USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 GLN : amide:sc= -7.33! C(o=-13!,f=-13!) USER MOD Set 1.2: A 53 GLN : amide:sc= -6.11! K(o=-13!,f=-7.9) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00784 USER MOD Single : A 10 HIS : no HD1:sc= -0.521 K(o=-0.52,f=-1.6) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.979 X(o=-0.98,f=-0.97!) USER MOD Single : A 57 TYR OH : rot -69:sc= 0.0334 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.849 -5.671 8.742 1.00 0.00 N ATOM 88 CA LEU A 6 2.748 -6.214 7.882 1.00 0.00 C ATOM 89 C LEU A 6 2.069 -5.057 7.137 1.00 0.00 C ATOM 90 O LEU A 6 1.449 -4.211 7.745 1.00 0.00 O ATOM 91 CB LEU A 6 1.708 -6.884 8.799 1.00 0.00 C ATOM 92 CG LEU A 6 1.930 -8.403 8.898 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.417 -8.719 9.140 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.097 -8.949 10.061 1.00 0.00 C ATOM 0 HA LEU A 6 3.150 -6.929 7.164 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.763 -6.443 9.794 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.706 -6.687 8.418 1.00 0.00 H new ATOM 0 HG LEU A 6 1.625 -8.870 7.962 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.553 -9.798 9.207 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.011 -8.329 8.314 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.741 -8.254 10.071 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.246 -10.026 10.141 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.409 -8.469 10.989 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.042 -8.741 9.882 1.00 0.00 H new ATOM 106 N CYS A 7 2.150 -5.031 5.829 1.00 0.00 N ATOM 107 CA CYS A 7 1.487 -3.939 5.050 1.00 0.00 C ATOM 108 C CYS A 7 0.623 -4.535 3.937 1.00 0.00 C ATOM 109 O CYS A 7 1.083 -5.293 3.107 1.00 0.00 O ATOM 110 CB CYS A 7 2.564 -3.039 4.449 1.00 0.00 C ATOM 111 SG CYS A 7 3.612 -2.408 5.783 1.00 0.00 S ATOM 0 H CYS A 7 2.648 -5.721 5.266 1.00 0.00 H new ATOM 0 HA CYS A 7 0.845 -3.356 5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.164 -3.597 3.730 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.105 -2.212 3.907 1.00 0.00 H new ATOM 116 N GLY A 8 -0.632 -4.175 3.920 1.00 0.00 N ATOM 117 CA GLY A 8 -1.560 -4.686 2.872 1.00 0.00 C ATOM 118 C GLY A 8 -1.693 -6.207 2.955 1.00 0.00 C ATOM 119 O GLY A 8 -1.841 -6.773 4.020 1.00 0.00 O ATOM 0 H GLY A 8 -1.058 -3.541 4.596 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.540 -4.224 2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.193 -4.402 1.886 1.00 0.00 H new ATOM 123 N SER A 9 -1.662 -6.865 1.825 1.00 0.00 N ATOM 124 CA SER A 9 -1.806 -8.351 1.801 1.00 0.00 C ATOM 125 C SER A 9 -0.998 -8.988 2.933 1.00 0.00 C ATOM 126 O SER A 9 -1.402 -9.976 3.511 1.00 0.00 O ATOM 127 CB SER A 9 -1.304 -8.886 0.460 1.00 0.00 C ATOM 128 OG SER A 9 -1.949 -8.188 -0.596 1.00 0.00 O ATOM 0 H SER A 9 -1.542 -6.432 0.909 1.00 0.00 H new ATOM 0 HA SER A 9 -2.858 -8.604 1.935 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.224 -8.761 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.507 -9.954 0.383 1.00 0.00 H new ATOM 0 HG SER A 9 -1.628 -8.528 -1.457 1.00 0.00 H new ATOM 134 N HIS A 10 0.137 -8.439 3.260 1.00 0.00 N ATOM 135 CA HIS A 10 0.947 -9.034 4.355 1.00 0.00 C ATOM 136 C HIS A 10 0.117 -9.031 5.637 1.00 0.00 C ATOM 137 O HIS A 10 0.186 -9.942 6.438 1.00 0.00 O ATOM 138 CB HIS A 10 2.221 -8.211 4.556 1.00 0.00 C ATOM 139 CG HIS A 10 3.247 -9.027 5.294 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.977 -10.306 5.761 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.547 -8.763 5.649 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.091 -10.760 6.365 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.072 -9.859 6.323 1.00 0.00 N ATOM 0 H HIS A 10 0.536 -7.610 2.820 1.00 0.00 H new ATOM 0 HA HIS A 10 1.225 -10.057 4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.618 -7.898 3.590 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.994 -7.304 5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.078 -7.847 5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.179 -11.733 6.826 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.013 -9.954 6.706 1.00 0.00 H new ATOM 151 N LEU A 11 -0.673 -8.012 5.833 1.00 0.00 N ATOM 152 CA LEU A 11 -1.513 -7.948 7.057 1.00 0.00 C ATOM 153 C LEU A 11 -2.612 -8.993 6.938 1.00 0.00 C ATOM 154 O LEU A 11 -2.819 -9.801 7.822 1.00 0.00 O ATOM 155 CB LEU A 11 -2.111 -6.535 7.181 1.00 0.00 C ATOM 156 CG LEU A 11 -2.950 -6.366 8.463 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.257 -6.993 9.690 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.198 -4.865 8.731 1.00 0.00 C ATOM 0 H LEU A 11 -0.772 -7.221 5.197 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.921 -8.152 7.949 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.306 -5.800 7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.735 -6.329 6.311 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.897 -6.884 8.307 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.881 -6.852 10.572 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.107 -8.059 9.518 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.292 -6.512 9.848 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.791 -4.751 9.638 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.243 -4.355 8.856 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.735 -4.429 7.889 1.00 0.00 H new ATOM 170 N VAL A 12 -3.299 -9.002 5.839 1.00 0.00 N ATOM 171 CA VAL A 12 -4.364 -10.014 5.640 1.00 0.00 C ATOM 172 C VAL A 12 -3.735 -11.397 5.727 1.00 0.00 C ATOM 173 O VAL A 12 -4.081 -12.202 6.569 1.00 0.00 O ATOM 174 CB VAL A 12 -4.981 -9.813 4.250 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.793 -11.061 3.800 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.876 -8.575 4.301 1.00 0.00 C ATOM 0 H VAL A 12 -3.169 -8.350 5.066 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.139 -9.913 6.400 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.186 -9.674 3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.216 -10.883 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.135 -11.929 3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.598 -11.247 4.511 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.327 -8.411 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.661 -8.724 5.042 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.279 -7.705 4.575 1.00 0.00 H new ATOM 186 N GLU A 13 -2.816 -11.673 4.851 1.00 0.00 N ATOM 187 CA GLU A 13 -2.150 -13.003 4.855 1.00 0.00 C ATOM 188 C GLU A 13 -1.780 -13.395 6.283 1.00 0.00 C ATOM 189 O GLU A 13 -1.739 -14.556 6.612 1.00 0.00 O ATOM 190 CB GLU A 13 -0.886 -12.944 3.997 1.00 0.00 C ATOM 191 CG GLU A 13 -1.279 -12.722 2.535 1.00 0.00 C ATOM 192 CD GLU A 13 -0.061 -12.243 1.741 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.599 -13.079 1.146 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.190 -11.050 1.742 1.00 0.00 O ATOM 0 H GLU A 13 -2.494 -11.031 4.127 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.834 -13.747 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.238 -12.137 4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.321 -13.871 4.097 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.663 -13.648 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.080 -11.985 2.471 1.00 0.00 H new ATOM 201 N ALA A 14 -1.511 -12.440 7.135 1.00 0.00 N ATOM 202 CA ALA A 14 -1.145 -12.781 8.539 1.00 0.00 C ATOM 203 C ALA A 14 -2.418 -12.961 9.377 1.00 0.00 C ATOM 204 O ALA A 14 -2.667 -14.020 9.917 1.00 0.00 O ATOM 205 CB ALA A 14 -0.296 -11.642 9.109 1.00 0.00 C ATOM 0 H ALA A 14 -1.529 -11.443 6.919 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.579 -13.712 8.565 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.019 -11.874 10.137 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.605 -11.524 8.508 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.870 -10.715 9.089 1.00 0.00 H new ATOM 211 N LEU A 15 -3.221 -11.936 9.496 1.00 0.00 N ATOM 212 CA LEU A 15 -4.471 -12.058 10.307 1.00 0.00 C ATOM 213 C LEU A 15 -5.201 -13.350 9.938 1.00 0.00 C ATOM 214 O LEU A 15 -5.788 -14.007 10.774 1.00 0.00 O ATOM 215 CB LEU A 15 -5.396 -10.871 10.013 1.00 0.00 C ATOM 216 CG LEU A 15 -4.900 -9.606 10.748 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.364 -8.343 10.008 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.470 -9.576 12.174 1.00 0.00 C ATOM 0 H LEU A 15 -3.067 -11.023 9.069 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.206 -12.070 11.364 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.430 -10.686 8.939 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.412 -11.107 10.328 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.811 -9.631 10.780 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.007 -7.459 10.537 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.962 -8.346 8.995 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.453 -8.325 9.966 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.117 -8.682 12.688 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.559 -9.564 12.130 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.139 -10.461 12.717 1.00 0.00 H new ATOM 230 N TYR A 16 -5.173 -13.709 8.688 1.00 0.00 N ATOM 231 CA TYR A 16 -5.868 -14.946 8.252 1.00 0.00 C ATOM 232 C TYR A 16 -5.424 -16.109 9.154 1.00 0.00 C ATOM 233 O TYR A 16 -6.219 -16.938 9.550 1.00 0.00 O ATOM 234 CB TYR A 16 -5.507 -15.195 6.773 1.00 0.00 C ATOM 235 CG TYR A 16 -5.533 -16.676 6.442 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.426 -17.276 5.826 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.658 -17.445 6.758 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.445 -18.642 5.528 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.678 -18.813 6.458 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.572 -19.411 5.844 1.00 0.00 C ATOM 241 OH TYR A 16 -5.590 -20.759 5.550 1.00 0.00 O ATOM 0 H TYR A 16 -4.696 -13.196 7.947 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.951 -14.854 8.338 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.209 -14.664 6.130 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.516 -14.791 6.565 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.557 -16.683 5.581 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.511 -16.984 7.233 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.591 -19.104 5.054 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.547 -19.406 6.701 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.445 -21.145 5.835 1.00 0.00 H new ATOM 251 N LEU A 17 -4.164 -16.168 9.486 1.00 0.00 N ATOM 252 CA LEU A 17 -3.671 -17.265 10.366 1.00 0.00 C ATOM 253 C LEU A 17 -4.042 -16.940 11.810 1.00 0.00 C ATOM 254 O LEU A 17 -4.610 -17.747 12.519 1.00 0.00 O ATOM 255 CB LEU A 17 -2.144 -17.369 10.264 1.00 0.00 C ATOM 256 CG LEU A 17 -1.725 -17.952 8.899 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.674 -16.841 7.851 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.331 -18.575 9.017 1.00 0.00 C ATOM 0 H LEU A 17 -3.453 -15.502 9.185 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.122 -18.208 10.056 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.698 -16.383 10.396 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.764 -18.001 11.067 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.452 -18.707 8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.377 -17.261 6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.659 -16.383 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.950 -16.086 8.156 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.034 -18.987 8.053 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.384 -17.811 9.321 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.350 -19.371 9.762 1.00 0.00 H new ATOM 270 N VAL A 18 -3.720 -15.757 12.243 1.00 0.00 N ATOM 271 CA VAL A 18 -4.043 -15.351 13.640 1.00 0.00 C ATOM 272 C VAL A 18 -5.516 -15.656 13.923 1.00 0.00 C ATOM 273 O VAL A 18 -5.853 -16.337 14.870 1.00 0.00 O ATOM 274 CB VAL A 18 -3.806 -13.844 13.789 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.925 -13.440 15.253 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.407 -13.478 13.279 1.00 0.00 C ATOM 0 H VAL A 18 -3.243 -15.047 11.687 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.411 -15.898 14.340 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.557 -13.315 13.202 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.755 -12.368 15.349 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.923 -13.684 15.618 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.182 -13.979 15.841 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.249 -12.405 13.389 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.656 -14.017 13.857 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.320 -13.751 12.227 1.00 0.00 H new ATOM 286 N CYS A 19 -6.390 -15.144 13.105 1.00 0.00 N ATOM 287 CA CYS A 19 -7.848 -15.376 13.302 1.00 0.00 C ATOM 288 C CYS A 19 -8.237 -16.756 12.772 1.00 0.00 C ATOM 289 O CYS A 19 -9.242 -17.318 13.160 1.00 0.00 O ATOM 290 CB CYS A 19 -8.601 -14.301 12.529 1.00 0.00 C ATOM 291 SG CYS A 19 -7.798 -12.724 12.854 1.00 0.00 S ATOM 0 H CYS A 19 -6.154 -14.567 12.298 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.095 -15.332 14.363 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.592 -14.521 11.462 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.645 -14.269 12.839 1.00 0.00 H new ATOM 296 N GLY A 20 -7.460 -17.305 11.881 1.00 0.00 N ATOM 297 CA GLY A 20 -7.808 -18.643 11.330 1.00 0.00 C ATOM 298 C GLY A 20 -9.238 -18.596 10.790 1.00 0.00 C ATOM 299 O GLY A 20 -9.535 -17.878 9.856 1.00 0.00 O ATOM 0 H GLY A 20 -6.605 -16.888 11.513 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.113 -18.917 10.536 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.722 -19.405 12.105 1.00 0.00 H new ATOM 303 N GLU A 21 -10.130 -19.349 11.374 1.00 0.00 N ATOM 304 CA GLU A 21 -11.543 -19.341 10.896 1.00 0.00 C ATOM 305 C GLU A 21 -12.300 -18.183 11.547 1.00 0.00 C ATOM 306 O GLU A 21 -13.307 -17.727 11.043 1.00 0.00 O ATOM 307 CB GLU A 21 -12.217 -20.664 11.269 1.00 0.00 C ATOM 308 CG GLU A 21 -11.316 -21.834 10.860 1.00 0.00 C ATOM 309 CD GLU A 21 -10.174 -21.985 11.868 1.00 0.00 C ATOM 310 OE1 GLU A 21 -10.455 -21.982 13.056 1.00 0.00 O ATOM 311 OE2 GLU A 21 -9.040 -22.102 11.436 1.00 0.00 O ATOM 0 H GLU A 21 -9.942 -19.969 12.161 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.556 -19.218 9.813 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.408 -20.697 12.342 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.183 -20.745 10.771 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.898 -22.755 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.912 -21.663 9.862 1.00 0.00 H new ATOM 318 N ARG A 22 -11.826 -17.701 12.662 1.00 0.00 N ATOM 319 CA ARG A 22 -12.524 -16.573 13.337 1.00 0.00 C ATOM 320 C ARG A 22 -12.675 -15.411 12.352 1.00 0.00 C ATOM 321 O ARG A 22 -13.684 -14.734 12.325 1.00 0.00 O ATOM 322 CB ARG A 22 -11.706 -16.121 14.548 1.00 0.00 C ATOM 323 CG ARG A 22 -11.602 -17.273 15.551 1.00 0.00 C ATOM 324 CD ARG A 22 -10.787 -16.830 16.770 1.00 0.00 C ATOM 325 NE ARG A 22 -9.335 -16.871 16.440 1.00 0.00 N ATOM 326 CZ ARG A 22 -8.473 -16.265 17.211 1.00 0.00 C ATOM 327 NH1 ARG A 22 -7.200 -16.308 16.926 1.00 0.00 N ATOM 328 NH2 ARG A 22 -8.884 -15.615 18.265 1.00 0.00 N ATOM 0 H ARG A 22 -10.987 -18.039 13.134 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.510 -16.896 13.670 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.711 -15.808 14.232 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.177 -15.257 15.017 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.598 -17.586 15.863 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.129 -18.135 15.080 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.075 -15.821 17.066 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.997 -17.483 17.617 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.014 -17.372 15.612 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.879 -16.815 16.101 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.526 -15.835 17.528 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.879 -15.580 18.487 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.210 -15.142 18.867 1.00 0.00 H new ATOM 342 N GLY A 23 -11.685 -15.186 11.532 1.00 0.00 N ATOM 343 CA GLY A 23 -11.776 -14.078 10.536 1.00 0.00 C ATOM 344 C GLY A 23 -11.588 -12.720 11.225 1.00 0.00 C ATOM 345 O GLY A 23 -11.761 -12.586 12.418 1.00 0.00 O ATOM 0 H GLY A 23 -10.817 -15.721 11.508 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.016 -14.210 9.766 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.745 -14.108 10.037 1.00 0.00 H new ATOM 349 N PHE A 24 -11.246 -11.712 10.463 1.00 0.00 N ATOM 350 CA PHE A 24 -11.049 -10.338 11.025 1.00 0.00 C ATOM 351 C PHE A 24 -11.687 -9.338 10.061 1.00 0.00 C ATOM 352 O PHE A 24 -12.112 -9.705 8.983 1.00 0.00 O ATOM 353 CB PHE A 24 -9.559 -10.033 11.143 1.00 0.00 C ATOM 354 CG PHE A 24 -8.903 -10.248 9.803 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.718 -11.549 9.314 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.487 -9.147 9.046 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.119 -11.747 8.066 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.884 -9.348 7.798 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.704 -10.646 7.311 1.00 0.00 C ATOM 0 H PHE A 24 -11.092 -11.783 9.457 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.504 -10.271 12.013 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.411 -9.005 11.473 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.102 -10.678 11.893 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.038 -12.397 9.901 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.631 -8.145 9.423 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.977 -12.748 7.686 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.558 -8.501 7.212 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.242 -10.799 6.347 1.00 0.00 H new ATOM 369 N PHE A 25 -11.761 -8.083 10.428 1.00 0.00 N ATOM 370 CA PHE A 25 -12.374 -7.064 9.529 1.00 0.00 C ATOM 371 C PHE A 25 -11.276 -6.130 8.995 1.00 0.00 C ATOM 372 O PHE A 25 -10.544 -5.528 9.755 1.00 0.00 O ATOM 373 CB PHE A 25 -13.411 -6.271 10.341 1.00 0.00 C ATOM 374 CG PHE A 25 -12.733 -5.167 11.123 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.710 -3.880 10.598 1.00 0.00 C ATOM 376 CD2 PHE A 25 -12.123 -5.434 12.351 1.00 0.00 C ATOM 377 CE1 PHE A 25 -12.078 -2.844 11.294 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.489 -4.401 13.053 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.467 -3.105 12.524 1.00 0.00 C ATOM 0 H PHE A 25 -11.420 -7.721 11.318 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.863 -7.541 8.679 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.159 -5.845 9.672 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.937 -6.939 11.023 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.182 -3.679 9.648 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.140 -6.434 12.758 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -12.062 -1.846 10.882 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -11.017 -4.604 14.003 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.979 -2.308 13.065 1.00 0.00 H new ATOM 389 N TYR A 26 -11.160 -5.996 7.698 1.00 0.00 N ATOM 390 CA TYR A 26 -10.115 -5.087 7.129 1.00 0.00 C ATOM 391 C TYR A 26 -10.763 -3.743 6.796 1.00 0.00 C ATOM 392 O TYR A 26 -11.966 -3.644 6.654 1.00 0.00 O ATOM 393 CB TYR A 26 -9.519 -5.704 5.850 1.00 0.00 C ATOM 394 CG TYR A 26 -8.127 -5.147 5.614 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.076 -5.539 6.448 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.887 -4.251 4.563 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.788 -5.041 6.238 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.593 -3.748 4.355 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.545 -4.145 5.193 1.00 0.00 C ATOM 400 OH TYR A 26 -4.272 -3.654 4.987 1.00 0.00 O ATOM 0 H TYR A 26 -11.741 -6.474 7.009 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.315 -4.947 7.856 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.476 -6.789 5.944 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.159 -5.483 4.996 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.260 -6.229 7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.696 -3.948 3.915 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.979 -5.349 6.884 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.406 -3.055 3.548 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.277 -3.045 4.220 1.00 0.00 H new ATOM 583 N ARG A 38 -5.746 3.163 10.863 1.00 0.00 N ATOM 584 CA ARG A 38 -4.422 3.474 11.479 1.00 0.00 C ATOM 585 C ARG A 38 -4.204 2.587 12.708 1.00 0.00 C ATOM 586 O ARG A 38 -3.091 2.325 13.114 1.00 0.00 O ATOM 587 CB ARG A 38 -4.374 4.949 11.894 1.00 0.00 C ATOM 588 CG ARG A 38 -5.507 5.257 12.880 1.00 0.00 C ATOM 589 CD ARG A 38 -5.398 6.713 13.347 1.00 0.00 C ATOM 590 NE ARG A 38 -6.197 6.897 14.590 1.00 0.00 N ATOM 591 CZ ARG A 38 -6.004 7.947 15.340 1.00 0.00 C ATOM 592 NH1 ARG A 38 -6.711 8.114 16.424 1.00 0.00 N ATOM 593 NH2 ARG A 38 -5.100 8.829 15.010 1.00 0.00 N ATOM 0 HA ARG A 38 -3.635 3.281 10.750 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.411 5.174 12.353 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.465 5.585 11.014 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.473 5.088 12.404 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.451 4.584 13.736 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.355 6.970 13.531 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.759 7.384 12.567 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.895 6.202 14.855 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.415 7.424 16.685 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.560 8.935 17.010 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.544 8.698 14.165 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.950 9.650 15.597 1.00 0.00 H new ATOM 607 N GLY A 39 -5.260 2.129 13.307 1.00 0.00 N ATOM 608 CA GLY A 39 -5.115 1.267 14.513 1.00 0.00 C ATOM 609 C GLY A 39 -4.648 -0.134 14.106 1.00 0.00 C ATOM 610 O GLY A 39 -3.900 -0.772 14.819 1.00 0.00 O ATOM 0 H GLY A 39 -6.220 2.312 13.016 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.398 1.712 15.203 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.067 1.203 15.040 1.00 0.00 H new ATOM 614 N ILE A 40 -5.098 -0.628 12.977 1.00 0.00 N ATOM 615 CA ILE A 40 -4.694 -2.003 12.530 1.00 0.00 C ATOM 616 C ILE A 40 -3.586 -1.918 11.451 1.00 0.00 C ATOM 617 O ILE A 40 -2.570 -2.577 11.550 1.00 0.00 O ATOM 618 CB ILE A 40 -5.965 -2.734 12.008 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.930 -4.273 12.276 1.00 0.00 C ATOM 620 CG2 ILE A 40 -6.183 -2.476 10.512 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.508 -4.873 12.211 1.00 0.00 C ATOM 0 H ILE A 40 -5.729 -0.138 12.343 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.275 -2.570 13.361 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.801 -2.318 12.570 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.357 -4.473 13.259 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.563 -4.776 11.545 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.079 -3.001 10.179 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.304 -1.406 10.341 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.321 -2.837 9.951 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.556 -5.944 12.406 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.086 -4.703 11.220 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.877 -4.395 12.961 1.00 0.00 H new ATOM 633 N VAL A 41 -3.778 -1.144 10.409 1.00 0.00 N ATOM 634 CA VAL A 41 -2.737 -1.083 9.329 1.00 0.00 C ATOM 635 C VAL A 41 -1.457 -0.379 9.803 1.00 0.00 C ATOM 636 O VAL A 41 -0.401 -0.973 9.849 1.00 0.00 O ATOM 637 CB VAL A 41 -3.291 -0.330 8.104 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.469 -0.695 6.861 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.756 -0.715 7.867 1.00 0.00 C ATOM 0 H VAL A 41 -4.599 -0.558 10.259 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.488 -2.111 9.065 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.225 0.742 8.290 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.862 -0.162 5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.428 -0.414 7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.533 -1.769 6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.138 -0.177 6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.826 -1.788 7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.347 -0.454 8.745 1.00 0.00 H new ATOM 649 N GLU A 42 -1.528 0.885 10.119 1.00 0.00 N ATOM 650 CA GLU A 42 -0.294 1.620 10.540 1.00 0.00 C ATOM 651 C GLU A 42 0.387 0.920 11.722 1.00 0.00 C ATOM 652 O GLU A 42 1.562 0.624 11.680 1.00 0.00 O ATOM 653 CB GLU A 42 -0.656 3.056 10.942 1.00 0.00 C ATOM 654 CG GLU A 42 -0.984 3.909 9.702 1.00 0.00 C ATOM 655 CD GLU A 42 -1.819 3.112 8.692 1.00 0.00 C ATOM 656 OE1 GLU A 42 -2.979 3.446 8.516 1.00 0.00 O ATOM 657 OE2 GLU A 42 -1.279 2.188 8.106 1.00 0.00 O ATOM 0 H GLU A 42 -2.382 1.442 10.105 1.00 0.00 H new ATOM 0 HA GLU A 42 0.397 1.633 9.697 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.512 3.044 11.617 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.174 3.505 11.488 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.529 4.803 10.005 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.060 4.244 9.231 1.00 0.00 H new ATOM 664 N GLN A 43 -0.326 0.671 12.782 1.00 0.00 N ATOM 665 CA GLN A 43 0.305 0.013 13.964 1.00 0.00 C ATOM 666 C GLN A 43 1.132 -1.202 13.507 1.00 0.00 C ATOM 667 O GLN A 43 2.274 -1.358 13.890 1.00 0.00 O ATOM 668 CB GLN A 43 -0.810 -0.415 14.951 1.00 0.00 C ATOM 669 CG GLN A 43 -0.485 0.022 16.393 1.00 0.00 C ATOM 670 CD GLN A 43 0.611 -0.871 16.981 1.00 0.00 C ATOM 671 OE1 GLN A 43 0.493 -1.338 18.096 1.00 0.00 O ATOM 672 NE2 GLN A 43 1.680 -1.128 16.281 1.00 0.00 N ATOM 0 H GLN A 43 -1.316 0.893 12.884 1.00 0.00 H new ATOM 0 HA GLN A 43 0.978 0.708 14.466 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.759 0.023 14.642 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.932 -1.498 14.916 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.160 1.062 16.401 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -1.382 -0.037 17.010 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.782 -0.737 15.344 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.414 -1.720 16.670 1.00 0.00 H new ATOM 681 N CYS A 44 0.570 -2.064 12.703 1.00 0.00 N ATOM 682 CA CYS A 44 1.331 -3.258 12.243 1.00 0.00 C ATOM 683 C CYS A 44 2.252 -2.873 11.075 1.00 0.00 C ATOM 684 O CYS A 44 3.445 -3.096 11.114 1.00 0.00 O ATOM 685 CB CYS A 44 0.328 -4.338 11.822 1.00 0.00 C ATOM 686 SG CYS A 44 -0.526 -4.949 13.297 1.00 0.00 S ATOM 0 H CYS A 44 -0.383 -1.992 12.346 1.00 0.00 H new ATOM 0 HA CYS A 44 1.958 -3.643 13.047 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.391 -3.929 11.112 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.843 -5.156 11.318 1.00 0.00 H new ATOM 691 N CYS A 45 1.715 -2.293 10.045 1.00 0.00 N ATOM 692 CA CYS A 45 2.563 -1.883 8.884 1.00 0.00 C ATOM 693 C CYS A 45 3.615 -0.866 9.334 1.00 0.00 C ATOM 694 O CYS A 45 4.792 -1.020 9.072 1.00 0.00 O ATOM 695 CB CYS A 45 1.671 -1.240 7.820 1.00 0.00 C ATOM 696 SG CYS A 45 2.675 -0.727 6.398 1.00 0.00 S ATOM 0 H CYS A 45 0.722 -2.082 9.951 1.00 0.00 H new ATOM 0 HA CYS A 45 3.065 -2.761 8.477 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.906 -1.947 7.499 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.153 -0.378 8.240 1.00 0.00 H new ATOM 701 N ARG A 46 3.201 0.179 9.992 1.00 0.00 N ATOM 702 CA ARG A 46 4.171 1.216 10.439 1.00 0.00 C ATOM 703 C ARG A 46 5.080 0.658 11.544 1.00 0.00 C ATOM 704 O ARG A 46 6.236 1.021 11.639 1.00 0.00 O ATOM 705 CB ARG A 46 3.390 2.436 10.961 1.00 0.00 C ATOM 706 CG ARG A 46 4.210 3.721 10.762 1.00 0.00 C ATOM 707 CD ARG A 46 5.477 3.699 11.640 1.00 0.00 C ATOM 708 NE ARG A 46 5.766 5.081 12.138 1.00 0.00 N ATOM 709 CZ ARG A 46 5.770 6.107 11.327 1.00 0.00 C ATOM 710 NH1 ARG A 46 5.901 7.312 11.811 1.00 0.00 N ATOM 711 NH2 ARG A 46 5.699 5.934 10.037 1.00 0.00 N ATOM 0 H ARG A 46 2.229 0.361 10.241 1.00 0.00 H new ATOM 0 HA ARG A 46 4.799 1.512 9.599 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.439 2.519 10.436 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.160 2.304 12.018 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.490 3.821 9.713 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.602 4.590 11.014 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.337 3.020 12.481 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.324 3.324 11.065 1.00 0.00 H new ATOM 0 HE ARG A 46 5.963 5.225 13.128 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.000 7.450 12.817 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.905 8.116 11.183 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.640 4.992 9.651 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.703 6.741 9.413 1.00 0.00 H new ATOM 725 N SER A 47 4.572 -0.212 12.385 1.00 0.00 N ATOM 726 CA SER A 47 5.416 -0.780 13.487 1.00 0.00 C ATOM 727 C SER A 47 5.171 -2.284 13.590 1.00 0.00 C ATOM 728 O SER A 47 4.088 -2.763 13.334 1.00 0.00 O ATOM 729 CB SER A 47 5.038 -0.111 14.810 1.00 0.00 C ATOM 730 OG SER A 47 5.563 1.209 14.834 1.00 0.00 O ATOM 0 H SER A 47 3.611 -0.553 12.357 1.00 0.00 H new ATOM 0 HA SER A 47 6.469 -0.597 13.273 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.954 -0.086 14.922 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.432 -0.687 15.648 1.00 0.00 H new ATOM 0 HG SER A 47 5.322 1.642 15.679 1.00 0.00 H new ATOM 736 N ILE A 48 6.167 -3.035 13.964 1.00 0.00 N ATOM 737 CA ILE A 48 5.976 -4.506 14.074 1.00 0.00 C ATOM 738 C ILE A 48 5.047 -4.804 15.252 1.00 0.00 C ATOM 739 O ILE A 48 5.459 -4.820 16.395 1.00 0.00 O ATOM 740 CB ILE A 48 7.330 -5.185 14.302 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.350 -4.653 13.288 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.171 -6.696 14.119 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.727 -5.254 13.579 1.00 0.00 C ATOM 0 H ILE A 48 7.100 -2.696 14.197 1.00 0.00 H new ATOM 0 HA ILE A 48 5.535 -4.888 13.153 1.00 0.00 H new ATOM 0 HB ILE A 48 7.680 -4.971 15.312 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.038 -4.908 12.275 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.398 -3.565 13.342 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.132 -7.185 14.280 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.446 -7.075 14.839 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.822 -6.905 13.108 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.450 -4.874 12.857 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.040 -4.977 14.586 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.674 -6.340 13.502 1.00 0.00 H new ATOM 755 N CYS A 49 3.791 -5.040 14.978 1.00 0.00 N ATOM 756 CA CYS A 49 2.825 -5.335 16.076 1.00 0.00 C ATOM 757 C CYS A 49 2.873 -6.829 16.404 1.00 0.00 C ATOM 758 O CYS A 49 3.094 -7.657 15.543 1.00 0.00 O ATOM 759 CB CYS A 49 1.411 -4.948 15.629 1.00 0.00 C ATOM 760 SG CYS A 49 0.883 -6.024 14.271 1.00 0.00 S ATOM 0 H CYS A 49 3.392 -5.041 14.039 1.00 0.00 H new ATOM 0 HA CYS A 49 3.091 -4.761 16.964 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.718 -5.036 16.466 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.393 -3.906 15.308 1.00 0.00 H new ATOM 765 N SER A 50 2.673 -7.179 17.645 1.00 0.00 N ATOM 766 CA SER A 50 2.713 -8.618 18.030 1.00 0.00 C ATOM 767 C SER A 50 1.407 -9.298 17.618 1.00 0.00 C ATOM 768 O SER A 50 0.414 -8.650 17.355 1.00 0.00 O ATOM 769 CB SER A 50 2.887 -8.735 19.544 1.00 0.00 C ATOM 770 OG SER A 50 3.978 -7.922 19.957 1.00 0.00 O ATOM 0 H SER A 50 2.484 -6.530 18.409 1.00 0.00 H new ATOM 0 HA SER A 50 3.549 -9.102 17.526 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.974 -8.423 20.051 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.067 -9.774 19.821 1.00 0.00 H new ATOM 0 HG SER A 50 4.090 -7.994 20.928 1.00 0.00 H new ATOM 776 N LEU A 51 1.400 -10.602 17.565 1.00 0.00 N ATOM 777 CA LEU A 51 0.156 -11.322 17.176 1.00 0.00 C ATOM 778 C LEU A 51 -0.975 -10.902 18.114 1.00 0.00 C ATOM 779 O LEU A 51 -2.125 -10.855 17.732 1.00 0.00 O ATOM 780 CB LEU A 51 0.374 -12.833 17.291 1.00 0.00 C ATOM 781 CG LEU A 51 1.671 -13.228 16.581 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.886 -14.736 16.729 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.580 -12.865 15.092 1.00 0.00 C ATOM 0 H LEU A 51 2.201 -11.198 17.774 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.102 -11.074 16.146 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.421 -13.124 18.341 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.469 -13.365 16.850 1.00 0.00 H new ATOM 0 HG LEU A 51 2.508 -12.692 17.028 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.809 -15.023 16.225 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.955 -14.992 17.786 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.047 -15.269 16.281 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.506 -13.148 14.591 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.744 -13.398 14.638 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.425 -11.791 14.988 1.00 0.00 H new ATOM 795 N TYR A 52 -0.653 -10.596 19.341 1.00 0.00 N ATOM 796 CA TYR A 52 -1.706 -10.175 20.309 1.00 0.00 C ATOM 797 C TYR A 52 -2.616 -9.131 19.654 1.00 0.00 C ATOM 798 O TYR A 52 -3.821 -9.283 19.609 1.00 0.00 O ATOM 799 CB TYR A 52 -1.036 -9.570 21.550 1.00 0.00 C ATOM 800 CG TYR A 52 -2.003 -9.581 22.710 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.024 -8.631 22.769 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.877 -10.539 23.723 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.923 -8.633 23.842 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.775 -10.544 24.797 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.798 -9.590 24.857 1.00 0.00 C ATOM 806 OH TYR A 52 -4.684 -9.594 25.915 1.00 0.00 O ATOM 0 H TYR A 52 0.295 -10.619 19.716 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.303 -11.039 20.601 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.141 -10.138 21.805 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.716 -8.549 21.341 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.120 -7.894 21.986 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.087 -11.274 23.676 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.712 -7.897 23.887 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.679 -11.283 25.579 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.457 -10.323 26.529 1.00 0.00 H new ATOM 816 N GLN A 53 -2.046 -8.074 19.144 1.00 0.00 N ATOM 817 CA GLN A 53 -2.874 -7.021 18.490 1.00 0.00 C ATOM 818 C GLN A 53 -3.591 -7.618 17.281 1.00 0.00 C ATOM 819 O GLN A 53 -4.789 -7.481 17.130 1.00 0.00 O ATOM 820 CB GLN A 53 -1.974 -5.873 18.035 1.00 0.00 C ATOM 821 CG GLN A 53 -1.102 -5.414 19.204 1.00 0.00 C ATOM 822 CD GLN A 53 -0.238 -4.234 18.760 1.00 0.00 C ATOM 823 OE1 GLN A 53 0.785 -3.957 19.354 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.609 -3.521 17.733 1.00 0.00 N ATOM 0 H GLN A 53 -1.042 -7.894 19.152 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.610 -6.644 19.200 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.346 -6.196 17.204 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.581 -5.043 17.672 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.729 -5.123 20.047 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.470 -6.234 19.544 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.468 -3.753 17.234 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.040 -2.731 17.428 1.00 0.00 H new ATOM 833 N LEU A 54 -2.875 -8.287 16.418 1.00 0.00 N ATOM 834 CA LEU A 54 -3.535 -8.892 15.230 1.00 0.00 C ATOM 835 C LEU A 54 -4.658 -9.799 15.706 1.00 0.00 C ATOM 836 O LEU A 54 -5.693 -9.924 15.081 1.00 0.00 O ATOM 837 CB LEU A 54 -2.525 -9.700 14.436 1.00 0.00 C ATOM 838 CG LEU A 54 -1.435 -8.766 13.915 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.366 -9.600 13.204 1.00 0.00 C ATOM 840 CD2 LEU A 54 -2.037 -7.735 12.938 1.00 0.00 C ATOM 0 H LEU A 54 -1.869 -8.439 16.485 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.938 -8.107 14.590 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.087 -10.475 15.064 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.017 -10.204 13.604 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.987 -8.227 14.750 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.418 -8.943 12.828 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.065 -10.314 13.906 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.819 -10.138 12.371 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.249 -7.075 12.574 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.493 -8.255 12.095 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.795 -7.145 13.453 1.00 0.00 H new ATOM 852 N GLU A 55 -4.452 -10.423 16.824 1.00 0.00 N ATOM 853 CA GLU A 55 -5.489 -11.328 17.389 1.00 0.00 C ATOM 854 C GLU A 55 -6.622 -10.480 17.976 1.00 0.00 C ATOM 855 O GLU A 55 -7.657 -10.982 18.366 1.00 0.00 O ATOM 856 CB GLU A 55 -4.854 -12.191 18.490 1.00 0.00 C ATOM 857 CG GLU A 55 -5.649 -13.491 18.699 1.00 0.00 C ATOM 858 CD GLU A 55 -6.919 -13.201 19.500 1.00 0.00 C ATOM 859 OE1 GLU A 55 -6.796 -12.748 20.626 1.00 0.00 O ATOM 860 OE2 GLU A 55 -7.994 -13.437 18.974 1.00 0.00 O ATOM 0 H GLU A 55 -3.600 -10.346 17.380 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.890 -11.977 16.610 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.825 -12.429 18.222 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.818 -11.628 19.423 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.909 -13.928 17.735 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.036 -14.222 19.225 1.00 0.00 H new ATOM 867 N ASN A 56 -6.417 -9.198 18.060 1.00 0.00 N ATOM 868 CA ASN A 56 -7.459 -8.308 18.649 1.00 0.00 C ATOM 869 C ASN A 56 -8.567 -8.012 17.632 1.00 0.00 C ATOM 870 O ASN A 56 -9.663 -7.632 17.996 1.00 0.00 O ATOM 871 CB ASN A 56 -6.797 -6.994 19.072 1.00 0.00 C ATOM 872 CG ASN A 56 -7.704 -6.241 20.045 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.905 -6.423 20.042 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.173 -5.396 20.886 1.00 0.00 N ATOM 0 H ASN A 56 -5.570 -8.724 17.746 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.907 -8.807 19.508 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.835 -7.197 19.542 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.600 -6.378 18.195 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.767 -4.888 21.542 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.164 -5.244 20.888 1.00 0.00 H new ATOM 881 N TYR A 57 -8.290 -8.155 16.364 1.00 0.00 N ATOM 882 CA TYR A 57 -9.320 -7.852 15.323 1.00 0.00 C ATOM 883 C TYR A 57 -9.991 -9.140 14.837 1.00 0.00 C ATOM 884 O TYR A 57 -10.952 -9.104 14.095 1.00 0.00 O ATOM 885 CB TYR A 57 -8.624 -7.150 14.161 1.00 0.00 C ATOM 886 CG TYR A 57 -7.619 -6.172 14.726 1.00 0.00 C ATOM 887 CD1 TYR A 57 -8.023 -4.908 15.172 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.282 -6.541 14.805 1.00 0.00 C ATOM 889 CE1 TYR A 57 -7.081 -4.017 15.697 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.333 -5.654 15.329 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.734 -4.390 15.776 1.00 0.00 C ATOM 892 OH TYR A 57 -4.803 -3.512 16.294 1.00 0.00 O ATOM 0 H TYR A 57 -7.391 -8.470 16.001 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.096 -7.212 15.743 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.126 -7.879 13.522 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.354 -6.628 13.541 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.062 -4.621 15.111 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.973 -7.517 14.461 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.393 -3.042 16.041 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.295 -5.945 15.388 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.688 -2.757 15.680 1.00 0.00 H new ATOM 902 N CYS A 58 -9.504 -10.276 15.250 1.00 0.00 N ATOM 903 CA CYS A 58 -10.131 -11.549 14.808 1.00 0.00 C ATOM 904 C CYS A 58 -11.595 -11.561 15.242 1.00 0.00 C ATOM 905 O CYS A 58 -11.915 -11.792 16.391 1.00 0.00 O ATOM 906 CB CYS A 58 -9.384 -12.730 15.423 1.00 0.00 C ATOM 907 SG CYS A 58 -7.666 -12.692 14.863 1.00 0.00 S ATOM 0 H CYS A 58 -8.702 -10.377 15.872 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.079 -11.632 13.722 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.427 -12.678 16.511 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.855 -13.668 15.130 1.00 0.00 H new ATOM 912 N GLY A 59 -12.483 -11.300 14.324 1.00 0.00 N ATOM 913 CA GLY A 59 -13.936 -11.279 14.664 1.00 0.00 C ATOM 914 C GLY A 59 -14.322 -12.572 15.385 1.00 0.00 C ATOM 915 O GLY A 59 -15.486 -12.714 15.718 1.00 0.00 O ATOM 916 OXT GLY A 59 -13.449 -13.395 15.591 1.00 0.00 O ATOM 0 H GLY A 59 -12.265 -11.099 13.348 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.158 -10.420 15.297 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.529 -11.168 13.756 1.00 0.00 H new