USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 90:sc= -4.17 USER MOD Set 1.2: A 24 CYS SG : rot 67:sc= -0.11 USER MOD Set 1.3: A 30 CYS SG : rot 33:sc= 0.105 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -30.7! C(o=-35!,f=-39!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 11:sc= 0.782! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 87:sc= 0.752 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 8:sc= 0.87 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.94! C(o=-3.9!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.611 -6.367 -5.955 1.00 0.00 N ATOM 114 CA LYS A 11 66.831 -5.594 -5.863 1.00 0.00 C ATOM 115 C LYS A 11 67.761 -6.135 -4.783 1.00 0.00 C ATOM 116 O LYS A 11 67.575 -7.242 -4.274 1.00 0.00 O ATOM 117 CB LYS A 11 66.497 -4.126 -5.604 1.00 0.00 C ATOM 118 CG LYS A 11 65.297 -3.637 -6.403 1.00 0.00 C ATOM 119 CD LYS A 11 65.343 -2.132 -6.611 1.00 0.00 C ATOM 120 CE LYS A 11 65.089 -1.753 -8.063 1.00 0.00 C ATOM 121 NZ LYS A 11 63.769 -1.087 -8.240 1.00 0.00 N ATOM 0 HA LYS A 11 67.358 -5.678 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.300 -3.986 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.364 -3.513 -5.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.274 -4.139 -7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.378 -3.906 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.598 -1.654 -5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.317 -1.752 -6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.880 -1.088 -8.408 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.131 -2.648 -8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.634 -0.845 -9.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.012 -1.731 -7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 63.738 -0.220 -7.667 1.00 0.00 H new ATOM 135 N THR A 12 68.777 -5.348 -4.460 1.00 0.00 N ATOM 136 CA THR A 12 69.770 -5.740 -3.462 1.00 0.00 C ATOM 137 C THR A 12 69.816 -4.783 -2.270 1.00 0.00 C ATOM 138 O THR A 12 70.507 -5.051 -1.287 1.00 0.00 O ATOM 139 CB THR A 12 71.154 -5.795 -4.111 1.00 0.00 C ATOM 140 OG1 THR A 12 72.175 -5.760 -3.127 1.00 0.00 O ATOM 141 CG2 THR A 12 71.404 -4.652 -5.072 1.00 0.00 C ATOM 0 H THR A 12 68.938 -4.430 -4.875 1.00 0.00 H new ATOM 0 HA THR A 12 69.478 -6.721 -3.087 1.00 0.00 H new ATOM 0 HB THR A 12 71.177 -6.732 -4.667 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.778 -5.881 -2.239 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.402 -4.748 -5.499 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.663 -4.680 -5.871 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.327 -3.705 -4.539 1.00 0.00 H new ATOM 149 N GLU A 13 69.117 -3.660 -2.364 1.00 0.00 N ATOM 150 CA GLU A 13 69.132 -2.676 -1.301 1.00 0.00 C ATOM 151 C GLU A 13 68.165 -3.024 -0.165 1.00 0.00 C ATOM 152 O GLU A 13 67.573 -4.096 -0.154 1.00 0.00 O ATOM 153 CB GLU A 13 68.824 -1.299 -1.868 1.00 0.00 C ATOM 154 CG GLU A 13 70.044 -0.398 -1.960 1.00 0.00 C ATOM 155 CD GLU A 13 70.017 0.508 -3.175 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.355 1.565 -3.109 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.656 0.162 -4.190 1.00 0.00 O ATOM 0 H GLU A 13 68.536 -3.412 -3.165 1.00 0.00 H new ATOM 0 HA GLU A 13 70.132 -2.675 -0.868 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.389 -1.412 -2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.072 -0.817 -1.244 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.108 0.212 -1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.943 -1.014 -1.992 1.00 0.00 H new ATOM 164 N LEU A 14 68.037 -2.116 0.807 1.00 0.00 N ATOM 165 CA LEU A 14 67.166 -2.341 1.957 1.00 0.00 C ATOM 166 C LEU A 14 66.962 -1.059 2.765 1.00 0.00 C ATOM 167 O LEU A 14 67.799 -0.158 2.747 1.00 0.00 O ATOM 168 CB LEU A 14 67.747 -3.426 2.876 1.00 0.00 C ATOM 169 CG LEU A 14 69.277 -3.479 2.979 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.887 -4.213 1.795 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.841 -2.078 3.094 1.00 0.00 C ATOM 0 H LEU A 14 68.526 -1.221 0.818 1.00 0.00 H new ATOM 0 HA LEU A 14 66.202 -2.669 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.341 -3.280 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.393 -4.396 2.527 1.00 0.00 H new ATOM 0 HG LEU A 14 69.538 -4.036 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.972 -4.233 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.507 -5.234 1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.620 -3.699 0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.927 -2.128 3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.562 -1.500 2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.440 -1.596 3.986 1.00 0.00 H new ATOM 183 N CYS A 15 65.840 -0.998 3.478 1.00 0.00 N ATOM 184 CA CYS A 15 65.501 0.150 4.309 1.00 0.00 C ATOM 185 C CYS A 15 66.405 0.160 5.551 1.00 0.00 C ATOM 186 O CYS A 15 66.014 -0.333 6.609 1.00 0.00 O ATOM 187 CB CYS A 15 64.002 0.066 4.705 1.00 0.00 C ATOM 188 SG CYS A 15 63.257 1.580 5.429 1.00 0.00 S ATOM 0 H CYS A 15 65.143 -1.742 3.495 1.00 0.00 H new ATOM 0 HA CYS A 15 65.661 1.078 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.430 -0.204 3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.884 -0.748 5.421 1.00 0.00 H new ATOM 0 HG CYS A 15 62.765 2.318 4.479 1.00 0.00 H new ATOM 193 N ARG A 16 67.625 0.706 5.419 1.00 0.00 N ATOM 194 CA ARG A 16 68.572 0.736 6.518 1.00 0.00 C ATOM 195 C ARG A 16 68.211 1.806 7.553 1.00 0.00 C ATOM 196 O ARG A 16 67.320 1.604 8.381 1.00 0.00 O ATOM 197 CB ARG A 16 69.990 0.964 5.970 1.00 0.00 C ATOM 198 CG ARG A 16 70.721 -0.328 5.664 1.00 0.00 C ATOM 199 CD ARG A 16 72.230 -0.142 5.659 1.00 0.00 C ATOM 200 NE ARG A 16 72.842 -0.584 6.910 1.00 0.00 N ATOM 201 CZ ARG A 16 73.930 -1.350 6.981 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.537 -1.768 5.876 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.414 -1.699 8.164 1.00 0.00 N ATOM 0 H ARG A 16 67.968 1.130 4.557 1.00 0.00 H new ATOM 0 HA ARG A 16 68.532 -0.226 7.028 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.931 1.565 5.063 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.566 1.538 6.696 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.451 -1.081 6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.399 -0.705 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.661 -0.700 4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.465 0.909 5.493 1.00 0.00 H new ATOM 0 HE ARG A 16 72.409 -0.287 7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.171 -1.503 4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 16 75.369 -2.354 5.942 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.954 -1.381 9.017 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.247 -2.285 8.222 1.00 0.00 H new ATOM 217 N THR A 17 68.903 2.943 7.499 1.00 0.00 N ATOM 218 CA THR A 17 68.655 4.044 8.418 1.00 0.00 C ATOM 219 C THR A 17 67.320 4.698 8.093 1.00 0.00 C ATOM 220 O THR A 17 66.714 5.379 8.919 1.00 0.00 O ATOM 221 CB THR A 17 69.783 5.076 8.330 1.00 0.00 C ATOM 222 OG1 THR A 17 69.583 6.122 9.263 1.00 0.00 O ATOM 223 CG2 THR A 17 69.918 5.701 6.960 1.00 0.00 C ATOM 0 H THR A 17 69.644 3.123 6.822 1.00 0.00 H new ATOM 0 HA THR A 17 68.622 3.653 9.435 1.00 0.00 H new ATOM 0 HB THR A 17 70.696 4.522 8.550 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.315 6.769 9.191 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.735 6.422 6.968 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.127 4.924 6.225 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.989 6.208 6.698 1.00 0.00 H new ATOM 231 N TYR A 18 66.883 4.461 6.868 1.00 0.00 N ATOM 232 CA TYR A 18 65.647 4.976 6.342 1.00 0.00 C ATOM 233 C TYR A 18 64.456 4.592 7.221 1.00 0.00 C ATOM 234 O TYR A 18 63.613 5.425 7.545 1.00 0.00 O ATOM 235 CB TYR A 18 65.487 4.372 4.958 1.00 0.00 C ATOM 236 CG TYR A 18 66.380 4.991 3.906 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.730 5.199 4.128 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.856 5.408 2.703 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.533 5.793 3.176 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.642 6.014 1.745 1.00 0.00 C ATOM 241 CZ TYR A 18 67.984 6.205 1.986 1.00 0.00 C ATOM 242 OH TYR A 18 68.773 6.807 1.036 1.00 0.00 O ATOM 0 H TYR A 18 67.398 3.888 6.200 1.00 0.00 H new ATOM 0 HA TYR A 18 65.674 6.065 6.311 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.696 3.304 5.013 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.448 4.478 4.645 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.165 4.890 5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.805 5.257 2.505 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.587 5.933 3.365 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.207 6.337 0.811 1.00 0.00 H new ATOM 0 HH TYR A 18 69.184 6.121 0.470 1.00 0.00 H new ATOM 252 N SER A 19 64.389 3.312 7.578 1.00 0.00 N ATOM 253 CA SER A 19 63.301 2.777 8.397 1.00 0.00 C ATOM 254 C SER A 19 62.993 3.663 9.596 1.00 0.00 C ATOM 255 O SER A 19 61.865 3.692 10.088 1.00 0.00 O ATOM 256 CB SER A 19 63.647 1.363 8.870 1.00 0.00 C ATOM 257 OG SER A 19 62.625 0.839 9.700 1.00 0.00 O ATOM 0 H SER A 19 65.085 2.617 7.309 1.00 0.00 H new ATOM 0 HA SER A 19 62.408 2.749 7.772 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.789 0.712 8.007 1.00 0.00 H new ATOM 0 HB3 SER A 19 64.590 1.379 9.416 1.00 0.00 H new ATOM 0 HG SER A 19 62.869 -0.065 9.988 1.00 0.00 H new ATOM 263 N GLU A 20 63.998 4.379 10.057 1.00 0.00 N ATOM 264 CA GLU A 20 63.841 5.266 11.203 1.00 0.00 C ATOM 265 C GLU A 20 63.110 6.545 10.810 1.00 0.00 C ATOM 266 O GLU A 20 62.386 7.126 11.618 1.00 0.00 O ATOM 267 CB GLU A 20 65.208 5.605 11.797 1.00 0.00 C ATOM 268 CG GLU A 20 65.269 5.375 13.292 1.00 0.00 C ATOM 269 CD GLU A 20 66.304 6.243 13.981 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.166 6.814 13.278 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.255 6.351 15.226 1.00 0.00 O ATOM 0 H GLU A 20 64.937 4.367 9.658 1.00 0.00 H new ATOM 0 HA GLU A 20 63.243 4.749 11.953 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.972 5.000 11.309 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.444 6.648 11.584 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.289 5.574 13.725 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.496 4.326 13.484 1.00 0.00 H new ATOM 278 N SER A 21 63.321 6.964 9.564 1.00 0.00 N ATOM 279 CA SER A 21 62.704 8.179 8.999 1.00 0.00 C ATOM 280 C SER A 21 63.715 8.969 8.159 1.00 0.00 C ATOM 281 O SER A 21 63.404 10.050 7.656 1.00 0.00 O ATOM 282 CB SER A 21 62.140 9.090 10.096 1.00 0.00 C ATOM 283 OG SER A 21 61.874 10.389 9.596 1.00 0.00 O ATOM 0 H SER A 21 63.928 6.472 8.908 1.00 0.00 H new ATOM 0 HA SER A 21 61.883 7.849 8.362 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.224 8.657 10.497 1.00 0.00 H new ATOM 0 HB3 SER A 21 62.850 9.153 10.921 1.00 0.00 H new ATOM 0 HG SER A 21 61.989 10.395 8.623 1.00 0.00 H new ATOM 289 N GLY A 22 64.928 8.435 8.030 1.00 0.00 N ATOM 290 CA GLY A 22 65.973 9.108 7.276 1.00 0.00 C ATOM 291 C GLY A 22 65.539 9.636 5.924 1.00 0.00 C ATOM 292 O GLY A 22 65.986 10.702 5.498 1.00 0.00 O ATOM 0 H GLY A 22 65.207 7.542 8.437 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.353 9.939 7.870 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.801 8.415 7.131 1.00 0.00 H new ATOM 296 N ARG A 23 64.706 8.877 5.240 1.00 0.00 N ATOM 297 CA ARG A 23 64.244 9.265 3.907 1.00 0.00 C ATOM 298 C ARG A 23 63.160 8.351 3.378 1.00 0.00 C ATOM 299 O ARG A 23 62.037 8.773 3.098 1.00 0.00 O ATOM 300 CB ARG A 23 65.413 9.224 2.932 1.00 0.00 C ATOM 301 CG ARG A 23 65.099 9.785 1.551 1.00 0.00 C ATOM 302 CD ARG A 23 65.319 8.740 0.459 1.00 0.00 C ATOM 303 NE ARG A 23 65.014 9.257 -0.875 1.00 0.00 N ATOM 304 CZ ARG A 23 65.930 9.691 -1.738 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.215 9.719 -1.402 1.00 0.00 N ATOM 306 NH2 ARG A 23 65.560 10.108 -2.940 1.00 0.00 N ATOM 0 H ARG A 23 64.332 7.990 5.577 1.00 0.00 H new ATOM 0 HA ARG A 23 63.832 10.270 3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.246 9.784 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.745 8.191 2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.065 10.129 1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.729 10.653 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.355 8.402 0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.694 7.870 0.661 1.00 0.00 H new ATOM 0 HE ARG A 23 64.036 9.287 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.507 9.406 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.910 10.053 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.575 10.096 -3.203 1.00 0.00 H new ATOM 0 HH22 ARG A 23 66.261 10.441 -3.602 1.00 0.00 H new ATOM 320 N CYS A 24 63.538 7.107 3.221 1.00 0.00 N ATOM 321 CA CYS A 24 62.650 6.087 2.676 1.00 0.00 C ATOM 322 C CYS A 24 62.335 6.425 1.218 1.00 0.00 C ATOM 323 O CYS A 24 61.286 7.001 0.914 1.00 0.00 O ATOM 324 CB CYS A 24 61.354 5.971 3.470 1.00 0.00 C ATOM 325 SG CYS A 24 61.343 4.701 4.792 1.00 0.00 S ATOM 0 H CYS A 24 64.467 6.764 3.464 1.00 0.00 H new ATOM 0 HA CYS A 24 63.159 5.126 2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.137 6.940 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.542 5.754 2.776 1.00 0.00 H new ATOM 0 HG CYS A 24 62.180 5.040 5.727 1.00 0.00 H new ATOM 330 N ARG A 25 63.265 6.077 0.327 1.00 0.00 N ATOM 331 CA ARG A 25 63.123 6.343 -1.107 1.00 0.00 C ATOM 332 C ARG A 25 61.769 5.863 -1.642 1.00 0.00 C ATOM 333 O ARG A 25 61.288 6.335 -2.668 1.00 0.00 O ATOM 334 CB ARG A 25 64.286 5.681 -1.857 1.00 0.00 C ATOM 335 CG ARG A 25 64.197 5.770 -3.372 1.00 0.00 C ATOM 336 CD ARG A 25 64.892 7.014 -3.899 1.00 0.00 C ATOM 337 NE ARG A 25 63.949 7.934 -4.528 1.00 0.00 N ATOM 338 CZ ARG A 25 64.214 8.641 -5.627 1.00 0.00 C ATOM 339 NH1 ARG A 25 65.405 8.555 -6.213 1.00 0.00 N ATOM 340 NH2 ARG A 25 63.289 9.441 -6.136 1.00 0.00 N ATOM 0 H ARG A 25 64.134 5.605 0.577 1.00 0.00 H new ATOM 0 HA ARG A 25 63.156 7.420 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.219 6.143 -1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.334 4.630 -1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 25 64.649 4.883 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.150 5.780 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.403 7.520 -3.080 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.656 6.726 -4.621 1.00 0.00 H new ATOM 0 HE ARG A 25 63.030 8.043 -4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.123 7.945 -5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 25 65.600 9.099 -7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 62.376 9.515 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 25 63.490 9.983 -6.977 1.00 0.00 H new ATOM 354 N TYR A 26 61.165 4.945 -0.914 1.00 0.00 N ATOM 355 CA TYR A 26 59.857 4.390 -1.236 1.00 0.00 C ATOM 356 C TYR A 26 59.096 4.223 0.080 1.00 0.00 C ATOM 357 O TYR A 26 58.647 3.140 0.424 1.00 0.00 O ATOM 358 CB TYR A 26 59.997 3.031 -1.939 1.00 0.00 C ATOM 359 CG TYR A 26 60.758 3.052 -3.248 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.520 4.021 -4.210 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.709 2.076 -3.523 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.208 4.018 -5.408 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.401 2.065 -4.714 1.00 0.00 C ATOM 364 CZ TYR A 26 62.147 3.039 -5.655 1.00 0.00 C ATOM 365 OH TYR A 26 62.833 3.033 -6.849 1.00 0.00 O ATOM 0 H TYR A 26 61.574 4.554 -0.065 1.00 0.00 H new ATOM 0 HA TYR A 26 59.323 5.056 -1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.495 2.339 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.000 2.633 -2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 26 59.786 4.790 -4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.909 1.311 -2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.011 4.779 -6.148 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.137 1.299 -4.909 1.00 0.00 H new ATOM 0 HH TYR A 26 63.458 2.278 -6.863 1.00 0.00 H new ATOM 375 N GLY A 27 58.986 5.316 0.823 1.00 0.00 N ATOM 376 CA GLY A 27 58.337 5.293 2.134 1.00 0.00 C ATOM 377 C GLY A 27 57.130 4.372 2.255 1.00 0.00 C ATOM 378 O GLY A 27 56.922 3.777 3.312 1.00 0.00 O ATOM 0 H GLY A 27 59.337 6.232 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 27 59.075 4.996 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.024 6.307 2.382 1.00 0.00 H new ATOM 382 N ALA A 28 56.338 4.241 1.206 1.00 0.00 N ATOM 383 CA ALA A 28 55.166 3.371 1.259 1.00 0.00 C ATOM 384 C ALA A 28 55.358 2.100 0.439 1.00 0.00 C ATOM 385 O ALA A 28 54.624 1.125 0.603 1.00 0.00 O ATOM 386 CB ALA A 28 53.933 4.122 0.784 1.00 0.00 C ATOM 0 H ALA A 28 56.478 4.717 0.315 1.00 0.00 H new ATOM 0 HA ALA A 28 55.029 3.071 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.066 3.463 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 28 53.764 4.987 1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.083 4.456 -0.243 1.00 0.00 H new ATOM 392 N LYS A 29 56.321 2.134 -0.464 1.00 0.00 N ATOM 393 CA LYS A 29 56.595 1.026 -1.338 1.00 0.00 C ATOM 394 C LYS A 29 58.047 0.600 -1.274 1.00 0.00 C ATOM 395 O LYS A 29 58.596 0.106 -2.262 1.00 0.00 O ATOM 396 CB LYS A 29 56.270 1.441 -2.751 1.00 0.00 C ATOM 397 CG LYS A 29 55.876 0.280 -3.613 1.00 0.00 C ATOM 398 CD LYS A 29 54.520 0.499 -4.261 1.00 0.00 C ATOM 399 CE LYS A 29 53.395 0.372 -3.249 1.00 0.00 C ATOM 400 NZ LYS A 29 52.069 0.211 -3.908 1.00 0.00 N ATOM 0 H LYS A 29 56.933 2.937 -0.606 1.00 0.00 H new ATOM 0 HA LYS A 29 55.984 0.181 -1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.459 2.169 -2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.136 1.937 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.629 0.128 -4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.850 -0.628 -3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.489 1.488 -4.719 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.376 -0.227 -5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.585 -0.484 -2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.379 1.256 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.329 0.128 -3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.876 1.039 -4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 52.075 -0.647 -4.496 1.00 0.00 H new ATOM 414 N CYS A 30 58.682 0.818 -0.134 1.00 0.00 N ATOM 415 CA CYS A 30 60.096 0.484 -0.014 1.00 0.00 C ATOM 416 C CYS A 30 60.356 -0.949 0.404 1.00 0.00 C ATOM 417 O CYS A 30 60.004 -1.380 1.504 1.00 0.00 O ATOM 418 CB CYS A 30 60.834 1.417 0.936 1.00 0.00 C ATOM 419 SG CYS A 30 60.309 1.339 2.683 1.00 0.00 S ATOM 0 H CYS A 30 58.256 1.215 0.704 1.00 0.00 H new ATOM 0 HA CYS A 30 60.484 0.612 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.899 1.191 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.708 2.440 0.583 1.00 0.00 H new ATOM 0 HG CYS A 30 59.935 0.127 2.970 1.00 0.00 H new ATOM 424 N GLN A 31 61.001 -1.668 -0.494 1.00 0.00 N ATOM 425 CA GLN A 31 61.371 -3.036 -0.284 1.00 0.00 C ATOM 426 C GLN A 31 62.886 -3.187 -0.386 1.00 0.00 C ATOM 427 O GLN A 31 63.446 -4.213 -0.002 1.00 0.00 O ATOM 428 CB GLN A 31 60.685 -3.904 -1.325 1.00 0.00 C ATOM 429 CG GLN A 31 60.272 -3.163 -2.590 1.00 0.00 C ATOM 430 CD GLN A 31 61.459 -2.751 -3.438 1.00 0.00 C ATOM 431 OE1 GLN A 31 62.283 -1.938 -3.020 1.00 0.00 O ATOM 432 NE2 GLN A 31 61.578 -3.351 -4.616 1.00 0.00 N ATOM 0 H GLN A 31 61.283 -1.302 -1.403 1.00 0.00 H new ATOM 0 HA GLN A 31 61.058 -3.351 0.711 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.355 -4.719 -1.599 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.799 -4.355 -0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.612 -3.799 -3.180 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.700 -2.276 -2.317 1.00 0.00 H new ATOM 0 HE21 GLN A 31 60.870 -4.019 -4.922 1.00 0.00 H new ATOM 0 HE22 GLN A 31 62.377 -3.144 -5.215 1.00 0.00 H new ATOM 441 N PHE A 32 63.539 -2.156 -0.919 1.00 0.00 N ATOM 442 CA PHE A 32 64.988 -2.185 -1.093 1.00 0.00 C ATOM 443 C PHE A 32 65.604 -0.785 -1.209 1.00 0.00 C ATOM 444 O PHE A 32 66.088 -0.231 -0.224 1.00 0.00 O ATOM 445 CB PHE A 32 65.343 -2.995 -2.341 1.00 0.00 C ATOM 446 CG PHE A 32 64.988 -4.447 -2.253 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.748 -4.889 -2.670 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.902 -5.372 -1.782 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.422 -6.229 -2.621 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.581 -6.716 -1.727 1.00 0.00 C ATOM 451 CZ PHE A 32 64.338 -7.143 -2.149 1.00 0.00 C ATOM 0 H PHE A 32 63.091 -1.296 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 32 65.403 -2.651 -0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.833 -2.559 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.413 -2.905 -2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.024 -4.177 -3.039 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.876 -5.041 -1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.449 -6.561 -2.953 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.301 -7.430 -1.355 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.084 -8.192 -2.109 1.00 0.00 H new ATOM 461 N ALA A 33 65.620 -0.245 -2.434 1.00 0.00 N ATOM 462 CA ALA A 33 66.215 1.067 -2.724 1.00 0.00 C ATOM 463 C ALA A 33 66.044 2.079 -1.593 1.00 0.00 C ATOM 464 O ALA A 33 64.951 2.584 -1.365 1.00 0.00 O ATOM 465 CB ALA A 33 65.639 1.628 -4.017 1.00 0.00 C ATOM 0 H ALA A 33 65.221 -0.705 -3.252 1.00 0.00 H new ATOM 0 HA ALA A 33 67.287 0.901 -2.830 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.086 2.600 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.858 0.946 -4.839 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.559 1.739 -3.916 1.00 0.00 H new ATOM 471 N HIS A 34 67.153 2.397 -0.924 1.00 0.00 N ATOM 472 CA HIS A 34 67.169 3.376 0.166 1.00 0.00 C ATOM 473 C HIS A 34 68.617 3.841 0.448 1.00 0.00 C ATOM 474 O HIS A 34 69.219 4.539 -0.370 1.00 0.00 O ATOM 475 CB HIS A 34 66.574 2.781 1.441 1.00 0.00 C ATOM 476 CG HIS A 34 65.107 2.936 1.649 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.165 3.335 0.727 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.448 2.773 2.795 1.00 0.00 C ATOM 479 CE1 HIS A 34 62.981 3.396 1.373 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.130 3.053 2.629 1.00 0.00 N ATOM 0 H HIS A 34 68.065 1.984 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 34 66.565 4.230 -0.142 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.806 1.716 1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.085 3.230 2.293 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.330 3.545 -0.257 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.899 2.462 3.726 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.045 3.686 0.919 1.00 0.00 H new ATOM 488 N GLY A 35 69.158 3.471 1.626 1.00 0.00 N ATOM 489 CA GLY A 35 70.498 3.858 2.011 1.00 0.00 C ATOM 490 C GLY A 35 71.548 3.388 1.027 1.00 0.00 C ATOM 491 O GLY A 35 71.749 4.003 -0.022 1.00 0.00 O ATOM 0 H GLY A 35 68.672 2.902 2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.547 4.943 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.721 3.449 2.997 1.00 0.00 H new ATOM 495 N LEU A 36 72.217 2.295 1.369 1.00 0.00 N ATOM 496 CA LEU A 36 73.251 1.722 0.527 1.00 0.00 C ATOM 497 C LEU A 36 72.821 0.335 0.070 1.00 0.00 C ATOM 498 O LEU A 36 72.989 -0.031 -1.093 1.00 0.00 O ATOM 499 CB LEU A 36 74.574 1.634 1.289 1.00 0.00 C ATOM 500 CG LEU A 36 74.477 1.801 2.806 1.00 0.00 C ATOM 501 CD1 LEU A 36 74.468 0.440 3.489 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.622 2.658 3.328 1.00 0.00 C ATOM 0 H LEU A 36 72.056 1.784 2.237 1.00 0.00 H new ATOM 0 HA LEU A 36 73.396 2.363 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 36 75.031 0.667 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 36 75.248 2.397 0.900 1.00 0.00 H new ATOM 0 HG LEU A 36 73.541 2.310 3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 36 74.399 0.575 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 36 73.612 -0.137 3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 36 75.387 -0.094 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.534 2.764 4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 36 76.572 2.182 3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.581 3.643 2.862 1.00 0.00 H new ATOM 514 N GLY A 37 72.248 -0.421 1.004 1.00 0.00 N ATOM 515 CA GLY A 37 71.774 -1.762 0.722 1.00 0.00 C ATOM 516 C GLY A 37 72.660 -2.536 -0.221 1.00 0.00 C ATOM 517 O GLY A 37 72.311 -2.774 -1.380 1.00 0.00 O ATOM 0 H GLY A 37 72.103 -0.119 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.689 -2.312 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.772 -1.701 0.297 1.00 0.00 H new