USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 152:sc= 0.505 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 96:sc= 0.104 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 28 THR OG1 : rot -87:sc= -0.361 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.1) USER MOD Single : A 49 HIS : no HE2:sc= -0.525 K(o=-0.53,f=-1.7) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HE2:sc= -4.51! X(o=-4.5!,f=-4.5) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.855 -7.133 2.996 1.00 0.00 N ATOM 119 CA ARG A 11 1.474 -6.668 3.047 1.00 0.00 C ATOM 120 C ARG A 11 1.115 -5.890 1.784 1.00 0.00 C ATOM 121 O ARG A 11 1.646 -4.806 1.539 1.00 0.00 O ATOM 122 CB ARG A 11 1.255 -5.789 4.279 1.00 0.00 C ATOM 123 CG ARG A 11 0.747 -6.554 5.491 1.00 0.00 C ATOM 124 CD ARG A 11 -0.773 -6.588 5.531 1.00 0.00 C ATOM 125 NE ARG A 11 -1.278 -7.008 6.836 1.00 0.00 N ATOM 126 CZ ARG A 11 -2.482 -7.536 7.022 1.00 0.00 C ATOM 127 NH1 ARG A 11 -3.301 -7.706 5.994 1.00 0.00 N ATOM 128 NH2 ARG A 11 -2.870 -7.894 8.240 1.00 0.00 N ATOM 0 HA ARG A 11 0.825 -7.541 3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.194 -5.299 4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.542 -5.002 4.032 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.134 -7.573 5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.126 -6.089 6.401 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.164 -5.599 5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.140 -7.270 4.764 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.673 -6.889 7.648 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.007 -7.431 5.057 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.225 -8.112 6.140 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.243 -7.764 9.034 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.795 -8.300 8.382 1.00 0.00 H new ATOM 142 N ARG A 12 0.212 -6.451 0.987 1.00 0.00 N ATOM 143 CA ARG A 12 -0.216 -5.811 -0.251 1.00 0.00 C ATOM 144 C ARG A 12 -1.618 -5.226 -0.104 1.00 0.00 C ATOM 145 O ARG A 12 -2.463 -5.780 0.599 1.00 0.00 O ATOM 146 CB ARG A 12 -0.189 -6.815 -1.405 1.00 0.00 C ATOM 147 CG ARG A 12 1.162 -6.917 -2.093 1.00 0.00 C ATOM 148 CD ARG A 12 1.065 -7.685 -3.401 1.00 0.00 C ATOM 149 NE ARG A 12 2.376 -8.102 -3.890 1.00 0.00 N ATOM 150 CZ ARG A 12 2.551 -9.027 -4.828 1.00 0.00 C ATOM 151 NH1 ARG A 12 1.503 -9.627 -5.375 1.00 0.00 N ATOM 152 NH2 ARG A 12 3.776 -9.352 -5.220 1.00 0.00 N ATOM 0 H ARG A 12 -0.237 -7.347 1.176 1.00 0.00 H new ATOM 0 HA ARG A 12 0.477 -4.999 -0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.469 -7.798 -1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.941 -6.530 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.550 -5.917 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.872 -7.412 -1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.435 -8.563 -3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.580 -7.062 -4.152 1.00 0.00 H new ATOM 0 HE ARG A 12 3.203 -7.659 -3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.560 -9.379 -5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.640 -10.337 -6.095 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.584 -8.892 -4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.910 -10.062 -5.940 1.00 0.00 H new ATOM 166 N VAL A 13 -1.858 -4.102 -0.772 1.00 0.00 N ATOM 167 CA VAL A 13 -3.156 -3.441 -0.716 1.00 0.00 C ATOM 168 C VAL A 13 -3.438 -2.675 -2.003 1.00 0.00 C ATOM 169 O VAL A 13 -2.532 -2.411 -2.794 1.00 0.00 O ATOM 170 CB VAL A 13 -3.241 -2.470 0.476 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.014 -3.211 1.785 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.239 -1.338 0.313 1.00 0.00 C ATOM 0 H VAL A 13 -1.170 -3.630 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.904 -4.223 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.241 -2.038 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.078 -2.509 2.616 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.775 -3.983 1.903 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.027 -3.673 1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.313 -0.661 1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.231 -1.749 0.263 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.454 -0.791 -0.605 1.00 0.00 H new ATOM 182 N LYS A 14 -4.701 -2.316 -2.208 1.00 0.00 N ATOM 183 CA LYS A 14 -5.105 -1.577 -3.398 1.00 0.00 C ATOM 184 C LYS A 14 -5.973 -0.379 -3.026 1.00 0.00 C ATOM 185 O LYS A 14 -6.879 -0.488 -2.200 1.00 0.00 O ATOM 186 CB LYS A 14 -5.867 -2.494 -4.358 1.00 0.00 C ATOM 187 CG LYS A 14 -6.439 -1.770 -5.565 1.00 0.00 C ATOM 188 CD LYS A 14 -7.708 -2.437 -6.066 1.00 0.00 C ATOM 189 CE LYS A 14 -7.404 -3.504 -7.107 1.00 0.00 C ATOM 190 NZ LYS A 14 -8.636 -4.211 -7.553 1.00 0.00 N ATOM 0 H LYS A 14 -5.464 -2.526 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.205 -1.211 -3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.198 -3.283 -4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.680 -2.978 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.651 -0.734 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.698 -1.751 -6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.239 -2.887 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.370 -1.685 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.918 -3.044 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.701 -4.226 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.386 -4.930 -8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.087 -4.672 -6.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.297 -3.526 -7.972 1.00 0.00 H new ATOM 204 N THR A 15 -5.690 0.764 -3.643 1.00 0.00 N ATOM 205 CA THR A 15 -6.445 1.982 -3.378 1.00 0.00 C ATOM 206 C THR A 15 -7.856 1.889 -3.945 1.00 0.00 C ATOM 207 O THR A 15 -8.068 2.084 -5.142 1.00 0.00 O ATOM 208 CB THR A 15 -5.744 3.218 -3.974 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.580 3.054 -5.387 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.387 3.437 -3.323 1.00 0.00 C ATOM 0 H THR A 15 -4.943 0.871 -4.330 1.00 0.00 H new ATOM 0 HA THR A 15 -6.499 2.091 -2.295 1.00 0.00 H new ATOM 0 HB THR A 15 -6.367 4.091 -3.780 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.567 3.933 -5.819 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.911 4.315 -3.760 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.518 3.591 -2.252 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.758 2.563 -3.490 1.00 0.00 H new ATOM 218 N ILE A 16 -8.819 1.592 -3.078 1.00 0.00 N ATOM 219 CA ILE A 16 -10.211 1.476 -3.494 1.00 0.00 C ATOM 220 C ILE A 16 -10.821 2.847 -3.765 1.00 0.00 C ATOM 221 O ILE A 16 -11.942 2.952 -4.261 1.00 0.00 O ATOM 222 CB ILE A 16 -11.057 0.751 -2.430 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.961 1.479 -1.088 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.605 -0.695 -2.289 1.00 0.00 C ATOM 225 CD1 ILE A 16 -12.043 1.083 -0.107 1.00 0.00 C ATOM 0 H ILE A 16 -8.660 1.428 -2.084 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.218 0.891 -4.414 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.099 0.755 -2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.987 1.277 -0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.015 2.554 -1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.212 -1.194 -1.534 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.721 -1.207 -3.244 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.558 -0.721 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.913 1.638 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -13.021 1.311 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.976 0.014 0.097 1.00 0.00 H new ATOM 237 N TYR A 17 -10.073 3.895 -3.437 1.00 0.00 N ATOM 238 CA TYR A 17 -10.539 5.261 -3.645 1.00 0.00 C ATOM 239 C TYR A 17 -9.413 6.148 -4.166 1.00 0.00 C ATOM 240 O TYR A 17 -8.235 5.814 -4.038 1.00 0.00 O ATOM 241 CB TYR A 17 -11.095 5.836 -2.341 1.00 0.00 C ATOM 242 CG TYR A 17 -12.334 5.127 -1.846 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.471 5.036 -2.640 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.371 4.548 -0.582 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.606 4.389 -2.192 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.501 3.898 -0.126 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.616 3.821 -0.934 1.00 0.00 C ATOM 248 OH TYR A 17 -15.745 3.176 -0.484 1.00 0.00 O ATOM 0 H TYR A 17 -9.142 3.825 -3.026 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.333 5.237 -4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.324 5.782 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.325 6.891 -2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.467 5.479 -3.625 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.500 4.608 0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.481 4.328 -2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.511 3.453 0.858 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.587 2.832 0.420 1.00 0.00 H new ATOM 258 N ASP A 18 -9.785 7.281 -4.754 1.00 0.00 N ATOM 259 CA ASP A 18 -8.807 8.218 -5.293 1.00 0.00 C ATOM 260 C ASP A 18 -8.346 9.200 -4.221 1.00 0.00 C ATOM 261 O ASP A 18 -9.136 10.005 -3.723 1.00 0.00 O ATOM 262 CB ASP A 18 -9.401 8.979 -6.480 1.00 0.00 C ATOM 263 CG ASP A 18 -10.854 9.347 -6.263 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.115 10.413 -5.668 1.00 0.00 O ATOM 265 OD2 ASP A 18 -11.733 8.567 -6.690 1.00 0.00 O ATOM 0 H ASP A 18 -10.756 7.572 -4.869 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.942 7.648 -5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.822 9.886 -6.653 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.314 8.369 -7.379 1.00 0.00 H new ATOM 270 N CYS A 19 -7.068 9.129 -3.870 1.00 0.00 N ATOM 271 CA CYS A 19 -6.503 10.011 -2.855 1.00 0.00 C ATOM 272 C CYS A 19 -5.369 10.850 -3.435 1.00 0.00 C ATOM 273 O CYS A 19 -4.329 10.320 -3.827 1.00 0.00 O ATOM 274 CB CYS A 19 -5.994 9.194 -1.667 1.00 0.00 C ATOM 275 SG CYS A 19 -6.063 10.070 -0.086 1.00 0.00 S ATOM 0 H CYS A 19 -6.402 8.470 -4.273 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.290 10.684 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.582 8.280 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.964 8.895 -1.860 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.159 9.754 0.538 1.00 0.00 H new ATOM 281 N GLN A 20 -5.576 12.162 -3.486 1.00 0.00 N ATOM 282 CA GLN A 20 -4.572 13.074 -4.021 1.00 0.00 C ATOM 283 C GLN A 20 -3.763 13.711 -2.895 1.00 0.00 C ATOM 284 O GLN A 20 -4.046 14.832 -2.473 1.00 0.00 O ATOM 285 CB GLN A 20 -5.238 14.161 -4.866 1.00 0.00 C ATOM 286 CG GLN A 20 -5.846 13.640 -6.158 1.00 0.00 C ATOM 287 CD GLN A 20 -5.987 14.718 -7.214 1.00 0.00 C ATOM 288 OE1 GLN A 20 -6.871 15.572 -7.131 1.00 0.00 O ATOM 289 NE2 GLN A 20 -5.115 14.687 -8.213 1.00 0.00 N ATOM 0 H GLN A 20 -6.430 12.617 -3.163 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.894 12.500 -4.652 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.018 14.642 -4.275 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.500 14.927 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.225 12.834 -6.548 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.827 13.213 -5.947 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.399 13.961 -8.242 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.161 15.389 -8.952 1.00 0.00 H new ATOM 298 N ALA A 21 -2.755 12.990 -2.416 1.00 0.00 N ATOM 299 CA ALA A 21 -1.905 13.487 -1.341 1.00 0.00 C ATOM 300 C ALA A 21 -1.337 14.861 -1.680 1.00 0.00 C ATOM 301 O ALA A 21 -0.793 15.067 -2.766 1.00 0.00 O ATOM 302 CB ALA A 21 -0.779 12.502 -1.062 1.00 0.00 C ATOM 0 H ALA A 21 -2.507 12.060 -2.755 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.516 13.588 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.152 12.885 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.201 11.541 -0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.177 12.373 -1.961 1.00 0.00 H new ATOM 308 N ASP A 22 -1.466 15.797 -0.746 1.00 0.00 N ATOM 309 CA ASP A 22 -0.964 17.151 -0.947 1.00 0.00 C ATOM 310 C ASP A 22 0.421 17.316 -0.330 1.00 0.00 C ATOM 311 O ASP A 22 1.241 18.090 -0.820 1.00 0.00 O ATOM 312 CB ASP A 22 -1.931 18.171 -0.341 1.00 0.00 C ATOM 313 CG ASP A 22 -1.756 19.556 -0.930 1.00 0.00 C ATOM 314 OD1 ASP A 22 -0.599 19.948 -1.191 1.00 0.00 O ATOM 315 OD2 ASP A 22 -2.775 20.249 -1.132 1.00 0.00 O ATOM 0 H ASP A 22 -1.914 15.643 0.157 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.886 17.327 -2.020 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.956 17.837 -0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.778 18.216 0.737 1.00 0.00 H new ATOM 320 N ASN A 23 0.673 16.581 0.748 1.00 0.00 N ATOM 321 CA ASN A 23 1.958 16.646 1.434 1.00 0.00 C ATOM 322 C ASN A 23 2.958 15.676 0.810 1.00 0.00 C ATOM 323 O ASN A 23 2.573 14.729 0.124 1.00 0.00 O ATOM 324 CB ASN A 23 1.784 16.330 2.921 1.00 0.00 C ATOM 325 CG ASN A 23 0.621 17.082 3.539 1.00 0.00 C ATOM 326 OD1 ASN A 23 -0.217 16.497 4.224 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.565 18.387 3.299 1.00 0.00 N ATOM 0 H ASN A 23 0.004 15.934 1.165 1.00 0.00 H new ATOM 0 HA ASN A 23 2.346 17.659 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.628 15.259 3.046 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.701 16.583 3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.195 18.945 3.689 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.282 18.831 2.725 1.00 0.00 H new ATOM 334 N ASP A 24 4.241 15.918 1.054 1.00 0.00 N ATOM 335 CA ASP A 24 5.296 15.067 0.518 1.00 0.00 C ATOM 336 C ASP A 24 5.248 13.680 1.151 1.00 0.00 C ATOM 337 O ASP A 24 5.226 12.666 0.452 1.00 0.00 O ATOM 338 CB ASP A 24 6.665 15.702 0.757 1.00 0.00 C ATOM 339 CG ASP A 24 7.787 14.928 0.093 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.730 13.680 0.097 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.721 15.569 -0.431 1.00 0.00 O ATOM 0 H ASP A 24 4.576 16.698 1.620 1.00 0.00 H new ATOM 0 HA ASP A 24 5.135 14.964 -0.555 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.659 16.724 0.378 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.853 15.760 1.829 1.00 0.00 H new ATOM 346 N ASP A 25 5.232 13.641 2.479 1.00 0.00 N ATOM 347 CA ASP A 25 5.187 12.378 3.208 1.00 0.00 C ATOM 348 C ASP A 25 4.048 11.500 2.702 1.00 0.00 C ATOM 349 O ASP A 25 4.198 10.285 2.575 1.00 0.00 O ATOM 350 CB ASP A 25 5.021 12.636 4.707 1.00 0.00 C ATOM 351 CG ASP A 25 3.567 12.767 5.114 1.00 0.00 C ATOM 352 OD1 ASP A 25 2.902 13.714 4.644 1.00 0.00 O ATOM 353 OD2 ASP A 25 3.094 11.924 5.905 1.00 0.00 O ATOM 0 H ASP A 25 5.250 14.470 3.073 1.00 0.00 H new ATOM 0 HA ASP A 25 6.128 11.855 3.039 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.480 11.820 5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.554 13.547 4.977 1.00 0.00 H new ATOM 358 N GLU A 26 2.909 12.123 2.413 1.00 0.00 N ATOM 359 CA GLU A 26 1.744 11.396 1.923 1.00 0.00 C ATOM 360 C GLU A 26 1.972 10.902 0.497 1.00 0.00 C ATOM 361 O GLU A 26 2.590 11.588 -0.318 1.00 0.00 O ATOM 362 CB GLU A 26 0.501 12.285 1.973 1.00 0.00 C ATOM 363 CG GLU A 26 -0.050 12.482 3.375 1.00 0.00 C ATOM 364 CD GLU A 26 -0.360 11.170 4.069 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.733 10.204 3.371 1.00 0.00 O ATOM 366 OE2 GLU A 26 -0.231 11.109 5.310 1.00 0.00 O ATOM 0 H GLU A 26 2.769 13.129 2.510 1.00 0.00 H new ATOM 0 HA GLU A 26 1.589 10.532 2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.743 13.259 1.547 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.275 11.846 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.672 13.042 3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.957 13.085 3.324 1.00 0.00 H new ATOM 373 N LEU A 27 1.469 9.709 0.203 1.00 0.00 N ATOM 374 CA LEU A 27 1.617 9.121 -1.124 1.00 0.00 C ATOM 375 C LEU A 27 0.434 9.486 -2.016 1.00 0.00 C ATOM 376 O LEU A 27 -0.723 9.366 -1.612 1.00 0.00 O ATOM 377 CB LEU A 27 1.743 7.600 -1.020 1.00 0.00 C ATOM 378 CG LEU A 27 2.001 6.856 -2.331 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.378 7.203 -2.878 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.869 5.355 -2.127 1.00 0.00 C ATOM 0 H LEU A 27 0.955 9.129 0.866 1.00 0.00 H new ATOM 0 HA LEU A 27 2.525 9.523 -1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.554 7.369 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.827 7.209 -0.578 1.00 0.00 H new ATOM 0 HG LEU A 27 1.253 7.170 -3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.545 6.665 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.437 8.276 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.140 6.917 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.056 4.842 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.594 5.024 -1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.862 5.122 -1.781 1.00 0.00 H new ATOM 392 N THR A 28 0.733 9.930 -3.234 1.00 0.00 N ATOM 393 CA THR A 28 -0.306 10.310 -4.183 1.00 0.00 C ATOM 394 C THR A 28 -0.667 9.146 -5.098 1.00 0.00 C ATOM 395 O THR A 28 0.104 8.774 -5.983 1.00 0.00 O ATOM 396 CB THR A 28 0.134 11.508 -5.046 1.00 0.00 C ATOM 397 OG1 THR A 28 0.553 12.589 -4.206 1.00 0.00 O ATOM 398 CG2 THR A 28 -0.999 11.969 -5.949 1.00 0.00 C ATOM 0 H THR A 28 1.685 10.035 -3.585 1.00 0.00 H new ATOM 0 HA THR A 28 -1.181 10.594 -3.598 1.00 0.00 H new ATOM 0 HB THR A 28 0.969 11.191 -5.671 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.223 13.139 -3.969 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.665 12.816 -6.549 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.295 11.152 -6.607 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.851 12.270 -5.339 1.00 0.00 H new ATOM 406 N PHE A 29 -1.847 8.573 -4.880 1.00 0.00 N ATOM 407 CA PHE A 29 -2.312 7.450 -5.685 1.00 0.00 C ATOM 408 C PHE A 29 -3.701 7.725 -6.252 1.00 0.00 C ATOM 409 O PHE A 29 -4.245 8.818 -6.089 1.00 0.00 O ATOM 410 CB PHE A 29 -2.335 6.169 -4.847 1.00 0.00 C ATOM 411 CG PHE A 29 -3.157 6.286 -3.596 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.537 6.169 -3.644 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.550 6.514 -2.371 1.00 0.00 C ATOM 414 CE1 PHE A 29 -5.296 6.278 -2.494 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.303 6.624 -1.218 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.678 6.504 -1.279 1.00 0.00 C ATOM 0 H PHE A 29 -2.498 8.868 -4.152 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.619 7.320 -6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.727 5.354 -5.455 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.313 5.902 -4.577 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.025 5.991 -4.591 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.475 6.607 -2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.371 6.187 -2.545 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.817 6.804 -0.270 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.269 6.587 -0.379 1.00 0.00 H new ATOM 426 N ILE A 30 -4.269 6.727 -6.921 1.00 0.00 N ATOM 427 CA ILE A 30 -5.596 6.860 -7.511 1.00 0.00 C ATOM 428 C ILE A 30 -6.335 5.527 -7.511 1.00 0.00 C ATOM 429 O ILE A 30 -5.717 4.463 -7.555 1.00 0.00 O ATOM 430 CB ILE A 30 -5.517 7.390 -8.955 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.665 6.456 -9.819 1.00 0.00 C ATOM 432 CG2 ILE A 30 -4.948 8.800 -8.973 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.048 6.470 -11.283 1.00 0.00 C ATOM 0 H ILE A 30 -3.831 5.818 -7.068 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.144 7.575 -6.898 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.525 7.421 -9.369 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.617 6.741 -9.723 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.755 5.439 -9.438 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.899 9.159 -10.001 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.590 9.459 -8.388 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.947 8.794 -8.543 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.403 5.786 -11.834 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.086 6.156 -11.390 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.931 7.478 -11.680 1.00 0.00 H new ATOM 445 N GLU A 31 -7.662 5.592 -7.461 1.00 0.00 N ATOM 446 CA GLU A 31 -8.485 4.389 -7.456 1.00 0.00 C ATOM 447 C GLU A 31 -8.010 3.399 -8.515 1.00 0.00 C ATOM 448 O GLU A 31 -7.915 3.733 -9.695 1.00 0.00 O ATOM 449 CB GLU A 31 -9.953 4.748 -7.699 1.00 0.00 C ATOM 450 CG GLU A 31 -10.894 3.559 -7.602 1.00 0.00 C ATOM 451 CD GLU A 31 -12.154 3.743 -8.426 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.923 4.681 -8.131 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.369 2.949 -9.365 1.00 0.00 O ATOM 0 H GLU A 31 -8.189 6.464 -7.423 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.390 3.919 -6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.259 5.503 -6.974 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.050 5.198 -8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.374 2.661 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.167 3.400 -6.559 1.00 0.00 H new ATOM 460 N GLY A 32 -7.710 2.178 -8.082 1.00 0.00 N ATOM 461 CA GLY A 32 -7.246 1.157 -9.004 1.00 0.00 C ATOM 462 C GLY A 32 -5.735 1.035 -9.023 1.00 0.00 C ATOM 463 O GLY A 32 -5.143 0.736 -10.059 1.00 0.00 O ATOM 0 H GLY A 32 -7.780 1.878 -7.110 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.681 0.197 -8.727 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.601 1.390 -10.008 1.00 0.00 H new ATOM 467 N GLU A 33 -5.110 1.269 -7.873 1.00 0.00 N ATOM 468 CA GLU A 33 -3.659 1.186 -7.762 1.00 0.00 C ATOM 469 C GLU A 33 -3.252 0.222 -6.652 1.00 0.00 C ATOM 470 O GLU A 33 -4.001 0.002 -5.700 1.00 0.00 O ATOM 471 CB GLU A 33 -3.065 2.570 -7.494 1.00 0.00 C ATOM 472 CG GLU A 33 -3.183 3.522 -8.672 1.00 0.00 C ATOM 473 CD GLU A 33 -2.013 3.412 -9.631 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.371 2.342 -9.662 1.00 0.00 O ATOM 475 OE2 GLU A 33 -1.740 4.397 -10.349 1.00 0.00 O ATOM 0 H GLU A 33 -5.586 1.517 -7.006 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.270 0.809 -8.708 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.565 3.010 -6.631 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.013 2.460 -7.231 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.109 3.316 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.250 4.545 -8.302 1.00 0.00 H new ATOM 482 N VAL A 34 -2.059 -0.351 -6.781 1.00 0.00 N ATOM 483 CA VAL A 34 -1.551 -1.292 -5.789 1.00 0.00 C ATOM 484 C VAL A 34 -0.374 -0.699 -5.022 1.00 0.00 C ATOM 485 O VAL A 34 0.485 -0.035 -5.602 1.00 0.00 O ATOM 486 CB VAL A 34 -1.110 -2.614 -6.444 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.548 -3.565 -5.400 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.273 -3.253 -7.190 1.00 0.00 C ATOM 0 H VAL A 34 -1.426 -0.180 -7.563 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.368 -1.494 -5.096 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.322 -2.397 -7.165 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.242 -4.494 -5.881 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.314 -3.106 -4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.313 -3.778 -4.653 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.944 -4.186 -7.647 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.085 -3.457 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.625 -2.573 -7.966 1.00 0.00 H new ATOM 498 N ILE A 35 -0.342 -0.945 -3.718 1.00 0.00 N ATOM 499 CA ILE A 35 0.730 -0.437 -2.872 1.00 0.00 C ATOM 500 C ILE A 35 1.369 -1.559 -2.061 1.00 0.00 C ATOM 501 O ILE A 35 0.677 -2.431 -1.535 1.00 0.00 O ATOM 502 CB ILE A 35 0.220 0.650 -1.907 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.441 1.788 -2.689 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.362 1.180 -1.054 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.233 2.738 -1.820 1.00 0.00 C ATOM 0 H ILE A 35 -1.046 -1.493 -3.224 1.00 0.00 H new ATOM 0 HA ILE A 35 1.476 -0.001 -3.537 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.525 0.207 -1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.329 2.349 -3.218 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.102 1.363 -3.444 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.985 1.947 -0.378 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.792 0.364 -0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.129 1.610 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.673 3.518 -2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.026 2.190 -1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.572 3.192 -1.081 1.00 0.00 H new ATOM 517 N ILE A 36 2.694 -1.531 -1.964 1.00 0.00 N ATOM 518 CA ILE A 36 3.427 -2.544 -1.215 1.00 0.00 C ATOM 519 C ILE A 36 3.769 -2.051 0.187 1.00 0.00 C ATOM 520 O ILE A 36 4.696 -1.264 0.371 1.00 0.00 O ATOM 521 CB ILE A 36 4.727 -2.947 -1.936 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.412 -3.516 -3.321 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.501 -3.959 -1.105 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.692 -4.846 -3.278 1.00 0.00 C ATOM 0 H ILE A 36 3.282 -0.818 -2.395 1.00 0.00 H new ATOM 0 HA ILE A 36 2.776 -3.415 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 36 5.347 -2.059 -2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.801 -2.799 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.342 -3.633 -3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.417 -4.234 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.752 -3.521 -0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.889 -4.848 -0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.501 -5.189 -4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.310 -5.578 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.745 -4.730 -2.750 1.00 0.00 H new ATOM 536 N VAL A 37 3.014 -2.523 1.175 1.00 0.00 N ATOM 537 CA VAL A 37 3.239 -2.134 2.561 1.00 0.00 C ATOM 538 C VAL A 37 4.564 -2.681 3.078 1.00 0.00 C ATOM 539 O VAL A 37 4.725 -3.889 3.254 1.00 0.00 O ATOM 540 CB VAL A 37 2.101 -2.629 3.474 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.390 -2.278 4.926 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.769 -2.042 3.031 1.00 0.00 C ATOM 0 H VAL A 37 2.241 -3.175 1.040 1.00 0.00 H new ATOM 0 HA VAL A 37 3.266 -1.045 2.583 1.00 0.00 H new ATOM 0 HB VAL A 37 2.039 -3.714 3.392 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.575 -2.635 5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.322 -2.750 5.236 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.480 -1.196 5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.024 -2.402 3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.816 -0.954 3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.559 -2.348 2.006 1.00 0.00 H new ATOM 552 N THR A 38 5.514 -1.782 3.322 1.00 0.00 N ATOM 553 CA THR A 38 6.827 -2.175 3.818 1.00 0.00 C ATOM 554 C THR A 38 7.104 -1.559 5.185 1.00 0.00 C ATOM 555 O THR A 38 7.720 -2.187 6.046 1.00 0.00 O ATOM 556 CB THR A 38 7.944 -1.755 2.843 1.00 0.00 C ATOM 557 OG1 THR A 38 7.959 -0.331 2.698 1.00 0.00 O ATOM 558 CG2 THR A 38 7.748 -2.407 1.483 1.00 0.00 C ATOM 0 H THR A 38 5.398 -0.778 3.184 1.00 0.00 H new ATOM 0 HA THR A 38 6.820 -3.261 3.906 1.00 0.00 H new ATOM 0 HB THR A 38 8.898 -2.087 3.253 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.673 -0.073 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.548 -2.096 0.812 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.768 -3.491 1.593 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.787 -2.102 1.068 1.00 0.00 H new ATOM 566 N GLY A 39 6.645 -0.327 5.378 1.00 0.00 N ATOM 567 CA GLY A 39 6.853 0.353 6.644 1.00 0.00 C ATOM 568 C GLY A 39 5.553 0.800 7.282 1.00 0.00 C ATOM 569 O GLY A 39 5.380 1.978 7.593 1.00 0.00 O ATOM 0 H GLY A 39 6.133 0.213 4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.380 -0.312 7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.494 1.220 6.486 1.00 0.00 H new ATOM 573 N GLU A 40 4.637 -0.143 7.478 1.00 0.00 N ATOM 574 CA GLU A 40 3.345 0.162 8.082 1.00 0.00 C ATOM 575 C GLU A 40 3.515 1.047 9.314 1.00 0.00 C ATOM 576 O GLU A 40 4.103 0.632 10.311 1.00 0.00 O ATOM 577 CB GLU A 40 2.618 -1.130 8.464 1.00 0.00 C ATOM 578 CG GLU A 40 3.285 -1.889 9.599 1.00 0.00 C ATOM 579 CD GLU A 40 4.770 -2.087 9.375 1.00 0.00 C ATOM 580 OE1 GLU A 40 5.136 -2.775 8.399 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.568 -1.554 10.175 1.00 0.00 O ATOM 0 H GLU A 40 4.765 -1.123 7.228 1.00 0.00 H new ATOM 0 HA GLU A 40 2.748 0.703 7.348 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.594 -0.890 8.751 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.561 -1.777 7.589 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.131 -1.348 10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.806 -2.861 9.712 1.00 0.00 H new ATOM 588 N GLU A 41 2.996 2.268 9.234 1.00 0.00 N ATOM 589 CA GLU A 41 3.092 3.212 10.340 1.00 0.00 C ATOM 590 C GLU A 41 2.238 2.755 11.521 1.00 0.00 C ATOM 591 O GLU A 41 2.761 2.322 12.548 1.00 0.00 O ATOM 592 CB GLU A 41 2.654 4.607 9.890 1.00 0.00 C ATOM 593 CG GLU A 41 3.785 5.446 9.320 1.00 0.00 C ATOM 594 CD GLU A 41 3.583 6.931 9.552 1.00 0.00 C ATOM 595 OE1 GLU A 41 3.431 7.334 10.724 1.00 0.00 O ATOM 596 OE2 GLU A 41 3.578 7.690 8.561 1.00 0.00 O ATOM 0 H GLU A 41 2.505 2.626 8.415 1.00 0.00 H new ATOM 0 HA GLU A 41 4.133 3.252 10.660 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.872 4.508 9.137 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.215 5.132 10.738 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.727 5.136 9.773 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.869 5.257 8.250 1.00 0.00 H new ATOM 603 N ASP A 42 0.923 2.854 11.365 1.00 0.00 N ATOM 604 CA ASP A 42 -0.004 2.451 12.417 1.00 0.00 C ATOM 605 C ASP A 42 -1.058 1.492 11.873 1.00 0.00 C ATOM 606 O ASP A 42 -1.003 1.087 10.712 1.00 0.00 O ATOM 607 CB ASP A 42 -0.680 3.679 13.028 1.00 0.00 C ATOM 608 CG ASP A 42 -0.963 4.756 11.999 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.007 5.310 11.438 1.00 0.00 O ATOM 610 OD2 ASP A 42 -2.153 5.046 11.754 1.00 0.00 O ATOM 0 H ASP A 42 0.474 3.210 10.521 1.00 0.00 H new ATOM 0 HA ASP A 42 0.564 1.936 13.192 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.615 3.378 13.501 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.043 4.088 13.812 1.00 0.00 H new ATOM 615 N GLN A 43 -2.016 1.130 12.721 1.00 0.00 N ATOM 616 CA GLN A 43 -3.081 0.218 12.326 1.00 0.00 C ATOM 617 C GLN A 43 -4.073 0.908 11.397 1.00 0.00 C ATOM 618 O GLN A 43 -4.955 0.266 10.828 1.00 0.00 O ATOM 619 CB GLN A 43 -3.807 -0.318 13.561 1.00 0.00 C ATOM 620 CG GLN A 43 -3.065 -1.442 14.265 1.00 0.00 C ATOM 621 CD GLN A 43 -3.987 -2.338 15.067 1.00 0.00 C ATOM 622 OE1 GLN A 43 -5.115 -2.614 14.659 1.00 0.00 O ATOM 623 NE2 GLN A 43 -3.511 -2.798 16.219 1.00 0.00 N ATOM 0 H GLN A 43 -2.075 1.455 13.686 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.629 -0.616 11.789 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.962 0.500 14.264 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.794 -0.675 13.265 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -2.535 -2.042 13.525 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.312 -1.016 14.928 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.570 -2.544 16.520 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.087 -3.405 16.803 1.00 0.00 H new ATOM 632 N GLU A 44 -3.923 2.220 11.248 1.00 0.00 N ATOM 633 CA GLU A 44 -4.808 2.997 10.388 1.00 0.00 C ATOM 634 C GLU A 44 -4.068 3.490 9.149 1.00 0.00 C ATOM 635 O GLU A 44 -4.642 3.576 8.063 1.00 0.00 O ATOM 636 CB GLU A 44 -5.387 4.188 11.157 1.00 0.00 C ATOM 637 CG GLU A 44 -5.885 3.830 12.547 1.00 0.00 C ATOM 638 CD GLU A 44 -4.809 3.972 13.606 1.00 0.00 C ATOM 639 OE1 GLU A 44 -4.148 5.030 13.643 1.00 0.00 O ATOM 640 OE2 GLU A 44 -4.629 3.023 14.399 1.00 0.00 O ATOM 0 H GLU A 44 -3.197 2.767 11.711 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.624 2.348 10.069 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.623 4.961 11.242 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.210 4.614 10.584 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.729 4.471 12.803 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.254 2.804 12.544 1.00 0.00 H new ATOM 647 N TRP A 45 -2.791 3.813 9.319 1.00 0.00 N ATOM 648 CA TRP A 45 -1.972 4.298 8.214 1.00 0.00 C ATOM 649 C TRP A 45 -0.803 3.355 7.949 1.00 0.00 C ATOM 650 O TRP A 45 -0.133 2.905 8.878 1.00 0.00 O ATOM 651 CB TRP A 45 -1.449 5.704 8.518 1.00 0.00 C ATOM 652 CG TRP A 45 -2.532 6.738 8.583 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.410 6.943 9.609 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.853 7.707 7.578 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.257 7.981 9.303 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.935 8.467 8.063 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.330 8.008 6.318 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.502 9.506 7.331 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.894 9.039 5.591 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.971 9.778 6.100 1.00 0.00 C ATOM 0 H TRP A 45 -2.300 3.748 10.211 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.596 4.335 7.321 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.914 5.688 9.468 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.729 5.990 7.751 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.435 6.373 10.526 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.004 8.333 9.902 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.499 7.445 5.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.332 10.077 7.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.499 9.279 4.615 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.390 10.578 5.508 1.00 0.00 H new ATOM 671 N TRP A 46 -0.564 3.061 6.676 1.00 0.00 N ATOM 672 CA TRP A 46 0.525 2.170 6.289 1.00 0.00 C ATOM 673 C TRP A 46 1.477 2.864 5.321 1.00 0.00 C ATOM 674 O TRP A 46 1.151 3.910 4.759 1.00 0.00 O ATOM 675 CB TRP A 46 -0.032 0.897 5.651 1.00 0.00 C ATOM 676 CG TRP A 46 -0.583 -0.076 6.650 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.442 -0.024 8.007 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.358 -1.247 6.369 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.085 -1.092 8.587 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.654 -1.856 7.603 1.00 0.00 C ATOM 681 CE3 TRP A 46 -1.832 -1.837 5.194 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.403 -3.027 7.694 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.574 -2.999 5.287 1.00 0.00 C ATOM 684 CH2 TRP A 46 -2.854 -3.584 6.529 1.00 0.00 C ATOM 0 H TRP A 46 -1.109 3.426 5.895 1.00 0.00 H new ATOM 0 HA TRP A 46 1.081 1.904 7.188 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.818 1.167 4.945 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.758 0.411 5.078 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.095 0.743 8.545 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.131 -1.284 9.588 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.622 -1.393 4.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.620 -3.479 8.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -2.945 -3.465 4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.437 -4.492 6.567 1.00 0.00 H new ATOM 695 N ILE A 47 2.654 2.276 5.132 1.00 0.00 N ATOM 696 CA ILE A 47 3.651 2.838 4.230 1.00 0.00 C ATOM 697 C ILE A 47 4.024 1.845 3.135 1.00 0.00 C ATOM 698 O ILE A 47 4.332 0.686 3.411 1.00 0.00 O ATOM 699 CB ILE A 47 4.927 3.251 4.989 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.585 4.241 6.105 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.942 3.853 4.030 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.767 4.596 6.980 1.00 0.00 C ATOM 0 H ILE A 47 2.940 1.411 5.591 1.00 0.00 H new ATOM 0 HA ILE A 47 3.204 3.723 3.777 1.00 0.00 H new ATOM 0 HB ILE A 47 5.367 2.362 5.441 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.185 5.153 5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.797 3.817 6.727 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.838 4.140 4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.204 3.118 3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.513 4.733 3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.452 5.301 7.749 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.154 3.693 7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.548 5.050 6.370 1.00 0.00 H new ATOM 714 N GLY A 48 3.995 2.309 1.888 1.00 0.00 N ATOM 715 CA GLY A 48 4.333 1.449 0.770 1.00 0.00 C ATOM 716 C GLY A 48 4.527 2.223 -0.518 1.00 0.00 C ATOM 717 O GLY A 48 3.970 3.307 -0.690 1.00 0.00 O ATOM 0 H GLY A 48 3.744 3.264 1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.246 0.900 1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.543 0.711 0.631 1.00 0.00 H new ATOM 721 N HIS A 49 5.324 1.668 -1.427 1.00 0.00 N ATOM 722 CA HIS A 49 5.592 2.316 -2.706 1.00 0.00 C ATOM 723 C HIS A 49 4.786 1.662 -3.825 1.00 0.00 C ATOM 724 O HIS A 49 4.501 0.465 -3.780 1.00 0.00 O ATOM 725 CB HIS A 49 7.084 2.249 -3.033 1.00 0.00 C ATOM 726 CG HIS A 49 7.654 0.867 -2.953 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.269 -0.156 -3.794 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.587 0.340 -2.125 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.940 -1.252 -3.487 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.747 -0.977 -2.477 1.00 0.00 N ATOM 0 H HIS A 49 5.795 0.772 -1.301 1.00 0.00 H new ATOM 0 HA HIS A 49 5.291 3.361 -2.626 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.245 2.642 -4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.627 2.897 -2.346 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.575 -0.079 -4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 49 9.108 0.859 -1.335 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.845 -2.209 -3.978 1.00 0.00 H new ATOM 739 N ILE A 50 4.420 2.457 -4.826 1.00 0.00 N ATOM 740 CA ILE A 50 3.647 1.956 -5.955 1.00 0.00 C ATOM 741 C ILE A 50 4.405 0.862 -6.698 1.00 0.00 C ATOM 742 O ILE A 50 5.448 1.115 -7.300 1.00 0.00 O ATOM 743 CB ILE A 50 3.297 3.084 -6.943 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.403 4.125 -6.266 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.615 2.514 -8.178 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.180 3.531 -5.603 1.00 0.00 C ATOM 0 H ILE A 50 4.647 3.450 -4.877 1.00 0.00 H new ATOM 0 HA ILE A 50 2.725 1.543 -5.547 1.00 0.00 H new ATOM 0 HB ILE A 50 4.220 3.573 -7.255 1.00 0.00 H new ATOM 0 HG12 ILE A 50 2.987 4.662 -5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.085 4.857 -7.008 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.374 3.324 -8.867 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.283 1.807 -8.669 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.698 2.003 -7.884 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.593 4.326 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.574 3.018 -6.350 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.490 2.820 -4.837 1.00 0.00 H new ATOM 758 N GLU A 51 3.874 -0.357 -6.651 1.00 0.00 N ATOM 759 CA GLU A 51 4.501 -1.489 -7.323 1.00 0.00 C ATOM 760 C GLU A 51 5.178 -1.048 -8.617 1.00 0.00 C ATOM 761 O GLU A 51 4.665 -0.194 -9.338 1.00 0.00 O ATOM 762 CB GLU A 51 3.463 -2.573 -7.619 1.00 0.00 C ATOM 763 CG GLU A 51 4.073 -3.903 -8.031 1.00 0.00 C ATOM 764 CD GLU A 51 4.598 -3.889 -9.454 1.00 0.00 C ATOM 765 OE1 GLU A 51 3.988 -3.207 -10.304 1.00 0.00 O ATOM 766 OE2 GLU A 51 5.618 -4.558 -9.716 1.00 0.00 O ATOM 0 H GLU A 51 3.012 -0.585 -6.155 1.00 0.00 H new ATOM 0 HA GLU A 51 5.262 -1.897 -6.658 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.846 -2.725 -6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.802 -2.224 -8.413 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.887 -4.152 -7.350 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.324 -4.688 -7.932 1.00 0.00 H new ATOM 773 N GLY A 52 6.335 -1.638 -8.903 1.00 0.00 N ATOM 774 CA GLY A 52 7.064 -1.293 -10.110 1.00 0.00 C ATOM 775 C GLY A 52 7.819 0.014 -9.978 1.00 0.00 C ATOM 776 O GLY A 52 8.992 0.100 -10.340 1.00 0.00 O ATOM 0 H GLY A 52 6.780 -2.348 -8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.766 -2.092 -10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.366 -1.223 -10.945 1.00 0.00 H new ATOM 780 N GLN A 53 7.144 1.036 -9.459 1.00 0.00 N ATOM 781 CA GLN A 53 7.758 2.346 -9.283 1.00 0.00 C ATOM 782 C GLN A 53 8.111 2.590 -7.819 1.00 0.00 C ATOM 783 O GLN A 53 7.289 3.053 -7.027 1.00 0.00 O ATOM 784 CB GLN A 53 6.819 3.444 -9.784 1.00 0.00 C ATOM 785 CG GLN A 53 6.998 3.774 -11.257 1.00 0.00 C ATOM 786 CD GLN A 53 6.088 4.895 -11.720 1.00 0.00 C ATOM 787 OE1 GLN A 53 6.551 5.982 -12.069 1.00 0.00 O ATOM 788 NE2 GLN A 53 4.786 4.637 -11.724 1.00 0.00 N ATOM 0 H GLN A 53 6.172 0.981 -9.154 1.00 0.00 H new ATOM 0 HA GLN A 53 8.678 2.370 -9.868 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.788 3.135 -9.612 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.983 4.347 -9.196 1.00 0.00 H new ATOM 0 HG2 GLN A 53 8.035 4.055 -11.439 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.801 2.882 -11.852 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.446 3.722 -11.427 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.125 5.353 -12.024 1.00 0.00 H new ATOM 797 N PRO A 54 9.360 2.271 -7.450 1.00 0.00 N ATOM 798 CA PRO A 54 9.849 2.446 -6.080 1.00 0.00 C ATOM 799 C PRO A 54 10.009 3.917 -5.706 1.00 0.00 C ATOM 800 O PRO A 54 9.686 4.320 -4.589 1.00 0.00 O ATOM 801 CB PRO A 54 11.211 1.749 -6.098 1.00 0.00 C ATOM 802 CG PRO A 54 11.647 1.804 -7.520 1.00 0.00 C ATOM 803 CD PRO A 54 10.392 1.714 -8.342 1.00 0.00 C ATOM 0 HA PRO A 54 9.156 2.038 -5.344 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.923 2.255 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 54 11.133 0.720 -5.747 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.184 2.729 -7.728 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.325 0.983 -7.752 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.475 2.285 -9.267 1.00 0.00 H new ATOM 0 HD3 PRO A 54 10.168 0.685 -8.622 1.00 0.00 H new ATOM 811 N GLU A 55 10.507 4.712 -6.647 1.00 0.00 N ATOM 812 CA GLU A 55 10.709 6.137 -6.414 1.00 0.00 C ATOM 813 C GLU A 55 9.566 6.720 -5.587 1.00 0.00 C ATOM 814 O GLU A 55 9.783 7.564 -4.718 1.00 0.00 O ATOM 815 CB GLU A 55 10.823 6.883 -7.745 1.00 0.00 C ATOM 816 CG GLU A 55 9.568 6.804 -8.596 1.00 0.00 C ATOM 817 CD GLU A 55 9.855 6.968 -10.076 1.00 0.00 C ATOM 818 OE1 GLU A 55 10.351 6.002 -10.693 1.00 0.00 O ATOM 819 OE2 GLU A 55 9.584 8.060 -10.617 1.00 0.00 O ATOM 0 H GLU A 55 10.778 4.394 -7.577 1.00 0.00 H new ATOM 0 HA GLU A 55 11.638 6.260 -5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.052 7.930 -7.547 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.661 6.475 -8.310 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.080 5.844 -8.429 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.868 7.577 -8.278 1.00 0.00 H new ATOM 826 N ARG A 56 8.350 6.265 -5.867 1.00 0.00 N ATOM 827 CA ARG A 56 7.172 6.742 -5.152 1.00 0.00 C ATOM 828 C ARG A 56 6.964 5.955 -3.862 1.00 0.00 C ATOM 829 O ARG A 56 6.527 4.803 -3.888 1.00 0.00 O ATOM 830 CB ARG A 56 5.931 6.629 -6.038 1.00 0.00 C ATOM 831 CG ARG A 56 5.979 7.517 -7.270 1.00 0.00 C ATOM 832 CD ARG A 56 4.668 7.475 -8.040 1.00 0.00 C ATOM 833 NE ARG A 56 3.724 8.485 -7.568 1.00 0.00 N ATOM 834 CZ ARG A 56 3.752 9.755 -7.959 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.671 10.166 -8.822 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.859 10.615 -7.485 1.00 0.00 N ATOM 0 H ARG A 56 8.154 5.566 -6.584 1.00 0.00 H new ATOM 0 HA ARG A 56 7.332 7.789 -4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.813 5.592 -6.352 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.050 6.886 -5.449 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.194 8.543 -6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.794 7.196 -7.919 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.865 7.631 -9.101 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.221 6.486 -7.941 1.00 0.00 H new ATOM 0 HE ARG A 56 3.005 8.200 -6.903 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.358 9.507 -9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.690 11.141 -9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.151 10.301 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.880 11.590 -7.785 1.00 0.00 H new ATOM 850 N LYS A 57 7.278 6.582 -2.733 1.00 0.00 N ATOM 851 CA LYS A 57 7.124 5.942 -1.433 1.00 0.00 C ATOM 852 C LYS A 57 6.618 6.937 -0.393 1.00 0.00 C ATOM 853 O LYS A 57 7.301 7.905 -0.062 1.00 0.00 O ATOM 854 CB LYS A 57 8.457 5.344 -0.976 1.00 0.00 C ATOM 855 CG LYS A 57 9.545 6.380 -0.754 1.00 0.00 C ATOM 856 CD LYS A 57 10.914 5.733 -0.627 1.00 0.00 C ATOM 857 CE LYS A 57 12.027 6.712 -0.971 1.00 0.00 C ATOM 858 NZ LYS A 57 13.374 6.122 -0.742 1.00 0.00 N ATOM 0 H LYS A 57 7.641 7.534 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 57 6.389 5.143 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.299 4.791 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.798 4.626 -1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.551 7.086 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.326 6.951 0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.052 5.367 0.390 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.972 4.868 -1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 57 11.935 7.014 -2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.918 7.613 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.105 6.820 -0.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.471 5.857 0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 13.488 5.277 -1.337 1.00 0.00 H new ATOM 872 N GLY A 58 5.417 6.691 0.120 1.00 0.00 N ATOM 873 CA GLY A 58 4.841 7.572 1.118 1.00 0.00 C ATOM 874 C GLY A 58 3.751 6.898 1.928 1.00 0.00 C ATOM 875 O GLY A 58 3.303 5.803 1.589 1.00 0.00 O ATOM 0 H GLY A 58 4.832 5.896 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.627 7.918 1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.431 8.454 0.626 1.00 0.00 H new ATOM 879 N VAL A 59 3.323 7.554 3.001 1.00 0.00 N ATOM 880 CA VAL A 59 2.279 7.012 3.862 1.00 0.00 C ATOM 881 C VAL A 59 0.901 7.187 3.233 1.00 0.00 C ATOM 882 O VAL A 59 0.602 8.228 2.647 1.00 0.00 O ATOM 883 CB VAL A 59 2.287 7.685 5.248 1.00 0.00 C ATOM 884 CG1 VAL A 59 1.908 9.154 5.130 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.349 6.958 6.199 1.00 0.00 C ATOM 0 H VAL A 59 3.683 8.462 3.295 1.00 0.00 H new ATOM 0 HA VAL A 59 2.489 5.949 3.981 1.00 0.00 H new ATOM 0 HB VAL A 59 3.296 7.626 5.656 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.919 9.613 6.119 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.624 9.664 4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.909 9.239 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.367 7.447 7.173 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.335 6.983 5.800 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.671 5.922 6.307 1.00 0.00 H new ATOM 895 N PHE A 60 0.064 6.162 3.359 1.00 0.00 N ATOM 896 CA PHE A 60 -1.283 6.202 2.801 1.00 0.00 C ATOM 897 C PHE A 60 -2.300 5.657 3.799 1.00 0.00 C ATOM 898 O PHE A 60 -2.018 4.747 4.580 1.00 0.00 O ATOM 899 CB PHE A 60 -1.344 5.396 1.502 1.00 0.00 C ATOM 900 CG PHE A 60 -0.960 3.953 1.673 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.372 3.584 1.766 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.932 2.968 1.741 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.727 2.257 1.923 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.581 1.640 1.896 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.250 1.284 1.989 1.00 0.00 C ATOM 0 H PHE A 60 0.295 5.294 3.842 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.531 7.242 2.587 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.355 5.449 1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.682 5.855 0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.141 4.341 1.715 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -2.975 3.241 1.672 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.769 1.982 1.994 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.348 0.881 1.944 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.026 0.247 2.113 1.00 0.00 H new ATOM 915 N PRO A 61 -3.514 6.227 3.776 1.00 0.00 N ATOM 916 CA PRO A 61 -4.599 5.816 4.673 1.00 0.00 C ATOM 917 C PRO A 61 -5.136 4.429 4.334 1.00 0.00 C ATOM 918 O PRO A 61 -5.567 4.176 3.209 1.00 0.00 O ATOM 919 CB PRO A 61 -5.676 6.878 4.436 1.00 0.00 C ATOM 920 CG PRO A 61 -5.412 7.386 3.062 1.00 0.00 C ATOM 921 CD PRO A 61 -3.921 7.316 2.873 1.00 0.00 C ATOM 0 HA PRO A 61 -4.268 5.748 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.676 6.452 4.515 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.611 7.678 5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.929 6.781 2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.772 8.408 2.948 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.657 7.100 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.438 8.257 3.135 1.00 0.00 H new ATOM 929 N VAL A 62 -5.108 3.532 5.315 1.00 0.00 N ATOM 930 CA VAL A 62 -5.593 2.171 5.122 1.00 0.00 C ATOM 931 C VAL A 62 -7.103 2.150 4.913 1.00 0.00 C ATOM 932 O VAL A 62 -7.672 1.129 4.530 1.00 0.00 O ATOM 933 CB VAL A 62 -5.239 1.274 6.323 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.780 -0.133 6.116 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.734 1.248 6.543 1.00 0.00 C ATOM 0 H VAL A 62 -4.754 3.724 6.252 1.00 0.00 H new ATOM 0 HA VAL A 62 -5.101 1.783 4.230 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.706 1.690 7.215 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.520 -0.753 6.974 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.864 -0.094 6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.343 -0.562 5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.502 0.610 7.395 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.243 0.857 5.652 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.377 2.259 6.739 1.00 0.00 H new ATOM 945 N SER A 63 -7.745 3.286 5.167 1.00 0.00 N ATOM 946 CA SER A 63 -9.190 3.398 5.009 1.00 0.00 C ATOM 947 C SER A 63 -9.562 3.633 3.549 1.00 0.00 C ATOM 948 O SER A 63 -10.710 3.440 3.149 1.00 0.00 O ATOM 949 CB SER A 63 -9.732 4.538 5.875 1.00 0.00 C ATOM 950 OG SER A 63 -11.141 4.456 6.002 1.00 0.00 O ATOM 0 H SER A 63 -7.287 4.141 5.483 1.00 0.00 H new ATOM 0 HA SER A 63 -9.639 2.459 5.333 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.272 4.499 6.862 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.459 5.496 5.433 1.00 0.00 H new ATOM 0 HG SER A 63 -11.463 5.194 6.561 1.00 0.00 H new ATOM 956 N PHE A 64 -8.581 4.051 2.756 1.00 0.00 N ATOM 957 CA PHE A 64 -8.803 4.314 1.339 1.00 0.00 C ATOM 958 C PHE A 64 -8.337 3.137 0.488 1.00 0.00 C ATOM 959 O PHE A 64 -8.534 3.118 -0.728 1.00 0.00 O ATOM 960 CB PHE A 64 -8.069 5.588 0.913 1.00 0.00 C ATOM 961 CG PHE A 64 -8.666 6.843 1.482 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.853 6.980 2.848 1.00 0.00 C ATOM 963 CD2 PHE A 64 -9.042 7.886 0.650 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.403 8.134 3.373 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.592 9.042 1.170 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.772 9.166 2.535 1.00 0.00 C ATOM 0 H PHE A 64 -7.625 4.215 3.071 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.873 4.451 1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -7.027 5.518 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -8.074 5.654 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.566 6.176 3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.903 7.794 -0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.544 8.228 4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.881 9.847 0.511 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.201 10.069 2.945 1.00 0.00 H new ATOM 976 N VAL A 65 -7.718 2.155 1.135 1.00 0.00 N ATOM 977 CA VAL A 65 -7.225 0.972 0.438 1.00 0.00 C ATOM 978 C VAL A 65 -7.830 -0.300 1.020 1.00 0.00 C ATOM 979 O VAL A 65 -8.316 -0.309 2.151 1.00 0.00 O ATOM 980 CB VAL A 65 -5.689 0.878 0.513 1.00 0.00 C ATOM 981 CG1 VAL A 65 -5.051 2.184 0.064 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.245 0.514 1.921 1.00 0.00 C ATOM 0 H VAL A 65 -7.546 2.155 2.140 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.526 1.069 -0.605 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.358 0.089 -0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.966 2.098 0.124 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.342 2.396 -0.965 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.387 2.994 0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.157 0.452 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.587 1.278 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.672 -0.449 2.200 1.00 0.00 H new ATOM 992 N HIS A 66 -7.796 -1.376 0.239 1.00 0.00 N ATOM 993 CA HIS A 66 -8.341 -2.657 0.676 1.00 0.00 C ATOM 994 C HIS A 66 -7.348 -3.785 0.417 1.00 0.00 C ATOM 995 O HIS A 66 -6.945 -4.021 -0.722 1.00 0.00 O ATOM 996 CB HIS A 66 -9.659 -2.945 -0.041 1.00 0.00 C ATOM 997 CG HIS A 66 -9.488 -3.679 -1.336 1.00 0.00 C ATOM 998 ND1 HIS A 66 -10.091 -4.890 -1.600 1.00 0.00 N ATOM 999 CD2 HIS A 66 -8.778 -3.363 -2.444 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -9.758 -5.290 -2.814 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -8.962 -4.381 -3.348 1.00 0.00 N ATOM 0 H HIS A 66 -7.397 -1.386 -0.700 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.526 -2.600 1.749 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.301 -3.531 0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.173 -2.003 -0.232 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -10.699 -5.398 -0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.179 -2.476 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.081 -6.204 -3.289 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.957 -4.479 1.481 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.013 -5.583 1.368 1.00 0.00 C ATOM 1012 C ILE A 67 -6.491 -6.614 0.351 1.00 0.00 C ATOM 1013 O ILE A 67 -7.615 -7.109 0.433 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.796 -6.280 2.724 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.244 -5.288 3.750 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.856 -7.466 2.568 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.651 -5.600 5.172 1.00 0.00 C ATOM 0 H ILE A 67 -7.280 -4.296 2.431 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.068 -5.156 1.033 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.757 -6.649 3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.156 -5.279 3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.586 -4.285 3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.714 -7.947 3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.286 -8.181 1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.894 -7.120 2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -5.224 -4.856 5.844 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.738 -5.580 5.252 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -5.285 -6.589 5.446 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.629 -6.933 -0.608 1.00 0.00 N ATOM 1030 CA LEU A 68 -5.961 -7.907 -1.642 1.00 0.00 C ATOM 1031 C LEU A 68 -5.781 -9.332 -1.127 1.00 0.00 C ATOM 1032 O LEU A 68 -4.707 -9.919 -1.258 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.090 -7.686 -2.879 1.00 0.00 C ATOM 1034 CG LEU A 68 -4.919 -6.234 -3.328 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.569 -6.039 -4.001 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.047 -5.830 -4.266 1.00 0.00 C ATOM 0 H LEU A 68 -4.695 -6.532 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.007 -7.768 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.102 -8.103 -2.683 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.517 -8.253 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.959 -5.594 -2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.465 -5.000 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.773 -6.288 -3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.500 -6.689 -4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.909 -4.794 -4.576 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.039 -6.475 -5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.002 -5.931 -3.751 1.00 0.00 H new