ATOM 0 HG13 VAL A 121 -4.809 -0.796 2.292 1.00 0.00 H new ATOM 0 HG21 VAL A 121 -3.140 1.475 3.377 1.00 0.00 H new ATOM 0 HG22 VAL A 121 -3.899 1.505 1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 121 -4.223 2.814 2.930 1.00 0.00 H new ATOM 978 N TYR A 122 -6.737 0.174 0.443 1.00 0.00 N ATOM 979 CA TYR A 122 -6.699 0.028 -1.013 1.00 0.00 C ATOM 980 C TYR A 122 -7.705 0.964 -1.691 1.00 0.00 C ATOM 981 O TYR A 122 -7.353 1.727 -2.598 1.00 0.00 O ATOM 982 CB TYR A 122 -6.998 -1.427 -1.417 1.00 0.00 C ATOM 983 CG TYR A 122 -7.097 -1.643 -2.912 1.00 0.00 C ATOM 984 CD1 TYR A 122 -5.962 -1.750 -3.694 1.00 0.00 C ATOM 985 CD2 TYR A 122 -8.338 -1.723 -3.542 1.00 0.00 C ATOM 986 CE1 TYR A 122 -6.056 -1.933 -5.054 1.00 0.00 C ATOM 987 CE2 TYR A 122 -8.437 -1.906 -4.901 1.00 0.00 C ATOM 988 CZ TYR A 122 -7.295 -2.010 -5.654 1.00 0.00 C ATOM 989 OH TYR A 122 -7.386 -2.202 -7.012 1.00 0.00 O ATOM 0 H TYR A 122 -7.050 -0.661 0.938 1.00 0.00 H new ATOM 0 HA TYR A 122 -5.696 0.296 -1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 122 -6.215 -2.072 -1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 122 -7.934 -1.737 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 122 -4.988 -1.689 -3.231 1.00 0.00 H new ATOM 0 HD2 TYR A 122 -9.238 -1.640 -2.952 1.00 0.00 H new ATOM 0 HE1 TYR A 122 -5.160 -2.016 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 122 -9.407 -1.967 -5.372 1.00 0.00 H new ATOM 0 HH TYR A 122 -8.329 -2.234 -7.275 1.00 0.00 H new ATOM 999 N ASN A 123 -8.946 0.901 -1.242 1.00 0.00 N ATOM 1000 CA ASN A 123 -10.028 1.682 -1.829 1.00 0.00 C ATOM 1001 C ASN A 123 -9.782 3.170 -1.580 1.00 0.00 C ATOM 1002 O ASN A 123 -10.126 4.012 -2.412 1.00 0.00 O ATOM 1003 CB ASN A 123 -11.390 1.221 -1.244 1.00 0.00 C ATOM 1004 CG ASN A 123 -12.646 1.664 -2.035 1.00 0.00 C ATOM 1005 OD1 ASN A 123 -13.651 0.937 -2.062 1.00 0.00 O ATOM 1006 ND2 ASN A 123 -12.626 2.823 -2.663 1.00 0.00 N ATOM 0 H ASN A 123 -9.235 0.310 -0.463 1.00 0.00 H new ATOM 0 HA ASN A 123 -10.057 1.521 -2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 123 -11.388 0.133 -1.181 1.00 0.00 H new ATOM 0 HB3 ASN A 123 -11.473 1.599 -0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 123 -13.446 3.136 -3.183 1.00 0.00 H new ATOM 0 HD22 ASN A 123 -11.790 3.407 -2.629 1.00 0.00 H new ATOM 1013 N GLY A 124 -9.167 3.483 -0.452 1.00 0.00 N ATOM 1014 CA GLY A 124 -8.836 4.856 -0.141 1.00 0.00 C ATOM 1015 C GLY A 124 -7.659 5.358 -0.968 1.00 0.00 C ATOM 1016 O GLY A 124 -7.584 6.541 -1.305 1.00 0.00 O ATOM 0 H GLY A 124 -8.889 2.806 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 124 -9.704 5.489 -0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 124 -8.597 4.941 0.919 1.00 0.00 H new ATOM 1020 N TYR A 125 -6.748 4.452 -1.284 1.00 0.00 N ATOM 1021 CA TYR A 125 -5.543 4.732 -2.074 1.00 0.00 C ATOM 1022 C TYR A 125 -5.893 5.202 -3.480 1.00 0.00 C ATOM 1023 O TYR A 125 -5.191 6.032 -4.046 1.00 0.00 O ATOM 1024 CB TYR A 125 -4.665 3.470 -2.105 1.00 0.00 C ATOM 1025 CG TYR A 125 -3.446 3.498 -3.005 1.00 0.00 C ATOM 1026 CD1 TYR A 125 -2.272 4.135 -2.629 1.00 0.00 C ATOM 1027 CD2 TYR A 125 -3.464 2.838 -4.214 1.00 0.00 C ATOM 1028 CE1 TYR A 125 -1.154 4.109 -3.444 1.00 0.00 C ATOM 1029 CE2 TYR A 125 -2.363 2.813 -5.023 1.00 0.00 C ATOM 1030 CZ TYR A 125 -1.214 3.441 -4.642 1.00 0.00 C ATOM 1031 OH TYR A 125 -0.125 3.406 -5.484 1.00 0.00 O ATOM 0 H TYR A 125 -6.820 3.476 -0.995 1.00 0.00 H new ATOM 0 HA TYR A 125 -4.988 5.545 -1.606 1.00 0.00 H new ATOM 0 HB2 TYR A 125 -4.330 3.266 -1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 125 -5.290 2.630 -2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 125 -2.230 4.659 -1.686 1.00 0.00 H new ATOM 0 HD2 TYR A 125 -4.364 2.331 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 125 -0.245 4.608 -3.141 1.00 0.00 H new ATOM 0 HE2 TYR A 125 -2.403 2.293 -5.969 1.00 0.00 H new ATOM 0 HH TYR A 125 -0.347 3.859 -6.324 1.00 0.00 H new ATOM 1041 N MET A 126 -7.014 4.704 -4.000 1.00 0.00 N ATOM 1042 CA MET A 126 -7.519 5.033 -5.354 1.00 0.00 C ATOM 1043 C MET A 126 -7.603 6.554 -5.592 1.00 0.00 C ATOM 1044 O MET A 126 -7.436 7.029 -6.714 1.00 0.00 O ATOM 1045 CB MET A 126 -8.901 4.383 -5.563 1.00 0.00 C ATOM 1046 CG MET A 126 -9.571 4.697 -6.902 1.00 0.00 C ATOM 1047 SD MET A 126 -8.614 4.136 -8.325 1.00 0.00 S ATOM 1048 CE MET A 126 -9.670 4.677 -9.666 1.00 0.00 C ATOM 0 H MET A 126 -7.613 4.051 -3.495 1.00 0.00 H new ATOM 0 HA MET A 126 -6.809 4.634 -6.079 1.00 0.00 H new ATOM 0 HB2 MET A 126 -8.794 3.302 -5.473 1.00 0.00 H new ATOM 0 HB3 MET A 126 -9.562 4.706 -4.759 1.00 0.00 H new ATOM 0 HG2 MET A 126 -10.555 4.229 -6.927 1.00 0.00 H new ATOM 0 HG3 MET A 126 -9.728 5.773 -6.979 1.00 0.00 H new ATOM 0 HE1 MET A 126 -9.217 4.404 -10.619 1.00 0.00 H new ATOM 0 HE2 MET A 126 -10.645 4.198 -9.577 1.00 0.00 H new ATOM 0 HE3 MET A 126 -9.792 5.759 -9.619 1.00 0.00 H new ATOM 1058 N THR A 127 -7.804 7.299 -4.520 1.00 0.00 N ATOM 1059 CA THR A 127 -7.921 8.746 -4.552 1.00 0.00 C ATOM 1060 C THR A 127 -6.663 9.427 -5.177 1.00 0.00 C ATOM 1061 O THR A 127 -6.752 10.516 -5.726 1.00 0.00 O ATOM 1062 CB THR A 127 -8.124 9.263 -3.111 1.00 0.00 C ATOM 1063 OG1 THR A 127 -9.117 8.445 -2.465 1.00 0.00 O ATOM 1064 CG2 THR A 127 -8.602 10.713 -3.103 1.00 0.00 C ATOM 0 H THR A 127 -7.892 6.907 -3.583 1.00 0.00 H new ATOM 0 HA THR A 127 -8.775 9.001 -5.180 1.00 0.00 H new ATOM 0 HB THR A 127 -7.170 9.212 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 127 -8.675 7.730 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 127 -8.735 11.047 -2.074 1.00 0.00 H new ATOM 0 HG22 THR A 127 -7.861 11.343 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 127 -9.551 10.786 -3.634 1.00 0.00 H new ATOM 1072 N TYR A 128 -5.507 8.746 -5.144 1.00 0.00 N ATOM 1073 CA TYR A 128 -4.275 9.353 -5.648 1.00 0.00 C ATOM 1074 C TYR A 128 -4.281 9.431 -7.184 1.00 0.00 C ATOM 1075 O TYR A 128 -3.577 10.235 -7.755 1.00 0.00 O ATOM 1076 CB TYR A 128 -3.005 8.611 -5.126 1.00 0.00 C ATOM 1077 CG TYR A 128 -2.508 7.405 -5.955 1.00 0.00 C ATOM 1078 CD1 TYR A 128 -3.369 6.405 -6.399 1.00 0.00 C ATOM 1079 CD2 TYR A 128 -1.155 7.278 -6.274 1.00 0.00 C ATOM 1080 CE1 TYR A 128 -2.908 5.332 -7.131 1.00 0.00 C ATOM 1081 CE2 TYR A 128 -0.694 6.206 -7.011 1.00 0.00 C ATOM 1082 CZ TYR A 128 -1.575 5.238 -7.439 1.00 0.00 C ATOM 1083 OH TYR A 128 -1.102 4.138 -8.135 1.00 0.00 O ATOM 0 H TYR A 128 -5.404 7.798 -4.782 1.00 0.00 H new ATOM 0 HA TYR A 128 -4.236 10.371 -5.260 1.00 0.00 H new ATOM 0 HB2 TYR A 128 -2.193 9.335 -5.060 1.00 0.00 H new ATOM 0 HB3 TYR A 128 -3.207 8.265 -4.112 1.00 0.00 H new ATOM 0 HD1 TYR A 128 -4.421 6.472 -6.165 1.00 0.00 H new ATOM 0 HD2 TYR A 128 -0.457 8.031 -5.939 1.00 0.00 H new ATOM 0 HE1 TYR A 128 -3.595 4.567 -7.461 1.00 0.00 H new ATOM 0 HE2 TYR A 128 0.356 6.126 -7.252 1.00 0.00 H new ATOM 0 HH TYR A 128 -0.136 4.228 -8.272 1.00 0.00 H new ATOM 1093 N ARG A 129 -5.164 8.643 -7.819 1.00 0.00 N ATOM 1094 CA ARG A 129 -5.237 8.509 -9.296 1.00 0.00 C ATOM 1095 C ARG A 129 -5.765 9.753 -9.993 1.00 0.00 C ATOM 1096 O ARG A 129 -5.910 9.770 -11.212 1.00 0.00 O ATOM 1097 CB ARG A 129 -6.074 7.281 -9.674 1.00 0.00 C ATOM 1098 CG ARG A 129 -5.375 5.960 -9.392 1.00 0.00 C ATOM 1099 CD ARG A 129 -4.642 5.408 -10.619 1.00 0.00 C ATOM 1100 NE ARG A 129 -3.764 6.380 -11.303 1.00 0.00 N ATOM 1101 CZ ARG A 129 -3.593 6.443 -12.635 1.00 0.00 C ATOM 1102 NH1 ARG A 129 -4.252 5.598 -13.442 1.00 0.00 N ATOM 1103 NH2 ARG A 129 -2.785 7.336 -13.159 1.00 0.00 N ATOM 0 H ARG A 129 -5.854 8.075 -7.326 1.00 0.00 H new ATOM 0 HA ARG A 129 -4.214 8.379 -9.647 1.00 0.00 H new ATOM 0 HB2 ARG A 129 -7.015 7.310 -9.125 1.00 0.00 H new ATOM 0 HB3 ARG A 129 -6.322 7.333 -10.734 1.00 0.00 H new ATOM 0 HG2 ARG A 129 -4.662 6.097 -8.579 1.00 0.00 H new ATOM 0 HG3 ARG A 129 -6.110 5.230 -9.053 1.00 0.00 H new ATOM 0 HD2 ARG A 129 -4.043 4.551 -10.312 1.00 0.00 H new ATOM 0 HD3 ARG A 129 -5.380 5.042 -11.332 1.00 0.00 H new ATOM 0 HE ARG A 129 -3.253 7.048 -10.726 1.00 0.00 H new ATOM 0 HH11 ARG A 129 -4.886 4.904 -13.046 1.00 0.00 H new ATOM 0 HH12 ARG A 129 -4.119 5.649 -14.452 1.00 0.00 H new ATOM 0 HH21 ARG A 129 -2.283 7.987 -12.555 1.00 0.00 H new ATOM 0 HH22 ARG A 129 -2.659 7.379 -14.170 1.00 0.00 H new ATOM 1117 N ASP A 130 -6.072 10.761 -9.216 1.00 0.00 N ATOM 1118 CA ASP A 130 -6.501 12.051 -9.742 1.00 0.00 C ATOM 1119 C ASP A 130 -5.260 12.892 -10.044 1.00 0.00 C ATOM 1120 O ASP A 130 -5.245 13.725 -10.946 1.00 0.00 O ATOM 1121 CB ASP A 130 -7.392 12.759 -8.703 1.00 0.00 C ATOM 1122 CG ASP A 130 -7.917 14.117 -9.157 1.00 0.00 C ATOM 1123 OD1 ASP A 130 -8.889 14.149 -9.938 1.00 0.00 O ATOM 1124 OD2 ASP A 130 -7.392 15.149 -8.682 1.00 0.00 O ATOM 0 H ASP A 130 -6.034 10.719 -8.198 1.00 0.00 H new ATOM 0 HA ASP A 130 -7.077 11.915 -10.657 1.00 0.00 H new ATOM 0 HB2 ASP A 130 -8.239 12.114 -8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 130 -6.824 12.890 -7.782 1.00 0.00 H new ATOM 1129 N TYR A 131 -4.181 12.604 -9.317 1.00 0.00 N ATOM 1130 CA TYR A 131 -2.948 13.364 -9.457 1.00 0.00 C ATOM 1131 C TYR A 131 -1.802 12.483 -9.943 1.00 0.00 C ATOM 1132 O TYR A 131 -0.864 12.967 -10.574 1.00 0.00 O ATOM 1133 CB TYR A 131 -2.561 14.013 -8.119 1.00 0.00 C ATOM 1134 CG TYR A 131 -3.641 14.888 -7.526 1.00 0.00 C ATOM 1135 CD1 TYR A 131 -3.952 16.117 -8.090 1.00 0.00 C ATOM 1136 CD2 TYR A 131 -4.354 14.478 -6.405 1.00 0.00 C ATOM 1137 CE1 TYR A 131 -4.945 16.911 -7.558 1.00 0.00 C ATOM 1138 CE2 TYR A 131 -5.347 15.269 -5.865 1.00 0.00 C ATOM 1139 CZ TYR A 131 -5.641 16.481 -6.447 1.00 0.00 C ATOM 1140 OH TYR A 131 -6.632 17.270 -5.921 1.00 0.00 O ATOM 0 H TYR A 131 -4.139 11.852 -8.629 1.00 0.00 H new ATOM 0 HA TYR A 131 -3.127 14.141 -10.200 1.00 0.00 H new ATOM 0 HB2 TYR A 131 -2.311 13.228 -7.405 1.00 0.00 H new ATOM 0 HB3 TYR A 131 -1.661 14.611 -8.264 1.00 0.00 H new ATOM 0 HD1 TYR A 131 -3.408 16.456 -8.959 1.00 0.00 H new ATOM 0 HD2 TYR A 131 -4.127 13.525 -5.950 1.00 0.00 H new ATOM 0 HE1 TYR A 131 -5.177 17.865 -8.008 1.00 0.00 H new ATOM 0 HE2 TYR A 131 -5.890 14.939 -4.992 1.00 0.00 H new ATOM 0 HH TYR A 131 -7.026 16.825 -5.142 1.00 0.00 H new ATOM 1150 N VAL A 132 -1.868 11.208 -9.618 1.00 0.00 N ATOM 1151 CA VAL A 132 -0.846 10.256 -9.977 1.00 0.00 C ATOM 1152 C VAL A 132 -1.493 9.124 -10.753 1.00 0.00 C ATOM 1153 O VAL A 132 -1.329 9.072 -11.968 1.00 0.00 O ATOM 1154 CB VAL A 132 -0.110 9.675 -8.731 1.00 0.00 C ATOM 1155 CG1 VAL A 132 1.022 8.741 -9.152 1.00 0.00 C ATOM 1156 CG2 VAL A 132 0.424 10.785 -7.830 1.00 0.00 C ATOM 1157 OXT VAL A 132 -2.234 8.302 -10.145 1.00 0.00 O ATOM 0 H VAL A 132 -2.642 10.803 -9.092 1.00 0.00 H new ATOM 0 HA VAL A 132 -0.100 10.772 -10.581 1.00 0.00 H new ATOM 0 HB VAL A 132 -0.839 9.100 -8.161 1.00 0.00 H new ATOM 0 HG11 VAL A 132 1.519 8.349 -8.265 1.00 0.00 H new ATOM 0 HG12 VAL A 132 0.614 7.915 -9.734 1.00 0.00 H new ATOM 0 HG13 VAL A 132 1.742 9.292 -9.758 1.00 0.00 H new ATOM 0 HG21 VAL A 132 0.931 10.344 -6.972 1.00 0.00 H new ATOM 0 HG22 VAL A 132 1.127 11.401 -8.390 1.00 0.00 H new ATOM 0 HG23 VAL A 132 -0.405 11.403 -7.484 1.00 0.00 H new