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 18 CYS SG : rot 139:sc= -1.1 USER MOD Set 1.2: A 21 CYS SG : rot -62:sc= -1.34! USER MOD Set 1.3: A 38 CYS SG : rot -128:sc= 0.164 USER MOD Set 1.4: A 39 CYS SG : rot 11:sc= 0.00192 USER MOD Set 1.5: A 42 CYS SG : rot -49:sc= 1.1 USER MOD Set 2.1: A 29 CYS SG : rot 110:sc= -1.48 USER MOD Set 2.2: A 32 CYS SG : rot -43:sc= 0.0381 USER MOD Set 2.3: A 37 TYR OH : rot 11:sc= 0.881 USER MOD Set 2.4: A 43 GLN : amide:sc= -2.08 K(o=-5.9,f=-2.6) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -2.81! C(o=-5.9!,f=-8.5!) USER MOD Set 2.6: A 50 HIS : no HD1:sc= -1.05 X(o=-5.9,f=-5.9) USER MOD Set 2.7: A 54 CYS SG : rot 171:sc= 0.575 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0639) USER MOD Single : A 30 SER OG : rot -46:sc= 0.067 USER MOD Single : A 33 GLN : amide:sc= -12.1! C(o=-12!,f=-7.7!) USER MOD Single : A 34 ASN : amide:sc= 0.78 K(o=0.78,f=-0.053) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0.078 -4.749 6.177 1.00 0.00 N ATOM 166 CA ARG A 15 0.361 -3.653 5.258 1.00 0.00 C ATOM 167 C ARG A 15 1.841 -3.621 4.889 1.00 0.00 C ATOM 168 O ARG A 15 2.713 -3.962 5.688 1.00 0.00 O ATOM 169 CB ARG A 15 -0.049 -2.317 5.882 1.00 0.00 C ATOM 170 CG ARG A 15 -0.049 -2.330 7.402 1.00 0.00 C ATOM 171 CD ARG A 15 -0.900 -1.205 7.969 1.00 0.00 C ATOM 172 NE ARG A 15 -0.429 -0.769 9.281 1.00 0.00 N ATOM 173 CZ ARG A 15 -0.484 -1.528 10.370 1.00 0.00 C ATOM 174 NH1 ARG A 15 -0.985 -2.754 10.304 1.00 0.00 N ATOM 175 NH2 ARG A 15 -0.035 -1.061 11.528 1.00 0.00 N ATOM 0 HA ARG A 15 -0.219 -3.815 4.349 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.630 -1.539 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.046 -2.051 5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.426 -3.288 7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.973 -2.234 7.768 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.889 -0.360 7.281 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.935 -1.538 8.048 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.037 0.169 9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.330 -3.117 9.415 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.026 -3.334 11.142 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.352 -0.119 11.582 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.077 -1.644 12.364 1.00 0.00 H new ATOM 189 N PRO A 16 2.133 -3.201 3.649 1.00 0.00 N ATOM 190 CA PRO A 16 3.507 -3.114 3.146 1.00 0.00 C ATOM 191 C PRO A 16 4.301 -1.998 3.816 1.00 0.00 C ATOM 192 O PRO A 16 3.908 -1.488 4.865 1.00 0.00 O ATOM 193 CB PRO A 16 3.321 -2.817 1.656 1.00 0.00 C ATOM 194 CG PRO A 16 1.988 -2.158 1.564 1.00 0.00 C ATOM 195 CD PRO A 16 1.144 -2.778 2.643 1.00 0.00 C ATOM 0 HA PRO A 16 4.072 -4.024 3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.111 -2.166 1.281 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.352 -3.731 1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.075 -1.081 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.542 -2.314 0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.431 -2.064 3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.567 -3.623 2.266 1.00 0.00 H new ATOM 203 N ARG A 17 5.419 -1.622 3.203 1.00 0.00 N ATOM 204 CA ARG A 17 6.267 -0.566 3.741 1.00 0.00 C ATOM 205 C ARG A 17 7.045 0.127 2.626 1.00 0.00 C ATOM 206 O ARG A 17 7.557 -0.523 1.714 1.00 0.00 O ATOM 207 CB ARG A 17 7.239 -1.140 4.774 1.00 0.00 C ATOM 208 CG ARG A 17 7.648 -0.143 5.846 1.00 0.00 C ATOM 209 CD ARG A 17 6.453 0.309 6.671 1.00 0.00 C ATOM 210 NE ARG A 17 6.831 0.650 8.040 1.00 0.00 N ATOM 211 CZ ARG A 17 7.001 -0.250 9.001 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.829 -1.539 8.745 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.345 0.138 10.223 1.00 0.00 N ATOM 0 H ARG A 17 5.758 -2.033 2.333 1.00 0.00 H new ATOM 0 HA ARG A 17 5.625 0.170 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.779 -2.005 5.251 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.132 -1.496 4.261 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.393 -0.596 6.500 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.118 0.723 5.379 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.991 1.175 6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.704 -0.483 6.688 1.00 0.00 H new ATOM 0 HE ARG A 17 6.972 1.634 8.270 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.565 -1.842 7.807 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.960 -2.228 9.486 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.479 1.129 10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.475 -0.555 10.960 1.00 0.00 H new ATOM 227 N CYS A 18 7.130 1.451 2.706 1.00 0.00 N ATOM 228 CA CYS A 18 7.844 2.234 1.705 1.00 0.00 C ATOM 229 C CYS A 18 9.277 1.735 1.545 1.00 0.00 C ATOM 230 O CYS A 18 9.793 1.015 2.398 1.00 0.00 O ATOM 231 CB CYS A 18 7.848 3.714 2.092 1.00 0.00 C ATOM 232 SG CYS A 18 8.188 4.845 0.705 1.00 0.00 S ATOM 0 H CYS A 18 6.713 2.004 3.455 1.00 0.00 H new ATOM 0 HA CYS A 18 7.328 2.116 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.880 3.968 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.596 3.873 2.868 1.00 0.00 H new ATOM 0 HG CYS A 18 7.406 5.880 0.788 1.00 0.00 H new ATOM 237 N ALA A 19 9.914 2.124 0.445 1.00 0.00 N ATOM 238 CA ALA A 19 11.287 1.719 0.174 1.00 0.00 C ATOM 239 C ALA A 19 12.248 2.893 0.334 1.00 0.00 C ATOM 240 O ALA A 19 13.438 2.778 0.040 1.00 0.00 O ATOM 241 CB ALA A 19 11.398 1.132 -1.226 1.00 0.00 C ATOM 0 H ALA A 19 9.500 2.719 -0.273 1.00 0.00 H new ATOM 0 HA ALA A 19 11.564 0.955 0.900 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.429 0.834 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.748 0.261 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.097 1.880 -1.959 1.00 0.00 H new ATOM 247 N TYR A 20 11.724 4.020 0.802 1.00 0.00 N ATOM 248 CA TYR A 20 12.534 5.216 0.998 1.00 0.00 C ATOM 249 C TYR A 20 12.426 5.717 2.435 1.00 0.00 C ATOM 250 O TYR A 20 13.417 6.133 3.037 1.00 0.00 O ATOM 251 CB TYR A 20 12.101 6.316 0.029 1.00 0.00 C ATOM 252 CG TYR A 20 12.645 7.682 0.381 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.017 8.479 1.330 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.788 8.176 -0.236 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.511 9.728 1.654 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.290 9.423 0.083 1.00 0.00 C ATOM 257 CZ TYR A 20 13.647 10.195 1.028 1.00 0.00 C ATOM 258 OH TYR A 20 14.143 11.438 1.349 1.00 0.00 O ATOM 0 H TYR A 20 10.741 4.130 1.053 1.00 0.00 H new ATOM 0 HA TYR A 20 13.574 4.956 0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.428 6.052 -0.977 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.012 6.362 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.127 8.116 1.823 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.293 7.575 -0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.010 10.335 2.394 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.181 9.791 -0.405 1.00 0.00 H new ATOM 0 HH TYR A 20 14.948 11.616 0.819 1.00 0.00 H new ATOM 268 N CYS A 21 11.215 5.674 2.980 1.00 0.00 N ATOM 269 CA CYS A 21 10.975 6.123 4.346 1.00 0.00 C ATOM 270 C CYS A 21 10.522 4.963 5.228 1.00 0.00 C ATOM 271 O CYS A 21 10.443 5.092 6.450 1.00 0.00 O ATOM 272 CB CYS A 21 9.921 7.232 4.363 1.00 0.00 C ATOM 273 SG CYS A 21 8.241 6.669 3.940 1.00 0.00 S ATOM 0 H CYS A 21 10.384 5.333 2.496 1.00 0.00 H new ATOM 0 HA CYS A 21 11.912 6.515 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.902 7.685 5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.218 8.012 3.662 1.00 0.00 H new ATOM 0 HG CYS A 21 8.231 6.210 2.724 1.00 0.00 H new ATOM 278 N SER A 22 10.225 3.830 4.600 1.00 0.00 N ATOM 279 CA SER A 22 9.777 2.648 5.326 1.00 0.00 C ATOM 280 C SER A 22 8.468 2.925 6.059 1.00 0.00 C ATOM 281 O SER A 22 8.264 2.467 7.183 1.00 0.00 O ATOM 282 CB SER A 22 10.847 2.199 6.323 1.00 0.00 C ATOM 283 OG SER A 22 12.096 2.010 5.680 1.00 0.00 O ATOM 0 H SER A 22 10.287 3.706 3.589 1.00 0.00 H new ATOM 0 HA SER A 22 9.607 1.851 4.603 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.950 2.944 7.112 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.536 1.270 6.801 1.00 0.00 H new ATOM 0 HG SER A 22 12.763 1.725 6.339 1.00 0.00 H new ATOM 289 N ALA A 23 7.583 3.677 5.413 1.00 0.00 N ATOM 290 CA ALA A 23 6.292 4.013 6.000 1.00 0.00 C ATOM 291 C ALA A 23 5.167 3.216 5.349 1.00 0.00 C ATOM 292 O ALA A 23 5.304 2.740 4.223 1.00 0.00 O ATOM 293 CB ALA A 23 6.027 5.506 5.871 1.00 0.00 C ATOM 0 H ALA A 23 7.737 4.065 4.482 1.00 0.00 H new ATOM 0 HA ALA A 23 6.322 3.750 7.057 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.060 5.743 6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.809 6.060 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.022 5.785 4.817 1.00 0.00 H new ATOM 299 N GLU A 24 4.057 3.074 6.066 1.00 0.00 N ATOM 300 CA GLU A 24 2.909 2.333 5.557 1.00 0.00 C ATOM 301 C GLU A 24 2.645 2.676 4.094 1.00 0.00 C ATOM 302 O GLU A 24 2.212 3.782 3.773 1.00 0.00 O ATOM 303 CB GLU A 24 1.666 2.635 6.396 1.00 0.00 C ATOM 304 CG GLU A 24 1.470 1.679 7.561 1.00 0.00 C ATOM 305 CD GLU A 24 0.441 2.177 8.557 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.748 2.268 8.187 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.825 2.475 9.707 1.00 0.00 O ATOM 0 H GLU A 24 3.928 3.462 7.000 1.00 0.00 H new ATOM 0 HA GLU A 24 3.136 1.269 5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.736 3.653 6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.786 2.596 5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.160 0.706 7.180 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.422 1.533 8.071 1.00 0.00 H new ATOM 314 N ALA A 25 2.911 1.719 3.210 1.00 0.00 N ATOM 315 CA ALA A 25 2.701 1.919 1.782 1.00 0.00 C ATOM 316 C ALA A 25 1.291 1.507 1.371 1.00 0.00 C ATOM 317 O ALA A 25 0.664 0.672 2.022 1.00 0.00 O ATOM 318 CB ALA A 25 3.734 1.139 0.983 1.00 0.00 C ATOM 0 H ALA A 25 3.272 0.798 3.458 1.00 0.00 H new ATOM 0 HA ALA A 25 2.818 2.981 1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.565 1.297 -0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.734 1.483 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.644 0.077 1.211 1.00 0.00 H new ATOM 324 N SER A 26 0.799 2.099 0.288 1.00 0.00 N ATOM 325 CA SER A 26 -0.539 1.797 -0.207 1.00 0.00 C ATOM 326 C SER A 26 -0.497 1.402 -1.680 1.00 0.00 C ATOM 327 O SER A 26 -1.273 0.560 -2.132 1.00 0.00 O ATOM 328 CB SER A 26 -1.461 3.004 -0.017 1.00 0.00 C ATOM 329 OG SER A 26 -2.026 3.014 1.283 1.00 0.00 O ATOM 0 H SER A 26 1.307 2.791 -0.264 1.00 0.00 H new ATOM 0 HA SER A 26 -0.930 0.956 0.366 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.899 3.924 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.256 2.979 -0.762 1.00 0.00 H new ATOM 0 HG SER A 26 -2.609 3.795 1.380 1.00 0.00 H new ATOM 335 N LYS A 27 0.415 2.017 -2.425 1.00 0.00 N ATOM 336 CA LYS A 27 0.561 1.731 -3.848 1.00 0.00 C ATOM 337 C LYS A 27 1.937 1.146 -4.146 1.00 0.00 C ATOM 338 O LYS A 27 2.943 1.581 -3.585 1.00 0.00 O ATOM 339 CB LYS A 27 0.347 3.004 -4.670 1.00 0.00 C ATOM 340 CG LYS A 27 -0.927 3.751 -4.315 1.00 0.00 C ATOM 341 CD LYS A 27 -2.154 2.869 -4.478 1.00 0.00 C ATOM 342 CE LYS A 27 -3.379 3.685 -4.859 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.328 4.134 -6.278 1.00 0.00 N ATOM 0 H LYS A 27 1.065 2.717 -2.067 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.195 0.996 -4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.200 3.668 -4.525 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.322 2.743 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.867 4.106 -3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.023 4.631 -4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.964 2.117 -5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.346 2.335 -3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.277 3.088 -4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.454 4.554 -4.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.267 4.475 -6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.635 4.904 -6.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.047 3.337 -6.884 1.00 0.00 H new ATOM 357 N ARG A 28 1.975 0.157 -5.033 1.00 0.00 N ATOM 358 CA ARG A 28 3.229 -0.487 -5.406 1.00 0.00 C ATOM 359 C ARG A 28 3.768 0.087 -6.713 1.00 0.00 C ATOM 360 O ARG A 28 3.060 0.792 -7.433 1.00 0.00 O ATOM 361 CB ARG A 28 3.029 -1.998 -5.545 1.00 0.00 C ATOM 362 CG ARG A 28 3.023 -2.736 -4.216 1.00 0.00 C ATOM 363 CD ARG A 28 3.188 -4.235 -4.411 1.00 0.00 C ATOM 364 NE ARG A 28 1.901 -4.918 -4.513 1.00 0.00 N ATOM 365 CZ ARG A 28 1.184 -4.972 -5.630 1.00 0.00 C ATOM 366 NH1 ARG A 28 1.626 -4.385 -6.734 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.023 -5.613 -5.644 1.00 0.00 N ATOM 0 H ARG A 28 1.152 -0.216 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 28 3.956 -0.294 -4.617 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.086 -2.185 -6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.821 -2.405 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.828 -2.359 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.088 -2.537 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.770 -4.421 -5.314 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.753 -4.649 -3.576 1.00 0.00 H new ATOM 0 HE ARG A 28 1.533 -5.379 -3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.518 -3.891 -6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.074 -4.428 -7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.320 -6.065 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.527 -5.654 -6.502 1.00 0.00 H new ATOM 381 N CYS A 29 5.026 -0.219 -7.013 1.00 0.00 N ATOM 382 CA CYS A 29 5.661 0.267 -8.232 1.00 0.00 C ATOM 383 C CYS A 29 4.845 -0.119 -9.462 1.00 0.00 C ATOM 384 O CYS A 29 4.695 -1.301 -9.774 1.00 0.00 O ATOM 385 CB CYS A 29 7.080 -0.293 -8.351 1.00 0.00 C ATOM 386 SG CYS A 29 8.121 0.572 -9.569 1.00 0.00 S ATOM 0 H CYS A 29 5.626 -0.801 -6.428 1.00 0.00 H new ATOM 0 HA CYS A 29 5.710 1.355 -8.177 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.562 -0.241 -7.375 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.022 -1.347 -8.622 1.00 0.00 H new ATOM 0 HG CYS A 29 9.042 1.249 -8.950 1.00 0.00 H new ATOM 391 N SER A 30 4.321 0.885 -10.157 1.00 0.00 N ATOM 392 CA SER A 30 3.517 0.651 -11.351 1.00 0.00 C ATOM 393 C SER A 30 4.385 0.145 -12.500 1.00 0.00 C ATOM 394 O SER A 30 3.888 -0.138 -13.590 1.00 0.00 O ATOM 395 CB SER A 30 2.798 1.935 -11.768 1.00 0.00 C ATOM 396 OG SER A 30 1.693 1.652 -12.609 1.00 0.00 O ATOM 0 H SER A 30 4.439 1.869 -9.914 1.00 0.00 H new ATOM 0 HA SER A 30 2.775 -0.112 -11.115 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.456 2.468 -10.881 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.495 2.593 -12.287 1.00 0.00 H new ATOM 0 HG SER A 30 1.960 1.003 -13.293 1.00 0.00 H new ATOM 402 N ARG A 31 5.685 0.035 -12.246 1.00 0.00 N ATOM 403 CA ARG A 31 6.623 -0.435 -13.258 1.00 0.00 C ATOM 404 C ARG A 31 6.781 -1.951 -13.191 1.00 0.00 C ATOM 405 O ARG A 31 6.733 -2.637 -14.212 1.00 0.00 O ATOM 406 CB ARG A 31 7.984 0.239 -13.075 1.00 0.00 C ATOM 407 CG ARG A 31 7.949 1.746 -13.273 1.00 0.00 C ATOM 408 CD ARG A 31 9.288 2.383 -12.937 1.00 0.00 C ATOM 409 NE ARG A 31 9.286 3.823 -13.181 1.00 0.00 N ATOM 410 CZ ARG A 31 8.656 4.698 -12.405 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.983 4.282 -11.342 1.00 0.00 N ATOM 412 NH2 ARG A 31 8.700 5.993 -12.692 1.00 0.00 N ATOM 0 H ARG A 31 6.112 0.265 -11.349 1.00 0.00 H new ATOM 0 HA ARG A 31 6.224 -0.172 -14.237 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.356 0.021 -12.074 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.693 -0.195 -13.780 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.686 1.972 -14.306 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.171 2.179 -12.644 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.527 2.193 -11.891 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.072 1.915 -13.533 1.00 0.00 H new ATOM 0 HE ARG A 31 9.796 4.176 -13.991 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.948 3.288 -11.118 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.500 4.956 -10.748 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.218 6.317 -13.509 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.216 6.664 -12.096 1.00 0.00 H new ATOM 426 N CYS A 32 6.971 -2.468 -11.981 1.00 0.00 N ATOM 427 CA CYS A 32 7.138 -3.902 -11.779 1.00 0.00 C ATOM 428 C CYS A 32 6.137 -4.426 -10.753 1.00 0.00 C ATOM 429 O CYS A 32 5.818 -5.615 -10.735 1.00 0.00 O ATOM 430 CB CYS A 32 8.564 -4.211 -11.321 1.00 0.00 C ATOM 431 SG CYS A 32 9.082 -3.297 -9.833 1.00 0.00 S ATOM 0 H CYS A 32 7.013 -1.914 -11.125 1.00 0.00 H new ATOM 0 HA CYS A 32 6.953 -4.402 -12.730 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.648 -5.280 -11.125 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.253 -3.981 -12.134 1.00 0.00 H new ATOM 0 HG CYS A 32 8.686 -2.062 -9.923 1.00 0.00 H new ATOM 436 N GLN A 33 5.647 -3.531 -9.902 1.00 0.00 N ATOM 437 CA GLN A 33 4.683 -3.904 -8.873 1.00 0.00 C ATOM 438 C GLN A 33 5.298 -4.888 -7.883 1.00 0.00 C ATOM 439 O GLN A 33 4.597 -5.712 -7.296 1.00 0.00 O ATOM 440 CB GLN A 33 3.435 -4.516 -9.511 1.00 0.00 C ATOM 441 CG GLN A 33 2.955 -3.770 -10.745 1.00 0.00 C ATOM 442 CD GLN A 33 3.623 -4.254 -12.017 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.325 -5.340 -12.514 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.534 -3.448 -12.551 1.00 0.00 N ATOM 0 H GLN A 33 5.901 -2.543 -9.904 1.00 0.00 H new ATOM 0 HA GLN A 33 4.399 -3.001 -8.332 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.645 -5.551 -9.781 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.633 -4.536 -8.774 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.875 -3.888 -10.839 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.150 -2.705 -10.620 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.750 -2.556 -12.105 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.017 -3.721 -13.407 1.00 0.00 H new ATOM 453 N ASN A 34 6.611 -4.797 -7.702 1.00 0.00 N ATOM 454 CA ASN A 34 7.320 -5.680 -6.784 1.00 0.00 C ATOM 455 C ASN A 34 7.831 -4.908 -5.571 1.00 0.00 C ATOM 456 O ASN A 34 8.441 -5.482 -4.670 1.00 0.00 O ATOM 457 CB ASN A 34 8.490 -6.360 -7.498 1.00 0.00 C ATOM 458 CG ASN A 34 8.062 -7.607 -8.249 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.475 -8.718 -7.915 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.232 -7.428 -9.269 1.00 0.00 N ATOM 0 H ASN A 34 7.206 -4.120 -8.179 1.00 0.00 H new ATOM 0 HA ASN A 34 6.620 -6.442 -6.440 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.945 -5.657 -8.196 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.255 -6.623 -6.767 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.911 -8.230 -9.812 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.915 -6.489 -9.510 1.00 0.00 H new ATOM 467 N GLU A 35 7.575 -3.603 -5.557 1.00 0.00 N ATOM 468 CA GLU A 35 8.009 -2.753 -4.455 1.00 0.00 C ATOM 469 C GLU A 35 6.841 -1.944 -3.899 1.00 0.00 C ATOM 470 O GLU A 35 5.775 -1.873 -4.510 1.00 0.00 O ATOM 471 CB GLU A 35 9.122 -1.810 -4.917 1.00 0.00 C ATOM 472 CG GLU A 35 9.951 -1.241 -3.777 1.00 0.00 C ATOM 473 CD GLU A 35 10.183 -2.247 -2.666 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.654 -3.364 -2.966 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.893 -1.917 -1.497 1.00 0.00 O ATOM 0 H GLU A 35 7.070 -3.113 -6.295 1.00 0.00 H new ATOM 0 HA GLU A 35 8.393 -3.396 -3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.780 -2.346 -5.601 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.680 -0.987 -5.479 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.913 -0.905 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.448 -0.364 -3.369 1.00 0.00 H new ATOM 482 N TRP A 36 7.050 -1.337 -2.736 1.00 0.00 N ATOM 483 CA TRP A 36 6.014 -0.534 -2.097 1.00 0.00 C ATOM 484 C TRP A 36 6.512 0.881 -1.825 1.00 0.00 C ATOM 485 O TRP A 36 7.706 1.100 -1.618 1.00 0.00 O ATOM 486 CB TRP A 36 5.565 -1.190 -0.790 1.00 0.00 C ATOM 487 CG TRP A 36 4.739 -2.424 -0.998 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.175 -3.717 -0.957 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.337 -2.479 -1.281 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.128 -4.574 -1.197 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.989 -3.839 -1.398 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.341 -1.513 -1.445 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.689 -4.253 -1.673 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.051 -1.925 -1.718 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.734 -3.286 -1.829 1.00 0.00 C ATOM 0 H TRP A 36 7.927 -1.386 -2.217 1.00 0.00 H new ATOM 0 HA TRP A 36 5.164 -0.475 -2.777 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.445 -1.445 -0.199 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.989 -0.469 -0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.193 -4.022 -0.764 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.189 -5.592 -1.222 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.576 -0.462 -1.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.443 -5.301 -1.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.274 -1.186 -1.848 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.284 -3.577 -2.042 1.00 0.00 H new ATOM 506 N TYR A 37 5.591 1.839 -1.825 1.00 0.00 N ATOM 507 CA TYR A 37 5.939 3.233 -1.580 1.00 0.00 C ATOM 508 C TYR A 37 4.732 4.014 -1.069 1.00 0.00 C ATOM 509 O TYR A 37 3.680 4.043 -1.709 1.00 0.00 O ATOM 510 CB TYR A 37 6.475 3.880 -2.859 1.00 0.00 C ATOM 511 CG TYR A 37 7.771 3.273 -3.346 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.991 3.679 -2.819 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.776 2.296 -4.334 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.179 3.128 -3.262 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.959 1.739 -4.782 1.00 0.00 C ATOM 516 CZ TYR A 37 10.157 2.159 -4.243 1.00 0.00 C ATOM 517 OH TYR A 37 11.337 1.607 -4.687 1.00 0.00 O ATOM 0 H TYR A 37 4.598 1.675 -1.992 1.00 0.00 H new ATOM 0 HA TYR A 37 6.716 3.258 -0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.724 3.791 -3.644 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.626 4.945 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.011 4.438 -2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.840 1.966 -4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.119 3.455 -2.842 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.945 0.979 -5.550 1.00 0.00 H new ATOM 0 HH TYR A 37 12.068 1.878 -4.094 1.00 0.00 H new ATOM 527 N CYS A 38 4.891 4.647 0.088 1.00 0.00 N ATOM 528 CA CYS A 38 3.816 5.429 0.687 1.00 0.00 C ATOM 529 C CYS A 38 3.383 6.559 -0.243 1.00 0.00 C ATOM 530 O CYS A 38 2.194 6.863 -0.356 1.00 0.00 O ATOM 531 CB CYS A 38 4.264 6.005 2.032 1.00 0.00 C ATOM 532 SG CYS A 38 5.376 7.441 1.893 1.00 0.00 S ATOM 0 H CYS A 38 5.755 4.634 0.630 1.00 0.00 H new ATOM 0 HA CYS A 38 2.965 4.767 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.382 6.296 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.767 5.223 2.600 1.00 0.00 H new ATOM 0 HG CYS A 38 6.440 7.237 2.611 1.00 0.00 H new ATOM 537 N CYS A 39 4.353 7.177 -0.907 1.00 0.00 N ATOM 538 CA CYS A 39 4.073 8.274 -1.826 1.00 0.00 C ATOM 539 C CYS A 39 4.881 8.126 -3.111 1.00 0.00 C ATOM 540 O CYS A 39 5.861 7.383 -3.158 1.00 0.00 O ATOM 541 CB CYS A 39 4.387 9.616 -1.164 1.00 0.00 C ATOM 542 SG CYS A 39 3.184 10.120 0.089 1.00 0.00 S ATOM 0 H CYS A 39 5.341 6.937 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 39 3.013 8.242 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.373 9.560 -0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.438 10.386 -1.934 1.00 0.00 H new ATOM 0 HG CYS A 39 2.388 9.126 0.351 1.00 0.00 H new ATOM 548 N ARG A 40 4.461 8.837 -4.153 1.00 0.00 N ATOM 549 CA ARG A 40 5.144 8.782 -5.440 1.00 0.00 C ATOM 550 C ARG A 40 6.582 9.279 -5.314 1.00 0.00 C ATOM 551 O ARG A 40 7.512 8.647 -5.813 1.00 0.00 O ATOM 552 CB ARG A 40 4.393 9.620 -6.476 1.00 0.00 C ATOM 553 CG ARG A 40 5.109 9.721 -7.813 1.00 0.00 C ATOM 554 CD ARG A 40 4.780 8.539 -8.712 1.00 0.00 C ATOM 555 NE ARG A 40 5.470 8.619 -9.996 1.00 0.00 N ATOM 556 CZ ARG A 40 5.380 7.687 -10.938 1.00 0.00 C ATOM 557 NH1 ARG A 40 4.633 6.610 -10.740 1.00 0.00 N ATOM 558 NH2 ARG A 40 6.039 7.831 -12.081 1.00 0.00 N ATOM 0 H ARG A 40 3.652 9.457 -4.131 1.00 0.00 H new ATOM 0 HA ARG A 40 5.164 7.743 -5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.405 9.187 -6.634 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.241 10.623 -6.078 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.824 10.648 -8.310 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.186 9.765 -7.648 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.057 7.613 -8.209 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.704 8.500 -8.881 1.00 0.00 H new ATOM 0 HE ARG A 40 6.053 9.435 -10.180 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.126 6.496 -9.863 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.566 5.896 -11.465 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.615 8.658 -12.237 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.969 7.115 -12.804 1.00 0.00 H new ATOM 572 N GLU A 41 6.753 10.414 -4.645 1.00 0.00 N ATOM 573 CA GLU A 41 8.077 10.996 -4.455 1.00 0.00 C ATOM 574 C GLU A 41 9.075 9.938 -3.991 1.00 0.00 C ATOM 575 O GLU A 41 10.124 9.746 -4.606 1.00 0.00 O ATOM 576 CB GLU A 41 8.017 12.136 -3.437 1.00 0.00 C ATOM 577 CG GLU A 41 8.990 13.266 -3.729 1.00 0.00 C ATOM 578 CD GLU A 41 8.965 14.347 -2.667 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.127 15.266 -2.775 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.785 14.274 -1.728 1.00 0.00 O ATOM 0 H GLU A 41 5.992 10.949 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 41 8.412 11.392 -5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.004 12.537 -3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.225 11.737 -2.444 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.999 12.861 -3.806 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.749 13.707 -4.696 1.00 0.00 H new ATOM 587 N CYS A 42 8.739 9.254 -2.902 1.00 0.00 N ATOM 588 CA CYS A 42 9.604 8.216 -2.354 1.00 0.00 C ATOM 589 C CYS A 42 10.018 7.225 -3.438 1.00 0.00 C ATOM 590 O CYS A 42 11.205 6.958 -3.627 1.00 0.00 O ATOM 591 CB CYS A 42 8.894 7.479 -1.217 1.00 0.00 C ATOM 592 SG CYS A 42 8.922 8.364 0.375 1.00 0.00 S ATOM 0 H CYS A 42 7.874 9.400 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 42 10.502 8.695 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.857 7.303 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.359 6.502 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 42 10.135 8.756 0.633 1.00 0.00 H new ATOM 597 N GLN A 43 9.032 6.684 -4.145 1.00 0.00 N ATOM 598 CA GLN A 43 9.294 5.722 -5.209 1.00 0.00 C ATOM 599 C GLN A 43 10.258 6.299 -6.239 1.00 0.00 C ATOM 600 O GLN A 43 10.810 5.571 -7.065 1.00 0.00 O ATOM 601 CB GLN A 43 7.986 5.313 -5.889 1.00 0.00 C ATOM 602 CG GLN A 43 8.176 4.323 -7.027 1.00 0.00 C ATOM 603 CD GLN A 43 6.888 4.039 -7.775 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.808 4.454 -7.353 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.995 3.328 -8.891 1.00 0.00 N ATOM 0 H GLN A 43 8.045 6.895 -4.001 1.00 0.00 H new ATOM 0 HA GLN A 43 9.754 4.840 -4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.321 4.875 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.491 6.205 -6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.918 4.714 -7.724 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.574 3.390 -6.629 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.910 3.004 -9.204 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.162 3.105 -9.436 1.00 0.00 H new ATOM 614 N VAL A 44 10.457 7.612 -6.186 1.00 0.00 N ATOM 615 CA VAL A 44 11.356 8.288 -7.114 1.00 0.00 C ATOM 616 C VAL A 44 12.731 8.500 -6.492 1.00 0.00 C ATOM 617 O VAL A 44 13.754 8.402 -7.170 1.00 0.00 O ATOM 618 CB VAL A 44 10.788 9.650 -7.554 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.664 10.271 -8.632 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.355 9.497 -8.042 1.00 0.00 C ATOM 0 H VAL A 44 10.007 8.229 -5.510 1.00 0.00 H new ATOM 0 HA VAL A 44 11.452 7.643 -7.988 1.00 0.00 H new ATOM 0 HB VAL A 44 10.785 10.318 -6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.247 11.233 -8.930 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.671 10.417 -8.243 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.702 9.608 -9.496 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.969 10.469 -8.349 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.331 8.813 -8.890 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.737 9.099 -7.237 1.00 0.00 H new ATOM 630 N LYS A 45 12.749 8.790 -5.195 1.00 0.00 N ATOM 631 CA LYS A 45 13.999 9.015 -4.478 1.00 0.00 C ATOM 632 C LYS A 45 14.807 7.726 -4.377 1.00 0.00 C ATOM 633 O LYS A 45 16.001 7.704 -4.679 1.00 0.00 O ATOM 634 CB LYS A 45 13.716 9.564 -3.078 1.00 0.00 C ATOM 635 CG LYS A 45 12.926 10.861 -3.081 1.00 0.00 C ATOM 636 CD LYS A 45 12.640 11.344 -1.669 1.00 0.00 C ATOM 637 CE LYS A 45 12.106 12.768 -1.664 1.00 0.00 C ATOM 638 NZ LYS A 45 13.202 13.771 -1.565 1.00 0.00 N ATOM 0 H LYS A 45 11.912 8.875 -4.619 1.00 0.00 H new ATOM 0 HA LYS A 45 14.583 9.746 -5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.167 8.815 -2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.663 9.726 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.483 11.626 -3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.986 10.714 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 45 11.915 10.681 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.552 11.294 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.534 12.944 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.420 12.896 -0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.797 14.729 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.733 13.619 -0.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.843 13.666 -2.377 1.00 0.00 H new ATOM 652 N HIS A 46 14.149 6.652 -3.951 1.00 0.00 N ATOM 653 CA HIS A 46 14.807 5.358 -3.811 1.00 0.00 C ATOM 654 C HIS A 46 15.055 4.725 -5.177 1.00 0.00 C ATOM 655 O HIS A 46 15.748 3.713 -5.287 1.00 0.00 O ATOM 656 CB HIS A 46 13.961 4.422 -2.949 1.00 0.00 C ATOM 657 CG HIS A 46 14.533 3.043 -2.821 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.001 1.945 -3.464 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.598 2.588 -2.121 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.713 0.874 -3.163 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.688 1.237 -2.350 1.00 0.00 N ATOM 0 H HIS A 46 13.161 6.653 -3.697 1.00 0.00 H new ATOM 0 HA HIS A 46 15.769 5.518 -3.323 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.854 4.855 -1.955 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.961 4.353 -3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.255 3.177 -1.498 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.529 -0.128 -3.521 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.394 0.615 -1.956 1.00 0.00 H new ATOM 669 N TRP A 47 14.484 5.326 -6.215 1.00 0.00 N ATOM 670 CA TRP A 47 14.643 4.820 -7.574 1.00 0.00 C ATOM 671 C TRP A 47 16.080 4.378 -7.825 1.00 0.00 C ATOM 672 O TRP A 47 16.338 3.207 -8.103 1.00 0.00 O ATOM 673 CB TRP A 47 14.241 5.891 -8.589 1.00 0.00 C ATOM 674 CG TRP A 47 14.281 5.410 -10.007 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.054 5.904 -11.019 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.514 4.341 -10.572 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.814 5.206 -12.178 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.874 4.242 -11.930 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.560 3.456 -10.062 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.311 3.295 -12.782 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.002 2.517 -10.908 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.380 2.442 -12.256 1.00 0.00 C ATOM 0 H TRP A 47 13.907 6.164 -6.142 1.00 0.00 H new ATOM 0 HA TRP A 47 13.991 3.955 -7.692 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.234 6.239 -8.359 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.906 6.748 -8.485 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.751 6.723 -10.922 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.263 5.378 -13.077 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.264 3.505 -9.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.599 3.236 -13.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.263 1.830 -10.525 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.927 1.696 -12.892 1.00 0.00 H new ATOM 693 N GLU A 48 17.011 5.321 -7.726 1.00 0.00 N ATOM 694 CA GLU A 48 18.423 5.026 -7.944 1.00 0.00 C ATOM 695 C GLU A 48 18.779 3.644 -7.405 1.00 0.00 C ATOM 696 O GLU A 48 19.653 2.962 -7.941 1.00 0.00 O ATOM 697 CB GLU A 48 19.298 6.088 -7.275 1.00 0.00 C ATOM 698 CG GLU A 48 20.785 5.892 -7.517 1.00 0.00 C ATOM 699 CD GLU A 48 21.630 6.965 -6.857 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.352 8.162 -7.082 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.568 6.607 -6.115 1.00 0.00 O ATOM 0 H GLU A 48 16.814 6.295 -7.496 1.00 0.00 H new ATOM 0 HA GLU A 48 18.609 5.037 -9.018 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.005 7.072 -7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.109 6.079 -6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.085 4.915 -7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.978 5.892 -8.590 1.00 0.00 H new ATOM 708 N LYS A 49 18.097 3.236 -6.341 1.00 0.00 N ATOM 709 CA LYS A 49 18.339 1.936 -5.728 1.00 0.00 C ATOM 710 C LYS A 49 17.347 0.898 -6.243 1.00 0.00 C ATOM 711 O LYS A 49 17.690 -0.271 -6.418 1.00 0.00 O ATOM 712 CB LYS A 49 18.240 2.040 -4.204 1.00 0.00 C ATOM 713 CG LYS A 49 19.182 3.068 -3.602 1.00 0.00 C ATOM 714 CD LYS A 49 18.609 3.674 -2.332 1.00 0.00 C ATOM 715 CE LYS A 49 19.625 4.563 -1.631 1.00 0.00 C ATOM 716 NZ LYS A 49 19.549 5.972 -2.105 1.00 0.00 N ATOM 0 H LYS A 49 17.371 3.788 -5.884 1.00 0.00 H new ATOM 0 HA LYS A 49 19.345 1.617 -5.999 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.216 2.295 -3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.453 1.064 -3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.141 2.599 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.373 3.858 -4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.720 4.257 -2.574 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.294 2.878 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 49 19.453 4.532 -0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.629 4.175 -1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 20.257 6.546 -1.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.738 6.005 -3.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.599 6.351 -1.916 1.00 0.00 H new ATOM 730 N HIS A 50 16.114 1.334 -6.485 1.00 0.00 N ATOM 731 CA HIS A 50 15.072 0.442 -6.983 1.00 0.00 C ATOM 732 C HIS A 50 15.340 0.050 -8.432 1.00 0.00 C ATOM 733 O HIS A 50 15.485 -1.130 -8.750 1.00 0.00 O ATOM 734 CB HIS A 50 13.702 1.111 -6.867 1.00 0.00 C ATOM 735 CG HIS A 50 12.566 0.223 -7.273 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.441 -1.082 -6.844 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.500 0.459 -8.072 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.347 -1.610 -7.363 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.757 -0.696 -8.112 1.00 0.00 N ATOM 0 H HIS A 50 15.812 2.298 -6.345 1.00 0.00 H new ATOM 0 HA HIS A 50 15.079 -0.462 -6.374 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.550 1.433 -5.837 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.691 2.008 -7.487 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.275 1.383 -8.583 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.995 -2.618 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.891 -0.826 -8.635 1.00 0.00 H new ATOM 747 N GLY A 51 15.403 1.048 -9.309 1.00 0.00 N ATOM 748 CA GLY A 51 15.652 0.786 -10.715 1.00 0.00 C ATOM 749 C GLY A 51 16.591 -0.384 -10.929 1.00 0.00 C ATOM 750 O GLY A 51 16.472 -1.114 -11.914 1.00 0.00 O ATOM 0 H GLY A 51 15.286 2.033 -9.071 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.706 0.585 -11.217 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.076 1.677 -11.178 1.00 0.00 H new ATOM 754 N LYS A 52 17.529 -0.564 -10.006 1.00 0.00 N ATOM 755 CA LYS A 52 18.494 -1.654 -10.098 1.00 0.00 C ATOM 756 C LYS A 52 17.789 -2.988 -10.316 1.00 0.00 C ATOM 757 O LYS A 52 18.118 -3.732 -11.240 1.00 0.00 O ATOM 758 CB LYS A 52 19.345 -1.716 -8.827 1.00 0.00 C ATOM 759 CG LYS A 52 20.246 -0.508 -8.638 1.00 0.00 C ATOM 760 CD LYS A 52 21.503 -0.865 -7.863 1.00 0.00 C ATOM 761 CE LYS A 52 22.086 0.349 -7.155 1.00 0.00 C ATOM 762 NZ LYS A 52 23.543 0.193 -6.895 1.00 0.00 N ATOM 0 H LYS A 52 17.642 0.031 -9.185 1.00 0.00 H new ATOM 0 HA LYS A 52 19.142 -1.462 -10.953 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.686 -1.806 -7.963 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.959 -2.616 -8.855 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.521 -0.102 -9.612 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.701 0.274 -8.109 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.273 -1.639 -7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.245 -1.282 -8.544 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.919 1.239 -7.762 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.563 0.505 -6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.902 1.041 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.701 -0.641 -6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 24.045 0.070 -7.797 1.00 0.00 H new ATOM 776 N THR A 53 16.816 -3.285 -9.461 1.00 0.00 N ATOM 777 CA THR A 53 16.064 -4.530 -9.561 1.00 0.00 C ATOM 778 C THR A 53 14.687 -4.292 -10.169 1.00 0.00 C ATOM 779 O THR A 53 13.966 -5.239 -10.488 1.00 0.00 O ATOM 780 CB THR A 53 15.895 -5.197 -8.182 1.00 0.00 C ATOM 781 OG1 THR A 53 15.080 -4.377 -7.338 1.00 0.00 O ATOM 782 CG2 THR A 53 17.247 -5.426 -7.523 1.00 0.00 C ATOM 0 H THR A 53 16.530 -2.680 -8.691 1.00 0.00 H new ATOM 0 HA THR A 53 16.636 -5.194 -10.210 1.00 0.00 H new ATOM 0 HB THR A 53 15.411 -6.163 -8.327 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.976 -4.809 -6.464 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.103 -5.898 -6.551 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.854 -6.074 -8.154 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.754 -4.470 -7.391 1.00 0.00 H new ATOM 790 N CYS A 54 14.326 -3.024 -10.330 1.00 0.00 N ATOM 791 CA CYS A 54 13.035 -2.661 -10.901 1.00 0.00 C ATOM 792 C CYS A 54 12.752 -3.472 -12.163 1.00 0.00 C ATOM 793 O CYS A 54 13.648 -4.102 -12.723 1.00 0.00 O ATOM 794 CB CYS A 54 12.998 -1.166 -11.224 1.00 0.00 C ATOM 795 SG CYS A 54 11.345 -0.541 -11.665 1.00 0.00 S ATOM 0 H CYS A 54 14.911 -2.229 -10.072 1.00 0.00 H new ATOM 0 HA CYS A 54 12.264 -2.886 -10.164 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.367 -0.610 -10.362 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.682 -0.966 -12.049 1.00 0.00 H new ATOM 0 HG CYS A 54 11.378 0.756 -11.740 1.00 0.00 H new