USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 339 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 39 HIS : no HD1:sc=-0.00749 K(o=0.99,f=0.24) USER MOD Set 1.2: A 46 HIS : no HE2:sc= 0.998 K(o=0.99,f=-3!) USER MOD Set 2.1: A 40 CYS SG : rot -144:sc= -0.895 USER MOD Set 2.2: A 43 CYS SG : rot 180:sc= 0.19 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00225 USER MOD Single : A 14 CYS SG : rot 150:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 1.93 (180deg=1.93) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 68:sc= 0.0169 USER MOD Single : A 38 MET CE :methyl 143:sc= -0.0547 (180deg=-0.137) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 47 TYR OH : rot -112:sc= 0.0142 USER MOD Single : A 50 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 13.350 -24.171 8.313 1.00 10.00 N ATOM 140 CA SER A 10 13.438 -22.715 8.221 1.00 10.00 C ATOM 141 C SER A 10 14.396 -22.328 7.099 1.00 10.00 C ATOM 142 O SER A 10 15.388 -23.022 6.846 1.00 10.00 O ATOM 143 CB SER A 10 13.967 -22.124 9.535 1.00 10.00 C ATOM 144 OG SER A 10 14.138 -20.720 9.418 1.00 10.00 O ATOM 0 HA SER A 10 12.440 -22.324 8.020 1.00 10.00 H new ATOM 0 HB2 SER A 10 13.272 -22.345 10.345 1.00 10.00 H new ATOM 0 HB3 SER A 10 14.917 -22.591 9.794 1.00 10.00 H new ATOM 0 HG SER A 10 14.474 -20.360 10.265 1.00 10.00 H new ATOM 150 N ARG A 11 14.146 -21.173 6.476 1.00 10.00 N ATOM 151 CA ARG A 11 15.017 -20.589 5.448 1.00 10.00 C ATOM 152 C ARG A 11 16.439 -20.389 5.970 1.00 10.00 C ATOM 153 O ARG A 11 17.404 -20.549 5.231 1.00 10.00 O ATOM 154 CB ARG A 11 14.408 -19.255 4.996 1.00 10.00 C ATOM 155 CG ARG A 11 14.915 -18.852 3.607 1.00 10.00 C ATOM 156 CD ARG A 11 14.228 -17.578 3.105 1.00 10.00 C ATOM 157 NE ARG A 11 14.491 -17.366 1.667 1.00 10.00 N ATOM 158 CZ ARG A 11 14.799 -16.240 1.051 1.00 10.00 C ATOM 159 NH1 ARG A 11 15.007 -15.115 1.671 1.00 10.00 N ATOM 160 NH2 ARG A 11 14.903 -16.234 -0.241 1.00 10.00 N ATOM 0 H ARG A 11 13.320 -20.607 6.674 1.00 10.00 H new ATOM 0 HA ARG A 11 15.084 -21.272 4.601 1.00 10.00 H new ATOM 0 HB2 ARG A 11 13.321 -19.336 4.979 1.00 10.00 H new ATOM 0 HB3 ARG A 11 14.658 -18.476 5.717 1.00 10.00 H new ATOM 0 HG2 ARG A 11 15.993 -18.695 3.644 1.00 10.00 H new ATOM 0 HG3 ARG A 11 14.735 -19.665 2.903 1.00 10.00 H new ATOM 0 HD2 ARG A 11 13.154 -17.649 3.275 1.00 10.00 H new ATOM 0 HD3 ARG A 11 14.585 -16.720 3.674 1.00 10.00 H new ATOM 0 HE ARG A 11 14.426 -18.194 1.075 1.00 10.00 H new ATOM 0 HH11 ARG A 11 14.935 -15.072 2.688 1.00 10.00 H new ATOM 0 HH12 ARG A 11 15.242 -14.276 1.140 1.00 10.00 H new ATOM 0 HH21 ARG A 11 14.747 -17.093 -0.769 1.00 10.00 H new ATOM 0 HH22 ARG A 11 15.140 -15.371 -0.730 1.00 10.00 H new ATOM 174 N GLU A 12 16.571 -20.082 7.258 1.00 10.00 N ATOM 175 CA GLU A 12 17.828 -19.872 7.958 1.00 10.00 C ATOM 176 C GLU A 12 18.744 -21.111 7.957 1.00 10.00 C ATOM 177 O GLU A 12 19.963 -20.978 7.825 1.00 10.00 O ATOM 178 CB GLU A 12 17.460 -19.479 9.390 1.00 10.00 C ATOM 179 CG GLU A 12 16.762 -18.114 9.494 1.00 10.00 C ATOM 180 CD GLU A 12 16.507 -17.738 10.967 1.00 10.00 C ATOM 181 OE1 GLU A 12 15.501 -18.204 11.555 1.00 10.00 O ATOM 182 OE2 GLU A 12 17.310 -16.967 11.549 1.00 10.00 O ATOM 0 H GLU A 12 15.762 -19.968 7.869 1.00 10.00 H new ATOM 0 HA GLU A 12 18.400 -19.097 7.449 1.00 10.00 H new ATOM 0 HB2 GLU A 12 16.808 -20.244 9.811 1.00 10.00 H new ATOM 0 HB3 GLU A 12 18.365 -19.462 9.997 1.00 10.00 H new ATOM 0 HG2 GLU A 12 17.378 -17.349 9.021 1.00 10.00 H new ATOM 0 HG3 GLU A 12 15.816 -18.142 8.953 1.00 10.00 H new ATOM 189 N ARG A 13 18.172 -22.322 8.061 1.00 10.00 N ATOM 190 CA ARG A 13 18.927 -23.590 8.038 1.00 10.00 C ATOM 191 C ARG A 13 19.500 -23.859 6.643 1.00 10.00 C ATOM 192 O ARG A 13 20.689 -24.141 6.495 1.00 10.00 O ATOM 193 CB ARG A 13 18.005 -24.724 8.526 1.00 10.00 C ATOM 194 CG ARG A 13 17.903 -24.696 10.060 1.00 10.00 C ATOM 195 CD ARG A 13 17.018 -25.808 10.639 1.00 10.00 C ATOM 196 NE ARG A 13 17.259 -25.942 12.090 1.00 10.00 N ATOM 197 CZ ARG A 13 16.680 -25.270 13.069 1.00 10.00 C ATOM 198 NH1 ARG A 13 15.610 -24.550 12.891 1.00 10.00 N ATOM 199 NH2 ARG A 13 17.179 -25.308 14.272 1.00 10.00 N ATOM 0 H ARG A 13 17.166 -22.452 8.164 1.00 10.00 H new ATOM 0 HA ARG A 13 19.783 -23.529 8.710 1.00 10.00 H new ATOM 0 HB2 ARG A 13 17.014 -24.613 8.085 1.00 10.00 H new ATOM 0 HB3 ARG A 13 18.394 -25.687 8.197 1.00 10.00 H new ATOM 0 HG2 ARG A 13 18.904 -24.782 10.484 1.00 10.00 H new ATOM 0 HG3 ARG A 13 17.507 -23.729 10.372 1.00 10.00 H new ATOM 0 HD2 ARG A 13 15.968 -25.581 10.456 1.00 10.00 H new ATOM 0 HD3 ARG A 13 17.232 -26.752 10.138 1.00 10.00 H new ATOM 0 HE ARG A 13 17.954 -26.635 12.369 1.00 10.00 H new ATOM 0 HH11 ARG A 13 15.185 -24.488 11.966 1.00 10.00 H new ATOM 0 HH12 ARG A 13 15.197 -24.048 13.677 1.00 10.00 H new ATOM 0 HH21 ARG A 13 18.018 -25.857 14.459 1.00 10.00 H new ATOM 0 HH22 ARG A 13 16.731 -24.789 15.027 1.00 10.00 H new ATOM 213 N CYS A 14 18.677 -23.690 5.613 1.00 10.00 N ATOM 214 CA CYS A 14 19.055 -23.776 4.207 1.00 10.00 C ATOM 215 C CYS A 14 20.077 -22.696 3.796 1.00 10.00 C ATOM 216 O CYS A 14 20.999 -22.980 3.031 1.00 10.00 O ATOM 217 CB CYS A 14 17.765 -23.638 3.400 1.00 10.00 C ATOM 218 SG CYS A 14 16.650 -25.004 3.807 1.00 10.00 S ATOM 0 H CYS A 14 17.687 -23.481 5.741 1.00 10.00 H new ATOM 0 HA CYS A 14 19.550 -24.729 4.017 1.00 10.00 H new ATOM 0 HB2 CYS A 14 17.285 -22.685 3.621 1.00 10.00 H new ATOM 0 HB3 CYS A 14 17.989 -23.642 2.333 1.00 10.00 H new ATOM 0 HG CYS A 14 15.417 -24.611 3.680 1.00 10.00 H new ATOM 224 N ALA A 15 19.946 -21.469 4.311 1.00 10.00 N ATOM 225 CA ALA A 15 20.872 -20.367 4.033 1.00 10.00 C ATOM 226 C ALA A 15 22.298 -20.689 4.520 1.00 10.00 C ATOM 227 O ALA A 15 23.266 -20.439 3.804 1.00 10.00 O ATOM 228 CB ALA A 15 20.342 -19.084 4.683 1.00 10.00 C ATOM 0 H ALA A 15 19.185 -21.211 4.940 1.00 10.00 H new ATOM 0 HA ALA A 15 20.932 -20.224 2.954 1.00 10.00 H new ATOM 0 HB1 ALA A 15 21.028 -18.262 4.478 1.00 10.00 H new ATOM 0 HB2 ALA A 15 19.360 -18.847 4.273 1.00 10.00 H new ATOM 0 HB3 ALA A 15 20.260 -19.229 5.760 1.00 10.00 H new ATOM 234 N ASP A 16 22.437 -21.295 5.706 1.00 10.00 N ATOM 235 CA ASP A 16 23.734 -21.732 6.241 1.00 10.00 C ATOM 236 C ASP A 16 24.375 -22.813 5.345 1.00 10.00 C ATOM 237 O ASP A 16 25.574 -22.760 5.067 1.00 10.00 O ATOM 238 CB ASP A 16 23.542 -22.239 7.676 1.00 10.00 C ATOM 239 CG ASP A 16 24.885 -22.572 8.345 1.00 10.00 C ATOM 240 OD1 ASP A 16 25.608 -21.629 8.749 1.00 10.00 O ATOM 241 OD2 ASP A 16 25.213 -23.774 8.487 1.00 10.00 O ATOM 0 H ASP A 16 21.651 -21.497 6.324 1.00 10.00 H new ATOM 0 HA ASP A 16 24.419 -20.884 6.252 1.00 10.00 H new ATOM 0 HB2 ASP A 16 23.021 -21.483 8.263 1.00 10.00 H new ATOM 0 HB3 ASP A 16 22.910 -23.127 7.667 1.00 10.00 H new ATOM 246 N ALA A 17 23.567 -23.753 4.837 1.00 10.00 N ATOM 247 CA ALA A 17 24.001 -24.794 3.900 1.00 10.00 C ATOM 248 C ALA A 17 24.479 -24.210 2.549 1.00 10.00 C ATOM 249 O ALA A 17 25.407 -24.741 1.937 1.00 10.00 O ATOM 250 CB ALA A 17 22.871 -25.814 3.719 1.00 10.00 C ATOM 0 H ALA A 17 22.576 -23.811 5.071 1.00 10.00 H new ATOM 0 HA ALA A 17 24.869 -25.300 4.322 1.00 10.00 H new ATOM 0 HB1 ALA A 17 23.189 -26.590 3.023 1.00 10.00 H new ATOM 0 HB2 ALA A 17 22.631 -26.266 4.681 1.00 10.00 H new ATOM 0 HB3 ALA A 17 21.988 -25.312 3.324 1.00 10.00 H new ATOM 256 N LEU A 18 23.878 -23.107 2.084 1.00 10.00 N ATOM 257 CA LEU A 18 24.274 -22.384 0.880 1.00 10.00 C ATOM 258 C LEU A 18 25.605 -21.642 1.126 1.00 10.00 C ATOM 259 O LEU A 18 26.496 -21.676 0.277 1.00 10.00 O ATOM 260 CB LEU A 18 23.086 -21.465 0.516 1.00 10.00 C ATOM 261 CG LEU A 18 23.393 -20.220 -0.321 1.00 10.00 C ATOM 262 CD1 LEU A 18 23.944 -20.526 -1.716 1.00 10.00 C ATOM 263 CD2 LEU A 18 22.120 -19.391 -0.503 1.00 10.00 C ATOM 0 H LEU A 18 23.078 -22.684 2.554 1.00 10.00 H new ATOM 0 HA LEU A 18 24.475 -23.040 0.033 1.00 10.00 H new ATOM 0 HB2 LEU A 18 22.351 -22.062 -0.024 1.00 10.00 H new ATOM 0 HB3 LEU A 18 22.614 -21.140 1.443 1.00 10.00 H new ATOM 0 HG LEU A 18 24.162 -19.681 0.232 1.00 10.00 H new ATOM 0 HD11 LEU A 18 24.135 -19.592 -2.245 1.00 10.00 H new ATOM 0 HD12 LEU A 18 24.873 -21.088 -1.625 1.00 10.00 H new ATOM 0 HD13 LEU A 18 23.216 -21.116 -2.273 1.00 10.00 H new ATOM 0 HD21 LEU A 18 22.344 -18.506 -1.099 1.00 10.00 H new ATOM 0 HD22 LEU A 18 21.365 -19.990 -1.012 1.00 10.00 H new ATOM 0 HD23 LEU A 18 21.743 -19.085 0.473 1.00 10.00 H new ATOM 275 N LYS A 19 25.768 -20.994 2.290 1.00 10.00 N ATOM 276 CA LYS A 19 26.963 -20.237 2.682 1.00 10.00 C ATOM 277 C LYS A 19 28.289 -21.008 2.588 1.00 10.00 C ATOM 278 O LYS A 19 29.317 -20.405 2.281 1.00 10.00 O ATOM 279 CB LYS A 19 26.735 -19.732 4.119 1.00 10.00 C ATOM 280 CG LYS A 19 27.111 -18.271 4.364 1.00 10.00 C ATOM 281 CD LYS A 19 28.606 -17.939 4.200 1.00 10.00 C ATOM 282 CE LYS A 19 28.911 -17.384 2.796 1.00 10.00 C ATOM 283 NZ LYS A 19 30.279 -17.726 2.338 1.00 10.00 N ATOM 0 H LYS A 19 25.044 -20.984 3.009 1.00 10.00 H new ATOM 0 HA LYS A 19 27.080 -19.422 1.967 1.00 10.00 H new ATOM 0 HB2 LYS A 19 25.683 -19.867 4.372 1.00 10.00 H new ATOM 0 HB3 LYS A 19 27.310 -20.358 4.802 1.00 10.00 H new ATOM 0 HG2 LYS A 19 26.540 -17.646 3.678 1.00 10.00 H new ATOM 0 HG3 LYS A 19 26.804 -17.999 5.374 1.00 10.00 H new ATOM 0 HD2 LYS A 19 28.902 -17.209 4.953 1.00 10.00 H new ATOM 0 HD3 LYS A 19 29.200 -18.836 4.375 1.00 10.00 H new ATOM 0 HE2 LYS A 19 28.184 -17.779 2.086 1.00 10.00 H new ATOM 0 HE3 LYS A 19 28.793 -16.300 2.803 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 30.442 -17.316 1.396 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 30.976 -17.342 3.008 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 30.380 -18.760 2.288 1.00 10.00 H new ATOM 297 N THR A 20 28.297 -22.315 2.857 1.00 10.00 N ATOM 298 CA THR A 20 29.525 -23.137 2.827 1.00 10.00 C ATOM 299 C THR A 20 30.063 -23.427 1.417 1.00 10.00 C ATOM 300 O THR A 20 31.212 -23.859 1.286 1.00 10.00 O ATOM 301 CB THR A 20 29.357 -24.451 3.605 1.00 10.00 C ATOM 302 OG1 THR A 20 28.288 -25.208 3.083 1.00 10.00 O ATOM 303 CG2 THR A 20 29.079 -24.192 5.088 1.00 10.00 C ATOM 0 H THR A 20 27.458 -22.840 3.102 1.00 10.00 H new ATOM 0 HA THR A 20 30.273 -22.518 3.323 1.00 10.00 H new ATOM 0 HB THR A 20 30.293 -25.000 3.501 1.00 10.00 H new ATOM 0 HG1 THR A 20 28.199 -26.041 3.591 1.00 10.00 H new ATOM 0 HG21 THR A 20 28.965 -25.143 5.608 1.00 10.00 H new ATOM 0 HG22 THR A 20 29.911 -23.637 5.523 1.00 10.00 H new ATOM 0 HG23 THR A 20 28.163 -23.611 5.190 1.00 10.00 H new ATOM 311 N LEU A 21 29.288 -23.167 0.354 1.00 10.00 N ATOM 312 CA LEU A 21 29.727 -23.324 -1.036 1.00 10.00 C ATOM 313 C LEU A 21 30.758 -22.236 -1.430 1.00 10.00 C ATOM 314 O LEU A 21 30.751 -21.155 -0.829 1.00 10.00 O ATOM 315 CB LEU A 21 28.500 -23.230 -1.961 1.00 10.00 C ATOM 316 CG LEU A 21 27.439 -24.331 -1.785 1.00 10.00 C ATOM 317 CD1 LEU A 21 26.314 -24.100 -2.795 1.00 10.00 C ATOM 318 CD2 LEU A 21 28.004 -25.735 -2.017 1.00 10.00 C ATOM 0 H LEU A 21 28.326 -22.838 0.439 1.00 10.00 H new ATOM 0 HA LEU A 21 30.209 -24.296 -1.140 1.00 10.00 H new ATOM 0 HB2 LEU A 21 28.022 -22.263 -1.802 1.00 10.00 H new ATOM 0 HB3 LEU A 21 28.846 -23.248 -2.994 1.00 10.00 H new ATOM 0 HG LEU A 21 27.081 -24.275 -0.757 1.00 10.00 H new ATOM 0 HD11 LEU A 21 25.556 -24.875 -2.679 1.00 10.00 H new ATOM 0 HD12 LEU A 21 25.863 -23.123 -2.621 1.00 10.00 H new ATOM 0 HD13 LEU A 21 26.719 -24.137 -3.806 1.00 10.00 H new ATOM 0 HD21 LEU A 21 27.213 -26.473 -1.880 1.00 10.00 H new ATOM 0 HD22 LEU A 21 28.395 -25.807 -3.032 1.00 10.00 H new ATOM 0 HD23 LEU A 21 28.806 -25.927 -1.304 1.00 10.00 H new ATOM 330 N PRO A 22 31.628 -22.473 -2.438 1.00 10.00 N ATOM 331 CA PRO A 22 32.589 -21.473 -2.913 1.00 10.00 C ATOM 332 C PRO A 22 31.874 -20.181 -3.345 1.00 10.00 C ATOM 333 O PRO A 22 30.980 -20.212 -4.194 1.00 10.00 O ATOM 334 CB PRO A 22 33.347 -22.123 -4.080 1.00 10.00 C ATOM 335 CG PRO A 22 33.100 -23.620 -3.912 1.00 10.00 C ATOM 336 CD PRO A 22 31.740 -23.694 -3.222 1.00 10.00 C ATOM 0 HA PRO A 22 33.280 -21.180 -2.123 1.00 10.00 H new ATOM 0 HB2 PRO A 22 32.977 -21.765 -5.041 1.00 10.00 H new ATOM 0 HB3 PRO A 22 34.411 -21.890 -4.041 1.00 10.00 H new ATOM 0 HG2 PRO A 22 33.088 -24.133 -4.874 1.00 10.00 H new ATOM 0 HG3 PRO A 22 33.879 -24.088 -3.310 1.00 10.00 H new ATOM 0 HD2 PRO A 22 30.934 -23.765 -3.952 1.00 10.00 H new ATOM 0 HD3 PRO A 22 31.672 -24.576 -2.585 1.00 10.00 H new ATOM 344 N ASP A 23 32.248 -19.038 -2.768 1.00 10.00 N ATOM 345 CA ASP A 23 31.624 -17.739 -3.061 1.00 10.00 C ATOM 346 C ASP A 23 31.726 -17.343 -4.546 1.00 10.00 C ATOM 347 O ASP A 23 30.809 -16.728 -5.097 1.00 10.00 O ATOM 348 CB ASP A 23 32.242 -16.664 -2.159 1.00 10.00 C ATOM 349 CG ASP A 23 31.951 -16.931 -0.673 1.00 10.00 C ATOM 350 OD1 ASP A 23 30.773 -16.839 -0.254 1.00 10.00 O ATOM 351 OD2 ASP A 23 32.895 -17.242 0.089 1.00 10.00 O ATOM 0 H ASP A 23 32.998 -18.983 -2.079 1.00 10.00 H new ATOM 0 HA ASP A 23 30.558 -17.828 -2.850 1.00 10.00 H new ATOM 0 HB2 ASP A 23 33.320 -16.631 -2.318 1.00 10.00 H new ATOM 0 HB3 ASP A 23 31.849 -15.686 -2.437 1.00 10.00 H new ATOM 356 N GLU A 24 32.822 -17.702 -5.217 1.00 10.00 N ATOM 357 CA GLU A 24 33.011 -17.497 -6.660 1.00 10.00 C ATOM 358 C GLU A 24 32.052 -18.364 -7.501 1.00 10.00 C ATOM 359 O GLU A 24 31.515 -17.895 -8.503 1.00 10.00 O ATOM 360 CB GLU A 24 34.482 -17.702 -7.079 1.00 10.00 C ATOM 361 CG GLU A 24 35.146 -19.035 -6.689 1.00 10.00 C ATOM 362 CD GLU A 24 35.798 -18.976 -5.294 1.00 10.00 C ATOM 363 OE1 GLU A 24 35.078 -19.149 -4.283 1.00 10.00 O ATOM 364 OE2 GLU A 24 37.032 -18.756 -5.203 1.00 10.00 O ATOM 0 H GLU A 24 33.619 -18.152 -4.767 1.00 10.00 H new ATOM 0 HA GLU A 24 32.758 -16.457 -6.866 1.00 10.00 H new ATOM 0 HB2 GLU A 24 34.542 -17.599 -8.162 1.00 10.00 H new ATOM 0 HB3 GLU A 24 35.072 -16.892 -6.649 1.00 10.00 H new ATOM 0 HG2 GLU A 24 34.399 -19.829 -6.706 1.00 10.00 H new ATOM 0 HG3 GLU A 24 35.902 -19.293 -7.431 1.00 10.00 H new ATOM 371 N GLU A 25 31.790 -19.609 -7.084 1.00 10.00 N ATOM 372 CA GLU A 25 30.858 -20.526 -7.759 1.00 10.00 C ATOM 373 C GLU A 25 29.404 -20.054 -7.599 1.00 10.00 C ATOM 374 O GLU A 25 28.638 -20.064 -8.563 1.00 10.00 O ATOM 375 CB GLU A 25 31.056 -21.951 -7.214 1.00 10.00 C ATOM 376 CG GLU A 25 30.240 -23.002 -7.976 1.00 10.00 C ATOM 377 CD GLU A 25 30.583 -24.421 -7.483 1.00 10.00 C ATOM 378 OE1 GLU A 25 31.516 -25.052 -8.038 1.00 10.00 O ATOM 379 OE2 GLU A 25 29.915 -24.922 -6.546 1.00 10.00 O ATOM 0 H GLU A 25 32.225 -20.015 -6.256 1.00 10.00 H new ATOM 0 HA GLU A 25 31.072 -20.531 -8.828 1.00 10.00 H new ATOM 0 HB2 GLU A 25 32.113 -22.211 -7.267 1.00 10.00 H new ATOM 0 HB3 GLU A 25 30.775 -21.974 -6.161 1.00 10.00 H new ATOM 0 HG2 GLU A 25 29.175 -22.812 -7.840 1.00 10.00 H new ATOM 0 HG3 GLU A 25 30.444 -22.924 -9.044 1.00 10.00 H new ATOM 386 N VAL A 26 29.035 -19.593 -6.398 1.00 10.00 N ATOM 387 CA VAL A 26 27.705 -19.034 -6.091 1.00 10.00 C ATOM 388 C VAL A 26 27.414 -17.812 -6.972 1.00 10.00 C ATOM 389 O VAL A 26 26.316 -17.692 -7.518 1.00 10.00 O ATOM 390 CB VAL A 26 27.616 -18.702 -4.585 1.00 10.00 C ATOM 391 CG1 VAL A 26 26.394 -17.860 -4.208 1.00 10.00 C ATOM 392 CG2 VAL A 26 27.549 -19.995 -3.759 1.00 10.00 C ATOM 0 H VAL A 26 29.662 -19.596 -5.594 1.00 10.00 H new ATOM 0 HA VAL A 26 26.938 -19.775 -6.317 1.00 10.00 H new ATOM 0 HB VAL A 26 28.513 -18.122 -4.367 1.00 10.00 H new ATOM 0 HG11 VAL A 26 26.401 -17.668 -3.135 1.00 10.00 H new ATOM 0 HG12 VAL A 26 26.425 -16.913 -4.746 1.00 10.00 H new ATOM 0 HG13 VAL A 26 25.485 -18.399 -4.474 1.00 10.00 H new ATOM 0 HG21 VAL A 26 27.487 -19.747 -2.699 1.00 10.00 H new ATOM 0 HG22 VAL A 26 26.668 -20.568 -4.050 1.00 10.00 H new ATOM 0 HG23 VAL A 26 28.444 -20.589 -3.940 1.00 10.00 H new ATOM 402 N ASP A 27 28.400 -16.929 -7.168 1.00 10.00 N ATOM 403 CA ASP A 27 28.265 -15.756 -8.043 1.00 10.00 C ATOM 404 C ASP A 27 28.054 -16.139 -9.523 1.00 10.00 C ATOM 405 O ASP A 27 27.300 -15.465 -10.227 1.00 10.00 O ATOM 406 CB ASP A 27 29.488 -14.849 -7.873 1.00 10.00 C ATOM 407 CG ASP A 27 29.346 -13.538 -8.665 1.00 10.00 C ATOM 408 OD1 ASP A 27 28.501 -12.692 -8.285 1.00 10.00 O ATOM 409 OD2 ASP A 27 30.099 -13.336 -9.648 1.00 10.00 O ATOM 0 H ASP A 27 29.315 -17.007 -6.725 1.00 10.00 H new ATOM 0 HA ASP A 27 27.368 -15.215 -7.742 1.00 10.00 H new ATOM 0 HB2 ASP A 27 29.627 -14.621 -6.816 1.00 10.00 H new ATOM 0 HB3 ASP A 27 30.381 -15.378 -8.205 1.00 10.00 H new ATOM 414 N SER A 28 28.659 -17.237 -10.000 1.00 10.00 N ATOM 415 CA SER A 28 28.467 -17.718 -11.379 1.00 10.00 C ATOM 416 C SER A 28 27.006 -18.085 -11.670 1.00 10.00 C ATOM 417 O SER A 28 26.529 -17.832 -12.776 1.00 10.00 O ATOM 418 CB SER A 28 29.359 -18.923 -11.701 1.00 10.00 C ATOM 419 OG SER A 28 30.731 -18.563 -11.650 1.00 10.00 O ATOM 0 H SER A 28 29.292 -17.814 -9.446 1.00 10.00 H new ATOM 0 HA SER A 28 28.754 -16.884 -12.020 1.00 10.00 H new ATOM 0 HB2 SER A 28 29.163 -19.726 -10.991 1.00 10.00 H new ATOM 0 HB3 SER A 28 29.116 -19.307 -12.692 1.00 10.00 H new ATOM 0 HG SER A 28 30.982 -18.360 -10.725 1.00 10.00 H new ATOM 425 N ILE A 29 26.264 -18.632 -10.695 1.00 10.00 N ATOM 426 CA ILE A 29 24.842 -18.964 -10.875 1.00 10.00 C ATOM 427 C ILE A 29 24.005 -17.696 -11.105 1.00 10.00 C ATOM 428 O ILE A 29 23.082 -17.692 -11.921 1.00 10.00 O ATOM 429 CB ILE A 29 24.272 -19.781 -9.692 1.00 10.00 C ATOM 430 CG1 ILE A 29 25.221 -20.875 -9.152 1.00 10.00 C ATOM 431 CG2 ILE A 29 22.931 -20.407 -10.118 1.00 10.00 C ATOM 432 CD1 ILE A 29 25.689 -21.921 -10.175 1.00 10.00 C ATOM 0 H ILE A 29 26.628 -18.855 -9.769 1.00 10.00 H new ATOM 0 HA ILE A 29 24.778 -19.593 -11.763 1.00 10.00 H new ATOM 0 HB ILE A 29 24.139 -19.082 -8.866 1.00 10.00 H new ATOM 0 HG12 ILE A 29 26.101 -20.390 -8.729 1.00 10.00 H new ATOM 0 HG13 ILE A 29 24.719 -21.393 -8.335 1.00 10.00 H new ATOM 0 HG21 ILE A 29 22.520 -20.986 -9.291 1.00 10.00 H new ATOM 0 HG22 ILE A 29 22.231 -19.617 -10.391 1.00 10.00 H new ATOM 0 HG23 ILE A 29 23.091 -21.062 -10.974 1.00 10.00 H new ATOM 0 HD11 ILE A 29 26.349 -22.638 -9.687 1.00 10.00 H new ATOM 0 HD12 ILE A 29 24.824 -22.444 -10.583 1.00 10.00 H new ATOM 0 HD13 ILE A 29 26.227 -21.425 -10.983 1.00 10.00 H new ATOM 444 N LEU A 30 24.346 -16.583 -10.444 1.00 10.00 N ATOM 445 CA LEU A 30 23.654 -15.303 -10.647 1.00 10.00 C ATOM 446 C LEU A 30 23.830 -14.764 -12.079 1.00 10.00 C ATOM 447 O LEU A 30 22.928 -14.115 -12.610 1.00 10.00 O ATOM 448 CB LEU A 30 24.102 -14.261 -9.607 1.00 10.00 C ATOM 449 CG LEU A 30 23.914 -14.681 -8.138 1.00 10.00 C ATOM 450 CD1 LEU A 30 24.203 -13.485 -7.232 1.00 10.00 C ATOM 451 CD2 LEU A 30 22.496 -15.171 -7.846 1.00 10.00 C ATOM 0 H LEU A 30 25.102 -16.543 -9.760 1.00 10.00 H new ATOM 0 HA LEU A 30 22.590 -15.492 -10.506 1.00 10.00 H new ATOM 0 HB2 LEU A 30 25.156 -14.036 -9.772 1.00 10.00 H new ATOM 0 HB3 LEU A 30 23.548 -13.338 -9.778 1.00 10.00 H new ATOM 0 HG LEU A 30 24.604 -15.503 -7.947 1.00 10.00 H new ATOM 0 HD11 LEU A 30 24.071 -13.777 -6.190 1.00 10.00 H new ATOM 0 HD12 LEU A 30 25.228 -13.150 -7.388 1.00 10.00 H new ATOM 0 HD13 LEU A 30 23.516 -12.673 -7.471 1.00 10.00 H new ATOM 0 HD21 LEU A 30 22.418 -15.455 -6.796 1.00 10.00 H new ATOM 0 HD22 LEU A 30 21.784 -14.374 -8.060 1.00 10.00 H new ATOM 0 HD23 LEU A 30 22.273 -16.035 -8.473 1.00 10.00 H new ATOM 463 N ALA A 31 24.961 -15.075 -12.720 1.00 10.00 N ATOM 464 CA ALA A 31 25.268 -14.710 -14.104 1.00 10.00 C ATOM 465 C ALA A 31 24.637 -15.659 -15.155 1.00 10.00 C ATOM 466 O ALA A 31 24.752 -15.399 -16.356 1.00 10.00 O ATOM 467 CB ALA A 31 26.795 -14.661 -14.247 1.00 10.00 C ATOM 0 H ALA A 31 25.711 -15.604 -12.275 1.00 10.00 H new ATOM 0 HA ALA A 31 24.824 -13.736 -14.309 1.00 10.00 H new ATOM 0 HB1 ALA A 31 27.056 -14.391 -15.270 1.00 10.00 H new ATOM 0 HB2 ALA A 31 27.201 -13.918 -13.561 1.00 10.00 H new ATOM 0 HB3 ALA A 31 27.214 -15.639 -14.012 1.00 10.00 H new ATOM 473 N GLU A 32 23.981 -16.750 -14.733 1.00 10.00 N ATOM 474 CA GLU A 32 23.366 -17.757 -15.622 1.00 10.00 C ATOM 475 C GLU A 32 21.861 -18.000 -15.381 1.00 10.00 C ATOM 476 O GLU A 32 21.154 -18.371 -16.320 1.00 10.00 O ATOM 477 CB GLU A 32 24.127 -19.090 -15.503 1.00 10.00 C ATOM 478 CG GLU A 32 25.549 -19.022 -16.077 1.00 10.00 C ATOM 479 CD GLU A 32 26.201 -20.419 -16.100 1.00 10.00 C ATOM 480 OE1 GLU A 32 26.048 -21.146 -17.113 1.00 10.00 O ATOM 481 OE2 GLU A 32 26.877 -20.805 -15.115 1.00 10.00 O ATOM 0 H GLU A 32 23.858 -16.965 -13.743 1.00 10.00 H new ATOM 0 HA GLU A 32 23.444 -17.345 -16.628 1.00 10.00 H new ATOM 0 HB2 GLU A 32 24.178 -19.380 -14.454 1.00 10.00 H new ATOM 0 HB3 GLU A 32 23.568 -19.869 -16.022 1.00 10.00 H new ATOM 0 HG2 GLU A 32 25.518 -18.614 -17.087 1.00 10.00 H new ATOM 0 HG3 GLU A 32 26.155 -18.343 -15.477 1.00 10.00 H new ATOM 488 N ASP A 33 21.353 -17.789 -14.161 1.00 10.00 N ATOM 489 CA ASP A 33 19.935 -17.987 -13.802 1.00 10.00 C ATOM 490 C ASP A 33 19.366 -16.926 -12.836 1.00 10.00 C ATOM 491 O ASP A 33 18.163 -16.662 -12.857 1.00 10.00 O ATOM 492 CB ASP A 33 19.761 -19.389 -13.195 1.00 10.00 C ATOM 493 CG ASP A 33 18.300 -19.871 -13.261 1.00 10.00 C ATOM 494 OD1 ASP A 33 17.753 -20.003 -14.383 1.00 10.00 O ATOM 495 OD2 ASP A 33 17.704 -20.164 -12.199 1.00 10.00 O ATOM 0 H ASP A 33 21.923 -17.470 -13.378 1.00 10.00 H new ATOM 0 HA ASP A 33 19.366 -17.880 -14.726 1.00 10.00 H new ATOM 0 HB2 ASP A 33 20.400 -20.095 -13.726 1.00 10.00 H new ATOM 0 HB3 ASP A 33 20.092 -19.378 -12.157 1.00 10.00 H new ATOM 500 N GLY A 34 20.211 -16.294 -12.009 1.00 10.00 N ATOM 501 CA GLY A 34 19.806 -15.230 -11.072 1.00 10.00 C ATOM 502 C GLY A 34 19.250 -15.702 -9.718 1.00 10.00 C ATOM 503 O GLY A 34 18.862 -14.870 -8.897 1.00 10.00 O ATOM 0 H GLY A 34 21.207 -16.508 -11.970 1.00 10.00 H new ATOM 0 HA2 GLY A 34 20.668 -14.590 -10.885 1.00 10.00 H new ATOM 0 HA3 GLY A 34 19.050 -14.613 -11.558 1.00 10.00 H new ATOM 507 N GLU A 35 19.199 -17.012 -9.465 1.00 10.00 N ATOM 508 CA GLU A 35 18.683 -17.616 -8.224 1.00 10.00 C ATOM 509 C GLU A 35 19.191 -19.058 -8.028 1.00 10.00 C ATOM 510 O GLU A 35 19.704 -19.677 -8.963 1.00 10.00 O ATOM 511 CB GLU A 35 17.136 -17.597 -8.218 1.00 10.00 C ATOM 512 CG GLU A 35 16.486 -18.329 -9.401 1.00 10.00 C ATOM 513 CD GLU A 35 14.950 -18.291 -9.298 1.00 10.00 C ATOM 514 OE1 GLU A 35 14.361 -19.175 -8.629 1.00 10.00 O ATOM 515 OE2 GLU A 35 14.315 -17.385 -9.893 1.00 10.00 O ATOM 0 H GLU A 35 19.525 -17.707 -10.136 1.00 10.00 H new ATOM 0 HA GLU A 35 19.057 -17.017 -7.394 1.00 10.00 H new ATOM 0 HB2 GLU A 35 16.783 -18.047 -7.290 1.00 10.00 H new ATOM 0 HB3 GLU A 35 16.798 -16.561 -8.218 1.00 10.00 H new ATOM 0 HG2 GLU A 35 16.803 -17.868 -10.337 1.00 10.00 H new ATOM 0 HG3 GLU A 35 16.827 -19.364 -9.424 1.00 10.00 H new ATOM 522 N ILE A 36 19.037 -19.598 -6.812 1.00 10.00 N ATOM 523 CA ILE A 36 19.437 -20.962 -6.432 1.00 10.00 C ATOM 524 C ILE A 36 18.282 -21.677 -5.712 1.00 10.00 C ATOM 525 O ILE A 36 17.657 -21.130 -4.799 1.00 10.00 O ATOM 526 CB ILE A 36 20.713 -20.924 -5.552 1.00 10.00 C ATOM 527 CG1 ILE A 36 21.902 -20.309 -6.329 1.00 10.00 C ATOM 528 CG2 ILE A 36 21.099 -22.333 -5.055 1.00 10.00 C ATOM 529 CD1 ILE A 36 23.125 -20.007 -5.463 1.00 10.00 C ATOM 0 H ILE A 36 18.617 -19.082 -6.039 1.00 10.00 H new ATOM 0 HA ILE A 36 19.669 -21.527 -7.335 1.00 10.00 H new ATOM 0 HB ILE A 36 20.487 -20.299 -4.688 1.00 10.00 H new ATOM 0 HG12 ILE A 36 22.194 -20.993 -7.125 1.00 10.00 H new ATOM 0 HG13 ILE A 36 21.572 -19.387 -6.807 1.00 10.00 H new ATOM 0 HG21 ILE A 36 21.998 -22.269 -4.441 1.00 10.00 H new ATOM 0 HG22 ILE A 36 20.283 -22.746 -4.462 1.00 10.00 H new ATOM 0 HG23 ILE A 36 21.289 -22.981 -5.910 1.00 10.00 H new ATOM 0 HD11 ILE A 36 23.913 -19.579 -6.083 1.00 10.00 H new ATOM 0 HD12 ILE A 36 22.852 -19.298 -4.682 1.00 10.00 H new ATOM 0 HD13 ILE A 36 23.484 -20.929 -5.006 1.00 10.00 H new ATOM 541 N ASP A 37 18.038 -22.930 -6.104 1.00 10.00 N ATOM 542 CA ASP A 37 17.063 -23.850 -5.508 1.00 10.00 C ATOM 543 C ASP A 37 17.802 -24.742 -4.494 1.00 10.00 C ATOM 544 O ASP A 37 18.494 -25.695 -4.866 1.00 10.00 O ATOM 545 CB ASP A 37 16.387 -24.669 -6.621 1.00 10.00 C ATOM 546 CG ASP A 37 15.487 -25.800 -6.090 1.00 10.00 C ATOM 547 OD1 ASP A 37 14.771 -25.600 -5.079 1.00 10.00 O ATOM 548 OD2 ASP A 37 15.465 -26.890 -6.707 1.00 10.00 O ATOM 0 H ASP A 37 18.540 -23.353 -6.885 1.00 10.00 H new ATOM 0 HA ASP A 37 16.276 -23.309 -4.982 1.00 10.00 H new ATOM 0 HB2 ASP A 37 15.790 -24.001 -7.241 1.00 10.00 H new ATOM 0 HB3 ASP A 37 17.156 -25.098 -7.264 1.00 10.00 H new ATOM 553 N MET A 38 17.688 -24.404 -3.210 1.00 10.00 N ATOM 554 CA MET A 38 18.353 -25.090 -2.099 1.00 10.00 C ATOM 555 C MET A 38 17.502 -26.210 -1.498 1.00 10.00 C ATOM 556 O MET A 38 16.270 -26.178 -1.528 1.00 10.00 O ATOM 557 CB MET A 38 18.731 -24.072 -1.009 1.00 10.00 C ATOM 558 CG MET A 38 20.175 -23.606 -1.182 1.00 10.00 C ATOM 559 SD MET A 38 21.386 -24.885 -0.737 1.00 10.00 S ATOM 560 CE MET A 38 22.722 -24.481 -1.891 1.00 10.00 C ATOM 0 H MET A 38 17.112 -23.620 -2.903 1.00 10.00 H new ATOM 0 HA MET A 38 19.251 -25.557 -2.502 1.00 10.00 H new ATOM 0 HB2 MET A 38 18.059 -23.215 -1.056 1.00 10.00 H new ATOM 0 HB3 MET A 38 18.605 -24.522 -0.024 1.00 10.00 H new ATOM 0 HG2 MET A 38 20.334 -23.307 -2.218 1.00 10.00 H new ATOM 0 HG3 MET A 38 20.343 -22.723 -0.566 1.00 10.00 H new ATOM 0 HE1 MET A 38 23.684 -24.640 -1.404 1.00 10.00 H new ATOM 0 HE2 MET A 38 22.650 -25.122 -2.770 1.00 10.00 H new ATOM 0 HE3 MET A 38 22.637 -23.438 -2.195 1.00 10.00 H new ATOM 570 N HIS A 39 18.198 -27.191 -0.922 1.00 10.00 N ATOM 571 CA HIS A 39 17.627 -28.368 -0.272 1.00 10.00 C ATOM 572 C HIS A 39 18.086 -28.413 1.193 1.00 10.00 C ATOM 573 O HIS A 39 19.286 -28.363 1.477 1.00 10.00 O ATOM 574 CB HIS A 39 18.070 -29.632 -1.026 1.00 10.00 C ATOM 575 CG HIS A 39 17.647 -29.675 -2.475 1.00 10.00 C ATOM 576 ND1 HIS A 39 18.310 -29.103 -3.540 1.00 10.00 N ATOM 577 CD2 HIS A 39 16.550 -30.317 -2.985 1.00 10.00 C ATOM 578 CE1 HIS A 39 17.627 -29.384 -4.662 1.00 10.00 C ATOM 579 NE2 HIS A 39 16.552 -30.140 -4.376 1.00 10.00 N ATOM 0 H HIS A 39 19.218 -27.185 -0.895 1.00 10.00 H new ATOM 0 HA HIS A 39 16.538 -28.317 -0.292 1.00 10.00 H new ATOM 0 HB2 HIS A 39 19.156 -29.709 -0.975 1.00 10.00 H new ATOM 0 HB3 HIS A 39 17.664 -30.506 -0.516 1.00 10.00 H new ATOM 0 HD2 HIS A 39 15.813 -30.864 -2.416 1.00 10.00 H new ATOM 0 HE1 HIS A 39 17.902 -29.051 -5.652 1.00 10.00 H new ATOM 0 HE2 HIS A 39 15.872 -30.511 -5.040 1.00 10.00 H new ATOM 587 N CYS A 40 17.126 -28.493 2.115 1.00 10.00 N ATOM 588 CA CYS A 40 17.323 -28.552 3.559 1.00 10.00 C ATOM 589 C CYS A 40 18.332 -29.645 3.956 1.00 10.00 C ATOM 590 O CYS A 40 18.115 -30.830 3.699 1.00 10.00 O ATOM 591 CB CYS A 40 15.932 -28.760 4.174 1.00 10.00 C ATOM 592 SG CYS A 40 15.987 -28.838 5.981 1.00 10.00 S ATOM 0 H CYS A 40 16.139 -28.520 1.858 1.00 10.00 H new ATOM 0 HA CYS A 40 17.765 -27.631 3.938 1.00 10.00 H new ATOM 0 HB2 CYS A 40 15.276 -27.946 3.867 1.00 10.00 H new ATOM 0 HB3 CYS A 40 15.499 -29.682 3.785 1.00 10.00 H new ATOM 0 HG CYS A 40 15.104 -29.693 6.406 1.00 10.00 H new ATOM 597 N ASP A 41 19.435 -29.258 4.600 1.00 10.00 N ATOM 598 CA ASP A 41 20.470 -30.194 5.069 1.00 10.00 C ATOM 599 C ASP A 41 19.946 -31.175 6.144 1.00 10.00 C ATOM 600 O ASP A 41 20.572 -32.199 6.427 1.00 10.00 O ATOM 601 CB ASP A 41 21.659 -29.376 5.597 1.00 10.00 C ATOM 602 CG ASP A 41 22.873 -30.253 5.954 1.00 10.00 C ATOM 603 OD1 ASP A 41 23.450 -30.890 5.040 1.00 10.00 O ATOM 604 OD2 ASP A 41 23.283 -30.274 7.140 1.00 10.00 O ATOM 0 H ASP A 41 19.640 -28.282 4.814 1.00 10.00 H new ATOM 0 HA ASP A 41 20.782 -30.816 4.230 1.00 10.00 H new ATOM 0 HB2 ASP A 41 21.954 -28.644 4.845 1.00 10.00 H new ATOM 0 HB3 ASP A 41 21.347 -28.818 6.480 1.00 10.00 H new ATOM 609 N TYR A 42 18.787 -30.866 6.735 1.00 10.00 N ATOM 610 CA TYR A 42 18.137 -31.628 7.794 1.00 10.00 C ATOM 611 C TYR A 42 17.125 -32.676 7.280 1.00 10.00 C ATOM 612 O TYR A 42 17.071 -33.774 7.843 1.00 10.00 O ATOM 613 CB TYR A 42 17.481 -30.615 8.738 1.00 10.00 C ATOM 614 CG TYR A 42 18.465 -29.676 9.427 1.00 10.00 C ATOM 615 CD1 TYR A 42 18.878 -28.463 8.818 1.00 10.00 C ATOM 616 CD2 TYR A 42 19.004 -30.051 10.674 1.00 10.00 C ATOM 617 CE1 TYR A 42 19.860 -27.670 9.447 1.00 10.00 C ATOM 618 CE2 TYR A 42 19.953 -29.235 11.317 1.00 10.00 C ATOM 619 CZ TYR A 42 20.390 -28.044 10.699 1.00 10.00 C ATOM 620 OH TYR A 42 21.310 -27.245 11.307 1.00 10.00 O ATOM 0 H TYR A 42 18.255 -30.037 6.471 1.00 10.00 H new ATOM 0 HA TYR A 42 18.887 -32.223 8.315 1.00 10.00 H new ATOM 0 HB2 TYR A 42 16.763 -30.020 8.173 1.00 10.00 H new ATOM 0 HB3 TYR A 42 16.918 -31.156 9.499 1.00 10.00 H new ATOM 0 HD1 TYR A 42 18.444 -28.149 7.880 1.00 10.00 H new ATOM 0 HD2 TYR A 42 18.686 -30.972 11.140 1.00 10.00 H new ATOM 0 HE1 TYR A 42 20.209 -26.768 8.966 1.00 10.00 H new ATOM 0 HE2 TYR A 42 20.346 -29.520 12.282 1.00 10.00 H new ATOM 0 HH TYR A 42 21.574 -27.643 12.163 1.00 10.00 H new ATOM 630 N CYS A 43 16.344 -32.371 6.230 1.00 10.00 N ATOM 631 CA CYS A 43 15.340 -33.286 5.646 1.00 10.00 C ATOM 632 C CYS A 43 15.185 -33.305 4.101 1.00 10.00 C ATOM 633 O CYS A 43 14.514 -34.197 3.571 1.00 10.00 O ATOM 634 CB CYS A 43 13.983 -32.997 6.299 1.00 10.00 C ATOM 635 SG CYS A 43 13.307 -31.419 5.703 1.00 10.00 S ATOM 0 H CYS A 43 16.391 -31.470 5.754 1.00 10.00 H new ATOM 0 HA CYS A 43 15.723 -34.283 5.864 1.00 10.00 H new ATOM 0 HB2 CYS A 43 13.286 -33.805 6.075 1.00 10.00 H new ATOM 0 HB3 CYS A 43 14.095 -32.964 7.383 1.00 10.00 H new ATOM 0 HG CYS A 43 12.158 -31.198 6.269 1.00 10.00 H new ATOM 640 N GLY A 44 15.791 -32.369 3.363 1.00 10.00 N ATOM 641 CA GLY A 44 15.743 -32.284 1.893 1.00 10.00 C ATOM 642 C GLY A 44 14.706 -31.310 1.305 1.00 10.00 C ATOM 643 O GLY A 44 14.701 -31.100 0.091 1.00 10.00 O ATOM 0 H GLY A 44 16.347 -31.624 3.782 1.00 10.00 H new ATOM 0 HA2 GLY A 44 16.730 -31.993 1.534 1.00 10.00 H new ATOM 0 HA3 GLY A 44 15.541 -33.280 1.498 1.00 10.00 H new ATOM 647 N ASN A 45 13.839 -30.711 2.131 1.00 10.00 N ATOM 648 CA ASN A 45 12.800 -29.745 1.733 1.00 10.00 C ATOM 649 C ASN A 45 13.356 -28.555 0.909 1.00 10.00 C ATOM 650 O ASN A 45 14.474 -28.095 1.146 1.00 10.00 O ATOM 651 CB ASN A 45 12.099 -29.284 3.023 1.00 10.00 C ATOM 652 CG ASN A 45 10.908 -28.366 2.801 1.00 10.00 C ATOM 653 OD1 ASN A 45 10.234 -28.400 1.779 1.00 10.00 O ATOM 654 ND2 ASN A 45 10.597 -27.533 3.766 1.00 10.00 N ATOM 0 H ASN A 45 13.840 -30.891 3.135 1.00 10.00 H new ATOM 0 HA ASN A 45 12.090 -30.225 1.060 1.00 10.00 H new ATOM 0 HB2 ASN A 45 11.766 -30.163 3.574 1.00 10.00 H new ATOM 0 HB3 ASN A 45 12.825 -28.770 3.652 1.00 10.00 H new ATOM 0 HD21 ASN A 45 9.793 -26.913 3.665 1.00 10.00 H new ATOM 0 HD22 ASN A 45 11.159 -27.505 4.617 1.00 10.00 H new ATOM 661 N HIS A 46 12.578 -28.038 -0.047 1.00 10.00 N ATOM 662 CA HIS A 46 12.981 -26.945 -0.938 1.00 10.00 C ATOM 663 C HIS A 46 12.812 -25.539 -0.335 1.00 10.00 C ATOM 664 O HIS A 46 11.812 -25.242 0.324 1.00 10.00 O ATOM 665 CB HIS A 46 12.136 -27.017 -2.218 1.00 10.00 C ATOM 666 CG HIS A 46 12.551 -28.111 -3.165 1.00 10.00 C ATOM 667 ND1 HIS A 46 13.440 -27.982 -4.208 1.00 10.00 N ATOM 668 CD2 HIS A 46 12.088 -29.400 -3.185 1.00 10.00 C ATOM 669 CE1 HIS A 46 13.515 -29.163 -4.842 1.00 10.00 C ATOM 670 NE2 HIS A 46 12.704 -30.065 -4.256 1.00 10.00 N ATOM 0 H HIS A 46 11.632 -28.374 -0.227 1.00 10.00 H new ATOM 0 HA HIS A 46 14.046 -27.083 -1.127 1.00 10.00 H new ATOM 0 HB2 HIS A 46 11.092 -27.165 -1.944 1.00 10.00 H new ATOM 0 HB3 HIS A 46 12.197 -26.060 -2.736 1.00 10.00 H new ATOM 0 HD1 HIS A 46 13.953 -27.136 -4.456 1.00 10.00 H new ATOM 0 HD2 HIS A 46 11.374 -29.829 -2.497 1.00 10.00 H new ATOM 0 HE1 HIS A 46 14.138 -29.362 -5.701 1.00 10.00 H new ATOM 678 N TYR A 47 13.763 -24.654 -0.651 1.00 10.00 N ATOM 679 CA TYR A 47 13.792 -23.230 -0.307 1.00 10.00 C ATOM 680 C TYR A 47 14.551 -22.494 -1.421 1.00 10.00 C ATOM 681 O TYR A 47 15.632 -22.925 -1.827 1.00 10.00 O ATOM 682 CB TYR A 47 14.480 -23.003 1.051 1.00 10.00 C ATOM 683 CG TYR A 47 13.584 -23.214 2.260 1.00 10.00 C ATOM 684 CD1 TYR A 47 12.796 -22.149 2.744 1.00 10.00 C ATOM 685 CD2 TYR A 47 13.543 -24.463 2.911 1.00 10.00 C ATOM 686 CE1 TYR A 47 11.982 -22.328 3.881 1.00 10.00 C ATOM 687 CE2 TYR A 47 12.746 -24.641 4.058 1.00 10.00 C ATOM 688 CZ TYR A 47 11.960 -23.575 4.544 1.00 10.00 C ATOM 689 OH TYR A 47 11.178 -23.757 5.644 1.00 10.00 O ATOM 0 H TYR A 47 14.585 -24.931 -1.188 1.00 10.00 H new ATOM 0 HA TYR A 47 12.774 -22.849 -0.221 1.00 10.00 H new ATOM 0 HB2 TYR A 47 15.334 -23.676 1.127 1.00 10.00 H new ATOM 0 HB3 TYR A 47 14.872 -21.986 1.079 1.00 10.00 H new ATOM 0 HD1 TYR A 47 12.816 -21.193 2.242 1.00 10.00 H new ATOM 0 HD2 TYR A 47 14.126 -25.288 2.528 1.00 10.00 H new ATOM 0 HE1 TYR A 47 11.375 -21.512 4.245 1.00 10.00 H new ATOM 0 HE2 TYR A 47 12.736 -25.594 4.566 1.00 10.00 H new ATOM 0 HH TYR A 47 11.746 -23.881 6.433 1.00 10.00 H new ATOM 699 N LEU A 48 13.995 -21.393 -1.928 1.00 10.00 N ATOM 700 CA LEU A 48 14.582 -20.609 -3.022 1.00 10.00 C ATOM 701 C LEU A 48 15.266 -19.325 -2.529 1.00 10.00 C ATOM 702 O LEU A 48 14.782 -18.675 -1.597 1.00 10.00 O ATOM 703 CB LEU A 48 13.540 -20.352 -4.133 1.00 10.00 C ATOM 704 CG LEU A 48 12.502 -19.231 -3.903 1.00 10.00 C ATOM 705 CD1 LEU A 48 11.619 -19.106 -5.145 1.00 10.00 C ATOM 706 CD2 LEU A 48 11.581 -19.476 -2.704 1.00 10.00 C ATOM 0 H LEU A 48 13.112 -21.013 -1.587 1.00 10.00 H new ATOM 0 HA LEU A 48 15.382 -21.204 -3.463 1.00 10.00 H new ATOM 0 HB2 LEU A 48 14.080 -20.125 -5.052 1.00 10.00 H new ATOM 0 HB3 LEU A 48 12.997 -21.281 -4.304 1.00 10.00 H new ATOM 0 HG LEU A 48 13.074 -18.325 -3.702 1.00 10.00 H new ATOM 0 HD11 LEU A 48 10.883 -18.317 -4.991 1.00 10.00 H new ATOM 0 HD12 LEU A 48 12.238 -18.861 -6.008 1.00 10.00 H new ATOM 0 HD13 LEU A 48 11.105 -20.051 -5.323 1.00 10.00 H new ATOM 0 HD21 LEU A 48 10.881 -18.646 -2.608 1.00 10.00 H new ATOM 0 HD22 LEU A 48 11.027 -20.403 -2.854 1.00 10.00 H new ATOM 0 HD23 LEU A 48 12.179 -19.553 -1.796 1.00 10.00 H new ATOM 718 N PHE A 49 16.385 -18.958 -3.155 1.00 10.00 N ATOM 719 CA PHE A 49 17.183 -17.769 -2.828 1.00 10.00 C ATOM 720 C PHE A 49 17.482 -16.971 -4.101 1.00 10.00 C ATOM 721 O PHE A 49 17.998 -17.518 -5.075 1.00 10.00 O ATOM 722 CB PHE A 49 18.472 -18.198 -2.115 1.00 10.00 C ATOM 723 CG PHE A 49 18.245 -18.826 -0.755 1.00 10.00 C ATOM 724 CD1 PHE A 49 18.213 -18.012 0.392 1.00 10.00 C ATOM 725 CD2 PHE A 49 18.045 -20.214 -0.633 1.00 10.00 C ATOM 726 CE1 PHE A 49 17.992 -18.581 1.656 1.00 10.00 C ATOM 727 CE2 PHE A 49 17.811 -20.782 0.632 1.00 10.00 C ATOM 728 CZ PHE A 49 17.791 -19.967 1.775 1.00 10.00 C ATOM 0 H PHE A 49 16.776 -19.495 -3.929 1.00 10.00 H new ATOM 0 HA PHE A 49 16.621 -17.120 -2.156 1.00 10.00 H new ATOM 0 HB2 PHE A 49 19.005 -18.908 -2.747 1.00 10.00 H new ATOM 0 HB3 PHE A 49 19.117 -17.327 -1.999 1.00 10.00 H new ATOM 0 HD1 PHE A 49 18.359 -16.946 0.300 1.00 10.00 H new ATOM 0 HD2 PHE A 49 18.071 -20.843 -1.511 1.00 10.00 H new ATOM 0 HE1 PHE A 49 17.976 -17.955 2.536 1.00 10.00 H new ATOM 0 HE2 PHE A 49 17.647 -21.845 0.724 1.00 10.00 H new ATOM 0 HZ PHE A 49 17.621 -20.406 2.747 1.00 10.00 H new ATOM 738 N ASN A 50 17.148 -15.679 -4.097 1.00 10.00 N ATOM 739 CA ASN A 50 17.326 -14.771 -5.239 1.00 10.00 C ATOM 740 C ASN A 50 18.693 -14.069 -5.186 1.00 10.00 C ATOM 741 O ASN A 50 19.390 -14.142 -4.176 1.00 10.00 O ATOM 742 CB ASN A 50 16.193 -13.725 -5.221 1.00 10.00 C ATOM 743 CG ASN A 50 14.800 -14.334 -5.174 1.00 10.00 C ATOM 744 OD1 ASN A 50 14.207 -14.672 -6.189 1.00 10.00 O ATOM 745 ND2 ASN A 50 14.238 -14.500 -3.998 1.00 10.00 N ATOM 0 H ASN A 50 16.737 -15.222 -3.283 1.00 10.00 H new ATOM 0 HA ASN A 50 17.289 -15.350 -6.161 1.00 10.00 H new ATOM 0 HB2 ASN A 50 16.325 -13.074 -4.357 1.00 10.00 H new ATOM 0 HB3 ASN A 50 16.276 -13.097 -6.108 1.00 10.00 H new ATOM 0 HD21 ASN A 50 13.307 -14.911 -3.931 1.00 10.00 H new ATOM 0 HD22 ASN A 50 14.733 -14.218 -3.152 1.00 10.00 H new ATOM 752 N ALA A 51 19.066 -13.328 -6.233 1.00 10.00 N ATOM 753 CA ALA A 51 20.320 -12.564 -6.263 1.00 10.00 C ATOM 754 C ALA A 51 20.439 -11.597 -5.066 1.00 10.00 C ATOM 755 O ALA A 51 21.506 -11.473 -4.465 1.00 10.00 O ATOM 756 CB ALA A 51 20.399 -11.814 -7.599 1.00 10.00 C ATOM 0 H ALA A 51 18.510 -13.240 -7.083 1.00 10.00 H new ATOM 0 HA ALA A 51 21.160 -13.253 -6.176 1.00 10.00 H new ATOM 0 HB1 ALA A 51 21.325 -11.240 -7.640 1.00 10.00 H new ATOM 0 HB2 ALA A 51 20.380 -12.531 -8.420 1.00 10.00 H new ATOM 0 HB3 ALA A 51 19.549 -11.138 -7.687 1.00 10.00 H new ATOM 762 N MET A 52 19.328 -10.953 -4.688 1.00 10.00 N ATOM 763 CA MET A 52 19.231 -10.034 -3.548 1.00 10.00 C ATOM 764 C MET A 52 19.458 -10.748 -2.203 1.00 10.00 C ATOM 765 O MET A 52 20.110 -10.202 -1.314 1.00 10.00 O ATOM 766 CB MET A 52 17.852 -9.346 -3.539 1.00 10.00 C ATOM 767 CG MET A 52 17.510 -8.605 -4.841 1.00 10.00 C ATOM 768 SD MET A 52 16.920 -9.651 -6.209 1.00 10.00 S ATOM 769 CE MET A 52 16.782 -8.396 -7.510 1.00 10.00 C ATOM 0 H MET A 52 18.443 -11.061 -5.184 1.00 10.00 H new ATOM 0 HA MET A 52 20.019 -9.290 -3.667 1.00 10.00 H new ATOM 0 HB2 MET A 52 17.085 -10.097 -3.349 1.00 10.00 H new ATOM 0 HB3 MET A 52 17.817 -8.638 -2.711 1.00 10.00 H new ATOM 0 HG2 MET A 52 16.747 -7.858 -4.623 1.00 10.00 H new ATOM 0 HG3 MET A 52 18.397 -8.067 -5.175 1.00 10.00 H new ATOM 0 HE1 MET A 52 16.430 -8.863 -8.430 1.00 10.00 H new ATOM 0 HE2 MET A 52 16.075 -7.627 -7.200 1.00 10.00 H new ATOM 0 HE3 MET A 52 17.758 -7.943 -7.684 1.00 10.00 H new ATOM 779 N ASP A 53 18.956 -11.980 -2.060 1.00 10.00 N ATOM 780 CA ASP A 53 19.139 -12.809 -0.862 1.00 10.00 C ATOM 781 C ASP A 53 20.585 -13.322 -0.764 1.00 10.00 C ATOM 782 O ASP A 53 21.239 -13.221 0.277 1.00 10.00 O ATOM 783 CB ASP A 53 18.216 -14.035 -0.945 1.00 10.00 C ATOM 784 CG ASP A 53 16.722 -13.722 -0.909 1.00 10.00 C ATOM 785 OD1 ASP A 53 16.229 -13.152 0.089 1.00 10.00 O ATOM 786 OD2 ASP A 53 16.004 -14.198 -1.821 1.00 10.00 O ATOM 0 H ASP A 53 18.402 -12.437 -2.785 1.00 10.00 H new ATOM 0 HA ASP A 53 18.906 -12.197 0.009 1.00 10.00 H new ATOM 0 HB2 ASP A 53 18.437 -14.575 -1.866 1.00 10.00 H new ATOM 0 HB3 ASP A 53 18.452 -14.705 -0.118 1.00 10.00 H new ATOM 791 N ILE A 54 21.087 -13.859 -1.879 1.00 10.00 N ATOM 792 CA ILE A 54 22.425 -14.428 -2.029 1.00 10.00 C ATOM 793 C ILE A 54 23.498 -13.373 -1.763 1.00 10.00 C ATOM 794 O ILE A 54 24.489 -13.685 -1.111 1.00 10.00 O ATOM 795 CB ILE A 54 22.538 -15.092 -3.423 1.00 10.00 C ATOM 796 CG1 ILE A 54 21.669 -16.372 -3.430 1.00 10.00 C ATOM 797 CG2 ILE A 54 23.991 -15.448 -3.769 1.00 10.00 C ATOM 798 CD1 ILE A 54 21.360 -16.950 -4.813 1.00 10.00 C ATOM 0 H ILE A 54 20.544 -13.910 -2.741 1.00 10.00 H new ATOM 0 HA ILE A 54 22.593 -15.206 -1.284 1.00 10.00 H new ATOM 0 HB ILE A 54 22.188 -14.385 -4.175 1.00 10.00 H new ATOM 0 HG12 ILE A 54 22.174 -17.137 -2.840 1.00 10.00 H new ATOM 0 HG13 ILE A 54 20.727 -16.153 -2.928 1.00 10.00 H new ATOM 0 HG21 ILE A 54 24.027 -15.912 -4.755 1.00 10.00 H new ATOM 0 HG22 ILE A 54 24.597 -14.542 -3.772 1.00 10.00 H new ATOM 0 HG23 ILE A 54 24.382 -16.144 -3.026 1.00 10.00 H new ATOM 0 HD11 ILE A 54 20.746 -17.844 -4.705 1.00 10.00 H new ATOM 0 HD12 ILE A 54 20.822 -16.210 -5.405 1.00 10.00 H new ATOM 0 HD13 ILE A 54 22.292 -17.208 -5.316 1.00 10.00 H new ATOM 810 N ALA A 55 23.305 -12.127 -2.205 1.00 10.00 N ATOM 811 CA ALA A 55 24.252 -11.035 -1.967 1.00 10.00 C ATOM 812 C ALA A 55 24.559 -10.825 -0.469 1.00 10.00 C ATOM 813 O ALA A 55 25.717 -10.624 -0.097 1.00 10.00 O ATOM 814 CB ALA A 55 23.698 -9.759 -2.610 1.00 10.00 C ATOM 0 H ALA A 55 22.483 -11.847 -2.740 1.00 10.00 H new ATOM 0 HA ALA A 55 25.206 -11.298 -2.425 1.00 10.00 H new ATOM 0 HB1 ALA A 55 24.392 -8.936 -2.442 1.00 10.00 H new ATOM 0 HB2 ALA A 55 23.574 -9.916 -3.682 1.00 10.00 H new ATOM 0 HB3 ALA A 55 22.733 -9.517 -2.165 1.00 10.00 H new ATOM 820 N GLU A 56 23.549 -10.906 0.403 1.00 10.00 N ATOM 821 CA GLU A 56 23.739 -10.791 1.856 1.00 10.00 C ATOM 822 C GLU A 56 24.380 -12.061 2.435 1.00 10.00 C ATOM 823 O GLU A 56 25.360 -11.975 3.175 1.00 10.00 O ATOM 824 CB GLU A 56 22.411 -10.464 2.559 1.00 10.00 C ATOM 825 CG GLU A 56 21.843 -9.115 2.095 1.00 10.00 C ATOM 826 CD GLU A 56 20.666 -8.661 2.980 1.00 10.00 C ATOM 827 OE1 GLU A 56 19.525 -9.149 2.788 1.00 10.00 O ATOM 828 OE2 GLU A 56 20.870 -7.793 3.865 1.00 10.00 O ATOM 0 H GLU A 56 22.579 -11.053 0.125 1.00 10.00 H new ATOM 0 HA GLU A 56 24.426 -9.965 2.040 1.00 10.00 H new ATOM 0 HB2 GLU A 56 21.687 -11.253 2.356 1.00 10.00 H new ATOM 0 HB3 GLU A 56 22.565 -10.443 3.638 1.00 10.00 H new ATOM 0 HG2 GLU A 56 22.629 -8.361 2.119 1.00 10.00 H new ATOM 0 HG3 GLU A 56 21.511 -9.196 1.060 1.00 10.00 H new ATOM 835 N ILE A 57 23.877 -13.244 2.064 1.00 10.00 N ATOM 836 CA ILE A 57 24.394 -14.550 2.518 1.00 10.00 C ATOM 837 C ILE A 57 25.881 -14.725 2.151 1.00 10.00 C ATOM 838 O ILE A 57 26.674 -15.193 2.968 1.00 10.00 O ATOM 839 CB ILE A 57 23.490 -15.675 1.957 1.00 10.00 C ATOM 840 CG1 ILE A 57 22.082 -15.585 2.598 1.00 10.00 C ATOM 841 CG2 ILE A 57 24.080 -17.077 2.202 1.00 10.00 C ATOM 842 CD1 ILE A 57 21.017 -16.433 1.891 1.00 10.00 C ATOM 0 H ILE A 57 23.084 -13.327 1.428 1.00 10.00 H new ATOM 0 HA ILE A 57 24.357 -14.604 3.606 1.00 10.00 H new ATOM 0 HB ILE A 57 23.423 -15.530 0.879 1.00 10.00 H new ATOM 0 HG12 ILE A 57 22.148 -15.899 3.640 1.00 10.00 H new ATOM 0 HG13 ILE A 57 21.761 -14.543 2.598 1.00 10.00 H new ATOM 0 HG21 ILE A 57 23.409 -17.831 1.790 1.00 10.00 H new ATOM 0 HG22 ILE A 57 25.053 -17.152 1.716 1.00 10.00 H new ATOM 0 HG23 ILE A 57 24.196 -17.241 3.273 1.00 10.00 H new ATOM 0 HD11 ILE A 57 20.061 -16.315 2.401 1.00 10.00 H new ATOM 0 HD12 ILE A 57 20.920 -16.106 0.856 1.00 10.00 H new ATOM 0 HD13 ILE A 57 21.313 -17.482 1.914 1.00 10.00 H new