USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 413 hydrogens (9 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: B 25 MET CE :methyl 138:sc= -0.121 (180deg=-0.493) USER MOD Set 1.2: B 29 SER OG : rot -150:sc= -0.0102 USER MOD Set 2.1: A 4 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 8 ASN : amide:sc= 1.22 K(o=1.2,f=0.059) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= -0.0166 (180deg=-0.189) USER MOD Single : A 12 HIS : no HD1:sc= -0.222 X(o=-0.22,f=0.05) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 17 LYS NZ :NH3+ -132:sc= 1.28 (180deg=0.695) USER MOD Single : A 19 SER OG : rot 160:sc= 0.55 USER MOD Single : B 1 ASP N :NH3+ -155:sc= 0.946 (180deg=0.383) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 4 MET CE :methyl -163:sc= -0.0733 (180deg=-0.442) USER MOD Single : B 9 LYS NZ :NH3+ -134:sc= 0.934 (180deg=-0.24) USER MOD Single : B 19 GLN : amide:sc= -0.229 K(o=-0.23,f=-3.6!) USER MOD Single : B 26 SER OG : rot -23:sc= 1.21 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 9.380 -1.759 1.728 1.00 0.00 N ATOM 2 CA ASP B 1 10.836 -1.609 1.739 1.00 0.00 C ATOM 3 C ASP B 1 11.375 -1.695 0.353 1.00 0.00 C ATOM 4 O ASP B 1 12.245 -0.939 -0.023 1.00 0.00 O ATOM 5 CB ASP B 1 11.485 -2.616 2.667 1.00 0.00 C ATOM 6 CG ASP B 1 11.127 -2.352 4.092 1.00 0.00 C ATOM 7 OD1 ASP B 1 9.990 -2.667 4.494 1.00 0.00 O ATOM 8 OD2 ASP B 1 11.964 -1.805 4.836 1.00 0.00 O ATOM 0 H1 ASP B 1 8.977 -1.296 2.568 1.00 0.00 H new ATOM 0 H2 ASP B 1 8.992 -1.318 0.870 1.00 0.00 H new ATOM 0 H3 ASP B 1 9.135 -2.770 1.739 1.00 0.00 H new ATOM 0 HA ASP B 1 11.081 -0.621 2.129 1.00 0.00 H new ATOM 0 HB2 ASP B 1 11.170 -3.623 2.392 1.00 0.00 H new ATOM 0 HB3 ASP B 1 12.568 -2.577 2.549 1.00 0.00 H new ATOM 15 N SER B 2 10.861 -2.608 -0.411 1.00 0.00 N ATOM 16 CA SER B 2 11.168 -2.661 -1.799 1.00 0.00 C ATOM 17 C SER B 2 10.116 -1.793 -2.455 1.00 0.00 C ATOM 18 O SER B 2 8.918 -2.008 -2.283 1.00 0.00 O ATOM 19 CB SER B 2 11.040 -4.060 -2.297 1.00 0.00 C ATOM 20 OG SER B 2 11.569 -4.981 -1.350 1.00 0.00 O ATOM 0 H SER B 2 10.220 -3.333 -0.088 1.00 0.00 H new ATOM 0 HA SER B 2 12.184 -2.327 -2.011 1.00 0.00 H new ATOM 0 HB2 SER B 2 9.992 -4.289 -2.488 1.00 0.00 H new ATOM 0 HB3 SER B 2 11.567 -4.163 -3.246 1.00 0.00 H new ATOM 0 HG SER B 2 11.475 -5.894 -1.694 1.00 0.00 H new ATOM 26 N TRP B 3 10.544 -0.796 -3.100 1.00 0.00 N ATOM 27 CA TRP B 3 9.635 0.189 -3.631 1.00 0.00 C ATOM 28 C TRP B 3 9.222 -0.088 -5.059 1.00 0.00 C ATOM 29 O TRP B 3 8.146 0.313 -5.485 1.00 0.00 O ATOM 30 CB TRP B 3 10.178 1.597 -3.433 1.00 0.00 C ATOM 31 CG TRP B 3 10.503 1.878 -1.990 1.00 0.00 C ATOM 32 CD1 TRP B 3 11.724 2.152 -1.477 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.602 1.842 -0.868 1.00 0.00 C ATOM 34 NE1 TRP B 3 11.643 2.329 -0.121 1.00 0.00 N ATOM 35 CE2 TRP B 3 10.359 2.142 0.280 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.234 1.601 -0.723 1.00 0.00 C ATOM 37 CZ2 TRP B 3 9.799 2.203 1.552 1.00 0.00 C ATOM 38 CZ3 TRP B 3 7.684 1.658 0.541 1.00 0.00 C ATOM 39 CH2 TRP B 3 8.464 1.958 1.661 1.00 0.00 C ATOM 0 H TRP B 3 11.529 -0.614 -3.290 1.00 0.00 H new ATOM 0 HA TRP B 3 8.713 0.113 -3.055 1.00 0.00 H new ATOM 0 HB2 TRP B 3 11.075 1.728 -4.039 1.00 0.00 H new ATOM 0 HB3 TRP B 3 9.445 2.322 -3.787 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.634 2.221 -2.055 1.00 0.00 H new ATOM 0 HE1 TRP B 3 12.424 2.564 0.491 1.00 0.00 H new ATOM 0 HE3 TRP B 3 7.620 1.375 -1.582 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 10.400 2.436 2.419 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 6.629 1.467 0.668 1.00 0.00 H new ATOM 0 HH2 TRP B 3 7.998 1.996 2.634 1.00 0.00 H new ATOM 50 N MET B 4 10.065 -0.779 -5.801 1.00 0.00 N ATOM 51 CA MET B 4 9.733 -1.094 -7.177 1.00 0.00 C ATOM 52 C MET B 4 8.830 -2.306 -7.237 1.00 0.00 C ATOM 53 O MET B 4 7.839 -2.316 -7.963 1.00 0.00 O ATOM 54 CB MET B 4 10.983 -1.311 -8.039 1.00 0.00 C ATOM 55 CG MET B 4 11.855 -0.078 -8.201 1.00 0.00 C ATOM 56 SD MET B 4 13.311 -0.374 -9.232 1.00 0.00 S ATOM 57 CE MET B 4 14.212 -1.571 -8.241 1.00 0.00 C ATOM 0 H MET B 4 10.969 -1.128 -5.482 1.00 0.00 H new ATOM 0 HA MET B 4 9.204 -0.235 -7.588 1.00 0.00 H new ATOM 0 HB2 MET B 4 11.581 -2.108 -7.597 1.00 0.00 H new ATOM 0 HB3 MET B 4 10.674 -1.655 -9.026 1.00 0.00 H new ATOM 0 HG2 MET B 4 11.262 0.724 -8.640 1.00 0.00 H new ATOM 0 HG3 MET B 4 12.176 0.265 -7.218 1.00 0.00 H new ATOM 0 HE1 MET B 4 15.246 -1.621 -8.582 1.00 0.00 H new ATOM 0 HE2 MET B 4 14.190 -1.267 -7.194 1.00 0.00 H new ATOM 0 HE3 MET B 4 13.748 -2.552 -8.344 1.00 0.00 H new ATOM 67 N GLU B 5 9.162 -3.323 -6.489 1.00 0.00 N ATOM 68 CA GLU B 5 8.346 -4.502 -6.450 1.00 0.00 C ATOM 69 C GLU B 5 8.164 -4.994 -5.021 1.00 0.00 C ATOM 70 O GLU B 5 9.117 -5.476 -4.397 1.00 0.00 O ATOM 71 CB GLU B 5 8.929 -5.598 -7.347 1.00 0.00 C ATOM 72 CG GLU B 5 8.105 -6.870 -7.375 1.00 0.00 C ATOM 73 CD GLU B 5 8.669 -7.906 -8.300 1.00 0.00 C ATOM 74 OE1 GLU B 5 9.590 -8.651 -7.897 1.00 0.00 O ATOM 75 OE2 GLU B 5 8.199 -8.002 -9.452 1.00 0.00 O ATOM 0 H GLU B 5 9.993 -3.357 -5.898 1.00 0.00 H new ATOM 0 HA GLU B 5 7.360 -4.244 -6.837 1.00 0.00 H new ATOM 0 HB2 GLU B 5 9.020 -5.213 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU B 5 9.936 -5.836 -7.005 1.00 0.00 H new ATOM 0 HG2 GLU B 5 8.046 -7.282 -6.368 1.00 0.00 H new ATOM 0 HG3 GLU B 5 7.087 -6.631 -7.682 1.00 0.00 H new ATOM 82 N GLU B 6 6.967 -4.847 -4.498 1.00 0.00 N ATOM 83 CA GLU B 6 6.630 -5.367 -3.192 1.00 0.00 C ATOM 84 C GLU B 6 5.140 -5.555 -3.145 1.00 0.00 C ATOM 85 O GLU B 6 4.390 -4.788 -3.768 1.00 0.00 O ATOM 86 CB GLU B 6 7.038 -4.422 -2.069 1.00 0.00 C ATOM 87 CG GLU B 6 7.174 -5.095 -0.704 1.00 0.00 C ATOM 88 CD GLU B 6 7.691 -4.166 0.362 1.00 0.00 C ATOM 89 OE1 GLU B 6 6.896 -3.492 1.037 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.912 -4.102 0.577 1.00 0.00 O ATOM 0 H GLU B 6 6.200 -4.364 -4.966 1.00 0.00 H new ATOM 0 HA GLU B 6 7.168 -6.304 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.989 -3.956 -2.328 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.301 -3.623 -1.996 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.203 -5.484 -0.399 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.846 -5.948 -0.791 1.00 0.00 H new ATOM 97 N VAL B 7 4.724 -6.518 -2.403 1.00 0.00 N ATOM 98 CA VAL B 7 3.336 -6.874 -2.262 1.00 0.00 C ATOM 99 C VAL B 7 3.101 -7.288 -0.815 1.00 0.00 C ATOM 100 O VAL B 7 3.967 -7.916 -0.202 1.00 0.00 O ATOM 101 CB VAL B 7 2.926 -8.019 -3.267 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.717 -9.296 -3.047 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.433 -8.304 -3.228 1.00 0.00 C ATOM 0 H VAL B 7 5.352 -7.106 -1.855 1.00 0.00 H new ATOM 0 HA VAL B 7 2.708 -6.017 -2.507 1.00 0.00 H new ATOM 0 HB VAL B 7 3.173 -7.646 -4.261 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.396 -10.051 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.779 -9.094 -3.184 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.545 -9.661 -2.034 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.196 -9.099 -3.935 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.148 -8.616 -2.223 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.883 -7.402 -3.498 1.00 0.00 H new ATOM 113 N ILE B 8 1.994 -6.875 -0.253 1.00 0.00 N ATOM 114 CA ILE B 8 1.657 -7.182 1.131 1.00 0.00 C ATOM 115 C ILE B 8 0.171 -7.466 1.213 1.00 0.00 C ATOM 116 O ILE B 8 -0.553 -7.219 0.251 1.00 0.00 O ATOM 117 CB ILE B 8 2.007 -6.018 2.155 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.116 -4.746 1.985 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.490 -5.650 2.127 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.245 -4.016 0.671 1.00 0.00 C ATOM 0 H ILE B 8 1.293 -6.314 -0.736 1.00 0.00 H new ATOM 0 HA ILE B 8 2.260 -8.043 1.418 1.00 0.00 H new ATOM 0 HB ILE B 8 1.778 -6.429 3.138 1.00 0.00 H new ATOM 0 HG12 ILE B 8 0.074 -5.037 2.115 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.355 -4.050 2.789 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.680 -4.851 2.843 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.087 -6.523 2.391 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.763 -5.313 1.127 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.581 -3.152 0.668 1.00 0.00 H new ATOM 0 HD12 ILE B 8 2.274 -3.683 0.540 1.00 0.00 H new ATOM 0 HD13 ILE B 8 0.973 -4.685 -0.145 1.00 0.00 H new ATOM 132 N LYS B 9 -0.277 -7.973 2.332 1.00 0.00 N ATOM 133 CA LYS B 9 -1.678 -8.243 2.544 1.00 0.00 C ATOM 134 C LYS B 9 -2.117 -7.543 3.826 1.00 0.00 C ATOM 135 O LYS B 9 -2.033 -8.106 4.923 1.00 0.00 O ATOM 136 CB LYS B 9 -1.938 -9.762 2.614 1.00 0.00 C ATOM 137 CG LYS B 9 -3.402 -10.154 2.776 1.00 0.00 C ATOM 138 CD LYS B 9 -3.561 -11.661 2.885 1.00 0.00 C ATOM 139 CE LYS B 9 -5.019 -12.068 3.064 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.617 -11.491 4.283 1.00 0.00 N ATOM 0 H LYS B 9 0.319 -8.211 3.124 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.261 -7.860 1.707 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.551 -10.225 1.706 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.372 -10.175 3.449 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.812 -9.678 3.667 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.975 -9.786 1.925 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -3.160 -12.134 1.989 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.976 -12.028 3.728 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.593 -11.748 2.194 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -5.087 -13.155 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -6.145 -12.228 4.793 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.864 -11.118 4.896 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -6.264 -10.720 4.021 1.00 0.00 H new ATOM 154 N LEU B 10 -2.485 -6.293 3.698 1.00 0.00 N ATOM 155 CA LEU B 10 -2.879 -5.468 4.839 1.00 0.00 C ATOM 156 C LEU B 10 -4.285 -4.978 4.687 1.00 0.00 C ATOM 157 O LEU B 10 -4.900 -5.137 3.636 1.00 0.00 O ATOM 158 CB LEU B 10 -1.943 -4.257 5.020 1.00 0.00 C ATOM 159 CG LEU B 10 -0.644 -4.445 5.838 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.189 -5.609 5.355 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.194 -3.182 5.797 1.00 0.00 C ATOM 0 H LEU B 10 -2.524 -5.807 2.802 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.807 -6.102 5.722 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.662 -3.904 4.028 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.519 -3.460 5.491 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.953 -4.660 6.861 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.088 -5.692 5.966 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.390 -6.529 5.435 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.472 -5.447 4.315 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.105 -3.331 6.377 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.455 -2.952 4.764 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.375 -2.354 6.220 1.00 0.00 H new ATOM 173 N CYS B 11 -4.774 -4.352 5.718 1.00 0.00 N ATOM 174 CA CYS B 11 -6.132 -3.833 5.733 1.00 0.00 C ATOM 175 C CYS B 11 -6.178 -2.598 6.627 1.00 0.00 C ATOM 176 O CYS B 11 -5.253 -2.379 7.418 1.00 0.00 O ATOM 177 CB CYS B 11 -7.115 -4.855 6.314 1.00 0.00 C ATOM 178 SG CYS B 11 -6.998 -6.579 5.690 1.00 0.00 S ATOM 0 H CYS B 11 -4.251 -4.181 6.577 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.414 -3.603 4.706 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.980 -4.877 7.395 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -8.127 -4.495 6.126 1.00 0.00 H new ATOM 183 N GLY B 12 -7.215 -1.781 6.441 1.00 0.00 N ATOM 184 CA GLY B 12 -7.524 -0.636 7.296 1.00 0.00 C ATOM 185 C GLY B 12 -6.364 0.250 7.663 1.00 0.00 C ATOM 186 O GLY B 12 -5.677 0.810 6.801 1.00 0.00 O ATOM 0 H GLY B 12 -7.878 -1.900 5.675 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.276 -0.026 6.794 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.976 -1.007 8.216 1.00 0.00 H new ATOM 190 N ARG B 13 -6.153 0.343 8.953 1.00 0.00 N ATOM 191 CA ARG B 13 -5.119 1.164 9.567 1.00 0.00 C ATOM 192 C ARG B 13 -3.738 0.776 9.064 1.00 0.00 C ATOM 193 O ARG B 13 -2.882 1.633 8.869 1.00 0.00 O ATOM 194 CB ARG B 13 -5.179 1.008 11.087 1.00 0.00 C ATOM 195 CG ARG B 13 -4.274 1.944 11.851 1.00 0.00 C ATOM 196 CD ARG B 13 -4.371 1.705 13.345 1.00 0.00 C ATOM 197 NE ARG B 13 -3.692 2.760 14.081 1.00 0.00 N ATOM 198 CZ ARG B 13 -3.496 2.812 15.399 1.00 0.00 C ATOM 199 NH1 ARG B 13 -3.807 1.777 16.175 1.00 0.00 N ATOM 200 NH2 ARG B 13 -2.964 3.904 15.931 1.00 0.00 N ATOM 0 H ARG B 13 -6.713 -0.167 9.636 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.299 2.204 9.294 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -6.206 1.168 11.415 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.919 -0.019 11.344 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.244 1.805 11.524 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.542 2.976 11.627 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -5.418 1.663 13.644 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.929 0.740 13.593 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.329 3.540 13.533 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -4.200 0.931 15.763 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -3.652 1.830 17.182 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -2.710 4.691 15.334 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.809 3.957 16.938 1.00 0.00 H new ATOM 214 N GLU B 14 -3.539 -0.506 8.812 1.00 0.00 N ATOM 215 CA GLU B 14 -2.264 -0.983 8.343 1.00 0.00 C ATOM 216 C GLU B 14 -2.001 -0.479 6.937 1.00 0.00 C ATOM 217 O GLU B 14 -0.876 -0.134 6.600 1.00 0.00 O ATOM 218 CB GLU B 14 -2.202 -2.496 8.393 1.00 0.00 C ATOM 219 CG GLU B 14 -2.321 -3.071 9.786 1.00 0.00 C ATOM 220 CD GLU B 14 -1.291 -2.514 10.733 1.00 0.00 C ATOM 221 OE1 GLU B 14 -0.118 -2.965 10.701 1.00 0.00 O ATOM 222 OE2 GLU B 14 -1.633 -1.644 11.545 1.00 0.00 O ATOM 0 H GLU B 14 -4.248 -1.230 8.926 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.487 -0.595 9.001 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.001 -2.903 7.774 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.260 -2.825 7.954 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.317 -2.864 10.176 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.216 -4.155 9.738 1.00 0.00 H new ATOM 229 N LEU B 15 -3.054 -0.409 6.135 1.00 0.00 N ATOM 230 CA LEU B 15 -2.950 0.130 4.774 1.00 0.00 C ATOM 231 C LEU B 15 -2.531 1.577 4.827 1.00 0.00 C ATOM 232 O LEU B 15 -1.674 1.996 4.074 1.00 0.00 O ATOM 233 CB LEU B 15 -4.289 0.051 4.043 1.00 0.00 C ATOM 234 CG LEU B 15 -4.830 -1.331 3.765 1.00 0.00 C ATOM 235 CD1 LEU B 15 -6.231 -1.239 3.210 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.941 -2.064 2.795 1.00 0.00 C ATOM 0 H LEU B 15 -3.991 -0.716 6.396 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.211 -0.467 4.240 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -5.029 0.594 4.630 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.189 0.575 3.092 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.853 -1.886 4.703 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.611 -2.242 3.013 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.877 -0.742 3.933 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.218 -0.667 2.282 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.348 -3.058 2.608 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.891 -1.510 1.858 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.940 -2.156 3.217 1.00 0.00 H new ATOM 248 N VAL B 16 -3.101 2.312 5.768 1.00 0.00 N ATOM 249 CA VAL B 16 -2.782 3.726 5.947 1.00 0.00 C ATOM 250 C VAL B 16 -1.340 3.853 6.405 1.00 0.00 C ATOM 251 O VAL B 16 -0.593 4.677 5.894 1.00 0.00 O ATOM 252 CB VAL B 16 -3.735 4.402 6.977 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.417 5.882 7.149 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.188 4.221 6.566 1.00 0.00 C ATOM 0 H VAL B 16 -3.793 1.953 6.426 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.918 4.237 4.994 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.577 3.911 7.937 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.102 6.319 7.875 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.392 5.995 7.503 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.528 6.392 6.192 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.836 4.701 7.299 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.349 4.675 5.588 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.422 3.158 6.516 1.00 0.00 H new ATOM 264 N ARG B 17 -0.956 2.996 7.336 1.00 0.00 N ATOM 265 CA ARG B 17 0.412 2.929 7.826 1.00 0.00 C ATOM 266 C ARG B 17 1.397 2.679 6.701 1.00 0.00 C ATOM 267 O ARG B 17 2.444 3.328 6.628 1.00 0.00 O ATOM 268 CB ARG B 17 0.557 1.871 8.917 1.00 0.00 C ATOM 269 CG ARG B 17 0.025 2.306 10.262 1.00 0.00 C ATOM 270 CD ARG B 17 0.169 1.212 11.297 1.00 0.00 C ATOM 271 NE ARG B 17 0.010 1.744 12.650 1.00 0.00 N ATOM 272 CZ ARG B 17 -0.371 1.056 13.731 1.00 0.00 C ATOM 273 NH1 ARG B 17 -0.854 -0.183 13.627 1.00 0.00 N ATOM 274 NH2 ARG B 17 -0.311 1.636 14.917 1.00 0.00 N ATOM 0 H ARG B 17 -1.586 2.325 7.775 1.00 0.00 H new ATOM 0 HA ARG B 17 0.646 3.900 8.262 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.034 0.967 8.605 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.610 1.611 9.020 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.559 3.196 10.595 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.025 2.582 10.167 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.576 0.437 11.118 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.148 0.742 11.200 1.00 0.00 H new ATOM 0 HE ARG B 17 0.209 2.736 12.782 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -0.938 -0.622 12.710 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -1.139 -0.691 14.464 1.00 0.00 H new ATOM 0 HH21 ARG B 17 0.023 2.596 14.999 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -0.598 1.123 15.751 1.00 0.00 H new ATOM 288 N ALA B 18 1.045 1.772 5.824 1.00 0.00 N ATOM 289 CA ALA B 18 1.863 1.442 4.675 1.00 0.00 C ATOM 290 C ALA B 18 1.926 2.616 3.707 1.00 0.00 C ATOM 291 O ALA B 18 3.003 2.986 3.244 1.00 0.00 O ATOM 292 CB ALA B 18 1.339 0.193 3.984 1.00 0.00 C ATOM 0 H ALA B 18 0.179 1.237 5.884 1.00 0.00 H new ATOM 0 HA ALA B 18 2.876 1.235 5.021 1.00 0.00 H new ATOM 0 HB1 ALA B 18 1.967 -0.038 3.124 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.358 -0.644 4.682 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.316 0.364 3.650 1.00 0.00 H new ATOM 298 N GLN B 19 0.770 3.198 3.435 1.00 0.00 N ATOM 299 CA GLN B 19 0.622 4.368 2.573 1.00 0.00 C ATOM 300 C GLN B 19 1.485 5.538 3.069 1.00 0.00 C ATOM 301 O GLN B 19 2.334 6.053 2.338 1.00 0.00 O ATOM 302 CB GLN B 19 -0.862 4.752 2.537 1.00 0.00 C ATOM 303 CG GLN B 19 -1.677 3.865 1.611 1.00 0.00 C ATOM 304 CD GLN B 19 -3.181 4.054 1.694 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.737 4.413 2.735 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.857 3.766 0.606 1.00 0.00 N ATOM 0 H GLN B 19 -0.116 2.865 3.815 1.00 0.00 H new ATOM 0 HA GLN B 19 0.967 4.129 1.567 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.273 4.692 3.545 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.957 5.789 2.216 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.360 4.050 0.585 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.445 2.824 1.834 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.365 3.472 -0.238 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.875 3.836 0.604 1.00 0.00 H new ATOM 315 N ILE B 20 1.281 5.915 4.316 1.00 0.00 N ATOM 316 CA ILE B 20 2.042 6.991 4.964 1.00 0.00 C ATOM 317 C ILE B 20 3.551 6.670 4.980 1.00 0.00 C ATOM 318 O ILE B 20 4.391 7.571 4.833 1.00 0.00 O ATOM 319 CB ILE B 20 1.518 7.271 6.417 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.040 7.723 6.393 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.381 8.304 7.153 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.229 8.993 5.600 1.00 0.00 C ATOM 0 H ILE B 20 0.580 5.487 4.921 1.00 0.00 H new ATOM 0 HA ILE B 20 1.892 7.897 4.376 1.00 0.00 H new ATOM 0 HB ILE B 20 1.589 6.333 6.967 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.564 6.917 5.976 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.295 7.875 7.419 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.981 8.466 8.154 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.405 7.937 7.227 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.372 9.245 6.602 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.292 9.230 5.642 1.00 0.00 H new ATOM 0 HD12 ILE B 20 0.343 9.817 6.027 1.00 0.00 H new ATOM 0 HD13 ILE B 20 0.069 8.844 4.562 1.00 0.00 H new ATOM 334 N ALA B 21 3.889 5.390 5.120 1.00 0.00 N ATOM 335 CA ALA B 21 5.283 4.953 5.093 1.00 0.00 C ATOM 336 C ALA B 21 5.902 5.252 3.738 1.00 0.00 C ATOM 337 O ALA B 21 7.041 5.704 3.650 1.00 0.00 O ATOM 338 CB ALA B 21 5.391 3.471 5.409 1.00 0.00 C ATOM 0 H ALA B 21 3.215 4.636 5.254 1.00 0.00 H new ATOM 0 HA ALA B 21 5.830 5.504 5.858 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.438 3.169 5.383 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.983 3.280 6.401 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.830 2.899 4.670 1.00 0.00 H new ATOM 344 N ILE B 22 5.119 5.051 2.692 1.00 0.00 N ATOM 345 CA ILE B 22 5.561 5.297 1.327 1.00 0.00 C ATOM 346 C ILE B 22 5.718 6.793 1.097 1.00 0.00 C ATOM 347 O ILE B 22 6.644 7.231 0.451 1.00 0.00 O ATOM 348 CB ILE B 22 4.565 4.735 0.287 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.332 3.252 0.528 1.00 0.00 C ATOM 350 CG2 ILE B 22 5.114 4.948 -1.116 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.228 2.655 -0.300 1.00 0.00 C ATOM 0 H ILE B 22 4.159 4.713 2.763 1.00 0.00 H new ATOM 0 HA ILE B 22 6.516 4.788 1.198 1.00 0.00 H new ATOM 0 HB ILE B 22 3.616 5.261 0.388 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.257 2.713 0.322 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.102 3.099 1.583 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.409 4.551 -1.847 1.00 0.00 H new ATOM 0 HG22 ILE B 22 5.257 6.014 -1.293 1.00 0.00 H new ATOM 0 HG23 ILE B 22 6.069 4.432 -1.215 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.130 1.595 -0.065 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.290 3.164 -0.078 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.463 2.772 -1.358 1.00 0.00 H new ATOM 363 N CYS B 23 4.837 7.574 1.668 1.00 0.00 N ATOM 364 CA CYS B 23 4.922 9.022 1.508 1.00 0.00 C ATOM 365 C CYS B 23 6.038 9.637 2.338 1.00 0.00 C ATOM 366 O CYS B 23 6.541 10.728 2.027 1.00 0.00 O ATOM 367 CB CYS B 23 3.602 9.679 1.823 1.00 0.00 C ATOM 368 SG CYS B 23 2.443 9.691 0.424 1.00 0.00 S ATOM 0 H CYS B 23 4.059 7.248 2.242 1.00 0.00 H new ATOM 0 HA CYS B 23 5.164 9.206 0.461 1.00 0.00 H new ATOM 0 HB2 CYS B 23 3.139 9.161 2.663 1.00 0.00 H new ATOM 0 HB3 CYS B 23 3.784 10.705 2.142 1.00 0.00 H new ATOM 373 N GLY B 24 6.427 8.952 3.365 1.00 0.00 N ATOM 374 CA GLY B 24 7.557 9.378 4.143 1.00 0.00 C ATOM 375 C GLY B 24 8.864 8.927 3.506 1.00 0.00 C ATOM 376 O GLY B 24 9.844 9.687 3.447 1.00 0.00 O ATOM 0 H GLY B 24 5.982 8.093 3.689 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.550 10.464 4.235 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.482 8.972 5.152 1.00 0.00 H new ATOM 380 N MET B 25 8.861 7.723 2.978 1.00 0.00 N ATOM 381 CA MET B 25 10.027 7.108 2.391 1.00 0.00 C ATOM 382 C MET B 25 9.700 6.677 0.985 1.00 0.00 C ATOM 383 O MET B 25 9.488 5.507 0.704 1.00 0.00 O ATOM 384 CB MET B 25 10.508 5.896 3.215 1.00 0.00 C ATOM 385 CG MET B 25 10.938 6.227 4.636 1.00 0.00 C ATOM 386 SD MET B 25 11.392 4.764 5.603 1.00 0.00 S ATOM 387 CE MET B 25 12.757 4.124 4.635 1.00 0.00 C ATOM 0 H MET B 25 8.029 7.133 2.945 1.00 0.00 H new ATOM 0 HA MET B 25 10.835 7.839 2.382 1.00 0.00 H new ATOM 0 HB2 MET B 25 9.706 5.159 3.254 1.00 0.00 H new ATOM 0 HB3 MET B 25 11.345 5.429 2.696 1.00 0.00 H new ATOM 0 HG2 MET B 25 11.787 6.910 4.602 1.00 0.00 H new ATOM 0 HG3 MET B 25 10.127 6.751 5.141 1.00 0.00 H new ATOM 0 HE1 MET B 25 13.555 3.799 5.302 1.00 0.00 H new ATOM 0 HE2 MET B 25 12.415 3.278 4.039 1.00 0.00 H new ATOM 0 HE3 MET B 25 13.132 4.905 3.974 1.00 0.00 H new ATOM 397 N SER B 26 9.581 7.648 0.128 1.00 0.00 N ATOM 398 CA SER B 26 9.277 7.425 -1.287 1.00 0.00 C ATOM 399 C SER B 26 10.533 7.055 -2.078 1.00 0.00 C ATOM 400 O SER B 26 10.511 6.957 -3.307 1.00 0.00 O ATOM 401 CB SER B 26 8.662 8.691 -1.867 1.00 0.00 C ATOM 402 OG SER B 26 7.609 9.173 -1.037 1.00 0.00 O ATOM 0 H SER B 26 9.690 8.631 0.376 1.00 0.00 H new ATOM 0 HA SER B 26 8.577 6.593 -1.363 1.00 0.00 H new ATOM 0 HB2 SER B 26 9.429 9.458 -1.970 1.00 0.00 H new ATOM 0 HB3 SER B 26 8.278 8.488 -2.867 1.00 0.00 H new ATOM 0 HG SER B 26 7.260 8.438 -0.491 1.00 0.00 H new ATOM 408 N THR B 27 11.588 6.827 -1.378 1.00 0.00 N ATOM 409 CA THR B 27 12.848 6.554 -1.933 1.00 0.00 C ATOM 410 C THR B 27 13.495 5.455 -1.130 1.00 0.00 C ATOM 411 O THR B 27 13.363 5.409 0.107 1.00 0.00 O ATOM 412 CB THR B 27 13.739 7.817 -1.946 1.00 0.00 C ATOM 413 OG1 THR B 27 13.707 8.463 -0.652 1.00 0.00 O ATOM 414 CG2 THR B 27 13.301 8.803 -3.023 1.00 0.00 C ATOM 0 H THR B 27 11.586 6.828 -0.358 1.00 0.00 H new ATOM 0 HA THR B 27 12.726 6.236 -2.968 1.00 0.00 H new ATOM 0 HB THR B 27 14.757 7.500 -2.172 1.00 0.00 H new ATOM 0 HG1 THR B 27 14.276 9.261 -0.670 1.00 0.00 H new ATOM 0 HG21 THR B 27 13.951 9.678 -3.001 1.00 0.00 H new ATOM 0 HG22 THR B 27 13.367 8.326 -4.001 1.00 0.00 H new ATOM 0 HG23 THR B 27 12.272 9.111 -2.838 1.00 0.00 H new ATOM 422 N TRP B 28 14.147 4.578 -1.816 1.00 0.00 N ATOM 423 CA TRP B 28 14.786 3.432 -1.213 1.00 0.00 C ATOM 424 C TRP B 28 15.943 3.866 -0.326 1.00 0.00 C ATOM 425 O TRP B 28 16.869 4.552 -0.780 1.00 0.00 O ATOM 426 CB TRP B 28 15.265 2.456 -2.293 1.00 0.00 C ATOM 427 CG TRP B 28 15.651 1.124 -1.745 1.00 0.00 C ATOM 428 CD1 TRP B 28 14.814 0.087 -1.487 1.00 0.00 C ATOM 429 CD2 TRP B 28 16.961 0.683 -1.380 1.00 0.00 C ATOM 430 NE1 TRP B 28 15.517 -0.971 -0.976 1.00 0.00 N ATOM 431 CE2 TRP B 28 16.838 -0.631 -0.903 1.00 0.00 C ATOM 432 CE3 TRP B 28 18.221 1.273 -1.408 1.00 0.00 C ATOM 433 CZ2 TRP B 28 17.929 -1.367 -0.458 1.00 0.00 C ATOM 434 CZ3 TRP B 28 19.300 0.545 -0.968 1.00 0.00 C ATOM 435 CH2 TRP B 28 19.150 -0.763 -0.498 1.00 0.00 C ATOM 0 H TRP B 28 14.259 4.628 -2.829 1.00 0.00 H new ATOM 0 HA TRP B 28 14.055 2.920 -0.588 1.00 0.00 H new ATOM 0 HB2 TRP B 28 14.474 2.324 -3.032 1.00 0.00 H new ATOM 0 HB3 TRP B 28 16.119 2.890 -2.814 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.748 0.095 -1.660 1.00 0.00 H new ATOM 0 HE1 TRP B 28 15.119 -1.867 -0.695 1.00 0.00 H new ATOM 0 HE3 TRP B 28 18.348 2.283 -1.768 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 17.814 -2.378 -0.095 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 20.283 0.992 -0.986 1.00 0.00 H new ATOM 0 HH2 TRP B 28 20.020 -1.306 -0.160 1.00 0.00 H new ATOM 446 N SER B 29 15.873 3.499 0.924 1.00 0.00 N ATOM 447 CA SER B 29 16.897 3.825 1.873 1.00 0.00 C ATOM 448 C SER B 29 17.799 2.604 2.129 1.00 0.00 C ATOM 449 O SER B 29 18.933 2.532 1.622 1.00 0.00 O ATOM 450 CB SER B 29 16.250 4.324 3.157 1.00 0.00 C ATOM 451 OG SER B 29 15.368 5.411 2.878 1.00 0.00 O ATOM 0 H SER B 29 15.098 2.962 1.313 1.00 0.00 H new ATOM 0 HA SER B 29 17.530 4.618 1.475 1.00 0.00 H new ATOM 0 HB2 SER B 29 15.699 3.513 3.633 1.00 0.00 H new ATOM 0 HB3 SER B 29 17.020 4.643 3.860 1.00 0.00 H new ATOM 0 HG SER B 29 15.333 6.011 3.652 1.00 0.00 H new HETATM 457 N NH2 B 30 17.313 1.650 2.897 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -14.921 2.858 -5.078 1.00 0.00 N HETATM 462 CA PCA A 1 -13.810 3.645 -5.640 1.00 0.00 C HETATM 463 CB PCA A 1 -13.624 4.846 -4.727 1.00 0.00 C HETATM 464 CG PCA A 1 -14.638 4.699 -3.613 1.00 0.00 C HETATM 465 CD PCA A 1 -15.418 3.451 -3.988 1.00 0.00 C HETATM 466 OE PCA A 1 -16.388 3.052 -3.350 1.00 0.00 O HETATM 467 C PCA A 1 -12.518 2.823 -5.676 1.00 0.00 C HETATM 468 O PCA A 1 -12.450 1.727 -5.079 1.00 0.00 O HETATM 0 H2 PCA A 1 -15.785 3.437 -5.064 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.036 3.945 -6.663 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.610 4.876 -4.328 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -13.780 5.776 -5.273 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -14.152 4.590 -2.643 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -15.288 5.571 -3.547 1.00 0.00 H new ATOM 474 N LEU A 2 -11.497 3.347 -6.341 1.00 0.00 N ATOM 475 CA LEU A 2 -10.209 2.671 -6.457 1.00 0.00 C ATOM 476 C LEU A 2 -9.531 2.534 -5.103 1.00 0.00 C ATOM 477 O LEU A 2 -8.838 1.555 -4.852 1.00 0.00 O ATOM 478 CB LEU A 2 -9.289 3.365 -7.464 1.00 0.00 C ATOM 479 CG LEU A 2 -9.753 3.366 -8.928 1.00 0.00 C ATOM 480 CD1 LEU A 2 -8.769 4.132 -9.793 1.00 0.00 C ATOM 481 CD2 LEU A 2 -9.912 1.942 -9.448 1.00 0.00 C ATOM 0 H LEU A 2 -11.536 4.250 -6.814 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.408 1.668 -6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.155 4.400 -7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.310 2.888 -7.417 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.724 3.859 -8.976 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.111 4.124 -10.828 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.700 5.161 -9.441 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.788 3.661 -9.732 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.241 1.969 -10.487 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.956 1.422 -9.384 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.653 1.415 -8.846 1.00 0.00 H new ATOM 493 N TYR A 3 -9.749 3.507 -4.228 1.00 0.00 N ATOM 494 CA TYR A 3 -9.252 3.422 -2.850 1.00 0.00 C ATOM 495 C TYR A 3 -9.781 2.180 -2.154 1.00 0.00 C ATOM 496 O TYR A 3 -9.018 1.418 -1.547 1.00 0.00 O ATOM 497 CB TYR A 3 -9.619 4.658 -2.030 1.00 0.00 C ATOM 498 CG TYR A 3 -8.675 5.824 -2.193 1.00 0.00 C ATOM 499 CD1 TYR A 3 -7.475 5.858 -1.495 1.00 0.00 C ATOM 500 CD2 TYR A 3 -8.980 6.888 -3.019 1.00 0.00 C ATOM 501 CE1 TYR A 3 -6.606 6.918 -1.623 1.00 0.00 C ATOM 502 CE2 TYR A 3 -8.116 7.954 -3.156 1.00 0.00 C ATOM 503 CZ TYR A 3 -6.929 7.963 -2.456 1.00 0.00 C ATOM 504 OH TYR A 3 -6.064 9.025 -2.590 1.00 0.00 O ATOM 0 H TYR A 3 -10.263 4.362 -4.441 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.165 3.364 -2.915 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -10.623 4.978 -2.310 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.655 4.381 -0.976 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.219 5.038 -0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.911 6.885 -3.567 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.677 6.929 -1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.368 8.777 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.441 9.677 -3.216 1.00 0.00 H new ATOM 514 N SER A 4 -11.076 1.967 -2.273 1.00 0.00 N ATOM 515 CA SER A 4 -11.720 0.831 -1.663 1.00 0.00 C ATOM 516 C SER A 4 -11.325 -0.450 -2.391 1.00 0.00 C ATOM 517 O SER A 4 -11.203 -1.507 -1.771 1.00 0.00 O ATOM 518 CB SER A 4 -13.245 1.008 -1.654 1.00 0.00 C ATOM 519 OG SER A 4 -13.875 0.003 -0.868 1.00 0.00 O ATOM 0 H SER A 4 -11.706 2.577 -2.794 1.00 0.00 H new ATOM 0 HA SER A 4 -11.387 0.757 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.497 1.993 -1.260 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.625 0.966 -2.675 1.00 0.00 H new ATOM 0 HG SER A 4 -14.845 0.140 -0.878 1.00 0.00 H new ATOM 525 N ALA A 5 -11.114 -0.350 -3.699 1.00 0.00 N ATOM 526 CA ALA A 5 -10.675 -1.482 -4.495 1.00 0.00 C ATOM 527 C ALA A 5 -9.328 -1.958 -3.987 1.00 0.00 C ATOM 528 O ALA A 5 -9.152 -3.131 -3.696 1.00 0.00 O ATOM 529 CB ALA A 5 -10.593 -1.107 -5.969 1.00 0.00 C ATOM 0 H ALA A 5 -11.242 0.511 -4.230 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.401 -2.290 -4.399 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.262 -1.970 -6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.576 -0.791 -6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.882 -0.291 -6.098 1.00 0.00 H new ATOM 535 N LEU A 6 -8.403 -1.014 -3.835 1.00 0.00 N ATOM 536 CA LEU A 6 -7.074 -1.278 -3.296 1.00 0.00 C ATOM 537 C LEU A 6 -7.186 -1.891 -1.906 1.00 0.00 C ATOM 538 O LEU A 6 -6.546 -2.905 -1.615 1.00 0.00 O ATOM 539 CB LEU A 6 -6.271 0.035 -3.221 1.00 0.00 C ATOM 540 CG LEU A 6 -4.875 -0.041 -2.582 1.00 0.00 C ATOM 541 CD1 LEU A 6 -3.944 -0.908 -3.403 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.293 1.351 -2.392 1.00 0.00 C ATOM 0 H LEU A 6 -8.557 -0.037 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.559 -1.979 -3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.160 0.424 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.861 0.762 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.980 -0.503 -1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.964 -0.943 -2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.351 -1.917 -3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.845 -0.489 -4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.305 1.273 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.210 1.846 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.946 1.933 -1.742 1.00 0.00 H new ATOM 554 N ALA A 7 -8.020 -1.283 -1.074 1.00 0.00 N ATOM 555 CA ALA A 7 -8.231 -1.733 0.287 1.00 0.00 C ATOM 556 C ALA A 7 -8.715 -3.178 0.329 1.00 0.00 C ATOM 557 O ALA A 7 -8.101 -4.027 0.978 1.00 0.00 O ATOM 558 CB ALA A 7 -9.210 -0.816 0.999 1.00 0.00 C ATOM 0 H ALA A 7 -8.569 -0.462 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.274 -1.694 0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.359 -1.166 2.020 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.811 0.198 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.163 -0.821 0.471 1.00 0.00 H new ATOM 564 N ASN A 8 -9.780 -3.461 -0.403 1.00 0.00 N ATOM 565 CA ASN A 8 -10.346 -4.806 -0.438 1.00 0.00 C ATOM 566 C ASN A 8 -9.373 -5.796 -1.035 1.00 0.00 C ATOM 567 O ASN A 8 -9.175 -6.868 -0.479 1.00 0.00 O ATOM 568 CB ASN A 8 -11.704 -4.867 -1.157 1.00 0.00 C ATOM 569 CG ASN A 8 -12.861 -4.283 -0.347 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.508 -4.989 0.439 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.142 -3.018 -0.520 1.00 0.00 N ATOM 0 H ASN A 8 -10.272 -2.780 -0.982 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.530 -5.086 0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.628 -4.330 -2.102 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.930 -5.906 -1.398 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.909 -2.591 -0.002 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.594 -2.459 -1.173 1.00 0.00 H new ATOM 578 N LYS A 9 -8.723 -5.414 -2.133 1.00 0.00 N ATOM 579 CA LYS A 9 -7.724 -6.267 -2.785 1.00 0.00 C ATOM 580 C LYS A 9 -6.635 -6.648 -1.846 1.00 0.00 C ATOM 581 O LYS A 9 -6.320 -7.816 -1.710 1.00 0.00 O ATOM 582 CB LYS A 9 -7.083 -5.595 -4.003 1.00 0.00 C ATOM 583 CG LYS A 9 -7.919 -5.541 -5.252 1.00 0.00 C ATOM 584 CD LYS A 9 -7.135 -4.888 -6.374 1.00 0.00 C ATOM 585 CE LYS A 9 -7.924 -4.837 -7.664 1.00 0.00 C ATOM 586 NZ LYS A 9 -8.288 -6.186 -8.158 1.00 0.00 N ATOM 0 H LYS A 9 -8.869 -4.516 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.268 -7.153 -3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.813 -4.575 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.156 -6.119 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.217 -6.548 -5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.834 -4.980 -5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.856 -3.876 -6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.209 -5.439 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.831 -4.253 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.338 -4.320 -8.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.643 -6.115 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.449 -6.801 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.027 -6.591 -7.549 1.00 0.00 H new ATOM 600 N CYS A 10 -6.086 -5.677 -1.187 1.00 0.00 N ATOM 601 CA CYS A 10 -4.959 -5.893 -0.321 1.00 0.00 C ATOM 602 C CYS A 10 -5.374 -6.696 0.886 1.00 0.00 C ATOM 603 O CYS A 10 -4.603 -7.492 1.406 1.00 0.00 O ATOM 604 CB CYS A 10 -4.394 -4.559 0.113 1.00 0.00 C ATOM 605 SG CYS A 10 -2.655 -4.612 0.593 1.00 0.00 S ATOM 0 H CYS A 10 -6.403 -4.709 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.194 -6.450 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.513 -3.845 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.980 -4.185 0.953 1.00 0.00 H new ATOM 610 N CYS A 11 -6.601 -6.524 1.292 1.00 0.00 N ATOM 611 CA CYS A 11 -7.093 -7.191 2.450 1.00 0.00 C ATOM 612 C CYS A 11 -7.406 -8.650 2.126 1.00 0.00 C ATOM 613 O CYS A 11 -7.231 -9.536 2.971 1.00 0.00 O ATOM 614 CB CYS A 11 -8.330 -6.467 2.994 1.00 0.00 C ATOM 615 SG CYS A 11 -8.749 -6.898 4.713 1.00 0.00 S ATOM 0 H CYS A 11 -7.279 -5.920 0.828 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.325 -7.174 3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.165 -5.391 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.183 -6.697 2.355 1.00 0.00 H new ATOM 620 N HIS A 12 -7.833 -8.915 0.897 1.00 0.00 N ATOM 621 CA HIS A 12 -8.187 -10.270 0.504 1.00 0.00 C ATOM 622 C HIS A 12 -7.027 -11.040 -0.092 1.00 0.00 C ATOM 623 O HIS A 12 -6.709 -12.141 0.358 1.00 0.00 O ATOM 624 CB HIS A 12 -9.371 -10.282 -0.454 1.00 0.00 C ATOM 625 CG HIS A 12 -10.696 -10.042 0.206 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.639 -11.025 0.414 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.227 -8.905 0.705 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.691 -10.470 1.022 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.492 -9.175 1.229 1.00 0.00 N ATOM 0 H HIS A 12 -7.941 -8.215 0.163 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.471 -10.779 1.425 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.214 -9.520 -1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.401 -11.244 -0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.747 -7.937 0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.585 -11.005 1.307 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.129 -8.516 1.677 1.00 0.00 H new ATOM 637 N VAL A 13 -6.405 -10.485 -1.088 1.00 0.00 N ATOM 638 CA VAL A 13 -5.322 -11.167 -1.778 1.00 0.00 C ATOM 639 C VAL A 13 -3.980 -10.499 -1.525 1.00 0.00 C ATOM 640 O VAL A 13 -2.968 -11.161 -1.252 1.00 0.00 O ATOM 641 CB VAL A 13 -5.595 -11.317 -3.305 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.731 -12.296 -3.542 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.939 -9.982 -3.971 1.00 0.00 C ATOM 0 H VAL A 13 -6.621 -9.557 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.276 -12.172 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.674 -11.690 -3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.912 -12.392 -4.613 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.464 -13.269 -3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.634 -11.931 -3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.120 -10.142 -5.034 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.834 -9.565 -3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.108 -9.288 -3.845 1.00 0.00 H new ATOM 653 N GLY A 14 -3.982 -9.219 -1.626 1.00 0.00 N ATOM 654 CA GLY A 14 -2.828 -8.424 -1.373 1.00 0.00 C ATOM 655 C GLY A 14 -2.715 -7.323 -2.377 1.00 0.00 C ATOM 656 O GLY A 14 -3.397 -7.351 -3.407 1.00 0.00 O ATOM 0 H GLY A 14 -4.805 -8.679 -1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.883 -8.003 -0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.935 -9.048 -1.408 1.00 0.00 H new ATOM 660 N CYS A 15 -1.904 -6.360 -2.094 1.00 0.00 N ATOM 661 CA CYS A 15 -1.722 -5.243 -2.974 1.00 0.00 C ATOM 662 C CYS A 15 -0.261 -4.964 -3.119 1.00 0.00 C ATOM 663 O CYS A 15 0.553 -5.423 -2.301 1.00 0.00 O ATOM 664 CB CYS A 15 -2.418 -4.004 -2.426 1.00 0.00 C ATOM 665 SG CYS A 15 -1.797 -3.410 -0.799 1.00 0.00 S ATOM 0 H CYS A 15 -1.343 -6.320 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.157 -5.487 -3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.315 -3.198 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.483 -4.216 -2.335 1.00 0.00 H new ATOM 670 N THR A 16 0.087 -4.225 -4.116 1.00 0.00 N ATOM 671 CA THR A 16 1.441 -3.900 -4.334 1.00 0.00 C ATOM 672 C THR A 16 1.755 -2.542 -3.780 1.00 0.00 C ATOM 673 O THR A 16 0.923 -1.650 -3.801 1.00 0.00 O ATOM 674 CB THR A 16 1.834 -4.025 -5.804 1.00 0.00 C ATOM 675 OG1 THR A 16 0.834 -3.419 -6.638 1.00 0.00 O ATOM 676 CG2 THR A 16 2.019 -5.481 -6.181 1.00 0.00 C ATOM 0 H THR A 16 -0.563 -3.833 -4.798 1.00 0.00 H new ATOM 0 HA THR A 16 2.047 -4.628 -3.795 1.00 0.00 H new ATOM 0 HB THR A 16 2.780 -3.505 -5.956 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.097 -3.503 -7.578 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.299 -5.552 -7.232 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.805 -5.919 -5.566 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.086 -6.021 -6.017 1.00 0.00 H new ATOM 684 N LYS A 17 2.944 -2.402 -3.281 1.00 0.00 N ATOM 685 CA LYS A 17 3.396 -1.183 -2.612 1.00 0.00 C ATOM 686 C LYS A 17 3.322 0.034 -3.527 1.00 0.00 C ATOM 687 O LYS A 17 2.937 1.101 -3.085 1.00 0.00 O ATOM 688 CB LYS A 17 4.794 -1.402 -2.014 1.00 0.00 C ATOM 689 CG LYS A 17 4.902 -1.057 -0.534 1.00 0.00 C ATOM 690 CD LYS A 17 4.006 -1.987 0.275 1.00 0.00 C ATOM 691 CE LYS A 17 4.003 -1.697 1.770 1.00 0.00 C ATOM 692 NZ LYS A 17 5.344 -1.808 2.374 1.00 0.00 N ATOM 0 H LYS A 17 3.653 -3.134 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 17 2.716 -0.964 -1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.077 -2.445 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.513 -0.799 -2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.936 -1.153 -0.203 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.609 -0.020 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.986 -1.911 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.329 -3.016 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.614 -0.693 1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.326 -2.390 2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.289 -2.384 3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.993 -2.259 1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.697 -0.859 2.612 1.00 0.00 H new ATOM 706 N ARG A 18 3.600 -0.152 -4.811 1.00 0.00 N ATOM 707 CA ARG A 18 3.477 0.949 -5.773 1.00 0.00 C ATOM 708 C ARG A 18 2.006 1.342 -5.936 1.00 0.00 C ATOM 709 O ARG A 18 1.677 2.488 -6.235 1.00 0.00 O ATOM 710 CB ARG A 18 4.009 0.570 -7.140 1.00 0.00 C ATOM 711 CG ARG A 18 5.461 0.188 -7.216 1.00 0.00 C ATOM 712 CD ARG A 18 5.862 0.012 -8.670 1.00 0.00 C ATOM 713 NE ARG A 18 5.753 1.278 -9.410 1.00 0.00 N ATOM 714 CZ ARG A 18 4.991 1.499 -10.498 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.216 0.541 -10.995 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.007 2.690 -11.076 1.00 0.00 N ATOM 0 H ARG A 18 3.908 -1.038 -5.211 1.00 0.00 H new ATOM 0 HA ARG A 18 4.063 1.779 -5.379 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.417 -0.264 -7.516 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.842 1.409 -7.815 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.076 0.957 -6.749 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.634 -0.737 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.886 -0.357 -8.725 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.226 -0.741 -9.137 1.00 0.00 H new ATOM 0 HE ARG A 18 6.307 2.063 -9.067 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.193 -0.377 -10.552 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.644 0.724 -11.820 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.594 3.433 -10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.432 2.865 -11.900 1.00 0.00 H new ATOM 730 N SER A 19 1.137 0.393 -5.692 1.00 0.00 N ATOM 731 CA SER A 19 -0.265 0.591 -5.844 1.00 0.00 C ATOM 732 C SER A 19 -0.781 1.453 -4.698 1.00 0.00 C ATOM 733 O SER A 19 -1.678 2.260 -4.885 1.00 0.00 O ATOM 734 CB SER A 19 -0.981 -0.760 -5.932 1.00 0.00 C ATOM 735 OG SER A 19 -2.357 -0.623 -6.255 1.00 0.00 O ATOM 0 H SER A 19 1.395 -0.543 -5.380 1.00 0.00 H new ATOM 0 HA SER A 19 -0.472 1.120 -6.774 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.493 -1.378 -6.686 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.884 -1.282 -4.980 1.00 0.00 H new ATOM 0 HG SER A 19 -2.695 -1.471 -6.611 1.00 0.00 H new ATOM 741 N LEU A 20 -0.193 1.316 -3.515 1.00 0.00 N ATOM 742 CA LEU A 20 -0.574 2.233 -2.437 1.00 0.00 C ATOM 743 C LEU A 20 0.140 3.540 -2.647 1.00 0.00 C ATOM 744 O LEU A 20 -0.386 4.591 -2.335 1.00 0.00 O ATOM 745 CB LEU A 20 -0.320 1.742 -0.979 1.00 0.00 C ATOM 746 CG LEU A 20 -0.739 0.317 -0.594 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.290 -0.680 -1.020 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.970 0.207 0.892 1.00 0.00 C ATOM 0 H LEU A 20 0.513 0.619 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.658 2.319 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.748 1.837 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.832 2.430 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.672 0.099 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.033 -1.681 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.415 -0.634 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.239 -0.453 -0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.266 -0.812 1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.051 0.457 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.760 0.897 1.189 1.00 0.00 H new ATOM 760 N ALA A 21 1.320 3.449 -3.227 1.00 0.00 N ATOM 761 CA ALA A 21 2.186 4.609 -3.502 1.00 0.00 C ATOM 762 C ALA A 21 1.522 5.632 -4.409 1.00 0.00 C ATOM 763 O ALA A 21 1.712 6.835 -4.243 1.00 0.00 O ATOM 764 CB ALA A 21 3.499 4.165 -4.122 1.00 0.00 C ATOM 0 H ALA A 21 1.722 2.562 -3.530 1.00 0.00 H new ATOM 0 HA ALA A 21 2.374 5.087 -2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.123 5.037 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.017 3.494 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.301 3.644 -5.059 1.00 0.00 H new ATOM 770 N ARG A 22 0.754 5.159 -5.366 1.00 0.00 N ATOM 771 CA ARG A 22 0.071 6.048 -6.301 1.00 0.00 C ATOM 772 C ARG A 22 -1.099 6.781 -5.653 1.00 0.00 C ATOM 773 O ARG A 22 -1.543 7.811 -6.155 1.00 0.00 O ATOM 774 CB ARG A 22 -0.376 5.307 -7.563 1.00 0.00 C ATOM 775 CG ARG A 22 -1.233 4.103 -7.295 1.00 0.00 C ATOM 776 CD ARG A 22 -1.649 3.406 -8.563 1.00 0.00 C ATOM 777 NE ARG A 22 -2.311 2.136 -8.268 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.896 1.342 -9.166 1.00 0.00 C ATOM 779 NH1 ARG A 22 -3.088 1.760 -10.421 1.00 0.00 N ATOM 780 NH2 ARG A 22 -3.310 0.143 -8.799 1.00 0.00 N ATOM 0 H ARG A 22 0.582 4.166 -5.523 1.00 0.00 H new ATOM 0 HA ARG A 22 0.799 6.803 -6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.927 5.998 -8.201 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.507 4.994 -8.120 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.687 3.404 -6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.121 4.408 -6.742 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.322 4.048 -9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.774 3.228 -9.188 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.327 1.832 -7.294 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.786 2.694 -10.699 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.536 1.145 -11.100 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.181 -0.168 -7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.759 -0.472 -9.478 1.00 0.00 H new ATOM 794 N PHE A 23 -1.583 6.265 -4.545 1.00 0.00 N ATOM 795 CA PHE A 23 -2.686 6.899 -3.846 1.00 0.00 C ATOM 796 C PHE A 23 -2.190 7.622 -2.618 1.00 0.00 C ATOM 797 O PHE A 23 -2.206 8.852 -2.557 1.00 0.00 O ATOM 798 CB PHE A 23 -3.778 5.886 -3.470 1.00 0.00 C ATOM 799 CG PHE A 23 -4.508 5.290 -4.642 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.520 5.993 -5.272 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.193 4.029 -5.103 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.200 5.449 -6.341 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.866 3.477 -6.172 1.00 0.00 C ATOM 804 CZ PHE A 23 -5.870 4.188 -6.792 1.00 0.00 C ATOM 0 H PHE A 23 -1.234 5.412 -4.108 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.131 7.626 -4.526 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.325 5.080 -2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.502 6.376 -2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.781 6.981 -4.922 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.408 3.466 -4.620 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.988 6.008 -6.823 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.607 2.489 -6.523 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.398 3.758 -7.630 1.00 0.00 H new ATOM 814 N CYS A 24 -1.698 6.839 -1.691 1.00 0.00 N ATOM 815 CA CYS A 24 -1.199 7.281 -0.392 1.00 0.00 C ATOM 816 C CYS A 24 -2.283 8.013 0.416 1.00 0.00 C ATOM 817 O CYS A 24 -3.042 7.387 1.152 1.00 0.00 O ATOM 818 CB CYS A 24 0.086 8.109 -0.536 1.00 0.00 C ATOM 819 SG CYS A 24 0.846 8.625 1.039 1.00 0.00 S ATOM 0 H CYS A 24 -1.627 5.829 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.937 6.391 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.814 7.527 -1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.137 8.999 -1.124 1.00 0.00 H new HETATM 824 N NH2 A 25 -2.381 9.314 0.268 1.00 0.00 N TER 827 NH2 A 25