USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 ASN : amide:sc= 0.401 K(o=0.82,f=-0.92) USER MOD Set 1.2: A 24 LYS NZ :NH3+ -131:sc= 0.418 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00528 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.334 USER MOD Single : A 18 SER OG : rot 180:sc= -2.28! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.5) USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.15 USER MOD Single : A 37 LYS NZ :NH3+ 163:sc=-0.00352 (180deg=-0.127) USER MOD Single : A 39 MET CE :methyl -147:sc= -5.37! (180deg=-7.37!) USER MOD Single : A 45 HIS : no HE2:sc= -0.936 K(o=-0.94,f=-0.24) USER MOD Single : A 46 ASN : amide:sc= -0.0965 X(o=-0.096,f=-0.089) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 0.214 11.875 0.739 1.00 0.00 N ATOM 21 CA LYS A 2 0.341 11.328 -0.652 1.00 0.00 C ATOM 22 C LYS A 2 1.137 10.015 -0.669 1.00 0.00 C ATOM 23 O LYS A 2 1.903 9.736 0.236 1.00 0.00 O ATOM 24 CB LYS A 2 1.083 12.332 -1.541 1.00 0.00 C ATOM 25 CG LYS A 2 0.226 13.578 -1.782 1.00 0.00 C ATOM 26 CD LYS A 2 -0.714 13.345 -2.968 1.00 0.00 C ATOM 27 CE LYS A 2 -1.411 14.656 -3.347 1.00 0.00 C ATOM 28 NZ LYS A 2 -2.890 14.462 -3.395 1.00 0.00 N ATOM 0 HA LYS A 2 -0.668 11.147 -1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.024 12.617 -1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.333 11.866 -2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.353 13.810 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.867 14.438 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.151 12.963 -3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.456 12.589 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.162 15.431 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.051 15.000 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.350 15.359 -3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.122 13.737 -4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.230 14.155 -2.462 1.00 0.00 H new ATOM 42 N LEU A 3 0.956 9.233 -1.712 1.00 0.00 N ATOM 43 CA LEU A 3 1.669 7.924 -1.887 1.00 0.00 C ATOM 44 C LEU A 3 3.177 8.162 -1.723 1.00 0.00 C ATOM 45 O LEU A 3 3.858 7.427 -1.030 1.00 0.00 O ATOM 46 CB LEU A 3 1.429 7.401 -3.311 1.00 0.00 C ATOM 47 CG LEU A 3 1.162 5.895 -3.313 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.052 5.412 -4.760 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.314 5.138 -2.646 1.00 0.00 C ATOM 0 H LEU A 3 0.319 9.459 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 3 1.303 7.207 -1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.581 7.923 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.298 7.619 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 3 0.240 5.707 -2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.862 4.339 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.232 5.932 -5.256 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.984 5.621 -5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.102 4.069 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.239 5.331 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.422 5.474 -1.615 1.00 0.00 H new ATOM 61 N ASP A 4 3.661 9.200 -2.371 1.00 0.00 N ATOM 62 CA ASP A 4 5.104 9.594 -2.329 1.00 0.00 C ATOM 63 C ASP A 4 5.535 9.862 -0.877 1.00 0.00 C ATOM 64 O ASP A 4 6.601 9.435 -0.472 1.00 0.00 O ATOM 65 CB ASP A 4 5.288 10.860 -3.174 1.00 0.00 C ATOM 66 CG ASP A 4 6.702 10.907 -3.757 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.588 11.398 -3.071 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.876 10.451 -4.876 1.00 0.00 O ATOM 0 H ASP A 4 3.087 9.813 -2.950 1.00 0.00 H new ATOM 0 HA ASP A 4 5.721 8.789 -2.728 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.554 10.878 -3.980 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.110 11.744 -2.561 1.00 0.00 H new ATOM 73 N GLU A 5 4.702 10.552 -0.125 1.00 0.00 N ATOM 74 CA GLU A 5 4.981 10.884 1.301 1.00 0.00 C ATOM 75 C GLU A 5 4.907 9.619 2.164 1.00 0.00 C ATOM 76 O GLU A 5 5.793 9.365 2.959 1.00 0.00 O ATOM 77 CB GLU A 5 4.003 11.990 1.716 1.00 0.00 C ATOM 78 CG GLU A 5 2.904 11.576 2.704 1.00 0.00 C ATOM 79 CD GLU A 5 3.447 11.290 4.114 1.00 0.00 C ATOM 80 OE1 GLU A 5 4.145 12.124 4.667 1.00 0.00 O ATOM 81 OE2 GLU A 5 3.153 10.226 4.629 1.00 0.00 O ATOM 0 H GLU A 5 3.808 10.908 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 5 5.993 11.263 1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.574 12.806 2.159 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.528 12.384 0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.156 12.367 2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.399 10.687 2.327 1.00 0.00 H new ATOM 88 N ILE A 6 3.853 8.853 1.987 1.00 0.00 N ATOM 89 CA ILE A 6 3.608 7.578 2.731 1.00 0.00 C ATOM 90 C ILE A 6 4.786 6.618 2.503 1.00 0.00 C ATOM 91 O ILE A 6 5.083 5.816 3.369 1.00 0.00 O ATOM 92 CB ILE A 6 2.249 7.013 2.270 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.162 7.951 2.832 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.033 5.566 2.739 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.120 7.220 3.240 1.00 0.00 C ATOM 0 H ILE A 6 3.115 9.077 1.319 1.00 0.00 H new ATOM 0 HA ILE A 6 3.552 7.737 3.808 1.00 0.00 H new ATOM 0 HB ILE A 6 2.209 6.976 1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.561 8.480 3.698 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.919 8.704 2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.063 5.212 2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.819 4.930 2.332 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.063 5.528 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.842 7.940 3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.542 6.713 2.372 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.110 6.486 4.012 1.00 0.00 H new ATOM 107 N ALA A 7 5.453 6.711 1.370 1.00 0.00 N ATOM 108 CA ALA A 7 6.625 5.833 1.068 1.00 0.00 C ATOM 109 C ALA A 7 7.798 6.298 1.942 1.00 0.00 C ATOM 110 O ALA A 7 8.524 5.471 2.460 1.00 0.00 O ATOM 111 CB ALA A 7 6.995 5.932 -0.414 1.00 0.00 C ATOM 0 H ALA A 7 5.225 7.375 0.630 1.00 0.00 H new ATOM 0 HA ALA A 7 6.383 4.792 1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.850 5.288 -0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.148 5.616 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.251 6.963 -0.657 1.00 0.00 H new ATOM 117 N ARG A 8 7.966 7.595 2.103 1.00 0.00 N ATOM 118 CA ARG A 8 9.068 8.169 2.939 1.00 0.00 C ATOM 119 C ARG A 8 8.730 7.932 4.416 1.00 0.00 C ATOM 120 O ARG A 8 9.571 7.474 5.167 1.00 0.00 O ATOM 121 CB ARG A 8 9.198 9.679 2.703 1.00 0.00 C ATOM 122 CG ARG A 8 9.496 9.973 1.232 1.00 0.00 C ATOM 123 CD ARG A 8 8.806 11.280 0.834 1.00 0.00 C ATOM 124 NE ARG A 8 9.286 11.715 -0.508 1.00 0.00 N ATOM 125 CZ ARG A 8 10.342 12.480 -0.614 1.00 0.00 C ATOM 126 NH1 ARG A 8 10.226 13.772 -0.439 1.00 0.00 N ATOM 127 NH2 ARG A 8 11.503 11.947 -0.898 1.00 0.00 N ATOM 0 H ARG A 8 7.363 8.297 1.674 1.00 0.00 H new ATOM 0 HA ARG A 8 10.008 7.687 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.276 10.179 2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.995 10.083 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.572 10.052 1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.142 9.154 0.605 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.725 11.141 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.016 12.053 1.574 1.00 0.00 H new ATOM 0 HE ARG A 8 8.789 11.415 -1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.316 14.177 -0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.046 14.373 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.582 10.939 -1.036 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.329 12.539 -0.982 1.00 0.00 H new ATOM 141 N LEU A 9 7.514 8.235 4.822 1.00 0.00 N ATOM 142 CA LEU A 9 7.066 8.042 6.232 1.00 0.00 C ATOM 143 C LEU A 9 7.113 6.552 6.607 1.00 0.00 C ATOM 144 O LEU A 9 7.395 6.224 7.746 1.00 0.00 O ATOM 145 CB LEU A 9 5.634 8.572 6.373 1.00 0.00 C ATOM 146 CG LEU A 9 5.564 9.602 7.500 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.158 10.198 7.558 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.882 8.920 8.833 1.00 0.00 C ATOM 0 H LEU A 9 6.796 8.620 4.208 1.00 0.00 H new ATOM 0 HA LEU A 9 7.730 8.587 6.903 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.312 9.025 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.952 7.748 6.580 1.00 0.00 H new ATOM 0 HG LEU A 9 6.288 10.395 7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.107 10.933 8.362 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.929 10.682 6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.434 9.405 7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.832 9.653 9.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.157 8.128 9.019 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.884 8.492 8.793 1.00 0.00 H new ATOM 160 N ALA A 10 6.843 5.669 5.668 1.00 0.00 N ATOM 161 CA ALA A 10 6.862 4.195 5.923 1.00 0.00 C ATOM 162 C ALA A 10 8.296 3.655 5.811 1.00 0.00 C ATOM 163 O ALA A 10 8.752 2.943 6.689 1.00 0.00 O ATOM 164 CB ALA A 10 5.976 3.501 4.889 1.00 0.00 C ATOM 0 H ALA A 10 6.604 5.922 4.709 1.00 0.00 H new ATOM 0 HA ALA A 10 6.489 3.999 6.928 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.983 2.426 5.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.956 3.876 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.356 3.706 3.888 1.00 0.00 H new ATOM 170 N GLY A 11 8.986 3.999 4.743 1.00 0.00 N ATOM 171 CA GLY A 11 10.393 3.549 4.511 1.00 0.00 C ATOM 172 C GLY A 11 10.585 2.742 3.218 1.00 0.00 C ATOM 173 O GLY A 11 11.319 1.767 3.224 1.00 0.00 O ATOM 0 H GLY A 11 8.614 4.593 4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.043 4.423 4.482 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.714 2.942 5.357 1.00 0.00 H new ATOM 177 N VAL A 12 9.954 3.137 2.138 1.00 0.00 N ATOM 178 CA VAL A 12 10.092 2.415 0.824 1.00 0.00 C ATOM 179 C VAL A 12 10.109 3.411 -0.353 1.00 0.00 C ATOM 180 O VAL A 12 10.566 4.529 -0.191 1.00 0.00 O ATOM 181 CB VAL A 12 9.000 1.339 0.642 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.956 0.395 1.836 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.598 1.930 0.455 1.00 0.00 C ATOM 0 H VAL A 12 9.335 3.947 2.108 1.00 0.00 H new ATOM 0 HA VAL A 12 11.050 1.894 0.834 1.00 0.00 H new ATOM 0 HB VAL A 12 9.275 0.801 -0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.178 -0.352 1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.920 -0.102 1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.738 0.963 2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.876 1.123 0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.334 2.523 1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.586 2.565 -0.431 1.00 0.00 H new ATOM 193 N SER A 13 9.624 3.027 -1.517 1.00 0.00 N ATOM 194 CA SER A 13 9.596 3.927 -2.710 1.00 0.00 C ATOM 195 C SER A 13 8.143 4.185 -3.135 1.00 0.00 C ATOM 196 O SER A 13 7.211 3.561 -2.646 1.00 0.00 O ATOM 197 CB SER A 13 10.358 3.275 -3.870 1.00 0.00 C ATOM 198 OG SER A 13 11.737 3.604 -3.770 1.00 0.00 O ATOM 0 H SER A 13 9.237 2.099 -1.688 1.00 0.00 H new ATOM 0 HA SER A 13 10.070 4.874 -2.451 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.228 2.193 -3.843 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.958 3.621 -4.823 1.00 0.00 H new ATOM 0 HG SER A 13 12.227 3.187 -4.509 1.00 0.00 H new ATOM 204 N ARG A 14 7.980 5.114 -4.053 1.00 0.00 N ATOM 205 CA ARG A 14 6.650 5.522 -4.608 1.00 0.00 C ATOM 206 C ARG A 14 5.744 4.315 -4.907 1.00 0.00 C ATOM 207 O ARG A 14 4.564 4.382 -4.610 1.00 0.00 O ATOM 208 CB ARG A 14 6.870 6.326 -5.895 1.00 0.00 C ATOM 209 CG ARG A 14 5.882 7.491 -5.964 1.00 0.00 C ATOM 210 CD ARG A 14 6.187 8.339 -7.201 1.00 0.00 C ATOM 211 NE ARG A 14 4.962 9.087 -7.602 1.00 0.00 N ATOM 212 CZ ARG A 14 4.884 10.378 -7.416 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.587 11.189 -8.168 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.101 10.842 -6.474 1.00 0.00 N ATOM 0 H ARG A 14 8.761 5.631 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 14 6.147 6.127 -3.854 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.892 6.704 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.742 5.679 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.860 7.114 -6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.957 8.100 -5.063 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.998 9.035 -6.987 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.521 7.701 -8.019 1.00 0.00 H new ATOM 0 HE ARG A 14 4.179 8.588 -8.024 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.193 10.812 -8.897 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.528 12.197 -8.025 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.561 10.198 -5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.031 11.848 -6.318 1.00 0.00 H new ATOM 228 N THR A 15 6.267 3.247 -5.477 1.00 0.00 N ATOM 229 CA THR A 15 5.440 2.042 -5.793 1.00 0.00 C ATOM 230 C THR A 15 5.479 1.016 -4.658 1.00 0.00 C ATOM 231 O THR A 15 4.453 0.442 -4.354 1.00 0.00 O ATOM 232 CB THR A 15 5.873 1.293 -7.057 1.00 0.00 C ATOM 233 OG1 THR A 15 7.031 1.852 -7.666 1.00 0.00 O ATOM 234 CG2 THR A 15 4.714 1.265 -8.053 1.00 0.00 C ATOM 0 H THR A 15 7.249 3.164 -5.739 1.00 0.00 H new ATOM 0 HA THR A 15 4.441 2.452 -5.941 1.00 0.00 H new ATOM 0 HB THR A 15 6.140 0.279 -6.758 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.262 1.334 -8.465 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.021 0.732 -8.953 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.860 0.757 -7.604 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.433 2.286 -8.313 1.00 0.00 H new ATOM 242 N THR A 16 6.619 0.779 -4.046 1.00 0.00 N ATOM 243 CA THR A 16 6.705 -0.220 -2.933 1.00 0.00 C ATOM 244 C THR A 16 5.692 0.122 -1.845 1.00 0.00 C ATOM 245 O THR A 16 5.116 -0.767 -1.246 1.00 0.00 O ATOM 246 CB THR A 16 8.092 -0.364 -2.297 1.00 0.00 C ATOM 247 OG1 THR A 16 9.073 0.471 -2.909 1.00 0.00 O ATOM 248 CG2 THR A 16 8.518 -1.834 -2.365 1.00 0.00 C ATOM 0 H THR A 16 7.500 1.240 -4.274 1.00 0.00 H new ATOM 0 HA THR A 16 6.484 -1.181 -3.397 1.00 0.00 H new ATOM 0 HB THR A 16 8.021 -0.037 -1.260 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.937 0.341 -2.464 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.504 -1.948 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.798 -2.447 -1.822 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.555 -2.154 -3.406 1.00 0.00 H new ATOM 256 N ALA A 17 5.475 1.391 -1.615 1.00 0.00 N ATOM 257 CA ALA A 17 4.490 1.830 -0.587 1.00 0.00 C ATOM 258 C ALA A 17 3.118 1.573 -1.215 1.00 0.00 C ATOM 259 O ALA A 17 2.238 1.067 -0.547 1.00 0.00 O ATOM 260 CB ALA A 17 4.720 3.301 -0.236 1.00 0.00 C ATOM 0 H ALA A 17 5.947 2.151 -2.104 1.00 0.00 H new ATOM 0 HA ALA A 17 4.582 1.290 0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.995 3.613 0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.729 3.428 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.600 3.912 -1.131 1.00 0.00 H new ATOM 266 N SER A 18 2.976 1.896 -2.486 1.00 0.00 N ATOM 267 CA SER A 18 1.723 1.695 -3.285 1.00 0.00 C ATOM 268 C SER A 18 1.243 0.239 -3.133 1.00 0.00 C ATOM 269 O SER A 18 0.051 -0.019 -3.097 1.00 0.00 O ATOM 270 CB SER A 18 2.071 1.943 -4.759 1.00 0.00 C ATOM 271 OG SER A 18 0.937 2.423 -5.464 1.00 0.00 O ATOM 0 H SER A 18 3.730 2.317 -3.029 1.00 0.00 H new ATOM 0 HA SER A 18 0.941 2.372 -2.942 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.884 2.666 -4.830 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.426 1.019 -5.215 1.00 0.00 H new ATOM 0 HG SER A 18 1.176 2.578 -6.402 1.00 0.00 H new ATOM 277 N TYR A 19 2.187 -0.677 -3.038 1.00 0.00 N ATOM 278 CA TYR A 19 1.914 -2.135 -2.873 1.00 0.00 C ATOM 279 C TYR A 19 1.107 -2.300 -1.589 1.00 0.00 C ATOM 280 O TYR A 19 0.077 -2.944 -1.555 1.00 0.00 O ATOM 281 CB TYR A 19 3.236 -2.868 -2.643 1.00 0.00 C ATOM 282 CG TYR A 19 4.182 -2.818 -3.827 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.809 -2.247 -5.054 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.461 -3.363 -3.679 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.707 -2.221 -6.124 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.359 -3.337 -4.750 1.00 0.00 C ATOM 287 CZ TYR A 19 5.986 -2.769 -5.972 1.00 0.00 C ATOM 288 OH TYR A 19 6.881 -2.750 -7.022 1.00 0.00 O ATOM 0 H TYR A 19 3.181 -0.452 -3.071 1.00 0.00 H new ATOM 0 HA TYR A 19 1.398 -2.523 -3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.733 -2.435 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.025 -3.910 -2.403 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.822 -1.825 -5.172 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.755 -3.804 -2.738 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.415 -1.779 -7.065 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.347 -3.758 -4.633 1.00 0.00 H new ATOM 0 HH TYR A 19 7.721 -3.171 -6.743 1.00 0.00 H new ATOM 298 N VAL A 20 1.627 -1.696 -0.549 1.00 0.00 N ATOM 299 CA VAL A 20 1.003 -1.737 0.794 1.00 0.00 C ATOM 300 C VAL A 20 -0.310 -0.938 0.846 1.00 0.00 C ATOM 301 O VAL A 20 -1.277 -1.436 1.392 1.00 0.00 O ATOM 302 CB VAL A 20 2.020 -1.223 1.815 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.349 -0.842 3.136 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.059 -2.320 2.071 1.00 0.00 C ATOM 0 H VAL A 20 2.492 -1.158 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 20 0.733 -2.765 1.033 1.00 0.00 H new ATOM 0 HB VAL A 20 2.494 -0.329 1.410 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.103 -0.482 3.836 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.614 -0.057 2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.851 -1.716 3.557 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.790 -1.966 2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.562 -3.209 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.565 -2.567 1.138 1.00 0.00 H new ATOM 314 N ILE A 21 -0.343 0.261 0.297 1.00 0.00 N ATOM 315 CA ILE A 21 -1.567 1.124 0.295 1.00 0.00 C ATOM 316 C ILE A 21 -2.752 0.352 -0.302 1.00 0.00 C ATOM 317 O ILE A 21 -3.854 0.395 0.216 1.00 0.00 O ATOM 318 CB ILE A 21 -1.342 2.397 -0.530 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.001 3.035 -0.142 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.497 3.371 -0.277 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.010 4.563 -0.249 1.00 0.00 C ATOM 0 H ILE A 21 0.461 0.687 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.781 1.402 1.327 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.312 2.151 -1.591 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.244 2.750 0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.782 2.630 -0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.342 4.278 -0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.437 2.905 -0.572 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.534 3.624 0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.990 4.941 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.203 4.857 -1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.750 4.980 0.412 1.00 0.00 H new ATOM 333 N ASN A 22 -2.496 -0.340 -1.388 1.00 0.00 N ATOM 334 CA ASN A 22 -3.534 -1.150 -2.095 1.00 0.00 C ATOM 335 C ASN A 22 -3.762 -2.515 -1.420 1.00 0.00 C ATOM 336 O ASN A 22 -4.668 -3.222 -1.825 1.00 0.00 O ATOM 337 CB ASN A 22 -3.041 -1.379 -3.528 1.00 0.00 C ATOM 338 CG ASN A 22 -3.523 -0.247 -4.439 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.587 -0.330 -5.021 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.774 0.812 -4.586 1.00 0.00 N ATOM 0 H ASN A 22 -1.576 -0.376 -1.826 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.481 -0.611 -2.069 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.952 -1.429 -3.542 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.409 -2.336 -3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.081 1.574 -5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.882 0.878 -4.096 1.00 0.00 H new ATOM 347 N GLY A 23 -2.973 -2.895 -0.434 1.00 0.00 N ATOM 348 CA GLY A 23 -3.130 -4.214 0.257 1.00 0.00 C ATOM 349 C GLY A 23 -2.618 -5.325 -0.672 1.00 0.00 C ATOM 350 O GLY A 23 -3.097 -6.441 -0.607 1.00 0.00 O ATOM 0 H GLY A 23 -2.207 -2.326 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.572 -4.218 1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.176 -4.386 0.509 1.00 0.00 H new ATOM 354 N LYS A 24 -1.662 -5.017 -1.524 1.00 0.00 N ATOM 355 CA LYS A 24 -1.063 -5.979 -2.494 1.00 0.00 C ATOM 356 C LYS A 24 0.394 -6.336 -2.151 1.00 0.00 C ATOM 357 O LYS A 24 1.051 -6.959 -2.963 1.00 0.00 O ATOM 358 CB LYS A 24 -1.057 -5.272 -3.842 1.00 0.00 C ATOM 359 CG LYS A 24 -2.359 -5.479 -4.621 1.00 0.00 C ATOM 360 CD LYS A 24 -2.393 -4.528 -5.824 1.00 0.00 C ATOM 361 CE LYS A 24 -3.797 -3.935 -6.002 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.745 -2.642 -6.753 1.00 0.00 N ATOM 0 H LYS A 24 -1.257 -4.083 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.641 -6.903 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.896 -4.205 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.220 -5.638 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.432 -6.513 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.216 -5.294 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.669 -3.726 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.101 -5.064 -6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.429 -4.644 -6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.253 -3.774 -5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.298 -1.923 -6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.757 -2.327 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.144 -2.777 -7.704 1.00 0.00 H new ATOM 376 N ALA A 25 0.896 -5.956 -0.996 1.00 0.00 N ATOM 377 CA ALA A 25 2.307 -6.247 -0.570 1.00 0.00 C ATOM 378 C ALA A 25 2.781 -7.648 -0.990 1.00 0.00 C ATOM 379 O ALA A 25 3.732 -7.748 -1.749 1.00 0.00 O ATOM 380 CB ALA A 25 2.438 -6.081 0.947 1.00 0.00 C ATOM 0 H ALA A 25 0.361 -5.434 -0.303 1.00 0.00 H new ATOM 0 HA ALA A 25 2.949 -5.530 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.464 -6.294 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.182 -5.058 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.761 -6.773 1.449 1.00 0.00 H new ATOM 386 N LYS A 26 2.127 -8.687 -0.513 1.00 0.00 N ATOM 387 CA LYS A 26 2.471 -10.102 -0.842 1.00 0.00 C ATOM 388 C LYS A 26 2.517 -10.321 -2.364 1.00 0.00 C ATOM 389 O LYS A 26 3.408 -10.986 -2.859 1.00 0.00 O ATOM 390 CB LYS A 26 1.452 -11.076 -0.229 1.00 0.00 C ATOM 391 CG LYS A 26 0.003 -10.564 -0.245 1.00 0.00 C ATOM 392 CD LYS A 26 -0.494 -10.332 1.184 1.00 0.00 C ATOM 393 CE LYS A 26 -1.976 -9.942 1.162 1.00 0.00 C ATOM 394 NZ LYS A 26 -2.535 -9.949 2.545 1.00 0.00 N ATOM 0 H LYS A 26 1.332 -8.599 0.120 1.00 0.00 H new ATOM 0 HA LYS A 26 3.456 -10.298 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.498 -12.021 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.740 -11.285 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.056 -9.635 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.640 -11.286 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.355 -11.235 1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.092 -9.545 1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.092 -8.952 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.533 -10.638 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.540 -9.683 2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.441 -10.901 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.014 -9.268 3.133 1.00 0.00 H new ATOM 408 N GLN A 27 1.567 -9.761 -3.081 1.00 0.00 N ATOM 409 CA GLN A 27 1.473 -9.875 -4.576 1.00 0.00 C ATOM 410 C GLN A 27 2.768 -9.416 -5.255 1.00 0.00 C ATOM 411 O GLN A 27 3.198 -10.003 -6.231 1.00 0.00 O ATOM 412 CB GLN A 27 0.407 -8.921 -5.130 1.00 0.00 C ATOM 413 CG GLN A 27 -0.935 -9.103 -4.420 1.00 0.00 C ATOM 414 CD GLN A 27 -2.089 -9.217 -5.425 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.946 -9.768 -6.497 1.00 0.00 O ATOM 416 NE2 GLN A 27 -3.259 -8.718 -5.129 1.00 0.00 N ATOM 0 H GLN A 27 0.819 -9.204 -2.669 1.00 0.00 H new ATOM 0 HA GLN A 27 1.250 -10.923 -4.777 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.744 -7.891 -5.014 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.281 -9.096 -6.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.901 -9.998 -3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.113 -8.259 -3.753 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.402 -8.251 -4.234 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.029 -8.796 -5.793 1.00 0.00 H new ATOM 425 N TYR A 28 3.351 -8.364 -4.735 1.00 0.00 N ATOM 426 CA TYR A 28 4.600 -7.774 -5.278 1.00 0.00 C ATOM 427 C TYR A 28 5.828 -8.493 -4.697 1.00 0.00 C ATOM 428 O TYR A 28 6.179 -9.551 -5.191 1.00 0.00 O ATOM 429 CB TYR A 28 4.498 -6.288 -4.915 1.00 0.00 C ATOM 430 CG TYR A 28 3.342 -5.630 -5.638 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.290 -5.634 -7.036 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.322 -5.006 -4.911 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.230 -5.017 -7.704 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.261 -4.390 -5.579 1.00 0.00 C ATOM 435 CZ TYR A 28 1.214 -4.393 -6.973 1.00 0.00 C ATOM 436 OH TYR A 28 0.159 -3.778 -7.613 1.00 0.00 O ATOM 0 H TYR A 28 2.988 -7.873 -3.918 1.00 0.00 H new ATOM 0 HA TYR A 28 4.720 -7.888 -6.355 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.366 -6.181 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.428 -5.782 -5.174 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.073 -6.117 -7.601 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.355 -5.001 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.195 -5.022 -8.783 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.475 -3.910 -5.015 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.016 -4.231 -8.464 1.00 0.00 H new ATOM 446 N ARG A 29 6.462 -7.947 -3.681 1.00 0.00 N ATOM 447 CA ARG A 29 7.665 -8.561 -3.034 1.00 0.00 C ATOM 448 C ARG A 29 7.906 -7.959 -1.639 1.00 0.00 C ATOM 449 O ARG A 29 9.031 -7.765 -1.205 1.00 0.00 O ATOM 450 CB ARG A 29 8.897 -8.399 -3.937 1.00 0.00 C ATOM 451 CG ARG A 29 9.103 -9.643 -4.804 1.00 0.00 C ATOM 452 CD ARG A 29 10.532 -9.665 -5.357 1.00 0.00 C ATOM 453 NE ARG A 29 10.725 -8.559 -6.342 1.00 0.00 N ATOM 454 CZ ARG A 29 11.811 -8.512 -7.068 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.865 -9.176 -8.196 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.834 -7.804 -6.661 1.00 0.00 N ATOM 0 H ARG A 29 6.179 -7.063 -3.259 1.00 0.00 H new ATOM 0 HA ARG A 29 7.482 -9.627 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.774 -7.523 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.782 -8.226 -3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.918 -10.541 -4.215 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.386 -9.647 -5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.247 -9.562 -4.540 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.729 -10.625 -5.835 1.00 0.00 H new ATOM 0 HE ARG A 29 10.009 -7.840 -6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.063 -9.726 -8.503 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.710 -9.143 -8.767 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.782 -7.292 -5.780 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.683 -7.765 -7.224 1.00 0.00 H new ATOM 470 N VAL A 30 6.839 -7.675 -0.939 1.00 0.00 N ATOM 471 CA VAL A 30 6.913 -7.093 0.435 1.00 0.00 C ATOM 472 C VAL A 30 5.945 -7.880 1.343 1.00 0.00 C ATOM 473 O VAL A 30 5.257 -7.320 2.173 1.00 0.00 O ATOM 474 CB VAL A 30 6.612 -5.578 0.365 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.182 -4.908 -0.883 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.124 -5.263 0.329 1.00 0.00 C ATOM 0 H VAL A 30 5.888 -7.828 -1.275 1.00 0.00 H new ATOM 0 HA VAL A 30 7.910 -7.185 0.866 1.00 0.00 H new ATOM 0 HB VAL A 30 7.080 -5.197 1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.936 -3.846 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.265 -5.029 -0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.753 -5.370 -1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.982 -4.183 0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.675 -5.728 -0.548 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.648 -5.651 1.229 1.00 0.00 H new ATOM 486 N SER A 31 5.904 -9.186 1.159 1.00 0.00 N ATOM 487 CA SER A 31 5.040 -10.160 1.907 1.00 0.00 C ATOM 488 C SER A 31 4.817 -9.832 3.394 1.00 0.00 C ATOM 489 O SER A 31 3.733 -10.053 3.908 1.00 0.00 O ATOM 490 CB SER A 31 5.637 -11.562 1.732 1.00 0.00 C ATOM 491 OG SER A 31 4.756 -12.539 2.278 1.00 0.00 O ATOM 0 H SER A 31 6.487 -9.646 0.460 1.00 0.00 H new ATOM 0 HA SER A 31 4.041 -10.096 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.807 -11.764 0.675 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.607 -11.618 2.227 1.00 0.00 H new ATOM 0 HG SER A 31 5.144 -13.431 2.161 1.00 0.00 H new ATOM 497 N ASP A 32 5.826 -9.314 4.051 1.00 0.00 N ATOM 498 CA ASP A 32 5.740 -8.944 5.502 1.00 0.00 C ATOM 499 C ASP A 32 6.711 -7.819 5.872 1.00 0.00 C ATOM 500 O ASP A 32 6.318 -6.888 6.547 1.00 0.00 O ATOM 501 CB ASP A 32 6.008 -10.158 6.394 1.00 0.00 C ATOM 502 CG ASP A 32 4.878 -10.289 7.423 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.882 -9.527 8.378 1.00 0.00 O ATOM 504 OD2 ASP A 32 4.028 -11.146 7.239 1.00 0.00 O ATOM 0 H ASP A 32 6.735 -9.126 3.629 1.00 0.00 H new ATOM 0 HA ASP A 32 4.724 -8.586 5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.071 -11.062 5.788 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.966 -10.047 6.901 1.00 0.00 H new ATOM 509 N LYS A 33 7.945 -7.923 5.430 1.00 0.00 N ATOM 510 CA LYS A 33 9.046 -6.931 5.678 1.00 0.00 C ATOM 511 C LYS A 33 8.544 -5.478 5.626 1.00 0.00 C ATOM 512 O LYS A 33 8.855 -4.684 6.496 1.00 0.00 O ATOM 513 CB LYS A 33 10.093 -7.108 4.582 1.00 0.00 C ATOM 514 CG LYS A 33 10.898 -8.398 4.772 1.00 0.00 C ATOM 515 CD LYS A 33 10.401 -9.459 3.782 1.00 0.00 C ATOM 516 CE LYS A 33 11.585 -10.132 3.073 1.00 0.00 C ATOM 517 NZ LYS A 33 11.542 -11.609 3.291 1.00 0.00 N ATOM 0 H LYS A 33 8.252 -8.716 4.866 1.00 0.00 H new ATOM 0 HA LYS A 33 9.451 -7.114 6.673 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.602 -7.125 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.769 -6.253 4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.959 -8.205 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.790 -8.760 5.795 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.812 -10.209 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.743 -8.997 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.552 -9.913 2.006 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.524 -9.728 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.347 -12.055 2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.595 -11.811 4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.654 -11.991 2.908 1.00 0.00 H new ATOM 531 N THR A 34 7.781 -5.163 4.607 1.00 0.00 N ATOM 532 CA THR A 34 7.213 -3.794 4.423 1.00 0.00 C ATOM 533 C THR A 34 5.747 -3.757 4.878 1.00 0.00 C ATOM 534 O THR A 34 5.230 -2.677 5.061 1.00 0.00 O ATOM 535 CB THR A 34 7.372 -3.359 2.957 1.00 0.00 C ATOM 536 OG1 THR A 34 8.205 -2.218 2.901 1.00 0.00 O ATOM 537 CG2 THR A 34 6.050 -3.013 2.265 1.00 0.00 C ATOM 0 H THR A 34 7.522 -5.822 3.873 1.00 0.00 H new ATOM 0 HA THR A 34 7.761 -3.085 5.044 1.00 0.00 H new ATOM 0 HB THR A 34 7.801 -4.212 2.431 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.809 -2.291 2.132 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.246 -2.716 1.235 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.396 -3.885 2.273 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.566 -2.192 2.794 1.00 0.00 H new ATOM 545 N VAL A 35 5.079 -4.876 5.062 1.00 0.00 N ATOM 546 CA VAL A 35 3.654 -4.877 5.506 1.00 0.00 C ATOM 547 C VAL A 35 3.597 -4.137 6.845 1.00 0.00 C ATOM 548 O VAL A 35 3.124 -3.022 6.880 1.00 0.00 O ATOM 549 CB VAL A 35 3.160 -6.327 5.614 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.708 -6.396 6.075 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.227 -6.970 4.236 1.00 0.00 C ATOM 0 H VAL A 35 5.475 -5.805 4.918 1.00 0.00 H new ATOM 0 HA VAL A 35 3.000 -4.372 4.795 1.00 0.00 H new ATOM 0 HB VAL A 35 3.792 -6.840 6.339 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.396 -7.438 6.139 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.615 -5.928 7.055 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.074 -5.871 5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.879 -8.001 4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.594 -6.414 3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.256 -6.956 3.878 1.00 0.00 H new ATOM 561 N GLU A 36 4.074 -4.714 7.922 1.00 0.00 N ATOM 562 CA GLU A 36 4.034 -3.997 9.241 1.00 0.00 C ATOM 563 C GLU A 36 4.898 -2.711 9.257 1.00 0.00 C ATOM 564 O GLU A 36 4.826 -1.949 10.206 1.00 0.00 O ATOM 565 CB GLU A 36 4.366 -4.983 10.379 1.00 0.00 C ATOM 566 CG GLU A 36 5.854 -5.003 10.765 1.00 0.00 C ATOM 567 CD GLU A 36 6.698 -5.742 9.717 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.865 -6.943 9.850 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.169 -5.090 8.799 1.00 0.00 O ATOM 0 H GLU A 36 4.488 -5.646 7.948 1.00 0.00 H new ATOM 0 HA GLU A 36 3.020 -3.633 9.406 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.775 -4.722 11.257 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.064 -5.986 10.078 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.217 -3.981 10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.973 -5.486 11.735 1.00 0.00 H new ATOM 576 N LYS A 37 5.691 -2.474 8.231 1.00 0.00 N ATOM 577 CA LYS A 37 6.575 -1.271 8.109 1.00 0.00 C ATOM 578 C LYS A 37 5.825 -0.122 7.408 1.00 0.00 C ATOM 579 O LYS A 37 5.679 0.965 7.938 1.00 0.00 O ATOM 580 CB LYS A 37 7.766 -1.686 7.236 1.00 0.00 C ATOM 581 CG LYS A 37 8.877 -0.638 7.286 1.00 0.00 C ATOM 582 CD LYS A 37 9.976 -1.009 6.285 1.00 0.00 C ATOM 583 CE LYS A 37 11.273 -0.270 6.639 1.00 0.00 C ATOM 584 NZ LYS A 37 11.925 -0.909 7.821 1.00 0.00 N ATOM 0 H LYS A 37 5.760 -3.105 7.433 1.00 0.00 H new ATOM 0 HA LYS A 37 6.889 -0.928 9.095 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.153 -2.647 7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.436 -1.822 6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.473 0.347 7.050 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.292 -0.580 8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.145 -2.086 6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.663 -0.749 5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.953 -0.285 5.787 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.057 0.776 6.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.917 -0.602 7.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.425 -0.627 8.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.888 -1.944 7.721 1.00 0.00 H new ATOM 598 N VAL A 38 5.372 -0.400 6.210 1.00 0.00 N ATOM 599 CA VAL A 38 4.627 0.556 5.341 1.00 0.00 C ATOM 600 C VAL A 38 3.131 0.578 5.674 1.00 0.00 C ATOM 601 O VAL A 38 2.539 1.643 5.603 1.00 0.00 O ATOM 602 CB VAL A 38 4.889 0.139 3.882 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.998 0.858 2.870 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.340 0.424 3.504 1.00 0.00 C ATOM 0 H VAL A 38 5.501 -1.314 5.776 1.00 0.00 H new ATOM 0 HA VAL A 38 4.975 1.575 5.509 1.00 0.00 H new ATOM 0 HB VAL A 38 4.662 -0.926 3.839 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.239 0.514 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.952 0.641 3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.167 1.933 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.512 0.125 2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.541 1.490 3.612 1.00 0.00 H new ATOM 0 HG23 VAL A 38 7.004 -0.139 4.160 1.00 0.00 H new ATOM 614 N MET A 39 2.529 -0.544 6.025 1.00 0.00 N ATOM 615 CA MET A 39 1.065 -0.553 6.355 1.00 0.00 C ATOM 616 C MET A 39 0.819 0.341 7.575 1.00 0.00 C ATOM 617 O MET A 39 -0.159 1.067 7.605 1.00 0.00 O ATOM 618 CB MET A 39 0.524 -1.956 6.665 1.00 0.00 C ATOM 619 CG MET A 39 0.772 -2.962 5.530 1.00 0.00 C ATOM 620 SD MET A 39 -0.751 -3.240 4.590 1.00 0.00 S ATOM 621 CE MET A 39 0.000 -4.027 3.141 1.00 0.00 C ATOM 0 H MET A 39 2.991 -1.450 6.096 1.00 0.00 H new ATOM 0 HA MET A 39 0.541 -0.185 5.473 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.991 -2.325 7.578 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.547 -1.892 6.858 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.553 -2.588 4.868 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.129 -3.905 5.943 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.570 -3.767 2.249 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.027 -3.679 3.029 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.004 -5.109 3.272 1.00 0.00 H new ATOM 631 N ALA A 40 1.708 0.278 8.544 1.00 0.00 N ATOM 632 CA ALA A 40 1.618 1.092 9.799 1.00 0.00 C ATOM 633 C ALA A 40 1.360 2.576 9.501 1.00 0.00 C ATOM 634 O ALA A 40 0.700 3.219 10.288 1.00 0.00 O ATOM 635 CB ALA A 40 2.929 0.972 10.581 1.00 0.00 C ATOM 0 H ALA A 40 2.525 -0.332 8.511 1.00 0.00 H new ATOM 0 HA ALA A 40 0.781 0.706 10.381 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.864 1.564 11.494 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.105 -0.073 10.838 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.753 1.339 9.969 1.00 0.00 H new ATOM 641 N VAL A 41 1.859 3.100 8.402 1.00 0.00 N ATOM 642 CA VAL A 41 1.663 4.532 8.021 1.00 0.00 C ATOM 643 C VAL A 41 0.380 4.641 7.177 1.00 0.00 C ATOM 644 O VAL A 41 -0.390 5.563 7.367 1.00 0.00 O ATOM 645 CB VAL A 41 2.955 4.998 7.310 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.762 5.368 5.840 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.564 6.190 8.055 1.00 0.00 C ATOM 0 H VAL A 41 2.415 2.569 7.732 1.00 0.00 H new ATOM 0 HA VAL A 41 1.512 5.195 8.873 1.00 0.00 H new ATOM 0 HB VAL A 41 3.628 4.141 7.329 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.715 5.684 5.416 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.391 4.502 5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.042 6.183 5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.473 6.511 7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.849 7.012 8.072 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.804 5.896 9.077 1.00 0.00 H new ATOM 657 N VAL A 42 0.136 3.725 6.267 1.00 0.00 N ATOM 658 CA VAL A 42 -1.099 3.777 5.419 1.00 0.00 C ATOM 659 C VAL A 42 -2.347 3.700 6.311 1.00 0.00 C ATOM 660 O VAL A 42 -3.253 4.494 6.129 1.00 0.00 O ATOM 661 CB VAL A 42 -1.071 2.646 4.378 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.327 2.673 3.501 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.161 2.805 3.481 1.00 0.00 C ATOM 0 H VAL A 42 0.749 2.933 6.074 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.133 4.723 4.878 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.033 1.696 4.911 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.281 1.862 2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.211 2.549 4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.385 3.627 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.180 2.003 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.117 3.767 2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.063 2.759 4.091 1.00 0.00 H new ATOM 673 N ARG A 43 -2.399 2.780 7.247 1.00 0.00 N ATOM 674 CA ARG A 43 -3.572 2.654 8.145 1.00 0.00 C ATOM 675 C ARG A 43 -3.514 3.647 9.319 1.00 0.00 C ATOM 676 O ARG A 43 -4.529 3.876 9.950 1.00 0.00 O ATOM 677 CB ARG A 43 -3.682 1.200 8.608 1.00 0.00 C ATOM 678 CG ARG A 43 -2.641 0.864 9.683 1.00 0.00 C ATOM 679 CD ARG A 43 -3.041 -0.422 10.408 1.00 0.00 C ATOM 680 NE ARG A 43 -2.876 -1.583 9.484 1.00 0.00 N ATOM 681 CZ ARG A 43 -3.917 -2.135 8.915 1.00 0.00 C ATOM 682 NH1 ARG A 43 -4.737 -2.856 9.639 1.00 0.00 N ATOM 683 NH2 ARG A 43 -4.130 -1.964 7.634 1.00 0.00 N ATOM 0 H ARG A 43 -1.658 2.102 7.422 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.476 2.917 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.682 1.019 9.001 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.550 0.536 7.754 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.659 0.744 9.226 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.563 1.685 10.396 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.424 -0.559 11.296 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.075 -0.356 10.746 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.943 -1.949 9.295 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.561 -2.982 10.636 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.552 -3.291 9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.485 -1.401 7.080 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.941 -2.394 7.190 1.00 0.00 H new ATOM 697 N GLU A 44 -2.368 4.232 9.600 1.00 0.00 N ATOM 698 CA GLU A 44 -2.224 5.220 10.712 1.00 0.00 C ATOM 699 C GLU A 44 -2.948 6.484 10.244 1.00 0.00 C ATOM 700 O GLU A 44 -3.752 7.054 10.959 1.00 0.00 O ATOM 701 CB GLU A 44 -0.726 5.472 10.970 1.00 0.00 C ATOM 702 CG GLU A 44 -0.392 6.915 11.377 1.00 0.00 C ATOM 703 CD GLU A 44 -0.790 7.200 12.832 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.126 6.690 13.720 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.751 7.927 13.034 1.00 0.00 O ATOM 0 H GLU A 44 -1.505 4.056 9.086 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.653 4.870 11.651 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.385 4.797 11.755 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.166 5.222 10.069 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.676 7.091 11.251 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.910 7.609 10.715 1.00 0.00 H new ATOM 712 N HIS A 45 -2.649 6.896 9.036 1.00 0.00 N ATOM 713 CA HIS A 45 -3.259 8.105 8.421 1.00 0.00 C ATOM 714 C HIS A 45 -4.591 7.761 7.734 1.00 0.00 C ATOM 715 O HIS A 45 -5.358 8.657 7.435 1.00 0.00 O ATOM 716 CB HIS A 45 -2.223 8.630 7.431 1.00 0.00 C ATOM 717 CG HIS A 45 -0.948 8.927 8.180 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.824 9.967 9.086 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.270 8.297 8.174 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.427 9.925 9.579 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.139 8.927 9.058 1.00 0.00 N ATOM 0 H HIS A 45 -1.979 6.420 8.432 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.502 8.862 9.166 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.039 7.893 6.649 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.592 9.531 6.940 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.548 10.641 9.334 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.518 7.437 7.570 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.810 10.620 10.312 1.00 0.00 H new ATOM 729 N ASN A 46 -4.851 6.490 7.496 1.00 0.00 N ATOM 730 CA ASN A 46 -6.101 5.986 6.838 1.00 0.00 C ATOM 731 C ASN A 46 -6.100 6.318 5.338 1.00 0.00 C ATOM 732 O ASN A 46 -7.138 6.507 4.721 1.00 0.00 O ATOM 733 CB ASN A 46 -7.315 6.600 7.533 1.00 0.00 C ATOM 734 CG ASN A 46 -8.591 5.807 7.231 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.509 6.330 6.633 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.708 4.565 7.614 1.00 0.00 N ATOM 0 H ASN A 46 -4.204 5.743 7.749 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.146 4.901 6.932 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.146 6.625 8.610 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.440 7.632 7.206 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.563 4.047 7.410 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.945 4.112 8.117 1.00 0.00 H new ATOM 743 N TYR A 47 -4.928 6.379 4.759 1.00 0.00 N ATOM 744 CA TYR A 47 -4.776 6.686 3.307 1.00 0.00 C ATOM 745 C TYR A 47 -5.197 5.468 2.471 1.00 0.00 C ATOM 746 O TYR A 47 -4.717 4.368 2.683 1.00 0.00 O ATOM 747 CB TYR A 47 -3.322 7.066 3.013 1.00 0.00 C ATOM 748 CG TYR A 47 -3.202 7.732 1.660 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.099 8.739 1.285 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.186 7.338 0.783 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.980 9.352 0.034 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.065 7.951 -0.469 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.962 8.957 -0.844 1.00 0.00 C ATOM 754 OH TYR A 47 -2.840 9.562 -2.079 1.00 0.00 O ATOM 0 H TYR A 47 -4.046 6.224 5.248 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.418 7.526 3.042 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.954 7.738 3.788 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.696 6.174 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.883 9.043 1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.495 6.560 1.072 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.672 10.129 -0.255 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.280 7.648 -1.145 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.082 9.171 -2.561 1.00 0.00 H new