USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 50 MET CE :methyl 179:sc= 0 (180deg=-0.000979) USER MOD Single : B 53 ASN : amide:sc= -0.0332 K(o=-0.033,f=-0.91) USER MOD Single : B 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0 USER MOD Single : B 67 SER OG : rot 180:sc= 0 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.731 K(o=-0.73,f=-0.13) USER MOD Single : B 73 LYS NZ :NH3+ -160:sc= 1.24 (180deg=0.943) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -137:sc= -0.191 (180deg=-0.515) USER MOD Single : B 78 SER OG : rot -43:sc= 1.02 USER MOD Single : B 84 GLN : amide:sc= 0.5 K(o=0.5,f=-2.1!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= 0.661 K(o=0.66,f=-9.6!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 97 LYS NZ :NH3+ 143:sc= 2.1 (180deg=0.176) USER MOD Single : B 102 GLN : amide:sc= -1.82! C(o=-1.8!,f=-2.2!) USER MOD Single : B 103 SER OG : rot 77:sc= 0.368 USER MOD Single : B 107 THR OG1 : rot 85:sc= 0.0314 USER MOD Single : B 110 ASN : amide:sc= -1.35 K(o=-1.3,f=-0.067) USER MOD Single : B 112 HIS : no HE2:sc= 0.298 K(o=0.3,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.172 3.232 13.483 1.00 0.00 N ATOM 72 CA PRO B 48 -3.988 4.447 14.260 1.00 0.00 C ATOM 73 C PRO B 48 -5.139 5.432 14.058 1.00 0.00 C ATOM 74 O PRO B 48 -5.264 6.394 14.813 1.00 0.00 O ATOM 75 CB PRO B 48 -2.671 5.034 13.749 1.00 0.00 C ATOM 76 CG PRO B 48 -2.630 4.591 12.287 1.00 0.00 C ATOM 77 CD PRO B 48 -3.308 3.221 12.317 1.00 0.00 C ATOM 0 HA PRO B 48 -3.968 4.241 15.330 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.653 6.120 13.841 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.817 4.653 14.309 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.161 5.289 11.640 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.608 4.526 11.915 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -3.882 3.049 11.407 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.570 2.421 12.385 1.00 0.00 H new ATOM 85 N VAL B 49 -5.981 5.200 13.045 1.00 0.00 N ATOM 86 CA VAL B 49 -7.097 6.083 12.745 1.00 0.00 C ATOM 87 C VAL B 49 -8.106 6.076 13.886 1.00 0.00 C ATOM 88 O VAL B 49 -8.465 7.131 14.402 1.00 0.00 O ATOM 89 CB VAL B 49 -7.773 5.654 11.438 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.953 6.578 11.145 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.778 5.734 10.279 1.00 0.00 C ATOM 0 H VAL B 49 -5.903 4.399 12.418 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.715 7.097 12.628 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.122 4.627 11.544 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.433 6.272 10.215 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.673 6.519 11.961 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.597 7.604 11.049 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.269 5.427 9.356 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.421 6.759 10.176 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.934 5.074 10.478 1.00 0.00 H new ATOM 101 N MET B 50 -8.566 4.886 14.281 1.00 0.00 N ATOM 102 CA MET B 50 -9.614 4.788 15.281 1.00 0.00 C ATOM 103 C MET B 50 -9.091 5.106 16.682 1.00 0.00 C ATOM 104 O MET B 50 -9.792 5.764 17.446 1.00 0.00 O ATOM 105 CB MET B 50 -10.261 3.403 15.213 1.00 0.00 C ATOM 106 CG MET B 50 -11.501 3.338 16.107 1.00 0.00 C ATOM 107 SD MET B 50 -12.790 4.566 15.745 1.00 0.00 S ATOM 108 CE MET B 50 -13.399 3.953 14.152 1.00 0.00 C ATOM 0 H MET B 50 -8.230 3.991 13.925 1.00 0.00 H new ATOM 0 HA MET B 50 -10.376 5.536 15.063 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.537 3.176 14.183 1.00 0.00 H new ATOM 0 HB3 MET B 50 -9.542 2.645 15.525 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.937 2.343 16.022 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.187 3.461 17.144 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.210 4.592 13.802 1.00 0.00 H new ATOM 0 HE2 MET B 50 -12.588 3.965 13.424 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.766 2.933 14.271 1.00 0.00 H new ATOM 118 N ILE B 51 -7.880 4.662 17.045 1.00 0.00 N ATOM 119 CA ILE B 51 -7.368 4.972 18.377 1.00 0.00 C ATOM 120 C ILE B 51 -7.240 6.478 18.567 1.00 0.00 C ATOM 121 O ILE B 51 -7.520 6.977 19.654 1.00 0.00 O ATOM 122 CB ILE B 51 -6.034 4.279 18.676 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.048 4.373 17.513 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.309 2.829 19.071 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.681 3.822 17.927 1.00 0.00 C ATOM 0 H ILE B 51 -7.259 4.107 16.456 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.095 4.582 19.090 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.553 4.797 19.506 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.429 3.814 16.659 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -4.948 5.411 17.196 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.367 2.326 19.286 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -6.943 2.807 19.958 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -6.814 2.318 18.251 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -2.990 3.896 17.088 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.295 4.400 18.767 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.784 2.778 18.222 1.00 0.00 H new ATOM 137 N LEU B 52 -6.824 7.213 17.531 1.00 0.00 N ATOM 138 CA LEU B 52 -6.790 8.663 17.616 1.00 0.00 C ATOM 139 C LEU B 52 -8.211 9.149 17.891 1.00 0.00 C ATOM 140 O LEU B 52 -8.450 9.915 18.823 1.00 0.00 O ATOM 141 CB LEU B 52 -6.224 9.225 16.305 1.00 0.00 C ATOM 142 CG LEU B 52 -5.864 10.714 16.369 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.146 11.090 15.078 1.00 0.00 C ATOM 144 CD2 LEU B 52 -7.084 11.627 16.486 1.00 0.00 C ATOM 0 H LEU B 52 -6.512 6.828 16.639 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.145 9.009 18.424 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.334 8.658 16.033 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.955 9.072 15.511 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.249 10.853 17.258 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.881 12.147 15.104 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -4.241 10.491 14.977 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.802 10.901 14.228 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.758 12.666 16.527 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.731 11.483 15.620 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.635 11.384 17.395 1.00 0.00 H new ATOM 156 N ASN B 53 -9.152 8.692 17.062 1.00 0.00 N ATOM 157 CA ASN B 53 -10.552 9.071 17.130 1.00 0.00 C ATOM 158 C ASN B 53 -11.249 8.569 18.403 1.00 0.00 C ATOM 159 O ASN B 53 -12.418 8.885 18.620 1.00 0.00 O ATOM 160 CB ASN B 53 -11.233 8.538 15.866 1.00 0.00 C ATOM 161 CG ASN B 53 -12.525 9.274 15.556 1.00 0.00 C ATOM 162 OD1 ASN B 53 -12.624 10.482 15.744 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.529 8.547 15.075 1.00 0.00 N ATOM 0 H ASN B 53 -8.950 8.033 16.310 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.628 10.157 17.180 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.551 8.633 15.021 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.443 7.475 15.989 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.419 8.992 14.849 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.410 7.544 14.932 1.00 0.00 H new ATOM 170 N GLU B 54 -10.553 7.793 19.246 1.00 0.00 N ATOM 171 CA GLU B 54 -11.092 7.315 20.516 1.00 0.00 C ATOM 172 C GLU B 54 -10.433 8.026 21.692 1.00 0.00 C ATOM 173 O GLU B 54 -10.973 8.025 22.796 1.00 0.00 O ATOM 174 CB GLU B 54 -10.817 5.818 20.681 1.00 0.00 C ATOM 175 CG GLU B 54 -11.767 4.940 19.875 1.00 0.00 C ATOM 176 CD GLU B 54 -11.472 3.468 20.161 1.00 0.00 C ATOM 177 OE1 GLU B 54 -10.626 2.892 19.441 1.00 0.00 O ATOM 178 OE2 GLU B 54 -12.096 2.926 21.102 1.00 0.00 O ATOM 0 H GLU B 54 -9.599 7.482 19.061 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.163 7.516 20.506 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.792 5.608 20.376 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.896 5.555 21.736 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.800 5.171 20.134 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.652 5.144 18.810 1.00 0.00 H new ATOM 185 N LEU B 55 -9.269 8.635 21.459 1.00 0.00 N ATOM 186 CA LEU B 55 -8.496 9.265 22.515 1.00 0.00 C ATOM 187 C LEU B 55 -8.697 10.777 22.498 1.00 0.00 C ATOM 188 O LEU B 55 -8.743 11.409 23.553 1.00 0.00 O ATOM 189 CB LEU B 55 -7.031 8.883 22.297 1.00 0.00 C ATOM 190 CG LEU B 55 -6.261 8.642 23.597 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.085 7.714 23.286 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.746 9.950 24.191 1.00 0.00 C ATOM 0 H LEU B 55 -8.842 8.702 20.535 1.00 0.00 H new ATOM 0 HA LEU B 55 -8.823 8.922 23.496 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.986 7.982 21.686 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -6.538 9.675 21.734 1.00 0.00 H new ATOM 0 HG LEU B 55 -6.928 8.190 24.331 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.519 7.526 24.198 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.461 6.770 22.891 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.436 8.184 22.547 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.204 9.742 25.113 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.078 10.435 23.479 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.588 10.609 24.405 1.00 0.00 H new ATOM 204 N ARG B 56 -8.818 11.362 21.301 1.00 0.00 N ATOM 205 CA ARG B 56 -9.070 12.786 21.152 1.00 0.00 C ATOM 206 C ARG B 56 -9.701 13.085 19.789 1.00 0.00 C ATOM 207 O ARG B 56 -9.008 13.521 18.871 1.00 0.00 O ATOM 208 CB ARG B 56 -7.756 13.556 21.340 1.00 0.00 C ATOM 209 CG ARG B 56 -7.971 15.073 21.392 1.00 0.00 C ATOM 210 CD ARG B 56 -8.894 15.483 22.541 1.00 0.00 C ATOM 211 NE ARG B 56 -8.396 14.998 23.834 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.560 15.671 24.631 1.00 0.00 C ATOM 213 NH1 ARG B 56 -7.106 16.874 24.287 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.174 15.134 25.785 1.00 0.00 N ATOM 0 H ARG B 56 -8.743 10.858 20.417 1.00 0.00 H new ATOM 0 HA ARG B 56 -9.778 13.110 21.915 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.274 13.228 22.261 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -7.077 13.316 20.522 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.008 15.572 21.505 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -8.396 15.411 20.447 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -8.981 16.569 22.568 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -9.894 15.087 22.364 1.00 0.00 H new ATOM 0 HE ARG B 56 -8.711 14.080 24.147 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -7.396 17.295 23.404 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -6.469 17.375 24.906 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -7.516 14.213 26.058 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -6.536 15.644 26.397 1.00 0.00 H new ATOM 228 N PRO B 57 -11.013 12.858 19.641 1.00 0.00 N ATOM 229 CA PRO B 57 -11.753 13.222 18.446 1.00 0.00 C ATOM 230 C PRO B 57 -11.930 14.740 18.398 1.00 0.00 C ATOM 231 O PRO B 57 -11.482 15.444 19.304 1.00 0.00 O ATOM 232 CB PRO B 57 -13.093 12.497 18.579 1.00 0.00 C ATOM 233 CG PRO B 57 -13.301 12.440 20.089 1.00 0.00 C ATOM 234 CD PRO B 57 -11.884 12.237 20.622 1.00 0.00 C ATOM 0 HA PRO B 57 -11.246 12.940 17.523 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.897 13.039 18.081 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.059 11.501 18.138 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -13.748 13.358 20.470 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.961 11.621 20.375 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.763 12.697 21.603 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.655 11.178 20.737 1.00 0.00 H new ATOM 242 N GLY B 58 -12.581 15.256 17.351 1.00 0.00 N ATOM 243 CA GLY B 58 -12.803 16.690 17.232 1.00 0.00 C ATOM 244 C GLY B 58 -11.768 17.346 16.325 1.00 0.00 C ATOM 245 O GLY B 58 -11.206 18.385 16.666 1.00 0.00 O ATOM 0 H GLY B 58 -12.959 14.703 16.582 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -13.802 16.872 16.836 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -12.764 17.148 18.220 1.00 0.00 H new ATOM 249 N LEU B 59 -11.522 16.731 15.168 1.00 0.00 N ATOM 250 CA LEU B 59 -10.530 17.166 14.199 1.00 0.00 C ATOM 251 C LEU B 59 -11.181 17.311 12.829 1.00 0.00 C ATOM 252 O LEU B 59 -12.399 17.190 12.703 1.00 0.00 O ATOM 253 CB LEU B 59 -9.378 16.159 14.170 1.00 0.00 C ATOM 254 CG LEU B 59 -9.842 14.710 14.290 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.777 14.321 13.149 1.00 0.00 C ATOM 256 CD2 LEU B 59 -8.591 13.849 14.215 1.00 0.00 C ATOM 0 H LEU B 59 -12.025 15.893 14.876 1.00 0.00 H new ATOM 0 HA LEU B 59 -10.127 18.138 14.482 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -8.822 16.280 13.240 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -8.689 16.382 14.985 1.00 0.00 H new ATOM 0 HG LEU B 59 -10.389 14.574 15.223 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -11.086 13.283 13.269 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -11.656 14.965 13.164 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -10.258 14.437 12.198 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.867 12.798 14.296 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -8.089 14.019 13.263 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.919 14.112 15.032 1.00 0.00 H new ATOM 268 N LYS B 60 -10.367 17.570 11.803 1.00 0.00 N ATOM 269 CA LYS B 60 -10.854 17.717 10.441 1.00 0.00 C ATOM 270 C LYS B 60 -9.875 17.125 9.431 1.00 0.00 C ATOM 271 O LYS B 60 -8.832 17.721 9.166 1.00 0.00 O ATOM 272 CB LYS B 60 -11.073 19.199 10.134 1.00 0.00 C ATOM 273 CG LYS B 60 -12.172 19.812 11.006 1.00 0.00 C ATOM 274 CD LYS B 60 -12.193 21.329 10.843 1.00 0.00 C ATOM 275 CE LYS B 60 -10.893 21.902 11.406 1.00 0.00 C ATOM 276 NZ LYS B 60 -10.887 23.375 11.347 1.00 0.00 N ATOM 0 H LYS B 60 -9.358 17.682 11.898 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.796 17.174 10.357 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -10.141 19.743 10.291 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -11.337 19.316 9.083 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -13.140 19.396 10.728 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -12.002 19.554 12.051 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -12.298 21.594 9.791 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -13.050 21.753 11.366 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.767 21.577 12.439 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -10.046 21.510 10.843 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -9.992 23.734 11.736 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -10.983 23.683 10.358 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -11.682 23.748 11.905 1.00 0.00 H new ATOM 290 N TYR B 61 -10.195 15.960 8.864 1.00 0.00 N ATOM 291 CA TYR B 61 -9.379 15.383 7.803 1.00 0.00 C ATOM 292 C TYR B 61 -9.723 16.005 6.458 1.00 0.00 C ATOM 293 O TYR B 61 -10.843 16.465 6.234 1.00 0.00 O ATOM 294 CB TYR B 61 -9.588 13.870 7.738 1.00 0.00 C ATOM 295 CG TYR B 61 -8.880 13.123 8.844 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.423 13.108 10.135 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.677 12.452 8.581 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.761 12.434 11.169 1.00 0.00 C ATOM 299 CE2 TYR B 61 -7.024 11.746 9.601 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.566 11.737 10.903 1.00 0.00 C ATOM 301 OH TYR B 61 -6.938 11.057 11.902 1.00 0.00 O ATOM 0 H TYR B 61 -11.009 15.403 9.122 1.00 0.00 H new ATOM 0 HA TYR B 61 -8.333 15.593 8.028 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.655 13.655 7.788 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -9.234 13.502 6.775 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -10.354 13.617 10.334 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -7.252 12.479 7.589 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -9.167 12.449 12.170 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -6.110 11.211 9.391 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.601 10.743 12.551 1.00 0.00 H new ATOM 311 N ASP B 62 -8.734 16.008 5.563 1.00 0.00 N ATOM 312 CA ASP B 62 -8.888 16.473 4.195 1.00 0.00 C ATOM 313 C ASP B 62 -8.091 15.581 3.249 1.00 0.00 C ATOM 314 O ASP B 62 -6.864 15.580 3.279 1.00 0.00 O ATOM 315 CB ASP B 62 -8.439 17.930 4.073 1.00 0.00 C ATOM 316 CG ASP B 62 -9.420 18.884 4.749 1.00 0.00 C ATOM 317 OD1 ASP B 62 -10.504 19.102 4.165 1.00 0.00 O ATOM 318 OD2 ASP B 62 -9.079 19.387 5.843 1.00 0.00 O ATOM 0 H ASP B 62 -7.792 15.681 5.777 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.941 16.419 3.919 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -7.452 18.045 4.522 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -8.343 18.194 3.020 1.00 0.00 H new ATOM 323 N PHE B 63 -8.789 14.816 2.406 1.00 0.00 N ATOM 324 CA PHE B 63 -8.164 14.000 1.375 1.00 0.00 C ATOM 325 C PHE B 63 -7.544 14.897 0.306 1.00 0.00 C ATOM 326 O PHE B 63 -8.052 15.985 0.037 1.00 0.00 O ATOM 327 CB PHE B 63 -9.246 13.117 0.756 1.00 0.00 C ATOM 328 CG PHE B 63 -8.853 12.435 -0.536 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.239 11.174 -0.518 1.00 0.00 C ATOM 330 CD2 PHE B 63 -9.108 13.067 -1.762 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.884 10.548 -1.719 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.751 12.441 -2.964 1.00 0.00 C ATOM 333 CZ PHE B 63 -8.140 11.181 -2.943 1.00 0.00 C ATOM 0 H PHE B 63 -9.807 14.748 2.424 1.00 0.00 H new ATOM 0 HA PHE B 63 -7.374 13.384 1.804 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -9.529 12.354 1.481 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -10.131 13.727 0.573 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -8.040 10.685 0.424 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.580 14.038 -1.780 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.412 9.577 -1.702 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.947 12.930 -3.907 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.866 10.698 -3.869 1.00 0.00 H new ATOM 343 N LEU B 64 -6.446 14.436 -0.301 1.00 0.00 N ATOM 344 CA LEU B 64 -5.762 15.143 -1.373 1.00 0.00 C ATOM 345 C LEU B 64 -5.519 14.202 -2.557 1.00 0.00 C ATOM 346 O LEU B 64 -5.510 12.976 -2.416 1.00 0.00 O ATOM 347 CB LEU B 64 -4.435 15.739 -0.881 1.00 0.00 C ATOM 348 CG LEU B 64 -4.518 17.091 -0.159 1.00 0.00 C ATOM 349 CD1 LEU B 64 -5.489 18.070 -0.815 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.922 16.919 1.299 1.00 0.00 C ATOM 0 H LEU B 64 -6.007 13.549 -0.054 1.00 0.00 H new ATOM 0 HA LEU B 64 -6.399 15.964 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.967 15.021 -0.208 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -3.772 15.850 -1.739 1.00 0.00 H new ATOM 0 HG LEU B 64 -3.514 17.509 -0.227 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -5.498 19.004 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -5.172 18.265 -1.840 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -6.491 17.640 -0.821 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.971 17.896 1.781 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.899 16.439 1.352 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -4.185 16.299 1.810 1.00 0.00 H new ATOM 362 N SER B 65 -5.325 14.830 -3.723 1.00 0.00 N ATOM 363 CA SER B 65 -5.298 14.232 -5.053 1.00 0.00 C ATOM 364 C SER B 65 -4.355 13.043 -5.217 1.00 0.00 C ATOM 365 O SER B 65 -3.589 12.692 -4.322 1.00 0.00 O ATOM 366 CB SER B 65 -4.952 15.318 -6.074 1.00 0.00 C ATOM 367 OG SER B 65 -5.859 16.394 -5.956 1.00 0.00 O ATOM 0 H SER B 65 -5.173 15.838 -3.759 1.00 0.00 H new ATOM 0 HA SER B 65 -6.294 13.821 -5.219 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.933 15.670 -5.912 1.00 0.00 H new ATOM 0 HB3 SER B 65 -4.991 14.907 -7.083 1.00 0.00 H new ATOM 0 HG SER B 65 -5.632 17.087 -6.611 1.00 0.00 H new ATOM 373 N GLU B 66 -4.426 12.420 -6.396 1.00 0.00 N ATOM 374 CA GLU B 66 -3.710 11.197 -6.714 1.00 0.00 C ATOM 375 C GLU B 66 -2.974 11.278 -8.053 1.00 0.00 C ATOM 376 O GLU B 66 -3.117 12.239 -8.806 1.00 0.00 O ATOM 377 CB GLU B 66 -4.696 10.022 -6.712 1.00 0.00 C ATOM 378 CG GLU B 66 -6.069 10.340 -7.317 1.00 0.00 C ATOM 379 CD GLU B 66 -5.986 11.004 -8.691 1.00 0.00 C ATOM 380 OE1 GLU B 66 -5.681 10.280 -9.663 1.00 0.00 O ATOM 381 OE2 GLU B 66 -6.230 12.230 -8.755 1.00 0.00 O ATOM 0 H GLU B 66 -4.997 12.765 -7.168 1.00 0.00 H new ATOM 0 HA GLU B 66 -2.947 11.047 -5.951 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -4.254 9.193 -7.264 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -4.835 9.683 -5.685 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -6.643 9.418 -7.401 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -6.615 10.994 -6.637 1.00 0.00 H new ATOM 388 N SER B 67 -2.182 10.240 -8.334 1.00 0.00 N ATOM 389 CA SER B 67 -1.456 10.067 -9.583 1.00 0.00 C ATOM 390 C SER B 67 -1.109 8.588 -9.752 1.00 0.00 C ATOM 391 O SER B 67 -1.260 7.808 -8.812 1.00 0.00 O ATOM 392 CB SER B 67 -0.180 10.912 -9.560 1.00 0.00 C ATOM 393 OG SER B 67 0.641 10.547 -8.467 1.00 0.00 O ATOM 0 H SER B 67 -2.027 9.477 -7.675 1.00 0.00 H new ATOM 0 HA SER B 67 -2.073 10.393 -10.421 1.00 0.00 H new ATOM 0 HB2 SER B 67 0.367 10.779 -10.493 1.00 0.00 H new ATOM 0 HB3 SER B 67 -0.439 11.969 -9.490 1.00 0.00 H new ATOM 0 HG SER B 67 1.453 11.096 -8.470 1.00 0.00 H new ATOM 399 N GLY B 68 -0.645 8.194 -10.943 1.00 0.00 N ATOM 400 CA GLY B 68 -0.243 6.819 -11.208 1.00 0.00 C ATOM 401 C GLY B 68 -0.819 6.283 -12.515 1.00 0.00 C ATOM 402 O GLY B 68 -1.464 7.010 -13.270 1.00 0.00 O ATOM 0 H GLY B 68 -0.540 8.819 -11.742 1.00 0.00 H new ATOM 0 HA2 GLY B 68 0.845 6.763 -11.244 1.00 0.00 H new ATOM 0 HA3 GLY B 68 -0.568 6.184 -10.384 1.00 0.00 H new ATOM 406 N GLU B 69 -0.575 4.993 -12.770 1.00 0.00 N ATOM 407 CA GLU B 69 -0.969 4.305 -13.994 1.00 0.00 C ATOM 408 C GLU B 69 -1.824 3.069 -13.695 1.00 0.00 C ATOM 409 O GLU B 69 -1.931 2.175 -14.533 1.00 0.00 O ATOM 410 CB GLU B 69 0.291 3.923 -14.779 1.00 0.00 C ATOM 411 CG GLU B 69 1.112 5.149 -15.191 1.00 0.00 C ATOM 412 CD GLU B 69 0.335 6.089 -16.114 1.00 0.00 C ATOM 413 OE1 GLU B 69 -0.417 5.577 -16.974 1.00 0.00 O ATOM 414 OE2 GLU B 69 0.501 7.319 -15.953 1.00 0.00 O ATOM 0 H GLU B 69 -0.085 4.387 -12.111 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.583 4.976 -14.594 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.909 3.262 -14.171 1.00 0.00 H new ATOM 0 HB3 GLU B 69 0.006 3.363 -15.670 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.420 5.693 -14.298 1.00 0.00 H new ATOM 0 HG3 GLU B 69 2.022 4.821 -15.694 1.00 0.00 H new ATOM 421 N SER B 70 -2.428 3.023 -12.501 1.00 0.00 N ATOM 422 CA SER B 70 -3.300 1.952 -12.014 1.00 0.00 C ATOM 423 C SER B 70 -2.528 0.727 -11.522 1.00 0.00 C ATOM 424 O SER B 70 -3.143 -0.228 -11.052 1.00 0.00 O ATOM 425 CB SER B 70 -4.352 1.559 -13.055 1.00 0.00 C ATOM 426 OG SER B 70 -5.085 2.698 -13.458 1.00 0.00 O ATOM 0 H SER B 70 -2.315 3.770 -11.816 1.00 0.00 H new ATOM 0 HA SER B 70 -3.819 2.362 -11.147 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.868 1.104 -13.919 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.027 0.812 -12.637 1.00 0.00 H new ATOM 0 HG SER B 70 -5.754 2.437 -14.125 1.00 0.00 H new ATOM 432 N HIS B 71 -1.196 0.740 -11.621 1.00 0.00 N ATOM 433 CA HIS B 71 -0.347 -0.315 -11.075 1.00 0.00 C ATOM 434 C HIS B 71 0.725 0.279 -10.155 1.00 0.00 C ATOM 435 O HIS B 71 1.538 -0.446 -9.584 1.00 0.00 O ATOM 436 CB HIS B 71 0.265 -1.132 -12.211 1.00 0.00 C ATOM 437 CG HIS B 71 1.158 -0.323 -13.113 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.770 0.320 -14.267 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.497 -0.096 -12.939 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.859 0.918 -14.779 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.936 0.696 -14.005 1.00 0.00 N ATOM 0 H HIS B 71 -0.677 1.486 -12.084 1.00 0.00 H new ATOM 0 HA HIS B 71 -0.954 -0.988 -10.470 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.839 -1.957 -11.788 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.536 -1.573 -12.805 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.105 -0.463 -12.125 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.868 1.499 -15.690 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.884 1.037 -14.164 1.00 0.00 H new ATOM 449 N ALA B 72 0.712 1.608 -10.022 1.00 0.00 N ATOM 450 CA ALA B 72 1.588 2.374 -9.152 1.00 0.00 C ATOM 451 C ALA B 72 0.791 3.507 -8.500 1.00 0.00 C ATOM 452 O ALA B 72 1.366 4.433 -7.931 1.00 0.00 O ATOM 453 CB ALA B 72 2.759 2.915 -9.975 1.00 0.00 C ATOM 0 H ALA B 72 0.062 2.197 -10.542 1.00 0.00 H new ATOM 0 HA ALA B 72 1.988 1.742 -8.359 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.422 3.491 -9.330 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.311 2.083 -10.412 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.379 3.556 -10.770 1.00 0.00 H new ATOM 459 N LYS B 73 -0.543 3.424 -8.593 1.00 0.00 N ATOM 460 CA LYS B 73 -1.469 4.447 -8.129 1.00 0.00 C ATOM 461 C LYS B 73 -1.219 4.792 -6.663 1.00 0.00 C ATOM 462 O LYS B 73 -0.969 3.906 -5.848 1.00 0.00 O ATOM 463 CB LYS B 73 -2.897 3.929 -8.329 1.00 0.00 C ATOM 464 CG LYS B 73 -3.936 5.049 -8.225 1.00 0.00 C ATOM 465 CD LYS B 73 -3.965 5.886 -9.503 1.00 0.00 C ATOM 466 CE LYS B 73 -4.934 7.058 -9.340 1.00 0.00 C ATOM 467 NZ LYS B 73 -5.025 7.840 -10.586 1.00 0.00 N ATOM 0 H LYS B 73 -1.013 2.618 -9.006 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.321 5.362 -8.703 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.976 3.452 -9.306 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -3.113 3.165 -7.583 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.922 4.620 -8.044 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.704 5.687 -7.372 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.965 6.259 -9.726 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -4.270 5.266 -10.346 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -5.921 6.684 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -4.600 7.701 -8.526 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -5.396 8.788 -10.374 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -4.080 7.925 -11.012 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -5.663 7.359 -11.252 1.00 0.00 H new ATOM 481 N SER B 74 -1.287 6.086 -6.338 1.00 0.00 N ATOM 482 CA SER B 74 -1.134 6.570 -4.975 1.00 0.00 C ATOM 483 C SER B 74 -2.107 7.715 -4.714 1.00 0.00 C ATOM 484 O SER B 74 -2.585 8.352 -5.648 1.00 0.00 O ATOM 485 CB SER B 74 0.303 7.041 -4.743 1.00 0.00 C ATOM 486 OG SER B 74 1.205 5.965 -4.895 1.00 0.00 O ATOM 0 H SER B 74 -1.451 6.826 -7.021 1.00 0.00 H new ATOM 0 HA SER B 74 -1.354 5.755 -4.285 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.551 7.834 -5.449 1.00 0.00 H new ATOM 0 HB3 SER B 74 0.397 7.464 -3.743 1.00 0.00 H new ATOM 0 HG SER B 74 2.120 6.282 -4.745 1.00 0.00 H new ATOM 492 N PHE B 75 -2.390 7.966 -3.434 1.00 0.00 N ATOM 493 CA PHE B 75 -3.334 8.971 -2.968 1.00 0.00 C ATOM 494 C PHE B 75 -2.764 9.622 -1.716 1.00 0.00 C ATOM 495 O PHE B 75 -1.735 9.172 -1.213 1.00 0.00 O ATOM 496 CB PHE B 75 -4.670 8.299 -2.639 1.00 0.00 C ATOM 497 CG PHE B 75 -5.203 7.419 -3.746 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.670 6.134 -3.932 1.00 0.00 C ATOM 499 CD2 PHE B 75 -6.224 7.881 -4.588 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.130 5.326 -4.977 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.685 7.072 -5.635 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.132 5.800 -5.834 1.00 0.00 C ATOM 0 H PHE B 75 -1.949 7.454 -2.670 1.00 0.00 H new ATOM 0 HA PHE B 75 -3.496 9.725 -3.739 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.551 7.699 -1.737 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -5.407 9.070 -2.414 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.902 5.768 -3.266 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.655 8.859 -4.430 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.714 4.340 -5.123 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.467 7.429 -6.289 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.479 5.183 -6.650 1.00 0.00 H new ATOM 512 N VAL B 76 -3.405 10.672 -1.194 1.00 0.00 N ATOM 513 CA VAL B 76 -2.920 11.226 0.060 1.00 0.00 C ATOM 514 C VAL B 76 -4.060 11.787 0.899 1.00 0.00 C ATOM 515 O VAL B 76 -5.133 12.106 0.393 1.00 0.00 O ATOM 516 CB VAL B 76 -1.793 12.238 -0.221 1.00 0.00 C ATOM 517 CG1 VAL B 76 -2.063 13.076 -1.466 1.00 0.00 C ATOM 518 CG2 VAL B 76 -1.507 13.178 0.950 1.00 0.00 C ATOM 0 H VAL B 76 -4.220 11.132 -1.600 1.00 0.00 H new ATOM 0 HA VAL B 76 -2.488 10.432 0.669 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.911 11.618 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -1.240 13.774 -1.621 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -2.152 12.421 -2.333 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.991 13.633 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.703 13.862 0.679 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -2.405 13.749 1.186 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -1.209 12.594 1.821 1.00 0.00 H new ATOM 528 N MET B 77 -3.804 11.902 2.202 1.00 0.00 N ATOM 529 CA MET B 77 -4.699 12.506 3.169 1.00 0.00 C ATOM 530 C MET B 77 -3.924 13.576 3.920 1.00 0.00 C ATOM 531 O MET B 77 -2.697 13.531 4.004 1.00 0.00 O ATOM 532 CB MET B 77 -5.157 11.458 4.191 1.00 0.00 C ATOM 533 CG MET B 77 -6.093 10.398 3.617 1.00 0.00 C ATOM 534 SD MET B 77 -7.677 11.018 3.004 1.00 0.00 S ATOM 535 CE MET B 77 -8.355 11.741 4.521 1.00 0.00 C ATOM 0 H MET B 77 -2.937 11.564 2.620 1.00 0.00 H new ATOM 0 HA MET B 77 -5.565 12.920 2.653 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.279 10.965 4.609 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.660 11.964 5.015 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.581 9.888 2.801 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.287 9.652 4.388 1.00 0.00 H new ATOM 0 HE1 MET B 77 -9.410 11.480 4.609 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.812 11.353 5.383 1.00 0.00 H new ATOM 0 HE3 MET B 77 -8.251 12.825 4.485 1.00 0.00 H new ATOM 545 N SER B 78 -4.654 14.541 4.467 1.00 0.00 N ATOM 546 CA SER B 78 -4.114 15.497 5.411 1.00 0.00 C ATOM 547 C SER B 78 -5.097 15.631 6.562 1.00 0.00 C ATOM 548 O SER B 78 -6.218 15.128 6.483 1.00 0.00 O ATOM 549 CB SER B 78 -3.851 16.838 4.729 1.00 0.00 C ATOM 550 OG SER B 78 -5.068 17.430 4.335 1.00 0.00 O ATOM 0 H SER B 78 -5.644 14.678 4.263 1.00 0.00 H new ATOM 0 HA SER B 78 -3.155 15.151 5.797 1.00 0.00 H new ATOM 0 HB2 SER B 78 -3.318 17.502 5.410 1.00 0.00 H new ATOM 0 HB3 SER B 78 -3.210 16.693 3.859 1.00 0.00 H new ATOM 0 HG SER B 78 -5.651 16.748 3.941 1.00 0.00 H new ATOM 556 N VAL B 79 -4.692 16.305 7.638 1.00 0.00 N ATOM 557 CA VAL B 79 -5.580 16.494 8.773 1.00 0.00 C ATOM 558 C VAL B 79 -5.308 17.838 9.423 1.00 0.00 C ATOM 559 O VAL B 79 -4.230 18.408 9.264 1.00 0.00 O ATOM 560 CB VAL B 79 -5.387 15.387 9.822 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.690 15.152 10.583 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.842 14.074 9.267 1.00 0.00 C ATOM 0 H VAL B 79 -3.767 16.722 7.743 1.00 0.00 H new ATOM 0 HA VAL B 79 -6.605 16.454 8.404 1.00 0.00 H new ATOM 0 HB VAL B 79 -4.616 15.752 10.501 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -6.542 14.366 11.324 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.989 16.072 11.085 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -7.470 14.850 9.884 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.738 13.352 10.077 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -5.530 13.682 8.518 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.868 14.249 8.810 1.00 0.00 H new ATOM 572 N VAL B 80 -6.300 18.339 10.157 1.00 0.00 N ATOM 573 CA VAL B 80 -6.161 19.504 11.005 1.00 0.00 C ATOM 574 C VAL B 80 -6.759 19.156 12.354 1.00 0.00 C ATOM 575 O VAL B 80 -7.973 19.013 12.493 1.00 0.00 O ATOM 576 CB VAL B 80 -6.838 20.737 10.408 1.00 0.00 C ATOM 577 CG1 VAL B 80 -6.670 21.912 11.375 1.00 0.00 C ATOM 578 CG2 VAL B 80 -6.207 21.110 9.067 1.00 0.00 C ATOM 0 H VAL B 80 -7.236 17.934 10.174 1.00 0.00 H new ATOM 0 HA VAL B 80 -5.106 19.761 11.103 1.00 0.00 H new ATOM 0 HB VAL B 80 -7.893 20.513 10.250 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -7.150 22.798 10.958 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -7.132 21.665 12.331 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -5.609 22.111 11.525 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -6.706 21.990 8.662 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -5.149 21.327 9.211 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -6.316 20.279 8.370 1.00 0.00 H new ATOM 588 N VAL B 81 -5.888 19.019 13.350 1.00 0.00 N ATOM 589 CA VAL B 81 -6.287 18.660 14.701 1.00 0.00 C ATOM 590 C VAL B 81 -5.563 19.574 15.679 1.00 0.00 C ATOM 591 O VAL B 81 -4.375 19.840 15.513 1.00 0.00 O ATOM 592 CB VAL B 81 -5.976 17.178 14.960 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.558 16.819 14.520 1.00 0.00 C ATOM 594 CG2 VAL B 81 -6.159 16.833 16.437 1.00 0.00 C ATOM 0 H VAL B 81 -4.883 19.155 13.239 1.00 0.00 H new ATOM 0 HA VAL B 81 -7.361 18.792 14.834 1.00 0.00 H new ATOM 0 HB VAL B 81 -6.680 16.593 14.368 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.372 15.763 14.718 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.448 17.013 13.453 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -3.841 17.424 15.075 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -5.933 15.778 16.595 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -5.485 17.443 17.039 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -7.189 17.031 16.732 1.00 0.00 H new ATOM 604 N ASP B 82 -6.277 20.055 16.700 1.00 0.00 N ATOM 605 CA ASP B 82 -5.728 20.968 17.699 1.00 0.00 C ATOM 606 C ASP B 82 -5.153 22.247 17.072 1.00 0.00 C ATOM 607 O ASP B 82 -4.469 23.020 17.741 1.00 0.00 O ATOM 608 CB ASP B 82 -4.702 20.210 18.552 1.00 0.00 C ATOM 609 CG ASP B 82 -4.146 21.055 19.698 1.00 0.00 C ATOM 610 OD1 ASP B 82 -4.964 21.515 20.526 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.908 21.229 19.732 1.00 0.00 O ATOM 0 H ASP B 82 -7.257 19.819 16.855 1.00 0.00 H new ATOM 0 HA ASP B 82 -6.534 21.314 18.347 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -5.167 19.313 18.960 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -3.880 19.881 17.917 1.00 0.00 H new ATOM 616 N GLY B 83 -5.429 22.481 15.784 1.00 0.00 N ATOM 617 CA GLY B 83 -4.926 23.630 15.044 1.00 0.00 C ATOM 618 C GLY B 83 -3.659 23.282 14.272 1.00 0.00 C ATOM 619 O GLY B 83 -3.209 24.065 13.435 1.00 0.00 O ATOM 0 H GLY B 83 -6.017 21.865 15.224 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -5.691 23.982 14.352 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -4.720 24.448 15.735 1.00 0.00 H new ATOM 623 N GLN B 84 -3.081 22.110 14.551 1.00 0.00 N ATOM 624 CA GLN B 84 -1.903 21.621 13.863 1.00 0.00 C ATOM 625 C GLN B 84 -2.317 21.026 12.520 1.00 0.00 C ATOM 626 O GLN B 84 -3.507 20.839 12.269 1.00 0.00 O ATOM 627 CB GLN B 84 -1.221 20.561 14.735 1.00 0.00 C ATOM 628 CG GLN B 84 -0.855 21.143 16.100 1.00 0.00 C ATOM 629 CD GLN B 84 -0.179 20.113 16.996 1.00 0.00 C ATOM 630 OE1 GLN B 84 0.757 19.434 16.581 1.00 0.00 O ATOM 631 NE2 GLN B 84 -0.645 19.986 18.236 1.00 0.00 N ATOM 0 H GLN B 84 -3.428 21.475 15.269 1.00 0.00 H new ATOM 0 HA GLN B 84 -1.202 22.437 13.684 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -1.885 19.706 14.864 1.00 0.00 H new ATOM 0 HB3 GLN B 84 -0.323 20.195 14.237 1.00 0.00 H new ATOM 0 HG2 GLN B 84 -0.191 21.997 15.964 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -1.756 21.514 16.589 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -1.424 20.565 18.550 1.00 0.00 H new ATOM 0 HE22 GLN B 84 -0.223 19.310 18.872 1.00 0.00 H new ATOM 640 N PHE B 85 -1.347 20.725 11.655 1.00 0.00 N ATOM 641 CA PHE B 85 -1.624 20.159 10.342 1.00 0.00 C ATOM 642 C PHE B 85 -0.726 18.953 10.087 1.00 0.00 C ATOM 643 O PHE B 85 0.432 18.936 10.508 1.00 0.00 O ATOM 644 CB PHE B 85 -1.403 21.232 9.272 1.00 0.00 C ATOM 645 CG PHE B 85 -1.484 20.702 7.858 1.00 0.00 C ATOM 646 CD1 PHE B 85 -2.726 20.585 7.217 1.00 0.00 C ATOM 647 CD2 PHE B 85 -0.314 20.323 7.182 1.00 0.00 C ATOM 648 CE1 PHE B 85 -2.798 20.091 5.906 1.00 0.00 C ATOM 649 CE2 PHE B 85 -0.386 19.828 5.874 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.628 19.714 5.235 1.00 0.00 C ATOM 0 H PHE B 85 -0.355 20.867 11.847 1.00 0.00 H new ATOM 0 HA PHE B 85 -2.660 19.824 10.302 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -2.146 22.019 9.399 1.00 0.00 H new ATOM 0 HB3 PHE B 85 -0.425 21.689 9.424 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -3.629 20.876 7.734 1.00 0.00 H new ATOM 0 HD2 PHE B 85 0.644 20.413 7.672 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -3.755 20.001 5.414 1.00 0.00 H new ATOM 0 HE2 PHE B 85 0.516 19.534 5.358 1.00 0.00 H new ATOM 0 HZ PHE B 85 -1.683 19.335 4.225 1.00 0.00 H new ATOM 660 N PHE B 86 -1.266 17.946 9.394 1.00 0.00 N ATOM 661 CA PHE B 86 -0.532 16.728 9.077 1.00 0.00 C ATOM 662 C PHE B 86 -0.830 16.250 7.659 1.00 0.00 C ATOM 663 O PHE B 86 -1.781 16.709 7.031 1.00 0.00 O ATOM 664 CB PHE B 86 -0.907 15.656 10.101 1.00 0.00 C ATOM 665 CG PHE B 86 -0.582 16.084 11.513 1.00 0.00 C ATOM 666 CD1 PHE B 86 -1.501 16.840 12.252 1.00 0.00 C ATOM 667 CD2 PHE B 86 0.647 15.727 12.077 1.00 0.00 C ATOM 668 CE1 PHE B 86 -1.179 17.264 13.549 1.00 0.00 C ATOM 669 CE2 PHE B 86 0.963 16.140 13.376 1.00 0.00 C ATOM 670 CZ PHE B 86 0.053 16.910 14.114 1.00 0.00 C ATOM 0 H PHE B 86 -2.222 17.957 9.040 1.00 0.00 H new ATOM 0 HA PHE B 86 0.538 16.930 9.125 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.972 15.438 10.024 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -0.375 14.733 9.871 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -2.458 17.096 11.822 1.00 0.00 H new ATOM 0 HD2 PHE B 86 1.350 15.134 11.511 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -1.880 17.863 14.112 1.00 0.00 H new ATOM 0 HE2 PHE B 86 1.912 15.864 13.812 1.00 0.00 H new ATOM 0 HZ PHE B 86 0.301 17.229 15.115 1.00 0.00 H new ATOM 680 N GLU B 87 -0.011 15.322 7.155 1.00 0.00 N ATOM 681 CA GLU B 87 -0.155 14.763 5.817 1.00 0.00 C ATOM 682 C GLU B 87 0.319 13.307 5.814 1.00 0.00 C ATOM 683 O GLU B 87 1.032 12.883 6.724 1.00 0.00 O ATOM 684 CB GLU B 87 0.655 15.625 4.843 1.00 0.00 C ATOM 685 CG GLU B 87 0.389 15.258 3.381 1.00 0.00 C ATOM 686 CD GLU B 87 1.122 16.213 2.445 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.290 15.912 2.110 1.00 0.00 O ATOM 688 OE2 GLU B 87 0.511 17.237 2.068 1.00 0.00 O ATOM 0 H GLU B 87 0.778 14.937 7.674 1.00 0.00 H new ATOM 0 HA GLU B 87 -1.199 14.768 5.504 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.411 16.675 5.002 1.00 0.00 H new ATOM 0 HB3 GLU B 87 1.718 15.509 5.057 1.00 0.00 H new ATOM 0 HG2 GLU B 87 0.714 14.235 3.193 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -0.682 15.294 3.180 1.00 0.00 H new ATOM 695 N GLY B 88 -0.071 12.538 4.793 1.00 0.00 N ATOM 696 CA GLY B 88 0.302 11.136 4.679 1.00 0.00 C ATOM 697 C GLY B 88 -0.223 10.530 3.381 1.00 0.00 C ATOM 698 O GLY B 88 -1.432 10.393 3.208 1.00 0.00 O ATOM 0 H GLY B 88 -0.653 12.875 4.026 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.387 11.042 4.715 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -0.095 10.581 5.529 1.00 0.00 H new ATOM 702 N SER B 89 0.680 10.166 2.466 1.00 0.00 N ATOM 703 CA SER B 89 0.303 9.514 1.219 1.00 0.00 C ATOM 704 C SER B 89 0.322 7.994 1.367 1.00 0.00 C ATOM 705 O SER B 89 0.846 7.464 2.347 1.00 0.00 O ATOM 706 CB SER B 89 1.243 9.963 0.100 1.00 0.00 C ATOM 707 OG SER B 89 2.572 9.604 0.413 1.00 0.00 O ATOM 0 H SER B 89 1.683 10.315 2.572 1.00 0.00 H new ATOM 0 HA SER B 89 -0.716 9.806 0.965 1.00 0.00 H new ATOM 0 HB2 SER B 89 0.946 9.503 -0.842 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.171 11.042 -0.035 1.00 0.00 H new ATOM 0 HG SER B 89 3.168 9.893 -0.309 1.00 0.00 H new ATOM 713 N GLY B 90 -0.252 7.286 0.388 1.00 0.00 N ATOM 714 CA GLY B 90 -0.295 5.830 0.389 1.00 0.00 C ATOM 715 C GLY B 90 -0.850 5.291 -0.928 1.00 0.00 C ATOM 716 O GLY B 90 -1.334 6.057 -1.756 1.00 0.00 O ATOM 0 H GLY B 90 -0.698 7.712 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.707 5.434 0.553 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.914 5.483 1.216 1.00 0.00 H new ATOM 720 N ARG B 91 -0.784 3.969 -1.127 1.00 0.00 N ATOM 721 CA ARG B 91 -1.260 3.340 -2.354 1.00 0.00 C ATOM 722 C ARG B 91 -2.785 3.304 -2.442 1.00 0.00 C ATOM 723 O ARG B 91 -3.328 3.051 -3.514 1.00 0.00 O ATOM 724 CB ARG B 91 -0.702 1.922 -2.461 1.00 0.00 C ATOM 725 CG ARG B 91 -1.304 1.011 -1.389 1.00 0.00 C ATOM 726 CD ARG B 91 -0.605 -0.345 -1.397 1.00 0.00 C ATOM 727 NE ARG B 91 -1.346 -1.314 -0.582 1.00 0.00 N ATOM 728 CZ ARG B 91 -0.903 -1.886 0.540 1.00 0.00 C ATOM 729 NH1 ARG B 91 0.303 -1.604 1.031 1.00 0.00 N ATOM 730 NH2 ARG B 91 -1.679 -2.755 1.184 1.00 0.00 N ATOM 0 H ARG B 91 -0.401 3.314 -0.445 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.903 3.947 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.917 1.517 -3.450 1.00 0.00 H new ATOM 0 HB3 ARG B 91 0.383 1.946 -2.355 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -1.202 1.475 -0.408 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -2.371 0.880 -1.570 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.522 -0.711 -2.420 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.410 -0.239 -1.013 1.00 0.00 H new ATOM 0 HE ARG B 91 -2.280 -1.573 -0.900 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.908 -0.939 0.548 1.00 0.00 H new ATOM 0 HH12 ARG B 91 0.622 -2.053 1.890 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -2.605 -2.980 0.820 1.00 0.00 H new ATOM 0 HH22 ARG B 91 -1.348 -3.196 2.042 1.00 0.00 H new ATOM 744 N ASN B 92 -3.470 3.553 -1.324 1.00 0.00 N ATOM 745 CA ASN B 92 -4.922 3.611 -1.263 1.00 0.00 C ATOM 746 C ASN B 92 -5.329 4.649 -0.215 1.00 0.00 C ATOM 747 O ASN B 92 -4.487 5.119 0.552 1.00 0.00 O ATOM 748 CB ASN B 92 -5.493 2.220 -0.958 1.00 0.00 C ATOM 749 CG ASN B 92 -4.996 1.651 0.361 1.00 0.00 C ATOM 750 OD1 ASN B 92 -5.213 2.243 1.410 1.00 0.00 O ATOM 751 ND2 ASN B 92 -4.329 0.501 0.324 1.00 0.00 N ATOM 0 H ASN B 92 -3.019 3.722 -0.425 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.334 3.917 -2.225 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.581 2.277 -0.936 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.226 1.538 -1.765 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -3.980 0.086 1.188 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -4.166 0.034 -0.568 1.00 0.00 H new ATOM 758 N LYS B 93 -6.614 5.014 -0.173 1.00 0.00 N ATOM 759 CA LYS B 93 -7.090 6.060 0.728 1.00 0.00 C ATOM 760 C LYS B 93 -6.985 5.675 2.206 1.00 0.00 C ATOM 761 O LYS B 93 -6.879 6.554 3.059 1.00 0.00 O ATOM 762 CB LYS B 93 -8.528 6.439 0.360 1.00 0.00 C ATOM 763 CG LYS B 93 -9.491 5.261 0.538 1.00 0.00 C ATOM 764 CD LYS B 93 -10.930 5.671 0.216 1.00 0.00 C ATOM 765 CE LYS B 93 -11.084 6.048 -1.258 1.00 0.00 C ATOM 766 NZ LYS B 93 -12.482 6.396 -1.568 1.00 0.00 N ATOM 0 H LYS B 93 -7.342 4.598 -0.754 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.438 6.924 0.598 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.855 7.272 0.982 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.560 6.781 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -9.190 4.440 -0.112 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -9.435 4.893 1.563 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -11.606 4.851 0.456 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -11.218 6.516 0.842 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -10.435 6.892 -1.492 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -10.764 5.216 -1.886 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -12.562 6.648 -2.574 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -13.096 5.581 -1.366 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -12.776 7.205 -0.984 1.00 0.00 H new ATOM 780 N LYS B 94 -7.013 4.376 2.522 1.00 0.00 N ATOM 781 CA LYS B 94 -6.960 3.906 3.902 1.00 0.00 C ATOM 782 C LYS B 94 -5.549 4.045 4.464 1.00 0.00 C ATOM 783 O LYS B 94 -5.359 4.577 5.555 1.00 0.00 O ATOM 784 CB LYS B 94 -7.394 2.438 3.965 1.00 0.00 C ATOM 785 CG LYS B 94 -8.854 2.270 3.534 1.00 0.00 C ATOM 786 CD LYS B 94 -9.221 0.788 3.457 1.00 0.00 C ATOM 787 CE LYS B 94 -9.037 0.104 4.812 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.347 -1.335 4.726 1.00 0.00 N ATOM 0 H LYS B 94 -7.073 3.629 1.830 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.637 4.515 4.501 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -6.751 1.839 3.320 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -7.267 2.062 4.980 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -9.509 2.777 4.242 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.009 2.740 2.563 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -10.256 0.683 3.131 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -8.599 0.295 2.710 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.011 0.238 5.154 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -9.684 0.575 5.552 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -9.214 -1.775 5.659 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -10.334 -1.460 4.422 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -8.712 -1.786 4.037 1.00 0.00 H new ATOM 802 N LEU B 95 -4.560 3.562 3.708 1.00 0.00 N ATOM 803 CA LEU B 95 -3.157 3.585 4.084 1.00 0.00 C ATOM 804 C LEU B 95 -2.695 5.035 4.211 1.00 0.00 C ATOM 805 O LEU B 95 -1.926 5.371 5.109 1.00 0.00 O ATOM 806 CB LEU B 95 -2.387 2.802 3.009 1.00 0.00 C ATOM 807 CG LEU B 95 -0.962 2.361 3.371 1.00 0.00 C ATOM 808 CD1 LEU B 95 0.058 3.490 3.246 1.00 0.00 C ATOM 809 CD2 LEU B 95 -0.897 1.752 4.769 1.00 0.00 C ATOM 0 H LEU B 95 -4.724 3.135 2.796 1.00 0.00 H new ATOM 0 HA LEU B 95 -2.978 3.116 5.052 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -2.965 1.913 2.755 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.336 3.417 2.110 1.00 0.00 H new ATOM 0 HG LEU B 95 -0.697 1.596 2.642 1.00 0.00 H new ATOM 0 HD11 LEU B 95 1.047 3.118 3.515 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.074 3.854 2.219 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.217 4.305 3.915 1.00 0.00 H new ATOM 0 HD21 LEU B 95 0.128 1.452 4.988 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.224 2.489 5.502 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.548 0.879 4.816 1.00 0.00 H new ATOM 821 N ALA B 96 -3.168 5.893 3.304 1.00 0.00 N ATOM 822 CA ALA B 96 -2.881 7.317 3.342 1.00 0.00 C ATOM 823 C ALA B 96 -3.360 7.928 4.660 1.00 0.00 C ATOM 824 O ALA B 96 -2.609 8.648 5.317 1.00 0.00 O ATOM 825 CB ALA B 96 -3.552 7.987 2.142 1.00 0.00 C ATOM 0 H ALA B 96 -3.762 5.613 2.523 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.805 7.479 3.284 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -3.344 9.057 2.159 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -3.162 7.556 1.220 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.629 7.826 2.191 1.00 0.00 H new ATOM 831 N LYS B 97 -4.609 7.651 5.059 1.00 0.00 N ATOM 832 CA LYS B 97 -5.139 8.176 6.312 1.00 0.00 C ATOM 833 C LYS B 97 -4.389 7.592 7.502 1.00 0.00 C ATOM 834 O LYS B 97 -4.156 8.302 8.472 1.00 0.00 O ATOM 835 CB LYS B 97 -6.628 7.855 6.430 1.00 0.00 C ATOM 836 CG LYS B 97 -7.304 8.810 7.415 1.00 0.00 C ATOM 837 CD LYS B 97 -8.634 8.213 7.873 1.00 0.00 C ATOM 838 CE LYS B 97 -9.294 9.092 8.936 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.934 10.275 8.335 1.00 0.00 N ATOM 0 H LYS B 97 -5.262 7.070 4.533 1.00 0.00 H new ATOM 0 HA LYS B 97 -5.004 9.258 6.313 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -7.102 7.936 5.452 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.759 6.826 6.764 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.656 8.982 8.274 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.471 9.778 6.943 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.302 8.107 7.018 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.469 7.213 8.275 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.039 8.511 9.480 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.546 9.411 9.662 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -10.817 10.487 8.842 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.291 11.090 8.403 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.147 10.084 7.335 1.00 0.00 H new ATOM 853 N ALA B 98 -4.006 6.314 7.445 1.00 0.00 N ATOM 854 CA ALA B 98 -3.301 5.683 8.549 1.00 0.00 C ATOM 855 C ALA B 98 -1.948 6.352 8.779 1.00 0.00 C ATOM 856 O ALA B 98 -1.465 6.392 9.907 1.00 0.00 O ATOM 857 CB ALA B 98 -3.125 4.196 8.248 1.00 0.00 C ATOM 0 H ALA B 98 -4.174 5.703 6.646 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.886 5.798 9.462 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.597 3.718 9.073 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.103 3.731 8.126 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.549 4.076 7.330 1.00 0.00 H new ATOM 863 N ARG B 99 -1.337 6.876 7.713 1.00 0.00 N ATOM 864 CA ARG B 99 -0.055 7.558 7.794 1.00 0.00 C ATOM 865 C ARG B 99 -0.220 8.951 8.398 1.00 0.00 C ATOM 866 O ARG B 99 0.495 9.310 9.331 1.00 0.00 O ATOM 867 CB ARG B 99 0.539 7.625 6.389 1.00 0.00 C ATOM 868 CG ARG B 99 1.976 8.145 6.427 1.00 0.00 C ATOM 869 CD ARG B 99 2.559 8.050 5.022 1.00 0.00 C ATOM 870 NE ARG B 99 3.940 8.540 4.981 1.00 0.00 N ATOM 871 CZ ARG B 99 4.655 8.645 3.858 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.127 8.294 2.686 1.00 0.00 N ATOM 873 NH2 ARG B 99 5.906 9.100 3.902 1.00 0.00 N ATOM 0 H ARG B 99 -1.723 6.836 6.770 1.00 0.00 H new ATOM 0 HA ARG B 99 0.622 7.009 8.448 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.519 6.635 5.934 1.00 0.00 H new ATOM 0 HB3 ARG B 99 -0.071 8.276 5.763 1.00 0.00 H new ATOM 0 HG2 ARG B 99 1.997 9.177 6.777 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.573 7.559 7.126 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.529 7.014 4.683 1.00 0.00 H new ATOM 0 HD3 ARG B 99 1.945 8.629 4.332 1.00 0.00 H new ATOM 0 HE ARG B 99 4.379 8.816 5.859 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.171 7.942 2.642 1.00 0.00 H new ATOM 0 HH12 ARG B 99 4.679 8.377 1.832 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.320 9.369 4.795 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.450 9.179 3.043 1.00 0.00 H new ATOM 887 N ALA B 100 -1.163 9.737 7.869 1.00 0.00 N ATOM 888 CA ALA B 100 -1.428 11.081 8.356 1.00 0.00 C ATOM 889 C ALA B 100 -1.990 11.046 9.776 1.00 0.00 C ATOM 890 O ALA B 100 -1.693 11.922 10.585 1.00 0.00 O ATOM 891 CB ALA B 100 -2.422 11.759 7.413 1.00 0.00 C ATOM 0 H ALA B 100 -1.760 9.453 7.092 1.00 0.00 H new ATOM 0 HA ALA B 100 -0.495 11.644 8.381 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -2.629 12.769 7.768 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.998 11.807 6.410 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.349 11.186 7.388 1.00 0.00 H new ATOM 897 N ALA B 101 -2.806 10.033 10.079 1.00 0.00 N ATOM 898 CA ALA B 101 -3.414 9.865 11.384 1.00 0.00 C ATOM 899 C ALA B 101 -2.374 9.423 12.412 1.00 0.00 C ATOM 900 O ALA B 101 -2.407 9.871 13.554 1.00 0.00 O ATOM 901 CB ALA B 101 -4.534 8.832 11.272 1.00 0.00 C ATOM 0 H ALA B 101 -3.060 9.304 9.413 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.825 10.817 11.721 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -5.001 8.695 12.247 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.280 9.180 10.558 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.121 7.883 10.931 1.00 0.00 H new ATOM 907 N GLN B 102 -1.444 8.547 12.021 1.00 0.00 N ATOM 908 CA GLN B 102 -0.373 8.129 12.911 1.00 0.00 C ATOM 909 C GLN B 102 0.524 9.323 13.233 1.00 0.00 C ATOM 910 O GLN B 102 1.027 9.427 14.352 1.00 0.00 O ATOM 911 CB GLN B 102 0.389 6.972 12.256 1.00 0.00 C ATOM 912 CG GLN B 102 1.698 6.614 12.967 1.00 0.00 C ATOM 913 CD GLN B 102 2.840 7.564 12.618 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.045 7.905 11.456 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.598 8.001 13.622 1.00 0.00 N ATOM 0 H GLN B 102 -1.417 8.118 11.096 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.771 7.769 13.860 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.254 6.092 12.233 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.608 7.233 11.221 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.536 6.628 14.045 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.984 5.596 12.701 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.403 7.700 14.577 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.374 8.637 13.436 1.00 0.00 H new ATOM 924 N SER B 103 0.728 10.225 12.268 1.00 0.00 N ATOM 925 CA SER B 103 1.502 11.434 12.512 1.00 0.00 C ATOM 926 C SER B 103 0.737 12.358 13.455 1.00 0.00 C ATOM 927 O SER B 103 1.306 12.885 14.410 1.00 0.00 O ATOM 928 CB SER B 103 1.784 12.153 11.194 1.00 0.00 C ATOM 929 OG SER B 103 2.541 11.321 10.341 1.00 0.00 O ATOM 0 H SER B 103 0.368 10.137 11.318 1.00 0.00 H new ATOM 0 HA SER B 103 2.451 11.159 12.973 1.00 0.00 H new ATOM 0 HB2 SER B 103 0.846 12.425 10.711 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.325 13.080 11.385 1.00 0.00 H new ATOM 0 HG SER B 103 1.958 10.638 9.949 1.00 0.00 H new ATOM 935 N ALA B 104 -0.557 12.553 13.184 1.00 0.00 N ATOM 936 CA ALA B 104 -1.413 13.393 14.001 1.00 0.00 C ATOM 937 C ALA B 104 -1.424 12.896 15.447 1.00 0.00 C ATOM 938 O ALA B 104 -1.365 13.694 16.381 1.00 0.00 O ATOM 939 CB ALA B 104 -2.821 13.385 13.406 1.00 0.00 C ATOM 0 H ALA B 104 -1.034 12.128 12.388 1.00 0.00 H new ATOM 0 HA ALA B 104 -1.033 14.414 14.008 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.475 14.013 14.011 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.788 13.771 12.387 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -3.206 12.365 13.395 1.00 0.00 H new ATOM 945 N LEU B 105 -1.497 11.575 15.629 1.00 0.00 N ATOM 946 CA LEU B 105 -1.486 10.938 16.935 1.00 0.00 C ATOM 947 C LEU B 105 -0.164 11.225 17.643 1.00 0.00 C ATOM 948 O LEU B 105 -0.153 11.874 18.687 1.00 0.00 O ATOM 949 CB LEU B 105 -1.719 9.434 16.730 1.00 0.00 C ATOM 950 CG LEU B 105 -2.015 8.661 18.021 1.00 0.00 C ATOM 951 CD1 LEU B 105 -2.514 7.267 17.644 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.785 8.490 18.911 1.00 0.00 C ATOM 0 H LEU B 105 -1.566 10.913 14.856 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.277 11.333 17.572 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.551 9.298 16.039 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.837 9.003 16.256 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.755 9.235 18.579 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -2.730 6.701 18.550 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -3.421 7.355 17.046 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -1.747 6.750 17.067 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.059 7.935 19.808 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.016 7.942 18.367 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.401 9.470 19.194 1.00 0.00 H new ATOM 964 N ALA B 106 0.949 10.746 17.081 1.00 0.00 N ATOM 965 CA ALA B 106 2.259 10.848 17.708 1.00 0.00 C ATOM 966 C ALA B 106 2.700 12.286 18.000 1.00 0.00 C ATOM 967 O ALA B 106 3.647 12.487 18.759 1.00 0.00 O ATOM 968 CB ALA B 106 3.281 10.146 16.814 1.00 0.00 C ATOM 0 H ALA B 106 0.961 10.276 16.176 1.00 0.00 H new ATOM 0 HA ALA B 106 2.192 10.365 18.683 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.269 10.213 17.269 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.005 9.098 16.699 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.299 10.626 15.836 1.00 0.00 H new ATOM 974 N THR B 107 2.042 13.297 17.422 1.00 0.00 N ATOM 975 CA THR B 107 2.374 14.682 17.736 1.00 0.00 C ATOM 976 C THR B 107 1.395 15.273 18.745 1.00 0.00 C ATOM 977 O THR B 107 1.812 15.751 19.798 1.00 0.00 O ATOM 978 CB THR B 107 2.427 15.523 16.462 1.00 0.00 C ATOM 979 OG1 THR B 107 3.413 14.989 15.606 1.00 0.00 O ATOM 980 CG2 THR B 107 2.815 16.960 16.803 1.00 0.00 C ATOM 0 H THR B 107 1.288 13.181 16.745 1.00 0.00 H new ATOM 0 HA THR B 107 3.363 14.696 18.195 1.00 0.00 H new ATOM 0 HB THR B 107 1.449 15.510 15.982 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.025 14.264 15.073 1.00 0.00 H new ATOM 0 HG21 THR B 107 2.851 17.554 15.890 1.00 0.00 H new ATOM 0 HG22 THR B 107 2.077 17.385 17.483 1.00 0.00 H new ATOM 0 HG23 THR B 107 3.795 16.969 17.280 1.00 0.00 H new ATOM 988 N VAL B 108 0.095 15.246 18.436 1.00 0.00 N ATOM 989 CA VAL B 108 -0.917 15.873 19.277 1.00 0.00 C ATOM 990 C VAL B 108 -1.049 15.160 20.621 1.00 0.00 C ATOM 991 O VAL B 108 -1.422 15.785 21.613 1.00 0.00 O ATOM 992 CB VAL B 108 -2.259 15.871 18.533 1.00 0.00 C ATOM 993 CG1 VAL B 108 -3.371 16.531 19.344 1.00 0.00 C ATOM 994 CG2 VAL B 108 -2.127 16.646 17.224 1.00 0.00 C ATOM 0 H VAL B 108 -0.278 14.792 17.602 1.00 0.00 H new ATOM 0 HA VAL B 108 -0.612 16.899 19.485 1.00 0.00 H new ATOM 0 HB VAL B 108 -2.517 14.827 18.357 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -4.301 16.505 18.775 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -3.505 15.994 20.283 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -3.103 17.566 19.554 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -3.083 16.641 16.700 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -1.836 17.674 17.438 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -1.368 16.177 16.598 1.00 0.00 H new ATOM 1004 N PHE B 109 -0.748 13.857 20.672 1.00 0.00 N ATOM 1005 CA PHE B 109 -0.899 13.085 21.898 1.00 0.00 C ATOM 1006 C PHE B 109 0.403 13.061 22.699 1.00 0.00 C ATOM 1007 O PHE B 109 0.422 12.523 23.802 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.314 11.646 21.581 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.680 11.442 20.950 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -3.391 12.497 20.352 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.250 10.160 20.968 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -4.653 12.275 19.791 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.507 9.935 20.396 1.00 0.00 C ATOM 1014 CZ PHE B 109 -5.216 10.995 19.819 1.00 0.00 C ATOM 0 H PHE B 109 -0.400 13.321 19.877 1.00 0.00 H new ATOM 0 HA PHE B 109 -1.675 13.568 22.493 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.566 11.218 20.914 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.280 11.073 22.507 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -2.959 13.487 20.326 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.715 9.341 21.426 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -5.193 13.092 19.336 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -4.931 8.942 20.400 1.00 0.00 H new ATOM 0 HZ PHE B 109 -6.195 10.825 19.397 1.00 0.00 H new ATOM 1024 N ASN B 110 1.485 13.637 22.156 1.00 0.00 N ATOM 1025 CA ASN B 110 2.800 13.631 22.783 1.00 0.00 C ATOM 1026 C ASN B 110 3.321 12.207 23.020 1.00 0.00 C ATOM 1027 O ASN B 110 4.203 11.998 23.852 1.00 0.00 O ATOM 1028 CB ASN B 110 2.773 14.463 24.066 1.00 0.00 C ATOM 1029 CG ASN B 110 2.399 15.917 23.808 1.00 0.00 C ATOM 1030 OD1 ASN B 110 3.233 16.810 23.938 1.00 0.00 O ATOM 1031 ND2 ASN B 110 1.146 16.170 23.440 1.00 0.00 N ATOM 0 H ASN B 110 1.464 14.123 21.260 1.00 0.00 H new ATOM 0 HA ASN B 110 3.509 14.094 22.096 1.00 0.00 H new ATOM 0 HB2 ASN B 110 2.059 14.026 24.764 1.00 0.00 H new ATOM 0 HB3 ASN B 110 3.752 14.422 24.543 1.00 0.00 H new ATOM 0 HD21 ASN B 110 0.852 17.129 23.256 1.00 0.00 H new ATOM 0 HD22 ASN B 110 0.479 15.405 23.342 1.00 0.00 H new ATOM 1038 N LEU B 111 2.774 11.230 22.290 1.00 0.00 N ATOM 1039 CA LEU B 111 3.108 9.815 22.415 1.00 0.00 C ATOM 1040 C LEU B 111 3.566 9.263 21.066 1.00 0.00 C ATOM 1041 O LEU B 111 3.886 10.025 20.158 1.00 0.00 O ATOM 1042 CB LEU B 111 1.893 9.057 22.963 1.00 0.00 C ATOM 1043 CG LEU B 111 1.578 9.446 24.410 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.212 8.880 24.790 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.626 8.881 25.368 1.00 0.00 C ATOM 0 H LEU B 111 2.067 11.411 21.577 1.00 0.00 H new ATOM 0 HA LEU B 111 3.934 9.685 23.114 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.025 9.261 22.336 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.080 7.985 22.909 1.00 0.00 H new ATOM 0 HG LEU B 111 1.582 10.533 24.486 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.021 9.152 25.819 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.549 9.289 24.125 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.229 7.794 24.697 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.380 9.171 26.389 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.639 7.794 25.293 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.608 9.274 25.106 1.00 0.00 H new ATOM 1057 N HIS B 112 3.601 7.935 20.928 1.00 0.00 N ATOM 1058 CA HIS B 112 3.930 7.289 19.667 1.00 0.00 C ATOM 1059 C HIS B 112 3.020 6.080 19.458 1.00 0.00 C ATOM 1060 O HIS B 112 2.410 5.586 20.407 1.00 0.00 O ATOM 1061 CB HIS B 112 5.405 6.892 19.673 1.00 0.00 C ATOM 1062 CG HIS B 112 5.909 6.430 18.333 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.804 5.159 17.815 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.558 7.207 17.413 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.389 5.175 16.605 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.861 6.400 16.313 1.00 0.00 N ATOM 0 H HIS B 112 3.402 7.284 21.688 1.00 0.00 H new ATOM 0 HA HIS B 112 3.767 7.976 18.837 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.001 7.743 20.002 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.556 6.096 20.403 1.00 0.00 H new ATOM 0 HD1 HIS B 112 5.365 4.356 18.265 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.794 8.256 17.518 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.469 4.317 15.953 1.00 0.00 H new ATOM 1074 N LEU B 113 2.929 5.601 18.214 1.00 0.00 N ATOM 1075 CA LEU B 113 2.111 4.448 17.873 1.00 0.00 C ATOM 1076 C LEU B 113 2.732 3.167 18.434 1.00 0.00 C ATOM 1077 O LEU B 113 3.969 3.024 18.314 1.00 0.00 O ATOM 1078 CB LEU B 113 1.954 4.382 16.351 1.00 0.00 C ATOM 1079 CG LEU B 113 0.948 3.312 15.922 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.435 3.614 16.494 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.836 3.305 14.400 1.00 0.00 C ATOM 1082 OXT LEU B 113 1.960 2.347 18.979 1.00 0.00 O ATOM 0 H LEU B 113 3.423 6.006 17.419 1.00 0.00 H new ATOM 0 HA LEU B 113 1.122 4.548 18.321 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.630 5.354 15.978 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.922 4.172 15.896 1.00 0.00 H new ATOM 0 HG LEU B 113 1.296 2.347 16.292 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.136 2.842 16.178 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.382 3.632 17.583 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.775 4.584 16.131 1.00 0.00 H new ATOM 0 HD21 LEU B 113 0.120 2.543 14.091 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.498 4.282 14.056 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.811 3.084 13.964 1.00 0.00 H new