USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 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 27 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: B 29 SER OG : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.167 (180deg=-0.167) USER MOD Single : A 3 TYR OH : rot 22:sc= 0.028 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc=-0.00441 (180deg=-0.18) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= 1.19 (180deg=1.03) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ASP N :NH3+ 130:sc= 0.0649 (180deg=-0.0399) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 4 MET CE :methyl -164:sc= -0.07 (180deg=-0.445) USER MOD Single : B 9 LYS NZ :NH3+ -134:sc= 0.44 (180deg=-0.0255) USER MOD Single : B 19 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : B 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 12.541 -2.344 2.668 1.00 0.00 N ATOM 2 CA ASP B 1 11.592 -1.903 1.658 1.00 0.00 C ATOM 3 C ASP B 1 12.135 -2.163 0.278 1.00 0.00 C ATOM 4 O ASP B 1 13.345 -2.198 0.068 1.00 0.00 O ATOM 5 CB ASP B 1 11.304 -0.403 1.787 1.00 0.00 C ATOM 6 CG ASP B 1 12.548 0.442 1.614 1.00 0.00 C ATOM 7 OD1 ASP B 1 13.266 0.663 2.604 1.00 0.00 O ATOM 8 OD2 ASP B 1 12.840 0.880 0.501 1.00 0.00 O ATOM 0 H1 ASP B 1 12.691 -1.582 3.360 1.00 0.00 H new ATOM 0 H2 ASP B 1 12.166 -3.184 3.154 1.00 0.00 H new ATOM 0 H3 ASP B 1 13.446 -2.582 2.214 1.00 0.00 H new ATOM 0 HA ASP B 1 10.670 -2.464 1.812 1.00 0.00 H new ATOM 0 HB2 ASP B 1 10.565 -0.113 1.041 1.00 0.00 H new ATOM 0 HB3 ASP B 1 10.866 -0.203 2.765 1.00 0.00 H new ATOM 15 N SER B 2 11.243 -2.407 -0.628 1.00 0.00 N ATOM 16 CA SER B 2 11.535 -2.494 -2.023 1.00 0.00 C ATOM 17 C SER B 2 10.428 -1.730 -2.695 1.00 0.00 C ATOM 18 O SER B 2 9.285 -1.816 -2.270 1.00 0.00 O ATOM 19 CB SER B 2 11.512 -3.933 -2.499 1.00 0.00 C ATOM 20 OG SER B 2 12.305 -4.777 -1.654 1.00 0.00 O ATOM 0 H SER B 2 10.258 -2.556 -0.410 1.00 0.00 H new ATOM 0 HA SER B 2 12.526 -2.100 -2.247 1.00 0.00 H new ATOM 0 HB2 SER B 2 10.484 -4.296 -2.516 1.00 0.00 H new ATOM 0 HB3 SER B 2 11.886 -3.985 -3.522 1.00 0.00 H new ATOM 0 HG SER B 2 12.269 -5.698 -1.986 1.00 0.00 H new ATOM 26 N TRP B 3 10.742 -0.950 -3.655 1.00 0.00 N ATOM 27 CA TRP B 3 9.720 -0.151 -4.277 1.00 0.00 C ATOM 28 C TRP B 3 9.114 -0.818 -5.478 1.00 0.00 C ATOM 29 O TRP B 3 7.892 -0.896 -5.597 1.00 0.00 O ATOM 30 CB TRP B 3 10.178 1.283 -4.584 1.00 0.00 C ATOM 31 CG TRP B 3 10.607 2.058 -3.362 1.00 0.00 C ATOM 32 CD1 TRP B 3 11.717 2.835 -3.245 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.950 2.104 -2.072 1.00 0.00 C ATOM 34 NE1 TRP B 3 11.795 3.361 -1.981 1.00 0.00 N ATOM 35 CE2 TRP B 3 10.723 2.931 -1.246 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.784 1.531 -1.541 1.00 0.00 C ATOM 37 CZ2 TRP B 3 10.375 3.196 0.078 1.00 0.00 C ATOM 38 CZ3 TRP B 3 8.446 1.793 -0.239 1.00 0.00 C ATOM 39 CH2 TRP B 3 9.235 2.618 0.562 1.00 0.00 C ATOM 0 H TRP B 3 11.681 -0.836 -4.036 1.00 0.00 H new ATOM 0 HA TRP B 3 8.927 -0.064 -3.534 1.00 0.00 H new ATOM 0 HB2 TRP B 3 11.008 1.247 -5.290 1.00 0.00 H new ATOM 0 HB3 TRP B 3 9.365 1.817 -5.075 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.433 3.012 -4.034 1.00 0.00 H new ATOM 0 HE1 TRP B 3 12.535 3.976 -1.642 1.00 0.00 H new ATOM 0 HE3 TRP B 3 8.162 0.892 -2.150 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 10.985 3.835 0.699 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 7.551 1.352 0.175 1.00 0.00 H new ATOM 0 HH2 TRP B 3 8.940 2.804 1.584 1.00 0.00 H new ATOM 50 N MET B 4 9.956 -1.341 -6.344 1.00 0.00 N ATOM 51 CA MET B 4 9.484 -1.885 -7.601 1.00 0.00 C ATOM 52 C MET B 4 8.616 -3.111 -7.417 1.00 0.00 C ATOM 53 O MET B 4 7.517 -3.180 -7.981 1.00 0.00 O ATOM 54 CB MET B 4 10.638 -2.157 -8.562 1.00 0.00 C ATOM 55 CG MET B 4 11.371 -0.901 -9.002 1.00 0.00 C ATOM 56 SD MET B 4 10.287 0.271 -9.854 1.00 0.00 S ATOM 57 CE MET B 4 9.812 -0.683 -11.302 1.00 0.00 C ATOM 0 H MET B 4 10.964 -1.401 -6.203 1.00 0.00 H new ATOM 0 HA MET B 4 8.850 -1.120 -8.050 1.00 0.00 H new ATOM 0 HB2 MET B 4 11.347 -2.833 -8.083 1.00 0.00 H new ATOM 0 HB3 MET B 4 10.253 -2.671 -9.443 1.00 0.00 H new ATOM 0 HG2 MET B 4 11.811 -0.417 -8.130 1.00 0.00 H new ATOM 0 HG3 MET B 4 12.193 -1.177 -9.662 1.00 0.00 H new ATOM 0 HE1 MET B 4 9.387 -0.017 -12.053 1.00 0.00 H new ATOM 0 HE2 MET B 4 10.690 -1.181 -11.714 1.00 0.00 H new ATOM 0 HE3 MET B 4 9.071 -1.430 -11.018 1.00 0.00 H new ATOM 67 N GLU B 5 9.041 -4.041 -6.607 1.00 0.00 N ATOM 68 CA GLU B 5 8.220 -5.184 -6.351 1.00 0.00 C ATOM 69 C GLU B 5 8.190 -5.538 -4.875 1.00 0.00 C ATOM 70 O GLU B 5 9.005 -6.331 -4.391 1.00 0.00 O ATOM 71 CB GLU B 5 8.604 -6.401 -7.194 1.00 0.00 C ATOM 72 CG GLU B 5 7.595 -7.538 -7.081 1.00 0.00 C ATOM 73 CD GLU B 5 8.050 -8.791 -7.755 1.00 0.00 C ATOM 74 OE1 GLU B 5 8.825 -9.551 -7.140 1.00 0.00 O ATOM 75 OE2 GLU B 5 7.649 -9.052 -8.910 1.00 0.00 O ATOM 0 H GLU B 5 9.938 -4.029 -6.121 1.00 0.00 H new ATOM 0 HA GLU B 5 7.213 -4.897 -6.654 1.00 0.00 H new ATOM 0 HB2 GLU B 5 8.692 -6.101 -8.238 1.00 0.00 H new ATOM 0 HB3 GLU B 5 9.585 -6.759 -6.882 1.00 0.00 H new ATOM 0 HG2 GLU B 5 7.407 -7.746 -6.028 1.00 0.00 H new ATOM 0 HG3 GLU B 5 6.648 -7.221 -7.517 1.00 0.00 H new ATOM 82 N GLU B 6 7.312 -4.912 -4.163 1.00 0.00 N ATOM 83 CA GLU B 6 7.052 -5.264 -2.804 1.00 0.00 C ATOM 84 C GLU B 6 5.577 -5.409 -2.736 1.00 0.00 C ATOM 85 O GLU B 6 4.852 -4.681 -3.427 1.00 0.00 O ATOM 86 CB GLU B 6 7.505 -4.200 -1.820 1.00 0.00 C ATOM 87 CG GLU B 6 7.613 -4.683 -0.379 1.00 0.00 C ATOM 88 CD GLU B 6 8.179 -3.643 0.551 1.00 0.00 C ATOM 89 OE1 GLU B 6 7.481 -2.682 0.888 1.00 0.00 O ATOM 90 OE2 GLU B 6 9.339 -3.791 0.994 1.00 0.00 O ATOM 0 H GLU B 6 6.749 -4.135 -4.510 1.00 0.00 H new ATOM 0 HA GLU B 6 7.598 -6.167 -2.530 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.476 -3.819 -2.137 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.806 -3.364 -1.859 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.625 -4.978 -0.026 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.242 -5.572 -0.346 1.00 0.00 H new ATOM 97 N VAL B 7 5.139 -6.283 -1.941 1.00 0.00 N ATOM 98 CA VAL B 7 3.746 -6.631 -1.859 1.00 0.00 C ATOM 99 C VAL B 7 3.384 -6.947 -0.424 1.00 0.00 C ATOM 100 O VAL B 7 4.181 -7.537 0.308 1.00 0.00 O ATOM 101 CB VAL B 7 3.409 -7.827 -2.827 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.303 -9.026 -2.565 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.932 -8.228 -2.758 1.00 0.00 C ATOM 0 H VAL B 7 5.734 -6.807 -1.299 1.00 0.00 H new ATOM 0 HA VAL B 7 3.143 -5.782 -2.182 1.00 0.00 H new ATOM 0 HB VAL B 7 3.605 -7.472 -3.839 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.042 -9.832 -3.251 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.345 -8.743 -2.717 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.165 -9.365 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.747 -9.056 -3.442 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.686 -8.535 -1.742 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.311 -7.378 -3.041 1.00 0.00 H new ATOM 113 N ILE B 8 2.228 -6.496 -0.005 1.00 0.00 N ATOM 114 CA ILE B 8 1.766 -6.712 1.345 1.00 0.00 C ATOM 115 C ILE B 8 0.323 -7.162 1.312 1.00 0.00 C ATOM 116 O ILE B 8 -0.333 -7.082 0.271 1.00 0.00 O ATOM 117 CB ILE B 8 1.843 -5.421 2.215 1.00 0.00 C ATOM 118 CG1 ILE B 8 0.908 -4.340 1.648 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.281 -4.914 2.331 1.00 0.00 C ATOM 120 CD1 ILE B 8 0.889 -3.043 2.429 1.00 0.00 C ATOM 0 H ILE B 8 1.580 -5.968 -0.590 1.00 0.00 H new ATOM 0 HA ILE B 8 2.415 -7.467 1.788 1.00 0.00 H new ATOM 0 HB ILE B 8 1.508 -5.665 3.223 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.205 -4.125 0.621 1.00 0.00 H new ATOM 0 HG13 ILE B 8 -0.105 -4.740 1.610 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.301 -4.013 2.944 1.00 0.00 H new ATOM 0 HG22 ILE B 8 3.901 -5.681 2.794 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.668 -4.686 1.338 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.202 -2.342 1.954 1.00 0.00 H new ATOM 0 HD12 ILE B 8 0.561 -3.238 3.450 1.00 0.00 H new ATOM 0 HD13 ILE B 8 1.891 -2.614 2.446 1.00 0.00 H new ATOM 132 N LYS B 9 -0.161 -7.594 2.440 1.00 0.00 N ATOM 133 CA LYS B 9 -1.539 -7.991 2.606 1.00 0.00 C ATOM 134 C LYS B 9 -2.004 -7.491 3.963 1.00 0.00 C ATOM 135 O LYS B 9 -2.108 -8.240 4.932 1.00 0.00 O ATOM 136 CB LYS B 9 -1.719 -9.517 2.483 1.00 0.00 C ATOM 137 CG LYS B 9 -3.174 -9.995 2.486 1.00 0.00 C ATOM 138 CD LYS B 9 -3.252 -11.511 2.422 1.00 0.00 C ATOM 139 CE LYS B 9 -4.688 -12.020 2.328 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.519 -11.631 3.486 1.00 0.00 N ATOM 0 H LYS B 9 0.397 -7.684 3.289 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.143 -7.552 1.812 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.243 -9.852 1.561 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.192 -9.998 3.307 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.675 -9.640 3.387 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.703 -9.564 1.636 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.688 -11.864 1.559 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.778 -11.934 3.308 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.144 -11.635 1.416 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.677 -13.107 2.245 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -6.059 -12.455 3.818 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.907 -11.287 4.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -6.177 -10.877 3.203 1.00 0.00 H new ATOM 154 N LEU B 10 -2.146 -6.208 4.045 1.00 0.00 N ATOM 155 CA LEU B 10 -2.588 -5.540 5.249 1.00 0.00 C ATOM 156 C LEU B 10 -3.976 -5.057 5.067 1.00 0.00 C ATOM 157 O LEU B 10 -4.546 -5.187 3.979 1.00 0.00 O ATOM 158 CB LEU B 10 -1.652 -4.387 5.658 1.00 0.00 C ATOM 159 CG LEU B 10 -0.438 -4.749 6.549 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.413 -5.858 5.955 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.425 -3.530 6.797 1.00 0.00 C ATOM 0 H LEU B 10 -1.957 -5.574 3.269 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.560 -6.264 6.064 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.277 -3.917 4.749 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.246 -3.638 6.182 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.845 -5.112 7.493 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.249 -6.071 6.621 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.193 -6.756 5.834 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.794 -5.544 4.983 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.272 -3.806 7.425 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.789 -3.142 5.846 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.164 -2.763 7.299 1.00 0.00 H new ATOM 173 N CYS B 11 -4.522 -4.511 6.096 1.00 0.00 N ATOM 174 CA CYS B 11 -5.887 -4.065 6.075 1.00 0.00 C ATOM 175 C CYS B 11 -6.052 -2.961 7.098 1.00 0.00 C ATOM 176 O CYS B 11 -5.157 -2.747 7.945 1.00 0.00 O ATOM 177 CB CYS B 11 -6.790 -5.199 6.503 1.00 0.00 C ATOM 178 SG CYS B 11 -6.774 -6.743 5.505 1.00 0.00 S ATOM 0 H CYS B 11 -4.041 -4.357 6.982 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.139 -3.723 5.071 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.531 -5.462 7.529 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.813 -4.823 6.519 1.00 0.00 H new ATOM 183 N GLY B 12 -7.163 -2.263 7.003 1.00 0.00 N ATOM 184 CA GLY B 12 -7.548 -1.242 7.953 1.00 0.00 C ATOM 185 C GLY B 12 -6.506 -0.196 8.188 1.00 0.00 C ATOM 186 O GLY B 12 -5.922 0.358 7.251 1.00 0.00 O ATOM 0 H GLY B 12 -7.837 -2.392 6.248 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.459 -0.758 7.600 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.789 -1.719 8.903 1.00 0.00 H new ATOM 190 N ARG B 13 -6.226 0.020 9.439 1.00 0.00 N ATOM 191 CA ARG B 13 -5.288 1.027 9.859 1.00 0.00 C ATOM 192 C ARG B 13 -3.874 0.636 9.527 1.00 0.00 C ATOM 193 O ARG B 13 -3.064 1.495 9.252 1.00 0.00 O ATOM 194 CB ARG B 13 -5.425 1.329 11.351 1.00 0.00 C ATOM 195 CG ARG B 13 -6.760 1.941 11.742 1.00 0.00 C ATOM 196 CD ARG B 13 -6.955 3.291 11.080 1.00 0.00 C ATOM 197 NE ARG B 13 -8.236 3.900 11.426 1.00 0.00 N ATOM 198 CZ ARG B 13 -8.735 5.000 10.863 1.00 0.00 C ATOM 199 NH1 ARG B 13 -8.038 5.657 9.945 1.00 0.00 N ATOM 200 NH2 ARG B 13 -9.918 5.456 11.244 1.00 0.00 N ATOM 0 H ARG B 13 -6.646 -0.502 10.208 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.525 1.936 9.306 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.283 0.405 11.912 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.626 2.008 11.648 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.570 1.271 11.454 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -6.809 2.053 12.825 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -6.146 3.959 11.377 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -6.891 3.175 9.998 1.00 0.00 H new ATOM 0 HE ARG B 13 -8.791 3.449 12.154 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -7.116 5.321 9.667 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -8.424 6.498 9.517 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -10.445 4.966 11.967 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -10.302 6.298 10.815 1.00 0.00 H new ATOM 214 N GLU B 14 -3.587 -0.664 9.465 1.00 0.00 N ATOM 215 CA GLU B 14 -2.235 -1.100 9.182 1.00 0.00 C ATOM 216 C GLU B 14 -1.952 -0.901 7.725 1.00 0.00 C ATOM 217 O GLU B 14 -0.822 -0.627 7.324 1.00 0.00 O ATOM 218 CB GLU B 14 -2.006 -2.555 9.603 1.00 0.00 C ATOM 219 CG GLU B 14 -1.732 -2.763 11.093 1.00 0.00 C ATOM 220 CD GLU B 14 -2.821 -2.260 12.006 1.00 0.00 C ATOM 221 OE1 GLU B 14 -3.819 -2.984 12.216 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.691 -1.133 12.547 1.00 0.00 O ATOM 0 H GLU B 14 -4.263 -1.415 9.605 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.541 -0.498 9.769 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.883 -3.140 9.326 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.165 -2.953 9.036 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.584 -3.827 11.277 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -0.799 -2.262 11.351 1.00 0.00 H new ATOM 229 N LEU B 15 -3.002 -0.974 6.942 1.00 0.00 N ATOM 230 CA LEU B 15 -2.898 -0.755 5.532 1.00 0.00 C ATOM 231 C LEU B 15 -2.542 0.695 5.303 1.00 0.00 C ATOM 232 O LEU B 15 -1.666 1.016 4.504 1.00 0.00 O ATOM 233 CB LEU B 15 -4.233 -1.038 4.871 1.00 0.00 C ATOM 234 CG LEU B 15 -4.199 -1.210 3.376 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.420 -2.449 3.058 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.597 -1.311 2.816 1.00 0.00 C ATOM 0 H LEU B 15 -3.945 -1.186 7.269 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.138 -1.412 5.110 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.652 -1.942 5.313 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.915 -0.222 5.109 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.722 -0.342 2.920 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.385 -2.590 1.978 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.405 -2.350 3.444 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.902 -3.310 3.521 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.548 -1.435 1.734 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.104 -2.169 3.257 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.150 -0.402 3.052 1.00 0.00 H new ATOM 248 N VAL B 16 -3.175 1.557 6.082 1.00 0.00 N ATOM 249 CA VAL B 16 -2.930 2.974 6.009 1.00 0.00 C ATOM 250 C VAL B 16 -1.522 3.282 6.529 1.00 0.00 C ATOM 251 O VAL B 16 -0.844 4.124 5.985 1.00 0.00 O ATOM 252 CB VAL B 16 -4.000 3.793 6.786 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.774 5.286 6.617 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.403 3.428 6.325 1.00 0.00 C ATOM 0 H VAL B 16 -3.870 1.288 6.778 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.001 3.275 4.964 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.901 3.543 7.842 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.536 5.834 7.171 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.788 5.550 6.999 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.836 5.546 5.560 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.133 4.014 6.883 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.503 3.641 5.261 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.579 2.367 6.500 1.00 0.00 H new ATOM 264 N ARG B 17 -1.082 2.551 7.562 1.00 0.00 N ATOM 265 CA ARG B 17 0.282 2.694 8.108 1.00 0.00 C ATOM 266 C ARG B 17 1.327 2.494 7.016 1.00 0.00 C ATOM 267 O ARG B 17 2.269 3.289 6.873 1.00 0.00 O ATOM 268 CB ARG B 17 0.537 1.703 9.261 1.00 0.00 C ATOM 269 CG ARG B 17 -0.339 1.911 10.477 1.00 0.00 C ATOM 270 CD ARG B 17 -0.004 0.926 11.587 1.00 0.00 C ATOM 271 NE ARG B 17 -0.975 1.001 12.684 1.00 0.00 N ATOM 272 CZ ARG B 17 -0.816 1.698 13.818 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.333 2.312 14.079 1.00 0.00 N ATOM 274 NH2 ARG B 17 -1.807 1.767 14.697 1.00 0.00 N ATOM 0 H ARG B 17 -1.650 1.852 8.040 1.00 0.00 H new ATOM 0 HA ARG B 17 0.367 3.707 8.501 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.387 0.689 8.891 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.581 1.780 9.564 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.215 2.930 10.845 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.386 1.799 10.195 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.013 -0.086 11.183 1.00 0.00 H new ATOM 0 HD3 ARG B 17 0.995 1.133 11.970 1.00 0.00 H new ATOM 0 HE ARG B 17 -1.844 0.479 12.575 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.104 2.256 13.414 1.00 0.00 H new ATOM 0 HH12 ARG B 17 0.444 2.840 14.945 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.689 1.290 14.510 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.687 2.297 15.560 1.00 0.00 H new ATOM 288 N ALA B 18 1.137 1.456 6.236 1.00 0.00 N ATOM 289 CA ALA B 18 2.031 1.144 5.132 1.00 0.00 C ATOM 290 C ALA B 18 1.904 2.193 4.023 1.00 0.00 C ATOM 291 O ALA B 18 2.909 2.611 3.417 1.00 0.00 O ATOM 292 CB ALA B 18 1.745 -0.245 4.598 1.00 0.00 C ATOM 0 H ALA B 18 0.362 0.802 6.344 1.00 0.00 H new ATOM 0 HA ALA B 18 3.057 1.164 5.499 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.422 -0.464 3.772 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.892 -0.977 5.392 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.715 -0.294 4.245 1.00 0.00 H new ATOM 298 N GLN B 19 0.674 2.615 3.772 1.00 0.00 N ATOM 299 CA GLN B 19 0.378 3.653 2.790 1.00 0.00 C ATOM 300 C GLN B 19 1.075 4.952 3.135 1.00 0.00 C ATOM 301 O GLN B 19 1.785 5.492 2.323 1.00 0.00 O ATOM 302 CB GLN B 19 -1.111 3.930 2.722 1.00 0.00 C ATOM 303 CG GLN B 19 -1.935 2.880 2.025 1.00 0.00 C ATOM 304 CD GLN B 19 -3.343 3.343 1.764 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.260 3.141 2.570 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.529 4.010 0.651 1.00 0.00 N ATOM 0 H GLN B 19 -0.152 2.247 4.244 1.00 0.00 H new ATOM 0 HA GLN B 19 0.736 3.283 1.829 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.488 4.047 3.738 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.263 4.882 2.214 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.460 2.616 1.080 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.959 1.976 2.633 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -2.750 4.158 0.009 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.452 4.381 0.427 1.00 0.00 H new ATOM 315 N ILE B 20 0.841 5.444 4.344 1.00 0.00 N ATOM 316 CA ILE B 20 1.440 6.694 4.853 1.00 0.00 C ATOM 317 C ILE B 20 2.948 6.684 4.661 1.00 0.00 C ATOM 318 O ILE B 20 3.525 7.658 4.176 1.00 0.00 O ATOM 319 CB ILE B 20 1.118 6.935 6.365 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.390 7.090 6.582 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.848 8.173 6.886 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.800 7.252 8.038 1.00 0.00 C ATOM 0 H ILE B 20 0.223 4.989 5.016 1.00 0.00 H new ATOM 0 HA ILE B 20 0.998 7.507 4.277 1.00 0.00 H new ATOM 0 HB ILE B 20 1.465 6.064 6.922 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.739 7.956 6.020 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.896 6.217 6.169 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.609 8.320 7.939 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.923 8.035 6.774 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.533 9.048 6.317 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.883 7.355 8.102 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.485 6.375 8.604 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.326 8.141 8.453 1.00 0.00 H new ATOM 334 N ALA B 21 3.559 5.561 4.983 1.00 0.00 N ATOM 335 CA ALA B 21 4.996 5.396 4.851 1.00 0.00 C ATOM 336 C ALA B 21 5.432 5.581 3.401 1.00 0.00 C ATOM 337 O ALA B 21 6.379 6.305 3.120 1.00 0.00 O ATOM 338 CB ALA B 21 5.420 4.033 5.359 1.00 0.00 C ATOM 0 H ALA B 21 3.076 4.738 5.343 1.00 0.00 H new ATOM 0 HA ALA B 21 5.484 6.161 5.455 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.499 3.925 5.253 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.147 3.935 6.410 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.919 3.257 4.780 1.00 0.00 H new ATOM 344 N ILE B 22 4.688 4.982 2.485 1.00 0.00 N ATOM 345 CA ILE B 22 5.015 5.046 1.074 1.00 0.00 C ATOM 346 C ILE B 22 4.570 6.408 0.490 1.00 0.00 C ATOM 347 O ILE B 22 5.128 6.916 -0.471 1.00 0.00 O ATOM 348 CB ILE B 22 4.363 3.838 0.301 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.328 3.252 -0.722 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.041 4.175 -0.354 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.855 4.199 -1.784 1.00 0.00 C ATOM 0 H ILE B 22 3.849 4.443 2.698 1.00 0.00 H new ATOM 0 HA ILE B 22 6.095 4.965 0.952 1.00 0.00 H new ATOM 0 HB ILE B 22 4.148 3.088 1.062 1.00 0.00 H new ATOM 0 HG12 ILE B 22 6.180 2.835 -0.185 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.830 2.422 -1.223 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.654 3.294 -0.866 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.329 4.494 0.407 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.187 4.979 -1.075 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.530 3.661 -2.449 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.021 4.600 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.393 5.018 -1.307 1.00 0.00 H new ATOM 363 N CYS B 23 3.607 7.002 1.121 1.00 0.00 N ATOM 364 CA CYS B 23 3.070 8.289 0.702 1.00 0.00 C ATOM 365 C CYS B 23 4.066 9.379 1.102 1.00 0.00 C ATOM 366 O CYS B 23 4.113 10.464 0.508 1.00 0.00 O ATOM 367 CB CYS B 23 1.686 8.522 1.356 1.00 0.00 C ATOM 368 SG CYS B 23 0.542 9.604 0.407 1.00 0.00 S ATOM 0 H CYS B 23 3.157 6.616 1.951 1.00 0.00 H new ATOM 0 HA CYS B 23 2.930 8.312 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS B 23 1.205 7.555 1.505 1.00 0.00 H new ATOM 0 HB3 CYS B 23 1.838 8.958 2.343 1.00 0.00 H new ATOM 373 N GLY B 24 4.895 9.056 2.083 1.00 0.00 N ATOM 374 CA GLY B 24 5.964 9.923 2.490 1.00 0.00 C ATOM 375 C GLY B 24 7.277 9.488 1.870 1.00 0.00 C ATOM 376 O GLY B 24 8.330 10.016 2.190 1.00 0.00 O ATOM 0 H GLY B 24 4.837 8.185 2.611 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.739 10.948 2.195 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.050 9.916 3.577 1.00 0.00 H new ATOM 380 N MET B 25 7.198 8.533 0.967 1.00 0.00 N ATOM 381 CA MET B 25 8.349 8.005 0.275 1.00 0.00 C ATOM 382 C MET B 25 8.100 8.015 -1.197 1.00 0.00 C ATOM 383 O MET B 25 7.838 6.991 -1.818 1.00 0.00 O ATOM 384 CB MET B 25 8.760 6.600 0.739 1.00 0.00 C ATOM 385 CG MET B 25 9.412 6.556 2.101 1.00 0.00 C ATOM 386 SD MET B 25 10.919 7.538 2.154 1.00 0.00 S ATOM 387 CE MET B 25 11.451 7.215 3.827 1.00 0.00 C ATOM 0 H MET B 25 6.318 8.097 0.691 1.00 0.00 H new ATOM 0 HA MET B 25 9.187 8.657 0.521 1.00 0.00 H new ATOM 0 HB2 MET B 25 7.876 5.963 0.753 1.00 0.00 H new ATOM 0 HB3 MET B 25 9.448 6.176 0.007 1.00 0.00 H new ATOM 0 HG2 MET B 25 8.712 6.924 2.851 1.00 0.00 H new ATOM 0 HG3 MET B 25 9.642 5.523 2.360 1.00 0.00 H new ATOM 0 HE1 MET B 25 12.378 7.753 4.024 1.00 0.00 H new ATOM 0 HE2 MET B 25 10.683 7.549 4.524 1.00 0.00 H new ATOM 0 HE3 MET B 25 11.617 6.145 3.956 1.00 0.00 H new ATOM 397 N SER B 26 8.102 9.184 -1.730 1.00 0.00 N ATOM 398 CA SER B 26 7.920 9.393 -3.146 1.00 0.00 C ATOM 399 C SER B 26 9.286 9.536 -3.822 1.00 0.00 C ATOM 400 O SER B 26 9.413 10.017 -4.946 1.00 0.00 O ATOM 401 CB SER B 26 7.057 10.626 -3.351 1.00 0.00 C ATOM 402 OG SER B 26 5.825 10.490 -2.631 1.00 0.00 O ATOM 0 H SER B 26 8.231 10.044 -1.198 1.00 0.00 H new ATOM 0 HA SER B 26 7.415 8.540 -3.600 1.00 0.00 H new ATOM 0 HB2 SER B 26 7.590 11.513 -3.010 1.00 0.00 H new ATOM 0 HB3 SER B 26 6.853 10.765 -4.413 1.00 0.00 H new ATOM 0 HG SER B 26 5.276 11.290 -2.768 1.00 0.00 H new ATOM 408 N THR B 27 10.282 9.102 -3.115 1.00 0.00 N ATOM 409 CA THR B 27 11.615 9.100 -3.536 1.00 0.00 C ATOM 410 C THR B 27 12.139 7.687 -3.354 1.00 0.00 C ATOM 411 O THR B 27 11.398 6.785 -2.902 1.00 0.00 O ATOM 412 CB THR B 27 12.438 10.094 -2.685 1.00 0.00 C ATOM 413 OG1 THR B 27 12.123 9.908 -1.286 1.00 0.00 O ATOM 414 CG2 THR B 27 12.151 11.535 -3.088 1.00 0.00 C ATOM 0 H THR B 27 10.161 8.721 -2.177 1.00 0.00 H new ATOM 0 HA THR B 27 11.697 9.407 -4.579 1.00 0.00 H new ATOM 0 HB THR B 27 13.496 9.898 -2.857 1.00 0.00 H new ATOM 0 HG1 THR B 27 12.646 10.537 -0.746 1.00 0.00 H new ATOM 0 HG21 THR B 27 12.745 12.210 -2.472 1.00 0.00 H new ATOM 0 HG22 THR B 27 12.411 11.678 -4.137 1.00 0.00 H new ATOM 0 HG23 THR B 27 11.092 11.749 -2.944 1.00 0.00 H new ATOM 422 N TRP B 28 13.359 7.487 -3.664 1.00 0.00 N ATOM 423 CA TRP B 28 13.962 6.191 -3.565 1.00 0.00 C ATOM 424 C TRP B 28 14.656 6.038 -2.205 1.00 0.00 C ATOM 425 O TRP B 28 15.882 6.065 -2.093 1.00 0.00 O ATOM 426 CB TRP B 28 14.926 5.944 -4.749 1.00 0.00 C ATOM 427 CG TRP B 28 15.433 4.534 -4.860 1.00 0.00 C ATOM 428 CD1 TRP B 28 14.739 3.455 -5.318 1.00 0.00 C ATOM 429 CD2 TRP B 28 16.748 4.055 -4.536 1.00 0.00 C ATOM 430 NE1 TRP B 28 15.524 2.336 -5.275 1.00 0.00 N ATOM 431 CE2 TRP B 28 16.763 2.675 -4.803 1.00 0.00 C ATOM 432 CE3 TRP B 28 17.910 4.659 -4.039 1.00 0.00 C ATOM 433 CZ2 TRP B 28 17.891 1.889 -4.590 1.00 0.00 C ATOM 434 CZ3 TRP B 28 19.027 3.878 -3.831 1.00 0.00 C ATOM 435 CH2 TRP B 28 19.010 2.508 -4.106 1.00 0.00 C ATOM 0 H TRP B 28 13.987 8.218 -3.999 1.00 0.00 H new ATOM 0 HA TRP B 28 13.187 5.427 -3.626 1.00 0.00 H new ATOM 0 HB2 TRP B 28 14.416 6.207 -5.676 1.00 0.00 H new ATOM 0 HB3 TRP B 28 15.779 6.616 -4.652 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.717 3.480 -5.665 1.00 0.00 H new ATOM 0 HE1 TRP B 28 15.233 1.398 -5.551 1.00 0.00 H new ATOM 0 HE3 TRP B 28 17.931 5.717 -3.823 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 17.883 0.829 -4.799 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 19.929 4.332 -3.449 1.00 0.00 H new ATOM 0 HH2 TRP B 28 19.902 1.924 -3.932 1.00 0.00 H new ATOM 446 N SER B 29 13.862 5.968 -1.169 1.00 0.00 N ATOM 447 CA SER B 29 14.380 5.776 0.164 1.00 0.00 C ATOM 448 C SER B 29 13.704 4.568 0.806 1.00 0.00 C ATOM 449 O SER B 29 12.786 4.703 1.607 1.00 0.00 O ATOM 450 CB SER B 29 14.160 7.043 0.994 1.00 0.00 C ATOM 451 OG SER B 29 14.738 8.183 0.354 1.00 0.00 O ATOM 0 H SER B 29 12.846 6.042 -1.222 1.00 0.00 H new ATOM 0 HA SER B 29 15.452 5.584 0.120 1.00 0.00 H new ATOM 0 HB2 SER B 29 13.092 7.206 1.139 1.00 0.00 H new ATOM 0 HB3 SER B 29 14.600 6.915 1.983 1.00 0.00 H new ATOM 0 HG SER B 29 14.583 8.980 0.903 1.00 0.00 H new HETATM 457 N NH2 B 30 14.121 3.394 0.404 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -13.949 5.523 -5.845 1.00 0.00 N HETATM 462 CA PCA A 1 -14.010 4.220 -5.160 1.00 0.00 C HETATM 463 CB PCA A 1 -15.192 3.483 -5.744 1.00 0.00 C HETATM 464 CG PCA A 1 -15.674 4.326 -6.908 1.00 0.00 C HETATM 465 CD PCA A 1 -14.684 5.479 -6.947 1.00 0.00 C HETATM 466 OE PCA A 1 -14.580 6.259 -7.895 1.00 0.00 O HETATM 467 C PCA A 1 -12.735 3.453 -5.400 1.00 0.00 C HETATM 468 O PCA A 1 -12.648 2.237 -5.207 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.832 6.046 -5.675 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.122 4.340 -4.082 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.905 2.486 -6.077 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -15.979 3.357 -5.001 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.670 3.762 -7.841 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.694 4.678 -6.753 1.00 0.00 H new ATOM 474 N LEU A 2 -11.743 4.196 -5.753 1.00 0.00 N ATOM 475 CA LEU A 2 -10.447 3.665 -6.114 1.00 0.00 C ATOM 476 C LEU A 2 -9.652 3.280 -4.878 1.00 0.00 C ATOM 477 O LEU A 2 -8.983 2.246 -4.852 1.00 0.00 O ATOM 478 CB LEU A 2 -9.690 4.662 -6.988 1.00 0.00 C ATOM 479 CG LEU A 2 -10.374 5.037 -8.315 1.00 0.00 C ATOM 480 CD1 LEU A 2 -9.573 6.091 -9.054 1.00 0.00 C ATOM 481 CD2 LEU A 2 -10.569 3.806 -9.196 1.00 0.00 C ATOM 0 H LEU A 2 -11.798 5.213 -5.804 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.593 2.755 -6.696 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.530 5.574 -6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.706 4.249 -7.211 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.355 5.449 -8.080 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.075 6.341 -9.989 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.491 6.985 -8.436 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.576 5.706 -9.269 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.054 4.098 -10.127 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.600 3.359 -9.417 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.193 3.080 -8.674 1.00 0.00 H new ATOM 493 N TYR A 3 -9.769 4.075 -3.840 1.00 0.00 N ATOM 494 CA TYR A 3 -9.112 3.771 -2.579 1.00 0.00 C ATOM 495 C TYR A 3 -9.755 2.578 -1.933 1.00 0.00 C ATOM 496 O TYR A 3 -9.070 1.697 -1.400 1.00 0.00 O ATOM 497 CB TYR A 3 -9.142 4.952 -1.633 1.00 0.00 C ATOM 498 CG TYR A 3 -8.143 6.021 -1.962 1.00 0.00 C ATOM 499 CD1 TYR A 3 -6.857 5.974 -1.449 1.00 0.00 C ATOM 500 CD2 TYR A 3 -8.478 7.074 -2.785 1.00 0.00 C ATOM 501 CE1 TYR A 3 -5.939 6.952 -1.749 1.00 0.00 C ATOM 502 CE2 TYR A 3 -7.571 8.054 -3.092 1.00 0.00 C ATOM 503 CZ TYR A 3 -6.302 7.990 -2.573 1.00 0.00 C ATOM 504 OH TYR A 3 -5.396 8.975 -2.872 1.00 0.00 O ATOM 0 H TYR A 3 -10.312 4.939 -3.838 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.068 3.545 -2.797 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -10.141 5.387 -1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.959 4.597 -0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.571 5.157 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.475 7.128 -3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.940 6.905 -1.340 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.853 8.872 -3.738 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.487 8.637 -2.732 1.00 0.00 H new ATOM 514 N SER A 4 -11.057 2.565 -1.968 1.00 0.00 N ATOM 515 CA SER A 4 -11.853 1.456 -1.492 1.00 0.00 C ATOM 516 C SER A 4 -11.502 0.165 -2.264 1.00 0.00 C ATOM 517 O SER A 4 -11.487 -0.928 -1.686 1.00 0.00 O ATOM 518 CB SER A 4 -13.328 1.802 -1.651 1.00 0.00 C ATOM 519 OG SER A 4 -13.610 3.050 -1.026 1.00 0.00 O ATOM 0 H SER A 4 -11.612 3.338 -2.335 1.00 0.00 H new ATOM 0 HA SER A 4 -11.638 1.277 -0.438 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.586 1.850 -2.709 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.943 1.018 -1.209 1.00 0.00 H new ATOM 0 HG SER A 4 -14.560 3.263 -1.136 1.00 0.00 H new ATOM 525 N ALA A 5 -11.211 0.297 -3.563 1.00 0.00 N ATOM 526 CA ALA A 5 -10.798 -0.841 -4.382 1.00 0.00 C ATOM 527 C ALA A 5 -9.438 -1.340 -3.925 1.00 0.00 C ATOM 528 O ALA A 5 -9.224 -2.546 -3.788 1.00 0.00 O ATOM 529 CB ALA A 5 -10.753 -0.462 -5.858 1.00 0.00 C ATOM 0 H ALA A 5 -11.255 1.183 -4.067 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.531 -1.638 -4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.443 -1.326 -6.446 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.743 -0.139 -6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.041 0.350 -6.003 1.00 0.00 H new ATOM 535 N LEU A 6 -8.533 -0.394 -3.670 1.00 0.00 N ATOM 536 CA LEU A 6 -7.192 -0.693 -3.173 1.00 0.00 C ATOM 537 C LEU A 6 -7.289 -1.473 -1.863 1.00 0.00 C ATOM 538 O LEU A 6 -6.699 -2.542 -1.728 1.00 0.00 O ATOM 539 CB LEU A 6 -6.392 0.612 -2.950 1.00 0.00 C ATOM 540 CG LEU A 6 -4.932 0.439 -2.507 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.131 -0.238 -3.600 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.301 1.780 -2.113 1.00 0.00 C ATOM 0 H LEU A 6 -8.711 0.602 -3.803 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.671 -1.297 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.404 1.185 -3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.910 1.209 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.920 -0.196 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.097 -0.355 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.559 -1.218 -3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.160 0.372 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.268 1.619 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.324 2.458 -2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.862 2.217 -1.287 1.00 0.00 H new ATOM 554 N ALA A 7 -8.089 -0.949 -0.933 1.00 0.00 N ATOM 555 CA ALA A 7 -8.308 -1.576 0.372 1.00 0.00 C ATOM 556 C ALA A 7 -8.800 -3.001 0.197 1.00 0.00 C ATOM 557 O ALA A 7 -8.264 -3.941 0.795 1.00 0.00 O ATOM 558 CB ALA A 7 -9.317 -0.770 1.176 1.00 0.00 C ATOM 0 H ALA A 7 -8.604 -0.078 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.361 -1.598 0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.473 -1.245 2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.939 0.242 1.324 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.263 -0.729 0.636 1.00 0.00 H new ATOM 564 N ASN A 8 -9.790 -3.145 -0.663 1.00 0.00 N ATOM 565 CA ASN A 8 -10.378 -4.431 -0.994 1.00 0.00 C ATOM 566 C ASN A 8 -9.325 -5.392 -1.557 1.00 0.00 C ATOM 567 O ASN A 8 -9.263 -6.542 -1.171 1.00 0.00 O ATOM 568 CB ASN A 8 -11.550 -4.219 -1.976 1.00 0.00 C ATOM 569 CG ASN A 8 -12.155 -5.498 -2.524 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.025 -6.106 -1.908 1.00 0.00 O ATOM 571 ND2 ASN A 8 -11.767 -5.862 -3.707 1.00 0.00 N ATOM 0 H ASN A 8 -10.215 -2.362 -1.159 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.767 -4.894 -0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.331 -3.650 -1.471 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.202 -3.611 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.188 -6.677 -4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.041 -5.333 -4.191 1.00 0.00 H new ATOM 578 N LYS A 9 -8.480 -4.899 -2.432 1.00 0.00 N ATOM 579 CA LYS A 9 -7.422 -5.708 -3.024 1.00 0.00 C ATOM 580 C LYS A 9 -6.384 -6.155 -2.023 1.00 0.00 C ATOM 581 O LYS A 9 -6.112 -7.353 -1.916 1.00 0.00 O ATOM 582 CB LYS A 9 -6.775 -5.006 -4.223 1.00 0.00 C ATOM 583 CG LYS A 9 -7.400 -5.348 -5.562 1.00 0.00 C ATOM 584 CD LYS A 9 -7.040 -6.775 -5.965 1.00 0.00 C ATOM 585 CE LYS A 9 -7.704 -7.190 -7.261 1.00 0.00 C ATOM 586 NZ LYS A 9 -9.168 -7.235 -7.137 1.00 0.00 N ATOM 0 H LYS A 9 -8.500 -3.932 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.907 -6.614 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.835 -3.928 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.717 -5.266 -4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.483 -5.242 -5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.052 -4.649 -6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.958 -6.859 -6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.337 -7.460 -5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.428 -6.491 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.335 -8.171 -7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.571 -7.728 -7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.427 -7.744 -6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.543 -6.266 -7.096 1.00 0.00 H new ATOM 600 N CYS A 10 -5.841 -5.232 -1.283 1.00 0.00 N ATOM 601 CA CYS A 10 -4.785 -5.535 -0.325 1.00 0.00 C ATOM 602 C CYS A 10 -5.291 -6.437 0.786 1.00 0.00 C ATOM 603 O CYS A 10 -4.568 -7.310 1.258 1.00 0.00 O ATOM 604 CB CYS A 10 -4.253 -4.258 0.294 1.00 0.00 C ATOM 605 SG CYS A 10 -3.779 -2.961 -0.885 1.00 0.00 S ATOM 0 H CYS A 10 -6.107 -4.248 -1.316 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.991 -6.048 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.012 -3.856 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.385 -4.505 0.906 1.00 0.00 H new ATOM 610 N CYS A 11 -6.526 -6.245 1.183 1.00 0.00 N ATOM 611 CA CYS A 11 -7.063 -7.007 2.270 1.00 0.00 C ATOM 612 C CYS A 11 -7.465 -8.402 1.797 1.00 0.00 C ATOM 613 O CYS A 11 -7.389 -9.372 2.563 1.00 0.00 O ATOM 614 CB CYS A 11 -8.244 -6.278 2.913 1.00 0.00 C ATOM 615 SG CYS A 11 -8.603 -6.811 4.620 1.00 0.00 S ATOM 0 H CYS A 11 -7.170 -5.571 0.769 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.289 -7.118 3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.041 -5.207 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.132 -6.434 2.300 1.00 0.00 H new ATOM 620 N HIS A 12 -7.861 -8.522 0.529 1.00 0.00 N ATOM 621 CA HIS A 12 -8.256 -9.821 -0.002 1.00 0.00 C ATOM 622 C HIS A 12 -7.066 -10.641 -0.414 1.00 0.00 C ATOM 623 O HIS A 12 -6.861 -11.746 0.081 1.00 0.00 O ATOM 624 CB HIS A 12 -9.226 -9.694 -1.180 1.00 0.00 C ATOM 625 CG HIS A 12 -10.627 -9.340 -0.791 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.735 -9.685 -1.526 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.085 -8.650 0.275 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.809 -9.210 -0.904 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.470 -8.570 0.204 1.00 0.00 N ATOM 0 H HIS A 12 -7.915 -7.750 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.770 -10.334 0.811 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.849 -8.935 -1.865 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.241 -10.637 -1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.473 -8.228 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.823 -9.330 -1.256 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.096 -8.113 0.868 1.00 0.00 H new ATOM 637 N VAL A 13 -6.270 -10.102 -1.291 1.00 0.00 N ATOM 638 CA VAL A 13 -5.153 -10.844 -1.845 1.00 0.00 C ATOM 639 C VAL A 13 -3.825 -10.191 -1.526 1.00 0.00 C ATOM 640 O VAL A 13 -2.830 -10.860 -1.198 1.00 0.00 O ATOM 641 CB VAL A 13 -5.306 -11.052 -3.375 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.425 -12.037 -3.661 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.598 -9.738 -4.104 1.00 0.00 C ATOM 0 H VAL A 13 -6.366 -9.150 -1.644 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.164 -11.824 -1.368 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.358 -11.445 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.522 -12.174 -4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.196 -12.994 -3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.361 -11.651 -3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.698 -9.929 -5.172 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.525 -9.309 -3.724 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.779 -9.039 -3.935 1.00 0.00 H new ATOM 653 N GLY A 14 -3.817 -8.917 -1.641 1.00 0.00 N ATOM 654 CA GLY A 14 -2.672 -8.132 -1.364 1.00 0.00 C ATOM 655 C GLY A 14 -2.454 -7.152 -2.458 1.00 0.00 C ATOM 656 O GLY A 14 -3.194 -7.156 -3.452 1.00 0.00 O ATOM 0 H GLY A 14 -4.628 -8.375 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.799 -7.609 -0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.797 -8.774 -1.259 1.00 0.00 H new ATOM 660 N CYS A 15 -1.487 -6.321 -2.305 1.00 0.00 N ATOM 661 CA CYS A 15 -1.192 -5.319 -3.289 1.00 0.00 C ATOM 662 C CYS A 15 0.247 -4.949 -3.217 1.00 0.00 C ATOM 663 O CYS A 15 0.920 -5.208 -2.200 1.00 0.00 O ATOM 664 CB CYS A 15 -2.040 -4.088 -3.052 1.00 0.00 C ATOM 665 SG CYS A 15 -1.880 -3.416 -1.373 1.00 0.00 S ATOM 0 H CYS A 15 -0.870 -6.309 -1.493 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.415 -5.722 -4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.760 -3.319 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.085 -4.334 -3.239 1.00 0.00 H new ATOM 670 N THR A 16 0.735 -4.361 -4.263 1.00 0.00 N ATOM 671 CA THR A 16 2.066 -3.933 -4.298 1.00 0.00 C ATOM 672 C THR A 16 2.200 -2.610 -3.584 1.00 0.00 C ATOM 673 O THR A 16 1.238 -1.845 -3.436 1.00 0.00 O ATOM 674 CB THR A 16 2.610 -3.823 -5.740 1.00 0.00 C ATOM 675 OG1 THR A 16 1.768 -2.975 -6.521 1.00 0.00 O ATOM 676 CG2 THR A 16 2.708 -5.191 -6.390 1.00 0.00 C ATOM 0 H THR A 16 0.205 -4.171 -5.113 1.00 0.00 H new ATOM 0 HA THR A 16 2.666 -4.686 -3.787 1.00 0.00 H new ATOM 0 HB THR A 16 3.610 -3.392 -5.692 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.123 -2.911 -7.432 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.093 -5.085 -7.404 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.381 -5.822 -5.810 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.720 -5.650 -6.424 1.00 0.00 H new ATOM 684 N LYS A 17 3.366 -2.346 -3.150 1.00 0.00 N ATOM 685 CA LYS A 17 3.686 -1.119 -2.451 1.00 0.00 C ATOM 686 C LYS A 17 3.539 0.060 -3.413 1.00 0.00 C ATOM 687 O LYS A 17 3.096 1.139 -3.028 1.00 0.00 O ATOM 688 CB LYS A 17 5.087 -1.277 -1.856 1.00 0.00 C ATOM 689 CG LYS A 17 5.529 -0.233 -0.855 1.00 0.00 C ATOM 690 CD LYS A 17 4.501 0.009 0.262 1.00 0.00 C ATOM 691 CE LYS A 17 4.255 -1.205 1.155 1.00 0.00 C ATOM 692 NZ LYS A 17 5.420 -1.537 1.988 1.00 0.00 N ATOM 0 H LYS A 17 4.161 -2.976 -3.261 1.00 0.00 H new ATOM 0 HA LYS A 17 3.004 -0.914 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.142 -2.253 -1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.805 -1.285 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.474 -0.544 -0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.716 0.705 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.841 0.839 0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.556 0.313 -0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.396 -1.011 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.000 -2.063 0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.119 -2.135 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.121 -2.050 1.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.846 -0.662 2.354 1.00 0.00 H new ATOM 706 N ARG A 18 3.819 -0.194 -4.679 1.00 0.00 N ATOM 707 CA ARG A 18 3.575 0.796 -5.731 1.00 0.00 C ATOM 708 C ARG A 18 2.081 0.990 -5.989 1.00 0.00 C ATOM 709 O ARG A 18 1.665 2.023 -6.512 1.00 0.00 O ATOM 710 CB ARG A 18 4.285 0.476 -7.039 1.00 0.00 C ATOM 711 CG ARG A 18 5.772 0.760 -7.036 1.00 0.00 C ATOM 712 CD ARG A 18 6.373 0.527 -8.413 1.00 0.00 C ATOM 713 NE ARG A 18 6.242 -0.869 -8.844 1.00 0.00 N ATOM 714 CZ ARG A 18 5.587 -1.297 -9.936 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.919 -0.444 -10.709 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.615 -2.584 -10.248 1.00 0.00 N ATOM 0 H ARG A 18 4.215 -1.074 -5.010 1.00 0.00 H new ATOM 0 HA ARG A 18 3.997 1.726 -5.351 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.130 -0.577 -7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.820 1.052 -7.839 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.949 1.790 -6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.267 0.120 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.882 1.177 -9.137 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.427 0.804 -8.400 1.00 0.00 H new ATOM 0 HE ARG A 18 6.688 -1.578 -8.262 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.900 0.549 -10.475 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.426 -0.783 -11.535 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.131 -3.240 -9.661 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.121 -2.919 -11.075 1.00 0.00 H new ATOM 730 N SER A 19 1.288 0.016 -5.594 1.00 0.00 N ATOM 731 CA SER A 19 -0.139 0.063 -5.773 1.00 0.00 C ATOM 732 C SER A 19 -0.698 1.064 -4.787 1.00 0.00 C ATOM 733 O SER A 19 -1.600 1.814 -5.116 1.00 0.00 O ATOM 734 CB SER A 19 -0.765 -1.337 -5.590 1.00 0.00 C ATOM 735 OG SER A 19 -2.157 -1.370 -5.874 1.00 0.00 O ATOM 0 H SER A 19 1.622 -0.833 -5.138 1.00 0.00 H new ATOM 0 HA SER A 19 -0.385 0.377 -6.787 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.251 -2.045 -6.240 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.602 -1.669 -4.565 1.00 0.00 H new ATOM 0 HG SER A 19 -2.496 -2.280 -5.743 1.00 0.00 H new ATOM 741 N LEU A 20 -0.141 1.096 -3.576 1.00 0.00 N ATOM 742 CA LEU A 20 -0.540 2.138 -2.632 1.00 0.00 C ATOM 743 C LEU A 20 0.034 3.430 -3.100 1.00 0.00 C ATOM 744 O LEU A 20 -0.655 4.431 -3.153 1.00 0.00 O ATOM 745 CB LEU A 20 -0.098 1.914 -1.164 1.00 0.00 C ATOM 746 CG LEU A 20 -0.355 0.571 -0.464 1.00 0.00 C ATOM 747 CD1 LEU A 20 -1.709 0.006 -0.704 1.00 0.00 C ATOM 748 CD2 LEU A 20 0.734 -0.436 -0.679 1.00 0.00 C ATOM 0 H LEU A 20 0.561 0.439 -3.235 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.630 2.126 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.975 2.098 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.578 2.686 -0.563 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.331 0.819 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.807 -0.942 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.464 0.704 -0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.850 -0.159 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.484 -1.359 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.836 -0.639 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.674 -0.043 -0.293 1.00 0.00 H new ATOM 760 N ALA A 21 1.283 3.366 -3.494 1.00 0.00 N ATOM 761 CA ALA A 21 2.062 4.547 -3.944 1.00 0.00 C ATOM 762 C ALA A 21 1.372 5.381 -5.034 1.00 0.00 C ATOM 763 O ALA A 21 1.497 6.604 -5.056 1.00 0.00 O ATOM 764 CB ALA A 21 3.437 4.137 -4.416 1.00 0.00 C ATOM 0 H ALA A 21 1.813 2.495 -3.520 1.00 0.00 H new ATOM 0 HA ALA A 21 2.140 5.187 -3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.988 5.019 -4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.973 3.654 -3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.343 3.441 -5.250 1.00 0.00 H new ATOM 770 N ARG A 22 0.628 4.731 -5.916 1.00 0.00 N ATOM 771 CA ARG A 22 -0.046 5.442 -7.011 1.00 0.00 C ATOM 772 C ARG A 22 -1.313 6.163 -6.546 1.00 0.00 C ATOM 773 O ARG A 22 -1.936 6.896 -7.299 1.00 0.00 O ATOM 774 CB ARG A 22 -0.297 4.531 -8.228 1.00 0.00 C ATOM 775 CG ARG A 22 -1.082 3.264 -7.949 1.00 0.00 C ATOM 776 CD ARG A 22 -1.078 2.359 -9.168 1.00 0.00 C ATOM 777 NE ARG A 22 -1.720 1.060 -8.917 1.00 0.00 N ATOM 778 CZ ARG A 22 -1.172 -0.137 -9.216 1.00 0.00 C ATOM 779 NH1 ARG A 22 0.046 -0.208 -9.770 1.00 0.00 N ATOM 780 NH2 ARG A 22 -1.841 -1.255 -8.955 1.00 0.00 N ATOM 0 H ARG A 22 0.472 3.723 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 22 0.640 6.220 -7.345 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.828 5.106 -8.986 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.666 4.253 -8.656 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.648 2.740 -7.098 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.107 3.516 -7.679 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.592 2.860 -9.988 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.049 2.195 -9.489 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.645 1.064 -8.487 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.566 0.646 -9.969 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.453 -1.116 -9.993 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.767 -1.208 -8.530 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.429 -2.160 -9.180 1.00 0.00 H new ATOM 794 N PHE A 23 -1.679 5.949 -5.310 1.00 0.00 N ATOM 795 CA PHE A 23 -2.796 6.646 -4.710 1.00 0.00 C ATOM 796 C PHE A 23 -2.270 7.523 -3.603 1.00 0.00 C ATOM 797 O PHE A 23 -2.402 8.748 -3.623 1.00 0.00 O ATOM 798 CB PHE A 23 -3.845 5.665 -4.169 1.00 0.00 C ATOM 799 CG PHE A 23 -4.510 4.829 -5.221 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.525 5.353 -5.994 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.121 3.524 -5.434 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.138 4.587 -6.963 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.730 2.753 -6.399 1.00 0.00 C ATOM 804 CZ PHE A 23 -5.740 3.285 -7.165 1.00 0.00 C ATOM 0 H PHE A 23 -1.214 5.288 -4.687 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.289 7.254 -5.468 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.368 5.005 -3.445 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.609 6.228 -3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.843 6.373 -5.839 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.328 3.100 -4.836 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.930 5.009 -7.563 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.415 1.732 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.220 2.683 -7.923 1.00 0.00 H new ATOM 814 N CYS A 24 -1.641 6.885 -2.674 1.00 0.00 N ATOM 815 CA CYS A 24 -1.012 7.523 -1.543 1.00 0.00 C ATOM 816 C CYS A 24 -0.114 6.511 -0.900 1.00 0.00 C ATOM 817 O CYS A 24 -0.560 5.672 -0.113 1.00 0.00 O ATOM 818 CB CYS A 24 -2.037 8.068 -0.530 1.00 0.00 C ATOM 819 SG CYS A 24 -1.328 8.950 0.941 1.00 0.00 S ATOM 0 H CYS A 24 -1.541 5.870 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.444 8.388 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.707 8.751 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.645 7.236 -0.173 1.00 0.00 H new HETATM 824 N NH2 A 25 1.124 6.527 -1.293 1.00 0.00 N TER 827 NH2 A 25