USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -3.51! C(o=-3.5!,f=-4.5!) USER MOD Single : A 21 THR OG1 : rot 159:sc= -1.68! USER MOD Single : A 26 SER OG : rot 32:sc= 0.722 USER MOD Single : A 37 ASN : amide:sc= -0.527 K(o=-0.53,f=-1.3) USER MOD Single : A 60 SER OG : rot -36:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.186 -9.282 1.025 1.00 0.00 N ATOM 83 CA CYS A 9 3.003 -8.359 0.244 1.00 0.00 C ATOM 84 C CYS A 9 3.138 -7.017 0.954 1.00 0.00 C ATOM 85 O CYS A 9 2.158 -6.469 1.460 1.00 0.00 O ATOM 86 CB CYS A 9 2.395 -8.157 -1.145 1.00 0.00 C ATOM 87 SG CYS A 9 2.554 -9.589 -2.237 1.00 0.00 S ATOM 0 HA CYS A 9 3.997 -8.794 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.338 -7.913 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.873 -7.299 -1.617 1.00 0.00 H new ATOM 0 HG CYS A 9 2.008 -9.321 -3.386 1.00 0.00 H new ATOM 93 N PHE A 10 4.359 -6.492 0.991 1.00 0.00 N ATOM 94 CA PHE A 10 4.622 -5.215 1.642 1.00 0.00 C ATOM 95 C PHE A 10 5.190 -4.205 0.649 1.00 0.00 C ATOM 96 O PHE A 10 5.923 -4.567 -0.271 1.00 0.00 O ATOM 97 CB PHE A 10 5.596 -5.403 2.807 1.00 0.00 C ATOM 98 CG PHE A 10 5.005 -6.154 3.967 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.180 -5.513 4.876 1.00 0.00 C ATOM 100 CD2 PHE A 10 5.276 -7.501 4.147 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.634 -6.200 5.944 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.733 -8.194 5.212 1.00 0.00 C ATOM 103 CZ PHE A 10 3.912 -7.543 6.113 1.00 0.00 C ATOM 0 H PHE A 10 5.181 -6.932 0.578 1.00 0.00 H new ATOM 0 HA PHE A 10 3.677 -4.830 2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.478 -5.936 2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.932 -4.425 3.151 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.960 -4.463 4.749 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.919 -8.015 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.991 -5.688 6.645 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.950 -9.244 5.340 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.489 -8.083 6.947 1.00 0.00 H new ATOM 113 N VAL A 11 4.845 -2.935 0.843 1.00 0.00 N ATOM 114 CA VAL A 11 5.320 -1.872 -0.035 1.00 0.00 C ATOM 115 C VAL A 11 5.773 -0.658 0.769 1.00 0.00 C ATOM 116 O VAL A 11 5.228 -0.365 1.833 1.00 0.00 O ATOM 117 CB VAL A 11 4.228 -1.436 -1.030 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.743 -2.625 -1.845 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.071 -0.776 -0.296 1.00 0.00 C ATOM 0 H VAL A 11 4.239 -2.618 1.600 1.00 0.00 H new ATOM 0 HA VAL A 11 6.167 -2.274 -0.590 1.00 0.00 H new ATOM 0 HB VAL A 11 4.657 -0.706 -1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.972 -2.298 -2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.579 -3.050 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.331 -3.381 -1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.309 -0.474 -1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.641 -1.482 0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.433 0.102 0.239 1.00 0.00 H new ATOM 129 N LYS A 12 6.775 0.045 0.252 1.00 0.00 N ATOM 130 CA LYS A 12 7.303 1.229 0.919 1.00 0.00 C ATOM 131 C LYS A 12 6.806 2.502 0.242 1.00 0.00 C ATOM 132 O LYS A 12 6.945 2.667 -0.970 1.00 0.00 O ATOM 133 CB LYS A 12 8.833 1.202 0.917 1.00 0.00 C ATOM 134 CG LYS A 12 9.457 1.965 2.072 1.00 0.00 C ATOM 135 CD LYS A 12 10.969 1.811 2.091 1.00 0.00 C ATOM 136 CE LYS A 12 11.633 2.704 1.054 1.00 0.00 C ATOM 137 NZ LYS A 12 13.076 2.920 1.351 1.00 0.00 N ATOM 0 H LYS A 12 7.238 -0.185 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 12 6.947 1.223 1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.170 0.166 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.194 1.622 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.199 3.021 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.042 1.605 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.349 2.058 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.232 0.771 1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.529 2.254 0.067 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.121 3.666 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.492 3.533 0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.175 3.373 2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.570 2.005 1.357 1.00 0.00 H new ATOM 151 N ALA A 13 6.227 3.400 1.033 1.00 0.00 N ATOM 152 CA ALA A 13 5.713 4.660 0.509 1.00 0.00 C ATOM 153 C ALA A 13 6.849 5.577 0.070 1.00 0.00 C ATOM 154 O ALA A 13 7.490 6.229 0.895 1.00 0.00 O ATOM 155 CB ALA A 13 4.848 5.351 1.553 1.00 0.00 C ATOM 0 H ALA A 13 6.102 3.278 2.038 1.00 0.00 H new ATOM 0 HA ALA A 13 5.102 4.439 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.471 6.290 1.149 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.009 4.706 1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.443 5.552 2.444 1.00 0.00 H new ATOM 161 N LEU A 14 7.095 5.622 -1.235 1.00 0.00 N ATOM 162 CA LEU A 14 8.156 6.459 -1.785 1.00 0.00 C ATOM 163 C LEU A 14 7.997 7.907 -1.332 1.00 0.00 C ATOM 164 O LEU A 14 8.979 8.584 -1.028 1.00 0.00 O ATOM 165 CB LEU A 14 8.149 6.387 -3.313 1.00 0.00 C ATOM 166 CG LEU A 14 8.429 5.012 -3.921 1.00 0.00 C ATOM 167 CD1 LEU A 14 7.896 4.940 -5.344 1.00 0.00 C ATOM 168 CD2 LEU A 14 9.920 4.710 -3.892 1.00 0.00 C ATOM 0 H LEU A 14 6.574 5.089 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 14 9.110 6.084 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.177 6.728 -3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.892 7.088 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 14 7.915 4.259 -3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.104 3.955 -5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.820 5.112 -5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.382 5.702 -5.954 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.101 3.728 -4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.456 5.466 -4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.273 4.719 -2.861 1.00 0.00 H new ATOM 180 N TYR A 15 6.754 8.374 -1.287 1.00 0.00 N ATOM 181 CA TYR A 15 6.466 9.741 -0.871 1.00 0.00 C ATOM 182 C TYR A 15 5.527 9.759 0.331 1.00 0.00 C ATOM 183 O TYR A 15 4.902 8.751 0.659 1.00 0.00 O ATOM 184 CB TYR A 15 5.848 10.529 -2.027 1.00 0.00 C ATOM 185 CG TYR A 15 6.668 10.484 -3.297 1.00 0.00 C ATOM 186 CD1 TYR A 15 6.556 9.419 -4.182 1.00 0.00 C ATOM 187 CD2 TYR A 15 7.554 11.507 -3.612 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.304 9.373 -5.343 1.00 0.00 C ATOM 189 CE2 TYR A 15 8.304 11.471 -4.771 1.00 0.00 C ATOM 190 CZ TYR A 15 8.175 10.402 -5.633 1.00 0.00 C ATOM 191 OH TYR A 15 8.922 10.361 -6.789 1.00 0.00 O ATOM 0 H TYR A 15 5.930 7.826 -1.534 1.00 0.00 H new ATOM 0 HA TYR A 15 7.406 10.211 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.853 10.135 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.723 11.568 -1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.873 8.613 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.658 12.345 -2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.207 8.536 -6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.987 12.275 -5.001 1.00 0.00 H new ATOM 0 HH TYR A 15 9.484 11.162 -6.844 1.00 0.00 H new ATOM 201 N ASP A 16 5.434 10.913 0.983 1.00 0.00 N ATOM 202 CA ASP A 16 4.570 11.064 2.148 1.00 0.00 C ATOM 203 C ASP A 16 3.120 11.279 1.726 1.00 0.00 C ATOM 204 O ASP A 16 2.772 12.322 1.171 1.00 0.00 O ATOM 205 CB ASP A 16 5.042 12.236 3.011 1.00 0.00 C ATOM 206 CG ASP A 16 5.501 13.418 2.180 1.00 0.00 C ATOM 207 OD1 ASP A 16 4.939 13.627 1.085 1.00 0.00 O ATOM 208 OD2 ASP A 16 6.423 14.134 2.625 1.00 0.00 O ATOM 0 H ASP A 16 5.946 11.757 0.725 1.00 0.00 H new ATOM 0 HA ASP A 16 4.627 10.146 2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.230 12.550 3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.860 11.906 3.651 1.00 0.00 H new ATOM 213 N TYR A 17 2.279 10.286 1.990 1.00 0.00 N ATOM 214 CA TYR A 17 0.867 10.364 1.633 1.00 0.00 C ATOM 215 C TYR A 17 0.049 10.957 2.776 1.00 0.00 C ATOM 216 O TYR A 17 0.048 10.432 3.890 1.00 0.00 O ATOM 217 CB TYR A 17 0.332 8.977 1.274 1.00 0.00 C ATOM 218 CG TYR A 17 -0.955 9.011 0.481 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.137 9.460 1.058 1.00 0.00 C ATOM 220 CD2 TYR A 17 -0.990 8.594 -0.843 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.316 9.493 0.338 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.163 8.624 -1.571 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.324 9.074 -0.977 1.00 0.00 C ATOM 224 OH TYR A 17 -4.495 9.104 -1.698 1.00 0.00 O ATOM 0 H TYR A 17 2.550 9.417 2.450 1.00 0.00 H new ATOM 0 HA TYR A 17 0.773 11.017 0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.089 8.442 0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.169 8.411 2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.134 9.789 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.084 8.240 -1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.226 9.845 0.802 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.171 8.297 -2.600 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.328 8.777 -2.607 1.00 0.00 H new ATOM 234 N GLU A 18 -0.647 12.053 2.491 1.00 0.00 N ATOM 235 CA GLU A 18 -1.469 12.718 3.496 1.00 0.00 C ATOM 236 C GLU A 18 -2.953 12.490 3.221 1.00 0.00 C ATOM 237 O GLU A 18 -3.628 13.346 2.650 1.00 0.00 O ATOM 238 CB GLU A 18 -1.169 14.218 3.522 1.00 0.00 C ATOM 239 CG GLU A 18 -0.032 14.594 4.458 1.00 0.00 C ATOM 240 CD GLU A 18 -0.190 15.987 5.036 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.940 16.139 6.023 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.438 16.925 4.502 1.00 0.00 O ATOM 0 H GLU A 18 -0.658 12.499 1.574 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.226 12.290 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.922 14.548 2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.069 14.755 3.822 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.018 13.870 5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.913 14.533 3.918 1.00 0.00 H new ATOM 249 N GLY A 19 -3.454 11.329 3.631 1.00 0.00 N ATOM 250 CA GLY A 19 -4.854 11.008 3.420 1.00 0.00 C ATOM 251 C GLY A 19 -5.777 12.125 3.864 1.00 0.00 C ATOM 252 O GLY A 19 -5.693 12.594 4.999 1.00 0.00 O ATOM 0 H GLY A 19 -2.915 10.604 4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.021 10.801 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.101 10.098 3.966 1.00 0.00 H new ATOM 256 N GLN A 20 -6.660 12.553 2.967 1.00 0.00 N ATOM 257 CA GLN A 20 -7.601 13.624 3.272 1.00 0.00 C ATOM 258 C GLN A 20 -8.700 13.132 4.209 1.00 0.00 C ATOM 259 O GLN A 20 -9.131 13.852 5.110 1.00 0.00 O ATOM 260 CB GLN A 20 -8.220 14.170 1.985 1.00 0.00 C ATOM 261 CG GLN A 20 -7.230 14.913 1.102 1.00 0.00 C ATOM 262 CD GLN A 20 -6.078 14.036 0.652 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.283 12.939 0.132 1.00 0.00 O ATOM 264 NE2 GLN A 20 -4.856 14.517 0.851 1.00 0.00 N ATOM 0 H GLN A 20 -6.743 12.174 2.024 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.053 14.423 3.771 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.650 13.343 1.419 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.040 14.841 2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.750 15.301 0.226 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.837 15.772 1.646 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.732 15.431 1.286 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.041 13.972 0.569 1.00 0.00 H new ATOM 273 N THR A 21 -9.149 11.900 3.992 1.00 0.00 N ATOM 274 CA THR A 21 -10.198 11.312 4.815 1.00 0.00 C ATOM 275 C THR A 21 -9.731 10.008 5.452 1.00 0.00 C ATOM 276 O THR A 21 -8.620 9.544 5.197 1.00 0.00 O ATOM 277 CB THR A 21 -11.472 11.042 3.993 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.141 10.327 2.797 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.172 12.344 3.635 1.00 0.00 C ATOM 0 H THR A 21 -8.802 11.290 3.252 1.00 0.00 H new ATOM 0 HA THR A 21 -10.427 12.034 5.599 1.00 0.00 H new ATOM 0 HB THR A 21 -12.148 10.440 4.600 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.939 9.872 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.069 12.127 3.055 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.449 12.871 4.548 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.500 12.968 3.045 1.00 0.00 H new ATOM 287 N ASP A 22 -10.587 9.420 6.280 1.00 0.00 N ATOM 288 CA ASP A 22 -10.263 8.167 6.953 1.00 0.00 C ATOM 289 C ASP A 22 -10.199 7.016 5.954 1.00 0.00 C ATOM 290 O ASP A 22 -9.319 6.159 6.035 1.00 0.00 O ATOM 291 CB ASP A 22 -11.299 7.862 8.036 1.00 0.00 C ATOM 292 CG ASP A 22 -12.707 7.771 7.482 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.198 8.783 6.940 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.318 6.687 7.590 1.00 0.00 O ATOM 0 H ASP A 22 -11.511 9.791 6.502 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.284 8.275 7.419 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.043 6.922 8.525 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.262 8.639 8.799 1.00 0.00 H new ATOM 299 N ASP A 23 -11.137 7.002 5.014 1.00 0.00 N ATOM 300 CA ASP A 23 -11.188 5.955 4.000 1.00 0.00 C ATOM 301 C ASP A 23 -9.810 5.728 3.385 1.00 0.00 C ATOM 302 O ASP A 23 -9.422 4.592 3.114 1.00 0.00 O ATOM 303 CB ASP A 23 -12.193 6.323 2.907 1.00 0.00 C ATOM 304 CG ASP A 23 -12.193 7.806 2.595 1.00 0.00 C ATOM 305 OD1 ASP A 23 -12.803 8.576 3.367 1.00 0.00 O ATOM 306 OD2 ASP A 23 -11.582 8.198 1.579 1.00 0.00 O ATOM 0 H ASP A 23 -11.873 7.704 4.933 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.509 5.031 4.482 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.960 5.764 2.001 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.192 6.021 3.220 1.00 0.00 H new ATOM 311 N GLU A 24 -9.078 6.816 3.167 1.00 0.00 N ATOM 312 CA GLU A 24 -7.745 6.734 2.582 1.00 0.00 C ATOM 313 C GLU A 24 -6.705 6.389 3.644 1.00 0.00 C ATOM 314 O GLU A 24 -7.031 6.236 4.822 1.00 0.00 O ATOM 315 CB GLU A 24 -7.379 8.056 1.904 1.00 0.00 C ATOM 316 CG GLU A 24 -8.066 8.265 0.565 1.00 0.00 C ATOM 317 CD GLU A 24 -7.493 9.436 -0.209 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.955 10.363 0.432 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.582 9.425 -1.454 1.00 0.00 O ATOM 0 H GLU A 24 -9.385 7.764 3.386 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.752 5.941 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.639 8.880 2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.299 8.093 1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.972 7.358 -0.033 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.131 8.429 0.729 1.00 0.00 H new ATOM 326 N LEU A 25 -5.452 6.268 3.219 1.00 0.00 N ATOM 327 CA LEU A 25 -4.363 5.941 4.133 1.00 0.00 C ATOM 328 C LEU A 25 -3.289 7.024 4.110 1.00 0.00 C ATOM 329 O LEU A 25 -2.880 7.484 3.044 1.00 0.00 O ATOM 330 CB LEU A 25 -3.749 4.590 3.762 1.00 0.00 C ATOM 331 CG LEU A 25 -3.114 3.804 4.910 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.181 3.316 5.877 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.305 2.633 4.370 1.00 0.00 C ATOM 0 H LEU A 25 -5.165 6.391 2.248 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.772 5.883 5.141 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.525 3.972 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.990 4.756 2.998 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.439 4.468 5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.710 2.759 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.718 4.171 6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.881 2.668 5.350 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.860 2.085 5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.959 1.969 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.516 3.006 3.717 1.00 0.00 H new ATOM 345 N SER A 26 -2.836 7.425 5.294 1.00 0.00 N ATOM 346 CA SER A 26 -1.811 8.456 5.410 1.00 0.00 C ATOM 347 C SER A 26 -0.539 7.889 6.035 1.00 0.00 C ATOM 348 O SER A 26 -0.536 7.471 7.193 1.00 0.00 O ATOM 349 CB SER A 26 -2.327 9.626 6.249 1.00 0.00 C ATOM 350 OG SER A 26 -2.553 9.231 7.591 1.00 0.00 O ATOM 0 H SER A 26 -3.162 7.052 6.186 1.00 0.00 H new ATOM 0 HA SER A 26 -1.575 8.814 4.408 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.605 10.442 6.224 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.253 10.006 5.818 1.00 0.00 H new ATOM 0 HG SER A 26 -1.906 8.539 7.842 1.00 0.00 H new ATOM 356 N PHE A 27 0.539 7.877 5.259 1.00 0.00 N ATOM 357 CA PHE A 27 1.818 7.361 5.734 1.00 0.00 C ATOM 358 C PHE A 27 2.956 8.311 5.374 1.00 0.00 C ATOM 359 O PHE A 27 2.944 8.968 4.332 1.00 0.00 O ATOM 360 CB PHE A 27 2.086 5.977 5.140 1.00 0.00 C ATOM 361 CG PHE A 27 1.469 5.777 3.785 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.049 6.332 2.656 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.309 5.033 3.641 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.482 6.150 1.409 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.262 4.847 2.396 1.00 0.00 C ATOM 366 CZ PHE A 27 0.326 5.405 1.278 1.00 0.00 C ATOM 0 H PHE A 27 0.553 8.219 4.298 1.00 0.00 H new ATOM 0 HA PHE A 27 1.767 7.279 6.820 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.163 5.824 5.066 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.702 5.217 5.821 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.954 6.913 2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.154 4.593 4.512 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.943 6.590 0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.167 4.266 2.298 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.117 5.259 0.304 1.00 0.00 H new ATOM 376 N PRO A 28 3.963 8.388 6.256 1.00 0.00 N ATOM 377 CA PRO A 28 5.128 9.255 6.054 1.00 0.00 C ATOM 378 C PRO A 28 6.026 8.765 4.923 1.00 0.00 C ATOM 379 O PRO A 28 5.950 7.606 4.517 1.00 0.00 O ATOM 380 CB PRO A 28 5.865 9.177 7.393 1.00 0.00 C ATOM 381 CG PRO A 28 5.457 7.868 7.975 1.00 0.00 C ATOM 382 CD PRO A 28 4.043 7.635 7.519 1.00 0.00 C ATOM 0 HA PRO A 28 4.838 10.267 5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.945 9.229 7.254 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.588 10.004 8.046 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.114 7.068 7.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.518 7.889 9.063 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.839 6.575 7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.320 7.998 8.250 1.00 0.00 H new ATOM 390 N GLU A 29 6.875 9.655 4.419 1.00 0.00 N ATOM 391 CA GLU A 29 7.787 9.311 3.334 1.00 0.00 C ATOM 392 C GLU A 29 8.748 8.206 3.761 1.00 0.00 C ATOM 393 O GLU A 29 9.732 8.458 4.455 1.00 0.00 O ATOM 394 CB GLU A 29 8.575 10.545 2.891 1.00 0.00 C ATOM 395 CG GLU A 29 9.537 10.274 1.746 1.00 0.00 C ATOM 396 CD GLU A 29 9.904 11.531 0.982 1.00 0.00 C ATOM 397 OE1 GLU A 29 9.008 12.114 0.334 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.085 11.933 1.031 1.00 0.00 O ATOM 0 H GLU A 29 6.950 10.619 4.744 1.00 0.00 H new ATOM 0 HA GLU A 29 7.193 8.948 2.495 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.875 11.324 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.136 10.932 3.742 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.444 9.815 2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.087 9.555 1.061 1.00 0.00 H new ATOM 405 N GLY A 30 8.454 6.979 3.341 1.00 0.00 N ATOM 406 CA GLY A 30 9.301 5.853 3.689 1.00 0.00 C ATOM 407 C GLY A 30 8.694 4.985 4.775 1.00 0.00 C ATOM 408 O GLY A 30 9.367 4.628 5.741 1.00 0.00 O ATOM 0 H GLY A 30 7.645 6.745 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.478 5.247 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.271 6.221 4.022 1.00 0.00 H new ATOM 412 N ALA A 31 7.418 4.648 4.616 1.00 0.00 N ATOM 413 CA ALA A 31 6.721 3.817 5.590 1.00 0.00 C ATOM 414 C ALA A 31 6.322 2.477 4.983 1.00 0.00 C ATOM 415 O ALA A 31 6.093 2.375 3.777 1.00 0.00 O ATOM 416 CB ALA A 31 5.495 4.544 6.122 1.00 0.00 C ATOM 0 H ALA A 31 6.846 4.938 3.822 1.00 0.00 H new ATOM 0 HA ALA A 31 7.402 3.622 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.984 3.912 6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.803 5.473 6.602 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.819 4.769 5.297 1.00 0.00 H new ATOM 422 N ILE A 32 6.242 1.452 5.824 1.00 0.00 N ATOM 423 CA ILE A 32 5.870 0.118 5.369 1.00 0.00 C ATOM 424 C ILE A 32 4.361 -0.087 5.441 1.00 0.00 C ATOM 425 O ILE A 32 3.711 0.342 6.395 1.00 0.00 O ATOM 426 CB ILE A 32 6.565 -0.975 6.203 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.086 -0.832 6.105 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.127 -2.356 5.737 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.617 -0.977 4.696 1.00 0.00 C ATOM 0 H ILE A 32 6.430 1.519 6.824 1.00 0.00 H new ATOM 0 HA ILE A 32 6.196 0.036 4.332 1.00 0.00 H new ATOM 0 HB ILE A 32 6.274 -0.855 7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.377 0.143 6.496 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.555 -1.583 6.741 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.627 -3.117 6.336 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.048 -2.454 5.853 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.393 -2.487 4.688 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.701 -0.864 4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.357 -1.962 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.176 -0.209 4.060 1.00 0.00 H new ATOM 441 N ILE A 33 3.810 -0.746 4.427 1.00 0.00 N ATOM 442 CA ILE A 33 2.378 -1.010 4.377 1.00 0.00 C ATOM 443 C ILE A 33 2.099 -2.468 4.026 1.00 0.00 C ATOM 444 O ILE A 33 2.726 -3.031 3.128 1.00 0.00 O ATOM 445 CB ILE A 33 1.674 -0.103 3.350 1.00 0.00 C ATOM 446 CG1 ILE A 33 2.016 1.364 3.615 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.168 -0.319 3.398 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.869 2.248 2.396 1.00 0.00 C ATOM 0 H ILE A 33 4.334 -1.107 3.629 1.00 0.00 H new ATOM 0 HA ILE A 33 1.983 -0.796 5.370 1.00 0.00 H new ATOM 0 HB ILE A 33 2.027 -0.364 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.370 1.742 4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.041 1.430 3.980 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.316 0.329 2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.058 -1.360 3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.202 -0.081 4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.128 3.274 2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.535 1.895 1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.838 2.212 2.043 1.00 0.00 H new ATOM 460 N ARG A 34 1.154 -3.072 4.738 1.00 0.00 N ATOM 461 CA ARG A 34 0.792 -4.465 4.501 1.00 0.00 C ATOM 462 C ARG A 34 -0.303 -4.569 3.444 1.00 0.00 C ATOM 463 O ARG A 34 -1.474 -4.306 3.721 1.00 0.00 O ATOM 464 CB ARG A 34 0.325 -5.121 5.802 1.00 0.00 C ATOM 465 CG ARG A 34 0.018 -6.603 5.660 1.00 0.00 C ATOM 466 CD ARG A 34 -0.644 -7.156 6.912 1.00 0.00 C ATOM 467 NE ARG A 34 -1.168 -8.503 6.704 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.533 -9.311 7.694 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.431 -8.910 8.953 1.00 0.00 N ATOM 470 NH2 ARG A 34 -2.001 -10.523 7.424 1.00 0.00 N ATOM 0 H ARG A 34 0.625 -2.619 5.484 1.00 0.00 H new ATOM 0 HA ARG A 34 1.676 -4.988 4.136 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.095 -4.989 6.562 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.567 -4.606 6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.635 -6.760 4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.940 -7.150 5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.078 -7.170 7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.455 -6.494 7.216 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.259 -8.842 5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.072 -7.979 9.164 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.712 -9.532 9.711 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.081 -10.835 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.281 -11.143 8.184 1.00 0.00 H new ATOM 484 N ILE A 35 0.085 -4.955 2.233 1.00 0.00 N ATOM 485 CA ILE A 35 -0.864 -5.094 1.135 1.00 0.00 C ATOM 486 C ILE A 35 -1.847 -6.229 1.399 1.00 0.00 C ATOM 487 O ILE A 35 -1.563 -7.392 1.107 1.00 0.00 O ATOM 488 CB ILE A 35 -0.144 -5.354 -0.201 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.776 -4.181 -0.547 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.157 -5.585 -1.312 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.040 -2.875 -0.746 1.00 0.00 C ATOM 0 H ILE A 35 1.050 -5.177 1.987 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.409 -4.153 1.068 1.00 0.00 H new ATOM 0 HB ILE A 35 0.466 -6.252 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.510 -4.058 0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.329 -4.419 -1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.633 -5.767 -2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.775 -6.449 -1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.791 -4.704 -1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.754 -2.088 -0.988 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.674 -2.981 -1.562 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.491 -2.614 0.169 1.00 0.00 H new ATOM 503 N LEU A 36 -3.004 -5.885 1.953 1.00 0.00 N ATOM 504 CA LEU A 36 -4.032 -6.875 2.255 1.00 0.00 C ATOM 505 C LEU A 36 -4.723 -7.350 0.981 1.00 0.00 C ATOM 506 O LEU A 36 -4.963 -8.543 0.801 1.00 0.00 O ATOM 507 CB LEU A 36 -5.065 -6.289 3.220 1.00 0.00 C ATOM 508 CG LEU A 36 -4.547 -5.909 4.608 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.455 -4.872 5.251 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.434 -7.143 5.491 1.00 0.00 C ATOM 0 H LEU A 36 -3.254 -4.928 2.202 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.549 -7.731 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.499 -5.401 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.871 -7.012 3.341 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.554 -5.474 4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.071 -4.614 6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.485 -3.978 4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.461 -5.280 5.349 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.064 -6.854 6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.415 -7.608 5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.742 -7.853 5.037 1.00 0.00 H new ATOM 522 N ASN A 37 -5.037 -6.408 0.098 1.00 0.00 N ATOM 523 CA ASN A 37 -5.698 -6.730 -1.162 1.00 0.00 C ATOM 524 C ASN A 37 -5.240 -5.790 -2.273 1.00 0.00 C ATOM 525 O ASN A 37 -5.293 -4.568 -2.129 1.00 0.00 O ATOM 526 CB ASN A 37 -7.217 -6.645 -1.000 1.00 0.00 C ATOM 527 CG ASN A 37 -7.754 -7.676 -0.026 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.427 -8.860 -0.116 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.583 -7.230 0.910 1.00 0.00 N ATOM 0 H ASN A 37 -4.845 -5.415 0.231 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.425 -7.749 -1.438 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.487 -5.647 -0.654 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.691 -6.785 -1.971 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.977 -7.877 1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.826 -6.240 0.946 1.00 0.00 H new ATOM 647 N PHE A 46 -6.612 1.155 -7.180 1.00 0.00 N ATOM 648 CA PHE A 46 -6.221 1.352 -5.789 1.00 0.00 C ATOM 649 C PHE A 46 -6.253 0.033 -5.023 1.00 0.00 C ATOM 650 O PHE A 46 -7.025 -0.868 -5.351 1.00 0.00 O ATOM 651 CB PHE A 46 -7.146 2.369 -5.117 1.00 0.00 C ATOM 652 CG PHE A 46 -6.952 3.774 -5.610 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.148 4.086 -6.946 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.576 4.783 -4.739 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.969 5.378 -7.403 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.396 6.077 -5.190 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.594 6.375 -6.523 1.00 0.00 C ATOM 0 HA PHE A 46 -5.200 1.735 -5.775 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.181 2.073 -5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.979 2.344 -4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.444 3.311 -7.638 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.422 4.556 -3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.122 5.608 -8.447 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.101 6.854 -4.500 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.456 7.386 -6.878 1.00 0.00 H new ATOM 667 N TRP A 47 -5.410 -0.072 -4.002 1.00 0.00 N ATOM 668 CA TRP A 47 -5.341 -1.280 -3.189 1.00 0.00 C ATOM 669 C TRP A 47 -5.687 -0.979 -1.735 1.00 0.00 C ATOM 670 O TRP A 47 -5.742 0.181 -1.330 1.00 0.00 O ATOM 671 CB TRP A 47 -3.945 -1.900 -3.277 1.00 0.00 C ATOM 672 CG TRP A 47 -3.584 -2.356 -4.658 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.444 -2.618 -5.686 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.266 -2.604 -5.161 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.740 -3.015 -6.798 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.403 -3.014 -6.502 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.985 -2.518 -4.610 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.306 -3.337 -7.297 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.102 -2.840 -5.400 1.00 0.00 C ATOM 680 CH2 TRP A 47 -0.063 -3.244 -6.731 1.00 0.00 C ATOM 0 H TRP A 47 -4.765 0.665 -3.718 1.00 0.00 H new ATOM 0 HA TRP A 47 -6.071 -1.991 -3.576 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.209 -1.170 -2.939 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.889 -2.749 -2.595 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.519 -2.527 -5.633 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.148 -3.269 -7.698 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.847 -2.206 -3.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.431 -3.650 -8.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.097 -2.779 -4.984 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.807 -3.487 -7.322 1.00 0.00 H new ATOM 691 N GLU A 48 -5.917 -2.031 -0.956 1.00 0.00 N ATOM 692 CA GLU A 48 -6.257 -1.876 0.454 1.00 0.00 C ATOM 693 C GLU A 48 -5.164 -2.460 1.345 1.00 0.00 C ATOM 694 O GLU A 48 -4.735 -3.597 1.155 1.00 0.00 O ATOM 695 CB GLU A 48 -7.594 -2.557 0.756 1.00 0.00 C ATOM 696 CG GLU A 48 -8.356 -1.918 1.906 1.00 0.00 C ATOM 697 CD GLU A 48 -9.843 -2.210 1.853 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.209 -3.381 1.621 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.640 -1.267 2.045 1.00 0.00 O ATOM 0 H GLU A 48 -5.874 -2.998 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.343 -0.810 0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.215 -2.532 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.413 -3.606 0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.952 -2.281 2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.200 -0.839 1.886 1.00 0.00 H new ATOM 706 N GLY A 49 -4.718 -1.671 2.318 1.00 0.00 N ATOM 707 CA GLY A 49 -3.679 -2.125 3.223 1.00 0.00 C ATOM 708 C GLY A 49 -3.757 -1.453 4.579 1.00 0.00 C ATOM 709 O GLY A 49 -4.407 -0.419 4.730 1.00 0.00 O ATOM 0 H GLY A 49 -5.058 -0.726 2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.759 -3.205 3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.703 -1.928 2.779 1.00 0.00 H new ATOM 713 N GLU A 50 -3.094 -2.042 5.569 1.00 0.00 N ATOM 714 CA GLU A 50 -3.094 -1.494 6.921 1.00 0.00 C ATOM 715 C GLU A 50 -1.730 -0.906 7.270 1.00 0.00 C ATOM 716 O GLU A 50 -0.701 -1.566 7.122 1.00 0.00 O ATOM 717 CB GLU A 50 -3.469 -2.578 7.934 1.00 0.00 C ATOM 718 CG GLU A 50 -3.777 -2.035 9.320 1.00 0.00 C ATOM 719 CD GLU A 50 -4.259 -3.110 10.274 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.575 -4.223 9.804 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.320 -2.838 11.491 1.00 0.00 O ATOM 0 H GLU A 50 -2.550 -2.898 5.461 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.835 -0.696 6.962 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.338 -3.123 7.565 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.651 -3.294 8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.882 -1.566 9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.537 -1.257 9.241 1.00 0.00 H new ATOM 793 N ILE A 55 -6.949 0.981 7.941 1.00 0.00 N ATOM 794 CA ILE A 55 -6.873 0.437 6.591 1.00 0.00 C ATOM 795 C ILE A 55 -7.659 1.297 5.607 1.00 0.00 C ATOM 796 O ILE A 55 -8.869 1.468 5.745 1.00 0.00 O ATOM 797 CB ILE A 55 -7.406 -1.006 6.535 1.00 0.00 C ATOM 798 CG1 ILE A 55 -6.607 -1.906 7.480 1.00 0.00 C ATOM 799 CG2 ILE A 55 -7.344 -1.539 5.111 1.00 0.00 C ATOM 800 CD1 ILE A 55 -7.177 -1.969 8.880 1.00 0.00 C ATOM 0 HA ILE A 55 -5.820 0.437 6.309 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.447 -1.005 6.858 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.571 -2.913 7.065 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -5.580 -1.545 7.530 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -7.724 -2.560 5.088 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -7.952 -0.911 4.460 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -6.311 -1.529 4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -6.560 -2.625 9.495 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -7.188 -0.969 9.314 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.194 -2.359 8.841 1.00 0.00 H new ATOM 812 N GLY A 56 -6.962 1.834 4.610 1.00 0.00 N ATOM 813 CA GLY A 56 -7.611 2.668 3.616 1.00 0.00 C ATOM 814 C GLY A 56 -7.306 2.225 2.199 1.00 0.00 C ATOM 815 O GLY A 56 -6.981 1.062 1.961 1.00 0.00 O ATOM 0 H GLY A 56 -5.959 1.706 4.473 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.689 2.646 3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.290 3.701 3.747 1.00 0.00 H new ATOM 819 N VAL A 57 -7.412 3.154 1.254 1.00 0.00 N ATOM 820 CA VAL A 57 -7.145 2.854 -0.147 1.00 0.00 C ATOM 821 C VAL A 57 -6.146 3.841 -0.741 1.00 0.00 C ATOM 822 O VAL A 57 -6.307 5.055 -0.615 1.00 0.00 O ATOM 823 CB VAL A 57 -8.438 2.883 -0.984 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.409 1.816 -0.503 1.00 0.00 C ATOM 825 CG2 VAL A 57 -9.077 4.262 -0.927 1.00 0.00 C ATOM 0 H VAL A 57 -7.681 4.121 1.434 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.722 1.850 -0.180 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.184 2.668 -2.022 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.316 1.851 -1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.947 0.833 -0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.660 1.997 0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.989 4.265 -1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.319 4.509 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.382 5.002 -1.323 1.00 0.00 H new ATOM 835 N PHE A 58 -5.114 3.312 -1.389 1.00 0.00 N ATOM 836 CA PHE A 58 -4.087 4.147 -2.002 1.00 0.00 C ATOM 837 C PHE A 58 -4.003 3.890 -3.504 1.00 0.00 C ATOM 838 O PHE A 58 -4.435 2.852 -4.007 1.00 0.00 O ATOM 839 CB PHE A 58 -2.728 3.882 -1.351 1.00 0.00 C ATOM 840 CG PHE A 58 -2.531 2.452 -0.935 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.295 1.901 0.081 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.583 1.659 -1.560 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.115 0.586 0.467 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.398 0.343 -1.179 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.167 -0.194 -0.165 1.00 0.00 C ATOM 0 H PHE A 58 -4.966 2.309 -1.503 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.360 5.190 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.939 4.161 -2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.621 4.524 -0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.040 2.506 0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.981 2.074 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.715 0.169 1.262 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.654 -0.264 -1.673 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.027 -1.223 0.133 1.00 0.00 H new ATOM 855 N PRO A 59 -3.434 4.857 -4.238 1.00 0.00 N ATOM 856 CA PRO A 59 -3.279 4.760 -5.693 1.00 0.00 C ATOM 857 C PRO A 59 -2.249 3.711 -6.097 1.00 0.00 C ATOM 858 O PRO A 59 -2.005 3.491 -7.284 1.00 0.00 O ATOM 859 CB PRO A 59 -2.804 6.159 -6.094 1.00 0.00 C ATOM 860 CG PRO A 59 -2.145 6.699 -4.872 1.00 0.00 C ATOM 861 CD PRO A 59 -2.897 6.120 -3.705 1.00 0.00 C ATOM 0 HA PRO A 59 -4.204 4.453 -6.182 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.109 6.116 -6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.639 6.787 -6.404 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.093 6.415 -4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.182 7.788 -4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.243 5.949 -2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.693 6.785 -3.370 1.00 0.00 H new ATOM 869 N SER A 60 -1.646 3.066 -5.104 1.00 0.00 N ATOM 870 CA SER A 60 -0.639 2.042 -5.356 1.00 0.00 C ATOM 871 C SER A 60 0.390 2.531 -6.371 1.00 0.00 C ATOM 872 O SER A 60 0.977 1.739 -7.108 1.00 0.00 O ATOM 873 CB SER A 60 -1.301 0.759 -5.863 1.00 0.00 C ATOM 874 OG SER A 60 -1.639 0.867 -7.235 1.00 0.00 O ATOM 0 H SER A 60 -1.837 3.235 -4.116 1.00 0.00 H new ATOM 0 HA SER A 60 -0.127 1.832 -4.417 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.626 -0.084 -5.717 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.198 0.554 -5.279 1.00 0.00 H new ATOM 0 HG SER A 60 -1.927 1.783 -7.430 1.00 0.00 H new ATOM 880 N VAL A 61 0.604 3.843 -6.402 1.00 0.00 N ATOM 881 CA VAL A 61 1.562 4.440 -7.325 1.00 0.00 C ATOM 882 C VAL A 61 2.648 5.202 -6.573 1.00 0.00 C ATOM 883 O VAL A 61 3.735 5.439 -7.101 1.00 0.00 O ATOM 884 CB VAL A 61 0.869 5.397 -8.313 1.00 0.00 C ATOM 885 CG1 VAL A 61 -0.331 4.721 -8.959 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.454 6.680 -7.609 1.00 0.00 C ATOM 0 H VAL A 61 0.127 4.512 -5.798 1.00 0.00 H new ATOM 0 HA VAL A 61 2.016 3.621 -7.883 1.00 0.00 H new ATOM 0 HB VAL A 61 1.578 5.654 -9.100 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.808 5.412 -9.654 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.001 3.833 -9.499 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.045 4.432 -8.188 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.034 7.345 -8.322 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.238 6.444 -6.801 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.336 7.172 -7.199 1.00 0.00 H new ATOM 896 N LEU A 62 2.347 5.582 -5.336 1.00 0.00 N ATOM 897 CA LEU A 62 3.297 6.318 -4.509 1.00 0.00 C ATOM 898 C LEU A 62 4.103 5.367 -3.629 1.00 0.00 C ATOM 899 O LEU A 62 4.848 5.800 -2.750 1.00 0.00 O ATOM 900 CB LEU A 62 2.563 7.338 -3.638 1.00 0.00 C ATOM 901 CG LEU A 62 1.699 8.357 -4.381 1.00 0.00 C ATOM 902 CD1 LEU A 62 0.861 9.163 -3.401 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.568 9.278 -5.225 1.00 0.00 C ATOM 0 H LEU A 62 1.453 5.393 -4.884 1.00 0.00 H new ATOM 0 HA LEU A 62 3.985 6.844 -5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.929 6.797 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.302 7.880 -3.047 1.00 0.00 H new ATOM 0 HG LEU A 62 1.024 7.817 -5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.253 9.883 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.211 8.491 -2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.518 9.693 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.936 9.997 -5.747 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.267 9.810 -4.580 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.124 8.687 -5.953 1.00 0.00 H new ATOM 915 N VAL A 63 3.950 4.070 -3.874 1.00 0.00 N ATOM 916 CA VAL A 63 4.666 3.058 -3.107 1.00 0.00 C ATOM 917 C VAL A 63 5.527 2.187 -4.015 1.00 0.00 C ATOM 918 O VAL A 63 5.301 2.118 -5.222 1.00 0.00 O ATOM 919 CB VAL A 63 3.694 2.157 -2.321 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.850 2.988 -1.367 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.813 1.365 -3.275 1.00 0.00 C ATOM 0 H VAL A 63 3.337 3.695 -4.598 1.00 0.00 H new ATOM 0 HA VAL A 63 5.307 3.589 -2.403 1.00 0.00 H new ATOM 0 HB VAL A 63 4.277 1.450 -1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.169 2.335 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.501 3.506 -0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.274 3.720 -1.934 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.133 0.734 -2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.236 2.053 -3.894 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.438 0.740 -3.913 1.00 0.00 H new ATOM 931 N GLU A 64 6.516 1.522 -3.424 1.00 0.00 N ATOM 932 CA GLU A 64 7.411 0.655 -4.181 1.00 0.00 C ATOM 933 C GLU A 64 7.478 -0.736 -3.557 1.00 0.00 C ATOM 934 O GLU A 64 7.613 -0.876 -2.342 1.00 0.00 O ATOM 935 CB GLU A 64 8.813 1.265 -4.246 1.00 0.00 C ATOM 936 CG GLU A 64 9.583 1.162 -2.940 1.00 0.00 C ATOM 937 CD GLU A 64 11.021 1.625 -3.071 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.664 1.283 -4.085 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.502 2.330 -2.160 1.00 0.00 O ATOM 0 H GLU A 64 6.717 1.567 -2.425 1.00 0.00 H new ATOM 0 HA GLU A 64 7.016 0.562 -5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.380 0.768 -5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.731 2.315 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.081 1.759 -2.179 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.568 0.128 -2.595 1.00 0.00 H new ATOM 946 N GLU A 65 7.382 -1.761 -4.399 1.00 0.00 N ATOM 947 CA GLU A 65 7.430 -3.140 -3.929 1.00 0.00 C ATOM 948 C GLU A 65 8.804 -3.472 -3.354 1.00 0.00 C ATOM 949 O GLU A 65 9.828 -3.003 -3.853 1.00 0.00 O ATOM 950 CB GLU A 65 7.097 -4.103 -5.071 1.00 0.00 C ATOM 951 CG GLU A 65 5.617 -4.160 -5.408 1.00 0.00 C ATOM 952 CD GLU A 65 5.356 -4.676 -6.809 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.836 -5.783 -7.132 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.673 -3.974 -7.584 1.00 0.00 O ATOM 0 H GLU A 65 7.271 -1.662 -5.408 1.00 0.00 H new ATOM 0 HA GLU A 65 6.688 -3.253 -3.139 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.652 -3.804 -5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.439 -5.103 -4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.109 -4.802 -4.688 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.187 -3.164 -5.306 1.00 0.00 H new ATOM 961 N LEU A 66 8.818 -4.283 -2.302 1.00 0.00 N ATOM 962 CA LEU A 66 10.066 -4.678 -1.657 1.00 0.00 C ATOM 963 C LEU A 66 10.534 -6.037 -2.165 1.00 0.00 C ATOM 964 O LEU A 66 9.912 -7.063 -1.887 1.00 0.00 O ATOM 965 CB LEU A 66 9.886 -4.722 -0.139 1.00 0.00 C ATOM 966 CG LEU A 66 9.790 -3.368 0.566 1.00 0.00 C ATOM 967 CD1 LEU A 66 9.070 -3.508 1.898 1.00 0.00 C ATOM 968 CD2 LEU A 66 11.176 -2.772 0.767 1.00 0.00 C ATOM 0 H LEU A 66 7.980 -4.680 -1.877 1.00 0.00 H new ATOM 0 HA LEU A 66 10.826 -3.937 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.982 -5.289 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.722 -5.274 0.290 1.00 0.00 H new ATOM 0 HG LEU A 66 9.213 -2.692 -0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 66 9.012 -2.534 2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.063 -3.890 1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.618 -4.200 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.088 -1.809 1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.777 -3.446 1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.656 -2.633 -0.202 1.00 0.00 H new