USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -1.1 USER MOD Set 2.2: A 21 CYS SG : rot 151:sc= -1.75! USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.917 USER MOD Set 2.4: A 39 CYS SG : rot 14:sc= 0.0169 USER MOD Set 2.5: A 42 CYS SG : rot -67:sc= 1.58 USER MOD Set 3.1: A 29 CYS SG : rot 100:sc= -2.26 USER MOD Set 3.2: A 32 CYS SG : rot -44:sc= 0.194 USER MOD Set 3.3: A 37 TYR OH : rot 11:sc= -0.598 USER MOD Set 3.4: A 43 GLN : amide:sc= -1.59 X(o=-8.4,f=-8.2) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -3.47! C(o=-8.4!,f=-9.6!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.19 K(o=-8.4,f=-11) USER MOD Set 3.7: A 54 CYS SG : rot 173:sc= 0.522! USER MOD Single : A 22 SER OG : rot -57:sc= 0.765 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -120:sc= -0.133 (180deg=-0.555) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -7.83! C(o=-7.8!,f=-5!) USER MOD Single : A 34 ASN : amide:sc= -0.453 X(o=-0.45,f=-0.73) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.509 -4.029 6.178 1.00 0.00 N ATOM 166 CA ARG A 15 -0.107 -3.028 5.197 1.00 0.00 C ATOM 167 C ARG A 15 1.384 -3.136 4.889 1.00 0.00 C ATOM 168 O ARG A 15 2.192 -3.516 5.737 1.00 0.00 O ATOM 169 CB ARG A 15 -0.433 -1.624 5.707 1.00 0.00 C ATOM 170 CG ARG A 15 -0.437 -1.512 7.223 1.00 0.00 C ATOM 171 CD ARG A 15 -1.355 -0.395 7.697 1.00 0.00 C ATOM 172 NE ARG A 15 -1.221 -0.149 9.130 1.00 0.00 N ATOM 173 CZ ARG A 15 -2.181 0.387 9.876 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.339 0.730 9.327 1.00 0.00 N ATOM 175 NH2 ARG A 15 -1.985 0.580 11.174 1.00 0.00 N ATOM 0 HA ARG A 15 -0.664 -3.212 4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.295 -0.921 5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.410 -1.326 5.327 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.759 -2.458 7.658 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.577 -1.327 7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.127 0.519 7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.389 -0.654 7.469 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.343 -0.402 9.583 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.494 0.582 8.330 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.074 1.141 9.902 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.097 0.317 11.600 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.723 0.992 11.746 1.00 0.00 H new ATOM 189 N PRO A 16 1.758 -2.796 3.647 1.00 0.00 N ATOM 190 CA PRO A 16 3.153 -2.846 3.199 1.00 0.00 C ATOM 191 C PRO A 16 4.013 -1.773 3.858 1.00 0.00 C ATOM 192 O PRO A 16 3.619 -1.178 4.861 1.00 0.00 O ATOM 193 CB PRO A 16 3.050 -2.598 1.692 1.00 0.00 C ATOM 194 CG PRO A 16 1.784 -1.833 1.519 1.00 0.00 C ATOM 195 CD PRO A 16 0.849 -2.334 2.585 1.00 0.00 C ATOM 0 HA PRO A 16 3.631 -3.791 3.458 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.907 -2.033 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.025 -3.536 1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.958 -0.762 1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.364 -1.992 0.526 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.185 -1.546 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.217 -3.142 2.217 1.00 0.00 H new ATOM 203 N ARG A 17 5.188 -1.530 3.288 1.00 0.00 N ATOM 204 CA ARG A 17 6.104 -0.529 3.821 1.00 0.00 C ATOM 205 C ARG A 17 6.905 0.127 2.700 1.00 0.00 C ATOM 206 O ARG A 17 7.391 -0.549 1.792 1.00 0.00 O ATOM 207 CB ARG A 17 7.054 -1.165 4.837 1.00 0.00 C ATOM 208 CG ARG A 17 7.508 -0.210 5.928 1.00 0.00 C ATOM 209 CD ARG A 17 6.347 0.222 6.810 1.00 0.00 C ATOM 210 NE ARG A 17 6.774 0.505 8.177 1.00 0.00 N ATOM 211 CZ ARG A 17 6.931 -0.430 9.107 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.699 -1.703 8.817 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.323 -0.094 10.329 1.00 0.00 N ATOM 0 H ARG A 17 5.529 -2.013 2.457 1.00 0.00 H new ATOM 0 HA ARG A 17 5.513 0.239 4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.560 -2.021 5.297 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.930 -1.547 4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.271 -0.691 6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.969 0.668 5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.880 1.110 6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.590 -0.562 6.822 1.00 0.00 H new ATOM 0 HE ARG A 17 6.962 1.475 8.432 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.399 -1.966 7.878 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.820 -2.419 9.533 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.504 0.884 10.556 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.443 -0.813 11.042 1.00 0.00 H new ATOM 227 N CYS A 18 7.039 1.447 2.769 1.00 0.00 N ATOM 228 CA CYS A 18 7.779 2.195 1.761 1.00 0.00 C ATOM 229 C CYS A 18 9.202 1.660 1.622 1.00 0.00 C ATOM 230 O CYS A 18 9.711 0.984 2.515 1.00 0.00 O ATOM 231 CB CYS A 18 7.816 3.682 2.123 1.00 0.00 C ATOM 232 SG CYS A 18 8.207 4.778 0.722 1.00 0.00 S ATOM 0 H CYS A 18 6.644 2.021 3.514 1.00 0.00 H new ATOM 0 HA CYS A 18 7.268 2.072 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.849 3.969 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.556 3.836 2.908 1.00 0.00 H new ATOM 0 HG CYS A 18 8.430 5.981 1.161 1.00 0.00 H new ATOM 237 N ALA A 19 9.836 1.968 0.496 1.00 0.00 N ATOM 238 CA ALA A 19 11.200 1.520 0.240 1.00 0.00 C ATOM 239 C ALA A 19 12.193 2.665 0.403 1.00 0.00 C ATOM 240 O ALA A 19 13.390 2.500 0.164 1.00 0.00 O ATOM 241 CB ALA A 19 11.306 0.921 -1.154 1.00 0.00 C ATOM 0 H ALA A 19 9.427 2.526 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 19 11.448 0.752 0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.330 0.591 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.631 0.069 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.034 1.673 -1.895 1.00 0.00 H new ATOM 247 N TYR A 20 11.690 3.825 0.811 1.00 0.00 N ATOM 248 CA TYR A 20 12.534 4.999 1.003 1.00 0.00 C ATOM 249 C TYR A 20 12.439 5.509 2.437 1.00 0.00 C ATOM 250 O TYR A 20 13.444 5.873 3.047 1.00 0.00 O ATOM 251 CB TYR A 20 12.132 6.106 0.027 1.00 0.00 C ATOM 252 CG TYR A 20 12.738 7.452 0.356 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.254 8.216 1.410 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.797 7.959 -0.388 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.805 9.446 1.713 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.355 9.187 -0.091 1.00 0.00 C ATOM 257 CZ TYR A 20 13.855 9.927 0.960 1.00 0.00 C ATOM 258 OH TYR A 20 14.407 11.151 1.259 1.00 0.00 O ATOM 0 H TYR A 20 10.702 3.978 1.015 1.00 0.00 H new ATOM 0 HA TYR A 20 13.567 4.710 0.808 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.433 5.818 -0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.046 6.197 0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.433 7.842 2.003 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.190 7.383 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.415 10.028 2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.178 9.566 -0.679 1.00 0.00 H new ATOM 0 HH TYR A 20 15.137 11.342 0.634 1.00 0.00 H new ATOM 268 N CYS A 21 11.222 5.533 2.970 1.00 0.00 N ATOM 269 CA CYS A 21 10.992 5.998 4.333 1.00 0.00 C ATOM 270 C CYS A 21 10.503 4.858 5.221 1.00 0.00 C ATOM 271 O CYS A 21 10.403 5.005 6.440 1.00 0.00 O ATOM 272 CB CYS A 21 9.972 7.138 4.339 1.00 0.00 C ATOM 273 SG CYS A 21 8.273 6.618 3.937 1.00 0.00 S ATOM 0 H CYS A 21 10.379 5.236 2.478 1.00 0.00 H new ATOM 0 HA CYS A 21 11.939 6.364 4.731 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.974 7.607 5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.287 7.897 3.623 1.00 0.00 H new ATOM 0 HG CYS A 21 7.426 7.407 4.529 1.00 0.00 H new ATOM 278 N SER A 22 10.199 3.721 4.603 1.00 0.00 N ATOM 279 CA SER A 22 9.717 2.557 5.337 1.00 0.00 C ATOM 280 C SER A 22 8.425 2.881 6.081 1.00 0.00 C ATOM 281 O SER A 22 8.214 2.429 7.206 1.00 0.00 O ATOM 282 CB SER A 22 10.781 2.074 6.324 1.00 0.00 C ATOM 283 OG SER A 22 10.592 2.657 7.602 1.00 0.00 O ATOM 0 H SER A 22 10.278 3.581 3.596 1.00 0.00 H new ATOM 0 HA SER A 22 9.512 1.764 4.618 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.739 0.988 6.406 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.772 2.327 5.948 1.00 0.00 H new ATOM 0 HG SER A 22 10.608 3.634 7.522 1.00 0.00 H new ATOM 289 N ALA A 23 7.563 3.666 5.443 1.00 0.00 N ATOM 290 CA ALA A 23 6.291 4.049 6.043 1.00 0.00 C ATOM 291 C ALA A 23 5.129 3.318 5.379 1.00 0.00 C ATOM 292 O ALA A 23 5.230 2.887 4.231 1.00 0.00 O ATOM 293 CB ALA A 23 6.094 5.555 5.946 1.00 0.00 C ATOM 0 H ALA A 23 7.722 4.049 4.511 1.00 0.00 H new ATOM 0 HA ALA A 23 6.313 3.763 7.095 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.140 5.827 6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.903 6.062 6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.098 5.856 4.898 1.00 0.00 H new ATOM 299 N GLU A 24 4.027 3.182 6.110 1.00 0.00 N ATOM 300 CA GLU A 24 2.847 2.501 5.591 1.00 0.00 C ATOM 301 C GLU A 24 2.630 2.834 4.118 1.00 0.00 C ATOM 302 O GLU A 24 2.258 3.956 3.773 1.00 0.00 O ATOM 303 CB GLU A 24 1.608 2.890 6.401 1.00 0.00 C ATOM 304 CG GLU A 24 1.339 1.970 7.580 1.00 0.00 C ATOM 305 CD GLU A 24 0.397 2.586 8.597 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.698 3.033 8.197 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.755 2.619 9.793 1.00 0.00 O ATOM 0 H GLU A 24 3.927 3.534 7.062 1.00 0.00 H new ATOM 0 HA GLU A 24 3.010 1.427 5.683 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.729 3.910 6.767 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.739 2.888 5.743 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.914 1.034 7.217 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.283 1.724 8.067 1.00 0.00 H new ATOM 314 N ALA A 25 2.865 1.852 3.254 1.00 0.00 N ATOM 315 CA ALA A 25 2.694 2.040 1.819 1.00 0.00 C ATOM 316 C ALA A 25 1.266 1.721 1.389 1.00 0.00 C ATOM 317 O ALA A 25 0.568 0.949 2.047 1.00 0.00 O ATOM 318 CB ALA A 25 3.684 1.176 1.052 1.00 0.00 C ATOM 0 H ALA A 25 3.174 0.918 3.523 1.00 0.00 H new ATOM 0 HA ALA A 25 2.889 3.088 1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.545 1.326 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.701 1.455 1.329 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.516 0.127 1.296 1.00 0.00 H new ATOM 324 N SER A 26 0.838 2.321 0.283 1.00 0.00 N ATOM 325 CA SER A 26 -0.509 2.104 -0.231 1.00 0.00 C ATOM 326 C SER A 26 -0.470 1.687 -1.699 1.00 0.00 C ATOM 327 O SER A 26 -1.282 0.879 -2.149 1.00 0.00 O ATOM 328 CB SER A 26 -1.349 3.373 -0.072 1.00 0.00 C ATOM 329 OG SER A 26 -1.879 3.472 1.238 1.00 0.00 O ATOM 0 H SER A 26 1.404 2.961 -0.274 1.00 0.00 H new ATOM 0 HA SER A 26 -0.966 1.300 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.736 4.248 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.162 3.368 -0.798 1.00 0.00 H new ATOM 0 HG SER A 26 -2.410 4.292 1.315 1.00 0.00 H new ATOM 335 N LYS A 27 0.481 2.245 -2.440 1.00 0.00 N ATOM 336 CA LYS A 27 0.630 1.933 -3.857 1.00 0.00 C ATOM 337 C LYS A 27 1.989 1.299 -4.134 1.00 0.00 C ATOM 338 O LYS A 27 3.000 1.699 -3.557 1.00 0.00 O ATOM 339 CB LYS A 27 0.464 3.199 -4.700 1.00 0.00 C ATOM 340 CG LYS A 27 -0.788 3.992 -4.366 1.00 0.00 C ATOM 341 CD LYS A 27 -2.044 3.160 -4.563 1.00 0.00 C ATOM 342 CE LYS A 27 -3.228 4.026 -4.967 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.020 4.664 -6.296 1.00 0.00 N ATOM 0 H LYS A 27 1.161 2.916 -2.083 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.147 1.219 -4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.337 3.837 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.439 2.923 -5.754 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.737 4.336 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.836 4.880 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.866 2.405 -5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.278 2.629 -3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.131 3.417 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.387 4.798 -4.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.049 5.698 -6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.095 4.380 -6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.771 4.360 -6.948 1.00 0.00 H new ATOM 357 N ARG A 28 2.006 0.310 -5.022 1.00 0.00 N ATOM 358 CA ARG A 28 3.242 -0.378 -5.375 1.00 0.00 C ATOM 359 C ARG A 28 3.828 0.186 -6.666 1.00 0.00 C ATOM 360 O ARG A 28 3.163 0.929 -7.390 1.00 0.00 O ATOM 361 CB ARG A 28 2.988 -1.879 -5.531 1.00 0.00 C ATOM 362 CG ARG A 28 2.934 -2.627 -4.209 1.00 0.00 C ATOM 363 CD ARG A 28 3.031 -4.131 -4.416 1.00 0.00 C ATOM 364 NE ARG A 28 1.714 -4.751 -4.541 1.00 0.00 N ATOM 365 CZ ARG A 28 1.010 -4.761 -5.668 1.00 0.00 C ATOM 366 NH1 ARG A 28 1.494 -4.187 -6.761 1.00 0.00 N ATOM 367 NH2 ARG A 28 -0.180 -5.346 -5.703 1.00 0.00 N ATOM 0 H ARG A 28 1.178 -0.032 -5.510 1.00 0.00 H new ATOM 0 HA ARG A 28 3.960 -0.219 -4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.047 -2.027 -6.061 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.774 -2.310 -6.151 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.750 -2.293 -3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.004 -2.389 -3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.615 -4.337 -5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.565 -4.579 -3.578 1.00 0.00 H new ATOM 0 HE ARG A 28 1.313 -5.201 -3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.409 -3.736 -6.738 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.952 -4.196 -7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.556 -5.789 -4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.720 -5.353 -6.569 1.00 0.00 H new ATOM 381 N CYS A 29 5.076 -0.171 -6.949 1.00 0.00 N ATOM 382 CA CYS A 29 5.753 0.299 -8.152 1.00 0.00 C ATOM 383 C CYS A 29 4.946 -0.045 -9.400 1.00 0.00 C ATOM 384 O CYS A 29 4.739 -1.217 -9.714 1.00 0.00 O ATOM 385 CB CYS A 29 7.150 -0.315 -8.249 1.00 0.00 C ATOM 386 SG CYS A 29 8.248 0.519 -9.439 1.00 0.00 S ATOM 0 H CYS A 29 5.640 -0.785 -6.361 1.00 0.00 H new ATOM 0 HA CYS A 29 5.844 1.383 -8.087 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.615 -0.291 -7.263 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.056 -1.364 -8.531 1.00 0.00 H new ATOM 0 HG CYS A 29 9.049 1.321 -8.802 1.00 0.00 H new ATOM 391 N SER A 30 4.493 0.984 -10.108 1.00 0.00 N ATOM 392 CA SER A 30 3.706 0.791 -11.321 1.00 0.00 C ATOM 393 C SER A 30 4.577 0.261 -12.455 1.00 0.00 C ATOM 394 O SER A 30 4.096 0.026 -13.564 1.00 0.00 O ATOM 395 CB SER A 30 3.046 2.106 -11.741 1.00 0.00 C ATOM 396 OG SER A 30 4.019 3.100 -12.014 1.00 0.00 O ATOM 0 H SER A 30 4.657 1.960 -9.863 1.00 0.00 H new ATOM 0 HA SER A 30 2.930 0.055 -11.108 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.431 1.942 -12.626 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.380 2.452 -10.950 1.00 0.00 H new ATOM 0 HG SER A 30 3.572 3.930 -12.282 1.00 0.00 H new ATOM 402 N ARG A 31 5.861 0.075 -12.169 1.00 0.00 N ATOM 403 CA ARG A 31 6.801 -0.426 -13.165 1.00 0.00 C ATOM 404 C ARG A 31 6.930 -1.944 -13.075 1.00 0.00 C ATOM 405 O ARG A 31 6.901 -2.642 -14.089 1.00 0.00 O ATOM 406 CB ARG A 31 8.172 0.225 -12.977 1.00 0.00 C ATOM 407 CG ARG A 31 8.166 1.730 -13.195 1.00 0.00 C ATOM 408 CD ARG A 31 9.145 2.431 -12.266 1.00 0.00 C ATOM 409 NE ARG A 31 9.259 3.855 -12.565 1.00 0.00 N ATOM 410 CZ ARG A 31 9.640 4.765 -11.675 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.943 4.400 -10.437 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.720 6.043 -12.024 1.00 0.00 N ATOM 0 H ARG A 31 6.275 0.264 -11.256 1.00 0.00 H new ATOM 0 HA ARG A 31 6.417 -0.169 -14.152 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.530 0.014 -11.970 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.880 -0.231 -13.669 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.425 1.950 -14.231 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.162 2.119 -13.028 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.820 2.302 -11.233 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.126 1.963 -12.353 1.00 0.00 H new ATOM 0 HE ARG A 31 9.034 4.169 -13.509 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.884 3.418 -10.166 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.235 5.101 -9.756 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.489 6.327 -12.976 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.013 6.741 -11.340 1.00 0.00 H new ATOM 426 N CYS A 32 7.075 -2.449 -11.854 1.00 0.00 N ATOM 427 CA CYS A 32 7.210 -3.883 -11.629 1.00 0.00 C ATOM 428 C CYS A 32 6.174 -4.376 -10.624 1.00 0.00 C ATOM 429 O CYS A 32 5.829 -5.558 -10.603 1.00 0.00 O ATOM 430 CB CYS A 32 8.618 -4.211 -11.130 1.00 0.00 C ATOM 431 SG CYS A 32 9.101 -3.311 -9.622 1.00 0.00 S ATOM 0 H CYS A 32 7.102 -1.885 -11.004 1.00 0.00 H new ATOM 0 HA CYS A 32 7.040 -4.392 -12.578 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.683 -5.282 -10.938 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.334 -3.985 -11.920 1.00 0.00 H new ATOM 0 HG CYS A 32 8.748 -2.065 -9.729 1.00 0.00 H new ATOM 436 N GLN A 33 5.682 -3.463 -9.793 1.00 0.00 N ATOM 437 CA GLN A 33 4.686 -3.806 -8.785 1.00 0.00 C ATOM 438 C GLN A 33 5.253 -4.797 -7.774 1.00 0.00 C ATOM 439 O GLN A 33 4.510 -5.549 -7.145 1.00 0.00 O ATOM 440 CB GLN A 33 3.439 -4.393 -9.449 1.00 0.00 C ATOM 441 CG GLN A 33 2.985 -3.624 -10.679 1.00 0.00 C ATOM 442 CD GLN A 33 3.666 -4.098 -11.948 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.483 -5.239 -12.375 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.457 -3.223 -12.558 1.00 0.00 N ATOM 0 H GLN A 33 5.957 -2.481 -9.798 1.00 0.00 H new ATOM 0 HA GLN A 33 4.412 -2.893 -8.256 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.640 -5.427 -9.731 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.626 -4.413 -8.723 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.906 -3.728 -10.790 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.190 -2.563 -10.536 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.579 -2.288 -12.169 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.942 -3.486 -13.416 1.00 0.00 H new ATOM 453 N ASN A 34 6.573 -4.792 -7.625 1.00 0.00 N ATOM 454 CA ASN A 34 7.240 -5.692 -6.690 1.00 0.00 C ATOM 455 C ASN A 34 7.716 -4.937 -5.453 1.00 0.00 C ATOM 456 O ASN A 34 8.231 -5.535 -4.509 1.00 0.00 O ATOM 457 CB ASN A 34 8.427 -6.379 -7.370 1.00 0.00 C ATOM 458 CG ASN A 34 7.996 -7.527 -8.262 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.365 -8.679 -8.031 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.211 -7.218 -9.288 1.00 0.00 N ATOM 0 H ASN A 34 7.202 -4.175 -8.139 1.00 0.00 H new ATOM 0 HA ASN A 34 6.521 -6.449 -6.377 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.976 -5.648 -7.963 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.113 -6.751 -6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.889 -7.949 -9.922 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.930 -6.250 -9.441 1.00 0.00 H new ATOM 467 N GLU A 35 7.541 -3.619 -5.467 1.00 0.00 N ATOM 468 CA GLU A 35 7.953 -2.782 -4.346 1.00 0.00 C ATOM 469 C GLU A 35 6.779 -1.961 -3.820 1.00 0.00 C ATOM 470 O GLU A 35 5.727 -1.885 -4.455 1.00 0.00 O ATOM 471 CB GLU A 35 9.093 -1.852 -4.767 1.00 0.00 C ATOM 472 CG GLU A 35 9.802 -1.192 -3.597 1.00 0.00 C ATOM 473 CD GLU A 35 10.211 -2.185 -2.527 1.00 0.00 C ATOM 474 OE1 GLU A 35 9.379 -2.482 -1.645 1.00 0.00 O ATOM 475 OE2 GLU A 35 11.363 -2.664 -2.570 1.00 0.00 O ATOM 0 H GLU A 35 7.117 -3.108 -6.242 1.00 0.00 H new ATOM 0 HA GLU A 35 8.304 -3.435 -3.547 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.819 -2.421 -5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.696 -1.078 -5.424 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.687 -0.671 -3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.147 -0.440 -3.158 1.00 0.00 H new ATOM 482 N TRP A 36 6.968 -1.348 -2.657 1.00 0.00 N ATOM 483 CA TRP A 36 5.925 -0.533 -2.045 1.00 0.00 C ATOM 484 C TRP A 36 6.428 0.881 -1.775 1.00 0.00 C ATOM 485 O TRP A 36 7.627 1.100 -1.595 1.00 0.00 O ATOM 486 CB TRP A 36 5.447 -1.174 -0.742 1.00 0.00 C ATOM 487 CG TRP A 36 4.545 -2.352 -0.956 1.00 0.00 C ATOM 488 CD1 TRP A 36 4.887 -3.672 -0.876 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.152 -2.316 -1.287 1.00 0.00 C ATOM 490 NE1 TRP A 36 3.791 -4.459 -1.138 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.714 -3.651 -1.392 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.232 -1.287 -1.504 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.398 -3.980 -1.705 1.00 0.00 C ATOM 494 CZ3 TRP A 36 0.927 -1.615 -1.814 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.519 -2.952 -1.912 1.00 0.00 C ATOM 0 H TRP A 36 7.833 -1.400 -2.119 1.00 0.00 H new ATOM 0 HA TRP A 36 5.088 -0.475 -2.741 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.314 -1.490 -0.161 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.921 -0.426 -0.149 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.874 -4.043 -0.641 1.00 0.00 H new ATOM 0 HE1 TRP A 36 3.781 -5.479 -1.143 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.536 -0.253 -1.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.082 -5.010 -1.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.208 -0.827 -1.984 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.509 -3.175 -2.156 1.00 0.00 H new ATOM 506 N TYR A 37 5.507 1.837 -1.747 1.00 0.00 N ATOM 507 CA TYR A 37 5.858 3.231 -1.500 1.00 0.00 C ATOM 508 C TYR A 37 4.665 4.004 -0.947 1.00 0.00 C ATOM 509 O TYR A 37 3.558 3.925 -1.481 1.00 0.00 O ATOM 510 CB TYR A 37 6.353 3.889 -2.789 1.00 0.00 C ATOM 511 CG TYR A 37 7.578 3.225 -3.376 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.854 3.574 -2.949 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.460 2.249 -4.358 1.00 0.00 C ATOM 514 CE1 TYR A 37 9.976 2.970 -3.483 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.577 1.639 -4.896 1.00 0.00 C ATOM 516 CZ TYR A 37 9.832 2.003 -4.456 1.00 0.00 C ATOM 517 OH TYR A 37 10.947 1.398 -4.991 1.00 0.00 O ATOM 0 H TYR A 37 4.511 1.673 -1.892 1.00 0.00 H new ATOM 0 HA TYR A 37 6.656 3.252 -0.758 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.551 3.871 -3.527 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.579 4.936 -2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.970 4.330 -2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.479 1.962 -4.707 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.960 3.253 -3.141 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.468 0.881 -5.657 1.00 0.00 H new ATOM 0 HH TYR A 37 11.735 1.635 -4.459 1.00 0.00 H new ATOM 527 N CYS A 38 4.898 4.752 0.126 1.00 0.00 N ATOM 528 CA CYS A 38 3.845 5.540 0.753 1.00 0.00 C ATOM 529 C CYS A 38 3.425 6.700 -0.146 1.00 0.00 C ATOM 530 O CYS A 38 2.252 7.071 -0.190 1.00 0.00 O ATOM 531 CB CYS A 38 4.317 6.075 2.107 1.00 0.00 C ATOM 532 SG CYS A 38 5.494 7.460 1.990 1.00 0.00 S ATOM 0 H CYS A 38 5.808 4.829 0.580 1.00 0.00 H new ATOM 0 HA CYS A 38 2.983 4.891 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.448 6.398 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.783 5.262 2.664 1.00 0.00 H new ATOM 0 HG CYS A 38 6.549 7.195 2.702 1.00 0.00 H new ATOM 537 N CYS A 39 4.391 7.267 -0.860 1.00 0.00 N ATOM 538 CA CYS A 39 4.123 8.385 -1.758 1.00 0.00 C ATOM 539 C CYS A 39 4.898 8.233 -3.062 1.00 0.00 C ATOM 540 O CYS A 39 5.867 7.477 -3.135 1.00 0.00 O ATOM 541 CB CYS A 39 4.490 9.707 -1.083 1.00 0.00 C ATOM 542 SG CYS A 39 3.273 10.282 0.125 1.00 0.00 S ATOM 0 H CYS A 39 5.367 6.971 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 39 3.058 8.387 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.454 9.594 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.614 10.472 -1.850 1.00 0.00 H new ATOM 0 HG CYS A 39 2.445 9.318 0.399 1.00 0.00 H new ATOM 548 N ARG A 40 4.464 8.955 -4.090 1.00 0.00 N ATOM 549 CA ARG A 40 5.115 8.898 -5.393 1.00 0.00 C ATOM 550 C ARG A 40 6.570 9.349 -5.294 1.00 0.00 C ATOM 551 O ARG A 40 7.460 8.736 -5.881 1.00 0.00 O ATOM 552 CB ARG A 40 4.367 9.773 -6.400 1.00 0.00 C ATOM 553 CG ARG A 40 5.042 9.851 -7.760 1.00 0.00 C ATOM 554 CD ARG A 40 4.721 8.632 -8.611 1.00 0.00 C ATOM 555 NE ARG A 40 5.192 8.784 -9.985 1.00 0.00 N ATOM 556 CZ ARG A 40 4.508 9.419 -10.930 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.329 9.958 -10.650 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.003 9.517 -12.157 1.00 0.00 N ATOM 0 H ARG A 40 3.664 9.586 -4.046 1.00 0.00 H new ATOM 0 HA ARG A 40 5.095 7.863 -5.736 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.357 9.383 -6.527 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.271 10.780 -5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.717 10.753 -8.278 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.121 9.930 -7.628 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.179 7.749 -8.166 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.644 8.465 -8.613 1.00 0.00 H new ATOM 0 HE ARG A 40 6.096 8.380 -10.232 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.946 9.885 -9.707 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.805 10.445 -11.377 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.910 9.104 -12.376 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.477 10.005 -12.882 1.00 0.00 H new ATOM 572 N GLU A 41 6.801 10.424 -4.546 1.00 0.00 N ATOM 573 CA GLU A 41 8.147 10.957 -4.372 1.00 0.00 C ATOM 574 C GLU A 41 9.122 9.852 -3.973 1.00 0.00 C ATOM 575 O GLU A 41 10.135 9.632 -4.638 1.00 0.00 O ATOM 576 CB GLU A 41 8.149 12.061 -3.313 1.00 0.00 C ATOM 577 CG GLU A 41 9.149 13.170 -3.592 1.00 0.00 C ATOM 578 CD GLU A 41 9.044 14.313 -2.601 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.923 14.582 -2.121 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.084 14.939 -2.306 1.00 0.00 O ATOM 0 H GLU A 41 6.074 10.942 -4.052 1.00 0.00 H new ATOM 0 HA GLU A 41 8.470 11.377 -5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.150 12.492 -3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.370 11.620 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.158 12.760 -3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.990 13.552 -4.600 1.00 0.00 H new ATOM 587 N CYS A 42 8.809 9.161 -2.882 1.00 0.00 N ATOM 588 CA CYS A 42 9.656 8.080 -2.392 1.00 0.00 C ATOM 589 C CYS A 42 9.976 7.091 -3.509 1.00 0.00 C ATOM 590 O CYS A 42 11.139 6.766 -3.749 1.00 0.00 O ATOM 591 CB CYS A 42 8.971 7.353 -1.233 1.00 0.00 C ATOM 592 SG CYS A 42 9.067 8.235 0.358 1.00 0.00 S ATOM 0 H CYS A 42 7.975 9.330 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 42 10.590 8.516 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.923 7.195 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.423 6.368 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 42 10.303 8.272 0.760 1.00 0.00 H new ATOM 597 N GLN A 43 8.937 6.617 -4.188 1.00 0.00 N ATOM 598 CA GLN A 43 9.108 5.665 -5.279 1.00 0.00 C ATOM 599 C GLN A 43 10.072 6.208 -6.330 1.00 0.00 C ATOM 600 O GLN A 43 10.539 5.471 -7.198 1.00 0.00 O ATOM 601 CB GLN A 43 7.758 5.348 -5.925 1.00 0.00 C ATOM 602 CG GLN A 43 7.845 4.334 -7.053 1.00 0.00 C ATOM 603 CD GLN A 43 6.500 4.056 -7.695 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.452 4.331 -7.110 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.522 3.509 -8.904 1.00 0.00 N ATOM 0 H GLN A 43 7.968 6.876 -4.002 1.00 0.00 H new ATOM 0 HA GLN A 43 9.529 4.749 -4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.079 4.971 -5.160 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.324 6.271 -6.310 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.537 4.700 -7.812 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.258 3.402 -6.667 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.414 3.298 -9.352 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.647 3.300 -9.385 1.00 0.00 H new ATOM 614 N VAL A 44 10.365 7.501 -6.244 1.00 0.00 N ATOM 615 CA VAL A 44 11.274 8.143 -7.186 1.00 0.00 C ATOM 616 C VAL A 44 12.646 8.368 -6.560 1.00 0.00 C ATOM 617 O VAL A 44 13.674 8.218 -7.221 1.00 0.00 O ATOM 618 CB VAL A 44 10.716 9.494 -7.673 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.621 10.092 -8.739 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.298 9.326 -8.197 1.00 0.00 C ATOM 0 H VAL A 44 9.986 8.125 -5.532 1.00 0.00 H new ATOM 0 HA VAL A 44 11.373 7.471 -8.038 1.00 0.00 H new ATOM 0 HB VAL A 44 10.687 10.182 -6.828 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.211 11.046 -9.071 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.617 10.250 -8.324 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.685 9.410 -9.587 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.919 10.290 -8.537 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.299 8.622 -9.029 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.659 8.945 -7.401 1.00 0.00 H new ATOM 630 N LYS A 45 12.655 8.728 -5.282 1.00 0.00 N ATOM 631 CA LYS A 45 13.900 8.973 -4.564 1.00 0.00 C ATOM 632 C LYS A 45 14.729 7.696 -4.461 1.00 0.00 C ATOM 633 O LYS A 45 15.918 7.689 -4.782 1.00 0.00 O ATOM 634 CB LYS A 45 13.607 9.517 -3.163 1.00 0.00 C ATOM 635 CG LYS A 45 12.833 10.823 -3.168 1.00 0.00 C ATOM 636 CD LYS A 45 12.740 11.421 -1.774 1.00 0.00 C ATOM 637 CE LYS A 45 11.470 12.241 -1.603 1.00 0.00 C ATOM 638 NZ LYS A 45 11.235 12.609 -0.179 1.00 0.00 N ATOM 0 H LYS A 45 11.813 8.857 -4.721 1.00 0.00 H new ATOM 0 HA LYS A 45 14.472 9.714 -5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.042 8.771 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.549 9.665 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.319 11.533 -3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.830 10.651 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.762 10.623 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.609 12.052 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.539 13.147 -2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.618 11.673 -1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.361 13.167 -0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.144 11.745 0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.036 13.173 0.171 1.00 0.00 H new ATOM 652 N HIS A 46 14.093 6.618 -4.015 1.00 0.00 N ATOM 653 CA HIS A 46 14.772 5.334 -3.873 1.00 0.00 C ATOM 654 C HIS A 46 15.040 4.708 -5.238 1.00 0.00 C ATOM 655 O HIS A 46 15.797 3.744 -5.351 1.00 0.00 O ATOM 656 CB HIS A 46 13.935 4.383 -3.018 1.00 0.00 C ATOM 657 CG HIS A 46 14.535 3.018 -2.879 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.002 1.896 -3.479 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.630 2.597 -2.204 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.743 0.845 -3.178 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.738 1.243 -2.405 1.00 0.00 N ATOM 0 H HIS A 46 13.109 6.607 -3.746 1.00 0.00 H new ATOM 0 HA HIS A 46 15.728 5.508 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.806 4.817 -2.026 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.942 4.291 -3.457 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.295 3.212 -1.616 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.566 -0.168 -3.508 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.467 0.642 -2.020 1.00 0.00 H new ATOM 669 N TRP A 47 14.415 5.261 -6.271 1.00 0.00 N ATOM 670 CA TRP A 47 14.586 4.756 -7.628 1.00 0.00 C ATOM 671 C TRP A 47 16.024 4.309 -7.865 1.00 0.00 C ATOM 672 O TRP A 47 16.281 3.141 -8.155 1.00 0.00 O ATOM 673 CB TRP A 47 14.197 5.828 -8.647 1.00 0.00 C ATOM 674 CG TRP A 47 14.260 5.351 -10.066 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.039 5.857 -11.067 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.514 4.273 -10.641 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.822 5.159 -12.230 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.892 4.181 -11.996 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.566 3.374 -10.145 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.352 3.229 -12.856 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.031 2.430 -11.000 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.426 2.362 -12.342 1.00 0.00 C ATOM 0 H TRP A 47 13.785 6.060 -6.195 1.00 0.00 H new ATOM 0 HA TRP A 47 13.932 3.893 -7.753 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.186 6.173 -8.432 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.858 6.687 -8.530 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.725 6.684 -10.960 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.280 5.340 -13.124 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.257 3.417 -9.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.653 3.176 -13.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.296 1.732 -10.627 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.991 1.610 -12.984 1.00 0.00 H new ATOM 693 N GLU A 48 16.959 5.247 -7.741 1.00 0.00 N ATOM 694 CA GLU A 48 18.372 4.948 -7.943 1.00 0.00 C ATOM 695 C GLU A 48 18.714 3.557 -7.416 1.00 0.00 C ATOM 696 O GLU A 48 19.471 2.814 -8.040 1.00 0.00 O ATOM 697 CB GLU A 48 19.242 5.997 -7.248 1.00 0.00 C ATOM 698 CG GLU A 48 20.730 5.814 -7.495 1.00 0.00 C ATOM 699 CD GLU A 48 21.571 6.863 -6.794 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.065 7.984 -6.579 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.736 6.562 -6.460 1.00 0.00 O ATOM 0 H GLU A 48 16.763 6.219 -7.502 1.00 0.00 H new ATOM 0 HA GLU A 48 18.573 4.972 -9.014 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.945 6.988 -7.590 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.053 5.960 -6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.032 4.824 -7.154 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.924 5.855 -8.567 1.00 0.00 H new ATOM 708 N LYS A 49 18.152 3.213 -6.263 1.00 0.00 N ATOM 709 CA LYS A 49 18.395 1.912 -5.651 1.00 0.00 C ATOM 710 C LYS A 49 17.406 0.873 -6.168 1.00 0.00 C ATOM 711 O LYS A 49 17.741 -0.304 -6.306 1.00 0.00 O ATOM 712 CB LYS A 49 18.293 2.015 -4.127 1.00 0.00 C ATOM 713 CG LYS A 49 19.337 2.929 -3.508 1.00 0.00 C ATOM 714 CD LYS A 49 18.795 4.334 -3.300 1.00 0.00 C ATOM 715 CE LYS A 49 19.729 5.170 -2.440 1.00 0.00 C ATOM 716 NZ LYS A 49 19.467 4.977 -0.987 1.00 0.00 N ATOM 0 H LYS A 49 17.524 3.817 -5.733 1.00 0.00 H new ATOM 0 HA LYS A 49 19.402 1.594 -5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.300 2.379 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.393 1.019 -3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 49 19.661 2.518 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 49 20.215 2.968 -4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.657 4.819 -4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.814 4.280 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.762 4.903 -2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.611 6.223 -2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 20.124 5.564 -0.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.489 5.256 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 19.605 3.976 -0.739 1.00 0.00 H new ATOM 730 N HIS A 50 16.185 1.316 -6.454 1.00 0.00 N ATOM 731 CA HIS A 50 15.147 0.424 -6.958 1.00 0.00 C ATOM 732 C HIS A 50 15.417 0.043 -8.411 1.00 0.00 C ATOM 733 O HIS A 50 15.634 -1.126 -8.727 1.00 0.00 O ATOM 734 CB HIS A 50 13.774 1.086 -6.839 1.00 0.00 C ATOM 735 CG HIS A 50 12.636 0.165 -7.153 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.531 -1.107 -6.631 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.548 0.339 -7.939 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.429 -1.677 -7.085 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.814 -0.820 -7.880 1.00 0.00 N ATOM 0 H HIS A 50 15.891 2.287 -6.345 1.00 0.00 H new ATOM 0 HA HIS A 50 15.158 -0.484 -6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.651 1.470 -5.826 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.733 1.943 -7.511 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.303 1.224 -8.507 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.089 -2.674 -6.847 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.936 -0.991 -8.371 1.00 0.00 H new ATOM 747 N GLY A 51 15.400 1.039 -9.292 1.00 0.00 N ATOM 748 CA GLY A 51 15.643 0.788 -10.700 1.00 0.00 C ATOM 749 C GLY A 51 16.625 -0.344 -10.926 1.00 0.00 C ATOM 750 O GLY A 51 16.504 -1.097 -11.893 1.00 0.00 O ATOM 0 H GLY A 51 15.222 2.015 -9.055 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.700 0.550 -11.192 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.026 1.696 -11.167 1.00 0.00 H new ATOM 754 N LYS A 52 17.601 -0.466 -10.033 1.00 0.00 N ATOM 755 CA LYS A 52 18.609 -1.514 -10.139 1.00 0.00 C ATOM 756 C LYS A 52 17.957 -2.877 -10.352 1.00 0.00 C ATOM 757 O LYS A 52 18.335 -3.624 -11.255 1.00 0.00 O ATOM 758 CB LYS A 52 19.477 -1.544 -8.879 1.00 0.00 C ATOM 759 CG LYS A 52 20.274 -0.270 -8.660 1.00 0.00 C ATOM 760 CD LYS A 52 21.378 -0.471 -7.635 1.00 0.00 C ATOM 761 CE LYS A 52 21.863 0.855 -7.070 1.00 0.00 C ATOM 762 NZ LYS A 52 22.981 1.424 -7.873 1.00 0.00 N ATOM 0 H LYS A 52 17.715 0.149 -9.227 1.00 0.00 H new ATOM 0 HA LYS A 52 19.238 -1.293 -11.001 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.839 -1.717 -8.012 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.165 -2.387 -8.942 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.709 0.055 -9.605 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.607 0.525 -8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.013 -1.101 -6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.213 -0.998 -8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.035 1.564 -7.046 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.191 0.713 -6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.283 2.327 -7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.780 0.759 -7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.661 1.584 -8.850 1.00 0.00 H new ATOM 776 N THR A 53 16.973 -3.194 -9.515 1.00 0.00 N ATOM 777 CA THR A 53 16.268 -4.466 -9.612 1.00 0.00 C ATOM 778 C THR A 53 14.895 -4.287 -10.248 1.00 0.00 C ATOM 779 O THR A 53 14.239 -5.261 -10.618 1.00 0.00 O ATOM 780 CB THR A 53 16.098 -5.121 -8.228 1.00 0.00 C ATOM 781 OG1 THR A 53 15.222 -4.331 -7.417 1.00 0.00 O ATOM 782 CG2 THR A 53 17.443 -5.272 -7.532 1.00 0.00 C ATOM 0 H THR A 53 16.647 -2.587 -8.763 1.00 0.00 H new ATOM 0 HA THR A 53 16.875 -5.116 -10.242 1.00 0.00 H new ATOM 0 HB THR A 53 15.667 -6.112 -8.370 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.118 -4.755 -6.540 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.298 -5.737 -6.557 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.098 -5.898 -8.138 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.898 -4.290 -7.402 1.00 0.00 H new ATOM 790 N CYS A 54 14.466 -3.036 -10.375 1.00 0.00 N ATOM 791 CA CYS A 54 13.170 -2.728 -10.968 1.00 0.00 C ATOM 792 C CYS A 54 12.970 -3.499 -12.269 1.00 0.00 C ATOM 793 O CYS A 54 13.914 -4.068 -12.817 1.00 0.00 O ATOM 794 CB CYS A 54 13.049 -1.225 -11.229 1.00 0.00 C ATOM 795 SG CYS A 54 11.359 -0.672 -11.625 1.00 0.00 S ATOM 0 H CYS A 54 14.997 -2.219 -10.075 1.00 0.00 H new ATOM 0 HA CYS A 54 12.395 -3.031 -10.264 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.400 -0.685 -10.349 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.710 -0.956 -12.053 1.00 0.00 H new ATOM 0 HG CYS A 54 11.331 0.626 -11.687 1.00 0.00 H new