USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 12 SER OG : rot 33:sc= 0.0301 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 77:sc= 0.057 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.5!) USER MOD Single : A 35 GLN : amide:sc= -0.0654 X(o=-0.065,f=-0.54) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0394 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.475 -2.044 4.999 1.00 0.00 N ATOM 138 CA SER A 12 -0.130 -2.354 6.290 1.00 0.00 C ATOM 139 C SER A 12 -0.870 -1.142 6.847 1.00 0.00 C ATOM 140 O SER A 12 -0.445 -0.002 6.662 1.00 0.00 O ATOM 141 CB SER A 12 0.941 -2.812 7.281 1.00 0.00 C ATOM 142 OG SER A 12 1.558 -4.011 6.847 1.00 0.00 O ATOM 0 HA SER A 12 -0.848 -3.161 6.144 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.694 -2.032 7.394 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.491 -2.965 8.262 1.00 0.00 H new ATOM 0 HG SER A 12 1.591 -4.026 5.868 1.00 0.00 H new ATOM 148 N ALA A 13 -1.981 -1.397 7.530 1.00 0.00 N ATOM 149 CA ALA A 13 -2.781 -0.329 8.116 1.00 0.00 C ATOM 150 C ALA A 13 -1.892 0.752 8.720 1.00 0.00 C ATOM 151 O ALA A 13 -2.031 1.934 8.403 1.00 0.00 O ATOM 152 CB ALA A 13 -3.723 -0.892 9.171 1.00 0.00 C ATOM 0 H ALA A 13 -2.348 -2.335 7.691 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.374 0.126 7.322 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.314 -0.083 9.600 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.388 -1.623 8.712 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.142 -1.374 9.958 1.00 0.00 H new ATOM 158 N SER A 14 -0.980 0.341 9.596 1.00 0.00 N ATOM 159 CA SER A 14 -0.072 1.277 10.249 1.00 0.00 C ATOM 160 C SER A 14 0.605 2.183 9.225 1.00 0.00 C ATOM 161 O SER A 14 0.538 3.407 9.324 1.00 0.00 O ATOM 162 CB SER A 14 0.986 0.516 11.052 1.00 0.00 C ATOM 163 OG SER A 14 0.398 -0.185 12.134 1.00 0.00 O ATOM 0 H SER A 14 -0.851 -0.633 9.870 1.00 0.00 H new ATOM 0 HA SER A 14 -0.656 1.899 10.927 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.507 -0.185 10.400 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.732 1.215 11.430 1.00 0.00 H new ATOM 0 HG SER A 14 1.094 -0.664 12.630 1.00 0.00 H new ATOM 169 N GLU A 15 1.256 1.569 8.241 1.00 0.00 N ATOM 170 CA GLU A 15 1.945 2.321 7.199 1.00 0.00 C ATOM 171 C GLU A 15 0.984 3.264 6.481 1.00 0.00 C ATOM 172 O GLU A 15 1.239 4.463 6.374 1.00 0.00 O ATOM 173 CB GLU A 15 2.586 1.365 6.190 1.00 0.00 C ATOM 174 CG GLU A 15 3.968 0.885 6.599 1.00 0.00 C ATOM 175 CD GLU A 15 3.920 -0.329 7.506 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.151 -0.307 8.488 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.651 -1.304 7.229 1.00 0.00 O ATOM 0 H GLU A 15 1.320 0.556 8.144 1.00 0.00 H new ATOM 0 HA GLU A 15 2.725 2.917 7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.935 0.501 6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.655 1.864 5.223 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.544 0.644 5.705 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.493 1.693 7.108 1.00 0.00 H new ATOM 184 N ALA A 16 -0.122 2.713 5.992 1.00 0.00 N ATOM 185 CA ALA A 16 -1.122 3.505 5.287 1.00 0.00 C ATOM 186 C ALA A 16 -1.467 4.771 6.062 1.00 0.00 C ATOM 187 O ALA A 16 -1.494 5.867 5.501 1.00 0.00 O ATOM 188 CB ALA A 16 -2.374 2.676 5.041 1.00 0.00 C ATOM 0 H ALA A 16 -0.348 1.722 6.071 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.702 3.803 4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.112 3.280 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.120 1.804 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.787 2.349 5.995 1.00 0.00 H new ATOM 194 N CYS A 17 -1.732 4.614 7.355 1.00 0.00 N ATOM 195 CA CYS A 17 -2.078 5.745 8.208 1.00 0.00 C ATOM 196 C CYS A 17 -0.960 6.782 8.215 1.00 0.00 C ATOM 197 O CYS A 17 -1.213 7.985 8.135 1.00 0.00 O ATOM 198 CB CYS A 17 -2.356 5.268 9.634 1.00 0.00 C ATOM 199 SG CYS A 17 -3.889 4.325 9.811 1.00 0.00 S ATOM 0 H CYS A 17 -1.714 3.714 7.835 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.978 6.210 7.806 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.522 4.651 9.969 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.397 6.134 10.294 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.709 3.117 9.366 1.00 0.00 H new ATOM 205 N LEU A 18 0.278 6.309 8.312 1.00 0.00 N ATOM 206 CA LEU A 18 1.437 7.196 8.332 1.00 0.00 C ATOM 207 C LEU A 18 1.473 8.072 7.084 1.00 0.00 C ATOM 208 O LEU A 18 1.715 9.276 7.164 1.00 0.00 O ATOM 209 CB LEU A 18 2.727 6.380 8.434 1.00 0.00 C ATOM 210 CG LEU A 18 3.226 6.088 9.849 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.977 4.766 9.887 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.111 7.221 10.347 1.00 0.00 C ATOM 0 H LEU A 18 0.505 5.317 8.378 1.00 0.00 H new ATOM 0 HA LEU A 18 1.354 7.843 9.205 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.574 5.430 7.921 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.512 6.910 7.896 1.00 0.00 H new ATOM 0 HG LEU A 18 2.363 6.011 10.510 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.325 4.574 10.902 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.313 3.961 9.573 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.832 4.814 9.213 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.457 6.996 11.356 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.970 7.330 9.685 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.541 8.150 10.358 1.00 0.00 H new ATOM 224 N PHE A 19 1.228 7.459 5.929 1.00 0.00 N ATOM 225 CA PHE A 19 1.230 8.183 4.664 1.00 0.00 C ATOM 226 C PHE A 19 0.283 9.377 4.718 1.00 0.00 C ATOM 227 O PHE A 19 0.715 10.528 4.666 1.00 0.00 O ATOM 228 CB PHE A 19 0.831 7.252 3.519 1.00 0.00 C ATOM 229 CG PHE A 19 0.614 7.964 2.213 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.687 8.486 1.508 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.660 8.111 1.693 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.492 9.142 0.308 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.861 8.766 0.492 1.00 0.00 C ATOM 234 CZ PHE A 19 0.216 9.283 -0.201 1.00 0.00 C ATOM 0 H PHE A 19 1.026 6.463 5.844 1.00 0.00 H new ATOM 0 HA PHE A 19 2.240 8.552 4.488 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.607 6.498 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.083 6.725 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.687 8.379 1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.506 7.710 2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.337 9.544 -0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.860 8.873 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.061 9.796 -1.139 1.00 0.00 H new ATOM 244 N GLU A 20 -1.012 9.094 4.823 1.00 0.00 N ATOM 245 CA GLU A 20 -2.021 10.145 4.882 1.00 0.00 C ATOM 246 C GLU A 20 -1.496 11.361 5.641 1.00 0.00 C ATOM 247 O GLU A 20 -1.390 12.453 5.084 1.00 0.00 O ATOM 248 CB GLU A 20 -3.294 9.623 5.553 1.00 0.00 C ATOM 249 CG GLU A 20 -3.984 8.518 4.771 1.00 0.00 C ATOM 250 CD GLU A 20 -5.202 7.968 5.489 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.302 8.530 5.305 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.053 6.976 6.232 1.00 0.00 O ATOM 0 H GLU A 20 -1.387 8.146 4.869 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.254 10.448 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.045 9.252 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.990 10.451 5.687 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.284 8.901 3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.276 7.709 4.592 1.00 0.00 H new ATOM 259 N GLU A 21 -1.169 11.162 6.914 1.00 0.00 N ATOM 260 CA GLU A 21 -0.657 12.242 7.748 1.00 0.00 C ATOM 261 C GLU A 21 0.617 12.833 7.151 1.00 0.00 C ATOM 262 O GLU A 21 0.866 14.034 7.256 1.00 0.00 O ATOM 263 CB GLU A 21 -0.382 11.735 9.165 1.00 0.00 C ATOM 264 CG GLU A 21 0.701 10.671 9.231 1.00 0.00 C ATOM 265 CD GLU A 21 1.185 10.418 10.646 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.490 9.696 11.391 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.258 10.943 11.009 1.00 0.00 O ATOM 0 H GLU A 21 -1.250 10.263 7.390 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.415 13.025 7.791 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.091 12.577 9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.304 11.330 9.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.318 9.741 8.810 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.544 10.977 8.612 1.00 0.00 H new ATOM 274 N ALA A 22 1.422 11.980 6.526 1.00 0.00 N ATOM 275 CA ALA A 22 2.669 12.417 5.911 1.00 0.00 C ATOM 276 C ALA A 22 2.423 13.539 4.908 1.00 0.00 C ATOM 277 O ALA A 22 3.233 14.458 4.778 1.00 0.00 O ATOM 278 CB ALA A 22 3.363 11.244 5.235 1.00 0.00 C ATOM 0 H ALA A 22 1.233 10.982 6.432 1.00 0.00 H new ATOM 0 HA ALA A 22 3.317 12.804 6.697 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.293 11.585 4.780 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.582 10.475 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.712 10.831 4.465 1.00 0.00 H new ATOM 284 N LEU A 23 1.303 13.457 4.199 1.00 0.00 N ATOM 285 CA LEU A 23 0.950 14.466 3.207 1.00 0.00 C ATOM 286 C LEU A 23 0.402 15.721 3.877 1.00 0.00 C ATOM 287 O LEU A 23 0.556 16.829 3.364 1.00 0.00 O ATOM 288 CB LEU A 23 -0.080 13.907 2.225 1.00 0.00 C ATOM 289 CG LEU A 23 -0.029 14.470 0.803 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.295 14.125 0.141 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.194 13.942 -0.021 1.00 0.00 C ATOM 0 H LEU A 23 0.624 12.702 4.293 1.00 0.00 H new ATOM 0 HA LEU A 23 1.855 14.734 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.049 12.826 2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.075 14.089 2.631 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.112 15.555 0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.314 14.533 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.114 14.552 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.408 13.042 0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.142 14.353 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.142 12.854 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.133 14.240 0.444 1.00 0.00 H new ATOM 303 N GLU A 24 -0.240 15.540 5.028 1.00 0.00 N ATOM 304 CA GLU A 24 -0.810 16.658 5.768 1.00 0.00 C ATOM 305 C GLU A 24 0.275 17.425 6.518 1.00 0.00 C ATOM 306 O GLU A 24 0.199 18.644 6.670 1.00 0.00 O ATOM 307 CB GLU A 24 -1.870 16.159 6.753 1.00 0.00 C ATOM 308 CG GLU A 24 -3.128 15.635 6.079 1.00 0.00 C ATOM 309 CD GLU A 24 -4.104 16.740 5.725 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.037 17.816 6.354 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.935 16.527 4.817 1.00 0.00 O ATOM 0 H GLU A 24 -0.378 14.630 5.467 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.278 17.333 5.052 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.440 15.367 7.367 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.140 16.973 7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.852 15.095 5.173 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.619 14.920 6.739 1.00 0.00 H new ATOM 318 N LYS A 25 1.286 16.701 6.986 1.00 0.00 N ATOM 319 CA LYS A 25 2.389 17.311 7.720 1.00 0.00 C ATOM 320 C LYS A 25 3.476 17.793 6.765 1.00 0.00 C ATOM 321 O LYS A 25 3.749 18.990 6.673 1.00 0.00 O ATOM 322 CB LYS A 25 2.978 16.311 8.718 1.00 0.00 C ATOM 323 CG LYS A 25 3.818 16.961 9.804 1.00 0.00 C ATOM 324 CD LYS A 25 4.685 15.941 10.523 1.00 0.00 C ATOM 325 CE LYS A 25 5.657 16.612 11.481 1.00 0.00 C ATOM 326 NZ LYS A 25 4.994 17.016 12.752 1.00 0.00 N ATOM 0 H LYS A 25 1.365 15.691 6.870 1.00 0.00 H new ATOM 0 HA LYS A 25 2.000 18.172 8.264 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.165 15.753 9.183 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.592 15.590 8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.451 17.732 9.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.165 17.456 10.523 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.051 15.247 11.074 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.240 15.354 9.792 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.479 15.931 11.701 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.090 17.490 11.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.690 17.469 13.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.226 17.686 12.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.602 16.175 13.222 1.00 0.00 H new ATOM 340 N TYR A 26 4.094 16.854 6.056 1.00 0.00 N ATOM 341 CA TYR A 26 5.152 17.183 5.110 1.00 0.00 C ATOM 342 C TYR A 26 4.570 17.727 3.808 1.00 0.00 C ATOM 343 O TYR A 26 4.779 18.889 3.459 1.00 0.00 O ATOM 344 CB TYR A 26 6.010 15.950 4.821 1.00 0.00 C ATOM 345 CG TYR A 26 7.170 15.782 5.777 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.986 16.857 6.107 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.448 14.548 6.351 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.047 16.707 6.978 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.506 14.390 7.225 1.00 0.00 C ATOM 350 CZ TYR A 26 9.302 15.472 7.536 1.00 0.00 C ATOM 351 OH TYR A 26 10.358 15.318 8.406 1.00 0.00 O ATOM 0 H TYR A 26 3.880 15.859 6.119 1.00 0.00 H new ATOM 0 HA TYR A 26 5.777 17.955 5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.381 15.061 4.867 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.395 16.016 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.787 17.827 5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.827 13.698 6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.674 17.552 7.221 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.709 13.424 7.663 1.00 0.00 H new ATOM 0 HH TYR A 26 10.399 14.387 8.710 1.00 0.00 H new ATOM 361 N GLY A 27 3.836 16.878 3.095 1.00 0.00 N ATOM 362 CA GLY A 27 3.234 17.290 1.841 1.00 0.00 C ATOM 363 C GLY A 27 3.780 16.520 0.655 1.00 0.00 C ATOM 364 O GLY A 27 4.156 15.354 0.781 1.00 0.00 O ATOM 0 H GLY A 27 3.648 15.912 3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.155 17.149 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.409 18.355 1.690 1.00 0.00 H new ATOM 368 N LYS A 28 3.825 17.172 -0.502 1.00 0.00 N ATOM 369 CA LYS A 28 4.328 16.543 -1.716 1.00 0.00 C ATOM 370 C LYS A 28 5.850 16.449 -1.690 1.00 0.00 C ATOM 371 O LYS A 28 6.522 16.824 -2.651 1.00 0.00 O ATOM 372 CB LYS A 28 3.877 17.330 -2.949 1.00 0.00 C ATOM 373 CG LYS A 28 2.523 16.899 -3.484 1.00 0.00 C ATOM 374 CD LYS A 28 2.416 17.129 -4.983 1.00 0.00 C ATOM 375 CE LYS A 28 3.205 16.088 -5.763 1.00 0.00 C ATOM 376 NZ LYS A 28 2.651 15.886 -7.131 1.00 0.00 N ATOM 0 H LYS A 28 3.519 18.137 -0.624 1.00 0.00 H new ATOM 0 HA LYS A 28 3.919 15.534 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.839 18.390 -2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.623 17.215 -3.736 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.364 15.843 -3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.736 17.453 -2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.369 17.095 -5.284 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.785 18.125 -5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.247 16.400 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.192 15.142 -5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.215 15.170 -7.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.665 15.564 -7.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.686 16.783 -7.656 1.00 0.00 H new ATOM 390 N ASP A 29 6.388 15.945 -0.585 1.00 0.00 N ATOM 391 CA ASP A 29 7.832 15.799 -0.435 1.00 0.00 C ATOM 392 C ASP A 29 8.201 14.358 -0.097 1.00 0.00 C ATOM 393 O ASP A 29 8.847 14.092 0.916 1.00 0.00 O ATOM 394 CB ASP A 29 8.350 16.739 0.655 1.00 0.00 C ATOM 395 CG ASP A 29 8.758 18.092 0.106 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.886 18.981 0.009 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.949 18.262 -0.228 1.00 0.00 O ATOM 0 H ASP A 29 5.846 15.631 0.220 1.00 0.00 H new ATOM 0 HA ASP A 29 8.299 16.062 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.577 16.875 1.411 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.204 16.279 1.152 1.00 0.00 H new ATOM 402 N PHE A 30 7.783 13.429 -0.952 1.00 0.00 N ATOM 403 CA PHE A 30 8.067 12.015 -0.744 1.00 0.00 C ATOM 404 C PHE A 30 9.434 11.824 -0.094 1.00 0.00 C ATOM 405 O PHE A 30 9.639 10.895 0.685 1.00 0.00 O ATOM 406 CB PHE A 30 8.013 11.260 -2.074 1.00 0.00 C ATOM 407 CG PHE A 30 6.970 11.786 -3.020 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.690 12.068 -2.571 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.270 11.997 -4.356 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.728 12.550 -3.438 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.312 12.479 -5.228 1.00 0.00 C ATOM 412 CZ PHE A 30 5.040 12.757 -4.768 1.00 0.00 C ATOM 0 H PHE A 30 7.246 13.631 -1.795 1.00 0.00 H new ATOM 0 HA PHE A 30 7.306 11.613 -0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.990 11.316 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.815 10.206 -1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.441 11.909 -1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.264 11.782 -4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.733 12.765 -3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.558 12.638 -6.268 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.290 13.136 -5.447 1.00 0.00 H new ATOM 422 N ASN A 31 10.367 12.713 -0.421 1.00 0.00 N ATOM 423 CA ASN A 31 11.716 12.643 0.130 1.00 0.00 C ATOM 424 C ASN A 31 11.688 12.747 1.652 1.00 0.00 C ATOM 425 O ASN A 31 12.083 11.817 2.356 1.00 0.00 O ATOM 426 CB ASN A 31 12.586 13.759 -0.452 1.00 0.00 C ATOM 427 CG ASN A 31 11.856 15.088 -0.516 1.00 0.00 C ATOM 428 OD1 ASN A 31 11.872 15.863 0.440 1.00 0.00 O ATOM 429 ND2 ASN A 31 11.211 15.355 -1.645 1.00 0.00 N ATOM 0 H ASN A 31 10.214 13.490 -1.064 1.00 0.00 H new ATOM 0 HA ASN A 31 12.143 11.678 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.484 13.870 0.155 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.911 13.478 -1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.701 16.233 -1.746 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.225 14.682 -2.412 1.00 0.00 H new ATOM 436 N ASP A 32 11.217 13.884 2.153 1.00 0.00 N ATOM 437 CA ASP A 32 11.135 14.109 3.591 1.00 0.00 C ATOM 438 C ASP A 32 10.443 12.942 4.286 1.00 0.00 C ATOM 439 O ASP A 32 10.771 12.600 5.423 1.00 0.00 O ATOM 440 CB ASP A 32 10.385 15.410 3.883 1.00 0.00 C ATOM 441 CG ASP A 32 11.187 16.639 3.500 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.410 16.648 3.745 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.589 17.591 2.957 1.00 0.00 O ATOM 0 H ASP A 32 10.886 14.664 1.584 1.00 0.00 H new ATOM 0 HA ASP A 32 12.150 14.188 3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.441 15.412 3.339 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.141 15.455 4.944 1.00 0.00 H new ATOM 448 N ILE A 33 9.483 12.334 3.596 1.00 0.00 N ATOM 449 CA ILE A 33 8.745 11.204 4.148 1.00 0.00 C ATOM 450 C ILE A 33 9.595 9.939 4.148 1.00 0.00 C ATOM 451 O ILE A 33 10.054 9.487 5.199 1.00 0.00 O ATOM 452 CB ILE A 33 7.450 10.939 3.356 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.577 12.195 3.328 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.688 9.771 3.965 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.580 12.212 2.190 1.00 0.00 C ATOM 0 H ILE A 33 9.198 12.605 2.655 1.00 0.00 H new ATOM 0 HA ILE A 33 8.488 11.465 5.175 1.00 0.00 H new ATOM 0 HB ILE A 33 7.714 10.681 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.039 12.275 4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.219 13.072 3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.775 9.595 3.395 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.311 8.877 3.938 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.431 10.003 4.999 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.995 13.131 2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.112 12.163 1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.914 11.354 2.277 1.00 0.00 H new ATOM 467 N ARG A 34 9.805 9.372 2.965 1.00 0.00 N ATOM 468 CA ARG A 34 10.602 8.159 2.829 1.00 0.00 C ATOM 469 C ARG A 34 11.879 8.252 3.658 1.00 0.00 C ATOM 470 O ARG A 34 12.468 7.235 4.024 1.00 0.00 O ATOM 471 CB ARG A 34 10.951 7.915 1.359 1.00 0.00 C ATOM 472 CG ARG A 34 11.999 6.833 1.155 1.00 0.00 C ATOM 473 CD ARG A 34 12.594 6.892 -0.243 1.00 0.00 C ATOM 474 NE ARG A 34 13.203 5.624 -0.633 1.00 0.00 N ATOM 475 CZ ARG A 34 14.161 5.518 -1.548 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.617 6.601 -2.162 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.666 4.328 -1.847 1.00 0.00 N ATOM 0 H ARG A 34 9.434 9.733 2.086 1.00 0.00 H new ATOM 0 HA ARG A 34 10.010 7.322 3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.045 7.638 0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.311 8.846 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.792 6.948 1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.550 5.854 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.814 7.155 -0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.344 7.682 -0.285 1.00 0.00 H new ATOM 0 HE ARG A 34 12.875 4.772 -0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.233 7.517 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.352 6.518 -2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.319 3.493 -1.374 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.401 4.248 -2.549 1.00 0.00 H new ATOM 491 N GLN A 35 12.301 9.478 3.949 1.00 0.00 N ATOM 492 CA GLN A 35 13.510 9.702 4.733 1.00 0.00 C ATOM 493 C GLN A 35 13.326 9.219 6.168 1.00 0.00 C ATOM 494 O GLN A 35 14.000 8.290 6.613 1.00 0.00 O ATOM 495 CB GLN A 35 13.879 11.187 4.726 1.00 0.00 C ATOM 496 CG GLN A 35 15.139 11.504 5.516 1.00 0.00 C ATOM 497 CD GLN A 35 16.393 11.426 4.668 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.425 11.918 3.539 1.00 0.00 O ATOM 499 NE2 GLN A 35 17.436 10.806 5.208 1.00 0.00 N ATOM 0 H GLN A 35 11.825 10.330 3.654 1.00 0.00 H new ATOM 0 HA GLN A 35 14.319 9.131 4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 35 14.014 11.514 3.695 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.048 11.761 5.137 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.054 12.504 5.942 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.225 10.808 6.350 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.366 10.413 6.147 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.307 10.723 4.684 1.00 0.00 H new ATOM 508 N ASP A 36 12.408 9.856 6.889 1.00 0.00 N ATOM 509 CA ASP A 36 12.134 9.490 8.274 1.00 0.00 C ATOM 510 C ASP A 36 10.852 8.672 8.375 1.00 0.00 C ATOM 511 O ASP A 36 10.867 7.527 8.829 1.00 0.00 O ATOM 512 CB ASP A 36 12.024 10.744 9.142 1.00 0.00 C ATOM 513 CG ASP A 36 13.371 11.207 9.664 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.339 11.220 8.876 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.456 11.555 10.861 1.00 0.00 O ATOM 0 H ASP A 36 11.842 10.628 6.537 1.00 0.00 H new ATOM 0 HA ASP A 36 12.962 8.880 8.634 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.568 11.546 8.561 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.361 10.543 9.984 1.00 0.00 H new ATOM 520 N PHE A 37 9.740 9.266 7.952 1.00 0.00 N ATOM 521 CA PHE A 37 8.449 8.592 7.998 1.00 0.00 C ATOM 522 C PHE A 37 8.597 7.107 7.686 1.00 0.00 C ATOM 523 O PHE A 37 8.304 6.251 8.522 1.00 0.00 O ATOM 524 CB PHE A 37 7.477 9.239 7.008 1.00 0.00 C ATOM 525 CG PHE A 37 6.684 10.369 7.597 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.322 11.468 8.148 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.299 10.333 7.600 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.596 12.511 8.691 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.566 11.373 8.140 1.00 0.00 C ATOM 530 CZ PHE A 37 5.215 12.463 8.688 1.00 0.00 C ATOM 0 H PHE A 37 9.708 10.213 7.574 1.00 0.00 H new ATOM 0 HA PHE A 37 8.051 8.694 9.008 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.038 9.608 6.150 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.790 8.479 6.637 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.401 11.510 8.153 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.786 9.483 7.176 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.107 13.362 9.117 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.487 11.334 8.134 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.644 13.275 9.113 1.00 0.00 H new ATOM 540 N LEU A 38 9.055 6.806 6.475 1.00 0.00 N ATOM 541 CA LEU A 38 9.244 5.423 6.049 1.00 0.00 C ATOM 542 C LEU A 38 10.588 5.247 5.352 1.00 0.00 C ATOM 543 O LEU A 38 10.721 5.449 4.144 1.00 0.00 O ATOM 544 CB LEU A 38 8.112 4.998 5.114 1.00 0.00 C ATOM 545 CG LEU A 38 6.691 5.231 5.629 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.725 5.422 4.470 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.247 4.071 6.510 1.00 0.00 C ATOM 0 H LEU A 38 9.302 7.501 5.771 1.00 0.00 H new ATOM 0 HA LEU A 38 9.231 4.790 6.936 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.227 5.532 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.228 3.936 4.895 1.00 0.00 H new ATOM 0 HG LEU A 38 6.688 6.141 6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.720 5.586 4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.032 6.285 3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.730 4.532 3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.234 4.253 6.868 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.267 3.147 5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.922 3.982 7.361 1.00 0.00 H new ATOM 559 N PRO A 39 11.611 4.859 6.128 1.00 0.00 N ATOM 560 CA PRO A 39 12.964 4.644 5.606 1.00 0.00 C ATOM 561 C PRO A 39 13.050 3.414 4.708 1.00 0.00 C ATOM 562 O PRO A 39 13.891 3.344 3.812 1.00 0.00 O ATOM 563 CB PRO A 39 13.805 4.443 6.870 1.00 0.00 C ATOM 564 CG PRO A 39 12.841 3.943 7.889 1.00 0.00 C ATOM 565 CD PRO A 39 11.526 4.600 7.574 1.00 0.00 C ATOM 0 HA PRO A 39 13.297 5.475 4.984 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.609 3.727 6.701 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.270 5.376 7.189 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.755 2.857 7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.172 4.196 8.896 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.684 3.951 7.817 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.392 5.522 8.140 1.00 0.00 H new ATOM 573 N TRP A 40 12.175 2.446 4.954 1.00 0.00 N ATOM 574 CA TRP A 40 12.152 1.218 4.167 1.00 0.00 C ATOM 575 C TRP A 40 11.381 1.418 2.867 1.00 0.00 C ATOM 576 O TRP A 40 11.804 0.960 1.806 1.00 0.00 O ATOM 577 CB TRP A 40 11.525 0.081 4.976 1.00 0.00 C ATOM 578 CG TRP A 40 10.165 0.413 5.511 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.973 0.286 4.856 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.858 0.927 6.811 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.944 0.691 5.671 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.460 1.089 6.877 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.628 1.267 7.928 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.819 1.576 8.013 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.990 1.750 9.055 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.597 1.900 9.091 1.00 0.00 C ATOM 0 H TRP A 40 11.472 2.487 5.692 1.00 0.00 H new ATOM 0 HA TRP A 40 13.181 0.955 3.920 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.454 -0.806 4.347 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.184 -0.170 5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.857 -0.079 3.846 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.956 0.695 5.419 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.702 1.154 7.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.746 1.694 8.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.575 2.016 9.923 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.128 2.279 9.987 1.00 0.00 H new ATOM 597 N LYS A 41 10.248 2.107 2.956 1.00 0.00 N ATOM 598 CA LYS A 41 9.418 2.370 1.787 1.00 0.00 C ATOM 599 C LYS A 41 10.230 3.042 0.684 1.00 0.00 C ATOM 600 O LYS A 41 11.228 3.710 0.954 1.00 0.00 O ATOM 601 CB LYS A 41 8.228 3.253 2.169 1.00 0.00 C ATOM 602 CG LYS A 41 7.124 2.504 2.896 1.00 0.00 C ATOM 603 CD LYS A 41 6.132 1.889 1.923 1.00 0.00 C ATOM 604 CE LYS A 41 5.183 0.931 2.625 1.00 0.00 C ATOM 605 NZ LYS A 41 4.674 -0.121 1.701 1.00 0.00 N ATOM 0 H LYS A 41 9.884 2.494 3.827 1.00 0.00 H new ATOM 0 HA LYS A 41 9.049 1.415 1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.579 4.069 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.816 3.704 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.561 1.720 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.602 3.186 3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.559 2.679 1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.672 1.358 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.696 0.461 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.343 1.489 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.030 -0.754 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.162 0.326 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.474 -0.670 1.326 1.00 0.00 H new ATOM 619 N SER A 42 9.794 2.861 -0.559 1.00 0.00 N ATOM 620 CA SER A 42 10.482 3.449 -1.702 1.00 0.00 C ATOM 621 C SER A 42 9.891 4.811 -2.050 1.00 0.00 C ATOM 622 O SER A 42 8.701 5.055 -1.849 1.00 0.00 O ATOM 623 CB SER A 42 10.391 2.517 -2.912 1.00 0.00 C ATOM 624 OG SER A 42 11.305 1.440 -2.797 1.00 0.00 O ATOM 0 H SER A 42 8.968 2.312 -0.800 1.00 0.00 H new ATOM 0 HA SER A 42 11.530 3.585 -1.434 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.376 2.129 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.598 3.078 -3.823 1.00 0.00 H new ATOM 0 HG SER A 42 11.226 0.858 -3.582 1.00 0.00 H new ATOM 630 N LEU A 43 10.731 5.698 -2.574 1.00 0.00 N ATOM 631 CA LEU A 43 10.295 7.037 -2.951 1.00 0.00 C ATOM 632 C LEU A 43 9.030 6.978 -3.803 1.00 0.00 C ATOM 633 O LEU A 43 7.979 7.488 -3.411 1.00 0.00 O ATOM 634 CB LEU A 43 11.404 7.761 -3.715 1.00 0.00 C ATOM 635 CG LEU A 43 11.341 9.289 -3.703 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.086 9.777 -4.408 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.391 9.814 -2.276 1.00 0.00 C ATOM 0 H LEU A 43 11.719 5.513 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 43 10.072 7.589 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.364 7.454 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.383 7.425 -4.752 1.00 0.00 H new ATOM 0 HG LEU A 43 12.208 9.673 -4.241 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.059 10.866 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.092 9.432 -5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.206 9.383 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.345 10.903 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.544 9.421 -1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.320 9.495 -1.803 1.00 0.00 H new ATOM 649 N THR A 44 9.138 6.350 -4.970 1.00 0.00 N ATOM 650 CA THR A 44 8.004 6.223 -5.877 1.00 0.00 C ATOM 651 C THR A 44 6.874 5.426 -5.235 1.00 0.00 C ATOM 652 O THR A 44 5.734 5.887 -5.172 1.00 0.00 O ATOM 653 CB THR A 44 8.414 5.541 -7.196 1.00 0.00 C ATOM 654 OG1 THR A 44 9.758 5.898 -7.535 1.00 0.00 O ATOM 655 CG2 THR A 44 7.477 5.943 -8.326 1.00 0.00 C ATOM 0 H THR A 44 9.999 5.922 -5.309 1.00 0.00 H new ATOM 0 HA THR A 44 7.656 7.233 -6.092 1.00 0.00 H new ATOM 0 HB THR A 44 8.349 4.462 -7.057 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.011 5.459 -8.374 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.786 5.450 -9.248 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.459 5.644 -8.078 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.515 7.024 -8.463 1.00 0.00 H new ATOM 663 N SER A 45 7.197 4.226 -4.761 1.00 0.00 N ATOM 664 CA SER A 45 6.208 3.364 -4.127 1.00 0.00 C ATOM 665 C SER A 45 5.231 4.181 -3.288 1.00 0.00 C ATOM 666 O SER A 45 4.016 4.087 -3.462 1.00 0.00 O ATOM 667 CB SER A 45 6.899 2.318 -3.250 1.00 0.00 C ATOM 668 OG SER A 45 5.961 1.405 -2.710 1.00 0.00 O ATOM 0 H SER A 45 8.136 3.830 -4.805 1.00 0.00 H new ATOM 0 HA SER A 45 5.648 2.857 -4.913 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.640 1.777 -3.839 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.435 2.814 -2.441 1.00 0.00 H new ATOM 0 HG SER A 45 6.428 0.746 -2.155 1.00 0.00 H new ATOM 674 N ILE A 46 5.771 4.984 -2.377 1.00 0.00 N ATOM 675 CA ILE A 46 4.949 5.819 -1.512 1.00 0.00 C ATOM 676 C ILE A 46 4.025 6.716 -2.329 1.00 0.00 C ATOM 677 O ILE A 46 2.891 6.983 -1.932 1.00 0.00 O ATOM 678 CB ILE A 46 5.814 6.698 -0.590 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.633 5.824 0.364 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.940 7.668 0.192 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.950 6.445 0.772 1.00 0.00 C ATOM 0 H ILE A 46 6.775 5.073 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 46 4.350 5.144 -0.901 1.00 0.00 H new ATOM 0 HB ILE A 46 6.503 7.276 -1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.042 5.624 1.258 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.826 4.863 -0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.567 8.282 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.397 8.309 -0.502 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.229 7.108 0.800 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.476 5.771 1.448 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.560 6.620 -0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.764 7.393 1.277 1.00 0.00 H new ATOM 693 N ILE A 47 4.518 7.177 -3.474 1.00 0.00 N ATOM 694 CA ILE A 47 3.735 8.041 -4.349 1.00 0.00 C ATOM 695 C ILE A 47 2.521 7.306 -4.905 1.00 0.00 C ATOM 696 O ILE A 47 1.390 7.778 -4.787 1.00 0.00 O ATOM 697 CB ILE A 47 4.583 8.569 -5.522 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.787 9.354 -4.997 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.734 9.440 -6.437 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.902 9.496 -6.008 1.00 0.00 C ATOM 0 H ILE A 47 5.455 6.967 -3.817 1.00 0.00 H new ATOM 0 HA ILE A 47 3.400 8.883 -3.744 1.00 0.00 H new ATOM 0 HB ILE A 47 4.951 7.720 -6.098 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.458 10.346 -4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.175 8.857 -4.108 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.346 9.806 -7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.906 8.852 -6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.342 10.286 -5.873 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.722 10.063 -5.568 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.259 8.508 -6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.530 10.020 -6.889 1.00 0.00 H new ATOM 712 N GLU A 48 2.762 6.146 -5.508 1.00 0.00 N ATOM 713 CA GLU A 48 1.687 5.345 -6.081 1.00 0.00 C ATOM 714 C GLU A 48 0.419 5.455 -5.239 1.00 0.00 C ATOM 715 O GLU A 48 -0.665 5.717 -5.762 1.00 0.00 O ATOM 716 CB GLU A 48 2.116 3.880 -6.189 1.00 0.00 C ATOM 717 CG GLU A 48 2.936 3.577 -7.431 1.00 0.00 C ATOM 718 CD GLU A 48 2.946 2.101 -7.778 1.00 0.00 C ATOM 719 OE1 GLU A 48 1.854 1.497 -7.831 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.045 1.549 -7.996 1.00 0.00 O ATOM 0 H GLU A 48 3.692 5.740 -5.612 1.00 0.00 H new ATOM 0 HA GLU A 48 1.474 5.728 -7.079 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.697 3.614 -5.306 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.227 3.249 -6.187 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.535 4.142 -8.273 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.960 3.917 -7.278 1.00 0.00 H new ATOM 727 N TYR A 49 0.563 5.253 -3.934 1.00 0.00 N ATOM 728 CA TYR A 49 -0.570 5.327 -3.020 1.00 0.00 C ATOM 729 C TYR A 49 -1.315 6.649 -3.179 1.00 0.00 C ATOM 730 O TYR A 49 -2.543 6.678 -3.247 1.00 0.00 O ATOM 731 CB TYR A 49 -0.097 5.168 -1.574 1.00 0.00 C ATOM 732 CG TYR A 49 -1.216 4.881 -0.599 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.062 5.894 -0.165 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.427 3.597 -0.109 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.086 5.636 0.726 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.448 3.330 0.781 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.275 4.353 1.196 1.00 0.00 C ATOM 738 OH TYR A 49 -4.293 4.092 2.084 1.00 0.00 O ATOM 0 H TYR A 49 1.453 5.037 -3.486 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.253 4.514 -3.265 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.632 4.359 -1.526 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.417 6.079 -1.266 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.917 6.900 -0.530 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.780 2.794 -0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.735 6.435 1.053 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.598 2.326 1.150 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.289 3.140 2.315 1.00 0.00 H new ATOM 748 N TYR A 50 -0.561 7.741 -3.241 1.00 0.00 N ATOM 749 CA TYR A 50 -1.148 9.067 -3.391 1.00 0.00 C ATOM 750 C TYR A 50 -2.268 9.053 -4.427 1.00 0.00 C ATOM 751 O TYR A 50 -3.409 9.407 -4.129 1.00 0.00 O ATOM 752 CB TYR A 50 -0.076 10.079 -3.799 1.00 0.00 C ATOM 753 CG TYR A 50 -0.616 11.470 -4.041 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.169 12.212 -3.005 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.575 12.042 -5.307 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.666 13.483 -3.223 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.067 13.312 -5.533 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.612 14.029 -4.488 1.00 0.00 C ATOM 759 OH TYR A 50 -2.105 15.294 -4.709 1.00 0.00 O ATOM 0 H TYR A 50 0.458 7.734 -3.190 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.569 9.360 -2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.684 10.124 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.417 9.727 -4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.211 11.788 -2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.151 11.483 -6.128 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.094 14.046 -2.407 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.025 13.742 -6.523 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.990 15.530 -5.653 1.00 0.00 H new