USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -3.99! C(o=-9.3!,f=-6.7!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.61! C(o=-9.3!,f=-12!) USER MOD Set 1.3: A 57 TYR OH : rot -70:sc= -0.729 USER MOD Single : A 9 SER OG : rot 93:sc= 0.0299 USER MOD Single : A 10 HIS : no HD1:sc= -0.48 K(o=-0.48,f=-1.6) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.868 X(o=-0.87,f=-0.85!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.841 -6.017 8.673 1.00 0.00 N ATOM 88 CA LEU A 6 2.738 -6.556 7.816 1.00 0.00 C ATOM 89 C LEU A 6 2.110 -5.403 7.024 1.00 0.00 C ATOM 90 O LEU A 6 1.521 -4.512 7.597 1.00 0.00 O ATOM 91 CB LEU A 6 1.661 -7.164 8.734 1.00 0.00 C ATOM 92 CG LEU A 6 1.823 -8.688 8.878 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.292 -9.056 9.146 1.00 0.00 C ATOM 94 CD2 LEU A 6 0.958 -9.171 10.044 1.00 0.00 C ATOM 0 HA LEU A 6 3.129 -7.309 7.132 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.718 -6.698 9.718 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.673 -6.940 8.332 1.00 0.00 H new ATOM 0 HG LEU A 6 1.510 -9.167 7.950 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.384 -10.138 9.244 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.910 -8.713 8.316 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.624 -8.578 10.068 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.066 -10.250 10.154 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.277 -8.679 10.962 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.086 -8.929 9.847 1.00 0.00 H new ATOM 106 N CYS A 7 2.204 -5.425 5.717 1.00 0.00 N ATOM 107 CA CYS A 7 1.593 -4.333 4.897 1.00 0.00 C ATOM 108 C CYS A 7 0.724 -4.929 3.789 1.00 0.00 C ATOM 109 O CYS A 7 1.167 -5.729 2.989 1.00 0.00 O ATOM 110 CB CYS A 7 2.709 -3.492 4.286 1.00 0.00 C ATOM 111 SG CYS A 7 3.778 -2.882 5.614 1.00 0.00 S ATOM 0 H CYS A 7 2.678 -6.153 5.182 1.00 0.00 H new ATOM 0 HA CYS A 7 0.964 -3.708 5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.287 -4.089 3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.288 -2.656 3.727 1.00 0.00 H new ATOM 116 N GLY A 8 -0.516 -4.523 3.740 1.00 0.00 N ATOM 117 CA GLY A 8 -1.446 -5.029 2.692 1.00 0.00 C ATOM 118 C GLY A 8 -1.632 -6.541 2.813 1.00 0.00 C ATOM 119 O GLY A 8 -1.806 -7.075 3.890 1.00 0.00 O ATOM 0 H GLY A 8 -0.928 -3.854 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.411 -4.531 2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.055 -4.784 1.704 1.00 0.00 H new ATOM 123 N SER A 9 -1.617 -7.227 1.700 1.00 0.00 N ATOM 124 CA SER A 9 -1.813 -8.707 1.708 1.00 0.00 C ATOM 125 C SER A 9 -1.043 -9.350 2.866 1.00 0.00 C ATOM 126 O SER A 9 -1.485 -10.320 3.447 1.00 0.00 O ATOM 127 CB SER A 9 -1.317 -9.286 0.382 1.00 0.00 C ATOM 128 OG SER A 9 -1.738 -8.445 -0.684 1.00 0.00 O ATOM 0 H SER A 9 -1.476 -6.820 0.775 1.00 0.00 H new ATOM 0 HA SER A 9 -2.874 -8.921 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.230 -9.365 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.709 -10.293 0.242 1.00 0.00 H new ATOM 0 HG SER A 9 -1.035 -7.791 -0.882 1.00 0.00 H new ATOM 134 N HIS A 10 0.099 -8.827 3.210 1.00 0.00 N ATOM 135 CA HIS A 10 0.871 -9.430 4.330 1.00 0.00 C ATOM 136 C HIS A 10 0.034 -9.352 5.607 1.00 0.00 C ATOM 137 O HIS A 10 0.067 -10.235 6.440 1.00 0.00 O ATOM 138 CB HIS A 10 2.180 -8.662 4.518 1.00 0.00 C ATOM 139 CG HIS A 10 3.155 -9.494 5.305 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.823 -10.744 5.811 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.458 -9.272 5.677 1.00 0.00 C ATOM 142 CE1 HIS A 10 3.905 -11.221 6.453 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.923 -10.363 6.399 1.00 0.00 N ATOM 0 H HIS A 10 0.529 -8.014 2.768 1.00 0.00 H new ATOM 0 HA HIS A 10 1.100 -10.472 4.107 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.606 -8.409 3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.989 -7.723 5.037 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.032 -8.387 5.444 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.944 -12.179 6.950 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.851 -10.483 6.804 1.00 0.00 H new ATOM 151 N LEU A 11 -0.722 -8.299 5.762 1.00 0.00 N ATOM 152 CA LEU A 11 -1.567 -8.160 6.978 1.00 0.00 C ATOM 153 C LEU A 11 -2.711 -9.157 6.880 1.00 0.00 C ATOM 154 O LEU A 11 -2.980 -9.910 7.796 1.00 0.00 O ATOM 155 CB LEU A 11 -2.103 -6.718 7.049 1.00 0.00 C ATOM 156 CG LEU A 11 -2.955 -6.472 8.309 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.306 -7.084 9.567 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.146 -4.954 8.521 1.00 0.00 C ATOM 0 H LEU A 11 -0.790 -7.529 5.097 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.992 -8.362 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.265 -6.021 7.038 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.702 -6.511 6.162 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.920 -6.956 8.156 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.937 -6.889 10.434 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.196 -8.160 9.433 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.325 -6.636 9.725 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.749 -4.784 9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.173 -4.479 8.645 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.651 -4.526 7.655 1.00 0.00 H new ATOM 170 N VAL A 12 -3.367 -9.184 5.765 1.00 0.00 N ATOM 171 CA VAL A 12 -4.476 -10.151 5.582 1.00 0.00 C ATOM 172 C VAL A 12 -3.919 -11.559 5.739 1.00 0.00 C ATOM 173 O VAL A 12 -4.313 -12.304 6.613 1.00 0.00 O ATOM 174 CB VAL A 12 -5.052 -9.976 4.170 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.882 -11.216 3.740 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.919 -8.719 4.157 1.00 0.00 C ATOM 0 H VAL A 12 -3.184 -8.576 4.967 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.261 -9.982 6.319 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.234 -9.875 3.456 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.276 -11.060 2.736 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.245 -12.100 3.747 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.709 -11.359 4.436 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.338 -8.577 3.161 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.728 -8.828 4.879 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.310 -7.854 4.421 1.00 0.00 H new ATOM 186 N GLU A 13 -3.006 -11.923 4.886 1.00 0.00 N ATOM 187 CA GLU A 13 -2.409 -13.284 4.958 1.00 0.00 C ATOM 188 C GLU A 13 -2.088 -13.636 6.407 1.00 0.00 C ATOM 189 O GLU A 13 -2.119 -14.782 6.787 1.00 0.00 O ATOM 190 CB GLU A 13 -1.125 -13.327 4.131 1.00 0.00 C ATOM 191 CG GLU A 13 -1.473 -13.168 2.653 1.00 0.00 C ATOM 192 CD GLU A 13 -0.205 -12.847 1.860 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.778 -13.544 2.046 1.00 0.00 O ATOM 194 OE2 GLU A 13 -0.239 -11.910 1.079 1.00 0.00 O ATOM 0 H GLU A 13 -2.645 -11.333 4.137 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.124 -14.005 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.449 -12.532 4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.604 -14.271 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.928 -14.084 2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.206 -12.371 2.525 1.00 0.00 H new ATOM 201 N ALA A 14 -1.777 -12.661 7.221 1.00 0.00 N ATOM 202 CA ALA A 14 -1.452 -12.957 8.643 1.00 0.00 C ATOM 203 C ALA A 14 -2.742 -13.038 9.470 1.00 0.00 C ATOM 204 O ALA A 14 -3.048 -14.060 10.051 1.00 0.00 O ATOM 205 CB ALA A 14 -0.558 -11.839 9.175 1.00 0.00 C ATOM 0 H ALA A 14 -1.735 -11.676 6.961 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.936 -13.914 8.717 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.308 -12.038 10.217 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.357 -11.793 8.585 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.084 -10.887 9.103 1.00 0.00 H new ATOM 211 N LEU A 15 -3.502 -11.976 9.531 1.00 0.00 N ATOM 212 CA LEU A 15 -4.767 -12.009 10.328 1.00 0.00 C ATOM 213 C LEU A 15 -5.550 -13.276 9.988 1.00 0.00 C ATOM 214 O LEU A 15 -6.183 -13.877 10.833 1.00 0.00 O ATOM 215 CB LEU A 15 -5.634 -10.793 9.979 1.00 0.00 C ATOM 216 CG LEU A 15 -5.093 -9.525 10.675 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.489 -8.269 9.883 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.684 -9.418 12.089 1.00 0.00 C ATOM 0 H LEU A 15 -3.304 -11.090 9.066 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.517 -11.993 11.389 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.646 -10.645 8.899 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.664 -10.973 10.287 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.007 -9.597 10.725 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.100 -7.384 10.386 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.073 -8.327 8.877 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.575 -8.204 9.823 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.300 -8.522 12.577 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.771 -9.359 12.026 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.401 -10.297 12.669 1.00 0.00 H new ATOM 230 N TYR A 16 -5.517 -13.677 8.751 1.00 0.00 N ATOM 231 CA TYR A 16 -6.263 -14.892 8.340 1.00 0.00 C ATOM 232 C TYR A 16 -5.898 -16.045 9.290 1.00 0.00 C ATOM 233 O TYR A 16 -6.742 -16.822 9.690 1.00 0.00 O ATOM 234 CB TYR A 16 -5.883 -15.207 6.880 1.00 0.00 C ATOM 235 CG TYR A 16 -5.975 -16.694 6.593 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.887 -17.365 6.019 1.00 0.00 C ATOM 237 CD2 TYR A 16 -7.143 -17.397 6.907 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.968 -18.736 5.759 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.225 -18.770 6.646 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.137 -19.440 6.072 1.00 0.00 C ATOM 241 OH TYR A 16 -6.218 -20.793 5.815 1.00 0.00 O ATOM 0 H TYR A 16 -5.002 -13.212 8.003 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.341 -14.744 8.398 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.544 -14.663 6.205 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.869 -14.859 6.683 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.985 -16.822 5.777 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.981 -16.881 7.351 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.129 -19.252 5.317 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.127 -19.313 6.887 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.096 -21.127 6.093 1.00 0.00 H new ATOM 251 N LEU A 17 -4.651 -16.151 9.659 1.00 0.00 N ATOM 252 CA LEU A 17 -4.235 -17.240 10.588 1.00 0.00 C ATOM 253 C LEU A 17 -4.630 -16.851 12.009 1.00 0.00 C ATOM 254 O LEU A 17 -5.255 -17.605 12.727 1.00 0.00 O ATOM 255 CB LEU A 17 -2.712 -17.419 10.534 1.00 0.00 C ATOM 256 CG LEU A 17 -2.287 -18.077 9.207 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.169 -17.015 8.115 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.922 -18.750 9.383 1.00 0.00 C ATOM 0 H LEU A 17 -3.901 -15.529 9.357 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.722 -18.170 10.295 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.223 -16.450 10.638 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.383 -18.034 11.372 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.037 -18.816 8.924 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.868 -17.487 7.180 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.132 -16.523 7.980 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.422 -16.276 8.405 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.622 -19.215 8.444 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.182 -18.003 9.670 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.989 -19.511 10.160 1.00 0.00 H new ATOM 270 N VAL A 18 -4.261 -15.672 12.413 1.00 0.00 N ATOM 271 CA VAL A 18 -4.600 -15.206 13.786 1.00 0.00 C ATOM 272 C VAL A 18 -6.095 -15.422 14.039 1.00 0.00 C ATOM 273 O VAL A 18 -6.494 -16.040 15.006 1.00 0.00 O ATOM 274 CB VAL A 18 -4.283 -13.711 13.894 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.406 -13.258 15.343 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.858 -13.441 13.403 1.00 0.00 C ATOM 0 H VAL A 18 -3.735 -15.005 11.849 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.020 -15.765 14.521 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.991 -13.158 13.277 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.179 -12.194 15.412 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.422 -13.436 15.695 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.705 -13.819 15.960 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.641 -12.376 13.483 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.150 -14.002 14.013 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.767 -13.752 12.362 1.00 0.00 H new ATOM 286 N CYS A 19 -6.918 -14.900 13.176 1.00 0.00 N ATOM 287 CA CYS A 19 -8.392 -15.041 13.343 1.00 0.00 C ATOM 288 C CYS A 19 -8.858 -16.420 12.877 1.00 0.00 C ATOM 289 O CYS A 19 -9.908 -16.892 13.266 1.00 0.00 O ATOM 290 CB CYS A 19 -9.064 -13.967 12.497 1.00 0.00 C ATOM 291 SG CYS A 19 -8.158 -12.430 12.734 1.00 0.00 S ATOM 0 H CYS A 19 -6.630 -14.374 12.351 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.655 -14.930 14.395 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.062 -14.253 11.445 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.106 -13.845 12.792 1.00 0.00 H new ATOM 296 N GLY A 20 -8.099 -17.068 12.041 1.00 0.00 N ATOM 297 CA GLY A 20 -8.526 -18.406 11.553 1.00 0.00 C ATOM 298 C GLY A 20 -9.918 -18.284 10.930 1.00 0.00 C ATOM 299 O GLY A 20 -10.107 -17.602 9.943 1.00 0.00 O ATOM 0 H GLY A 20 -7.208 -16.732 11.677 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.816 -18.784 10.818 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.543 -19.120 12.376 1.00 0.00 H new ATOM 303 N GLU A 21 -10.897 -18.938 11.497 1.00 0.00 N ATOM 304 CA GLU A 21 -12.277 -18.856 10.933 1.00 0.00 C ATOM 305 C GLU A 21 -13.003 -17.624 11.480 1.00 0.00 C ATOM 306 O GLU A 21 -13.908 -17.106 10.857 1.00 0.00 O ATOM 307 CB GLU A 21 -13.058 -20.116 11.309 1.00 0.00 C ATOM 308 CG GLU A 21 -12.333 -21.349 10.764 1.00 0.00 C ATOM 309 CD GLU A 21 -12.968 -22.614 11.343 1.00 0.00 C ATOM 310 OE1 GLU A 21 -12.229 -23.529 11.668 1.00 0.00 O ATOM 311 OE2 GLU A 21 -14.183 -22.647 11.451 1.00 0.00 O ATOM 0 H GLU A 21 -10.801 -19.525 12.326 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.210 -18.774 9.848 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.154 -20.187 12.392 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -14.068 -20.066 10.902 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.391 -21.366 9.676 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.276 -21.308 11.026 1.00 0.00 H new ATOM 318 N ARG A 22 -12.628 -17.151 12.636 1.00 0.00 N ATOM 319 CA ARG A 22 -13.321 -15.957 13.200 1.00 0.00 C ATOM 320 C ARG A 22 -13.281 -14.820 12.177 1.00 0.00 C ATOM 321 O ARG A 22 -14.225 -14.069 12.032 1.00 0.00 O ATOM 322 CB ARG A 22 -12.627 -15.520 14.495 1.00 0.00 C ATOM 323 CG ARG A 22 -12.682 -16.664 15.517 1.00 0.00 C ATOM 324 CD ARG A 22 -12.466 -16.115 16.930 1.00 0.00 C ATOM 325 NE ARG A 22 -12.106 -17.238 17.841 1.00 0.00 N ATOM 326 CZ ARG A 22 -11.621 -16.991 19.026 1.00 0.00 C ATOM 327 NH1 ARG A 22 -11.293 -17.979 19.814 1.00 0.00 N ATOM 328 NH2 ARG A 22 -11.467 -15.758 19.425 1.00 0.00 N ATOM 0 H ARG A 22 -11.878 -17.535 13.211 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.358 -16.207 13.422 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.591 -15.250 14.291 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.114 -14.633 14.900 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.646 -17.169 15.458 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.918 -17.406 15.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.674 -15.366 16.925 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.371 -15.620 17.283 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.239 -18.202 17.537 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.416 -18.942 19.502 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.913 -17.787 20.741 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.726 -14.987 18.810 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.088 -15.566 20.352 1.00 0.00 H new ATOM 342 N GLY A 23 -12.203 -14.699 11.453 1.00 0.00 N ATOM 343 CA GLY A 23 -12.112 -13.622 10.424 1.00 0.00 C ATOM 344 C GLY A 23 -11.879 -12.261 11.088 1.00 0.00 C ATOM 345 O GLY A 23 -12.049 -12.096 12.278 1.00 0.00 O ATOM 0 H GLY A 23 -11.381 -15.298 11.528 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.298 -13.840 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.030 -13.594 9.837 1.00 0.00 H new ATOM 349 N PHE A 24 -11.499 -11.283 10.305 1.00 0.00 N ATOM 350 CA PHE A 24 -11.250 -9.907 10.837 1.00 0.00 C ATOM 351 C PHE A 24 -11.822 -8.903 9.837 1.00 0.00 C ATOM 352 O PHE A 24 -12.246 -9.274 8.760 1.00 0.00 O ATOM 353 CB PHE A 24 -9.751 -9.673 10.971 1.00 0.00 C ATOM 354 CG PHE A 24 -9.088 -9.969 9.651 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.949 -11.296 9.218 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.622 -8.918 8.855 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.342 -11.569 7.988 1.00 0.00 C ATOM 358 CE2 PHE A 24 -8.012 -9.193 7.625 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.876 -10.518 7.195 1.00 0.00 C ATOM 0 H PHE A 24 -11.348 -11.382 9.301 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.720 -9.791 11.814 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.556 -8.642 11.267 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.338 -10.313 11.751 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.310 -12.106 9.834 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.732 -7.897 9.188 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.234 -12.590 7.652 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.647 -8.384 7.009 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.408 -10.729 6.245 1.00 0.00 H new ATOM 369 N PHE A 25 -11.839 -7.637 10.173 1.00 0.00 N ATOM 370 CA PHE A 25 -12.383 -6.609 9.239 1.00 0.00 C ATOM 371 C PHE A 25 -11.225 -5.742 8.716 1.00 0.00 C ATOM 372 O PHE A 25 -10.461 -5.193 9.485 1.00 0.00 O ATOM 373 CB PHE A 25 -13.395 -5.752 10.014 1.00 0.00 C ATOM 374 CG PHE A 25 -12.676 -4.686 10.808 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.589 -3.396 10.296 1.00 0.00 C ATOM 376 CD2 PHE A 25 -12.091 -4.992 12.040 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.919 -2.397 11.008 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.419 -3.996 12.756 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.332 -2.697 12.241 1.00 0.00 C ATOM 0 H PHE A 25 -11.496 -7.271 11.061 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.877 -7.075 8.387 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.096 -5.288 9.320 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.979 -6.383 10.684 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.042 -3.165 9.343 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.158 -5.994 12.438 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.855 -1.396 10.607 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.966 -4.229 13.708 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.813 -1.929 12.795 1.00 0.00 H new ATOM 389 N TYR A 26 -11.090 -5.609 7.420 1.00 0.00 N ATOM 390 CA TYR A 26 -9.981 -4.771 6.861 1.00 0.00 C ATOM 391 C TYR A 26 -10.520 -3.367 6.561 1.00 0.00 C ATOM 392 O TYR A 26 -11.714 -3.139 6.566 1.00 0.00 O ATOM 393 CB TYR A 26 -9.453 -5.416 5.566 1.00 0.00 C ATOM 394 CG TYR A 26 -8.016 -4.996 5.326 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.007 -5.467 6.174 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.692 -4.149 4.258 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.677 -5.095 5.958 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.358 -3.774 4.043 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.352 -4.247 4.893 1.00 0.00 C ATOM 400 OH TYR A 26 -4.039 -3.880 4.680 1.00 0.00 O ATOM 0 H TYR A 26 -11.698 -6.043 6.725 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.167 -4.703 7.582 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.516 -6.502 5.639 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.074 -5.117 4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.257 -6.120 6.997 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.469 -3.785 3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.900 -5.462 6.613 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.107 -3.120 3.221 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.987 -3.290 3.900 1.00 0.00 H new ATOM 583 N ARG A 38 -5.636 3.045 10.305 1.00 0.00 N ATOM 584 CA ARG A 38 -4.288 3.460 10.784 1.00 0.00 C ATOM 585 C ARG A 38 -3.991 2.734 12.094 1.00 0.00 C ATOM 586 O ARG A 38 -2.860 2.624 12.518 1.00 0.00 O ATOM 587 CB ARG A 38 -4.268 4.972 11.021 1.00 0.00 C ATOM 588 CG ARG A 38 -5.511 5.381 11.820 1.00 0.00 C ATOM 589 CD ARG A 38 -5.345 6.809 12.353 1.00 0.00 C ATOM 590 NE ARG A 38 -4.040 6.943 13.086 1.00 0.00 N ATOM 591 CZ ARG A 38 -3.736 6.171 14.097 1.00 0.00 C ATOM 592 NH1 ARG A 38 -2.540 6.227 14.616 1.00 0.00 N ATOM 593 NH2 ARG A 38 -4.633 5.386 14.627 1.00 0.00 N ATOM 0 HA ARG A 38 -3.535 3.208 10.038 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.365 5.254 11.563 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.245 5.500 10.068 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.396 5.321 11.187 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.664 4.690 12.649 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -5.381 7.519 11.527 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.172 7.054 13.020 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.374 7.655 12.787 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.848 6.871 14.233 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.298 5.627 15.405 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.582 5.370 14.253 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.385 4.788 15.415 1.00 0.00 H new ATOM 607 N GLY A 39 -5.003 2.225 12.735 1.00 0.00 N ATOM 608 CA GLY A 39 -4.782 1.490 14.010 1.00 0.00 C ATOM 609 C GLY A 39 -4.375 0.051 13.692 1.00 0.00 C ATOM 610 O GLY A 39 -3.655 -0.580 14.439 1.00 0.00 O ATOM 0 H GLY A 39 -5.975 2.286 12.431 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.005 1.980 14.597 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.690 1.500 14.612 1.00 0.00 H new ATOM 614 N ILE A 40 -4.849 -0.477 12.588 1.00 0.00 N ATOM 615 CA ILE A 40 -4.515 -1.886 12.202 1.00 0.00 C ATOM 616 C ILE A 40 -3.409 -1.892 11.120 1.00 0.00 C ATOM 617 O ILE A 40 -2.425 -2.595 11.240 1.00 0.00 O ATOM 618 CB ILE A 40 -5.821 -2.569 11.703 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.864 -4.097 12.023 1.00 0.00 C ATOM 620 CG2 ILE A 40 -6.028 -2.348 10.198 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.474 -4.771 11.992 1.00 0.00 C ATOM 0 H ILE A 40 -5.458 0.012 11.932 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.126 -2.442 13.055 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.635 -2.093 12.250 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.308 -4.242 13.008 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.516 -4.593 11.304 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.949 -2.838 9.882 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.096 -1.280 9.993 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.186 -2.769 9.649 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.578 -5.831 12.223 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.037 -4.657 11.000 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.825 -4.301 12.731 1.00 0.00 H new ATOM 633 N VAL A 41 -3.567 -1.143 10.055 1.00 0.00 N ATOM 634 CA VAL A 41 -2.529 -1.166 8.976 1.00 0.00 C ATOM 635 C VAL A 41 -1.224 -0.512 9.442 1.00 0.00 C ATOM 636 O VAL A 41 -0.205 -1.159 9.535 1.00 0.00 O ATOM 637 CB VAL A 41 -3.041 -0.420 7.733 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.190 -0.810 6.519 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.507 -0.787 7.466 1.00 0.00 C ATOM 0 H VAL A 41 -4.360 -0.524 9.887 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.332 -2.210 8.733 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.967 0.654 7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.551 -0.282 5.637 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.150 -0.541 6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.263 -1.885 6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.861 -0.254 6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.588 -1.861 7.298 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.115 -0.508 8.327 1.00 0.00 H new ATOM 649 N GLU A 42 -1.233 0.763 9.716 1.00 0.00 N ATOM 650 CA GLU A 42 0.031 1.435 10.143 1.00 0.00 C ATOM 651 C GLU A 42 0.596 0.761 11.397 1.00 0.00 C ATOM 652 O GLU A 42 1.762 0.437 11.461 1.00 0.00 O ATOM 653 CB GLU A 42 -0.241 2.914 10.427 1.00 0.00 C ATOM 654 CG GLU A 42 -0.602 3.624 9.121 1.00 0.00 C ATOM 655 CD GLU A 42 -0.666 5.134 9.360 1.00 0.00 C ATOM 656 OE1 GLU A 42 -0.330 5.873 8.449 1.00 0.00 O ATOM 657 OE2 GLU A 42 -1.050 5.525 10.450 1.00 0.00 O ATOM 0 H GLU A 42 -2.053 1.367 9.664 1.00 0.00 H new ATOM 0 HA GLU A 42 0.763 1.349 9.340 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.055 3.014 11.145 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.638 3.377 10.875 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.140 3.398 8.355 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.562 3.263 8.752 1.00 0.00 H new ATOM 664 N GLN A 43 -0.212 0.547 12.395 1.00 0.00 N ATOM 665 CA GLN A 43 0.298 -0.104 13.637 1.00 0.00 C ATOM 666 C GLN A 43 1.140 -1.333 13.276 1.00 0.00 C ATOM 667 O GLN A 43 2.246 -1.503 13.750 1.00 0.00 O ATOM 668 CB GLN A 43 -0.885 -0.539 14.499 1.00 0.00 C ATOM 669 CG GLN A 43 -0.373 -1.151 15.803 1.00 0.00 C ATOM 670 CD GLN A 43 -1.547 -1.355 16.760 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.770 -0.555 17.647 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.313 -2.402 16.617 1.00 0.00 N ATOM 0 H GLN A 43 -1.202 0.793 12.407 1.00 0.00 H new ATOM 0 HA GLN A 43 0.917 0.606 14.186 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.525 0.317 14.714 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.494 -1.265 13.959 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.118 -2.103 15.603 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.372 -0.498 16.257 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.125 -3.073 15.872 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.099 -2.549 17.250 1.00 0.00 H new ATOM 681 N CYS A 44 0.618 -2.196 12.448 1.00 0.00 N ATOM 682 CA CYS A 44 1.368 -3.421 12.058 1.00 0.00 C ATOM 683 C CYS A 44 2.332 -3.108 10.901 1.00 0.00 C ATOM 684 O CYS A 44 3.510 -3.391 10.965 1.00 0.00 O ATOM 685 CB CYS A 44 0.350 -4.484 11.642 1.00 0.00 C ATOM 686 SG CYS A 44 -0.587 -5.002 13.098 1.00 0.00 S ATOM 0 H CYS A 44 -0.304 -2.103 12.022 1.00 0.00 H new ATOM 0 HA CYS A 44 1.964 -3.785 12.895 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.323 -4.084 10.884 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.859 -5.339 11.198 1.00 0.00 H new ATOM 691 N CYS A 45 1.841 -2.531 9.845 1.00 0.00 N ATOM 692 CA CYS A 45 2.724 -2.195 8.685 1.00 0.00 C ATOM 693 C CYS A 45 3.817 -1.218 9.123 1.00 0.00 C ATOM 694 O CYS A 45 4.972 -1.374 8.785 1.00 0.00 O ATOM 695 CB CYS A 45 1.881 -1.547 7.585 1.00 0.00 C ATOM 696 SG CYS A 45 2.931 -1.133 6.166 1.00 0.00 S ATOM 0 H CYS A 45 0.861 -2.274 9.729 1.00 0.00 H new ATOM 0 HA CYS A 45 3.189 -3.107 8.312 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.087 -2.227 7.275 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.399 -0.647 7.967 1.00 0.00 H new ATOM 701 N ARG A 46 3.466 -0.205 9.860 1.00 0.00 N ATOM 702 CA ARG A 46 4.492 0.777 10.301 1.00 0.00 C ATOM 703 C ARG A 46 5.404 0.135 11.355 1.00 0.00 C ATOM 704 O ARG A 46 6.593 0.385 11.384 1.00 0.00 O ATOM 705 CB ARG A 46 3.788 2.014 10.889 1.00 0.00 C ATOM 706 CG ARG A 46 4.677 3.263 10.743 1.00 0.00 C ATOM 707 CD ARG A 46 5.912 3.178 11.671 1.00 0.00 C ATOM 708 NE ARG A 46 6.148 4.505 12.326 1.00 0.00 N ATOM 709 CZ ARG A 46 6.134 5.617 11.636 1.00 0.00 C ATOM 710 NH1 ARG A 46 6.257 6.761 12.252 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.038 5.590 10.336 1.00 0.00 N ATOM 0 H ARG A 46 2.515 -0.014 10.176 1.00 0.00 H new ATOM 0 HA ARG A 46 5.101 1.081 9.450 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.838 2.175 10.379 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.560 1.844 11.941 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.002 3.363 9.707 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.099 4.155 10.983 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.756 2.411 12.429 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.790 2.885 11.096 1.00 0.00 H new ATOM 0 HE ARG A 46 6.323 4.542 13.330 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.363 6.785 13.266 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.247 7.631 11.719 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.973 4.697 9.848 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.028 6.462 9.807 1.00 0.00 H new ATOM 725 N SER A 47 4.860 -0.684 12.226 1.00 0.00 N ATOM 726 CA SER A 47 5.707 -1.334 13.283 1.00 0.00 C ATOM 727 C SER A 47 5.313 -2.803 13.439 1.00 0.00 C ATOM 728 O SER A 47 4.196 -3.189 13.172 1.00 0.00 O ATOM 729 CB SER A 47 5.498 -0.611 14.614 1.00 0.00 C ATOM 730 OG SER A 47 5.661 0.788 14.418 1.00 0.00 O ATOM 0 H SER A 47 3.871 -0.931 12.252 1.00 0.00 H new ATOM 0 HA SER A 47 6.755 -1.273 12.989 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.502 -0.822 15.003 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.213 -0.972 15.354 1.00 0.00 H new ATOM 0 HG SER A 47 5.526 1.255 15.269 1.00 0.00 H new ATOM 736 N ILE A 48 6.224 -3.627 13.881 1.00 0.00 N ATOM 737 CA ILE A 48 5.898 -5.070 14.055 1.00 0.00 C ATOM 738 C ILE A 48 4.909 -5.233 15.212 1.00 0.00 C ATOM 739 O ILE A 48 5.286 -5.236 16.368 1.00 0.00 O ATOM 740 CB ILE A 48 7.180 -5.847 14.369 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.279 -5.441 13.382 1.00 0.00 C ATOM 742 CG2 ILE A 48 6.914 -7.348 14.244 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.560 -6.219 13.692 1.00 0.00 C ATOM 0 H ILE A 48 7.178 -3.363 14.128 1.00 0.00 H new ATOM 0 HA ILE A 48 5.453 -5.456 13.138 1.00 0.00 H new ATOM 0 HB ILE A 48 7.500 -5.619 15.386 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.957 -5.643 12.360 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.466 -4.369 13.451 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.827 -7.899 14.468 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.133 -7.639 14.947 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.592 -7.577 13.228 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.341 -5.929 12.989 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.885 -5.995 14.708 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.368 -7.288 13.600 1.00 0.00 H new ATOM 755 N CYS A 49 3.644 -5.376 14.911 1.00 0.00 N ATOM 756 CA CYS A 49 2.631 -5.546 15.993 1.00 0.00 C ATOM 757 C CYS A 49 2.575 -7.022 16.393 1.00 0.00 C ATOM 758 O CYS A 49 2.657 -7.903 15.560 1.00 0.00 O ATOM 759 CB CYS A 49 1.258 -5.086 15.490 1.00 0.00 C ATOM 760 SG CYS A 49 0.714 -6.152 14.132 1.00 0.00 S ATOM 0 H CYS A 49 3.270 -5.382 13.962 1.00 0.00 H new ATOM 0 HA CYS A 49 2.908 -4.944 16.859 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.533 -5.119 16.303 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.312 -4.051 15.153 1.00 0.00 H new ATOM 765 N SER A 50 2.449 -7.301 17.661 1.00 0.00 N ATOM 766 CA SER A 50 2.403 -8.721 18.113 1.00 0.00 C ATOM 767 C SER A 50 1.073 -9.354 17.701 1.00 0.00 C ATOM 768 O SER A 50 0.111 -8.671 17.413 1.00 0.00 O ATOM 769 CB SER A 50 2.542 -8.773 19.635 1.00 0.00 C ATOM 770 OG SER A 50 3.589 -7.901 20.041 1.00 0.00 O ATOM 0 H SER A 50 2.376 -6.607 18.405 1.00 0.00 H new ATOM 0 HA SER A 50 3.221 -9.273 17.650 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.605 -8.479 20.108 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.756 -9.792 19.958 1.00 0.00 H new ATOM 0 HG SER A 50 3.680 -7.931 21.016 1.00 0.00 H new ATOM 776 N LEU A 51 1.012 -10.658 17.675 1.00 0.00 N ATOM 777 CA LEU A 51 -0.255 -11.336 17.287 1.00 0.00 C ATOM 778 C LEU A 51 -1.389 -10.827 18.175 1.00 0.00 C ATOM 779 O LEU A 51 -2.524 -10.734 17.756 1.00 0.00 O ATOM 780 CB LEU A 51 -0.110 -12.849 17.471 1.00 0.00 C ATOM 781 CG LEU A 51 1.181 -13.337 16.806 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.322 -14.844 17.027 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.132 -13.042 15.302 1.00 0.00 C ATOM 0 H LEU A 51 1.785 -11.282 17.906 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.476 -11.119 16.242 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.097 -13.095 18.533 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.969 -13.360 17.036 1.00 0.00 H new ATOM 0 HG LEU A 51 2.034 -12.820 17.245 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.239 -15.197 16.556 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.360 -15.053 18.096 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.467 -15.358 16.587 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.052 -13.391 14.833 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.280 -13.557 14.858 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.029 -11.968 15.145 1.00 0.00 H new ATOM 795 N TYR A 52 -1.090 -10.497 19.402 1.00 0.00 N ATOM 796 CA TYR A 52 -2.151 -9.991 20.320 1.00 0.00 C ATOM 797 C TYR A 52 -2.961 -8.904 19.608 1.00 0.00 C ATOM 798 O TYR A 52 -4.173 -8.963 19.539 1.00 0.00 O ATOM 799 CB TYR A 52 -1.496 -9.408 21.579 1.00 0.00 C ATOM 800 CG TYR A 52 -2.507 -9.345 22.699 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.456 -8.323 22.715 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.493 -10.306 23.717 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.398 -8.255 23.749 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.434 -10.241 24.753 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.387 -9.215 24.768 1.00 0.00 C ATOM 806 OH TYR A 52 -5.315 -9.149 25.788 1.00 0.00 O ATOM 0 H TYR A 52 -0.157 -10.556 19.809 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.814 -10.808 20.603 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.647 -10.024 21.877 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.108 -8.411 21.370 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.464 -7.583 21.929 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.757 -11.097 23.704 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.132 -7.463 23.760 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.424 -10.981 25.539 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.169 -9.891 26.412 1.00 0.00 H new ATOM 816 N GLN A 53 -2.299 -7.913 19.078 1.00 0.00 N ATOM 817 CA GLN A 53 -3.027 -6.824 18.369 1.00 0.00 C ATOM 818 C GLN A 53 -3.759 -7.409 17.161 1.00 0.00 C ATOM 819 O GLN A 53 -4.943 -7.202 16.986 1.00 0.00 O ATOM 820 CB GLN A 53 -2.030 -5.760 17.912 1.00 0.00 C ATOM 821 CG GLN A 53 -1.134 -5.378 19.091 1.00 0.00 C ATOM 822 CD GLN A 53 -0.311 -4.141 18.737 1.00 0.00 C ATOM 823 OE1 GLN A 53 -0.846 -3.061 18.602 1.00 0.00 O ATOM 824 NE2 GLN A 53 0.977 -4.255 18.589 1.00 0.00 N ATOM 0 H GLN A 53 -1.285 -7.810 19.105 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.753 -6.366 19.041 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.426 -6.139 17.088 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.560 -4.882 17.542 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.743 -5.180 19.973 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.472 -6.207 19.340 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.425 -5.164 18.703 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.538 -3.435 18.359 1.00 0.00 H new ATOM 833 N LEU A 54 -3.074 -8.148 16.330 1.00 0.00 N ATOM 834 CA LEU A 54 -3.753 -8.747 15.149 1.00 0.00 C ATOM 835 C LEU A 54 -4.932 -9.576 15.634 1.00 0.00 C ATOM 836 O LEU A 54 -5.956 -9.676 14.987 1.00 0.00 O ATOM 837 CB LEU A 54 -2.781 -9.633 14.389 1.00 0.00 C ATOM 838 CG LEU A 54 -1.638 -8.778 13.851 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.610 -9.690 13.172 1.00 0.00 C ATOM 840 CD2 LEU A 54 -2.173 -7.745 12.839 1.00 0.00 C ATOM 0 H LEU A 54 -2.080 -8.361 16.418 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.102 -7.958 14.483 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.391 -10.412 15.045 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.293 -10.135 13.568 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.168 -8.242 14.675 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.211 -9.087 12.784 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.223 -10.406 13.897 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.086 -10.226 12.351 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.346 -7.142 12.463 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.651 -8.264 12.008 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.900 -7.098 13.329 1.00 0.00 H new ATOM 852 N GLU A 55 -4.786 -10.161 16.780 1.00 0.00 N ATOM 853 CA GLU A 55 -5.881 -10.987 17.352 1.00 0.00 C ATOM 854 C GLU A 55 -6.977 -10.066 17.890 1.00 0.00 C ATOM 855 O GLU A 55 -8.038 -10.506 18.288 1.00 0.00 O ATOM 856 CB GLU A 55 -5.327 -11.849 18.489 1.00 0.00 C ATOM 857 CG GLU A 55 -6.264 -13.031 18.755 1.00 0.00 C ATOM 858 CD GLU A 55 -5.898 -13.682 20.090 1.00 0.00 C ATOM 859 OE1 GLU A 55 -4.898 -14.380 20.131 1.00 0.00 O ATOM 860 OE2 GLU A 55 -6.622 -13.470 21.048 1.00 0.00 O ATOM 0 H GLU A 55 -3.945 -10.104 17.355 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.297 -11.634 16.580 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.333 -12.214 18.229 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.220 -11.249 19.392 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.299 -12.691 18.776 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.185 -13.760 17.949 1.00 0.00 H new ATOM 867 N ASN A 56 -6.712 -8.792 17.930 1.00 0.00 N ATOM 868 CA ASN A 56 -7.716 -7.832 18.472 1.00 0.00 C ATOM 869 C ASN A 56 -8.789 -7.515 17.425 1.00 0.00 C ATOM 870 O ASN A 56 -9.872 -7.072 17.755 1.00 0.00 O ATOM 871 CB ASN A 56 -6.991 -6.540 18.862 1.00 0.00 C ATOM 872 CG ASN A 56 -7.859 -5.720 19.816 1.00 0.00 C ATOM 873 OD1 ASN A 56 -9.070 -5.742 19.729 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.281 -4.990 20.730 1.00 0.00 N ATOM 0 H ASN A 56 -5.840 -8.371 17.610 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.204 -8.277 19.339 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.039 -6.777 19.337 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.766 -5.956 17.970 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.847 -4.436 21.373 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.264 -4.973 20.801 1.00 0.00 H new ATOM 881 N TYR A 57 -8.494 -7.712 16.169 1.00 0.00 N ATOM 882 CA TYR A 57 -9.484 -7.393 15.096 1.00 0.00 C ATOM 883 C TYR A 57 -10.191 -8.667 14.624 1.00 0.00 C ATOM 884 O TYR A 57 -11.116 -8.618 13.839 1.00 0.00 O ATOM 885 CB TYR A 57 -8.725 -6.754 13.935 1.00 0.00 C ATOM 886 CG TYR A 57 -7.676 -5.819 14.497 1.00 0.00 C ATOM 887 CD1 TYR A 57 -8.014 -4.523 14.907 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.361 -6.259 14.606 1.00 0.00 C ATOM 889 CE1 TYR A 57 -7.031 -3.673 15.423 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.372 -5.411 15.123 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.708 -4.117 15.533 1.00 0.00 C ATOM 892 OH TYR A 57 -4.736 -3.278 16.041 1.00 0.00 O ATOM 0 H TYR A 57 -7.604 -8.083 15.836 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.244 -6.711 15.477 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.256 -7.523 13.321 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.412 -6.207 13.290 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.035 -4.180 14.824 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.101 -7.259 14.291 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.293 -2.673 15.737 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.352 -5.756 15.205 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.558 -2.558 15.401 1.00 0.00 H new ATOM 902 N CYS A 58 -9.768 -9.806 15.095 1.00 0.00 N ATOM 903 CA CYS A 58 -10.420 -11.072 14.670 1.00 0.00 C ATOM 904 C CYS A 58 -11.889 -11.052 15.080 1.00 0.00 C ATOM 905 O CYS A 58 -12.237 -11.312 16.215 1.00 0.00 O ATOM 906 CB CYS A 58 -9.708 -12.254 15.322 1.00 0.00 C ATOM 907 SG CYS A 58 -7.998 -12.306 14.739 1.00 0.00 S ATOM 0 H CYS A 58 -8.999 -9.914 15.756 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.356 -11.172 13.586 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.733 -12.156 16.407 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -10.219 -13.184 15.074 1.00 0.00 H new ATOM 912 N GLY A 59 -12.754 -10.743 14.155 1.00 0.00 N ATOM 913 CA GLY A 59 -14.208 -10.701 14.477 1.00 0.00 C ATOM 914 C GLY A 59 -14.695 -12.108 14.823 1.00 0.00 C ATOM 915 O GLY A 59 -15.032 -12.840 13.906 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.723 -12.432 15.999 1.00 0.00 O ATOM 0 H GLY A 59 -12.517 -10.517 13.189 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.386 -10.027 15.315 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.768 -10.309 13.628 1.00 0.00 H new