USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 317 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 24 CYS SG : rot -150:sc= 1.99 USER MOD Set 1.2: A 26 THR OG1 : rot 102:sc= 1.4 USER MOD Set 1.3: A 27 CYS SG : rot 180:sc= 1.45 USER MOD Set 1.4: A 29 SER OG : rot 81:sc= 0.177 USER MOD Set 1.5: A 49 GLN : amide:sc= 0.162 K(o=6.3,f=6.9) USER MOD Set 1.6: A 50 CYS SG : rot -147:sc= 1.07 USER MOD Set 2.1: A 23 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 30 SER OG : rot 95:sc= 1.1 USER MOD Set 3.1: A 12 CYS SG : rot -175:sc= 1.05 USER MOD Set 3.2: A 15 CYS SG : rot -62:sc= -2.73! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -3.2! C(o=-7.6!,f=-8.1!) USER MOD Set 3.4: A 34 HIS : no HD1:sc= -0.169 X(o=-7.6,f=-7.7) USER MOD Set 3.5: A 35 CYS SG : rot -148:sc= -2.54! USER MOD Single : A 9 MET CE :methyl -128:sc= 0 (180deg=-1.15) USER MOD Single : A 16 LYS NZ :NH3+ 172:sc= 1.24 (180deg=1.24) USER MOD Single : A 31 TYR OH : rot -150:sc= -0.946 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.246 6.288 -1.245 1.00 0.00 N ATOM 108 CA MET A 9 -6.374 7.253 -0.596 1.00 0.00 C ATOM 109 C MET A 9 -5.060 7.408 -1.361 1.00 0.00 C ATOM 110 O MET A 9 -4.502 6.433 -1.874 1.00 0.00 O ATOM 111 CB MET A 9 -6.115 6.845 0.862 1.00 0.00 C ATOM 112 CG MET A 9 -5.170 5.667 1.030 1.00 0.00 C ATOM 113 SD MET A 9 -5.958 4.079 0.705 1.00 0.00 S ATOM 114 CE MET A 9 -6.895 3.857 2.215 1.00 0.00 C ATOM 0 HA MET A 9 -6.875 8.221 -0.599 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.706 7.701 1.398 1.00 0.00 H new ATOM 0 HB3 MET A 9 -7.068 6.600 1.332 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.322 5.790 0.356 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.774 5.668 2.045 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.674 2.878 2.640 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.622 4.633 2.930 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.960 3.925 1.995 1.00 0.00 H new ATOM 124 N GLU A 10 -4.594 8.647 -1.454 1.00 0.00 N ATOM 125 CA GLU A 10 -3.365 8.977 -2.179 1.00 0.00 C ATOM 126 C GLU A 10 -2.151 8.898 -1.258 1.00 0.00 C ATOM 127 O GLU A 10 -1.227 9.708 -1.350 1.00 0.00 O ATOM 128 CB GLU A 10 -3.455 10.384 -2.796 1.00 0.00 C ATOM 129 CG GLU A 10 -4.746 11.131 -2.480 1.00 0.00 C ATOM 130 CD GLU A 10 -4.867 11.520 -1.019 1.00 0.00 C ATOM 131 OE1 GLU A 10 -4.014 12.284 -0.527 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.818 11.049 -0.357 1.00 0.00 O ATOM 0 H GLU A 10 -5.054 9.453 -1.031 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.248 8.246 -2.979 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.611 10.977 -2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.354 10.300 -3.878 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.798 12.030 -3.094 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.596 10.507 -2.755 1.00 0.00 H new ATOM 139 N PHE A 11 -2.168 7.923 -0.367 1.00 0.00 N ATOM 140 CA PHE A 11 -1.088 7.718 0.582 1.00 0.00 C ATOM 141 C PHE A 11 -1.161 6.305 1.120 1.00 0.00 C ATOM 142 O PHE A 11 -2.150 5.606 0.913 1.00 0.00 O ATOM 143 CB PHE A 11 -1.155 8.740 1.727 1.00 0.00 C ATOM 144 CG PHE A 11 -2.475 8.794 2.444 1.00 0.00 C ATOM 145 CD1 PHE A 11 -3.492 9.624 1.995 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.697 8.023 3.573 1.00 0.00 C ATOM 147 CE1 PHE A 11 -4.703 9.680 2.656 1.00 0.00 C ATOM 148 CE2 PHE A 11 -3.905 8.076 4.238 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.910 8.906 3.779 1.00 0.00 C ATOM 0 H PHE A 11 -2.931 7.251 -0.281 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.136 7.863 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.373 8.507 2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.934 9.729 1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.335 10.234 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.915 7.373 3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.487 10.329 2.294 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.065 7.469 5.117 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.856 8.949 4.299 1.00 0.00 H new ATOM 159 N CYS A 12 -0.122 5.880 1.804 1.00 0.00 N ATOM 160 CA CYS A 12 -0.109 4.553 2.369 1.00 0.00 C ATOM 161 C CYS A 12 -0.833 4.567 3.707 1.00 0.00 C ATOM 162 O CYS A 12 -0.541 5.398 4.567 1.00 0.00 O ATOM 163 CB CYS A 12 1.328 4.040 2.495 1.00 0.00 C ATOM 164 SG CYS A 12 1.841 3.634 4.173 1.00 0.00 S ATOM 0 H CYS A 12 0.718 6.431 1.981 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.635 3.864 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.438 3.153 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.005 4.796 2.096 1.00 0.00 H new ATOM 0 HG CYS A 12 3.102 3.318 4.177 1.00 0.00 H new ATOM 170 N ARG A 13 -1.889 3.767 3.800 1.00 0.00 N ATOM 171 CA ARG A 13 -2.784 3.788 4.959 1.00 0.00 C ATOM 172 C ARG A 13 -2.048 3.511 6.268 1.00 0.00 C ATOM 173 O ARG A 13 -2.495 3.924 7.333 1.00 0.00 O ATOM 174 CB ARG A 13 -3.911 2.766 4.774 1.00 0.00 C ATOM 175 CG ARG A 13 -3.450 1.445 4.183 1.00 0.00 C ATOM 176 CD ARG A 13 -4.361 0.302 4.596 1.00 0.00 C ATOM 177 NE ARG A 13 -5.745 0.517 4.169 1.00 0.00 N ATOM 178 CZ ARG A 13 -6.273 0.016 3.050 1.00 0.00 C ATOM 179 NH1 ARG A 13 -5.550 -0.767 2.261 1.00 0.00 N ATOM 180 NH2 ARG A 13 -7.533 0.276 2.737 1.00 0.00 N ATOM 0 H ARG A 13 -2.150 3.090 3.083 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.201 4.793 5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.380 2.577 5.740 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.676 3.196 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.428 1.520 3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.431 1.235 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.991 -0.629 4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.330 0.188 5.680 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.345 1.087 4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.586 -0.989 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.958 -1.147 1.407 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.101 0.860 3.351 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.936 -0.107 1.882 1.00 0.00 H new ATOM 194 N VAL A 14 -0.936 2.795 6.189 1.00 0.00 N ATOM 195 CA VAL A 14 -0.181 2.426 7.380 1.00 0.00 C ATOM 196 C VAL A 14 0.431 3.648 8.070 1.00 0.00 C ATOM 197 O VAL A 14 -0.006 4.043 9.150 1.00 0.00 O ATOM 198 CB VAL A 14 0.930 1.414 7.045 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.598 0.920 8.317 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.365 0.247 6.249 1.00 0.00 C ATOM 0 H VAL A 14 -0.536 2.458 5.314 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.890 1.963 8.066 1.00 0.00 H new ATOM 0 HB VAL A 14 1.681 1.914 6.434 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.381 0.205 8.063 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.036 1.764 8.849 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.857 0.435 8.953 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.164 -0.459 6.021 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.405 -0.254 6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.069 0.617 5.320 1.00 0.00 H new ATOM 210 N CYS A 15 1.480 4.208 7.474 1.00 0.00 N ATOM 211 CA CYS A 15 2.196 5.326 8.086 1.00 0.00 C ATOM 212 C CYS A 15 1.509 6.659 7.789 1.00 0.00 C ATOM 213 O CYS A 15 1.891 7.698 8.334 1.00 0.00 O ATOM 214 CB CYS A 15 3.651 5.350 7.602 1.00 0.00 C ATOM 215 SG CYS A 15 3.894 6.085 5.955 1.00 0.00 S ATOM 0 H CYS A 15 1.853 3.909 6.573 1.00 0.00 H new ATOM 0 HA CYS A 15 2.185 5.183 9.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.250 5.904 8.324 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.032 4.329 7.589 1.00 0.00 H new ATOM 0 HG CYS A 15 3.247 5.388 5.069 1.00 0.00 H new ATOM 220 N LYS A 16 0.494 6.606 6.923 1.00 0.00 N ATOM 221 CA LYS A 16 -0.300 7.780 6.529 1.00 0.00 C ATOM 222 C LYS A 16 0.484 8.724 5.615 1.00 0.00 C ATOM 223 O LYS A 16 -0.040 9.747 5.169 1.00 0.00 O ATOM 224 CB LYS A 16 -0.819 8.537 7.756 1.00 0.00 C ATOM 225 CG LYS A 16 -1.766 7.720 8.623 1.00 0.00 C ATOM 226 CD LYS A 16 -3.079 7.446 7.912 1.00 0.00 C ATOM 227 CE LYS A 16 -4.074 6.758 8.830 1.00 0.00 C ATOM 228 NZ LYS A 16 -4.439 5.405 8.340 1.00 0.00 N ATOM 0 H LYS A 16 0.195 5.742 6.470 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.154 7.405 5.965 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.030 8.856 8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.332 9.440 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.292 6.775 8.890 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.960 8.254 9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.502 8.384 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.897 6.822 7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.649 6.679 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.973 7.368 8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.011 4.918 9.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.988 5.491 7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.574 4.857 8.156 1.00 0.00 H new ATOM 242 N ASP A 17 1.721 8.360 5.297 1.00 0.00 N ATOM 243 CA ASP A 17 2.545 9.170 4.407 1.00 0.00 C ATOM 244 C ASP A 17 2.174 8.929 2.953 1.00 0.00 C ATOM 245 O ASP A 17 1.773 7.821 2.578 1.00 0.00 O ATOM 246 CB ASP A 17 4.024 8.856 4.606 1.00 0.00 C ATOM 247 CG ASP A 17 4.889 10.098 4.581 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.521 11.071 3.891 1.00 0.00 O ATOM 249 OD2 ASP A 17 5.945 10.107 5.247 1.00 0.00 O ATOM 0 H ASP A 17 2.174 7.513 5.640 1.00 0.00 H new ATOM 0 HA ASP A 17 2.362 10.216 4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.158 8.343 5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.355 8.171 3.825 1.00 0.00 H new ATOM 254 N GLY A 18 2.353 9.956 2.137 1.00 0.00 N ATOM 255 CA GLY A 18 2.061 9.851 0.725 1.00 0.00 C ATOM 256 C GLY A 18 3.313 9.880 -0.121 1.00 0.00 C ATOM 257 O GLY A 18 4.171 9.001 -0.002 1.00 0.00 O ATOM 0 H GLY A 18 2.699 10.869 2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.518 8.925 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.406 10.670 0.429 1.00 0.00 H new ATOM 261 N GLY A 19 3.422 10.894 -0.964 1.00 0.00 N ATOM 262 CA GLY A 19 4.562 11.005 -1.844 1.00 0.00 C ATOM 263 C GLY A 19 4.504 9.987 -2.963 1.00 0.00 C ATOM 264 O GLY A 19 3.445 9.773 -3.559 1.00 0.00 O ATOM 0 H GLY A 19 2.737 11.645 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.600 12.009 -2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.479 10.865 -1.272 1.00 0.00 H new ATOM 268 N GLU A 20 5.613 9.309 -3.197 1.00 0.00 N ATOM 269 CA GLU A 20 5.673 8.256 -4.198 1.00 0.00 C ATOM 270 C GLU A 20 5.363 6.913 -3.554 1.00 0.00 C ATOM 271 O GLU A 20 5.984 6.532 -2.559 1.00 0.00 O ATOM 272 CB GLU A 20 7.049 8.226 -4.863 1.00 0.00 C ATOM 273 CG GLU A 20 7.394 9.513 -5.599 1.00 0.00 C ATOM 274 CD GLU A 20 6.469 9.779 -6.769 1.00 0.00 C ATOM 275 OE1 GLU A 20 6.711 9.228 -7.861 1.00 0.00 O ATOM 276 OE2 GLU A 20 5.485 10.529 -6.602 1.00 0.00 O ATOM 0 H GLU A 20 6.491 9.470 -2.704 1.00 0.00 H new ATOM 0 HA GLU A 20 4.928 8.459 -4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.807 8.036 -4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.087 7.393 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.344 10.350 -4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.422 9.458 -5.958 1.00 0.00 H new ATOM 283 N LEU A 21 4.327 6.253 -4.049 1.00 0.00 N ATOM 284 CA LEU A 21 3.860 5.021 -3.437 1.00 0.00 C ATOM 285 C LEU A 21 3.717 3.906 -4.463 1.00 0.00 C ATOM 286 O LEU A 21 3.609 4.161 -5.664 1.00 0.00 O ATOM 287 CB LEU A 21 2.509 5.251 -2.752 1.00 0.00 C ATOM 288 CG LEU A 21 2.358 6.596 -2.041 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.190 7.380 -2.618 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.181 6.381 -0.548 1.00 0.00 C ATOM 0 H LEU A 21 3.797 6.549 -4.869 1.00 0.00 H new ATOM 0 HA LEU A 21 4.604 4.719 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.721 5.164 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.348 4.454 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 21 3.265 7.179 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.100 8.334 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.361 7.560 -3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.270 6.809 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.074 7.346 -0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.289 5.781 -0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.053 5.862 -0.149 1.00 0.00 H new ATOM 302 N LEU A 22 3.577 2.692 -3.958 1.00 0.00 N ATOM 303 CA LEU A 22 3.264 1.539 -4.779 1.00 0.00 C ATOM 304 C LEU A 22 1.821 1.131 -4.501 1.00 0.00 C ATOM 305 O LEU A 22 1.442 0.929 -3.348 1.00 0.00 O ATOM 306 CB LEU A 22 4.241 0.388 -4.479 1.00 0.00 C ATOM 307 CG LEU A 22 3.620 -1.004 -4.339 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.716 -1.767 -5.649 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.306 -1.775 -3.223 1.00 0.00 C ATOM 0 H LEU A 22 3.678 2.480 -2.965 1.00 0.00 H new ATOM 0 HA LEU A 22 3.371 1.785 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.985 0.353 -5.275 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.772 0.621 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 22 2.566 -0.889 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.269 -2.754 -5.529 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.185 -1.221 -6.428 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.763 -1.875 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.855 -2.763 -3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.367 -1.879 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.189 -1.236 -2.283 1.00 0.00 H new ATOM 321 N CYS A 23 0.987 1.227 -5.514 1.00 0.00 N ATOM 322 CA CYS A 23 -0.443 1.029 -5.335 1.00 0.00 C ATOM 323 C CYS A 23 -0.835 -0.425 -5.561 1.00 0.00 C ATOM 324 O CYS A 23 -0.158 -1.152 -6.296 1.00 0.00 O ATOM 325 CB CYS A 23 -1.220 1.932 -6.295 1.00 0.00 C ATOM 326 SG CYS A 23 -0.552 3.606 -6.435 1.00 0.00 S ATOM 0 H CYS A 23 1.270 1.440 -6.470 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.692 1.290 -4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.229 1.472 -7.283 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.256 1.992 -5.962 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.274 4.293 -7.270 1.00 0.00 H new ATOM 332 N CYS A 24 -1.932 -0.834 -4.927 1.00 0.00 N ATOM 333 CA CYS A 24 -2.462 -2.177 -5.067 1.00 0.00 C ATOM 334 C CYS A 24 -2.643 -2.568 -6.529 1.00 0.00 C ATOM 335 O CYS A 24 -2.906 -1.722 -7.390 1.00 0.00 O ATOM 336 CB CYS A 24 -3.820 -2.257 -4.384 1.00 0.00 C ATOM 337 SG CYS A 24 -3.829 -1.808 -2.624 1.00 0.00 S ATOM 0 H CYS A 24 -2.475 -0.238 -4.302 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.747 -2.860 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.514 -1.603 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.200 -3.274 -4.485 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.761 -2.475 -2.011 1.00 0.00 H new ATOM 342 N ASP A 25 -2.705 -3.865 -6.765 1.00 0.00 N ATOM 343 CA ASP A 25 -3.069 -4.376 -8.076 1.00 0.00 C ATOM 344 C ASP A 25 -4.553 -4.699 -8.098 1.00 0.00 C ATOM 345 O ASP A 25 -5.127 -5.000 -9.144 1.00 0.00 O ATOM 346 CB ASP A 25 -2.263 -5.628 -8.420 1.00 0.00 C ATOM 347 CG ASP A 25 -2.092 -5.807 -9.914 1.00 0.00 C ATOM 348 OD1 ASP A 25 -1.993 -4.789 -10.633 1.00 0.00 O ATOM 349 OD2 ASP A 25 -2.057 -6.968 -10.378 1.00 0.00 O ATOM 0 H ASP A 25 -2.509 -4.584 -6.069 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.845 -3.612 -8.820 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.282 -5.567 -7.949 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.762 -6.504 -8.006 1.00 0.00 H new ATOM 354 N THR A 26 -5.161 -4.658 -6.923 1.00 0.00 N ATOM 355 CA THR A 26 -6.566 -4.985 -6.775 1.00 0.00 C ATOM 356 C THR A 26 -7.354 -3.789 -6.253 1.00 0.00 C ATOM 357 O THR A 26 -8.236 -3.263 -6.933 1.00 0.00 O ATOM 358 CB THR A 26 -6.746 -6.175 -5.810 1.00 0.00 C ATOM 359 OG1 THR A 26 -5.884 -6.018 -4.668 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.423 -7.488 -6.507 1.00 0.00 C ATOM 0 H THR A 26 -4.697 -4.399 -6.053 1.00 0.00 H new ATOM 0 HA THR A 26 -6.947 -5.256 -7.759 1.00 0.00 H new ATOM 0 HB THR A 26 -7.786 -6.194 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.406 -5.690 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.557 -8.314 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.090 -7.622 -7.358 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.390 -7.471 -6.855 1.00 0.00 H new ATOM 368 N CYS A 27 -7.042 -3.385 -5.033 1.00 0.00 N ATOM 369 CA CYS A 27 -7.737 -2.305 -4.365 1.00 0.00 C ATOM 370 C CYS A 27 -7.232 -0.936 -4.835 1.00 0.00 C ATOM 371 O CYS A 27 -6.218 -0.849 -5.527 1.00 0.00 O ATOM 372 CB CYS A 27 -7.523 -2.489 -2.866 1.00 0.00 C ATOM 373 SG CYS A 27 -6.741 -4.087 -2.451 1.00 0.00 S ATOM 0 H CYS A 27 -6.295 -3.801 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.800 -2.334 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.900 -1.677 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.483 -2.417 -2.355 1.00 0.00 H new ATOM 0 HG CYS A 27 -6.588 -4.174 -1.163 1.00 0.00 H new ATOM 378 N PRO A 28 -7.951 0.152 -4.508 1.00 0.00 N ATOM 379 CA PRO A 28 -7.574 1.499 -4.911 1.00 0.00 C ATOM 380 C PRO A 28 -6.742 2.210 -3.843 1.00 0.00 C ATOM 381 O PRO A 28 -6.829 3.427 -3.672 1.00 0.00 O ATOM 382 CB PRO A 28 -8.931 2.184 -5.096 1.00 0.00 C ATOM 383 CG PRO A 28 -9.905 1.419 -4.243 1.00 0.00 C ATOM 384 CD PRO A 28 -9.217 0.163 -3.762 1.00 0.00 C ATOM 0 HA PRO A 28 -6.947 1.513 -5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.884 3.230 -4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.235 2.170 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.228 2.025 -3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.798 1.169 -4.815 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.047 0.187 -2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.813 -0.725 -3.971 1.00 0.00 H new ATOM 392 N SER A 29 -5.970 1.433 -3.095 1.00 0.00 N ATOM 393 CA SER A 29 -5.156 1.971 -2.017 1.00 0.00 C ATOM 394 C SER A 29 -3.715 2.189 -2.473 1.00 0.00 C ATOM 395 O SER A 29 -3.298 1.692 -3.522 1.00 0.00 O ATOM 396 CB SER A 29 -5.192 1.014 -0.824 1.00 0.00 C ATOM 397 OG SER A 29 -5.795 -0.217 -1.187 1.00 0.00 O ATOM 0 H SER A 29 -5.891 0.423 -3.217 1.00 0.00 H new ATOM 0 HA SER A 29 -5.564 2.938 -1.722 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.179 0.836 -0.464 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.747 1.469 -0.003 1.00 0.00 H new ATOM 0 HG SER A 29 -5.138 -0.780 -1.647 1.00 0.00 H new ATOM 403 N SER A 30 -2.950 2.903 -1.660 1.00 0.00 N ATOM 404 CA SER A 30 -1.545 3.139 -1.948 1.00 0.00 C ATOM 405 C SER A 30 -0.690 2.669 -0.776 1.00 0.00 C ATOM 406 O SER A 30 -1.156 2.648 0.367 1.00 0.00 O ATOM 407 CB SER A 30 -1.307 4.626 -2.226 1.00 0.00 C ATOM 408 OG SER A 30 -2.329 5.163 -3.055 1.00 0.00 O ATOM 0 H SER A 30 -3.281 3.329 -0.794 1.00 0.00 H new ATOM 0 HA SER A 30 -1.262 2.573 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.273 5.174 -1.284 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.338 4.758 -2.707 1.00 0.00 H new ATOM 0 HG SER A 30 -3.021 5.574 -2.496 1.00 0.00 H new ATOM 414 N TYR A 31 0.505 2.174 -1.064 1.00 0.00 N ATOM 415 CA TYR A 31 1.348 1.586 -0.030 1.00 0.00 C ATOM 416 C TYR A 31 2.803 2.012 -0.169 1.00 0.00 C ATOM 417 O TYR A 31 3.237 2.452 -1.232 1.00 0.00 O ATOM 418 CB TYR A 31 1.270 0.063 -0.092 1.00 0.00 C ATOM 419 CG TYR A 31 0.096 -0.513 0.654 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.173 -0.772 2.014 1.00 0.00 C ATOM 421 CD2 TYR A 31 -1.093 -0.791 -0.003 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.903 -1.298 2.699 1.00 0.00 C ATOM 423 CE2 TYR A 31 -2.171 -1.313 0.674 1.00 0.00 C ATOM 424 CZ TYR A 31 -2.073 -1.563 2.023 1.00 0.00 C ATOM 425 OH TYR A 31 -3.151 -2.080 2.697 1.00 0.00 O ATOM 0 H TYR A 31 0.912 2.167 -1.999 1.00 0.00 H new ATOM 0 HA TYR A 31 0.976 1.945 0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.214 -0.247 -1.135 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.190 -0.356 0.316 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.089 -0.559 2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.174 -0.595 -1.062 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.828 -1.500 3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.090 -1.526 0.148 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.682 -2.634 2.088 1.00 0.00 H new ATOM 435 N HIS A 32 3.577 1.721 0.866 1.00 0.00 N ATOM 436 CA HIS A 32 5.017 1.878 0.826 1.00 0.00 C ATOM 437 C HIS A 32 5.646 0.504 0.971 1.00 0.00 C ATOM 438 O HIS A 32 5.023 -0.400 1.527 1.00 0.00 O ATOM 439 CB HIS A 32 5.498 2.784 1.959 1.00 0.00 C ATOM 440 CG HIS A 32 5.259 4.245 1.736 1.00 0.00 C ATOM 441 ND1 HIS A 32 4.634 5.016 2.683 1.00 0.00 N ATOM 442 CD2 HIS A 32 5.586 5.031 0.680 1.00 0.00 C ATOM 443 CE1 HIS A 32 4.591 6.244 2.201 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.158 6.302 0.983 1.00 0.00 N ATOM 0 H HIS A 32 3.221 1.370 1.755 1.00 0.00 H new ATOM 0 HA HIS A 32 5.306 2.338 -0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.000 2.485 2.881 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.566 2.623 2.106 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.086 4.719 -0.225 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.158 7.089 2.716 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.253 7.131 0.396 1.00 0.00 H new ATOM 452 N ILE A 33 6.846 0.333 0.447 1.00 0.00 N ATOM 453 CA ILE A 33 7.507 -0.967 0.471 1.00 0.00 C ATOM 454 C ILE A 33 7.972 -1.346 1.878 1.00 0.00 C ATOM 455 O ILE A 33 8.255 -2.511 2.150 1.00 0.00 O ATOM 456 CB ILE A 33 8.715 -1.000 -0.489 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.511 0.307 -0.401 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.245 -1.247 -1.916 1.00 0.00 C ATOM 459 CD1 ILE A 33 10.970 0.159 -0.776 1.00 0.00 C ATOM 0 H ILE A 33 7.385 1.074 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 33 6.766 -1.695 0.142 1.00 0.00 H new ATOM 0 HB ILE A 33 9.372 -1.818 -0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.050 1.047 -1.055 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.444 0.695 0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.106 -1.268 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.723 -2.202 -1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.569 -0.448 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.468 1.125 -0.690 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.447 -0.556 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.047 -0.198 -1.803 1.00 0.00 H new ATOM 470 N HIS A 34 8.111 -0.353 2.746 1.00 0.00 N ATOM 471 CA HIS A 34 8.631 -0.581 4.091 1.00 0.00 C ATOM 472 C HIS A 34 7.533 -0.494 5.153 1.00 0.00 C ATOM 473 O HIS A 34 7.807 -0.613 6.347 1.00 0.00 O ATOM 474 CB HIS A 34 9.736 0.433 4.403 1.00 0.00 C ATOM 475 CG HIS A 34 9.330 1.861 4.173 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.525 2.472 2.959 1.00 0.00 N ATOM 477 CD2 HIS A 34 8.735 2.738 5.016 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.046 3.698 3.088 1.00 0.00 C ATOM 479 NE2 HIS A 34 8.555 3.906 4.318 1.00 0.00 N ATOM 0 H HIS A 34 7.872 0.618 2.545 1.00 0.00 H new ATOM 0 HA HIS A 34 9.038 -1.592 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 34 10.042 0.315 5.442 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.607 0.209 3.787 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.455 2.553 6.043 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.050 4.438 2.302 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.130 4.765 4.667 1.00 0.00 H new ATOM 487 N CYS A 35 6.304 -0.238 4.725 1.00 0.00 N ATOM 488 CA CYS A 35 5.200 -0.056 5.661 1.00 0.00 C ATOM 489 C CYS A 35 4.342 -1.317 5.782 1.00 0.00 C ATOM 490 O CYS A 35 3.249 -1.287 6.345 1.00 0.00 O ATOM 491 CB CYS A 35 4.358 1.147 5.231 1.00 0.00 C ATOM 492 SG CYS A 35 5.301 2.708 5.228 1.00 0.00 S ATOM 0 H CYS A 35 6.046 -0.152 3.742 1.00 0.00 H new ATOM 0 HA CYS A 35 5.616 0.135 6.650 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.960 0.967 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.504 1.245 5.902 1.00 0.00 H new ATOM 0 HG CYS A 35 4.507 3.695 5.520 1.00 0.00 H new ATOM 497 N LEU A 36 4.890 -2.439 5.345 1.00 0.00 N ATOM 498 CA LEU A 36 4.225 -3.725 5.499 1.00 0.00 C ATOM 499 C LEU A 36 5.075 -4.644 6.364 1.00 0.00 C ATOM 500 O LEU A 36 6.251 -4.361 6.602 1.00 0.00 O ATOM 501 CB LEU A 36 3.987 -4.377 4.134 1.00 0.00 C ATOM 502 CG LEU A 36 3.676 -3.413 2.991 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.526 -3.739 1.776 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.200 -3.470 2.640 1.00 0.00 C ATOM 0 H LEU A 36 5.796 -2.486 4.879 1.00 0.00 H new ATOM 0 HA LEU A 36 3.261 -3.561 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.872 -4.956 3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.161 -5.082 4.227 1.00 0.00 H new ATOM 0 HG LEU A 36 3.915 -2.400 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.292 -3.043 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.581 -3.652 2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.316 -4.757 1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.993 -2.778 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.938 -4.482 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.608 -3.191 3.511 1.00 0.00 H new ATOM 516 N ARG A 37 4.509 -5.781 6.756 1.00 0.00 N ATOM 517 CA ARG A 37 5.264 -6.786 7.498 1.00 0.00 C ATOM 518 C ARG A 37 6.331 -7.423 6.596 1.00 0.00 C ATOM 519 O ARG A 37 7.523 -7.280 6.871 1.00 0.00 O ATOM 520 CB ARG A 37 4.341 -7.860 8.091 1.00 0.00 C ATOM 521 CG ARG A 37 4.198 -7.779 9.606 1.00 0.00 C ATOM 522 CD ARG A 37 5.532 -7.951 10.326 1.00 0.00 C ATOM 523 NE ARG A 37 6.411 -8.913 9.660 1.00 0.00 N ATOM 524 CZ ARG A 37 7.729 -8.759 9.539 1.00 0.00 C ATOM 525 NH1 ARG A 37 8.329 -7.696 10.060 1.00 0.00 N ATOM 526 NH2 ARG A 37 8.441 -9.663 8.879 1.00 0.00 N ATOM 0 H ARG A 37 3.537 -6.029 6.574 1.00 0.00 H new ATOM 0 HA ARG A 37 5.761 -6.287 8.330 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.354 -7.769 7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.725 -8.844 7.824 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.764 -6.816 9.876 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.504 -8.548 9.944 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.035 -6.986 10.386 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.349 -8.280 11.349 1.00 0.00 H new ATOM 0 HE ARG A 37 5.989 -9.753 9.264 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.781 -6.993 10.556 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.338 -7.582 9.965 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.979 -10.473 8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.450 -9.548 8.785 1.00 0.00 H new ATOM 540 N PRO A 38 5.945 -8.021 5.439 1.00 0.00 N ATOM 541 CA PRO A 38 6.905 -8.536 4.466 1.00 0.00 C ATOM 542 C PRO A 38 7.532 -7.397 3.668 1.00 0.00 C ATOM 543 O PRO A 38 7.261 -7.235 2.474 1.00 0.00 O ATOM 544 CB PRO A 38 6.063 -9.442 3.549 1.00 0.00 C ATOM 545 CG PRO A 38 4.665 -9.390 4.081 1.00 0.00 C ATOM 546 CD PRO A 38 4.576 -8.155 4.928 1.00 0.00 C ATOM 0 HA PRO A 38 7.731 -9.068 4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.100 -9.093 2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.444 -10.463 3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.941 -9.355 3.267 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.440 -10.280 4.669 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.273 -7.285 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.851 -8.267 5.734 1.00 0.00 H new ATOM 554 N ALA A 39 8.260 -6.542 4.378 1.00 0.00 N ATOM 555 CA ALA A 39 8.830 -5.335 3.801 1.00 0.00 C ATOM 556 C ALA A 39 9.786 -5.656 2.662 1.00 0.00 C ATOM 557 O ALA A 39 10.464 -6.686 2.672 1.00 0.00 O ATOM 558 CB ALA A 39 9.538 -4.521 4.876 1.00 0.00 C ATOM 0 H ALA A 39 8.470 -6.668 5.368 1.00 0.00 H new ATOM 0 HA ALA A 39 8.012 -4.744 3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.960 -3.620 4.431 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.824 -4.243 5.651 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.337 -5.117 5.316 1.00 0.00 H new ATOM 564 N LEU A 40 9.843 -4.759 1.694 1.00 0.00 N ATOM 565 CA LEU A 40 10.716 -4.920 0.548 1.00 0.00 C ATOM 566 C LEU A 40 11.694 -3.757 0.471 1.00 0.00 C ATOM 567 O LEU A 40 11.426 -2.679 0.999 1.00 0.00 O ATOM 568 CB LEU A 40 9.897 -4.996 -0.744 1.00 0.00 C ATOM 569 CG LEU A 40 8.786 -6.046 -0.751 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.420 -5.379 -0.770 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.944 -6.974 -1.945 1.00 0.00 C ATOM 0 H LEU A 40 9.288 -3.903 1.681 1.00 0.00 H new ATOM 0 HA LEU A 40 11.272 -5.850 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.452 -4.019 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.574 -5.202 -1.573 1.00 0.00 H new ATOM 0 HG LEU A 40 8.864 -6.638 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.642 -6.143 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.308 -4.753 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.329 -4.762 -1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.146 -7.716 -1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.891 -6.394 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.909 -7.478 -1.889 1.00 0.00 H new ATOM 583 N TYR A 41 12.811 -3.976 -0.198 1.00 0.00 N ATOM 584 CA TYR A 41 13.812 -2.936 -0.375 1.00 0.00 C ATOM 585 C TYR A 41 13.701 -2.343 -1.772 1.00 0.00 C ATOM 586 O TYR A 41 14.245 -1.275 -2.055 1.00 0.00 O ATOM 587 CB TYR A 41 15.216 -3.497 -0.140 1.00 0.00 C ATOM 588 CG TYR A 41 15.446 -3.958 1.280 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.616 -3.042 2.311 1.00 0.00 C ATOM 590 CD2 TYR A 41 15.480 -5.310 1.591 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.820 -3.463 3.609 1.00 0.00 C ATOM 592 CE2 TYR A 41 15.681 -5.738 2.890 1.00 0.00 C ATOM 593 CZ TYR A 41 15.848 -4.810 3.894 1.00 0.00 C ATOM 594 OH TYR A 41 16.042 -5.233 5.189 1.00 0.00 O ATOM 0 H TYR A 41 13.050 -4.868 -0.630 1.00 0.00 H new ATOM 0 HA TYR A 41 13.634 -2.148 0.357 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.383 -4.334 -0.818 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.952 -2.732 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.588 -1.985 2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 41 15.347 -6.039 0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 41 15.957 -2.739 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 41 15.707 -6.794 3.116 1.00 0.00 H new ATOM 0 HH TYR A 41 16.034 -6.213 5.218 1.00 0.00 H new ATOM 604 N GLU A 42 12.901 -2.992 -2.604 1.00 0.00 N ATOM 605 CA GLU A 42 12.614 -2.497 -3.937 1.00 0.00 C ATOM 606 C GLU A 42 11.118 -2.560 -4.197 1.00 0.00 C ATOM 607 O GLU A 42 10.375 -3.154 -3.416 1.00 0.00 O ATOM 608 CB GLU A 42 13.375 -3.306 -4.989 1.00 0.00 C ATOM 609 CG GLU A 42 14.412 -2.486 -5.737 1.00 0.00 C ATOM 610 CD GLU A 42 13.826 -1.233 -6.355 1.00 0.00 C ATOM 611 OE1 GLU A 42 12.816 -1.341 -7.082 1.00 0.00 O ATOM 612 OE2 GLU A 42 14.375 -0.136 -6.125 1.00 0.00 O ATOM 0 H GLU A 42 12.436 -3.870 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 42 12.943 -1.460 -4.005 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.868 -4.149 -4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.664 -3.721 -5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.214 -2.209 -5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.859 -3.099 -6.520 1.00 0.00 H new ATOM 619 N VAL A 43 10.675 -1.921 -5.265 1.00 0.00 N ATOM 620 CA VAL A 43 9.257 -1.870 -5.580 1.00 0.00 C ATOM 621 C VAL A 43 8.874 -2.965 -6.566 1.00 0.00 C ATOM 622 O VAL A 43 9.433 -3.051 -7.662 1.00 0.00 O ATOM 623 CB VAL A 43 8.850 -0.499 -6.161 1.00 0.00 C ATOM 624 CG1 VAL A 43 7.341 -0.323 -6.106 1.00 0.00 C ATOM 625 CG2 VAL A 43 9.545 0.631 -5.415 1.00 0.00 C ATOM 0 H VAL A 43 11.275 -1.431 -5.928 1.00 0.00 H new ATOM 0 HA VAL A 43 8.723 -2.025 -4.643 1.00 0.00 H new ATOM 0 HB VAL A 43 9.165 -0.464 -7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.073 0.649 -6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.861 -1.110 -6.688 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.005 -0.382 -5.071 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.244 1.588 -5.841 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.265 0.598 -4.362 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.625 0.517 -5.507 1.00 0.00 H new ATOM 635 N PRO A 44 7.930 -3.833 -6.183 1.00 0.00 N ATOM 636 CA PRO A 44 7.459 -4.926 -7.028 1.00 0.00 C ATOM 637 C PRO A 44 6.452 -4.439 -8.065 1.00 0.00 C ATOM 638 O PRO A 44 5.244 -4.640 -7.918 1.00 0.00 O ATOM 639 CB PRO A 44 6.789 -5.898 -6.039 1.00 0.00 C ATOM 640 CG PRO A 44 6.976 -5.299 -4.680 1.00 0.00 C ATOM 641 CD PRO A 44 7.248 -3.838 -4.891 1.00 0.00 C ATOM 0 HA PRO A 44 8.269 -5.384 -7.595 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.731 -6.020 -6.269 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.244 -6.887 -6.095 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.086 -5.443 -4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.805 -5.776 -4.157 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.329 -3.252 -4.914 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.872 -3.422 -4.100 1.00 0.00 H new ATOM 649 N ASP A 45 6.951 -3.745 -9.080 1.00 0.00 N ATOM 650 CA ASP A 45 6.095 -3.192 -10.126 1.00 0.00 C ATOM 651 C ASP A 45 5.563 -4.302 -11.024 1.00 0.00 C ATOM 652 O ASP A 45 6.333 -5.024 -11.657 1.00 0.00 O ATOM 653 CB ASP A 45 6.857 -2.167 -10.972 1.00 0.00 C ATOM 654 CG ASP A 45 5.999 -1.586 -12.081 1.00 0.00 C ATOM 655 OD1 ASP A 45 4.835 -1.218 -11.811 1.00 0.00 O ATOM 656 OD2 ASP A 45 6.479 -1.496 -13.231 1.00 0.00 O ATOM 0 H ASP A 45 7.945 -3.551 -9.203 1.00 0.00 H new ATOM 0 HA ASP A 45 5.257 -2.692 -9.641 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.212 -1.361 -10.330 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.738 -2.640 -11.406 1.00 0.00 H new ATOM 661 N GLY A 46 4.249 -4.467 -11.030 1.00 0.00 N ATOM 662 CA GLY A 46 3.634 -5.511 -11.820 1.00 0.00 C ATOM 663 C GLY A 46 2.994 -6.573 -10.955 1.00 0.00 C ATOM 664 O GLY A 46 1.817 -6.474 -10.604 1.00 0.00 O ATOM 0 H GLY A 46 3.595 -3.893 -10.498 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.880 -5.074 -12.475 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.386 -5.971 -12.462 1.00 0.00 H new ATOM 668 N GLU A 47 3.773 -7.580 -10.596 1.00 0.00 N ATOM 669 CA GLU A 47 3.280 -8.667 -9.764 1.00 0.00 C ATOM 670 C GLU A 47 3.433 -8.352 -8.284 1.00 0.00 C ATOM 671 O GLU A 47 4.529 -8.450 -7.725 1.00 0.00 O ATOM 672 CB GLU A 47 4.008 -9.965 -10.098 1.00 0.00 C ATOM 673 CG GLU A 47 3.303 -10.792 -11.156 1.00 0.00 C ATOM 674 CD GLU A 47 1.875 -11.117 -10.765 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.663 -11.654 -9.657 1.00 0.00 O ATOM 676 OE2 GLU A 47 0.955 -10.834 -11.559 1.00 0.00 O ATOM 0 H GLU A 47 4.752 -7.668 -10.868 1.00 0.00 H new ATOM 0 HA GLU A 47 2.217 -8.787 -9.975 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.016 -9.731 -10.441 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.111 -10.560 -9.190 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.305 -10.249 -12.101 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.854 -11.718 -11.319 1.00 0.00 H new ATOM 683 N TRP A 48 2.316 -8.037 -7.645 1.00 0.00 N ATOM 684 CA TRP A 48 2.292 -7.767 -6.216 1.00 0.00 C ATOM 685 C TRP A 48 0.860 -7.747 -5.698 1.00 0.00 C ATOM 686 O TRP A 48 0.009 -7.022 -6.222 1.00 0.00 O ATOM 687 CB TRP A 48 2.974 -6.430 -5.894 1.00 0.00 C ATOM 688 CG TRP A 48 3.013 -6.125 -4.424 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.806 -6.722 -3.483 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.220 -5.155 -3.725 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.553 -6.187 -2.244 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.587 -5.219 -2.366 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.240 -4.237 -4.115 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.006 -4.407 -1.399 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.663 -3.431 -3.152 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.050 -3.517 -1.809 1.00 0.00 C ATOM 0 H TRP A 48 1.406 -7.962 -8.100 1.00 0.00 H new ATOM 0 HA TRP A 48 2.841 -8.567 -5.720 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.992 -6.446 -6.282 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.448 -5.627 -6.411 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.526 -7.501 -3.685 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.009 -6.464 -1.374 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.940 -4.159 -5.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.298 -4.476 -0.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.100 -2.723 -3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.585 -2.868 -1.082 1.00 0.00 H new ATOM 707 N GLN A 49 0.626 -8.477 -4.620 1.00 0.00 N ATOM 708 CA GLN A 49 -0.655 -8.449 -3.942 1.00 0.00 C ATOM 709 C GLN A 49 -0.450 -8.027 -2.500 1.00 0.00 C ATOM 710 O GLN A 49 0.435 -8.540 -1.812 1.00 0.00 O ATOM 711 CB GLN A 49 -1.345 -9.811 -4.000 1.00 0.00 C ATOM 712 CG GLN A 49 -2.851 -9.715 -4.190 1.00 0.00 C ATOM 713 CD GLN A 49 -3.605 -9.634 -2.877 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.932 -10.652 -2.268 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.894 -8.427 -2.427 1.00 0.00 N ATOM 0 H GLN A 49 1.313 -9.100 -4.195 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.300 -7.730 -4.448 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.919 -10.392 -4.818 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.136 -10.356 -3.079 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.081 -8.835 -4.791 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.198 -10.583 -4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.608 -7.603 -2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.403 -8.318 -1.550 1.00 0.00 H new ATOM 724 N CYS A 50 -1.209 -7.032 -2.086 1.00 0.00 N ATOM 725 CA CYS A 50 -1.084 -6.447 -0.772 1.00 0.00 C ATOM 726 C CYS A 50 -1.417 -7.449 0.330 1.00 0.00 C ATOM 727 O CYS A 50 -2.472 -8.087 0.311 1.00 0.00 O ATOM 728 CB CYS A 50 -2.037 -5.275 -0.713 1.00 0.00 C ATOM 729 SG CYS A 50 -3.319 -5.358 -2.001 1.00 0.00 S ATOM 0 H CYS A 50 -1.936 -6.605 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.054 -6.131 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.512 -5.246 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.475 -4.347 -0.823 1.00 0.00 H new ATOM 0 HG CYS A 50 -3.632 -4.155 -2.380 1.00 0.00 H new ATOM 734 N PRO A 51 -0.546 -7.558 1.337 1.00 0.00 N ATOM 735 CA PRO A 51 -0.764 -8.433 2.478 1.00 0.00 C ATOM 736 C PRO A 51 -1.573 -7.747 3.579 1.00 0.00 C ATOM 737 O PRO A 51 -1.274 -7.893 4.766 1.00 0.00 O ATOM 738 CB PRO A 51 0.661 -8.719 2.947 1.00 0.00 C ATOM 739 CG PRO A 51 1.427 -7.477 2.621 1.00 0.00 C ATOM 740 CD PRO A 51 0.724 -6.817 1.456 1.00 0.00 C ATOM 0 HA PRO A 51 -1.337 -9.326 2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.690 -8.933 4.015 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.079 -9.587 2.437 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.460 -6.808 3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.459 -7.717 2.363 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.551 -5.757 1.643 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.314 -6.888 0.542 1.00 0.00 H new ATOM 748 N ARG A 52 -2.553 -6.943 3.178 1.00 0.00 N ATOM 749 CA ARG A 52 -3.361 -6.199 4.132 1.00 0.00 C ATOM 750 C ARG A 52 -4.804 -6.059 3.656 1.00 0.00 C ATOM 751 O ARG A 52 -5.733 -6.430 4.376 1.00 0.00 O ATOM 752 CB ARG A 52 -2.762 -4.815 4.380 1.00 0.00 C ATOM 753 CG ARG A 52 -3.266 -4.166 5.660 1.00 0.00 C ATOM 754 CD ARG A 52 -2.535 -2.870 5.959 1.00 0.00 C ATOM 755 NE ARG A 52 -1.932 -2.871 7.293 1.00 0.00 N ATOM 756 CZ ARG A 52 -2.473 -2.292 8.369 1.00 0.00 C ATOM 757 NH1 ARG A 52 -3.658 -1.697 8.293 1.00 0.00 N ATOM 758 NH2 ARG A 52 -1.837 -2.327 9.530 1.00 0.00 N ATOM 0 H ARG A 52 -2.805 -6.792 2.201 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.363 -6.762 5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.676 -4.899 4.426 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.997 -4.168 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.334 -3.969 5.572 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.137 -4.857 6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.758 -2.712 5.211 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.231 -2.035 5.877 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.037 -3.346 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.164 -1.679 7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.062 -1.258 9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.934 -2.796 9.603 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.250 -1.885 10.351 1.00 0.00 H new