USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 CYS SG : rot 135:sc= 0.691 USER MOD Set 1.2: A 62 SER OG : rot -84:sc= 0.68 USER MOD Set 1.3: A 66 CYS SG : rot -100:sc= 0.185 USER MOD Set 1.4: A 71 ASN : amide:sc= 0.781 K(o=3.3,f=-1.5!) USER MOD Set 1.5: A 74 CYS SG : rot 81:sc= 1.16 USER MOD Set 1.6: A 85 CYS SG : rot -166:sc= 0.77 USER MOD Set 1.7: A 86 ASN : amide:sc= 0.239 K(o=3.3,f=2.1!) USER MOD Set 1.8: A 88 CYS SG : rot -133:sc= -1.49 USER MOD Set 1.9: A 92 ASN : amide:sc= 0.273 K(o=3.3,f=-1.1!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 170:sc= -0.422 USER MOD Single : A 75 GLN : amide:sc=-0.00107 X(o=-0.0011,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.0324 X(o=-0.032,f=0) USER MOD Single : A 93 GLN : amide:sc= -0.296 K(o=-0.3,f=-1.6!) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.836 -4.285 -2.767 1.00 0.00 N ATOM 96 CA VAL A 59 0.981 -4.075 -1.605 1.00 0.00 C ATOM 97 C VAL A 59 -0.470 -4.416 -1.922 1.00 0.00 C ATOM 98 O VAL A 59 -1.225 -3.575 -2.411 1.00 0.00 O ATOM 99 CB VAL A 59 1.058 -2.619 -1.108 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.105 -2.402 0.058 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.484 -2.265 -0.715 1.00 0.00 C ATOM 0 HA VAL A 59 1.344 -4.739 -0.820 1.00 0.00 H new ATOM 0 HB VAL A 59 0.755 -1.959 -1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.173 -1.368 0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.915 -2.613 -0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.374 -3.070 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.520 -1.233 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.817 -2.929 0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.139 -2.379 -1.579 1.00 0.00 H new ATOM 111 N LEU A 60 -0.856 -5.656 -1.640 1.00 0.00 N ATOM 112 CA LEU A 60 -2.218 -6.110 -1.895 1.00 0.00 C ATOM 113 C LEU A 60 -3.135 -5.764 -0.725 1.00 0.00 C ATOM 114 O LEU A 60 -2.875 -6.148 0.416 1.00 0.00 O ATOM 115 CB LEU A 60 -2.236 -7.620 -2.142 1.00 0.00 C ATOM 116 CG LEU A 60 -1.348 -8.124 -3.280 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.302 -9.644 -3.287 1.00 0.00 C ATOM 118 CD2 LEU A 60 -1.845 -7.597 -4.618 1.00 0.00 C ATOM 0 H LEU A 60 -0.244 -6.365 -1.235 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.585 -5.598 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.934 -8.122 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.263 -7.922 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.337 -7.751 -3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.665 -9.985 -4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.898 -10.000 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.309 -10.038 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.201 -7.966 -5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.866 -7.940 -4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.825 -6.507 -4.610 1.00 0.00 H new ATOM 130 N CYS A 61 -4.209 -5.038 -1.017 1.00 0.00 N ATOM 131 CA CYS A 61 -5.166 -4.641 0.009 1.00 0.00 C ATOM 132 C CYS A 61 -5.311 -5.730 1.067 1.00 0.00 C ATOM 133 O CYS A 61 -5.160 -6.917 0.777 1.00 0.00 O ATOM 134 CB CYS A 61 -6.527 -4.343 -0.623 1.00 0.00 C ATOM 135 SG CYS A 61 -7.615 -3.309 0.410 1.00 0.00 S ATOM 0 H CYS A 61 -4.438 -4.713 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.791 -3.738 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.370 -3.844 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.032 -5.286 -0.834 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.151 -2.377 -0.321 1.00 0.00 H new ATOM 140 N SER A 62 -5.606 -5.318 2.296 1.00 0.00 N ATOM 141 CA SER A 62 -5.769 -6.257 3.400 1.00 0.00 C ATOM 142 C SER A 62 -6.999 -7.134 3.189 1.00 0.00 C ATOM 143 O SER A 62 -6.906 -8.362 3.178 1.00 0.00 O ATOM 144 CB SER A 62 -5.886 -5.504 4.726 1.00 0.00 C ATOM 145 OG SER A 62 -7.041 -4.682 4.745 1.00 0.00 O ATOM 0 H SER A 62 -5.737 -4.339 2.552 1.00 0.00 H new ATOM 0 HA SER A 62 -4.888 -6.898 3.432 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.929 -6.216 5.550 1.00 0.00 H new ATOM 0 HB3 SER A 62 -4.997 -4.892 4.880 1.00 0.00 H new ATOM 0 HG SER A 62 -6.843 -3.829 4.305 1.00 0.00 H new ATOM 151 N ARG A 63 -8.152 -6.495 3.023 1.00 0.00 N ATOM 152 CA ARG A 63 -9.402 -7.215 2.814 1.00 0.00 C ATOM 153 C ARG A 63 -9.209 -8.367 1.832 1.00 0.00 C ATOM 154 O ARG A 63 -8.829 -8.157 0.679 1.00 0.00 O ATOM 155 CB ARG A 63 -10.483 -6.265 2.296 1.00 0.00 C ATOM 156 CG ARG A 63 -11.896 -6.803 2.457 1.00 0.00 C ATOM 157 CD ARG A 63 -12.929 -5.827 1.916 1.00 0.00 C ATOM 158 NE ARG A 63 -14.290 -6.218 2.273 1.00 0.00 N ATOM 159 CZ ARG A 63 -15.376 -5.660 1.749 1.00 0.00 C ATOM 160 NH1 ARG A 63 -15.260 -4.692 0.849 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.581 -6.069 2.124 1.00 0.00 N ATOM 0 H ARG A 63 -8.246 -5.479 3.029 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.719 -7.626 3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.403 -5.315 2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.299 -6.060 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.985 -7.756 1.935 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.095 -6.997 3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.724 -4.830 2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.841 -5.770 0.831 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.414 -6.960 2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.335 -4.375 0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -16.095 -4.265 0.448 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.675 -6.813 2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.414 -5.640 1.721 1.00 0.00 H new ATOM 175 N THR A 64 -9.472 -9.585 2.296 1.00 0.00 N ATOM 176 CA THR A 64 -9.326 -10.769 1.459 1.00 0.00 C ATOM 177 C THR A 64 -10.202 -10.676 0.215 1.00 0.00 C ATOM 178 O THR A 64 -9.766 -11.000 -0.890 1.00 0.00 O ATOM 179 CB THR A 64 -9.687 -12.051 2.233 1.00 0.00 C ATOM 180 OG1 THR A 64 -10.989 -11.921 2.816 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.664 -12.332 3.323 1.00 0.00 C ATOM 0 H THR A 64 -9.787 -9.777 3.247 1.00 0.00 H new ATOM 0 HA THR A 64 -8.279 -10.816 1.159 1.00 0.00 H new ATOM 0 HB THR A 64 -9.685 -12.885 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.212 -12.741 3.305 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.940 -13.242 3.856 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.679 -12.460 2.874 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.638 -11.496 4.022 1.00 0.00 H new ATOM 189 N THR A 65 -11.440 -10.229 0.401 1.00 0.00 N ATOM 190 CA THR A 65 -12.378 -10.094 -0.706 1.00 0.00 C ATOM 191 C THR A 65 -11.914 -9.027 -1.691 1.00 0.00 C ATOM 192 O THR A 65 -12.152 -9.133 -2.895 1.00 0.00 O ATOM 193 CB THR A 65 -13.790 -9.736 -0.206 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.743 -8.540 0.581 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.375 -10.871 0.621 1.00 0.00 C ATOM 0 H THR A 65 -11.816 -9.954 1.308 1.00 0.00 H new ATOM 0 HA THR A 65 -12.414 -11.060 -1.210 1.00 0.00 H new ATOM 0 HB THR A 65 -14.429 -9.574 -1.074 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.655 -8.230 0.759 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.372 -10.595 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.437 -11.772 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.735 -11.060 1.483 1.00 0.00 H new ATOM 203 N CYS A 66 -11.251 -7.998 -1.174 1.00 0.00 N ATOM 204 CA CYS A 66 -10.753 -6.911 -2.008 1.00 0.00 C ATOM 205 C CYS A 66 -9.460 -7.312 -2.710 1.00 0.00 C ATOM 206 O CYS A 66 -9.436 -7.508 -3.926 1.00 0.00 O ATOM 207 CB CYS A 66 -10.519 -5.657 -1.162 1.00 0.00 C ATOM 208 SG CYS A 66 -10.389 -4.120 -2.131 1.00 0.00 S ATOM 0 H CYS A 66 -11.046 -7.894 -0.180 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.505 -6.695 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.336 -5.556 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.605 -5.788 -0.583 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.137 -3.802 -2.274 1.00 0.00 H new ATOM 213 N ARG A 67 -8.386 -7.433 -1.937 1.00 0.00 N ATOM 214 CA ARG A 67 -7.088 -7.810 -2.485 1.00 0.00 C ATOM 215 C ARG A 67 -6.787 -7.026 -3.758 1.00 0.00 C ATOM 216 O ARG A 67 -6.169 -7.545 -4.687 1.00 0.00 O ATOM 217 CB ARG A 67 -7.051 -9.311 -2.777 1.00 0.00 C ATOM 218 CG ARG A 67 -7.213 -10.177 -1.538 1.00 0.00 C ATOM 219 CD ARG A 67 -5.909 -10.294 -0.765 1.00 0.00 C ATOM 220 NE ARG A 67 -4.859 -10.931 -1.557 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.736 -11.413 -1.036 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.518 -11.332 0.269 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.829 -11.978 -1.822 1.00 0.00 N ATOM 0 H ARG A 67 -8.389 -7.276 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.325 -7.572 -1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.842 -9.554 -3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.105 -9.555 -3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.982 -9.751 -0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.555 -11.170 -1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.580 -9.302 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.077 -10.870 0.145 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.996 -11.010 -2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.214 -10.899 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.655 -11.703 0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.994 -12.042 -2.827 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.967 -12.348 -1.422 1.00 0.00 H new ATOM 237 N ALA A 68 -7.228 -5.773 -3.794 1.00 0.00 N ATOM 238 CA ALA A 68 -7.005 -4.916 -4.952 1.00 0.00 C ATOM 239 C ALA A 68 -5.596 -4.334 -4.940 1.00 0.00 C ATOM 240 O ALA A 68 -5.286 -3.451 -4.141 1.00 0.00 O ATOM 241 CB ALA A 68 -8.039 -3.801 -4.991 1.00 0.00 C ATOM 0 H ALA A 68 -7.742 -5.328 -3.034 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.111 -5.525 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.860 -3.169 -5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -9.038 -4.233 -5.056 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.961 -3.201 -4.084 1.00 0.00 H new ATOM 247 N ALA A 69 -4.746 -4.835 -5.831 1.00 0.00 N ATOM 248 CA ALA A 69 -3.370 -4.362 -5.923 1.00 0.00 C ATOM 249 C ALA A 69 -3.301 -2.844 -5.799 1.00 0.00 C ATOM 250 O ALA A 69 -4.272 -2.143 -6.084 1.00 0.00 O ATOM 251 CB ALA A 69 -2.743 -4.815 -7.234 1.00 0.00 C ATOM 0 H ALA A 69 -4.986 -5.568 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.808 -4.794 -5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.716 -4.455 -7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.749 -5.904 -7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.315 -4.411 -8.069 1.00 0.00 H new ATOM 257 N LEU A 70 -2.148 -2.342 -5.370 1.00 0.00 N ATOM 258 CA LEU A 70 -1.952 -0.906 -5.207 1.00 0.00 C ATOM 259 C LEU A 70 -2.039 -0.189 -6.550 1.00 0.00 C ATOM 260 O LEU A 70 -1.226 -0.422 -7.443 1.00 0.00 O ATOM 261 CB LEU A 70 -0.598 -0.627 -4.553 1.00 0.00 C ATOM 262 CG LEU A 70 -0.236 0.846 -4.360 1.00 0.00 C ATOM 263 CD1 LEU A 70 -0.958 1.419 -3.150 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.269 1.011 -4.213 1.00 0.00 C ATOM 0 H LEU A 70 -1.335 -2.908 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.745 -0.527 -4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.580 -1.115 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.178 -1.095 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.557 1.398 -5.244 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.688 2.468 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.035 1.336 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.669 0.864 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.508 2.066 -4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.614 0.446 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.765 0.640 -5.110 1.00 0.00 H new ATOM 276 N ASN A 71 -3.029 0.688 -6.684 1.00 0.00 N ATOM 277 CA ASN A 71 -3.221 1.441 -7.918 1.00 0.00 C ATOM 278 C ASN A 71 -3.174 2.943 -7.651 1.00 0.00 C ATOM 279 O ASN A 71 -3.413 3.408 -6.537 1.00 0.00 O ATOM 280 CB ASN A 71 -4.557 1.068 -8.565 1.00 0.00 C ATOM 281 CG ASN A 71 -5.665 0.895 -7.545 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.892 1.766 -6.705 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.362 -0.233 -7.614 1.00 0.00 N ATOM 0 H ASN A 71 -3.710 0.894 -5.953 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.411 1.185 -8.601 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.841 1.842 -9.278 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.439 0.143 -9.129 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.120 -0.405 -6.954 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.139 -0.927 -8.327 1.00 0.00 H new ATOM 290 N PRO A 72 -2.859 3.720 -8.698 1.00 0.00 N ATOM 291 CA PRO A 72 -2.774 5.180 -8.603 1.00 0.00 C ATOM 292 C PRO A 72 -4.140 5.829 -8.408 1.00 0.00 C ATOM 293 O PRO A 72 -4.252 7.052 -8.322 1.00 0.00 O ATOM 294 CB PRO A 72 -2.175 5.590 -9.951 1.00 0.00 C ATOM 295 CG PRO A 72 -2.551 4.489 -10.882 1.00 0.00 C ATOM 296 CD PRO A 72 -2.561 3.233 -10.056 1.00 0.00 C ATOM 0 HA PRO A 72 -2.183 5.498 -7.744 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.574 6.547 -10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.093 5.701 -9.886 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.529 4.671 -11.327 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.837 4.411 -11.702 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.316 2.529 -10.405 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.601 2.718 -10.097 1.00 0.00 H new ATOM 304 N LEU A 73 -5.178 5.002 -8.338 1.00 0.00 N ATOM 305 CA LEU A 73 -6.538 5.495 -8.153 1.00 0.00 C ATOM 306 C LEU A 73 -6.850 5.688 -6.672 1.00 0.00 C ATOM 307 O LEU A 73 -7.494 6.664 -6.285 1.00 0.00 O ATOM 308 CB LEU A 73 -7.543 4.524 -8.775 1.00 0.00 C ATOM 309 CG LEU A 73 -7.485 4.382 -10.296 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.223 3.130 -10.744 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.067 5.616 -10.970 1.00 0.00 C ATOM 0 H LEU A 73 -5.103 3.987 -8.407 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.619 6.461 -8.652 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.389 3.540 -8.332 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.547 4.845 -8.498 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.440 4.289 -10.593 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.171 3.046 -11.829 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.761 2.253 -10.289 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.266 3.192 -10.435 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.017 5.497 -12.052 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.106 5.741 -10.666 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.495 6.496 -10.675 1.00 0.00 H new ATOM 323 N CYS A 74 -6.388 4.753 -5.849 1.00 0.00 N ATOM 324 CA CYS A 74 -6.617 4.820 -4.410 1.00 0.00 C ATOM 325 C CYS A 74 -6.014 6.092 -3.823 1.00 0.00 C ATOM 326 O CYS A 74 -5.018 6.609 -4.329 1.00 0.00 O ATOM 327 CB CYS A 74 -6.020 3.593 -3.720 1.00 0.00 C ATOM 328 SG CYS A 74 -6.908 2.054 -4.053 1.00 0.00 S ATOM 0 H CYS A 74 -5.853 3.940 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.693 4.836 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.984 3.478 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.005 3.766 -2.644 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.539 1.581 -5.206 1.00 0.00 H new ATOM 334 N GLN A 75 -6.625 6.592 -2.754 1.00 0.00 N ATOM 335 CA GLN A 75 -6.150 7.806 -2.100 1.00 0.00 C ATOM 336 C GLN A 75 -4.990 7.498 -1.158 1.00 0.00 C ATOM 337 O GLN A 75 -5.196 7.090 -0.015 1.00 0.00 O ATOM 338 CB GLN A 75 -7.288 8.472 -1.325 1.00 0.00 C ATOM 339 CG GLN A 75 -8.303 9.170 -2.216 1.00 0.00 C ATOM 340 CD GLN A 75 -9.101 10.225 -1.476 1.00 0.00 C ATOM 341 OE1 GLN A 75 -10.288 10.045 -1.203 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.451 11.335 -1.146 1.00 0.00 N ATOM 0 H GLN A 75 -7.450 6.175 -2.322 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.797 8.490 -2.872 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.800 7.718 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.867 9.198 -0.630 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.785 9.634 -3.056 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.986 8.429 -2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.467 11.442 -1.392 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.936 12.080 -0.646 1.00 0.00 H new ATOM 351 N VAL A 76 -3.769 7.695 -1.647 1.00 0.00 N ATOM 352 CA VAL A 76 -2.576 7.439 -0.849 1.00 0.00 C ATOM 353 C VAL A 76 -2.252 8.626 0.051 1.00 0.00 C ATOM 354 O VAL A 76 -2.492 9.778 -0.313 1.00 0.00 O ATOM 355 CB VAL A 76 -1.358 7.137 -1.742 1.00 0.00 C ATOM 356 CG1 VAL A 76 -0.151 6.768 -0.892 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.684 6.027 -2.729 1.00 0.00 C ATOM 0 H VAL A 76 -3.581 8.031 -2.592 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.789 6.567 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.113 8.035 -2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.700 6.558 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.094 7.597 -0.229 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.381 5.884 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.812 5.827 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.956 5.123 -2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.518 6.334 -3.360 1.00 0.00 H new ATOM 367 N ASP A 77 -1.703 8.338 1.226 1.00 0.00 N ATOM 368 CA ASP A 77 -1.343 9.383 2.178 1.00 0.00 C ATOM 369 C ASP A 77 0.107 9.232 2.628 1.00 0.00 C ATOM 370 O ASP A 77 0.391 9.147 3.823 1.00 0.00 O ATOM 371 CB ASP A 77 -2.274 9.339 3.391 1.00 0.00 C ATOM 372 CG ASP A 77 -2.427 10.695 4.052 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.991 11.700 3.452 1.00 0.00 O ATOM 374 OD2 ASP A 77 -2.984 10.751 5.168 1.00 0.00 O ATOM 0 H ASP A 77 -1.498 7.390 1.542 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.451 10.347 1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.254 8.977 3.080 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -1.886 8.625 4.118 1.00 0.00 H new ATOM 379 N TYR A 78 1.019 9.198 1.663 1.00 0.00 N ATOM 380 CA TYR A 78 2.440 9.053 1.960 1.00 0.00 C ATOM 381 C TYR A 78 2.816 9.833 3.216 1.00 0.00 C ATOM 382 O TYR A 78 3.731 9.451 3.946 1.00 0.00 O ATOM 383 CB TYR A 78 3.281 9.535 0.776 1.00 0.00 C ATOM 384 CG TYR A 78 2.794 9.022 -0.560 1.00 0.00 C ATOM 385 CD1 TYR A 78 1.799 9.691 -1.263 1.00 0.00 C ATOM 386 CD2 TYR A 78 3.328 7.868 -1.121 1.00 0.00 C ATOM 387 CE1 TYR A 78 1.351 9.227 -2.484 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.887 7.397 -2.342 1.00 0.00 C ATOM 389 CZ TYR A 78 1.898 8.079 -3.020 1.00 0.00 C ATOM 390 OH TYR A 78 1.455 7.612 -4.236 1.00 0.00 O ATOM 0 H TYR A 78 0.801 9.269 0.669 1.00 0.00 H new ATOM 0 HA TYR A 78 2.643 7.997 2.136 1.00 0.00 H new ATOM 0 HB2 TYR A 78 3.280 10.625 0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.314 9.220 0.922 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.369 10.590 -0.847 1.00 0.00 H new ATOM 0 HD2 TYR A 78 4.101 7.330 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 78 0.577 9.760 -3.016 1.00 0.00 H new ATOM 0 HE2 TYR A 78 3.314 6.499 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 78 1.944 6.795 -4.471 1.00 0.00 H new ATOM 400 N ARG A 79 2.103 10.928 3.461 1.00 0.00 N ATOM 401 CA ARG A 79 2.361 11.762 4.628 1.00 0.00 C ATOM 402 C ARG A 79 2.070 11.000 5.917 1.00 0.00 C ATOM 403 O ARG A 79 2.929 10.890 6.792 1.00 0.00 O ATOM 404 CB ARG A 79 1.511 13.033 4.571 1.00 0.00 C ATOM 405 CG ARG A 79 1.237 13.644 5.935 1.00 0.00 C ATOM 406 CD ARG A 79 1.027 15.147 5.841 1.00 0.00 C ATOM 407 NE ARG A 79 -0.337 15.485 5.444 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.887 16.678 5.646 1.00 0.00 C ATOM 409 NH1 ARG A 79 -0.192 17.640 6.236 1.00 0.00 N ATOM 410 NH2 ARG A 79 -2.134 16.910 5.256 1.00 0.00 N ATOM 0 H ARG A 79 1.342 11.258 2.867 1.00 0.00 H new ATOM 0 HA ARG A 79 3.416 12.037 4.620 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.016 13.770 3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.561 12.803 4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.353 13.179 6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.072 13.433 6.603 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.248 15.605 6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 79 1.729 15.567 5.120 1.00 0.00 H new ATOM 0 HE ARG A 79 -0.898 14.766 4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 79 0.767 17.466 6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -0.616 18.555 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -2.672 16.172 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -2.555 17.826 5.412 1.00 0.00 H new ATOM 424 N ALA A 80 0.854 10.476 6.027 1.00 0.00 N ATOM 425 CA ALA A 80 0.450 9.723 7.208 1.00 0.00 C ATOM 426 C ALA A 80 0.702 8.231 7.020 1.00 0.00 C ATOM 427 O ALA A 80 -0.010 7.395 7.578 1.00 0.00 O ATOM 428 CB ALA A 80 -1.017 9.978 7.520 1.00 0.00 C ATOM 0 H ALA A 80 0.131 10.559 5.312 1.00 0.00 H new ATOM 0 HA ALA A 80 1.053 10.063 8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.305 9.409 8.404 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.170 11.041 7.706 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.629 9.667 6.673 1.00 0.00 H new ATOM 434 N LYS A 81 1.718 7.902 6.230 1.00 0.00 N ATOM 435 CA LYS A 81 2.065 6.510 5.968 1.00 0.00 C ATOM 436 C LYS A 81 0.815 5.638 5.914 1.00 0.00 C ATOM 437 O LYS A 81 0.786 4.541 6.474 1.00 0.00 O ATOM 438 CB LYS A 81 3.018 5.988 7.046 1.00 0.00 C ATOM 439 CG LYS A 81 4.440 6.501 6.901 1.00 0.00 C ATOM 440 CD LYS A 81 5.243 6.285 8.172 1.00 0.00 C ATOM 441 CE LYS A 81 6.613 6.940 8.084 1.00 0.00 C ATOM 442 NZ LYS A 81 7.306 6.956 9.403 1.00 0.00 N ATOM 0 H LYS A 81 2.316 8.581 5.759 1.00 0.00 H new ATOM 0 HA LYS A 81 2.562 6.462 4.999 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.636 6.274 8.026 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.029 4.899 7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.928 5.992 6.070 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.421 7.563 6.657 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.697 6.694 9.022 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.360 5.216 8.352 1.00 0.00 H new ATOM 0 HE2 LYS A 81 7.226 6.405 7.358 1.00 0.00 H new ATOM 0 HE3 LYS A 81 6.505 7.961 7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 8.236 7.410 9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 6.734 7.488 10.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 7.433 5.980 9.741 1.00 0.00 H new ATOM 456 N LEU A 82 -0.216 6.132 5.238 1.00 0.00 N ATOM 457 CA LEU A 82 -1.470 5.397 5.110 1.00 0.00 C ATOM 458 C LEU A 82 -2.106 5.639 3.745 1.00 0.00 C ATOM 459 O LEU A 82 -1.801 6.624 3.073 1.00 0.00 O ATOM 460 CB LEU A 82 -2.441 5.810 6.218 1.00 0.00 C ATOM 461 CG LEU A 82 -2.250 5.119 7.569 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.156 5.743 8.619 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.519 3.627 7.448 1.00 0.00 C ATOM 0 H LEU A 82 -0.209 7.038 4.770 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.251 4.333 5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.354 6.886 6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.457 5.617 5.874 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.215 5.256 7.883 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.007 5.239 9.574 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.915 6.801 8.725 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.196 5.637 8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.378 3.152 8.419 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.543 3.468 7.111 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -1.828 3.190 6.727 1.00 0.00 H new ATOM 475 N TRP A 83 -2.992 4.735 3.342 1.00 0.00 N ATOM 476 CA TRP A 83 -3.673 4.851 2.058 1.00 0.00 C ATOM 477 C TRP A 83 -5.062 4.227 2.120 1.00 0.00 C ATOM 478 O TRP A 83 -5.239 3.137 2.664 1.00 0.00 O ATOM 479 CB TRP A 83 -2.848 4.181 0.958 1.00 0.00 C ATOM 480 CG TRP A 83 -2.692 2.703 1.149 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.951 2.075 2.109 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.289 1.669 0.359 1.00 0.00 C ATOM 483 NE1 TRP A 83 -2.051 0.712 1.963 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.867 0.437 0.898 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.140 1.663 -0.749 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.268 -0.785 0.364 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.537 0.450 -1.278 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.102 -0.760 -0.721 1.00 0.00 C ATOM 0 H TRP A 83 -3.255 3.914 3.886 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.782 5.911 1.827 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.322 4.367 -0.006 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.861 4.642 0.923 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.372 2.576 2.871 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.592 0.018 2.552 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.482 2.590 -1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.933 -1.719 0.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.194 0.434 -2.135 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.431 -1.692 -1.157 1.00 0.00 H new ATOM 499 N ALA A 84 -6.045 4.924 1.559 1.00 0.00 N ATOM 500 CA ALA A 84 -7.419 4.436 1.549 1.00 0.00 C ATOM 501 C ALA A 84 -7.758 3.779 0.216 1.00 0.00 C ATOM 502 O ALA A 84 -7.375 4.271 -0.846 1.00 0.00 O ATOM 503 CB ALA A 84 -8.385 5.574 1.840 1.00 0.00 C ATOM 0 H ALA A 84 -5.915 5.828 1.106 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.517 3.683 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.407 5.195 1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -8.165 5.997 2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.277 6.347 1.079 1.00 0.00 H new ATOM 509 N CYS A 85 -8.479 2.664 0.277 1.00 0.00 N ATOM 510 CA CYS A 85 -8.870 1.938 -0.925 1.00 0.00 C ATOM 511 C CYS A 85 -9.985 2.671 -1.665 1.00 0.00 C ATOM 512 O CYS A 85 -10.796 3.367 -1.055 1.00 0.00 O ATOM 513 CB CYS A 85 -9.325 0.523 -0.566 1.00 0.00 C ATOM 514 SG CYS A 85 -9.054 -0.703 -1.886 1.00 0.00 S ATOM 0 H CYS A 85 -8.804 2.244 1.147 1.00 0.00 H new ATOM 0 HA CYS A 85 -8.002 1.877 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.796 0.199 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.386 0.546 -0.319 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.716 -1.788 -1.613 1.00 0.00 H new ATOM 519 N ASN A 86 -10.019 2.509 -2.984 1.00 0.00 N ATOM 520 CA ASN A 86 -11.034 3.155 -3.807 1.00 0.00 C ATOM 521 C ASN A 86 -12.245 2.246 -3.992 1.00 0.00 C ATOM 522 O ASN A 86 -13.288 2.675 -4.485 1.00 0.00 O ATOM 523 CB ASN A 86 -10.451 3.530 -5.172 1.00 0.00 C ATOM 524 CG ASN A 86 -10.547 2.395 -6.173 1.00 0.00 C ATOM 525 OD1 ASN A 86 -11.609 2.146 -6.745 1.00 0.00 O ATOM 526 ND2 ASN A 86 -9.436 1.701 -6.388 1.00 0.00 N ATOM 0 H ASN A 86 -9.355 1.936 -3.505 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.357 4.061 -3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.978 4.401 -5.562 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.406 3.817 -5.051 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -9.439 0.925 -7.050 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -8.579 1.944 -5.891 1.00 0.00 H new ATOM 533 N PHE A 87 -12.099 0.987 -3.591 1.00 0.00 N ATOM 534 CA PHE A 87 -13.180 0.016 -3.712 1.00 0.00 C ATOM 535 C PHE A 87 -13.785 -0.298 -2.347 1.00 0.00 C ATOM 536 O PHE A 87 -14.890 0.143 -2.028 1.00 0.00 O ATOM 537 CB PHE A 87 -12.668 -1.270 -4.364 1.00 0.00 C ATOM 538 CG PHE A 87 -12.472 -1.153 -5.848 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.555 -1.216 -6.710 1.00 0.00 C ATOM 540 CD2 PHE A 87 -11.205 -0.980 -6.381 1.00 0.00 C ATOM 541 CE1 PHE A 87 -13.376 -1.110 -8.077 1.00 0.00 C ATOM 542 CE2 PHE A 87 -11.021 -0.873 -7.747 1.00 0.00 C ATOM 543 CZ PHE A 87 -12.108 -0.937 -8.596 1.00 0.00 C ATOM 0 H PHE A 87 -11.243 0.616 -3.180 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.956 0.450 -4.342 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.722 -1.550 -3.902 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.373 -2.076 -4.161 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.549 -1.349 -6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.351 -0.928 -5.722 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -14.228 -1.163 -8.739 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -10.028 -0.739 -8.150 1.00 0.00 H new ATOM 0 HZ PHE A 87 -11.967 -0.852 -9.663 1.00 0.00 H new ATOM 553 N CYS A 88 -13.053 -1.062 -1.544 1.00 0.00 N ATOM 554 CA CYS A 88 -13.515 -1.437 -0.213 1.00 0.00 C ATOM 555 C CYS A 88 -13.509 -0.233 0.724 1.00 0.00 C ATOM 556 O CYS A 88 -14.159 -0.244 1.770 1.00 0.00 O ATOM 557 CB CYS A 88 -12.634 -2.548 0.362 1.00 0.00 C ATOM 558 SG CYS A 88 -11.001 -1.981 0.935 1.00 0.00 S ATOM 0 H CYS A 88 -12.136 -1.434 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.538 -1.802 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.157 -3.017 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.494 -3.316 -0.399 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.082 -2.786 0.490 1.00 0.00 H new ATOM 563 N TYR A 89 -12.773 0.804 0.341 1.00 0.00 N ATOM 564 CA TYR A 89 -12.681 2.015 1.147 1.00 0.00 C ATOM 565 C TYR A 89 -12.180 1.698 2.553 1.00 0.00 C ATOM 566 O TYR A 89 -12.698 2.218 3.540 1.00 0.00 O ATOM 567 CB TYR A 89 -14.043 2.707 1.224 1.00 0.00 C ATOM 568 CG TYR A 89 -14.287 3.691 0.102 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.458 4.792 -0.075 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.346 3.519 -0.781 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.677 5.694 -1.098 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.571 4.415 -1.808 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.734 5.501 -1.963 1.00 0.00 C ATOM 574 OH TYR A 89 -14.957 6.396 -2.984 1.00 0.00 O ATOM 0 H TYR A 89 -12.231 0.830 -0.523 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.967 2.685 0.668 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.827 1.950 1.209 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.122 3.229 2.178 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.628 4.945 0.599 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -16.004 2.671 -0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -13.024 6.546 -1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.398 4.266 -2.486 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.740 6.114 -3.501 1.00 0.00 H new ATOM 584 N GLN A 90 -11.167 0.840 2.633 1.00 0.00 N ATOM 585 CA GLN A 90 -10.595 0.452 3.917 1.00 0.00 C ATOM 586 C GLN A 90 -9.188 1.018 4.079 1.00 0.00 C ATOM 587 O GLN A 90 -8.409 1.053 3.127 1.00 0.00 O ATOM 588 CB GLN A 90 -10.563 -1.072 4.046 1.00 0.00 C ATOM 589 CG GLN A 90 -10.021 -1.558 5.380 1.00 0.00 C ATOM 590 CD GLN A 90 -11.100 -1.684 6.437 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.571 -2.783 6.732 1.00 0.00 O ATOM 592 NE2 GLN A 90 -11.497 -0.556 7.015 1.00 0.00 N ATOM 0 H GLN A 90 -10.726 0.401 1.825 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.225 0.863 4.706 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.572 -1.461 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.951 -1.484 3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.539 -2.526 5.241 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -9.254 -0.867 5.730 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -11.079 0.333 6.739 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -12.220 -0.579 7.734 1.00 0.00 H new ATOM 601 N ARG A 91 -8.870 1.460 5.291 1.00 0.00 N ATOM 602 CA ARG A 91 -7.557 2.026 5.578 1.00 0.00 C ATOM 603 C ARG A 91 -6.530 0.923 5.817 1.00 0.00 C ATOM 604 O ARG A 91 -6.690 0.097 6.715 1.00 0.00 O ATOM 605 CB ARG A 91 -7.629 2.945 6.799 1.00 0.00 C ATOM 606 CG ARG A 91 -7.965 4.387 6.457 1.00 0.00 C ATOM 607 CD ARG A 91 -6.803 5.081 5.766 1.00 0.00 C ATOM 608 NE ARG A 91 -6.976 6.531 5.727 1.00 0.00 N ATOM 609 CZ ARG A 91 -6.330 7.325 4.880 1.00 0.00 C ATOM 610 NH1 ARG A 91 -5.474 6.813 4.007 1.00 0.00 N ATOM 611 NH2 ARG A 91 -6.541 8.635 4.905 1.00 0.00 N ATOM 0 H ARG A 91 -9.503 1.437 6.090 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.243 2.609 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.380 2.560 7.489 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.672 2.918 7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -8.842 4.414 5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.223 4.927 7.368 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -5.876 4.840 6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -6.706 4.700 4.749 1.00 0.00 H new ATOM 0 HE ARG A 91 -7.628 6.957 6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -5.310 5.807 3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -4.980 7.425 3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -7.199 9.033 5.575 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -6.045 9.244 4.254 1.00 0.00 H new ATOM 625 N ASN A 92 -5.476 0.917 5.008 1.00 0.00 N ATOM 626 CA ASN A 92 -4.424 -0.085 5.131 1.00 0.00 C ATOM 627 C ASN A 92 -3.108 0.558 5.558 1.00 0.00 C ATOM 628 O ASN A 92 -2.871 1.738 5.301 1.00 0.00 O ATOM 629 CB ASN A 92 -4.236 -0.823 3.804 1.00 0.00 C ATOM 630 CG ASN A 92 -5.544 -1.350 3.245 1.00 0.00 C ATOM 631 OD1 ASN A 92 -5.873 -2.525 3.409 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.296 -0.480 2.581 1.00 0.00 N ATOM 0 H ASN A 92 -5.328 1.595 4.260 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.725 -0.799 5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.779 -0.150 3.079 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.545 -1.653 3.948 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.187 -0.776 2.182 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.983 0.484 2.470 1.00 0.00 H new ATOM 639 N GLN A 93 -2.257 -0.226 6.212 1.00 0.00 N ATOM 640 CA GLN A 93 -0.965 0.267 6.675 1.00 0.00 C ATOM 641 C GLN A 93 0.145 -0.118 5.703 1.00 0.00 C ATOM 642 O GLN A 93 0.232 -1.267 5.268 1.00 0.00 O ATOM 643 CB GLN A 93 -0.655 -0.285 8.067 1.00 0.00 C ATOM 644 CG GLN A 93 -1.652 0.148 9.130 1.00 0.00 C ATOM 645 CD GLN A 93 -2.854 -0.773 9.212 1.00 0.00 C ATOM 646 OE1 GLN A 93 -2.752 -1.970 8.943 1.00 0.00 O ATOM 647 NE2 GLN A 93 -4.001 -0.217 9.584 1.00 0.00 N ATOM 0 H GLN A 93 -2.439 -1.205 6.433 1.00 0.00 H new ATOM 0 HA GLN A 93 -1.016 1.355 6.726 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.636 -1.374 8.021 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.343 0.039 8.363 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -1.154 0.177 10.099 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -1.990 1.162 8.915 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -4.039 0.780 9.797 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -4.844 -0.787 9.656 1.00 0.00 H new ATOM 656 N PHE A 94 0.991 0.849 5.365 1.00 0.00 N ATOM 657 CA PHE A 94 2.095 0.612 4.443 1.00 0.00 C ATOM 658 C PHE A 94 2.966 -0.545 4.924 1.00 0.00 C ATOM 659 O PHE A 94 3.038 -0.847 6.115 1.00 0.00 O ATOM 660 CB PHE A 94 2.944 1.876 4.293 1.00 0.00 C ATOM 661 CG PHE A 94 2.431 2.821 3.244 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.355 3.653 3.509 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.026 2.878 1.994 1.00 0.00 C ATOM 664 CE1 PHE A 94 0.882 4.523 2.545 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.557 3.746 1.027 1.00 0.00 C ATOM 666 CZ PHE A 94 1.484 4.571 1.303 1.00 0.00 C ATOM 0 H PHE A 94 0.933 1.805 5.716 1.00 0.00 H new ATOM 0 HA PHE A 94 1.674 0.349 3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 94 2.982 2.395 5.251 1.00 0.00 H new ATOM 0 HB3 PHE A 94 3.966 1.590 4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 94 0.881 3.621 4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 94 3.866 2.236 1.773 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.042 5.165 2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.029 3.780 0.056 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.117 5.252 0.549 1.00 0.00 H new ATOM 676 N PRO A 95 3.644 -1.209 3.976 1.00 0.00 N ATOM 677 CA PRO A 95 4.523 -2.343 4.278 1.00 0.00 C ATOM 678 C PRO A 95 5.785 -1.916 5.020 1.00 0.00 C ATOM 679 O PRO A 95 6.154 -0.742 5.043 1.00 0.00 O ATOM 680 CB PRO A 95 4.877 -2.895 2.895 1.00 0.00 C ATOM 681 CG PRO A 95 4.724 -1.735 1.973 1.00 0.00 C ATOM 682 CD PRO A 95 3.606 -0.903 2.536 1.00 0.00 C ATOM 0 HA PRO A 95 4.041 -3.070 4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.894 -3.286 2.873 1.00 0.00 H new ATOM 0 HB3 PRO A 95 4.215 -3.714 2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.647 -1.159 1.914 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.491 -2.068 0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.761 0.159 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.646 -1.169 2.094 1.00 0.00 H new ATOM 690 N PRO A 96 6.464 -2.891 5.642 1.00 0.00 N ATOM 691 CA PRO A 96 7.696 -2.641 6.396 1.00 0.00 C ATOM 692 C PRO A 96 8.865 -2.270 5.489 1.00 0.00 C ATOM 693 O PRO A 96 9.620 -1.343 5.782 1.00 0.00 O ATOM 694 CB PRO A 96 7.963 -3.977 7.093 1.00 0.00 C ATOM 695 CG PRO A 96 7.293 -4.993 6.235 1.00 0.00 C ATOM 696 CD PRO A 96 6.082 -4.313 5.657 1.00 0.00 C ATOM 0 HA PRO A 96 7.591 -1.801 7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 96 9.032 -4.173 7.177 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.557 -3.984 8.105 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.961 -5.339 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 96 7.008 -5.869 6.818 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.855 -4.679 4.656 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.195 -4.484 6.267 1.00 0.00 H new ATOM 704 N SER A 97 9.009 -3.001 4.388 1.00 0.00 N ATOM 705 CA SER A 97 10.089 -2.751 3.441 1.00 0.00 C ATOM 706 C SER A 97 9.572 -2.010 2.211 1.00 0.00 C ATOM 707 O SER A 97 9.132 -2.627 1.240 1.00 0.00 O ATOM 708 CB SER A 97 10.741 -4.069 3.019 1.00 0.00 C ATOM 709 OG SER A 97 12.053 -3.854 2.527 1.00 0.00 O ATOM 0 H SER A 97 8.391 -3.771 4.130 1.00 0.00 H new ATOM 0 HA SER A 97 10.834 -2.127 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.775 -4.750 3.869 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.135 -4.549 2.250 1.00 0.00 H new ATOM 0 HG SER A 97 12.449 -4.711 2.266 1.00 0.00 H new