USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 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+ -168:sc= 0.0601 (180deg=0.011) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -64:sc= 0.909 USER MOD Single : A 20 GLN : amide:sc= -0.456 K(o=-0.46,f=-1.9) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 31:sc= 0.883 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot -17:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.071 -9.527 0.509 1.00 0.00 N ATOM 83 CA CYS A 9 2.855 -8.507 -0.180 1.00 0.00 C ATOM 84 C CYS A 9 2.955 -7.238 0.660 1.00 0.00 C ATOM 85 O CYS A 9 2.051 -6.919 1.432 1.00 0.00 O ATOM 86 CB CYS A 9 2.230 -8.186 -1.538 1.00 0.00 C ATOM 87 SG CYS A 9 3.420 -7.657 -2.792 1.00 0.00 S ATOM 0 HA CYS A 9 3.860 -8.899 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.704 -9.069 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.484 -7.402 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 9 2.796 -7.411 -3.906 1.00 0.00 H new ATOM 93 N PHE A 10 4.062 -6.519 0.506 1.00 0.00 N ATOM 94 CA PHE A 10 4.283 -5.286 1.252 1.00 0.00 C ATOM 95 C PHE A 10 4.938 -4.227 0.371 1.00 0.00 C ATOM 96 O PHE A 10 5.811 -4.533 -0.442 1.00 0.00 O ATOM 97 CB PHE A 10 5.156 -5.557 2.479 1.00 0.00 C ATOM 98 CG PHE A 10 4.476 -6.393 3.525 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.482 -7.776 3.437 1.00 0.00 C ATOM 100 CD2 PHE A 10 3.832 -5.797 4.598 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.857 -8.548 4.398 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.206 -6.564 5.562 1.00 0.00 C ATOM 103 CZ PHE A 10 3.219 -7.941 5.462 1.00 0.00 C ATOM 0 H PHE A 10 4.820 -6.769 -0.129 1.00 0.00 H new ATOM 0 HA PHE A 10 3.314 -4.911 1.580 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.070 -6.059 2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.452 -4.606 2.921 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.981 -8.256 2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.819 -4.720 4.682 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.867 -9.625 4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.707 -6.087 6.393 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.731 -8.543 6.215 1.00 0.00 H new ATOM 113 N VAL A 11 4.511 -2.979 0.538 1.00 0.00 N ATOM 114 CA VAL A 11 5.056 -1.874 -0.241 1.00 0.00 C ATOM 115 C VAL A 11 5.489 -0.725 0.664 1.00 0.00 C ATOM 116 O VAL A 11 4.921 -0.516 1.736 1.00 0.00 O ATOM 117 CB VAL A 11 4.031 -1.348 -1.263 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.641 -2.446 -2.241 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.805 -0.797 -0.552 1.00 0.00 C ATOM 0 H VAL A 11 3.789 -2.708 1.206 1.00 0.00 H new ATOM 0 HA VAL A 11 5.924 -2.261 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 11 4.490 -0.537 -1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.916 -2.056 -2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.527 -2.790 -2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.200 -3.280 -1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.091 -0.430 -1.289 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.342 -1.587 0.039 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.102 0.021 0.104 1.00 0.00 H new ATOM 129 N LYS A 12 6.500 0.017 0.224 1.00 0.00 N ATOM 130 CA LYS A 12 7.010 1.147 0.992 1.00 0.00 C ATOM 131 C LYS A 12 6.591 2.469 0.358 1.00 0.00 C ATOM 132 O LYS A 12 6.755 2.671 -0.845 1.00 0.00 O ATOM 133 CB LYS A 12 8.536 1.076 1.090 1.00 0.00 C ATOM 134 CG LYS A 12 9.142 2.177 1.942 1.00 0.00 C ATOM 135 CD LYS A 12 10.568 2.489 1.518 1.00 0.00 C ATOM 136 CE LYS A 12 10.601 3.377 0.284 1.00 0.00 C ATOM 137 NZ LYS A 12 11.966 3.456 -0.306 1.00 0.00 N ATOM 0 H LYS A 12 6.982 -0.144 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 12 6.585 1.095 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.821 0.109 1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.959 1.130 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.533 3.077 1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.130 1.876 2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.092 2.982 2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.099 1.560 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.905 2.990 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.261 4.378 0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.995 4.219 -1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.658 3.653 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.199 2.552 -0.764 1.00 0.00 H new ATOM 151 N ALA A 13 6.052 3.368 1.175 1.00 0.00 N ATOM 152 CA ALA A 13 5.613 4.672 0.694 1.00 0.00 C ATOM 153 C ALA A 13 6.804 5.545 0.313 1.00 0.00 C ATOM 154 O ALA A 13 7.443 6.152 1.174 1.00 0.00 O ATOM 155 CB ALA A 13 4.764 5.365 1.749 1.00 0.00 C ATOM 0 H ALA A 13 5.909 3.217 2.174 1.00 0.00 H new ATOM 0 HA ALA A 13 5.008 4.518 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.443 6.338 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.889 4.754 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.351 5.500 2.657 1.00 0.00 H new ATOM 161 N LEU A 14 7.098 5.605 -0.981 1.00 0.00 N ATOM 162 CA LEU A 14 8.213 6.404 -1.476 1.00 0.00 C ATOM 163 C LEU A 14 8.081 7.858 -1.033 1.00 0.00 C ATOM 164 O LEU A 14 9.073 8.514 -0.718 1.00 0.00 O ATOM 165 CB LEU A 14 8.282 6.328 -3.003 1.00 0.00 C ATOM 166 CG LEU A 14 8.526 4.940 -3.596 1.00 0.00 C ATOM 167 CD1 LEU A 14 7.945 4.849 -4.998 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.014 4.621 -3.611 1.00 0.00 C ATOM 0 H LEU A 14 6.580 5.110 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 14 9.133 5.998 -1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.347 6.715 -3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.077 6.992 -3.344 1.00 0.00 H new ATOM 0 HG LEU A 14 8.023 4.204 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.128 3.854 -5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.871 5.033 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.418 5.594 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.169 3.629 -4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.539 5.361 -4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.401 4.644 -2.592 1.00 0.00 H new ATOM 180 N TYR A 15 6.849 8.353 -1.010 1.00 0.00 N ATOM 181 CA TYR A 15 6.586 9.729 -0.606 1.00 0.00 C ATOM 182 C TYR A 15 5.481 9.787 0.444 1.00 0.00 C ATOM 183 O TYR A 15 4.613 8.915 0.498 1.00 0.00 O ATOM 184 CB TYR A 15 6.196 10.574 -1.820 1.00 0.00 C ATOM 185 CG TYR A 15 7.198 10.509 -2.950 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.132 9.503 -3.906 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.212 11.453 -3.061 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.046 9.439 -4.940 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.129 11.397 -4.093 1.00 0.00 C ATOM 190 CZ TYR A 15 9.042 10.388 -5.029 1.00 0.00 C ATOM 191 OH TYR A 15 9.955 10.329 -6.058 1.00 0.00 O ATOM 0 H TYR A 15 6.017 7.822 -1.266 1.00 0.00 H new ATOM 0 HA TYR A 15 7.499 10.133 -0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.225 10.241 -2.187 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.080 11.612 -1.508 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.353 8.758 -3.840 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.284 12.243 -2.329 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.981 8.650 -5.674 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.910 12.140 -4.166 1.00 0.00 H new ATOM 0 HH TYR A 15 10.589 11.072 -5.976 1.00 0.00 H new ATOM 201 N ASP A 16 5.519 10.821 1.277 1.00 0.00 N ATOM 202 CA ASP A 16 4.520 10.996 2.326 1.00 0.00 C ATOM 203 C ASP A 16 3.137 11.226 1.726 1.00 0.00 C ATOM 204 O ASP A 16 2.927 12.175 0.970 1.00 0.00 O ATOM 205 CB ASP A 16 4.899 12.169 3.230 1.00 0.00 C ATOM 206 CG ASP A 16 5.296 13.402 2.443 1.00 0.00 C ATOM 207 OD1 ASP A 16 4.440 13.938 1.708 1.00 0.00 O ATOM 208 OD2 ASP A 16 6.463 13.832 2.561 1.00 0.00 O ATOM 0 H ASP A 16 6.231 11.551 1.247 1.00 0.00 H new ATOM 0 HA ASP A 16 4.491 10.084 2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.057 12.411 3.878 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.725 11.873 3.877 1.00 0.00 H new ATOM 213 N TYR A 17 2.197 10.352 2.066 1.00 0.00 N ATOM 214 CA TYR A 17 0.834 10.458 1.558 1.00 0.00 C ATOM 215 C TYR A 17 -0.104 11.012 2.626 1.00 0.00 C ATOM 216 O TYR A 17 -0.167 10.495 3.741 1.00 0.00 O ATOM 217 CB TYR A 17 0.336 9.091 1.086 1.00 0.00 C ATOM 218 CG TYR A 17 -0.981 9.149 0.345 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.159 9.473 1.007 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.048 8.879 -1.016 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.365 9.527 0.335 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.249 8.932 -1.697 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.405 9.256 -1.017 1.00 0.00 C ATOM 224 OH TYR A 17 -4.603 9.309 -1.691 1.00 0.00 O ATOM 0 H TYR A 17 2.353 9.562 2.692 1.00 0.00 H new ATOM 0 HA TYR A 17 0.841 11.147 0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.089 8.644 0.437 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.229 8.435 1.950 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.131 9.686 2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.145 8.623 -1.551 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.271 9.780 0.865 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.283 8.721 -2.756 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.207 8.622 -1.339 1.00 0.00 H new ATOM 234 N GLU A 18 -0.831 12.068 2.275 1.00 0.00 N ATOM 235 CA GLU A 18 -1.766 12.694 3.203 1.00 0.00 C ATOM 236 C GLU A 18 -3.208 12.364 2.828 1.00 0.00 C ATOM 237 O GLU A 18 -3.764 12.939 1.893 1.00 0.00 O ATOM 238 CB GLU A 18 -1.565 14.210 3.219 1.00 0.00 C ATOM 239 CG GLU A 18 -0.333 14.653 3.990 1.00 0.00 C ATOM 240 CD GLU A 18 -0.324 14.144 5.418 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.314 14.387 6.140 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.672 13.504 5.815 1.00 0.00 O ATOM 0 H GLU A 18 -0.791 12.508 1.356 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.569 12.299 4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.489 14.569 2.193 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.446 14.680 3.657 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.560 14.297 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.285 15.742 3.996 1.00 0.00 H new ATOM 249 N GLY A 19 -3.807 11.433 3.564 1.00 0.00 N ATOM 250 CA GLY A 19 -5.178 11.042 3.293 1.00 0.00 C ATOM 251 C GLY A 19 -6.175 12.117 3.681 1.00 0.00 C ATOM 252 O GLY A 19 -6.323 12.438 4.860 1.00 0.00 O ATOM 0 H GLY A 19 -3.367 10.943 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.285 10.817 2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.406 10.126 3.838 1.00 0.00 H new ATOM 256 N GLN A 20 -6.858 12.675 2.687 1.00 0.00 N ATOM 257 CA GLN A 20 -7.844 13.721 2.931 1.00 0.00 C ATOM 258 C GLN A 20 -8.989 13.200 3.793 1.00 0.00 C ATOM 259 O GLN A 20 -9.508 13.913 4.652 1.00 0.00 O ATOM 260 CB GLN A 20 -8.390 14.255 1.605 1.00 0.00 C ATOM 261 CG GLN A 20 -7.318 14.830 0.693 1.00 0.00 C ATOM 262 CD GLN A 20 -6.622 16.035 1.297 1.00 0.00 C ATOM 263 OE1 GLN A 20 -5.882 15.914 2.274 1.00 0.00 O ATOM 264 NE2 GLN A 20 -6.857 17.206 0.718 1.00 0.00 N ATOM 0 H GLN A 20 -6.747 12.420 1.706 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.351 14.532 3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.905 13.449 1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.132 15.027 1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.579 14.059 0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.769 15.115 -0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.477 17.260 -0.090 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.417 18.052 1.081 1.00 0.00 H new ATOM 273 N THR A 21 -9.380 11.951 3.557 1.00 0.00 N ATOM 274 CA THR A 21 -10.464 11.335 4.311 1.00 0.00 C ATOM 275 C THR A 21 -10.031 10.000 4.907 1.00 0.00 C ATOM 276 O THR A 21 -9.084 9.375 4.430 1.00 0.00 O ATOM 277 CB THR A 21 -11.706 11.110 3.427 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.370 10.273 2.314 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.258 12.435 2.922 1.00 0.00 C ATOM 0 H THR A 21 -8.962 11.347 2.850 1.00 0.00 H new ATOM 0 HA THR A 21 -10.719 12.024 5.116 1.00 0.00 H new ATOM 0 HB THR A 21 -12.471 10.622 4.031 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.165 10.133 1.758 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.134 12.251 2.300 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.540 13.059 3.770 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.496 12.946 2.333 1.00 0.00 H new ATOM 287 N ASP A 22 -10.730 9.569 5.951 1.00 0.00 N ATOM 288 CA ASP A 22 -10.418 8.307 6.611 1.00 0.00 C ATOM 289 C ASP A 22 -10.298 7.177 5.594 1.00 0.00 C ATOM 290 O ASP A 22 -9.366 6.374 5.650 1.00 0.00 O ATOM 291 CB ASP A 22 -11.493 7.968 7.645 1.00 0.00 C ATOM 292 CG ASP A 22 -11.484 8.921 8.824 1.00 0.00 C ATOM 293 OD1 ASP A 22 -12.151 9.974 8.741 1.00 0.00 O ATOM 294 OD2 ASP A 22 -10.810 8.613 9.829 1.00 0.00 O ATOM 0 H ASP A 22 -11.516 10.075 6.358 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.460 8.418 7.118 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.473 7.994 7.168 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.340 6.950 8.003 1.00 0.00 H new ATOM 299 N ASP A 23 -11.248 7.119 4.667 1.00 0.00 N ATOM 300 CA ASP A 23 -11.249 6.087 3.637 1.00 0.00 C ATOM 301 C ASP A 23 -9.846 5.878 3.075 1.00 0.00 C ATOM 302 O ASP A 23 -9.423 4.746 2.842 1.00 0.00 O ATOM 303 CB ASP A 23 -12.213 6.462 2.510 1.00 0.00 C ATOM 304 CG ASP A 23 -13.657 6.488 2.968 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.325 5.435 2.886 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.120 7.560 3.409 1.00 0.00 O ATOM 0 H ASP A 23 -12.027 7.775 4.608 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.581 5.154 4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.942 7.441 2.115 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.107 5.749 1.693 1.00 0.00 H new ATOM 311 N GLU A 24 -9.131 6.977 2.859 1.00 0.00 N ATOM 312 CA GLU A 24 -7.776 6.914 2.323 1.00 0.00 C ATOM 313 C GLU A 24 -6.779 6.520 3.408 1.00 0.00 C ATOM 314 O GLU A 24 -7.151 6.317 4.565 1.00 0.00 O ATOM 315 CB GLU A 24 -7.380 8.261 1.716 1.00 0.00 C ATOM 316 CG GLU A 24 -8.064 8.557 0.391 1.00 0.00 C ATOM 317 CD GLU A 24 -7.489 7.747 -0.755 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.323 7.312 -0.647 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.203 7.550 -1.760 1.00 0.00 O ATOM 0 H GLU A 24 -9.467 7.922 3.047 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.757 6.153 1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.620 9.054 2.424 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.300 8.281 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.130 8.346 0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.967 9.619 0.165 1.00 0.00 H new ATOM 326 N LEU A 25 -5.511 6.412 3.028 1.00 0.00 N ATOM 327 CA LEU A 25 -4.459 6.042 3.968 1.00 0.00 C ATOM 328 C LEU A 25 -3.366 7.105 4.008 1.00 0.00 C ATOM 329 O LEU A 25 -2.930 7.602 2.970 1.00 0.00 O ATOM 330 CB LEU A 25 -3.856 4.690 3.582 1.00 0.00 C ATOM 331 CG LEU A 25 -3.282 3.859 4.731 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.391 3.403 5.666 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.512 2.663 4.190 1.00 0.00 C ATOM 0 H LEU A 25 -5.186 6.575 2.075 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.903 5.966 4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.625 4.101 3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.064 4.863 2.854 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.592 4.484 5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.964 2.813 6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.899 4.274 6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.106 2.794 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.110 2.083 5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.181 2.037 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.693 3.012 3.562 1.00 0.00 H new ATOM 345 N SER A 26 -2.926 7.449 5.215 1.00 0.00 N ATOM 346 CA SER A 26 -1.885 8.454 5.391 1.00 0.00 C ATOM 347 C SER A 26 -0.640 7.842 6.025 1.00 0.00 C ATOM 348 O SER A 26 -0.672 7.382 7.167 1.00 0.00 O ATOM 349 CB SER A 26 -2.399 9.605 6.258 1.00 0.00 C ATOM 350 OG SER A 26 -2.572 9.192 7.603 1.00 0.00 O ATOM 0 H SER A 26 -3.275 7.046 6.085 1.00 0.00 H new ATOM 0 HA SER A 26 -1.618 8.840 4.407 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.696 10.437 6.217 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.347 9.968 5.861 1.00 0.00 H new ATOM 0 HG SER A 26 -1.914 8.498 7.819 1.00 0.00 H new ATOM 356 N PHE A 27 0.458 7.839 5.276 1.00 0.00 N ATOM 357 CA PHE A 27 1.715 7.282 5.763 1.00 0.00 C ATOM 358 C PHE A 27 2.878 8.223 5.464 1.00 0.00 C ATOM 359 O PHE A 27 2.907 8.910 4.443 1.00 0.00 O ATOM 360 CB PHE A 27 1.972 5.915 5.125 1.00 0.00 C ATOM 361 CG PHE A 27 1.383 5.774 3.751 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.991 6.368 2.657 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.220 5.047 3.554 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.450 6.240 1.392 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.326 4.915 2.291 1.00 0.00 C ATOM 366 CZ PHE A 27 0.291 5.511 1.208 1.00 0.00 C ATOM 0 H PHE A 27 0.503 8.216 4.329 1.00 0.00 H new ATOM 0 HA PHE A 27 1.637 7.162 6.844 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.047 5.745 5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.560 5.139 5.770 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.898 6.938 2.794 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.266 4.578 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.933 6.710 0.548 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.234 4.347 2.151 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.132 5.407 0.220 1.00 0.00 H new ATOM 376 N PRO A 28 3.861 8.256 6.376 1.00 0.00 N ATOM 377 CA PRO A 28 5.046 9.108 6.233 1.00 0.00 C ATOM 378 C PRO A 28 5.967 8.636 5.113 1.00 0.00 C ATOM 379 O PRO A 28 5.831 7.520 4.614 1.00 0.00 O ATOM 380 CB PRO A 28 5.743 8.977 7.589 1.00 0.00 C ATOM 381 CG PRO A 28 5.297 7.658 8.118 1.00 0.00 C ATOM 382 CD PRO A 28 3.893 7.463 7.616 1.00 0.00 C ATOM 0 HA PRO A 28 4.782 10.133 5.971 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.827 9.015 7.482 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.460 9.789 8.259 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.950 6.857 7.771 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.327 7.644 9.207 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.676 6.412 7.426 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.156 7.815 8.337 1.00 0.00 H new ATOM 390 N GLU A 29 6.904 9.495 4.723 1.00 0.00 N ATOM 391 CA GLU A 29 7.847 9.165 3.661 1.00 0.00 C ATOM 392 C GLU A 29 8.721 7.979 4.059 1.00 0.00 C ATOM 393 O GLU A 29 9.714 8.135 4.769 1.00 0.00 O ATOM 394 CB GLU A 29 8.727 10.374 3.336 1.00 0.00 C ATOM 395 CG GLU A 29 9.868 10.058 2.384 1.00 0.00 C ATOM 396 CD GLU A 29 10.939 11.131 2.380 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.664 11.250 3.390 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.052 11.852 1.367 1.00 0.00 O ATOM 0 H GLU A 29 7.030 10.423 5.126 1.00 0.00 H new ATOM 0 HA GLU A 29 7.275 8.892 2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.107 11.157 2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.138 10.773 4.263 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.316 9.104 2.663 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.472 9.941 1.375 1.00 0.00 H new ATOM 405 N GLY A 30 8.344 6.791 3.596 1.00 0.00 N ATOM 406 CA GLY A 30 9.102 5.595 3.914 1.00 0.00 C ATOM 407 C GLY A 30 8.385 4.699 4.904 1.00 0.00 C ATOM 408 O GLY A 30 8.978 4.241 5.880 1.00 0.00 O ATOM 0 H GLY A 30 7.527 6.636 3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.295 5.037 2.998 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.071 5.881 4.323 1.00 0.00 H new ATOM 412 N ALA A 31 7.103 4.450 4.653 1.00 0.00 N ATOM 413 CA ALA A 31 6.304 3.604 5.530 1.00 0.00 C ATOM 414 C ALA A 31 5.839 2.346 4.804 1.00 0.00 C ATOM 415 O ALA A 31 5.338 2.416 3.681 1.00 0.00 O ATOM 416 CB ALA A 31 5.110 4.378 6.067 1.00 0.00 C ATOM 0 H ALA A 31 6.597 4.822 3.850 1.00 0.00 H new ATOM 0 HA ALA A 31 6.930 3.298 6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.522 3.733 6.721 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.461 5.243 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.490 4.713 5.236 1.00 0.00 H new ATOM 422 N ILE A 32 6.008 1.198 5.451 1.00 0.00 N ATOM 423 CA ILE A 32 5.604 -0.075 4.866 1.00 0.00 C ATOM 424 C ILE A 32 4.098 -0.280 4.982 1.00 0.00 C ATOM 425 O ILE A 32 3.481 0.121 5.970 1.00 0.00 O ATOM 426 CB ILE A 32 6.326 -1.257 5.539 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.835 -1.008 5.576 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.015 -2.554 4.806 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.516 -1.230 4.243 1.00 0.00 C ATOM 0 H ILE A 32 6.422 1.123 6.380 1.00 0.00 H new ATOM 0 HA ILE A 32 5.883 -0.042 3.813 1.00 0.00 H new ATOM 0 HB ILE A 32 5.967 -1.347 6.564 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.018 0.016 5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.286 -1.666 6.319 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.532 -3.380 5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.940 -2.735 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.349 -2.476 3.771 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.584 -1.035 4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.363 -2.261 3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.092 -0.554 3.501 1.00 0.00 H new ATOM 441 N ILE A 33 3.512 -0.909 3.969 1.00 0.00 N ATOM 442 CA ILE A 33 2.078 -1.170 3.959 1.00 0.00 C ATOM 443 C ILE A 33 1.786 -2.621 3.593 1.00 0.00 C ATOM 444 O ILE A 33 2.403 -3.179 2.684 1.00 0.00 O ATOM 445 CB ILE A 33 1.344 -0.245 2.970 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.605 1.221 3.320 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.149 -0.539 2.979 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.226 2.183 2.215 1.00 0.00 C ATOM 0 H ILE A 33 4.008 -1.247 3.145 1.00 0.00 H new ATOM 0 HA ILE A 33 1.714 -0.972 4.967 1.00 0.00 H new ATOM 0 HB ILE A 33 1.726 -0.433 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.046 1.476 4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.662 1.348 3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.654 0.122 2.275 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.317 -1.576 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.546 -0.375 3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.438 3.204 2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.804 1.954 1.319 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.163 2.085 1.996 1.00 0.00 H new ATOM 460 N ARG A 34 0.841 -3.227 4.304 1.00 0.00 N ATOM 461 CA ARG A 34 0.467 -4.614 4.053 1.00 0.00 C ATOM 462 C ARG A 34 -0.654 -4.696 3.021 1.00 0.00 C ATOM 463 O ARG A 34 -1.805 -4.368 3.312 1.00 0.00 O ATOM 464 CB ARG A 34 0.027 -5.289 5.354 1.00 0.00 C ATOM 465 CG ARG A 34 -0.357 -6.749 5.182 1.00 0.00 C ATOM 466 CD ARG A 34 -1.187 -7.248 6.354 1.00 0.00 C ATOM 467 NE ARG A 34 -0.452 -7.179 7.614 1.00 0.00 N ATOM 468 CZ ARG A 34 -0.789 -7.864 8.701 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.845 -8.666 8.682 1.00 0.00 N ATOM 470 NH2 ARG A 34 -0.070 -7.748 9.810 1.00 0.00 N ATOM 0 H ARG A 34 0.320 -2.780 5.058 1.00 0.00 H new ATOM 0 HA ARG A 34 1.340 -5.134 3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.835 -5.218 6.082 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.822 -4.745 5.767 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.921 -6.872 4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.544 -7.355 5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.097 -6.654 6.432 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.493 -8.278 6.169 1.00 0.00 H new ATOM 0 HE ARG A 34 0.366 -6.571 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.400 -8.758 7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.102 -9.191 9.518 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.743 -7.132 9.829 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.330 -8.275 10.644 1.00 0.00 H new ATOM 484 N ILE A 35 -0.309 -5.135 1.815 1.00 0.00 N ATOM 485 CA ILE A 35 -1.286 -5.260 0.740 1.00 0.00 C ATOM 486 C ILE A 35 -2.343 -6.306 1.078 1.00 0.00 C ATOM 487 O ILE A 35 -2.128 -7.505 0.889 1.00 0.00 O ATOM 488 CB ILE A 35 -0.612 -5.638 -0.592 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.425 -4.583 -0.982 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.656 -5.794 -1.688 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.161 -3.202 -1.173 1.00 0.00 C ATOM 0 H ILE A 35 0.639 -5.410 1.558 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.764 -4.286 0.632 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.101 -6.592 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.194 -4.539 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.916 -4.891 -1.905 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.164 -6.061 -2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.360 -6.579 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.193 -4.854 -1.816 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.631 -2.506 -1.448 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.910 -3.231 -1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.627 -2.873 -0.244 1.00 0.00 H new ATOM 503 N LEU A 36 -3.485 -5.846 1.576 1.00 0.00 N ATOM 504 CA LEU A 36 -4.578 -6.742 1.938 1.00 0.00 C ATOM 505 C LEU A 36 -5.342 -7.198 0.699 1.00 0.00 C ATOM 506 O LEU A 36 -5.498 -8.394 0.458 1.00 0.00 O ATOM 507 CB LEU A 36 -5.531 -6.048 2.912 1.00 0.00 C ATOM 508 CG LEU A 36 -4.913 -5.560 4.223 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.845 -4.581 4.920 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.594 -6.736 5.133 1.00 0.00 C ATOM 0 H LEU A 36 -3.679 -4.858 1.738 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.150 -7.620 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.979 -5.194 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.341 -6.738 3.150 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.982 -5.042 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.389 -4.244 5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.022 -3.723 4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.793 -5.073 5.138 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.155 -6.369 6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.510 -7.282 5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.888 -7.400 4.635 1.00 0.00 H new ATOM 522 N ASN A 37 -5.815 -6.235 -0.086 1.00 0.00 N ATOM 523 CA ASN A 37 -6.561 -6.537 -1.302 1.00 0.00 C ATOM 524 C ASN A 37 -5.933 -5.851 -2.511 1.00 0.00 C ATOM 525 O ASN A 37 -5.788 -4.629 -2.539 1.00 0.00 O ATOM 526 CB ASN A 37 -8.019 -6.097 -1.152 1.00 0.00 C ATOM 527 CG ASN A 37 -8.866 -7.134 -0.440 1.00 0.00 C ATOM 528 OD1 ASN A 37 -9.579 -7.912 -1.074 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.791 -7.149 0.886 1.00 0.00 N ATOM 0 H ASN A 37 -5.695 -5.239 0.099 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.527 -7.615 -1.461 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.057 -5.159 -0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.440 -5.903 -2.138 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.338 -7.824 1.420 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.186 -6.485 1.370 1.00 0.00 H new ATOM 647 N PHE A 46 -6.731 1.253 -7.093 1.00 0.00 N ATOM 648 CA PHE A 46 -6.343 1.555 -5.720 1.00 0.00 C ATOM 649 C PHE A 46 -6.167 0.274 -4.910 1.00 0.00 C ATOM 650 O PHE A 46 -6.823 -0.734 -5.173 1.00 0.00 O ATOM 651 CB PHE A 46 -7.392 2.451 -5.057 1.00 0.00 C ATOM 652 CG PHE A 46 -7.259 3.902 -5.424 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.388 4.311 -6.741 1.00 0.00 C ATOM 654 CD2 PHE A 46 -7.006 4.856 -4.452 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.266 5.645 -7.082 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.883 6.191 -4.786 1.00 0.00 C ATOM 657 CZ PHE A 46 -7.014 6.586 -6.103 1.00 0.00 C ATOM 0 HA PHE A 46 -5.389 2.081 -5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.386 2.103 -5.338 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.313 2.349 -3.975 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.586 3.579 -7.510 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.904 4.553 -3.421 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.368 5.951 -8.113 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.685 6.925 -4.018 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.920 7.629 -6.367 1.00 0.00 H new ATOM 667 N TRP A 47 -5.278 0.322 -3.926 1.00 0.00 N ATOM 668 CA TRP A 47 -5.014 -0.835 -3.077 1.00 0.00 C ATOM 669 C TRP A 47 -5.430 -0.559 -1.636 1.00 0.00 C ATOM 670 O TRP A 47 -5.502 0.594 -1.212 1.00 0.00 O ATOM 671 CB TRP A 47 -3.531 -1.205 -3.131 1.00 0.00 C ATOM 672 CG TRP A 47 -3.139 -1.906 -4.396 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.976 -2.498 -5.298 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.811 -2.090 -4.898 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.249 -3.039 -6.331 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.918 -2.801 -6.109 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.542 -1.722 -4.443 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.804 -3.151 -6.868 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.563 -2.069 -5.197 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.426 -2.777 -6.399 1.00 0.00 C ATOM 0 H TRP A 47 -4.727 1.149 -3.695 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.604 -1.672 -3.452 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.934 -0.299 -3.026 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.292 -1.844 -2.281 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.052 -2.536 -5.212 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.637 -3.537 -7.132 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.427 -1.176 -3.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.907 -3.698 -7.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.548 -1.790 -4.854 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.309 -3.032 -6.966 1.00 0.00 H new ATOM 691 N GLU A 48 -5.702 -1.624 -0.889 1.00 0.00 N ATOM 692 CA GLU A 48 -6.111 -1.495 0.504 1.00 0.00 C ATOM 693 C GLU A 48 -5.128 -2.207 1.429 1.00 0.00 C ATOM 694 O GLU A 48 -4.878 -3.403 1.285 1.00 0.00 O ATOM 695 CB GLU A 48 -7.517 -2.065 0.701 1.00 0.00 C ATOM 696 CG GLU A 48 -8.099 -1.788 2.077 1.00 0.00 C ATOM 697 CD GLU A 48 -9.306 -2.654 2.385 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.014 -3.045 1.434 1.00 0.00 O ATOM 699 OE2 GLU A 48 -9.541 -2.940 3.578 1.00 0.00 O ATOM 0 H GLU A 48 -5.646 -2.585 -1.225 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.118 -0.435 0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.180 -1.645 -0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.489 -3.142 0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.332 -1.958 2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.384 -0.738 2.142 1.00 0.00 H new ATOM 706 N GLY A 49 -4.572 -1.461 2.379 1.00 0.00 N ATOM 707 CA GLY A 49 -3.622 -2.037 3.313 1.00 0.00 C ATOM 708 C GLY A 49 -3.687 -1.388 4.681 1.00 0.00 C ATOM 709 O GLY A 49 -4.246 -0.302 4.833 1.00 0.00 O ATOM 0 H GLY A 49 -4.762 -0.469 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.816 -3.105 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.614 -1.932 2.912 1.00 0.00 H new ATOM 713 N GLU A 50 -3.116 -2.055 5.679 1.00 0.00 N ATOM 714 CA GLU A 50 -3.115 -1.536 7.042 1.00 0.00 C ATOM 715 C GLU A 50 -1.732 -1.018 7.426 1.00 0.00 C ATOM 716 O GLU A 50 -0.715 -1.636 7.109 1.00 0.00 O ATOM 717 CB GLU A 50 -3.556 -2.622 8.025 1.00 0.00 C ATOM 718 CG GLU A 50 -3.938 -2.085 9.394 1.00 0.00 C ATOM 719 CD GLU A 50 -4.471 -3.165 10.316 1.00 0.00 C ATOM 720 OE1 GLU A 50 -5.671 -3.495 10.212 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.688 -3.679 11.142 1.00 0.00 O ATOM 0 H GLU A 50 -2.649 -2.955 5.570 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.820 -0.706 7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.407 -3.158 7.604 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.749 -3.346 8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.067 -1.618 9.853 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.692 -1.307 9.277 1.00 0.00 H new ATOM 793 N ILE A 55 -6.447 1.519 8.463 1.00 0.00 N ATOM 794 CA ILE A 55 -6.914 0.925 7.216 1.00 0.00 C ATOM 795 C ILE A 55 -7.421 1.994 6.254 1.00 0.00 C ATOM 796 O ILE A 55 -8.271 2.810 6.608 1.00 0.00 O ATOM 797 CB ILE A 55 -8.037 -0.099 7.465 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.548 -1.207 8.400 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.521 -0.685 6.148 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.651 -2.123 8.881 1.00 0.00 C ATOM 0 HA ILE A 55 -6.060 0.414 6.771 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.874 0.410 7.942 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.794 -1.800 7.883 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.061 -0.754 9.263 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.315 -1.407 6.341 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.904 0.114 5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.692 -1.183 5.645 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.231 -2.884 9.539 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.395 -1.542 9.426 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.123 -2.605 8.025 1.00 0.00 H new ATOM 812 N GLY A 56 -6.893 1.983 5.033 1.00 0.00 N ATOM 813 CA GLY A 56 -7.306 2.955 4.038 1.00 0.00 C ATOM 814 C GLY A 56 -6.983 2.510 2.625 1.00 0.00 C ATOM 815 O GLY A 56 -6.673 1.342 2.389 1.00 0.00 O ATOM 0 H GLY A 56 -6.187 1.318 4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.379 3.127 4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.814 3.907 4.238 1.00 0.00 H new ATOM 819 N VAL A 57 -7.058 3.443 1.681 1.00 0.00 N ATOM 820 CA VAL A 57 -6.772 3.141 0.283 1.00 0.00 C ATOM 821 C VAL A 57 -5.702 4.075 -0.273 1.00 0.00 C ATOM 822 O VAL A 57 -5.501 5.178 0.235 1.00 0.00 O ATOM 823 CB VAL A 57 -8.039 3.254 -0.586 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.099 2.270 -0.115 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.574 4.678 -0.564 1.00 0.00 C ATOM 0 H VAL A 57 -7.314 4.414 1.859 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.407 2.114 0.249 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.777 3.004 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.987 2.364 -0.741 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.710 1.254 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.361 2.485 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.469 4.740 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.821 4.958 0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.816 5.358 -0.953 1.00 0.00 H new ATOM 835 N PHE A 58 -5.019 3.625 -1.320 1.00 0.00 N ATOM 836 CA PHE A 58 -3.968 4.419 -1.946 1.00 0.00 C ATOM 837 C PHE A 58 -3.928 4.178 -3.452 1.00 0.00 C ATOM 838 O PHE A 58 -4.402 3.159 -3.956 1.00 0.00 O ATOM 839 CB PHE A 58 -2.609 4.084 -1.328 1.00 0.00 C ATOM 840 CG PHE A 58 -2.442 2.628 -1.001 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.250 2.020 -0.053 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.477 1.867 -1.641 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.098 0.680 0.250 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.321 0.526 -1.342 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.133 -0.068 -0.396 1.00 0.00 C ATOM 0 H PHE A 58 -5.174 2.715 -1.753 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.189 5.472 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.821 4.386 -2.018 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.478 4.670 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.007 2.600 0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.839 2.326 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.733 0.218 0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.565 -0.056 -1.848 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.014 -1.116 -0.162 1.00 0.00 H new ATOM 855 N PRO A 59 -3.350 5.137 -4.189 1.00 0.00 N ATOM 856 CA PRO A 59 -3.233 5.053 -5.648 1.00 0.00 C ATOM 857 C PRO A 59 -2.244 3.980 -6.090 1.00 0.00 C ATOM 858 O PRO A 59 -2.078 3.729 -7.283 1.00 0.00 O ATOM 859 CB PRO A 59 -2.728 6.443 -6.045 1.00 0.00 C ATOM 860 CG PRO A 59 -2.024 6.950 -4.834 1.00 0.00 C ATOM 861 CD PRO A 59 -2.763 6.378 -3.655 1.00 0.00 C ATOM 0 HA PRO A 59 -4.178 4.778 -6.117 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.055 6.390 -6.901 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.552 7.098 -6.327 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.980 6.636 -4.830 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.030 8.040 -4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.093 6.178 -2.819 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.530 7.062 -3.292 1.00 0.00 H new ATOM 869 N SER A 60 -1.589 3.351 -5.120 1.00 0.00 N ATOM 870 CA SER A 60 -0.612 2.307 -5.409 1.00 0.00 C ATOM 871 C SER A 60 0.434 2.802 -6.403 1.00 0.00 C ATOM 872 O SER A 60 0.980 2.025 -7.186 1.00 0.00 O ATOM 873 CB SER A 60 -1.312 1.065 -5.965 1.00 0.00 C ATOM 874 OG SER A 60 -1.640 1.233 -7.333 1.00 0.00 O ATOM 0 H SER A 60 -1.717 3.546 -4.127 1.00 0.00 H new ATOM 0 HA SER A 60 -0.109 2.046 -4.478 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.665 0.196 -5.847 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.218 0.868 -5.392 1.00 0.00 H new ATOM 0 HG SER A 60 -1.598 2.184 -7.565 1.00 0.00 H new ATOM 880 N VAL A 61 0.708 4.102 -6.365 1.00 0.00 N ATOM 881 CA VAL A 61 1.690 4.703 -7.260 1.00 0.00 C ATOM 882 C VAL A 61 2.795 5.401 -6.475 1.00 0.00 C ATOM 883 O VAL A 61 3.919 5.546 -6.959 1.00 0.00 O ATOM 884 CB VAL A 61 1.032 5.718 -8.214 1.00 0.00 C ATOM 885 CG1 VAL A 61 -0.101 5.066 -8.990 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.532 6.929 -7.439 1.00 0.00 C ATOM 0 H VAL A 61 0.264 4.759 -5.724 1.00 0.00 H new ATOM 0 HA VAL A 61 2.122 3.892 -7.846 1.00 0.00 H new ATOM 0 HB VAL A 61 1.781 6.056 -8.930 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.553 5.799 -9.658 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.291 4.234 -9.575 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.854 4.697 -8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.070 7.636 -8.128 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.203 6.610 -6.700 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.370 7.409 -6.934 1.00 0.00 H new ATOM 896 N LEU A 62 2.470 5.831 -5.262 1.00 0.00 N ATOM 897 CA LEU A 62 3.435 6.515 -4.408 1.00 0.00 C ATOM 898 C LEU A 62 4.154 5.524 -3.497 1.00 0.00 C ATOM 899 O LEU A 62 4.775 5.912 -2.508 1.00 0.00 O ATOM 900 CB LEU A 62 2.735 7.583 -3.566 1.00 0.00 C ATOM 901 CG LEU A 62 2.022 8.690 -4.344 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.137 9.508 -3.417 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.033 9.584 -5.046 1.00 0.00 C ATOM 0 H LEU A 62 1.545 5.718 -4.847 1.00 0.00 H new ATOM 0 HA LEU A 62 4.175 6.994 -5.049 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.005 7.090 -2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.475 8.045 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 62 1.389 8.227 -5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.638 10.291 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.390 8.859 -2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.748 9.962 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.508 10.366 -5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.692 10.039 -4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.625 8.988 -5.741 1.00 0.00 H new ATOM 915 N VAL A 63 4.066 4.242 -3.840 1.00 0.00 N ATOM 916 CA VAL A 63 4.710 3.196 -3.055 1.00 0.00 C ATOM 917 C VAL A 63 5.563 2.293 -3.939 1.00 0.00 C ATOM 918 O VAL A 63 5.361 2.224 -5.151 1.00 0.00 O ATOM 919 CB VAL A 63 3.674 2.335 -2.310 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.757 3.210 -1.469 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.870 1.498 -3.294 1.00 0.00 C ATOM 0 H VAL A 63 3.555 3.904 -4.656 1.00 0.00 H new ATOM 0 HA VAL A 63 5.348 3.695 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 63 4.205 1.658 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.032 2.583 -0.950 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.349 3.761 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.232 3.914 -2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.143 0.896 -2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.349 2.155 -3.990 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.542 0.843 -3.848 1.00 0.00 H new ATOM 931 N GLU A 64 6.517 1.601 -3.324 1.00 0.00 N ATOM 932 CA GLU A 64 7.401 0.702 -4.056 1.00 0.00 C ATOM 933 C GLU A 64 7.335 -0.711 -3.484 1.00 0.00 C ATOM 934 O GLU A 64 7.187 -0.896 -2.277 1.00 0.00 O ATOM 935 CB GLU A 64 8.842 1.217 -4.009 1.00 0.00 C ATOM 936 CG GLU A 64 9.515 1.018 -2.661 1.00 0.00 C ATOM 937 CD GLU A 64 11.024 1.143 -2.738 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.518 1.768 -3.700 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.711 0.615 -1.839 1.00 0.00 O ATOM 0 H GLU A 64 6.697 1.646 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 64 7.068 0.671 -5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.426 0.708 -4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.848 2.279 -4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.129 1.753 -1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.255 0.034 -2.271 1.00 0.00 H new ATOM 946 N GLU A 65 7.446 -1.704 -4.361 1.00 0.00 N ATOM 947 CA GLU A 65 7.398 -3.100 -3.944 1.00 0.00 C ATOM 948 C GLU A 65 8.705 -3.513 -3.273 1.00 0.00 C ATOM 949 O GLU A 65 9.788 -3.102 -3.692 1.00 0.00 O ATOM 950 CB GLU A 65 7.120 -4.006 -5.145 1.00 0.00 C ATOM 951 CG GLU A 65 5.667 -3.998 -5.590 1.00 0.00 C ATOM 952 CD GLU A 65 5.471 -4.630 -6.955 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.039 -4.109 -7.937 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.750 -5.646 -7.040 1.00 0.00 O ATOM 0 H GLU A 65 7.570 -1.567 -5.364 1.00 0.00 H new ATOM 0 HA GLU A 65 6.589 -3.208 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.748 -3.693 -5.979 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.409 -5.027 -4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.063 -4.532 -4.856 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.304 -2.971 -5.614 1.00 0.00 H new ATOM 961 N LEU A 66 8.596 -4.328 -2.230 1.00 0.00 N ATOM 962 CA LEU A 66 9.768 -4.798 -1.500 1.00 0.00 C ATOM 963 C LEU A 66 10.290 -6.104 -2.090 1.00 0.00 C ATOM 964 O LEU A 66 9.514 -6.994 -2.437 1.00 0.00 O ATOM 965 CB LEU A 66 9.428 -4.993 -0.021 1.00 0.00 C ATOM 966 CG LEU A 66 9.082 -3.725 0.761 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.261 -4.067 1.995 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.348 -2.976 1.150 1.00 0.00 C ATOM 0 H LEU A 66 7.708 -4.677 -1.871 1.00 0.00 H new ATOM 0 HA LEU A 66 10.549 -4.043 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.585 -5.681 0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.275 -5.476 0.465 1.00 0.00 H new ATOM 0 HG LEU A 66 8.484 -3.077 0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.024 -3.153 2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.337 -4.559 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.833 -4.735 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.082 -2.077 1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.973 -3.616 1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.897 -2.698 0.250 1.00 0.00 H new