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= -12.9! C(o=-20!,f=-13!) USER MOD Set 1.2: A 53 GLN : amide:sc= -6.64! C(o=-20!,f=-13!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0586 USER MOD Single : A 10 HIS : no HD1:sc= -0.019 X(o=-0.019,f=0) 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= -0.973 X(o=-0.97,f=-0.99!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.241 -5.928 9.004 1.00 0.00 N ATOM 88 CA LEU A 6 3.150 -6.365 8.077 1.00 0.00 C ATOM 89 C LEU A 6 2.591 -5.143 7.338 1.00 0.00 C ATOM 90 O LEU A 6 2.012 -4.268 7.945 1.00 0.00 O ATOM 91 CB LEU A 6 2.023 -6.988 8.920 1.00 0.00 C ATOM 92 CG LEU A 6 2.134 -8.524 8.971 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.586 -8.958 9.242 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.226 -9.055 10.085 1.00 0.00 C ATOM 0 HA LEU A 6 3.537 -7.085 7.356 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.061 -6.586 9.933 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.057 -6.706 8.501 1.00 0.00 H new ATOM 0 HG LEU A 6 1.826 -8.932 8.008 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.641 -10.046 9.274 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.232 -8.585 8.447 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.915 -8.550 10.198 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.299 -10.142 10.127 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.538 -8.633 11.040 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.194 -8.769 9.881 1.00 0.00 H new ATOM 106 N CYS A 7 2.729 -5.090 6.036 1.00 0.00 N ATOM 107 CA CYS A 7 2.186 -3.926 5.267 1.00 0.00 C ATOM 108 C CYS A 7 1.318 -4.414 4.107 1.00 0.00 C ATOM 109 O CYS A 7 1.742 -5.187 3.271 1.00 0.00 O ATOM 110 CB CYS A 7 3.355 -3.101 4.734 1.00 0.00 C ATOM 111 SG CYS A 7 4.385 -2.579 6.129 1.00 0.00 S ATOM 0 H CYS A 7 3.194 -5.802 5.472 1.00 0.00 H new ATOM 0 HA CYS A 7 1.568 -3.312 5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.943 -3.690 4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.986 -2.231 4.191 1.00 0.00 H new ATOM 116 N GLY A 8 0.101 -3.945 4.057 1.00 0.00 N ATOM 117 CA GLY A 8 -0.829 -4.341 2.963 1.00 0.00 C ATOM 118 C GLY A 8 -1.101 -5.845 2.995 1.00 0.00 C ATOM 119 O GLY A 8 -1.321 -6.427 4.039 1.00 0.00 O ATOM 0 H GLY A 8 -0.293 -3.295 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.767 -3.796 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.401 -4.065 1.999 1.00 0.00 H new ATOM 123 N SER A 9 -1.109 -6.471 1.847 1.00 0.00 N ATOM 124 CA SER A 9 -1.386 -7.936 1.777 1.00 0.00 C ATOM 125 C SER A 9 -0.654 -8.676 2.899 1.00 0.00 C ATOM 126 O SER A 9 -1.144 -9.652 3.428 1.00 0.00 O ATOM 127 CB SER A 9 -0.918 -8.474 0.423 1.00 0.00 C ATOM 128 OG SER A 9 -1.312 -7.570 -0.601 1.00 0.00 O ATOM 0 H SER A 9 -0.934 -6.025 0.947 1.00 0.00 H new ATOM 0 HA SER A 9 -2.458 -8.098 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.165 -8.595 0.421 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.349 -9.459 0.241 1.00 0.00 H new ATOM 0 HG SER A 9 -1.013 -7.910 -1.470 1.00 0.00 H new ATOM 134 N HIS A 10 0.510 -8.226 3.271 1.00 0.00 N ATOM 135 CA HIS A 10 1.248 -8.920 4.357 1.00 0.00 C ATOM 136 C HIS A 10 0.388 -8.906 5.624 1.00 0.00 C ATOM 137 O HIS A 10 0.381 -9.846 6.394 1.00 0.00 O ATOM 138 CB HIS A 10 2.579 -8.194 4.606 1.00 0.00 C ATOM 139 CG HIS A 10 3.613 -9.158 5.130 1.00 0.00 C ATOM 140 ND1 HIS A 10 4.941 -9.107 4.726 1.00 0.00 N ATOM 141 CD2 HIS A 10 3.533 -10.199 6.023 1.00 0.00 C ATOM 142 CE1 HIS A 10 5.600 -10.088 5.368 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.787 -10.779 6.168 1.00 0.00 N ATOM 0 H HIS A 10 0.979 -7.413 2.872 1.00 0.00 H new ATOM 0 HA HIS A 10 1.457 -9.952 4.076 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.932 -7.740 3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.431 -7.385 5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.635 -10.517 6.533 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.654 -10.291 5.251 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.035 -11.570 6.763 1.00 0.00 H new ATOM 151 N LEU A 11 -0.340 -7.844 5.840 1.00 0.00 N ATOM 152 CA LEU A 11 -1.202 -7.768 7.051 1.00 0.00 C ATOM 153 C LEU A 11 -2.369 -8.731 6.877 1.00 0.00 C ATOM 154 O LEU A 11 -2.612 -9.585 7.706 1.00 0.00 O ATOM 155 CB LEU A 11 -1.702 -6.322 7.223 1.00 0.00 C ATOM 156 CG LEU A 11 -2.543 -6.138 8.506 1.00 0.00 C ATOM 157 CD1 LEU A 11 -1.927 -6.873 9.714 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.668 -4.634 8.840 1.00 0.00 C ATOM 0 H LEU A 11 -0.374 -7.027 5.230 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.642 -8.048 7.943 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.847 -5.646 7.252 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.301 -6.042 6.356 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.526 -6.568 8.314 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.552 -6.715 10.593 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.866 -7.940 9.498 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.927 -6.484 9.905 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.262 -4.511 9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.675 -4.212 8.997 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.155 -4.117 8.013 1.00 0.00 H new ATOM 170 N VAL A 12 -3.077 -8.623 5.794 1.00 0.00 N ATOM 171 CA VAL A 12 -4.207 -9.557 5.562 1.00 0.00 C ATOM 172 C VAL A 12 -3.659 -10.979 5.594 1.00 0.00 C ATOM 173 O VAL A 12 -4.065 -11.797 6.396 1.00 0.00 O ATOM 174 CB VAL A 12 -4.824 -9.266 4.184 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.879 -10.343 3.776 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.475 -7.881 4.237 1.00 0.00 C ATOM 0 H VAL A 12 -2.924 -7.931 5.061 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.973 -9.435 6.328 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.037 -9.295 3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.289 -10.098 2.796 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.402 -11.322 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.683 -10.362 4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.921 -7.651 3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.249 -7.872 5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.719 -7.133 4.475 1.00 0.00 H new ATOM 186 N GLU A 13 -2.745 -11.277 4.715 1.00 0.00 N ATOM 187 CA GLU A 13 -2.162 -12.646 4.669 1.00 0.00 C ATOM 188 C GLU A 13 -1.851 -13.129 6.081 1.00 0.00 C ATOM 189 O GLU A 13 -1.892 -14.305 6.356 1.00 0.00 O ATOM 190 CB GLU A 13 -0.874 -12.625 3.846 1.00 0.00 C ATOM 191 CG GLU A 13 -1.212 -12.337 2.383 1.00 0.00 C ATOM 192 CD GLU A 13 0.050 -11.894 1.640 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.222 -10.699 1.465 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.824 -12.757 1.261 1.00 0.00 O ATOM 0 H GLU A 13 -2.374 -10.627 4.022 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.882 -13.323 4.209 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.196 -11.864 4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.360 -13.582 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.628 -13.228 1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.974 -11.560 2.322 1.00 0.00 H new ATOM 201 N ALA A 14 -1.541 -12.233 6.979 1.00 0.00 N ATOM 202 CA ALA A 14 -1.228 -12.657 8.374 1.00 0.00 C ATOM 203 C ALA A 14 -2.530 -12.777 9.178 1.00 0.00 C ATOM 204 O ALA A 14 -2.868 -13.835 9.669 1.00 0.00 O ATOM 205 CB ALA A 14 -0.300 -11.607 9.004 1.00 0.00 C ATOM 0 H ALA A 14 -1.491 -11.229 6.808 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.732 -13.628 8.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.060 -11.900 10.026 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.618 -11.537 8.421 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.799 -10.638 9.012 1.00 0.00 H new ATOM 211 N LEU A 15 -3.260 -11.702 9.320 1.00 0.00 N ATOM 212 CA LEU A 15 -4.534 -11.761 10.097 1.00 0.00 C ATOM 213 C LEU A 15 -5.345 -12.984 9.663 1.00 0.00 C ATOM 214 O LEU A 15 -6.008 -13.620 10.459 1.00 0.00 O ATOM 215 CB LEU A 15 -5.362 -10.499 9.827 1.00 0.00 C ATOM 216 CG LEU A 15 -4.792 -9.302 10.619 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.142 -7.983 9.916 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.394 -9.280 12.031 1.00 0.00 C ATOM 0 H LEU A 15 -3.030 -10.787 8.932 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.299 -11.830 11.159 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.356 -10.274 8.761 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.400 -10.670 10.111 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.709 -9.410 10.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.734 -7.148 10.485 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.716 -7.981 8.913 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.225 -7.882 9.850 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.989 -8.434 12.586 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.478 -9.184 11.963 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.143 -10.206 12.548 1.00 0.00 H new ATOM 230 N TYR A 16 -5.300 -13.310 8.403 1.00 0.00 N ATOM 231 CA TYR A 16 -6.068 -14.480 7.906 1.00 0.00 C ATOM 232 C TYR A 16 -5.726 -15.704 8.773 1.00 0.00 C ATOM 233 O TYR A 16 -6.590 -16.475 9.143 1.00 0.00 O ATOM 234 CB TYR A 16 -5.694 -14.703 6.426 1.00 0.00 C ATOM 235 CG TYR A 16 -5.815 -16.166 6.042 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.748 -16.813 5.404 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.988 -16.873 6.333 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.854 -18.163 5.058 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.094 -18.226 5.984 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.027 -18.871 5.348 1.00 0.00 C ATOM 241 OH TYR A 16 -6.131 -20.204 5.006 1.00 0.00 O ATOM 0 H TYR A 16 -4.761 -12.813 7.694 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.143 -14.313 7.973 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.344 -14.103 5.790 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.674 -14.362 6.251 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.843 -16.268 5.180 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.810 -16.376 6.826 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.031 -18.660 4.567 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.999 -18.771 6.206 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.009 -20.544 5.279 1.00 0.00 H new ATOM 251 N LEU A 17 -4.477 -15.881 9.102 1.00 0.00 N ATOM 252 CA LEU A 17 -4.082 -17.044 9.946 1.00 0.00 C ATOM 253 C LEU A 17 -4.458 -16.752 11.396 1.00 0.00 C ATOM 254 O LEU A 17 -5.103 -17.540 12.059 1.00 0.00 O ATOM 255 CB LEU A 17 -2.565 -17.256 9.866 1.00 0.00 C ATOM 256 CG LEU A 17 -2.161 -17.801 8.481 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.015 -16.648 7.487 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.815 -18.524 8.589 1.00 0.00 C ATOM 0 H LEU A 17 -3.710 -15.269 8.822 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.594 -17.938 9.590 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.051 -16.314 10.055 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.249 -17.953 10.642 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.933 -18.489 8.136 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.730 -17.042 6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.964 -16.119 7.401 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.247 -15.959 7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.529 -18.909 7.610 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.055 -17.827 8.941 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.902 -19.351 9.293 1.00 0.00 H new ATOM 270 N VAL A 18 -4.054 -15.617 11.887 1.00 0.00 N ATOM 271 CA VAL A 18 -4.374 -15.246 13.294 1.00 0.00 C ATOM 272 C VAL A 18 -5.875 -15.440 13.539 1.00 0.00 C ATOM 273 O VAL A 18 -6.284 -16.119 14.460 1.00 0.00 O ATOM 274 CB VAL A 18 -4.013 -13.773 13.511 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.145 -13.414 14.984 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.571 -13.515 13.057 1.00 0.00 C ATOM 0 H VAL A 18 -3.512 -14.924 11.372 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.808 -15.873 13.982 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.696 -13.157 12.925 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.886 -12.365 15.127 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.172 -13.582 15.309 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.472 -14.038 15.572 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.322 -12.466 13.215 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.890 -14.140 13.635 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.474 -13.756 11.998 1.00 0.00 H new ATOM 286 N CYS A 19 -6.691 -14.836 12.723 1.00 0.00 N ATOM 287 CA CYS A 19 -8.168 -14.955 12.889 1.00 0.00 C ATOM 288 C CYS A 19 -8.658 -16.295 12.344 1.00 0.00 C ATOM 289 O CYS A 19 -9.714 -16.773 12.709 1.00 0.00 O ATOM 290 CB CYS A 19 -8.825 -13.821 12.108 1.00 0.00 C ATOM 291 SG CYS A 19 -7.913 -12.308 12.451 1.00 0.00 S ATOM 0 H CYS A 19 -6.395 -14.257 11.937 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.426 -14.896 13.946 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.815 -14.038 11.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.869 -13.711 12.401 1.00 0.00 H new ATOM 296 N GLY A 20 -7.913 -16.903 11.466 1.00 0.00 N ATOM 297 CA GLY A 20 -8.362 -18.202 10.900 1.00 0.00 C ATOM 298 C GLY A 20 -9.740 -18.013 10.266 1.00 0.00 C ATOM 299 O GLY A 20 -9.906 -17.244 9.340 1.00 0.00 O ATOM 0 H GLY A 20 -7.018 -16.559 11.118 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.649 -18.556 10.155 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.407 -18.959 11.683 1.00 0.00 H new ATOM 303 N GLU A 21 -10.734 -18.704 10.757 1.00 0.00 N ATOM 304 CA GLU A 21 -12.103 -18.557 10.182 1.00 0.00 C ATOM 305 C GLU A 21 -12.816 -17.365 10.824 1.00 0.00 C ATOM 306 O GLU A 21 -13.728 -16.799 10.253 1.00 0.00 O ATOM 307 CB GLU A 21 -12.906 -19.833 10.441 1.00 0.00 C ATOM 308 CG GLU A 21 -12.230 -21.013 9.741 1.00 0.00 C ATOM 309 CD GLU A 21 -12.848 -22.322 10.234 1.00 0.00 C ATOM 310 OE1 GLU A 21 -13.393 -23.043 9.415 1.00 0.00 O ATOM 311 OE2 GLU A 21 -12.765 -22.582 11.424 1.00 0.00 O ATOM 0 H GLU A 21 -10.657 -19.364 11.531 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.022 -18.388 9.108 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.973 -20.022 11.512 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.925 -19.714 10.074 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.350 -20.926 8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.159 -21.005 9.944 1.00 0.00 H new ATOM 318 N ARG A 22 -12.418 -16.976 12.004 1.00 0.00 N ATOM 319 CA ARG A 22 -13.089 -15.820 12.663 1.00 0.00 C ATOM 320 C ARG A 22 -13.050 -14.615 11.722 1.00 0.00 C ATOM 321 O ARG A 22 -13.993 -13.853 11.633 1.00 0.00 O ATOM 322 CB ARG A 22 -12.371 -15.483 13.973 1.00 0.00 C ATOM 323 CG ARG A 22 -12.220 -16.756 14.823 1.00 0.00 C ATOM 324 CD ARG A 22 -12.030 -16.382 16.296 1.00 0.00 C ATOM 325 NE ARG A 22 -13.346 -15.999 16.882 1.00 0.00 N ATOM 326 CZ ARG A 22 -13.491 -15.936 18.178 1.00 0.00 C ATOM 327 NH1 ARG A 22 -14.644 -15.602 18.690 1.00 0.00 N ATOM 328 NH2 ARG A 22 -12.483 -16.208 18.961 1.00 0.00 N ATOM 0 H ARG A 22 -11.662 -17.405 12.538 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.125 -16.075 12.885 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.390 -15.056 13.762 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.934 -14.730 14.525 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.103 -17.386 14.710 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.367 -17.337 14.474 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.606 -17.223 16.845 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.325 -15.555 16.385 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.134 -15.786 16.270 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.432 -15.390 18.078 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.757 -15.553 19.702 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.582 -16.470 18.560 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.596 -16.159 19.974 1.00 0.00 H new ATOM 342 N GLY A 23 -11.974 -14.447 11.004 1.00 0.00 N ATOM 343 CA GLY A 23 -11.883 -13.304 10.050 1.00 0.00 C ATOM 344 C GLY A 23 -11.641 -11.987 10.797 1.00 0.00 C ATOM 345 O GLY A 23 -11.838 -11.886 11.990 1.00 0.00 O ATOM 0 H GLY A 23 -11.153 -15.052 11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.073 -13.479 9.342 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.804 -13.234 9.470 1.00 0.00 H new ATOM 349 N PHE A 24 -11.224 -10.977 10.078 1.00 0.00 N ATOM 350 CA PHE A 24 -10.963 -9.633 10.682 1.00 0.00 C ATOM 351 C PHE A 24 -11.506 -8.581 9.715 1.00 0.00 C ATOM 352 O PHE A 24 -11.923 -8.904 8.621 1.00 0.00 O ATOM 353 CB PHE A 24 -9.461 -9.423 10.853 1.00 0.00 C ATOM 354 CG PHE A 24 -8.785 -9.632 9.524 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.674 -10.925 8.992 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.280 -8.535 8.817 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.061 -11.119 7.752 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.662 -8.732 7.575 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.556 -10.024 7.046 1.00 0.00 C ATOM 0 H PHE A 24 -11.049 -11.028 9.074 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.443 -9.557 11.658 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.261 -8.418 11.224 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.065 -10.120 11.591 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.062 -11.770 9.541 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.366 -7.540 9.227 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.977 -12.114 7.340 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.268 -7.889 7.027 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.082 -10.175 6.088 1.00 0.00 H new ATOM 369 N PHE A 25 -11.512 -7.330 10.098 1.00 0.00 N ATOM 370 CA PHE A 25 -12.035 -6.262 9.196 1.00 0.00 C ATOM 371 C PHE A 25 -10.868 -5.386 8.712 1.00 0.00 C ATOM 372 O PHE A 25 -10.129 -4.839 9.507 1.00 0.00 O ATOM 373 CB PHE A 25 -13.039 -5.425 9.995 1.00 0.00 C ATOM 374 CG PHE A 25 -12.302 -4.473 10.910 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.182 -3.132 10.555 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.730 -4.937 12.098 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.490 -2.243 11.383 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.039 -4.051 12.930 1.00 0.00 C ATOM 379 CZ PHE A 25 -10.918 -2.702 12.574 1.00 0.00 C ATOM 0 H PHE A 25 -11.175 -7.001 11.003 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.524 -6.693 8.323 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.682 -4.866 9.315 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.686 -6.078 10.580 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.625 -2.777 9.636 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.822 -5.977 12.373 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.397 -1.204 11.104 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.598 -4.408 13.849 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.384 -2.018 13.217 1.00 0.00 H new ATOM 389 N TYR A 26 -10.695 -5.245 7.418 1.00 0.00 N ATOM 390 CA TYR A 26 -9.572 -4.398 6.899 1.00 0.00 C ATOM 391 C TYR A 26 -10.121 -3.043 6.447 1.00 0.00 C ATOM 392 O TYR A 26 -10.708 -2.945 5.399 1.00 0.00 O ATOM 393 CB TYR A 26 -8.922 -5.107 5.695 1.00 0.00 C ATOM 394 CG TYR A 26 -7.501 -4.618 5.512 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.523 -4.995 6.432 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.160 -3.798 4.426 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.204 -4.558 6.276 1.00 0.00 C ATOM 398 CE2 TYR A 26 -5.837 -3.357 4.272 1.00 0.00 C ATOM 399 CZ TYR A 26 -4.861 -3.738 5.197 1.00 0.00 C ATOM 400 OH TYR A 26 -3.559 -3.308 5.044 1.00 0.00 O ATOM 0 H TYR A 26 -11.279 -5.677 6.702 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.833 -4.248 7.686 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.927 -6.186 5.852 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.501 -4.913 4.792 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.785 -5.627 7.268 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.914 -3.507 3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.450 -4.854 6.990 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.573 -2.723 3.439 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.492 -2.748 4.243 1.00 0.00 H new ATOM 583 N ARG A 38 -5.053 3.243 10.980 1.00 0.00 N ATOM 584 CA ARG A 38 -3.659 3.508 11.430 1.00 0.00 C ATOM 585 C ARG A 38 -3.397 2.724 12.714 1.00 0.00 C ATOM 586 O ARG A 38 -2.273 2.550 13.135 1.00 0.00 O ATOM 587 CB ARG A 38 -3.479 5.007 11.698 1.00 0.00 C ATOM 588 CG ARG A 38 -4.495 5.497 12.772 1.00 0.00 C ATOM 589 CD ARG A 38 -3.761 6.168 13.944 1.00 0.00 C ATOM 590 NE ARG A 38 -4.716 6.397 15.063 1.00 0.00 N ATOM 591 CZ ARG A 38 -4.266 6.665 16.259 1.00 0.00 C ATOM 592 NH1 ARG A 38 -5.101 6.863 17.242 1.00 0.00 N ATOM 593 NH2 ARG A 38 -2.980 6.733 16.471 1.00 0.00 N ATOM 0 HA ARG A 38 -2.957 3.198 10.656 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.461 5.202 12.036 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.620 5.567 10.774 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.195 6.201 12.323 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.081 4.654 13.138 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.936 5.539 14.279 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.328 7.115 13.622 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.721 6.345 14.895 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.106 6.808 17.076 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.749 7.072 18.176 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.328 6.577 15.703 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.627 6.942 17.405 1.00 0.00 H new ATOM 607 N GLY A 39 -4.429 2.235 13.336 1.00 0.00 N ATOM 608 CA GLY A 39 -4.235 1.448 14.582 1.00 0.00 C ATOM 609 C GLY A 39 -3.872 0.013 14.203 1.00 0.00 C ATOM 610 O GLY A 39 -3.174 -0.673 14.923 1.00 0.00 O ATOM 0 H GLY A 39 -5.398 2.346 13.036 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.445 1.890 15.189 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.144 1.462 15.183 1.00 0.00 H new ATOM 614 N ILE A 40 -4.356 -0.449 13.075 1.00 0.00 N ATOM 615 CA ILE A 40 -4.062 -1.846 12.627 1.00 0.00 C ATOM 616 C ILE A 40 -2.956 -1.838 11.544 1.00 0.00 C ATOM 617 O ILE A 40 -1.977 -2.552 11.649 1.00 0.00 O ATOM 618 CB ILE A 40 -5.388 -2.470 12.106 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.459 -4.017 12.321 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.617 -2.137 10.625 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.078 -4.712 12.281 1.00 0.00 C ATOM 0 H ILE A 40 -4.947 0.088 12.440 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.686 -2.450 13.453 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.183 -2.021 12.701 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.931 -4.220 13.282 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.098 -4.453 11.553 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.552 -2.587 10.291 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.670 -1.056 10.499 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.792 -2.531 10.032 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.205 -5.783 12.437 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.612 -4.540 11.311 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.442 -4.304 13.067 1.00 0.00 H new ATOM 633 N VAL A 41 -3.108 -1.065 10.494 1.00 0.00 N ATOM 634 CA VAL A 41 -2.071 -1.070 9.411 1.00 0.00 C ATOM 635 C VAL A 41 -0.762 -0.434 9.882 1.00 0.00 C ATOM 636 O VAL A 41 0.258 -1.086 9.944 1.00 0.00 O ATOM 637 CB VAL A 41 -2.579 -0.293 8.189 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.681 -0.603 6.986 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.021 -0.703 7.864 1.00 0.00 C ATOM 0 H VAL A 41 -3.897 -0.437 10.340 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.883 -2.111 9.148 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.554 0.774 8.408 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.037 -0.053 6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.657 -0.304 7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.709 -1.672 6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.371 -0.145 6.995 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.056 -1.771 7.648 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.663 -0.485 8.718 1.00 0.00 H new ATOM 649 N GLU A 42 -0.765 0.832 10.188 1.00 0.00 N ATOM 650 CA GLU A 42 0.504 1.487 10.616 1.00 0.00 C ATOM 651 C GLU A 42 1.094 0.772 11.835 1.00 0.00 C ATOM 652 O GLU A 42 2.235 0.369 11.825 1.00 0.00 O ATOM 653 CB GLU A 42 0.243 2.957 10.954 1.00 0.00 C ATOM 654 CG GLU A 42 -0.123 3.717 9.678 1.00 0.00 C ATOM 655 CD GLU A 42 -0.328 5.197 10.005 1.00 0.00 C ATOM 656 OE1 GLU A 42 -1.314 5.753 9.550 1.00 0.00 O ATOM 657 OE2 GLU A 42 0.504 5.750 10.706 1.00 0.00 O ATOM 0 H GLU A 42 -1.584 1.439 10.161 1.00 0.00 H new ATOM 0 HA GLU A 42 1.219 1.426 9.796 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.565 3.036 11.681 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.128 3.399 11.412 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.667 3.604 8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.031 3.301 9.242 1.00 0.00 H new ATOM 664 N GLN A 43 0.338 0.615 12.886 1.00 0.00 N ATOM 665 CA GLN A 43 0.884 -0.062 14.103 1.00 0.00 C ATOM 666 C GLN A 43 1.667 -1.322 13.700 1.00 0.00 C ATOM 667 O GLN A 43 2.793 -1.516 14.111 1.00 0.00 O ATOM 668 CB GLN A 43 -0.282 -0.434 15.038 1.00 0.00 C ATOM 669 CG GLN A 43 0.189 -0.477 16.500 1.00 0.00 C ATOM 670 CD GLN A 43 1.184 -1.622 16.695 1.00 0.00 C ATOM 671 OE1 GLN A 43 2.359 -1.474 16.427 1.00 0.00 O ATOM 672 NE2 GLN A 43 0.759 -2.763 17.162 1.00 0.00 N ATOM 0 H GLN A 43 -0.631 0.924 12.958 1.00 0.00 H new ATOM 0 HA GLN A 43 1.564 0.613 14.623 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.087 0.293 14.931 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.689 -1.404 14.753 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.655 0.471 16.769 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.666 -0.610 17.163 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.228 -2.886 17.387 1.00 0.00 H new ATOM 0 HE22 GLN A 43 1.414 -3.532 17.303 1.00 0.00 H new ATOM 681 N CYS A 44 1.089 -2.176 12.901 1.00 0.00 N ATOM 682 CA CYS A 44 1.809 -3.409 12.484 1.00 0.00 C ATOM 683 C CYS A 44 2.805 -3.085 11.360 1.00 0.00 C ATOM 684 O CYS A 44 3.968 -3.429 11.428 1.00 0.00 O ATOM 685 CB CYS A 44 0.774 -4.437 12.011 1.00 0.00 C ATOM 686 SG CYS A 44 -0.182 -5.016 13.434 1.00 0.00 S ATOM 0 H CYS A 44 0.149 -2.072 12.519 1.00 0.00 H new ATOM 0 HA CYS A 44 2.373 -3.817 13.323 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.111 -3.989 11.270 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.273 -5.277 11.527 1.00 0.00 H new ATOM 691 N CYS A 45 2.358 -2.432 10.331 1.00 0.00 N ATOM 692 CA CYS A 45 3.268 -2.081 9.197 1.00 0.00 C ATOM 693 C CYS A 45 4.418 -1.194 9.683 1.00 0.00 C ATOM 694 O CYS A 45 5.574 -1.487 9.450 1.00 0.00 O ATOM 695 CB CYS A 45 2.462 -1.328 8.136 1.00 0.00 C ATOM 696 SG CYS A 45 3.538 -0.854 6.754 1.00 0.00 S ATOM 0 H CYS A 45 1.393 -2.120 10.220 1.00 0.00 H new ATOM 0 HA CYS A 45 3.688 -2.996 8.779 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.647 -1.955 7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.009 -0.439 8.575 1.00 0.00 H new ATOM 701 N ARG A 46 4.123 -0.110 10.344 1.00 0.00 N ATOM 702 CA ARG A 46 5.223 0.781 10.816 1.00 0.00 C ATOM 703 C ARG A 46 5.974 0.115 11.964 1.00 0.00 C ATOM 704 O ARG A 46 7.180 0.217 12.061 1.00 0.00 O ATOM 705 CB ARG A 46 4.645 2.118 11.299 1.00 0.00 C ATOM 706 CG ARG A 46 5.746 2.991 11.929 1.00 0.00 C ATOM 707 CD ARG A 46 6.953 3.108 10.991 1.00 0.00 C ATOM 708 NE ARG A 46 7.716 4.346 11.315 1.00 0.00 N ATOM 709 CZ ARG A 46 8.934 4.496 10.872 1.00 0.00 C ATOM 710 NH1 ARG A 46 9.607 5.576 11.162 1.00 0.00 N ATOM 711 NH2 ARG A 46 9.481 3.566 10.137 1.00 0.00 N ATOM 0 H ARG A 46 3.179 0.197 10.577 1.00 0.00 H new ATOM 0 HA ARG A 46 5.908 0.960 9.988 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.189 2.647 10.462 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.856 1.936 12.029 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.350 3.983 12.145 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.059 2.559 12.880 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.595 2.234 11.097 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.620 3.135 9.954 1.00 0.00 H new ATOM 0 HE ARG A 46 7.286 5.076 11.883 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.181 6.304 11.736 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.559 5.692 10.815 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.956 2.722 9.909 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.433 3.684 9.791 1.00 0.00 H new ATOM 725 N SER A 47 5.280 -0.565 12.841 1.00 0.00 N ATOM 726 CA SER A 47 5.974 -1.226 13.994 1.00 0.00 C ATOM 727 C SER A 47 5.642 -2.717 14.015 1.00 0.00 C ATOM 728 O SER A 47 4.550 -3.123 13.685 1.00 0.00 O ATOM 729 CB SER A 47 5.509 -0.580 15.302 1.00 0.00 C ATOM 730 OG SER A 47 5.405 0.826 15.120 1.00 0.00 O ATOM 0 H SER A 47 4.268 -0.692 12.812 1.00 0.00 H new ATOM 0 HA SER A 47 7.051 -1.102 13.886 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.545 -0.992 15.602 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.214 -0.804 16.102 1.00 0.00 H new ATOM 0 HG SER A 47 5.106 1.243 15.955 1.00 0.00 H new ATOM 736 N ILE A 48 6.577 -3.537 14.409 1.00 0.00 N ATOM 737 CA ILE A 48 6.307 -5.001 14.455 1.00 0.00 C ATOM 738 C ILE A 48 5.311 -5.289 15.581 1.00 0.00 C ATOM 739 O ILE A 48 5.672 -5.362 16.739 1.00 0.00 O ATOM 740 CB ILE A 48 7.618 -5.747 14.719 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.721 -5.159 13.834 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.442 -7.231 14.393 1.00 0.00 C ATOM 743 CD1 ILE A 48 10.001 -5.982 13.996 1.00 0.00 C ATOM 0 H ILE A 48 7.514 -3.257 14.700 1.00 0.00 H new ATOM 0 HA ILE A 48 5.888 -5.334 13.505 1.00 0.00 H new ATOM 0 HB ILE A 48 7.891 -5.639 15.769 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.405 -5.161 12.791 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.907 -4.121 14.108 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.377 -7.758 14.582 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.655 -7.651 15.020 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.168 -7.343 13.344 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.785 -5.563 13.366 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.320 -5.957 15.038 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.810 -7.014 13.700 1.00 0.00 H new ATOM 755 N CYS A 49 4.056 -5.449 15.249 1.00 0.00 N ATOM 756 CA CYS A 49 3.031 -5.727 16.299 1.00 0.00 C ATOM 757 C CYS A 49 2.968 -7.232 16.564 1.00 0.00 C ATOM 758 O CYS A 49 3.088 -8.038 15.663 1.00 0.00 O ATOM 759 CB CYS A 49 1.663 -5.228 15.823 1.00 0.00 C ATOM 760 SG CYS A 49 1.098 -6.227 14.423 1.00 0.00 S ATOM 0 H CYS A 49 3.697 -5.399 14.296 1.00 0.00 H new ATOM 0 HA CYS A 49 3.302 -5.210 17.219 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.941 -5.286 16.638 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.730 -4.180 15.530 1.00 0.00 H new ATOM 765 N SER A 50 2.786 -7.615 17.798 1.00 0.00 N ATOM 766 CA SER A 50 2.720 -9.065 18.128 1.00 0.00 C ATOM 767 C SER A 50 1.401 -9.649 17.624 1.00 0.00 C ATOM 768 O SER A 50 0.444 -8.938 17.393 1.00 0.00 O ATOM 769 CB SER A 50 2.800 -9.243 19.644 1.00 0.00 C ATOM 770 OG SER A 50 3.861 -8.447 20.155 1.00 0.00 O ATOM 0 H SER A 50 2.680 -6.984 18.593 1.00 0.00 H new ATOM 0 HA SER A 50 3.552 -9.581 17.650 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.857 -8.952 20.106 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.966 -10.292 19.890 1.00 0.00 H new ATOM 0 HG SER A 50 3.914 -8.558 21.127 1.00 0.00 H new ATOM 776 N LEU A 51 1.341 -10.942 17.461 1.00 0.00 N ATOM 777 CA LEU A 51 0.080 -11.571 16.982 1.00 0.00 C ATOM 778 C LEU A 51 -1.061 -11.155 17.907 1.00 0.00 C ATOM 779 O LEU A 51 -2.195 -11.023 17.493 1.00 0.00 O ATOM 780 CB LEU A 51 0.221 -13.095 17.002 1.00 0.00 C ATOM 781 CG LEU A 51 1.521 -13.509 16.305 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.665 -15.031 16.374 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.488 -13.062 14.838 1.00 0.00 C ATOM 0 H LEU A 51 2.110 -11.588 17.639 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.128 -11.245 15.963 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.219 -13.455 18.031 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.632 -13.554 16.502 1.00 0.00 H new ATOM 0 HG LEU A 51 2.368 -13.037 16.803 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.589 -15.332 15.879 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.692 -15.347 17.417 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.817 -15.500 15.875 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.415 -13.359 14.346 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.643 -13.531 14.334 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.383 -11.978 14.790 1.00 0.00 H new ATOM 795 N TYR A 52 -0.767 -10.945 19.161 1.00 0.00 N ATOM 796 CA TYR A 52 -1.830 -10.533 20.121 1.00 0.00 C ATOM 797 C TYR A 52 -2.652 -9.394 19.510 1.00 0.00 C ATOM 798 O TYR A 52 -3.859 -9.474 19.404 1.00 0.00 O ATOM 799 CB TYR A 52 -1.176 -10.058 21.426 1.00 0.00 C ATOM 800 CG TYR A 52 -2.184 -10.102 22.549 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.152 -9.102 22.650 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.149 -11.141 23.487 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.089 -9.135 23.689 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.086 -11.177 24.527 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.056 -10.173 24.628 1.00 0.00 C ATOM 806 OH TYR A 52 -4.980 -10.206 25.653 1.00 0.00 O ATOM 0 H TYR A 52 0.166 -11.041 19.563 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.486 -11.378 20.331 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.322 -10.691 21.667 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.797 -9.043 21.305 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.178 -8.302 21.925 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.399 -11.915 23.408 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.837 -8.360 23.766 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.060 -11.979 25.250 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.818 -10.993 26.215 1.00 0.00 H new ATOM 816 N GLN A 53 -2.005 -8.336 19.101 1.00 0.00 N ATOM 817 CA GLN A 53 -2.750 -7.199 18.492 1.00 0.00 C ATOM 818 C GLN A 53 -3.486 -7.690 17.248 1.00 0.00 C ATOM 819 O GLN A 53 -4.668 -7.461 17.086 1.00 0.00 O ATOM 820 CB GLN A 53 -1.769 -6.091 18.106 1.00 0.00 C ATOM 821 CG GLN A 53 -0.993 -5.642 19.348 1.00 0.00 C ATOM 822 CD GLN A 53 -0.345 -4.282 19.085 1.00 0.00 C ATOM 823 OE1 GLN A 53 -1.024 -3.324 18.773 1.00 0.00 O ATOM 824 NE2 GLN A 53 0.947 -4.154 19.199 1.00 0.00 N ATOM 0 H GLN A 53 -0.995 -8.211 19.162 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.469 -6.806 19.210 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.079 -6.451 17.343 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.308 -5.247 17.676 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.664 -5.577 20.204 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.229 -6.378 19.597 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.518 -4.958 19.461 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.387 -3.250 19.026 1.00 0.00 H new ATOM 833 N LEU A 54 -2.804 -8.374 16.370 1.00 0.00 N ATOM 834 CA LEU A 54 -3.482 -8.883 15.149 1.00 0.00 C ATOM 835 C LEU A 54 -4.678 -9.723 15.570 1.00 0.00 C ATOM 836 O LEU A 54 -5.708 -9.741 14.927 1.00 0.00 O ATOM 837 CB LEU A 54 -2.517 -9.731 14.340 1.00 0.00 C ATOM 838 CG LEU A 54 -1.346 -8.863 13.886 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.332 -9.743 13.148 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.844 -7.738 12.955 1.00 0.00 C ATOM 0 H LEU A 54 -1.812 -8.600 16.446 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.814 -8.047 14.534 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.155 -10.565 14.941 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.026 -10.158 13.476 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.874 -8.406 14.756 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.509 -9.132 12.819 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.027 -10.524 13.818 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.809 -10.200 12.281 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.999 -7.127 12.639 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.323 -8.176 12.079 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.562 -7.116 13.488 1.00 0.00 H new ATOM 852 N GLU A 55 -4.539 -10.410 16.661 1.00 0.00 N ATOM 853 CA GLU A 55 -5.653 -11.255 17.166 1.00 0.00 C ATOM 854 C GLU A 55 -6.741 -10.350 17.753 1.00 0.00 C ATOM 855 O GLU A 55 -7.817 -10.791 18.103 1.00 0.00 O ATOM 856 CB GLU A 55 -5.114 -12.202 18.251 1.00 0.00 C ATOM 857 CG GLU A 55 -5.995 -13.457 18.374 1.00 0.00 C ATOM 858 CD GLU A 55 -7.279 -13.116 19.133 1.00 0.00 C ATOM 859 OE1 GLU A 55 -8.345 -13.343 18.586 1.00 0.00 O ATOM 860 OE2 GLU A 55 -7.173 -12.635 20.249 1.00 0.00 O ATOM 0 H GLU A 55 -3.694 -10.424 17.232 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.076 -11.845 16.353 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.092 -12.493 18.010 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.080 -11.682 19.208 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.238 -13.840 17.383 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.451 -14.245 18.896 1.00 0.00 H new ATOM 867 N ASN A 56 -6.450 -9.088 17.886 1.00 0.00 N ATOM 868 CA ASN A 56 -7.444 -8.147 18.480 1.00 0.00 C ATOM 869 C ASN A 56 -8.504 -7.734 17.449 1.00 0.00 C ATOM 870 O ASN A 56 -9.577 -7.289 17.804 1.00 0.00 O ATOM 871 CB ASN A 56 -6.699 -6.901 18.968 1.00 0.00 C ATOM 872 CG ASN A 56 -7.566 -6.131 19.964 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.779 -6.175 19.895 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.990 -5.422 20.895 1.00 0.00 N ATOM 0 H ASN A 56 -5.565 -8.664 17.609 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.952 -8.644 19.306 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.759 -7.190 19.439 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.448 -6.262 18.121 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.557 -4.904 21.566 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.972 -5.386 20.952 1.00 0.00 H new ATOM 881 N TYR A 57 -8.208 -7.850 16.183 1.00 0.00 N ATOM 882 CA TYR A 57 -9.189 -7.435 15.131 1.00 0.00 C ATOM 883 C TYR A 57 -9.919 -8.656 14.566 1.00 0.00 C ATOM 884 O TYR A 57 -10.839 -8.532 13.781 1.00 0.00 O ATOM 885 CB TYR A 57 -8.416 -6.729 14.019 1.00 0.00 C ATOM 886 CG TYR A 57 -7.364 -5.850 14.652 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.687 -4.573 15.130 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.061 -6.323 14.763 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.699 -3.775 15.716 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.068 -5.529 15.349 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.388 -4.253 15.827 1.00 0.00 C ATOM 892 OH TYR A 57 -4.413 -3.466 16.406 1.00 0.00 O ATOM 0 H TYR A 57 -7.325 -8.216 15.827 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.935 -6.767 15.561 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.951 -7.460 13.357 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.092 -6.131 13.408 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.699 -4.205 15.046 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.814 -7.308 14.395 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.948 -2.790 16.083 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.057 -5.900 15.432 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.560 -3.948 16.405 1.00 0.00 H new ATOM 902 N CYS A 58 -9.520 -9.832 14.956 1.00 0.00 N ATOM 903 CA CYS A 58 -10.190 -11.053 14.442 1.00 0.00 C ATOM 904 C CYS A 58 -11.663 -11.037 14.839 1.00 0.00 C ATOM 905 O CYS A 58 -12.027 -11.383 15.945 1.00 0.00 O ATOM 906 CB CYS A 58 -9.501 -12.284 15.023 1.00 0.00 C ATOM 907 SG CYS A 58 -7.782 -12.310 14.462 1.00 0.00 S ATOM 0 H CYS A 58 -8.756 -9.999 15.611 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.121 -11.082 13.355 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.542 -12.261 16.112 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -10.016 -13.190 14.704 1.00 0.00 H new ATOM 912 N GLY A 59 -12.513 -10.634 13.936 1.00 0.00 N ATOM 913 CA GLY A 59 -13.970 -10.589 14.248 1.00 0.00 C ATOM 914 C GLY A 59 -14.245 -9.468 15.252 1.00 0.00 C ATOM 915 O GLY A 59 -14.632 -8.395 14.819 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.063 -9.701 16.435 1.00 0.00 O ATOM 0 H GLY A 59 -12.262 -10.333 12.994 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.543 -10.422 13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.294 -11.546 14.658 1.00 0.00 H new