USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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: A 13 SER OG : rot 120:sc= 1.22 USER MOD Set 1.2: A 15 THR OG1 : rot -72:sc= 1.21 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.048 (180deg=-0.048) USER MOD Single : A 4 GLN : amide:sc= 0.197 X(o=0.2,f=0) USER MOD Single : A 5 THR OG1 : rot 61:sc= 0.534 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0342 USER MOD Single : A 14 MET CE :methyl -164:sc= -0.0291 (180deg=-0.33) USER MOD Single : A 18 SER OG : rot 70:sc= 1.23 USER MOD Single : B 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 160:sc= 1.01! (180deg=-0.494!) USER MOD Single : B 3 SER OG : rot 180:sc= -0.296 USER MOD Single : B 11 TYR OH : rot 180:sc= -0.0263 USER MOD Single : B 14 THR OG1 : rot 90:sc= 1.31 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 88:sc= 1.27 USER MOD Single : B 22 SER OG : rot 69:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -11.925 -1.749 13.294 1.00 0.00 N ATOM 2 CA LYS B 1 -10.654 -1.388 12.685 1.00 0.00 C ATOM 3 C LYS B 1 -10.780 -1.370 11.166 1.00 0.00 C ATOM 4 O LYS B 1 -11.311 -2.305 10.571 1.00 0.00 O ATOM 5 CB LYS B 1 -9.557 -2.375 13.115 1.00 0.00 C ATOM 6 CG LYS B 1 -8.201 -2.124 12.463 1.00 0.00 C ATOM 7 CD LYS B 1 -7.979 -3.029 11.257 1.00 0.00 C ATOM 8 CE LYS B 1 -6.843 -2.524 10.381 1.00 0.00 C ATOM 9 NZ LYS B 1 -6.681 -3.344 9.154 1.00 0.00 N ATOM 0 H1 LYS B 1 -11.824 -1.757 14.329 1.00 0.00 H new ATOM 0 H2 LYS B 1 -12.650 -1.054 13.022 1.00 0.00 H new ATOM 0 H3 LYS B 1 -12.211 -2.694 12.967 1.00 0.00 H new ATOM 0 HA LYS B 1 -10.378 -0.389 13.024 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -9.442 -2.324 14.198 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -9.881 -3.388 12.876 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -8.134 -1.081 12.153 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -7.409 -2.291 13.194 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -7.756 -4.040 11.596 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -8.895 -3.085 10.669 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -7.033 -1.488 10.102 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -5.913 -2.535 10.950 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -6.156 -2.800 8.440 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -6.156 -4.212 9.383 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -7.618 -3.595 8.778 1.00 0.00 H new ATOM 23 N GLU B 2 -10.301 -0.298 10.553 1.00 0.00 N ATOM 24 CA GLU B 2 -10.338 -0.163 9.108 1.00 0.00 C ATOM 25 C GLU B 2 -9.118 0.619 8.638 1.00 0.00 C ATOM 26 O GLU B 2 -8.541 1.402 9.397 1.00 0.00 O ATOM 27 CB GLU B 2 -11.629 0.526 8.652 1.00 0.00 C ATOM 28 CG GLU B 2 -11.852 0.466 7.146 1.00 0.00 C ATOM 29 CD GLU B 2 -11.650 -0.928 6.583 1.00 0.00 C ATOM 30 OE1 GLU B 2 -10.498 -1.273 6.256 1.00 0.00 O ATOM 31 OE2 GLU B 2 -12.637 -1.682 6.463 1.00 0.00 O ATOM 0 H GLU B 2 -9.880 0.494 11.039 1.00 0.00 H new ATOM 0 HA GLU B 2 -10.320 -1.158 8.663 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -12.477 0.061 9.155 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -11.605 1.569 8.966 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -12.863 0.803 6.918 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -11.167 1.156 6.653 1.00 0.00 H new ATOM 38 N SER B 3 -8.716 0.380 7.402 1.00 0.00 N ATOM 39 CA SER B 3 -7.566 1.041 6.811 1.00 0.00 C ATOM 40 C SER B 3 -7.723 1.070 5.294 1.00 0.00 C ATOM 41 O SER B 3 -8.817 0.840 4.780 1.00 0.00 O ATOM 42 CB SER B 3 -6.284 0.312 7.217 1.00 0.00 C ATOM 43 OG SER B 3 -6.155 0.257 8.630 1.00 0.00 O ATOM 0 H SER B 3 -9.180 -0.280 6.778 1.00 0.00 H new ATOM 0 HA SER B 3 -7.502 2.067 7.173 1.00 0.00 H new ATOM 0 HB2 SER B 3 -6.292 -0.699 6.809 1.00 0.00 H new ATOM 0 HB3 SER B 3 -5.421 0.822 6.789 1.00 0.00 H new ATOM 0 HG SER B 3 -5.329 -0.215 8.865 1.00 0.00 H new ATOM 49 N VAL B 4 -6.650 1.359 4.573 1.00 0.00 N ATOM 50 CA VAL B 4 -6.735 1.398 3.121 1.00 0.00 C ATOM 51 C VAL B 4 -6.677 -0.013 2.550 1.00 0.00 C ATOM 52 O VAL B 4 -5.707 -0.746 2.750 1.00 0.00 O ATOM 53 CB VAL B 4 -5.645 2.285 2.471 1.00 0.00 C ATOM 54 CG1 VAL B 4 -5.911 3.753 2.765 1.00 0.00 C ATOM 55 CG2 VAL B 4 -4.248 1.896 2.932 1.00 0.00 C ATOM 0 H VAL B 4 -5.729 1.566 4.959 1.00 0.00 H new ATOM 0 HA VAL B 4 -7.695 1.854 2.877 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.691 2.124 1.394 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -5.136 4.363 2.301 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -6.884 4.034 2.362 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -5.904 3.915 3.843 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -3.513 2.543 2.452 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.178 2.007 4.014 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.051 0.859 2.660 1.00 0.00 H new ATOM 65 N ARG B 5 -7.741 -0.397 1.867 1.00 0.00 N ATOM 66 CA ARG B 5 -7.825 -1.719 1.273 1.00 0.00 C ATOM 67 C ARG B 5 -7.361 -1.681 -0.170 1.00 0.00 C ATOM 68 O ARG B 5 -8.138 -1.421 -1.087 1.00 0.00 O ATOM 69 CB ARG B 5 -9.246 -2.267 1.377 1.00 0.00 C ATOM 70 CG ARG B 5 -9.655 -2.560 2.807 1.00 0.00 C ATOM 71 CD ARG B 5 -11.082 -3.066 2.901 1.00 0.00 C ATOM 72 NE ARG B 5 -11.504 -3.205 4.290 1.00 0.00 N ATOM 73 CZ ARG B 5 -11.354 -4.308 5.014 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.828 -5.403 4.473 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.726 -4.304 6.286 1.00 0.00 N ATOM 0 H ARG B 5 -8.560 0.190 1.710 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.166 -2.389 1.825 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -9.941 -1.548 0.944 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.323 -3.180 0.787 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -8.979 -3.302 3.232 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.552 -1.655 3.406 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -11.749 -2.377 2.383 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.163 -4.029 2.396 1.00 0.00 H new ATOM 0 HE ARG B 5 -11.944 -2.400 4.736 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -10.537 -5.399 3.496 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -10.716 -6.246 5.036 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -12.123 -3.460 6.699 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.616 -5.145 6.852 1.00 0.00 H new ATOM 89 N LEU B 6 -6.078 -1.922 -0.353 1.00 0.00 N ATOM 90 CA LEU B 6 -5.473 -1.916 -1.669 1.00 0.00 C ATOM 91 C LEU B 6 -5.162 -3.343 -2.101 1.00 0.00 C ATOM 92 O LEU B 6 -4.275 -3.992 -1.547 1.00 0.00 O ATOM 93 CB LEU B 6 -4.203 -1.072 -1.645 1.00 0.00 C ATOM 94 CG LEU B 6 -4.359 0.313 -1.015 1.00 0.00 C ATOM 95 CD1 LEU B 6 -2.998 0.906 -0.695 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.139 1.236 -1.939 1.00 0.00 C ATOM 0 H LEU B 6 -5.427 -2.127 0.405 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.168 -1.481 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.432 -1.618 -1.100 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.846 -0.951 -2.668 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.917 0.207 -0.085 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.127 1.891 -0.247 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.473 0.255 0.004 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.416 0.997 -1.612 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.240 2.216 -1.474 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.608 1.336 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.129 0.817 -2.121 1.00 0.00 H new ATOM 108 N CYS B 7 -5.897 -3.829 -3.085 1.00 0.00 N ATOM 109 CA CYS B 7 -5.717 -5.190 -3.565 1.00 0.00 C ATOM 110 C CYS B 7 -4.850 -5.243 -4.822 1.00 0.00 C ATOM 111 O CYS B 7 -5.225 -4.714 -5.868 1.00 0.00 O ATOM 112 CB CYS B 7 -7.082 -5.819 -3.842 1.00 0.00 C ATOM 113 SG CYS B 7 -8.424 -5.162 -2.791 1.00 0.00 S ATOM 0 H CYS B 7 -6.625 -3.303 -3.568 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.199 -5.754 -2.789 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.341 -5.657 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.012 -6.897 -3.694 1.00 0.00 H new ATOM 118 N GLY B 8 -3.686 -5.880 -4.693 1.00 0.00 N ATOM 119 CA GLY B 8 -2.758 -6.042 -5.809 1.00 0.00 C ATOM 120 C GLY B 8 -2.419 -4.754 -6.529 1.00 0.00 C ATOM 121 O GLY B 8 -1.624 -3.958 -6.037 1.00 0.00 O ATOM 0 H GLY B 8 -3.363 -6.295 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.836 -6.491 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.188 -6.743 -6.525 1.00 0.00 H new ATOM 125 N LEU B 9 -3.033 -4.558 -7.693 1.00 0.00 N ATOM 126 CA LEU B 9 -2.795 -3.377 -8.517 1.00 0.00 C ATOM 127 C LEU B 9 -2.989 -2.093 -7.721 1.00 0.00 C ATOM 128 O LEU B 9 -2.193 -1.162 -7.836 1.00 0.00 O ATOM 129 CB LEU B 9 -3.729 -3.381 -9.730 1.00 0.00 C ATOM 130 CG LEU B 9 -3.553 -4.563 -10.686 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.626 -4.539 -11.763 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.167 -4.544 -11.314 1.00 0.00 C ATOM 0 H LEU B 9 -3.708 -5.212 -8.090 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.760 -3.413 -8.856 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.759 -3.372 -9.375 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.577 -2.457 -10.288 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.657 -5.485 -10.114 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.486 -5.386 -12.435 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.610 -4.603 -11.298 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.552 -3.611 -12.330 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.062 -5.392 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.033 -3.617 -11.871 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.412 -4.609 -10.531 1.00 0.00 H new ATOM 144 N GLU B 10 -4.037 -2.057 -6.909 1.00 0.00 N ATOM 145 CA GLU B 10 -4.331 -0.887 -6.092 1.00 0.00 C ATOM 146 C GLU B 10 -3.206 -0.643 -5.091 1.00 0.00 C ATOM 147 O GLU B 10 -2.824 0.497 -4.830 1.00 0.00 O ATOM 148 CB GLU B 10 -5.663 -1.067 -5.356 1.00 0.00 C ATOM 149 CG GLU B 10 -6.808 -1.515 -6.255 1.00 0.00 C ATOM 150 CD GLU B 10 -6.824 -0.787 -7.584 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.091 0.431 -7.598 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.539 -1.426 -8.618 1.00 0.00 O ATOM 0 H GLU B 10 -4.699 -2.825 -6.798 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.411 -0.020 -6.748 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.531 -1.800 -4.560 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.935 -0.125 -4.880 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.727 -2.587 -6.433 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.755 -1.348 -5.742 1.00 0.00 H new ATOM 159 N TYR B 11 -2.663 -1.727 -4.554 1.00 0.00 N ATOM 160 CA TYR B 11 -1.578 -1.642 -3.587 1.00 0.00 C ATOM 161 C TYR B 11 -0.304 -1.169 -4.269 1.00 0.00 C ATOM 162 O TYR B 11 0.295 -0.174 -3.866 1.00 0.00 O ATOM 163 CB TYR B 11 -1.349 -3.004 -2.923 1.00 0.00 C ATOM 164 CG TYR B 11 -0.191 -3.021 -1.952 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.255 -2.322 -0.755 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.969 -3.732 -2.236 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.803 -2.330 0.132 1.00 0.00 C ATOM 168 CE2 TYR B 11 2.031 -3.745 -1.352 1.00 0.00 C ATOM 169 CZ TYR B 11 1.942 -3.042 -0.170 1.00 0.00 C ATOM 170 OH TYR B 11 2.996 -3.045 0.710 1.00 0.00 O ATOM 0 H TYR B 11 -2.958 -2.679 -4.773 1.00 0.00 H new ATOM 0 HA TYR B 11 -1.852 -0.921 -2.817 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.257 -3.299 -2.397 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.173 -3.751 -3.697 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.147 -1.763 -0.513 1.00 0.00 H new ATOM 0 HD2 TYR B 11 1.041 -4.283 -3.162 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.737 -1.780 1.059 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.926 -4.303 -1.586 1.00 0.00 H new ATOM 0 HH TYR B 11 3.722 -3.595 0.349 1.00 0.00 H new ATOM 180 N ILE B 12 0.077 -1.881 -5.321 1.00 0.00 N ATOM 181 CA ILE B 12 1.277 -1.570 -6.086 1.00 0.00 C ATOM 182 C ILE B 12 1.268 -0.119 -6.567 1.00 0.00 C ATOM 183 O ILE B 12 2.261 0.596 -6.431 1.00 0.00 O ATOM 184 CB ILE B 12 1.402 -2.512 -7.303 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.477 -3.969 -6.845 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.621 -2.158 -8.142 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.193 -4.959 -7.952 1.00 0.00 C ATOM 0 H ILE B 12 -0.437 -2.691 -5.668 1.00 0.00 H new ATOM 0 HA ILE B 12 2.132 -1.714 -5.426 1.00 0.00 H new ATOM 0 HB ILE B 12 0.514 -2.385 -7.922 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.469 -4.164 -6.438 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.764 -4.125 -6.035 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.686 -2.836 -8.993 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.530 -1.133 -8.501 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.521 -2.251 -7.534 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.263 -5.974 -7.560 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.190 -4.789 -8.343 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.921 -4.829 -8.752 1.00 0.00 H new ATOM 199 N ARG B 13 0.128 0.309 -7.101 1.00 0.00 N ATOM 200 CA ARG B 13 -0.028 1.666 -7.615 1.00 0.00 C ATOM 201 C ARG B 13 0.185 2.707 -6.520 1.00 0.00 C ATOM 202 O ARG B 13 0.832 3.729 -6.742 1.00 0.00 O ATOM 203 CB ARG B 13 -1.418 1.836 -8.223 1.00 0.00 C ATOM 204 CG ARG B 13 -1.495 2.907 -9.298 1.00 0.00 C ATOM 205 CD ARG B 13 -2.897 3.005 -9.879 1.00 0.00 C ATOM 206 NE ARG B 13 -3.419 1.695 -10.275 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.497 1.123 -9.729 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.181 1.747 -8.779 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.893 -0.075 -10.139 1.00 0.00 N ATOM 0 H ARG B 13 -0.707 -0.269 -7.189 1.00 0.00 H new ATOM 0 HA ARG B 13 0.731 1.822 -8.382 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.736 0.884 -8.649 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.123 2.081 -7.429 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.205 3.870 -8.877 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.784 2.680 -10.093 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.564 3.454 -9.143 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.885 3.668 -10.744 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.930 1.188 -11.013 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -4.886 2.670 -8.460 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.002 1.304 -8.367 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.375 -0.560 -10.871 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.716 -0.511 -9.722 1.00 0.00 H new ATOM 223 N THR B 14 -0.358 2.446 -5.342 1.00 0.00 N ATOM 224 CA THR B 14 -0.221 3.372 -4.232 1.00 0.00 C ATOM 225 C THR B 14 1.207 3.362 -3.684 1.00 0.00 C ATOM 226 O THR B 14 1.747 4.410 -3.328 1.00 0.00 O ATOM 227 CB THR B 14 -1.222 3.049 -3.107 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.531 2.869 -3.665 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.264 4.167 -2.075 1.00 0.00 C ATOM 0 H THR B 14 -0.895 1.605 -5.131 1.00 0.00 H new ATOM 0 HA THR B 14 -0.442 4.370 -4.611 1.00 0.00 H new ATOM 0 HB THR B 14 -0.897 2.133 -2.613 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.661 1.925 -3.896 1.00 0.00 H new ATOM 0 HG21 THR B 14 -1.979 3.913 -1.292 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.275 4.294 -1.636 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.569 5.096 -2.557 1.00 0.00 H new ATOM 237 N VAL B 15 1.824 2.183 -3.642 1.00 0.00 N ATOM 238 CA VAL B 15 3.189 2.055 -3.143 1.00 0.00 C ATOM 239 C VAL B 15 4.153 2.871 -3.997 1.00 0.00 C ATOM 240 O VAL B 15 4.872 3.728 -3.484 1.00 0.00 O ATOM 241 CB VAL B 15 3.655 0.582 -3.104 1.00 0.00 C ATOM 242 CG1 VAL B 15 5.143 0.484 -2.791 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.852 -0.201 -2.081 1.00 0.00 C ATOM 0 H VAL B 15 1.401 1.306 -3.947 1.00 0.00 H new ATOM 0 HA VAL B 15 3.191 2.439 -2.123 1.00 0.00 H new ATOM 0 HB VAL B 15 3.486 0.151 -4.091 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.442 -0.564 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.712 1.008 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.341 0.937 -1.820 1.00 0.00 H new ATOM 0 HG21 VAL B 15 3.193 -1.236 -2.066 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.991 0.241 -1.094 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.795 -0.170 -2.347 1.00 0.00 H new ATOM 253 N ILE B 16 4.139 2.627 -5.306 1.00 0.00 N ATOM 254 CA ILE B 16 5.023 3.346 -6.217 1.00 0.00 C ATOM 255 C ILE B 16 4.740 4.846 -6.174 1.00 0.00 C ATOM 256 O ILE B 16 5.648 5.661 -6.332 1.00 0.00 O ATOM 257 CB ILE B 16 4.915 2.827 -7.671 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.476 2.928 -8.186 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.417 1.391 -7.751 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.277 2.362 -9.578 1.00 0.00 C ATOM 0 H ILE B 16 3.530 1.943 -5.755 1.00 0.00 H new ATOM 0 HA ILE B 16 6.043 3.164 -5.877 1.00 0.00 H new ATOM 0 HB ILE B 16 5.540 3.453 -8.308 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.816 2.404 -7.494 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.173 3.975 -8.184 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.337 1.034 -8.778 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.459 1.352 -7.433 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.815 0.758 -7.099 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.232 2.471 -9.869 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.909 2.901 -10.284 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.546 1.306 -9.583 1.00 0.00 H new ATOM 272 N TYR B 17 3.481 5.202 -5.934 1.00 0.00 N ATOM 273 CA TYR B 17 3.086 6.600 -5.845 1.00 0.00 C ATOM 274 C TYR B 17 3.725 7.247 -4.620 1.00 0.00 C ATOM 275 O TYR B 17 4.336 8.312 -4.717 1.00 0.00 O ATOM 276 CB TYR B 17 1.560 6.725 -5.777 1.00 0.00 C ATOM 277 CG TYR B 17 1.068 8.140 -5.559 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.215 9.108 -6.546 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.456 8.507 -4.366 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.766 10.401 -6.349 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.005 9.797 -4.163 1.00 0.00 C ATOM 282 CZ TYR B 17 0.163 10.740 -5.157 1.00 0.00 C ATOM 283 OH TYR B 17 -0.287 12.025 -4.958 1.00 0.00 O ATOM 0 H TYR B 17 2.718 4.539 -5.798 1.00 0.00 H new ATOM 0 HA TYR B 17 3.433 7.117 -6.739 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.133 6.341 -6.703 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.189 6.094 -4.969 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.687 8.846 -7.481 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.331 7.772 -3.585 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.887 11.142 -7.126 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.469 10.066 -3.231 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.688 12.097 -4.067 1.00 0.00 H new ATOM 293 N ILE B 18 3.594 6.589 -3.471 1.00 0.00 N ATOM 294 CA ILE B 18 4.164 7.095 -2.227 1.00 0.00 C ATOM 295 C ILE B 18 5.683 7.177 -2.333 1.00 0.00 C ATOM 296 O ILE B 18 6.285 8.196 -1.985 1.00 0.00 O ATOM 297 CB ILE B 18 3.779 6.207 -1.020 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.263 6.224 -0.807 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.497 6.672 0.243 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.786 5.257 0.257 1.00 0.00 C ATOM 0 H ILE B 18 3.097 5.703 -3.376 1.00 0.00 H new ATOM 0 HA ILE B 18 3.754 8.092 -2.064 1.00 0.00 H new ATOM 0 HB ILE B 18 4.090 5.185 -1.235 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.955 7.233 -0.533 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.770 5.985 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.212 6.034 1.079 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.575 6.612 0.092 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.218 7.703 0.462 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.702 5.326 0.351 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.062 4.241 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.250 5.508 1.211 1.00 0.00 H new ATOM 312 N CYS B 19 6.292 6.111 -2.839 1.00 0.00 N ATOM 313 CA CYS B 19 7.740 6.055 -2.997 1.00 0.00 C ATOM 314 C CYS B 19 8.232 7.193 -3.890 1.00 0.00 C ATOM 315 O CYS B 19 9.245 7.829 -3.598 1.00 0.00 O ATOM 316 CB CYS B 19 8.168 4.706 -3.583 1.00 0.00 C ATOM 317 SG CYS B 19 7.787 3.258 -2.534 1.00 0.00 S ATOM 0 H CYS B 19 5.803 5.271 -3.148 1.00 0.00 H new ATOM 0 HA CYS B 19 8.190 6.167 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.681 4.575 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.242 4.730 -3.768 1.00 0.00 H new ATOM 322 N ALA B 20 7.502 7.458 -4.970 1.00 0.00 N ATOM 323 CA ALA B 20 7.871 8.525 -5.889 1.00 0.00 C ATOM 324 C ALA B 20 7.685 9.888 -5.237 1.00 0.00 C ATOM 325 O ALA B 20 8.576 10.730 -5.291 1.00 0.00 O ATOM 326 CB ALA B 20 7.060 8.440 -7.173 1.00 0.00 C ATOM 0 H ALA B 20 6.656 6.950 -5.228 1.00 0.00 H new ATOM 0 HA ALA B 20 8.925 8.402 -6.139 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.354 9.248 -7.843 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.245 7.481 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.999 8.530 -6.940 1.00 0.00 H new ATOM 332 N SER B 21 6.536 10.090 -4.602 1.00 0.00 N ATOM 333 CA SER B 21 6.230 11.356 -3.942 1.00 0.00 C ATOM 334 C SER B 21 7.289 11.708 -2.898 1.00 0.00 C ATOM 335 O SER B 21 7.637 12.876 -2.723 1.00 0.00 O ATOM 336 CB SER B 21 4.848 11.288 -3.291 1.00 0.00 C ATOM 337 OG SER B 21 3.864 10.896 -4.233 1.00 0.00 O ATOM 0 H SER B 21 5.797 9.390 -4.530 1.00 0.00 H new ATOM 0 HA SER B 21 6.231 12.141 -4.699 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.866 10.580 -2.462 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.590 12.261 -2.873 1.00 0.00 H new ATOM 0 HG SER B 21 3.803 9.918 -4.254 1.00 0.00 H new ATOM 343 N SER B 22 7.817 10.688 -2.230 1.00 0.00 N ATOM 344 CA SER B 22 8.837 10.885 -1.209 1.00 0.00 C ATOM 345 C SER B 22 10.172 11.304 -1.830 1.00 0.00 C ATOM 346 O SER B 22 11.034 11.858 -1.151 1.00 0.00 O ATOM 347 CB SER B 22 9.011 9.602 -0.395 1.00 0.00 C ATOM 348 OG SER B 22 7.764 9.149 0.108 1.00 0.00 O ATOM 0 H SER B 22 7.554 9.714 -2.379 1.00 0.00 H new ATOM 0 HA SER B 22 8.509 11.689 -0.550 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.459 8.828 -1.019 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.698 9.782 0.432 1.00 0.00 H new ATOM 0 HG SER B 22 7.207 8.834 -0.634 1.00 0.00 H new ATOM 354 N ARG B 23 10.336 11.046 -3.124 1.00 0.00 N ATOM 355 CA ARG B 23 11.567 11.404 -3.815 1.00 0.00 C ATOM 356 C ARG B 23 11.430 12.773 -4.477 1.00 0.00 C ATOM 357 O ARG B 23 12.428 13.412 -4.818 1.00 0.00 O ATOM 358 CB ARG B 23 11.942 10.326 -4.850 1.00 0.00 C ATOM 359 CG ARG B 23 11.495 10.622 -6.279 1.00 0.00 C ATOM 360 CD ARG B 23 12.682 10.828 -7.211 1.00 0.00 C ATOM 361 NE ARG B 23 13.373 12.091 -6.947 1.00 0.00 N ATOM 362 CZ ARG B 23 14.375 12.570 -7.680 1.00 0.00 C ATOM 363 NH1 ARG B 23 14.823 11.889 -8.731 1.00 0.00 N ATOM 364 NH2 ARG B 23 14.927 13.735 -7.358 1.00 0.00 N ATOM 0 H ARG B 23 9.636 10.593 -3.711 1.00 0.00 H new ATOM 0 HA ARG B 23 12.371 11.461 -3.081 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.024 10.198 -4.843 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.506 9.377 -4.538 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.883 9.798 -6.646 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.868 11.513 -6.287 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.382 10.001 -7.095 1.00 0.00 H new ATOM 0 HD3 ARG B 23 12.338 10.812 -8.245 1.00 0.00 H new ATOM 0 HE ARG B 23 13.065 12.642 -6.146 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.398 10.995 -8.978 1.00 0.00 H new ATOM 0 HH12 ARG B 23 15.591 12.261 -9.290 1.00 0.00 H new ATOM 0 HH21 ARG B 23 14.582 14.257 -6.552 1.00 0.00 H new ATOM 0 HH22 ARG B 23 15.695 14.107 -7.916 1.00 0.00 H new ATOM 378 N TRP B 24 10.194 13.214 -4.666 1.00 0.00 N ATOM 379 CA TRP B 24 9.934 14.506 -5.284 1.00 0.00 C ATOM 380 C TRP B 24 9.947 15.608 -4.232 1.00 0.00 C ATOM 381 O TRP B 24 10.618 16.625 -4.392 1.00 0.00 O ATOM 382 CB TRP B 24 8.589 14.503 -6.021 1.00 0.00 C ATOM 383 CG TRP B 24 8.507 13.515 -7.151 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.509 12.611 -7.368 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.448 13.334 -8.219 1.00 0.00 C ATOM 386 NE1 TRP B 24 7.771 11.876 -8.498 1.00 0.00 N ATOM 387 CE2 TRP B 24 8.954 12.302 -9.040 1.00 0.00 C ATOM 388 CE3 TRP B 24 10.659 13.941 -8.563 1.00 0.00 C ATOM 389 CZ2 TRP B 24 9.628 11.866 -10.178 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.327 13.508 -9.693 1.00 0.00 C ATOM 391 CH2 TRP B 24 10.810 12.479 -10.489 1.00 0.00 C ATOM 0 H TRP B 24 9.356 12.696 -4.400 1.00 0.00 H new ATOM 0 HA TRP B 24 10.724 14.696 -6.011 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.796 14.286 -5.305 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.400 15.502 -6.413 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.638 12.491 -6.741 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.180 11.134 -8.873 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.066 14.736 -7.956 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.231 11.072 -10.793 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.263 13.971 -9.966 1.00 0.00 H new ATOM 0 HH2 TRP B 24 11.355 12.163 -11.366 1.00 0.00 H new HETATM 402 N NH2 B 25 9.205 15.402 -3.153 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.723 -13.467 4.447 1.00 0.00 N HETATM 407 CA PCA A 1 -1.441 -13.846 5.029 1.00 0.00 C HETATM 408 CB PCA A 1 -1.277 -15.301 4.607 1.00 0.00 C HETATM 409 CG PCA A 1 -2.525 -15.666 3.821 1.00 0.00 C HETATM 410 CD PCA A 1 -3.382 -14.415 3.789 1.00 0.00 C HETATM 411 OE PCA A 1 -4.479 -14.318 3.247 1.00 0.00 O HETATM 412 C PCA A 1 -0.307 -12.973 4.507 1.00 0.00 C HETATM 413 O PCA A 1 0.566 -12.548 5.262 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.471 -14.082 4.825 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.412 -13.717 6.111 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.383 -15.429 3.997 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.164 -15.947 5.478 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.269 -15.989 2.812 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.057 -16.491 4.295 1.00 0.00 H new ATOM 420 N ASP A 2 -0.337 -12.711 3.213 1.00 0.00 N ATOM 421 CA ASP A 2 0.680 -11.885 2.573 1.00 0.00 C ATOM 422 C ASP A 2 0.387 -10.405 2.810 1.00 0.00 C ATOM 423 O ASP A 2 -0.760 -10.028 3.037 1.00 0.00 O ATOM 424 CB ASP A 2 0.764 -12.213 1.075 1.00 0.00 C ATOM 425 CG ASP A 2 1.221 -11.043 0.226 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.403 -10.654 0.312 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.388 -10.497 -0.518 1.00 0.00 O ATOM 0 H ASP A 2 -1.057 -13.058 2.579 1.00 0.00 H new ATOM 0 HA ASP A 2 1.651 -12.105 3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.451 -13.047 0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.215 -12.544 0.728 1.00 0.00 H new ATOM 432 N LEU A 3 1.429 -9.578 2.768 1.00 0.00 N ATOM 433 CA LEU A 3 1.295 -8.140 2.992 1.00 0.00 C ATOM 434 C LEU A 3 0.324 -7.512 1.994 1.00 0.00 C ATOM 435 O LEU A 3 -0.631 -6.844 2.387 1.00 0.00 O ATOM 436 CB LEU A 3 2.668 -7.465 2.896 1.00 0.00 C ATOM 437 CG LEU A 3 2.656 -5.931 2.893 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.120 -5.384 4.208 1.00 0.00 C ATOM 439 CD2 LEU A 3 4.053 -5.395 2.628 1.00 0.00 C ATOM 0 H LEU A 3 2.384 -9.883 2.579 1.00 0.00 H new ATOM 0 HA LEU A 3 0.890 -7.988 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.278 -7.804 3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.158 -7.808 1.985 1.00 0.00 H new ATOM 0 HG LEU A 3 1.992 -5.599 2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.123 -4.294 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.101 -5.740 4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.751 -5.725 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.031 -4.305 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.731 -5.744 3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.401 -5.750 1.658 1.00 0.00 H new ATOM 451 N GLN A 4 0.560 -7.751 0.710 1.00 0.00 N ATOM 452 CA GLN A 4 -0.292 -7.202 -0.342 1.00 0.00 C ATOM 453 C GLN A 4 -1.694 -7.781 -0.218 1.00 0.00 C ATOM 454 O GLN A 4 -2.695 -7.087 -0.409 1.00 0.00 O ATOM 455 CB GLN A 4 0.287 -7.531 -1.720 1.00 0.00 C ATOM 456 CG GLN A 4 1.801 -7.408 -1.792 1.00 0.00 C ATOM 457 CD GLN A 4 2.408 -8.329 -2.829 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.612 -7.940 -3.978 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.690 -9.561 -2.434 1.00 0.00 N ATOM 0 H GLN A 4 1.334 -8.321 0.370 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.337 -6.119 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.001 -8.547 -1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.158 -6.866 -2.460 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.068 -6.377 -2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.228 -7.635 -0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.505 -9.843 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.092 -10.228 -3.092 1.00 0.00 H new ATOM 468 N THR A 5 -1.740 -9.061 0.107 1.00 0.00 N ATOM 469 CA THR A 5 -2.983 -9.783 0.288 1.00 0.00 C ATOM 470 C THR A 5 -3.804 -9.192 1.437 1.00 0.00 C ATOM 471 O THR A 5 -4.943 -8.759 1.240 1.00 0.00 O ATOM 472 CB THR A 5 -2.692 -11.275 0.553 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.981 -11.828 -0.563 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.978 -12.059 0.777 1.00 0.00 C ATOM 0 H THR A 5 -0.907 -9.632 0.254 1.00 0.00 H new ATOM 0 HA THR A 5 -3.568 -9.688 -0.627 1.00 0.00 H new ATOM 0 HB THR A 5 -2.087 -11.350 1.457 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.127 -11.360 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.738 -13.106 0.961 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.507 -11.651 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.610 -11.981 -0.108 1.00 0.00 H new ATOM 482 N LEU A 6 -3.209 -9.129 2.626 1.00 0.00 N ATOM 483 CA LEU A 6 -3.895 -8.597 3.798 1.00 0.00 C ATOM 484 C LEU A 6 -4.212 -7.121 3.631 1.00 0.00 C ATOM 485 O LEU A 6 -5.078 -6.596 4.319 1.00 0.00 O ATOM 486 CB LEU A 6 -3.079 -8.809 5.073 1.00 0.00 C ATOM 487 CG LEU A 6 -3.254 -10.172 5.750 1.00 0.00 C ATOM 488 CD1 LEU A 6 -2.660 -10.145 7.148 1.00 0.00 C ATOM 489 CD2 LEU A 6 -4.723 -10.566 5.809 1.00 0.00 C ATOM 0 H LEU A 6 -2.254 -9.440 2.802 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.831 -9.148 3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.024 -8.674 4.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.346 -8.031 5.788 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.725 -10.917 5.156 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.791 -11.120 7.618 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.597 -9.911 7.087 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.165 -9.384 7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.820 -11.537 6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.277 -9.819 6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.125 -10.624 4.798 1.00 0.00 H new ATOM 501 N CYS A 7 -3.519 -6.450 2.721 1.00 0.00 N ATOM 502 CA CYS A 7 -3.776 -5.037 2.468 1.00 0.00 C ATOM 503 C CYS A 7 -5.185 -4.856 1.913 1.00 0.00 C ATOM 504 O CYS A 7 -5.742 -3.763 1.943 1.00 0.00 O ATOM 505 CB CYS A 7 -2.744 -4.456 1.503 1.00 0.00 C ATOM 506 SG CYS A 7 -1.280 -3.759 2.330 1.00 0.00 S ATOM 0 H CYS A 7 -2.779 -6.857 2.149 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.693 -4.498 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.424 -5.237 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.217 -3.678 0.904 1.00 0.00 H new ATOM 511 N CYS A 8 -5.751 -5.945 1.415 1.00 0.00 N ATOM 512 CA CYS A 8 -7.097 -5.938 0.874 1.00 0.00 C ATOM 513 C CYS A 8 -8.044 -6.635 1.851 1.00 0.00 C ATOM 514 O CYS A 8 -9.145 -6.153 2.127 1.00 0.00 O ATOM 515 CB CYS A 8 -7.110 -6.644 -0.486 1.00 0.00 C ATOM 516 SG CYS A 8 -8.704 -6.581 -1.365 1.00 0.00 S ATOM 0 H CYS A 8 -5.290 -6.854 1.376 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.432 -4.910 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.344 -6.196 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.833 -7.688 -0.340 1.00 0.00 H new ATOM 521 N THR A 9 -7.587 -7.763 2.391 1.00 0.00 N ATOM 522 CA THR A 9 -8.368 -8.552 3.337 1.00 0.00 C ATOM 523 C THR A 9 -8.593 -7.815 4.659 1.00 0.00 C ATOM 524 O THR A 9 -9.709 -7.787 5.180 1.00 0.00 O ATOM 525 CB THR A 9 -7.658 -9.886 3.629 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.001 -10.352 2.445 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.640 -10.939 4.117 1.00 0.00 C ATOM 0 H THR A 9 -6.668 -8.154 2.185 1.00 0.00 H new ATOM 0 HA THR A 9 -9.339 -8.730 2.874 1.00 0.00 H new ATOM 0 HB THR A 9 -6.924 -9.715 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.548 -11.200 2.634 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.108 -11.869 4.314 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.119 -10.593 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.399 -11.110 3.354 1.00 0.00 H new ATOM 535 N ASP A 10 -7.535 -7.217 5.192 1.00 0.00 N ATOM 536 CA ASP A 10 -7.618 -6.504 6.464 1.00 0.00 C ATOM 537 C ASP A 10 -7.451 -4.995 6.276 1.00 0.00 C ATOM 538 O ASP A 10 -8.175 -4.199 6.874 1.00 0.00 O ATOM 539 CB ASP A 10 -6.551 -7.030 7.427 1.00 0.00 C ATOM 540 CG ASP A 10 -6.530 -6.264 8.734 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.574 -6.197 9.408 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.476 -5.690 9.072 1.00 0.00 O ATOM 0 H ASP A 10 -6.609 -7.211 4.765 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.609 -6.681 6.882 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.735 -8.085 7.629 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.572 -6.963 6.953 1.00 0.00 H new ATOM 547 N GLY A 11 -6.492 -4.607 5.447 1.00 0.00 N ATOM 548 CA GLY A 11 -6.242 -3.199 5.199 1.00 0.00 C ATOM 549 C GLY A 11 -4.998 -2.715 5.917 1.00 0.00 C ATOM 550 O GLY A 11 -4.904 -2.820 7.139 1.00 0.00 O ATOM 0 H GLY A 11 -5.879 -5.245 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.132 -3.032 4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.102 -2.614 5.526 1.00 0.00 H new ATOM 554 N CYS A 12 -4.050 -2.175 5.166 1.00 0.00 N ATOM 555 CA CYS A 12 -2.799 -1.693 5.744 1.00 0.00 C ATOM 556 C CYS A 12 -2.812 -0.174 5.910 1.00 0.00 C ATOM 557 O CYS A 12 -3.791 0.492 5.564 1.00 0.00 O ATOM 558 CB CYS A 12 -1.623 -2.122 4.865 1.00 0.00 C ATOM 559 SG CYS A 12 -1.953 -1.996 3.076 1.00 0.00 S ATOM 0 H CYS A 12 -4.121 -2.058 4.155 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.688 -2.134 6.735 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.757 -1.507 5.109 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.360 -3.152 5.104 1.00 0.00 H new ATOM 564 N SER A 13 -1.730 0.366 6.450 1.00 0.00 N ATOM 565 CA SER A 13 -1.611 1.796 6.662 1.00 0.00 C ATOM 566 C SER A 13 -0.524 2.385 5.763 1.00 0.00 C ATOM 567 O SER A 13 0.263 1.652 5.160 1.00 0.00 O ATOM 568 CB SER A 13 -1.296 2.082 8.135 1.00 0.00 C ATOM 569 OG SER A 13 0.026 1.689 8.468 1.00 0.00 O ATOM 0 H SER A 13 -0.917 -0.172 6.751 1.00 0.00 H new ATOM 0 HA SER A 13 -2.560 2.267 6.405 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.422 3.146 8.336 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.006 1.552 8.770 1.00 0.00 H new ATOM 0 HG SER A 13 0.531 2.469 8.780 1.00 0.00 H new ATOM 575 N MET A 14 -0.480 3.712 5.685 1.00 0.00 N ATOM 576 CA MET A 14 0.507 4.406 4.862 1.00 0.00 C ATOM 577 C MET A 14 1.917 4.069 5.316 1.00 0.00 C ATOM 578 O MET A 14 2.839 3.963 4.508 1.00 0.00 O ATOM 579 CB MET A 14 0.289 5.915 4.942 1.00 0.00 C ATOM 580 CG MET A 14 0.931 6.689 3.800 1.00 0.00 C ATOM 581 SD MET A 14 0.570 8.455 3.865 1.00 0.00 S ATOM 582 CE MET A 14 -1.173 8.469 3.451 1.00 0.00 C ATOM 0 H MET A 14 -1.119 4.331 6.184 1.00 0.00 H new ATOM 0 HA MET A 14 0.383 4.077 3.830 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.782 6.118 4.950 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.690 6.281 5.887 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.011 6.542 3.829 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.580 6.285 2.850 1.00 0.00 H new ATOM 0 HE1 MET A 14 -1.473 9.480 3.174 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.354 7.794 2.614 1.00 0.00 H new ATOM 0 HE3 MET A 14 -1.754 8.142 4.313 1.00 0.00 H new ATOM 592 N THR A 15 2.057 3.903 6.617 1.00 0.00 N ATOM 593 CA THR A 15 3.331 3.571 7.236 1.00 0.00 C ATOM 594 C THR A 15 3.911 2.282 6.655 1.00 0.00 C ATOM 595 O THR A 15 5.059 2.252 6.206 1.00 0.00 O ATOM 596 CB THR A 15 3.151 3.411 8.753 1.00 0.00 C ATOM 597 OG1 THR A 15 1.787 3.703 9.100 1.00 0.00 O ATOM 598 CG2 THR A 15 4.086 4.339 9.514 1.00 0.00 C ATOM 0 H THR A 15 1.287 3.995 7.280 1.00 0.00 H new ATOM 0 HA THR A 15 4.025 4.385 7.030 1.00 0.00 H new ATOM 0 HB THR A 15 3.394 2.385 9.028 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.628 4.667 9.020 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.938 4.206 10.586 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.119 4.104 9.258 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.871 5.373 9.244 1.00 0.00 H new ATOM 606 N ASP A 16 3.098 1.230 6.655 1.00 0.00 N ATOM 607 CA ASP A 16 3.505 -0.072 6.131 1.00 0.00 C ATOM 608 C ASP A 16 3.930 0.051 4.677 1.00 0.00 C ATOM 609 O ASP A 16 4.927 -0.533 4.261 1.00 0.00 O ATOM 610 CB ASP A 16 2.365 -1.093 6.249 1.00 0.00 C ATOM 611 CG ASP A 16 1.481 -0.859 7.458 1.00 0.00 C ATOM 612 OD1 ASP A 16 2.001 -0.463 8.517 1.00 0.00 O ATOM 613 OD2 ASP A 16 0.254 -1.044 7.342 1.00 0.00 O ATOM 0 H ASP A 16 2.144 1.254 7.016 1.00 0.00 H new ATOM 0 HA ASP A 16 4.350 -0.421 6.725 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.755 -1.053 5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.788 -2.096 6.304 1.00 0.00 H new ATOM 618 N LEU A 17 3.172 0.823 3.908 1.00 0.00 N ATOM 619 CA LEU A 17 3.482 1.033 2.498 1.00 0.00 C ATOM 620 C LEU A 17 4.815 1.766 2.346 1.00 0.00 C ATOM 621 O LEU A 17 5.618 1.443 1.473 1.00 0.00 O ATOM 622 CB LEU A 17 2.372 1.839 1.814 1.00 0.00 C ATOM 623 CG LEU A 17 1.225 1.017 1.220 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.310 0.487 2.312 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.434 1.851 0.229 1.00 0.00 C ATOM 0 H LEU A 17 2.340 1.313 4.235 1.00 0.00 H new ATOM 0 HA LEU A 17 3.555 0.056 2.021 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.956 2.538 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.818 2.434 1.018 1.00 0.00 H new ATOM 0 HG LEU A 17 1.657 0.164 0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.496 -0.093 1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.881 -0.149 2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.112 1.323 2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.378 1.252 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.020 2.723 0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.091 2.178 -0.577 1.00 0.00 H new ATOM 637 N SER A 18 5.048 2.739 3.221 1.00 0.00 N ATOM 638 CA SER A 18 6.278 3.527 3.195 1.00 0.00 C ATOM 639 C SER A 18 7.485 2.673 3.575 1.00 0.00 C ATOM 640 O SER A 18 8.622 3.025 3.267 1.00 0.00 O ATOM 641 CB SER A 18 6.158 4.722 4.143 1.00 0.00 C ATOM 642 OG SER A 18 4.981 5.467 3.877 1.00 0.00 O ATOM 0 H SER A 18 4.398 3.003 3.961 1.00 0.00 H new ATOM 0 HA SER A 18 6.427 3.891 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.145 4.372 5.175 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.032 5.365 4.035 1.00 0.00 H new ATOM 0 HG SER A 18 4.196 4.946 4.147 1.00 0.00 H new ATOM 648 N ALA A 19 7.236 1.549 4.243 1.00 0.00 N ATOM 649 CA ALA A 19 8.309 0.645 4.639 1.00 0.00 C ATOM 650 C ALA A 19 8.960 0.023 3.407 1.00 0.00 C ATOM 651 O ALA A 19 10.111 -0.408 3.447 1.00 0.00 O ATOM 652 CB ALA A 19 7.785 -0.435 5.573 1.00 0.00 C ATOM 0 H ALA A 19 6.303 1.244 4.520 1.00 0.00 H new ATOM 0 HA ALA A 19 9.064 1.219 5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.602 -1.099 5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.367 0.028 6.467 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.010 -1.010 5.066 1.00 0.00 H new ATOM 658 N LEU A 20 8.209 -0.016 2.311 1.00 0.00 N ATOM 659 CA LEU A 20 8.708 -0.562 1.055 1.00 0.00 C ATOM 660 C LEU A 20 9.340 0.550 0.229 1.00 0.00 C ATOM 661 O LEU A 20 9.999 0.304 -0.780 1.00 0.00 O ATOM 662 CB LEU A 20 7.576 -1.222 0.259 1.00 0.00 C ATOM 663 CG LEU A 20 7.111 -2.586 0.778 1.00 0.00 C ATOM 664 CD1 LEU A 20 6.166 -2.424 1.957 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.443 -3.377 -0.336 1.00 0.00 C ATOM 0 H LEU A 20 7.249 0.326 2.268 1.00 0.00 H new ATOM 0 HA LEU A 20 9.457 -1.321 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.721 -0.546 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.902 -1.338 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 20 7.987 -3.138 1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.850 -3.406 2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.677 -1.898 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.292 -1.851 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.118 -4.344 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.579 -2.825 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.152 -3.530 -1.149 1.00 0.00 H new ATOM 677 N CYS A 21 9.142 1.777 0.686 1.00 0.00 N ATOM 678 CA CYS A 21 9.670 2.951 0.012 1.00 0.00 C ATOM 679 C CYS A 21 11.066 3.285 0.528 1.00 0.00 C ATOM 680 O CYS A 21 11.291 4.346 1.109 1.00 0.00 O ATOM 681 CB CYS A 21 8.722 4.135 0.222 1.00 0.00 C ATOM 682 SG CYS A 21 7.187 4.039 -0.756 1.00 0.00 S ATOM 0 H CYS A 21 8.612 1.986 1.532 1.00 0.00 H new ATOM 0 HA CYS A 21 9.746 2.742 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.464 4.197 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.246 5.056 -0.033 1.00 0.00 H new HETATM 687 N NH2 A 22 12.006 2.377 0.312 1.00 0.00 N TER 690 NH2 A 22