USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0892) USER MOD Set 1.2: A 47 SER OG : rot -130:sc= -0.333 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.79 K(o=-0.79,f=-0.013) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -2.2! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -59:sc= -0.269! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= -0.938 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -9.187 7.797 -1.965 1.00 0.00 N ATOM 106 CA ALA A 9 -8.138 7.792 -0.910 1.00 0.00 C ATOM 107 C ALA A 9 -8.643 7.030 0.316 1.00 0.00 C ATOM 108 O ALA A 9 -7.981 6.147 0.824 1.00 0.00 O ATOM 109 CB ALA A 9 -7.806 9.232 -0.516 1.00 0.00 C ATOM 0 HA ALA A 9 -7.242 7.303 -1.293 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.038 9.230 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.441 9.773 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.703 9.721 -0.135 1.00 0.00 H new ATOM 115 N ALA A 10 -9.809 7.364 0.800 1.00 0.00 N ATOM 116 CA ALA A 10 -10.341 6.654 1.995 1.00 0.00 C ATOM 117 C ALA A 10 -10.581 5.188 1.654 1.00 0.00 C ATOM 118 O ALA A 10 -10.227 4.311 2.406 1.00 0.00 O ATOM 119 CB ALA A 10 -11.654 7.289 2.438 1.00 0.00 C ATOM 0 H ALA A 10 -10.412 8.094 0.421 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.614 6.729 2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.036 6.763 3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.485 8.336 2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.381 7.223 1.629 1.00 0.00 H new ATOM 125 N PHE A 11 -11.179 4.910 0.522 1.00 0.00 N ATOM 126 CA PHE A 11 -11.430 3.485 0.151 1.00 0.00 C ATOM 127 C PHE A 11 -10.191 2.661 0.490 1.00 0.00 C ATOM 128 O PHE A 11 -10.284 1.563 0.998 1.00 0.00 O ATOM 129 CB PHE A 11 -11.724 3.380 -1.345 1.00 0.00 C ATOM 130 CG PHE A 11 -13.008 2.609 -1.548 1.00 0.00 C ATOM 131 CD1 PHE A 11 -14.241 3.235 -1.328 1.00 0.00 C ATOM 132 CD2 PHE A 11 -12.966 1.268 -1.953 1.00 0.00 C ATOM 133 CE1 PHE A 11 -15.431 2.522 -1.514 1.00 0.00 C ATOM 134 CE2 PHE A 11 -14.157 0.556 -2.138 1.00 0.00 C ATOM 135 CZ PHE A 11 -15.390 1.183 -1.919 1.00 0.00 C ATOM 0 H PHE A 11 -11.501 5.602 -0.155 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.289 3.108 0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.811 4.375 -1.781 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.901 2.879 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.274 4.268 -1.015 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.015 0.784 -2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -16.382 3.006 -1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.125 -0.478 -2.450 1.00 0.00 H new ATOM 0 HZ PHE A 11 -16.309 0.634 -2.063 1.00 0.00 H new ATOM 145 N ASP A 12 -9.030 3.193 0.232 1.00 0.00 N ATOM 146 CA ASP A 12 -7.785 2.451 0.559 1.00 0.00 C ATOM 147 C ASP A 12 -7.612 2.436 2.078 1.00 0.00 C ATOM 148 O ASP A 12 -7.255 1.433 2.666 1.00 0.00 O ATOM 149 CB ASP A 12 -6.587 3.151 -0.089 1.00 0.00 C ATOM 150 CG ASP A 12 -6.109 2.336 -1.293 1.00 0.00 C ATOM 151 OD1 ASP A 12 -6.689 1.294 -1.546 1.00 0.00 O ATOM 152 OD2 ASP A 12 -5.171 2.770 -1.941 1.00 0.00 O ATOM 0 H ASP A 12 -8.891 4.110 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.847 1.430 0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.867 4.156 -0.405 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.779 3.258 0.635 1.00 0.00 H new ATOM 157 N SER A 13 -7.868 3.545 2.718 1.00 0.00 N ATOM 158 CA SER A 13 -7.728 3.606 4.199 1.00 0.00 C ATOM 159 C SER A 13 -8.878 2.833 4.857 1.00 0.00 C ATOM 160 O SER A 13 -8.693 1.743 5.360 1.00 0.00 O ATOM 161 CB SER A 13 -7.772 5.065 4.655 1.00 0.00 C ATOM 162 OG SER A 13 -6.450 5.513 4.928 1.00 0.00 O ATOM 0 H SER A 13 -8.169 4.414 2.276 1.00 0.00 H new ATOM 0 HA SER A 13 -6.777 3.160 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.226 5.686 3.883 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.392 5.161 5.546 1.00 0.00 H new ATOM 0 HG SER A 13 -6.475 6.449 5.219 1.00 0.00 H new ATOM 168 N LEU A 14 -10.064 3.395 4.867 1.00 0.00 N ATOM 169 CA LEU A 14 -11.220 2.693 5.503 1.00 0.00 C ATOM 170 C LEU A 14 -11.188 1.197 5.160 1.00 0.00 C ATOM 171 O LEU A 14 -11.510 0.362 5.981 1.00 0.00 O ATOM 172 CB LEU A 14 -12.537 3.307 5.004 1.00 0.00 C ATOM 173 CG LEU A 14 -12.674 3.090 3.495 1.00 0.00 C ATOM 174 CD1 LEU A 14 -13.489 1.822 3.229 1.00 0.00 C ATOM 175 CD2 LEU A 14 -13.388 4.293 2.872 1.00 0.00 C ATOM 0 H LEU A 14 -10.279 4.307 4.463 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.150 2.810 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.380 2.852 5.524 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.560 4.373 5.231 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.683 2.982 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.585 1.670 2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.983 0.965 3.673 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.480 1.927 3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.487 4.141 1.797 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.378 4.399 3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.808 5.197 3.059 1.00 0.00 H new ATOM 187 N GLN A 15 -10.807 0.848 3.958 1.00 0.00 N ATOM 188 CA GLN A 15 -10.766 -0.596 3.585 1.00 0.00 C ATOM 189 C GLN A 15 -9.759 -1.324 4.474 1.00 0.00 C ATOM 190 O GLN A 15 -10.081 -2.303 5.117 1.00 0.00 O ATOM 191 CB GLN A 15 -10.354 -0.739 2.118 1.00 0.00 C ATOM 192 CG GLN A 15 -10.192 -2.221 1.770 1.00 0.00 C ATOM 193 CD GLN A 15 -11.553 -2.817 1.391 1.00 0.00 C ATOM 194 OE1 GLN A 15 -11.807 -3.093 0.235 1.00 0.00 O ATOM 195 NE2 GLN A 15 -12.444 -3.025 2.323 1.00 0.00 N ATOM 0 H GLN A 15 -10.524 1.497 3.223 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.755 -1.033 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.106 -0.284 1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.418 -0.209 1.940 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.492 -2.335 0.943 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.773 -2.760 2.620 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.231 -2.793 3.293 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.353 -3.419 2.081 1.00 0.00 H new ATOM 204 N ALA A 16 -8.541 -0.859 4.522 1.00 0.00 N ATOM 205 CA ALA A 16 -7.529 -1.538 5.376 1.00 0.00 C ATOM 206 C ALA A 16 -7.703 -1.108 6.830 1.00 0.00 C ATOM 207 O ALA A 16 -6.934 -1.473 7.696 1.00 0.00 O ATOM 208 CB ALA A 16 -6.122 -1.180 4.894 1.00 0.00 C ATOM 0 H ALA A 16 -8.205 -0.043 4.010 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.668 -2.617 5.305 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.384 -1.679 5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.998 -1.504 3.861 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.980 -0.101 4.955 1.00 0.00 H new ATOM 214 N SER A 17 -8.706 -0.343 7.101 1.00 0.00 N ATOM 215 CA SER A 17 -8.950 0.112 8.499 1.00 0.00 C ATOM 216 C SER A 17 -9.721 -0.969 9.273 1.00 0.00 C ATOM 217 O SER A 17 -10.638 -0.669 10.012 1.00 0.00 O ATOM 218 CB SER A 17 -9.767 1.402 8.478 1.00 0.00 C ATOM 219 OG SER A 17 -9.160 2.356 9.342 1.00 0.00 O ATOM 0 H SER A 17 -9.379 -0.005 6.413 1.00 0.00 H new ATOM 0 HA SER A 17 -7.994 0.292 8.990 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.821 1.796 7.463 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.790 1.204 8.798 1.00 0.00 H new ATOM 0 HG SER A 17 -9.681 3.186 9.330 1.00 0.00 H new ATOM 225 N ALA A 18 -9.374 -2.220 9.111 1.00 0.00 N ATOM 226 CA ALA A 18 -10.119 -3.288 9.847 1.00 0.00 C ATOM 227 C ALA A 18 -11.601 -3.195 9.525 1.00 0.00 C ATOM 228 O ALA A 18 -12.441 -3.596 10.306 1.00 0.00 O ATOM 229 CB ALA A 18 -9.929 -3.119 11.340 1.00 0.00 C ATOM 0 H ALA A 18 -8.618 -2.547 8.510 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.733 -4.260 9.538 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.475 -3.901 11.867 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.869 -3.191 11.582 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.306 -2.143 11.647 1.00 0.00 H new ATOM 235 N THR A 19 -11.938 -2.686 8.381 1.00 0.00 N ATOM 236 CA THR A 19 -13.373 -2.593 8.020 1.00 0.00 C ATOM 237 C THR A 19 -13.780 -3.896 7.343 1.00 0.00 C ATOM 238 O THR A 19 -13.368 -4.176 6.242 1.00 0.00 O ATOM 239 CB THR A 19 -13.602 -1.401 7.072 1.00 0.00 C ATOM 240 OG1 THR A 19 -14.994 -1.135 6.980 1.00 0.00 O ATOM 241 CG2 THR A 19 -13.054 -1.720 5.681 1.00 0.00 C ATOM 0 H THR A 19 -11.286 -2.331 7.682 1.00 0.00 H new ATOM 0 HA THR A 19 -13.977 -2.436 8.913 1.00 0.00 H new ATOM 0 HB THR A 19 -13.083 -0.528 7.466 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.143 -0.376 6.379 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.222 -0.870 5.020 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.985 -1.922 5.749 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.564 -2.597 5.281 1.00 0.00 H new ATOM 249 N GLU A 20 -14.573 -4.706 8.017 1.00 0.00 N ATOM 250 CA GLU A 20 -15.010 -6.023 7.438 1.00 0.00 C ATOM 251 C GLU A 20 -13.976 -7.077 7.739 1.00 0.00 C ATOM 252 O GLU A 20 -14.258 -8.131 8.275 1.00 0.00 O ATOM 253 CB GLU A 20 -15.174 -5.915 5.919 1.00 0.00 C ATOM 254 CG GLU A 20 -16.025 -4.689 5.571 1.00 0.00 C ATOM 255 CD GLU A 20 -17.265 -4.656 6.464 1.00 0.00 C ATOM 256 OE1 GLU A 20 -17.863 -5.702 6.652 1.00 0.00 O ATOM 257 OE2 GLU A 20 -17.596 -3.585 6.945 1.00 0.00 O ATOM 0 H GLU A 20 -14.937 -4.508 8.949 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.966 -6.295 7.885 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -14.196 -5.836 5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -15.645 -6.818 5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -15.442 -3.778 5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -16.320 -4.724 4.522 1.00 0.00 H new ATOM 264 N TYR A 21 -12.804 -6.792 7.390 1.00 0.00 N ATOM 265 CA TYR A 21 -11.690 -7.705 7.600 1.00 0.00 C ATOM 266 C TYR A 21 -10.491 -6.863 7.973 1.00 0.00 C ATOM 267 O TYR A 21 -9.802 -7.134 8.930 1.00 0.00 O ATOM 268 CB TYR A 21 -11.369 -8.438 6.300 1.00 0.00 C ATOM 269 CG TYR A 21 -12.144 -7.861 5.128 1.00 0.00 C ATOM 270 CD1 TYR A 21 -13.512 -8.117 4.985 1.00 0.00 C ATOM 271 CD2 TYR A 21 -11.478 -7.071 4.182 1.00 0.00 C ATOM 272 CE1 TYR A 21 -14.213 -7.580 3.893 1.00 0.00 C ATOM 273 CE2 TYR A 21 -12.178 -6.537 3.095 1.00 0.00 C ATOM 274 CZ TYR A 21 -13.545 -6.791 2.951 1.00 0.00 C ATOM 275 OH TYR A 21 -14.235 -6.264 1.878 1.00 0.00 O ATOM 0 H TYR A 21 -12.545 -5.914 6.940 1.00 0.00 H new ATOM 0 HA TYR A 21 -11.936 -8.432 8.374 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -10.300 -8.371 6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.608 -9.496 6.409 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.028 -8.726 5.713 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.422 -6.874 4.292 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.269 -7.776 3.781 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.662 -5.928 2.367 1.00 0.00 H new ATOM 0 HH TYR A 21 -13.622 -5.740 1.321 1.00 0.00 H new ATOM 285 N ILE A 22 -10.270 -5.825 7.185 1.00 0.00 N ATOM 286 CA ILE A 22 -9.121 -4.864 7.394 1.00 0.00 C ATOM 287 C ILE A 22 -8.412 -4.653 6.070 1.00 0.00 C ATOM 288 O ILE A 22 -7.219 -4.497 6.031 1.00 0.00 O ATOM 289 CB ILE A 22 -8.094 -5.405 8.412 1.00 0.00 C ATOM 290 CG1 ILE A 22 -6.975 -4.379 8.579 1.00 0.00 C ATOM 291 CG2 ILE A 22 -7.499 -6.719 7.902 1.00 0.00 C ATOM 292 CD1 ILE A 22 -6.820 -4.018 10.056 1.00 0.00 C ATOM 0 H ILE A 22 -10.856 -5.597 6.382 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.532 -3.932 7.781 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.588 -5.582 9.368 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.039 -4.783 8.194 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.200 -3.484 7.998 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.775 -7.095 8.625 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.295 -7.452 7.770 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.002 -6.547 6.947 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.021 -3.286 10.170 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.754 -3.596 10.427 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.575 -4.914 10.626 1.00 0.00 H new ATOM 304 N GLY A 23 -9.123 -4.665 4.968 1.00 0.00 N ATOM 305 CA GLY A 23 -8.432 -4.493 3.664 1.00 0.00 C ATOM 306 C GLY A 23 -7.256 -5.461 3.649 1.00 0.00 C ATOM 307 O GLY A 23 -6.260 -5.251 2.986 1.00 0.00 O ATOM 0 H GLY A 23 -10.135 -4.785 4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.112 -4.700 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.087 -3.466 3.543 1.00 0.00 H new ATOM 311 N TYR A 24 -7.377 -6.519 4.415 1.00 0.00 N ATOM 312 CA TYR A 24 -6.300 -7.528 4.519 1.00 0.00 C ATOM 313 C TYR A 24 -4.937 -6.860 4.456 1.00 0.00 C ATOM 314 O TYR A 24 -4.040 -7.304 3.769 1.00 0.00 O ATOM 315 CB TYR A 24 -6.434 -8.566 3.422 1.00 0.00 C ATOM 316 CG TYR A 24 -6.248 -9.912 4.057 1.00 0.00 C ATOM 317 CD1 TYR A 24 -7.011 -10.259 5.180 1.00 0.00 C ATOM 318 CD2 TYR A 24 -5.299 -10.798 3.553 1.00 0.00 C ATOM 319 CE1 TYR A 24 -6.823 -11.496 5.794 1.00 0.00 C ATOM 320 CE2 TYR A 24 -5.111 -12.039 4.165 1.00 0.00 C ATOM 321 CZ TYR A 24 -5.872 -12.390 5.288 1.00 0.00 C ATOM 322 OH TYR A 24 -5.684 -13.616 5.895 1.00 0.00 O ATOM 0 H TYR A 24 -8.201 -6.721 4.982 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.393 -8.032 5.481 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.412 -8.498 2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -5.688 -8.402 2.644 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.744 -9.568 5.569 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.709 -10.526 2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.411 -11.765 6.659 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.379 -12.729 3.772 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.988 -14.114 5.418 1.00 0.00 H new ATOM 332 N ALA A 25 -4.770 -5.807 5.194 1.00 0.00 N ATOM 333 CA ALA A 25 -3.465 -5.109 5.219 1.00 0.00 C ATOM 334 C ALA A 25 -2.916 -5.177 6.644 1.00 0.00 C ATOM 335 O ALA A 25 -1.739 -5.019 6.880 1.00 0.00 O ATOM 336 CB ALA A 25 -3.657 -3.647 4.807 1.00 0.00 C ATOM 0 H ALA A 25 -5.490 -5.396 5.788 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.769 -5.580 4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.695 -3.134 4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.071 -3.604 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.341 -3.160 5.502 1.00 0.00 H new ATOM 342 N TRP A 26 -3.775 -5.417 7.597 1.00 0.00 N ATOM 343 CA TRP A 26 -3.331 -5.501 9.014 1.00 0.00 C ATOM 344 C TRP A 26 -2.005 -6.266 9.115 1.00 0.00 C ATOM 345 O TRP A 26 -1.233 -6.068 10.032 1.00 0.00 O ATOM 346 CB TRP A 26 -4.423 -6.213 9.838 1.00 0.00 C ATOM 347 CG TRP A 26 -4.205 -7.706 9.855 1.00 0.00 C ATOM 348 CD1 TRP A 26 -4.001 -8.431 10.971 1.00 0.00 C ATOM 349 CD2 TRP A 26 -4.164 -8.659 8.738 1.00 0.00 C ATOM 350 NE1 TRP A 26 -3.856 -9.755 10.627 1.00 0.00 N ATOM 351 CE2 TRP A 26 -3.943 -9.949 9.267 1.00 0.00 C ATOM 352 CE3 TRP A 26 -4.300 -8.536 7.336 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -3.859 -11.073 8.450 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -4.212 -9.672 6.512 1.00 0.00 C ATOM 355 CH2 TRP A 26 -3.993 -10.937 7.071 1.00 0.00 C ATOM 0 H TRP A 26 -4.774 -5.560 7.451 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.173 -4.496 9.406 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -4.420 -5.830 10.859 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -5.403 -5.990 9.417 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.958 -8.036 11.975 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.702 -10.505 11.301 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -4.472 -7.565 6.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.690 -12.047 8.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.314 -9.568 5.442 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.928 -11.806 6.433 1.00 0.00 H new ATOM 366 N ALA A 27 -1.741 -7.140 8.191 1.00 0.00 N ATOM 367 CA ALA A 27 -0.480 -7.911 8.250 1.00 0.00 C ATOM 368 C ALA A 27 0.249 -7.800 6.910 1.00 0.00 C ATOM 369 O ALA A 27 1.311 -7.220 6.814 1.00 0.00 O ATOM 370 CB ALA A 27 -0.793 -9.380 8.540 1.00 0.00 C ATOM 0 H ALA A 27 -2.346 -7.352 7.398 1.00 0.00 H new ATOM 0 HA ALA A 27 0.153 -7.511 9.042 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.136 -9.948 8.583 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.312 -9.460 9.495 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.426 -9.780 7.748 1.00 0.00 H new ATOM 376 N MET A 28 -0.311 -8.363 5.878 1.00 0.00 N ATOM 377 CA MET A 28 0.333 -8.309 4.555 1.00 0.00 C ATOM 378 C MET A 28 0.828 -6.888 4.259 1.00 0.00 C ATOM 379 O MET A 28 1.766 -6.696 3.518 1.00 0.00 O ATOM 380 CB MET A 28 -0.676 -8.725 3.483 1.00 0.00 C ATOM 381 CG MET A 28 -0.200 -10.012 2.808 1.00 0.00 C ATOM 382 SD MET A 28 -0.975 -10.161 1.179 1.00 0.00 S ATOM 383 CE MET A 28 -1.548 -11.868 1.357 1.00 0.00 C ATOM 0 H MET A 28 -1.200 -8.863 5.904 1.00 0.00 H new ATOM 0 HA MET A 28 1.185 -8.989 4.550 1.00 0.00 H new ATOM 0 HB2 MET A 28 -1.657 -8.878 3.932 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.784 -7.932 2.743 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.885 -10.002 2.707 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.455 -10.874 3.424 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.066 -12.175 0.448 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.693 -12.523 1.526 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.231 -11.936 2.204 1.00 0.00 H new ATOM 393 N VAL A 29 0.200 -5.891 4.822 1.00 0.00 N ATOM 394 CA VAL A 29 0.641 -4.490 4.548 1.00 0.00 C ATOM 395 C VAL A 29 2.033 -4.251 5.158 1.00 0.00 C ATOM 396 O VAL A 29 2.901 -3.670 4.538 1.00 0.00 O ATOM 397 CB VAL A 29 -0.390 -3.503 5.142 1.00 0.00 C ATOM 398 CG1 VAL A 29 -0.024 -3.140 6.590 1.00 0.00 C ATOM 399 CG2 VAL A 29 -0.415 -2.229 4.294 1.00 0.00 C ATOM 0 H VAL A 29 -0.594 -5.983 5.456 1.00 0.00 H new ATOM 0 HA VAL A 29 0.705 -4.329 3.472 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.371 -3.978 5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.763 -2.444 6.989 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.011 -4.044 7.199 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.961 -2.674 6.610 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.141 -1.530 4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.574 -1.770 4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.696 -2.478 3.271 1.00 0.00 H new ATOM 409 N VAL A 30 2.246 -4.691 6.366 1.00 0.00 N ATOM 410 CA VAL A 30 3.574 -4.487 7.012 1.00 0.00 C ATOM 411 C VAL A 30 4.610 -5.410 6.363 1.00 0.00 C ATOM 412 O VAL A 30 5.615 -4.965 5.841 1.00 0.00 O ATOM 413 CB VAL A 30 3.471 -4.813 8.504 1.00 0.00 C ATOM 414 CG1 VAL A 30 4.738 -4.342 9.219 1.00 0.00 C ATOM 415 CG2 VAL A 30 2.255 -4.101 9.103 1.00 0.00 C ATOM 0 H VAL A 30 1.558 -5.184 6.935 1.00 0.00 H new ATOM 0 HA VAL A 30 3.881 -3.449 6.884 1.00 0.00 H new ATOM 0 HB VAL A 30 3.360 -5.890 8.631 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.664 -4.574 10.281 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.605 -4.850 8.796 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.850 -3.265 9.090 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.183 -4.334 10.165 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.364 -3.024 8.975 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.350 -4.437 8.596 1.00 0.00 H new ATOM 425 N VAL A 31 4.375 -6.694 6.397 1.00 0.00 N ATOM 426 CA VAL A 31 5.344 -7.648 5.792 1.00 0.00 C ATOM 427 C VAL A 31 5.718 -7.185 4.386 1.00 0.00 C ATOM 428 O VAL A 31 6.885 -7.051 4.051 1.00 0.00 O ATOM 429 CB VAL A 31 4.709 -9.035 5.712 1.00 0.00 C ATOM 430 CG1 VAL A 31 5.623 -9.969 4.917 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.518 -9.591 7.125 1.00 0.00 C ATOM 0 H VAL A 31 3.551 -7.123 6.819 1.00 0.00 H new ATOM 0 HA VAL A 31 6.241 -7.688 6.410 1.00 0.00 H new ATOM 0 HB VAL A 31 3.741 -8.963 5.215 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.170 -10.959 4.860 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.760 -9.574 3.910 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.591 -10.041 5.414 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.065 -10.581 7.068 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.486 -9.663 7.622 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.867 -8.926 7.693 1.00 0.00 H new ATOM 441 N ILE A 32 4.748 -6.945 3.551 1.00 0.00 N ATOM 442 CA ILE A 32 5.068 -6.504 2.175 1.00 0.00 C ATOM 443 C ILE A 32 5.865 -5.223 2.232 1.00 0.00 C ATOM 444 O ILE A 32 6.896 -5.140 1.676 1.00 0.00 O ATOM 445 CB ILE A 32 3.775 -6.310 1.364 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.964 -6.891 -0.041 1.00 0.00 C ATOM 447 CG2 ILE A 32 3.385 -4.823 1.251 1.00 0.00 C ATOM 448 CD1 ILE A 32 5.153 -6.214 -0.720 1.00 0.00 C ATOM 0 H ILE A 32 3.754 -7.035 3.763 1.00 0.00 H new ATOM 0 HA ILE A 32 5.665 -7.268 1.678 1.00 0.00 H new ATOM 0 HB ILE A 32 2.972 -6.829 1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.130 -7.967 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.061 -6.741 -0.632 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.467 -4.731 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.227 -4.411 2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.185 -4.274 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.286 -6.629 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.968 -5.142 -0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.055 -6.387 -0.132 1.00 0.00 H new ATOM 460 N VAL A 33 5.388 -4.215 2.906 1.00 0.00 N ATOM 461 CA VAL A 33 6.171 -2.946 2.956 1.00 0.00 C ATOM 462 C VAL A 33 7.635 -3.285 3.180 1.00 0.00 C ATOM 463 O VAL A 33 8.521 -2.585 2.732 1.00 0.00 O ATOM 464 CB VAL A 33 5.652 -2.044 4.082 1.00 0.00 C ATOM 465 CG1 VAL A 33 6.681 -0.951 4.387 1.00 0.00 C ATOM 466 CG2 VAL A 33 4.336 -1.393 3.646 1.00 0.00 C ATOM 0 H VAL A 33 4.505 -4.211 3.417 1.00 0.00 H new ATOM 0 HA VAL A 33 6.060 -2.407 2.015 1.00 0.00 H new ATOM 0 HB VAL A 33 5.487 -2.644 4.977 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.307 -0.313 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.619 -1.411 4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.850 -0.350 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.965 -0.751 4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.505 -0.796 2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.600 -2.168 3.432 1.00 0.00 H new ATOM 476 N GLY A 34 7.902 -4.386 3.818 1.00 0.00 N ATOM 477 CA GLY A 34 9.314 -4.785 3.998 1.00 0.00 C ATOM 478 C GLY A 34 9.843 -5.102 2.608 1.00 0.00 C ATOM 479 O GLY A 34 10.842 -4.571 2.164 1.00 0.00 O ATOM 0 H GLY A 34 7.209 -5.019 4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.890 -3.983 4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.393 -5.653 4.653 1.00 0.00 H new ATOM 483 N ALA A 35 9.145 -5.957 1.908 1.00 0.00 N ATOM 484 CA ALA A 35 9.550 -6.320 0.523 1.00 0.00 C ATOM 485 C ALA A 35 9.430 -5.091 -0.417 1.00 0.00 C ATOM 486 O ALA A 35 10.363 -4.761 -1.115 1.00 0.00 O ATOM 487 CB ALA A 35 8.643 -7.441 0.006 1.00 0.00 C ATOM 0 H ALA A 35 8.302 -6.423 2.243 1.00 0.00 H new ATOM 0 HA ALA A 35 10.587 -6.655 0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.938 -7.709 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.737 -8.313 0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.608 -7.100 0.005 1.00 0.00 H new ATOM 493 N THR A 36 8.283 -4.415 -0.460 1.00 0.00 N ATOM 494 CA THR A 36 8.156 -3.242 -1.375 1.00 0.00 C ATOM 495 C THR A 36 9.204 -2.177 -1.023 1.00 0.00 C ATOM 496 O THR A 36 10.074 -1.872 -1.807 1.00 0.00 O ATOM 497 CB THR A 36 6.755 -2.640 -1.238 1.00 0.00 C ATOM 498 OG1 THR A 36 5.798 -3.541 -1.781 1.00 0.00 O ATOM 499 CG2 THR A 36 6.693 -1.313 -1.994 1.00 0.00 C ATOM 0 H THR A 36 7.454 -4.631 0.093 1.00 0.00 H new ATOM 0 HA THR A 36 8.318 -3.574 -2.401 1.00 0.00 H new ATOM 0 HB THR A 36 6.535 -2.467 -0.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.901 -3.158 -1.692 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.695 -0.885 -1.896 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.427 -0.623 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.913 -1.484 -3.048 1.00 0.00 H new ATOM 507 N ILE A 37 9.113 -1.606 0.147 1.00 0.00 N ATOM 508 CA ILE A 37 10.094 -0.546 0.555 1.00 0.00 C ATOM 509 C ILE A 37 11.522 -1.098 0.514 1.00 0.00 C ATOM 510 O ILE A 37 12.486 -0.356 0.486 1.00 0.00 O ATOM 511 CB ILE A 37 9.780 -0.102 1.978 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.359 0.467 2.036 1.00 0.00 C ATOM 513 CG2 ILE A 37 10.777 0.975 2.412 1.00 0.00 C ATOM 514 CD1 ILE A 37 8.213 1.584 1.001 1.00 0.00 C ATOM 0 H ILE A 37 8.401 -1.825 0.844 1.00 0.00 H new ATOM 0 HA ILE A 37 10.015 0.295 -0.134 1.00 0.00 H new ATOM 0 HB ILE A 37 9.857 -0.959 2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.632 -0.321 1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.151 0.852 3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.551 1.291 3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.789 0.571 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.703 1.831 1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.202 1.989 1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.930 2.376 1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.403 1.184 0.005 1.00 0.00 H new ATOM 526 N GLY A 38 11.664 -2.387 0.507 1.00 0.00 N ATOM 527 CA GLY A 38 13.027 -2.992 0.469 1.00 0.00 C ATOM 528 C GLY A 38 13.580 -2.837 -0.929 1.00 0.00 C ATOM 529 O GLY A 38 14.499 -2.079 -1.166 1.00 0.00 O ATOM 0 H GLY A 38 10.894 -3.056 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.680 -2.502 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.982 -4.046 0.744 1.00 0.00 H new ATOM 533 N ILE A 39 13.009 -3.525 -1.872 1.00 0.00 N ATOM 534 CA ILE A 39 13.479 -3.391 -3.262 1.00 0.00 C ATOM 535 C ILE A 39 13.282 -1.940 -3.696 1.00 0.00 C ATOM 536 O ILE A 39 13.797 -1.509 -4.707 1.00 0.00 O ATOM 537 CB ILE A 39 12.668 -4.315 -4.173 1.00 0.00 C ATOM 538 CG1 ILE A 39 13.325 -4.375 -5.555 1.00 0.00 C ATOM 539 CG2 ILE A 39 11.245 -3.775 -4.311 1.00 0.00 C ATOM 540 CD1 ILE A 39 13.934 -5.762 -5.771 1.00 0.00 C ATOM 0 H ILE A 39 12.235 -4.175 -1.734 1.00 0.00 H new ATOM 0 HA ILE A 39 14.532 -3.666 -3.331 1.00 0.00 H new ATOM 0 HB ILE A 39 12.638 -5.315 -3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 39 12.587 -4.166 -6.330 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.098 -3.610 -5.636 1.00 0.00 H new ATOM 0 HG21 ILE A 39 10.667 -4.433 -4.960 1.00 0.00 H new ATOM 0 HG22 ILE A 39 10.776 -3.731 -3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 39 11.276 -2.775 -4.743 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.402 -5.805 -6.755 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.684 -5.953 -5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.150 -6.517 -5.709 1.00 0.00 H new ATOM 552 N LYS A 40 12.530 -1.174 -2.932 1.00 0.00 N ATOM 553 CA LYS A 40 12.309 0.250 -3.311 1.00 0.00 C ATOM 554 C LYS A 40 13.621 1.031 -3.158 1.00 0.00 C ATOM 555 O LYS A 40 14.209 1.475 -4.127 1.00 0.00 O ATOM 556 CB LYS A 40 11.246 0.866 -2.400 1.00 0.00 C ATOM 557 CG LYS A 40 10.182 1.558 -3.253 1.00 0.00 C ATOM 558 CD LYS A 40 9.456 0.518 -4.108 1.00 0.00 C ATOM 559 CE LYS A 40 9.035 1.152 -5.435 1.00 0.00 C ATOM 560 NZ LYS A 40 7.803 0.479 -5.937 1.00 0.00 N ATOM 0 H LYS A 40 12.068 -1.476 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 40 11.973 0.298 -4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.787 0.093 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.706 1.584 -1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.470 2.079 -2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.645 2.310 -3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.108 -0.336 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.580 0.143 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.851 2.218 -5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.838 1.058 -6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.516 0.909 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.994 -0.533 -6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.038 0.591 -5.241 1.00 0.00 H new ATOM 574 N LEU A 41 14.079 1.208 -1.947 1.00 0.00 N ATOM 575 CA LEU A 41 15.347 1.968 -1.730 1.00 0.00 C ATOM 576 C LEU A 41 16.546 1.143 -2.217 1.00 0.00 C ATOM 577 O LEU A 41 17.630 1.660 -2.397 1.00 0.00 O ATOM 578 CB LEU A 41 15.511 2.266 -0.237 1.00 0.00 C ATOM 579 CG LEU A 41 15.638 3.776 -0.025 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.804 4.313 -0.856 1.00 0.00 C ATOM 581 CD2 LEU A 41 14.343 4.463 -0.462 1.00 0.00 C ATOM 0 H LEU A 41 13.631 0.860 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 41 15.303 2.901 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 41 14.654 1.882 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 41 16.395 1.759 0.150 1.00 0.00 H new ATOM 0 HG LEU A 41 15.820 3.979 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 41 16.894 5.389 -0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 41 17.728 3.824 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 41 16.623 4.109 -1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 41 14.433 5.539 -0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 41 14.161 4.259 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 41 13.511 4.082 0.130 1.00 0.00 H new ATOM 593 N PHE A 42 16.364 -0.133 -2.425 1.00 0.00 N ATOM 594 CA PHE A 42 17.502 -0.981 -2.892 1.00 0.00 C ATOM 595 C PHE A 42 17.704 -0.799 -4.399 1.00 0.00 C ATOM 596 O PHE A 42 18.756 -0.391 -4.847 1.00 0.00 O ATOM 597 CB PHE A 42 17.200 -2.450 -2.593 1.00 0.00 C ATOM 598 CG PHE A 42 18.458 -3.138 -2.122 1.00 0.00 C ATOM 599 CD1 PHE A 42 19.559 -3.252 -2.981 1.00 0.00 C ATOM 600 CD2 PHE A 42 18.525 -3.664 -0.826 1.00 0.00 C ATOM 601 CE1 PHE A 42 20.725 -3.891 -2.543 1.00 0.00 C ATOM 602 CE2 PHE A 42 19.690 -4.303 -0.389 1.00 0.00 C ATOM 603 CZ PHE A 42 20.791 -4.417 -1.247 1.00 0.00 C ATOM 0 H PHE A 42 15.480 -0.625 -2.293 1.00 0.00 H new ATOM 0 HA PHE A 42 18.410 -0.680 -2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.425 -2.525 -1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 42 16.817 -2.942 -3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 42 19.508 -2.847 -3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.677 -3.576 -0.163 1.00 0.00 H new ATOM 0 HE1 PHE A 42 21.574 -3.978 -3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 42 19.740 -4.709 0.611 1.00 0.00 H new ATOM 0 HZ PHE A 42 21.690 -4.910 -0.909 1.00 0.00 H new ATOM 613 N LYS A 43 16.708 -1.104 -5.184 1.00 0.00 N ATOM 614 CA LYS A 43 16.845 -0.953 -6.663 1.00 0.00 C ATOM 615 C LYS A 43 16.988 0.529 -7.020 1.00 0.00 C ATOM 616 O LYS A 43 17.479 0.877 -8.074 1.00 0.00 O ATOM 617 CB LYS A 43 15.602 -1.524 -7.350 1.00 0.00 C ATOM 618 CG LYS A 43 16.027 -2.499 -8.451 1.00 0.00 C ATOM 619 CD LYS A 43 15.983 -3.929 -7.912 1.00 0.00 C ATOM 620 CE LYS A 43 16.845 -4.833 -8.793 1.00 0.00 C ATOM 621 NZ LYS A 43 18.282 -4.642 -8.444 1.00 0.00 N ATOM 0 H LYS A 43 15.803 -1.452 -4.866 1.00 0.00 H new ATOM 0 HA LYS A 43 17.730 -1.492 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 43 14.973 -2.035 -6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.006 -0.717 -7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.365 -2.403 -9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 43 17.033 -2.260 -8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 43 16.345 -3.953 -6.884 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.955 -4.292 -7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.561 -5.876 -8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.681 -4.598 -9.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 18.857 -4.677 -9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 18.407 -3.719 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 18.585 -5.397 -7.796 1.00 0.00 H new ATOM 635 N LYS A 44 16.567 1.405 -6.152 1.00 0.00 N ATOM 636 CA LYS A 44 16.686 2.859 -6.450 1.00 0.00 C ATOM 637 C LYS A 44 18.162 3.240 -6.498 1.00 0.00 C ATOM 638 O LYS A 44 18.530 4.291 -6.984 1.00 0.00 O ATOM 639 CB LYS A 44 15.987 3.662 -5.354 1.00 0.00 C ATOM 640 CG LYS A 44 15.629 5.048 -5.887 1.00 0.00 C ATOM 641 CD LYS A 44 14.994 5.872 -4.769 1.00 0.00 C ATOM 642 CE LYS A 44 15.330 7.350 -4.967 1.00 0.00 C ATOM 643 NZ LYS A 44 14.559 8.169 -3.989 1.00 0.00 N ATOM 0 H LYS A 44 16.146 1.178 -5.251 1.00 0.00 H new ATOM 0 HA LYS A 44 16.219 3.077 -7.411 1.00 0.00 H new ATOM 0 HB2 LYS A 44 15.086 3.143 -5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.637 3.752 -4.484 1.00 0.00 H new ATOM 0 HG2 LYS A 44 16.523 5.548 -6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 44 14.939 4.960 -6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.913 5.731 -4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.360 5.532 -3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.399 7.512 -4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.088 7.656 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.787 9.175 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.541 8.022 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.811 7.883 -3.021 1.00 0.00 H new ATOM 657 N PHE A 45 19.009 2.392 -5.993 1.00 0.00 N ATOM 658 CA PHE A 45 20.467 2.694 -6.003 1.00 0.00 C ATOM 659 C PHE A 45 20.915 3.034 -7.429 1.00 0.00 C ATOM 660 O PHE A 45 21.532 4.054 -7.667 1.00 0.00 O ATOM 661 CB PHE A 45 21.242 1.474 -5.498 1.00 0.00 C ATOM 662 CG PHE A 45 22.121 1.880 -4.340 1.00 0.00 C ATOM 663 CD1 PHE A 45 21.547 2.404 -3.175 1.00 0.00 C ATOM 664 CD2 PHE A 45 23.509 1.733 -4.430 1.00 0.00 C ATOM 665 CE1 PHE A 45 22.362 2.780 -2.101 1.00 0.00 C ATOM 666 CE2 PHE A 45 24.325 2.109 -3.356 1.00 0.00 C ATOM 667 CZ PHE A 45 23.751 2.632 -2.191 1.00 0.00 C ATOM 0 H PHE A 45 18.755 1.499 -5.572 1.00 0.00 H new ATOM 0 HA PHE A 45 20.665 3.546 -5.353 1.00 0.00 H new ATOM 0 HB2 PHE A 45 20.549 0.693 -5.186 1.00 0.00 H new ATOM 0 HB3 PHE A 45 21.850 1.058 -6.301 1.00 0.00 H new ATOM 0 HD1 PHE A 45 20.475 2.518 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 45 23.952 1.329 -5.329 1.00 0.00 H new ATOM 0 HE1 PHE A 45 21.919 3.184 -1.203 1.00 0.00 H new ATOM 0 HE2 PHE A 45 25.397 1.996 -3.426 1.00 0.00 H new ATOM 0 HZ PHE A 45 24.380 2.921 -1.362 1.00 0.00 H new ATOM 677 N THR A 46 20.599 2.193 -8.383 1.00 0.00 N ATOM 678 CA THR A 46 20.992 2.467 -9.773 1.00 0.00 C ATOM 679 C THR A 46 20.338 1.444 -10.707 1.00 0.00 C ATOM 680 O THR A 46 20.967 0.919 -11.604 1.00 0.00 O ATOM 681 CB THR A 46 22.519 2.382 -9.915 1.00 0.00 C ATOM 682 OG1 THR A 46 23.134 2.721 -8.680 1.00 0.00 O ATOM 683 CG2 THR A 46 22.987 3.349 -11.004 1.00 0.00 C ATOM 0 H THR A 46 20.081 1.325 -8.243 1.00 0.00 H new ATOM 0 HA THR A 46 20.661 3.470 -10.041 1.00 0.00 H new ATOM 0 HB THR A 46 22.799 1.365 -10.189 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.869 3.628 -8.421 1.00 0.00 H new ATOM 0 HG21 THR A 46 24.071 3.288 -11.104 1.00 0.00 H new ATOM 0 HG22 THR A 46 22.520 3.083 -11.952 1.00 0.00 H new ATOM 0 HG23 THR A 46 22.705 4.366 -10.733 1.00 0.00 H new ATOM 691 N SER A 47 19.078 1.160 -10.510 1.00 0.00 N ATOM 692 CA SER A 47 18.391 0.173 -11.394 1.00 0.00 C ATOM 693 C SER A 47 17.288 0.878 -12.189 1.00 0.00 C ATOM 694 O SER A 47 17.278 0.859 -13.404 1.00 0.00 O ATOM 695 CB SER A 47 17.773 -0.937 -10.544 1.00 0.00 C ATOM 696 OG SER A 47 18.767 -1.911 -10.247 1.00 0.00 O ATOM 0 H SER A 47 18.496 1.567 -9.778 1.00 0.00 H new ATOM 0 HA SER A 47 19.117 -0.259 -12.082 1.00 0.00 H new ATOM 0 HB2 SER A 47 17.368 -0.521 -9.621 1.00 0.00 H new ATOM 0 HB3 SER A 47 16.942 -1.399 -11.077 1.00 0.00 H new ATOM 0 HG SER A 47 18.423 -2.804 -10.458 1.00 0.00 H new ATOM 702 N LYS A 48 16.358 1.496 -11.515 1.00 0.00 N ATOM 703 CA LYS A 48 15.258 2.197 -12.235 1.00 0.00 C ATOM 704 C LYS A 48 15.336 3.699 -11.953 1.00 0.00 C ATOM 705 O LYS A 48 14.828 4.509 -12.704 1.00 0.00 O ATOM 706 CB LYS A 48 13.909 1.657 -11.753 1.00 0.00 C ATOM 707 CG LYS A 48 13.717 2.009 -10.277 1.00 0.00 C ATOM 708 CD LYS A 48 12.452 2.855 -10.115 1.00 0.00 C ATOM 709 CE LYS A 48 11.517 2.186 -9.107 1.00 0.00 C ATOM 710 NZ LYS A 48 10.127 2.182 -9.644 1.00 0.00 N ATOM 0 H LYS A 48 16.312 1.546 -10.497 1.00 0.00 H new ATOM 0 HA LYS A 48 15.358 2.024 -13.307 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.101 2.083 -12.348 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.868 0.576 -11.888 1.00 0.00 H new ATOM 0 HG2 LYS A 48 13.637 1.099 -9.682 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.584 2.557 -9.907 1.00 0.00 H new ATOM 0 HD2 LYS A 48 12.713 3.857 -9.775 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.950 2.965 -11.076 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.846 1.165 -8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.549 2.718 -8.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.491 1.727 -8.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.816 3.161 -9.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.103 1.656 -10.541 1.00 0.00 H new ATOM 724 N ALA A 49 15.969 4.079 -10.876 1.00 0.00 N ATOM 725 CA ALA A 49 16.079 5.529 -10.548 1.00 0.00 C ATOM 726 C ALA A 49 17.541 5.968 -10.651 1.00 0.00 C ATOM 727 O ALA A 49 17.903 6.763 -11.497 1.00 0.00 O ATOM 728 CB ALA A 49 15.575 5.770 -9.124 1.00 0.00 C ATOM 0 H ALA A 49 16.414 3.448 -10.210 1.00 0.00 H new ATOM 0 HA ALA A 49 15.476 6.105 -11.250 1.00 0.00 H new ATOM 0 HB1 ALA A 49 15.655 6.830 -8.884 1.00 0.00 H new ATOM 0 HB2 ALA A 49 14.533 5.459 -9.049 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.177 5.193 -8.422 1.00 0.00 H new ATOM 734 N SER A 50 18.385 5.458 -9.796 1.00 0.00 N ATOM 735 CA SER A 50 19.822 5.847 -9.844 1.00 0.00 C ATOM 736 C SER A 50 19.971 7.301 -9.391 1.00 0.00 C ATOM 737 O SER A 50 18.992 7.859 -8.923 1.00 0.00 O ATOM 738 CB SER A 50 20.340 5.704 -11.274 1.00 0.00 C ATOM 739 OG SER A 50 19.854 4.488 -11.831 1.00 0.00 O ATOM 740 OXT SER A 50 21.062 7.831 -9.519 1.00 0.00 O ATOM 0 H SER A 50 18.141 4.789 -9.066 1.00 0.00 H new ATOM 0 HA SER A 50 20.397 5.199 -9.182 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.013 6.550 -11.878 1.00 0.00 H new ATOM 0 HB3 SER A 50 21.430 5.710 -11.281 1.00 0.00 H new ATOM 0 HG SER A 50 20.183 4.394 -12.749 1.00 0.00 H new