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 140:sc= -0.87 USER MOD Set 1.2: A 21 CYS SG : rot -64:sc= -1.15! USER MOD Set 1.3: A 38 CYS SG : rot -127:sc= 0.629 USER MOD Set 1.4: A 39 CYS SG : rot 18:sc=0.000787 USER MOD Set 1.5: A 42 CYS SG : rot -60:sc= 1.12 USER MOD Set 2.1: A 29 CYS SG : rot 170:sc= -1.3 USER MOD Set 2.2: A 32 CYS SG : rot -40:sc= 0.0608 USER MOD Set 2.3: A 37 TYR OH : rot 15:sc= 0.756 USER MOD Set 2.4: A 43 GLN : amide:sc= -0.673 K(o=-5.9,f=-4.4) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -3.72 K(o=-5.9,f=-9.2!) USER MOD Set 2.6: A 50 HIS : no HE2:sc= -1.27 X(o=-5.9,f=-5.9) USER MOD Set 2.7: A 54 CYS SG : rot 177:sc= 0.29! USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0706 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -8.65! C(o=-8.7!,f=-4.7!) USER MOD Single : A 34 ASN : amide:sc= 1.02 K(o=1,f=-0.21) 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 -0.614 -3.996 6.156 1.00 0.00 N ATOM 166 CA ARG A 15 -0.208 -3.037 5.136 1.00 0.00 C ATOM 167 C ARG A 15 1.294 -3.119 4.880 1.00 0.00 C ATOM 168 O ARG A 15 2.085 -3.429 5.771 1.00 0.00 O ATOM 169 CB ARG A 15 -0.587 -1.617 5.561 1.00 0.00 C ATOM 170 CG ARG A 15 -0.648 -1.428 7.067 1.00 0.00 C ATOM 171 CD ARG A 15 -1.580 -0.289 7.448 1.00 0.00 C ATOM 172 NE ARG A 15 -1.515 0.018 8.875 1.00 0.00 N ATOM 173 CZ ARG A 15 -2.508 0.584 9.551 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.638 0.903 8.934 1.00 0.00 N ATOM 175 NH2 ARG A 15 -2.374 0.832 10.847 1.00 0.00 N ATOM 0 HA ARG A 15 -0.731 -3.284 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.137 -0.917 5.145 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.557 -1.365 5.132 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.988 -2.351 7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.352 -1.225 7.450 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.319 0.600 6.874 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.603 -0.553 7.180 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.660 -0.215 9.380 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.746 0.714 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.399 1.338 9.456 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.507 0.588 11.326 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.138 1.267 11.365 1.00 0.00 H new ATOM 189 N PRO A 16 1.699 -2.836 3.633 1.00 0.00 N ATOM 190 CA PRO A 16 3.108 -2.871 3.231 1.00 0.00 C ATOM 191 C PRO A 16 3.918 -1.740 3.855 1.00 0.00 C ATOM 192 O PRO A 16 3.478 -1.105 4.814 1.00 0.00 O ATOM 193 CB PRO A 16 3.047 -2.708 1.710 1.00 0.00 C ATOM 194 CG PRO A 16 1.766 -1.990 1.457 1.00 0.00 C ATOM 195 CD PRO A 16 0.812 -2.459 2.520 1.00 0.00 C ATOM 0 HA PRO A 16 3.601 -3.787 3.556 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.900 -2.140 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.065 -3.675 1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.907 -0.910 1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.383 -2.215 0.462 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.116 -1.672 2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.214 -3.304 2.179 1.00 0.00 H new ATOM 203 N ARG A 17 5.102 -1.492 3.305 1.00 0.00 N ATOM 204 CA ARG A 17 5.973 -0.437 3.810 1.00 0.00 C ATOM 205 C ARG A 17 6.763 0.205 2.674 1.00 0.00 C ATOM 206 O ARG A 17 7.140 -0.463 1.710 1.00 0.00 O ATOM 207 CB ARG A 17 6.933 -0.998 4.860 1.00 0.00 C ATOM 208 CG ARG A 17 7.352 0.019 5.908 1.00 0.00 C ATOM 209 CD ARG A 17 6.185 0.412 6.801 1.00 0.00 C ATOM 210 NE ARG A 17 6.627 0.827 8.129 1.00 0.00 N ATOM 211 CZ ARG A 17 5.841 0.825 9.200 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.579 0.431 9.098 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.316 1.218 10.375 1.00 0.00 N ATOM 0 H ARG A 17 5.480 -2.007 2.510 1.00 0.00 H new ATOM 0 HA ARG A 17 5.347 0.327 4.272 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.460 -1.845 5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.823 -1.379 4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.155 -0.395 6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.750 0.907 5.416 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.629 1.225 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.500 -0.431 6.894 1.00 0.00 H new ATOM 0 HE ARG A 17 7.593 1.136 8.241 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.210 0.129 8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.977 0.430 9.921 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.286 1.522 10.457 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.711 1.216 11.196 1.00 0.00 H new ATOM 227 N CYS A 18 7.010 1.506 2.793 1.00 0.00 N ATOM 228 CA CYS A 18 7.753 2.240 1.776 1.00 0.00 C ATOM 229 C CYS A 18 9.171 1.692 1.639 1.00 0.00 C ATOM 230 O CYS A 18 9.631 0.915 2.474 1.00 0.00 O ATOM 231 CB CYS A 18 7.801 3.728 2.125 1.00 0.00 C ATOM 232 SG CYS A 18 8.156 4.814 0.706 1.00 0.00 S ATOM 0 H CYS A 18 6.706 2.073 3.584 1.00 0.00 H new ATOM 0 HA CYS A 18 7.239 2.114 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.845 4.019 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.562 3.887 2.889 1.00 0.00 H new ATOM 0 HG CYS A 18 7.418 5.882 0.781 1.00 0.00 H new ATOM 237 N ALA A 19 9.858 2.104 0.578 1.00 0.00 N ATOM 238 CA ALA A 19 11.224 1.658 0.332 1.00 0.00 C ATOM 239 C ALA A 19 12.212 2.809 0.476 1.00 0.00 C ATOM 240 O ALA A 19 13.414 2.639 0.268 1.00 0.00 O ATOM 241 CB ALA A 19 11.334 1.036 -1.052 1.00 0.00 C ATOM 0 H ALA A 19 9.491 2.746 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 19 11.474 0.904 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.359 0.707 -1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.662 0.180 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.059 1.774 -1.806 1.00 0.00 H new ATOM 247 N TYR A 20 11.700 3.982 0.834 1.00 0.00 N ATOM 248 CA TYR A 20 12.538 5.163 1.003 1.00 0.00 C ATOM 249 C TYR A 20 12.420 5.715 2.420 1.00 0.00 C ATOM 250 O TYR A 20 13.408 6.148 3.015 1.00 0.00 O ATOM 251 CB TYR A 20 12.148 6.240 -0.010 1.00 0.00 C ATOM 252 CG TYR A 20 12.729 7.601 0.299 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.153 8.422 1.261 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.854 8.066 -0.370 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.680 9.666 1.547 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.389 9.309 -0.090 1.00 0.00 C ATOM 257 CZ TYR A 20 13.798 10.105 0.869 1.00 0.00 C ATOM 258 OH TYR A 20 14.327 11.344 1.151 1.00 0.00 O ATOM 0 H TYR A 20 10.708 4.140 1.013 1.00 0.00 H new ATOM 0 HA TYR A 20 13.574 4.870 0.831 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.477 5.930 -1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.061 6.318 -0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.278 8.081 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.319 7.445 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.219 10.292 2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.265 9.655 -0.619 1.00 0.00 H new ATOM 0 HH TYR A 20 15.113 11.500 0.587 1.00 0.00 H new ATOM 268 N CYS A 21 11.205 5.697 2.957 1.00 0.00 N ATOM 269 CA CYS A 21 10.955 6.195 4.304 1.00 0.00 C ATOM 270 C CYS A 21 10.484 5.070 5.221 1.00 0.00 C ATOM 271 O CYS A 21 10.391 5.244 6.436 1.00 0.00 O ATOM 272 CB CYS A 21 9.910 7.313 4.271 1.00 0.00 C ATOM 273 SG CYS A 21 8.221 6.741 3.901 1.00 0.00 S ATOM 0 H CYS A 21 10.377 5.342 2.479 1.00 0.00 H new ATOM 0 HA CYS A 21 11.891 6.593 4.697 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.907 7.821 5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.205 8.049 3.523 1.00 0.00 H new ATOM 0 HG CYS A 21 8.185 6.243 2.701 1.00 0.00 H new ATOM 278 N SER A 22 10.188 3.917 4.630 1.00 0.00 N ATOM 279 CA SER A 22 9.724 2.765 5.393 1.00 0.00 C ATOM 280 C SER A 22 8.418 3.082 6.116 1.00 0.00 C ATOM 281 O SER A 22 8.232 2.713 7.275 1.00 0.00 O ATOM 282 CB SER A 22 10.788 2.333 6.404 1.00 0.00 C ATOM 283 OG SER A 22 12.039 2.128 5.771 1.00 0.00 O ATOM 0 H SER A 22 10.261 3.756 3.625 1.00 0.00 H new ATOM 0 HA SER A 22 9.544 1.947 4.695 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.889 3.094 7.178 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.472 1.415 6.899 1.00 0.00 H new ATOM 0 HG SER A 22 12.702 1.854 6.438 1.00 0.00 H new ATOM 289 N ALA A 23 7.517 3.770 5.422 1.00 0.00 N ATOM 290 CA ALA A 23 6.228 4.136 5.996 1.00 0.00 C ATOM 291 C ALA A 23 5.097 3.335 5.361 1.00 0.00 C ATOM 292 O ALA A 23 5.229 2.837 4.243 1.00 0.00 O ATOM 293 CB ALA A 23 5.980 5.627 5.828 1.00 0.00 C ATOM 0 H ALA A 23 7.656 4.085 4.462 1.00 0.00 H new ATOM 0 HA ALA A 23 6.252 3.900 7.060 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.014 5.886 6.261 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.767 6.186 6.335 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.981 5.879 4.767 1.00 0.00 H new ATOM 299 N GLU A 24 3.986 3.214 6.081 1.00 0.00 N ATOM 300 CA GLU A 24 2.833 2.471 5.587 1.00 0.00 C ATOM 301 C GLU A 24 2.563 2.798 4.121 1.00 0.00 C ATOM 302 O GLU A 24 2.137 3.904 3.789 1.00 0.00 O ATOM 303 CB GLU A 24 1.595 2.789 6.428 1.00 0.00 C ATOM 304 CG GLU A 24 1.399 1.845 7.603 1.00 0.00 C ATOM 305 CD GLU A 24 0.454 2.405 8.649 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.561 3.021 8.264 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.732 2.226 9.854 1.00 0.00 O ATOM 0 H GLU A 24 3.860 3.621 7.008 1.00 0.00 H new ATOM 0 HA GLU A 24 3.056 1.407 5.669 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.672 3.810 6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.712 2.749 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.010 0.894 7.239 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.365 1.639 8.064 1.00 0.00 H new ATOM 314 N ALA A 25 2.814 1.827 3.249 1.00 0.00 N ATOM 315 CA ALA A 25 2.596 2.010 1.819 1.00 0.00 C ATOM 316 C ALA A 25 1.181 1.605 1.422 1.00 0.00 C ATOM 317 O ALA A 25 0.525 0.836 2.125 1.00 0.00 O ATOM 318 CB ALA A 25 3.618 1.212 1.023 1.00 0.00 C ATOM 0 H ALA A 25 3.168 0.906 3.507 1.00 0.00 H new ATOM 0 HA ALA A 25 2.720 3.069 1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.443 1.358 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.622 1.552 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.522 0.154 1.265 1.00 0.00 H new ATOM 324 N SER A 26 0.715 2.129 0.293 1.00 0.00 N ATOM 325 CA SER A 26 -0.625 1.825 -0.195 1.00 0.00 C ATOM 326 C SER A 26 -0.583 1.371 -1.651 1.00 0.00 C ATOM 327 O SER A 26 -1.342 0.492 -2.062 1.00 0.00 O ATOM 328 CB SER A 26 -1.531 3.050 -0.056 1.00 0.00 C ATOM 329 OG SER A 26 -2.024 3.172 1.267 1.00 0.00 O ATOM 0 H SER A 26 1.246 2.766 -0.301 1.00 0.00 H new ATOM 0 HA SER A 26 -1.030 1.013 0.409 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.976 3.949 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.366 2.970 -0.753 1.00 0.00 H new ATOM 0 HG SER A 26 -2.599 3.963 1.330 1.00 0.00 H new ATOM 335 N LYS A 27 0.308 1.977 -2.428 1.00 0.00 N ATOM 336 CA LYS A 27 0.452 1.637 -3.838 1.00 0.00 C ATOM 337 C LYS A 27 1.835 1.059 -4.120 1.00 0.00 C ATOM 338 O LYS A 27 2.830 1.495 -3.540 1.00 0.00 O ATOM 339 CB LYS A 27 0.217 2.873 -4.709 1.00 0.00 C ATOM 340 CG LYS A 27 -1.006 3.679 -4.304 1.00 0.00 C ATOM 341 CD LYS A 27 -2.284 2.874 -4.471 1.00 0.00 C ATOM 342 CE LYS A 27 -3.367 3.343 -3.511 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.728 2.966 -3.985 1.00 0.00 N ATOM 0 H LYS A 27 0.942 2.707 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.295 0.881 -4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.097 3.514 -4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.108 2.560 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.907 3.995 -3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.063 4.584 -4.909 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.641 2.965 -5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.076 1.818 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.192 2.910 -2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.308 4.426 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.438 3.303 -3.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.905 3.400 -4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.792 1.931 -4.069 1.00 0.00 H new ATOM 357 N ARG A 28 1.890 0.078 -5.015 1.00 0.00 N ATOM 358 CA ARG A 28 3.152 -0.559 -5.373 1.00 0.00 C ATOM 359 C ARG A 28 3.721 0.045 -6.654 1.00 0.00 C ATOM 360 O ARG A 28 3.040 0.792 -7.357 1.00 0.00 O ATOM 361 CB ARG A 28 2.955 -2.066 -5.551 1.00 0.00 C ATOM 362 CG ARG A 28 3.018 -2.846 -4.249 1.00 0.00 C ATOM 363 CD ARG A 28 3.436 -4.289 -4.484 1.00 0.00 C ATOM 364 NE ARG A 28 2.542 -4.973 -5.414 1.00 0.00 N ATOM 365 CZ ARG A 28 2.553 -6.287 -5.612 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.407 -7.054 -4.947 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.708 -6.836 -6.475 1.00 0.00 N ATOM 0 H ARG A 28 1.076 -0.293 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 28 3.861 -0.385 -4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.990 -2.244 -6.025 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.719 -2.446 -6.230 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.724 -2.367 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.043 -2.823 -3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.453 -4.313 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.448 -4.822 -3.534 1.00 0.00 H new ATOM 0 HE ARG A 28 1.873 -4.412 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.057 -6.635 -4.282 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.413 -8.062 -5.101 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.049 -6.249 -6.987 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.717 -7.845 -6.626 1.00 0.00 H new ATOM 381 N CYS A 29 4.974 -0.282 -6.950 1.00 0.00 N ATOM 382 CA CYS A 29 5.636 0.228 -8.144 1.00 0.00 C ATOM 383 C CYS A 29 4.831 -0.105 -9.397 1.00 0.00 C ATOM 384 O CYS A 29 4.580 -1.273 -9.694 1.00 0.00 O ATOM 385 CB CYS A 29 7.045 -0.357 -8.261 1.00 0.00 C ATOM 386 SG CYS A 29 8.114 0.510 -9.455 1.00 0.00 S ATOM 0 H CYS A 29 5.552 -0.899 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 29 5.705 1.312 -8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.520 -0.332 -7.280 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.969 -1.405 -8.552 1.00 0.00 H new ATOM 0 HG CYS A 29 9.336 0.083 -9.333 1.00 0.00 H new ATOM 391 N SER A 30 4.429 0.930 -10.128 1.00 0.00 N ATOM 392 CA SER A 30 3.649 0.748 -11.346 1.00 0.00 C ATOM 393 C SER A 30 4.532 0.256 -12.489 1.00 0.00 C ATOM 394 O SER A 30 4.091 0.165 -13.634 1.00 0.00 O ATOM 395 CB SER A 30 2.969 2.060 -11.742 1.00 0.00 C ATOM 396 OG SER A 30 1.890 2.358 -10.873 1.00 0.00 O ATOM 0 H SER A 30 4.631 1.903 -9.898 1.00 0.00 H new ATOM 0 HA SER A 30 2.886 -0.005 -11.149 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.696 2.872 -11.716 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.606 1.990 -12.767 1.00 0.00 H new ATOM 0 HG SER A 30 1.473 3.202 -11.146 1.00 0.00 H new ATOM 402 N ARG A 31 5.783 -0.061 -12.167 1.00 0.00 N ATOM 403 CA ARG A 31 6.729 -0.543 -13.165 1.00 0.00 C ATOM 404 C ARG A 31 6.893 -2.057 -13.073 1.00 0.00 C ATOM 405 O ARG A 31 6.898 -2.755 -14.087 1.00 0.00 O ATOM 406 CB ARG A 31 8.086 0.140 -12.984 1.00 0.00 C ATOM 407 CG ARG A 31 8.063 1.630 -13.281 1.00 0.00 C ATOM 408 CD ARG A 31 9.460 2.165 -13.556 1.00 0.00 C ATOM 409 NE ARG A 31 9.430 3.394 -14.344 1.00 0.00 N ATOM 410 CZ ARG A 31 9.227 4.598 -13.821 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.037 4.734 -12.516 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.214 5.669 -14.604 1.00 0.00 N ATOM 0 H ARG A 31 6.164 0.008 -11.223 1.00 0.00 H new ATOM 0 HA ARG A 31 6.335 -0.297 -14.151 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.426 -0.012 -11.960 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.815 -0.341 -13.637 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.423 1.821 -14.143 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.628 2.164 -12.436 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.969 2.353 -12.611 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.040 1.409 -14.085 1.00 0.00 H new ATOM 0 HE ARG A 31 9.573 3.324 -15.352 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.047 3.913 -11.911 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.881 5.660 -12.117 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.360 5.568 -15.608 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.058 6.593 -14.201 1.00 0.00 H new ATOM 426 N CYS A 32 7.028 -2.559 -11.849 1.00 0.00 N ATOM 427 CA CYS A 32 7.193 -3.989 -11.623 1.00 0.00 C ATOM 428 C CYS A 32 6.175 -4.500 -10.607 1.00 0.00 C ATOM 429 O CYS A 32 5.899 -5.698 -10.540 1.00 0.00 O ATOM 430 CB CYS A 32 8.612 -4.289 -11.134 1.00 0.00 C ATOM 431 SG CYS A 32 9.115 -3.323 -9.675 1.00 0.00 S ATOM 0 H CYS A 32 7.026 -1.995 -10.999 1.00 0.00 H new ATOM 0 HA CYS A 32 7.025 -4.503 -12.570 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.686 -5.350 -10.897 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.313 -4.094 -11.945 1.00 0.00 H new ATOM 0 HG CYS A 32 8.675 -2.105 -9.788 1.00 0.00 H new ATOM 436 N GLN A 33 5.620 -3.583 -9.821 1.00 0.00 N ATOM 437 CA GLN A 33 4.633 -3.942 -8.809 1.00 0.00 C ATOM 438 C GLN A 33 5.218 -4.929 -7.804 1.00 0.00 C ATOM 439 O GLN A 33 4.502 -5.760 -7.248 1.00 0.00 O ATOM 440 CB GLN A 33 3.391 -4.542 -9.469 1.00 0.00 C ATOM 441 CG GLN A 33 2.912 -3.766 -10.685 1.00 0.00 C ATOM 442 CD GLN A 33 3.558 -4.241 -11.972 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.207 -5.294 -12.505 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.509 -3.464 -12.479 1.00 0.00 N ATOM 0 H GLN A 33 5.837 -2.587 -9.865 1.00 0.00 H new ATOM 0 HA GLN A 33 4.349 -3.035 -8.275 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.608 -5.568 -9.766 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.586 -4.585 -8.736 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.830 -3.862 -10.769 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.128 -2.707 -10.544 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.768 -2.599 -12.004 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.980 -3.732 -13.343 1.00 0.00 H new ATOM 453 N ASN A 34 6.524 -4.831 -7.577 1.00 0.00 N ATOM 454 CA ASN A 34 7.205 -5.716 -6.639 1.00 0.00 C ATOM 455 C ASN A 34 7.711 -4.939 -5.427 1.00 0.00 C ATOM 456 O ASN A 34 8.277 -5.517 -4.500 1.00 0.00 O ATOM 457 CB ASN A 34 8.373 -6.423 -7.329 1.00 0.00 C ATOM 458 CG ASN A 34 7.942 -7.691 -8.040 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.278 -8.798 -7.618 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.194 -7.536 -9.127 1.00 0.00 N ATOM 0 H ASN A 34 7.132 -4.148 -8.030 1.00 0.00 H new ATOM 0 HA ASN A 34 6.488 -6.462 -6.297 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.831 -5.744 -8.048 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.136 -6.666 -6.589 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.875 -8.353 -9.647 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.939 -6.600 -9.441 1.00 0.00 H new ATOM 467 N GLU A 35 7.500 -3.627 -5.442 1.00 0.00 N ATOM 468 CA GLU A 35 7.936 -2.771 -4.344 1.00 0.00 C ATOM 469 C GLU A 35 6.771 -1.946 -3.803 1.00 0.00 C ATOM 470 O GLU A 35 5.706 -1.880 -4.417 1.00 0.00 O ATOM 471 CB GLU A 35 9.061 -1.843 -4.807 1.00 0.00 C ATOM 472 CG GLU A 35 9.905 -1.297 -3.668 1.00 0.00 C ATOM 473 CD GLU A 35 10.175 -2.331 -2.593 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.782 -3.375 -2.911 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.778 -2.097 -1.432 1.00 0.00 O ATOM 0 H GLU A 35 7.030 -3.134 -6.201 1.00 0.00 H new ATOM 0 HA GLU A 35 8.309 -3.410 -3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.706 -2.384 -5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.629 -1.009 -5.360 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.853 -0.935 -4.065 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.398 -0.441 -3.224 1.00 0.00 H new ATOM 482 N TRP A 36 6.983 -1.321 -2.651 1.00 0.00 N ATOM 483 CA TRP A 36 5.952 -0.500 -2.026 1.00 0.00 C ATOM 484 C TRP A 36 6.460 0.915 -1.775 1.00 0.00 C ATOM 485 O TRP A 36 7.656 1.129 -1.577 1.00 0.00 O ATOM 486 CB TRP A 36 5.495 -1.133 -0.711 1.00 0.00 C ATOM 487 CG TRP A 36 4.668 -2.368 -0.901 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.085 -3.662 -0.771 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.283 -2.425 -1.258 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.042 -4.520 -1.026 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.925 -3.786 -1.326 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.309 -1.459 -1.524 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.637 -4.202 -1.650 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.030 -1.874 -1.846 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.703 -3.235 -1.906 1.00 0.00 C ATOM 0 H TRP A 36 7.859 -1.367 -2.131 1.00 0.00 H new ATOM 0 HA TRP A 36 5.104 -0.445 -2.708 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.371 -1.380 -0.111 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.918 -0.402 -0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.087 -3.966 -0.507 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.092 -5.538 -0.997 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.551 -0.407 -1.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.384 -5.251 -1.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.270 -1.136 -2.055 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.306 -3.527 -2.159 1.00 0.00 H new ATOM 506 N TYR A 37 5.544 1.878 -1.783 1.00 0.00 N ATOM 507 CA TYR A 37 5.901 3.273 -1.558 1.00 0.00 C ATOM 508 C TYR A 37 4.701 4.067 -1.050 1.00 0.00 C ATOM 509 O TYR A 37 3.648 4.100 -1.688 1.00 0.00 O ATOM 510 CB TYR A 37 6.433 3.900 -2.847 1.00 0.00 C ATOM 511 CG TYR A 37 7.728 3.287 -3.329 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.951 3.706 -2.819 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.730 2.289 -4.296 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.137 3.150 -3.256 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.911 1.725 -4.739 1.00 0.00 C ATOM 516 CZ TYR A 37 10.112 2.159 -4.216 1.00 0.00 C ATOM 517 OH TYR A 37 11.291 1.601 -4.655 1.00 0.00 O ATOM 0 H TYR A 37 4.549 1.717 -1.943 1.00 0.00 H new ATOM 0 HA TYR A 37 6.682 3.304 -0.798 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.680 3.798 -3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.584 4.968 -2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.974 4.481 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.792 1.948 -4.709 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.078 3.489 -2.849 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.894 0.949 -5.490 1.00 0.00 H new ATOM 0 HH TYR A 37 12.014 1.835 -4.036 1.00 0.00 H new ATOM 527 N CYS A 38 4.868 4.707 0.102 1.00 0.00 N ATOM 528 CA CYS A 38 3.801 5.502 0.697 1.00 0.00 C ATOM 529 C CYS A 38 3.388 6.641 -0.231 1.00 0.00 C ATOM 530 O CYS A 38 2.207 6.976 -0.331 1.00 0.00 O ATOM 531 CB CYS A 38 4.249 6.067 2.047 1.00 0.00 C ATOM 532 SG CYS A 38 5.402 7.472 1.919 1.00 0.00 S ATOM 0 H CYS A 38 5.733 4.691 0.643 1.00 0.00 H new ATOM 0 HA CYS A 38 2.940 4.851 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.369 6.383 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.724 5.272 2.622 1.00 0.00 H new ATOM 0 HG CYS A 38 6.456 7.236 2.642 1.00 0.00 H new ATOM 537 N CYS A 39 4.367 7.230 -0.908 1.00 0.00 N ATOM 538 CA CYS A 39 4.106 8.331 -1.828 1.00 0.00 C ATOM 539 C CYS A 39 4.927 8.179 -3.104 1.00 0.00 C ATOM 540 O CYS A 39 5.922 7.455 -3.132 1.00 0.00 O ATOM 541 CB CYS A 39 4.425 9.669 -1.159 1.00 0.00 C ATOM 542 SG CYS A 39 3.124 10.270 -0.055 1.00 0.00 S ATOM 0 H CYS A 39 5.349 6.964 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 39 3.049 8.308 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.350 9.568 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.605 10.416 -1.932 1.00 0.00 H new ATOM 0 HG CYS A 39 2.333 9.287 0.258 1.00 0.00 H new ATOM 548 N ARG A 40 4.502 8.865 -4.160 1.00 0.00 N ATOM 549 CA ARG A 40 5.196 8.804 -5.441 1.00 0.00 C ATOM 550 C ARG A 40 6.633 9.300 -5.305 1.00 0.00 C ATOM 551 O ARG A 40 7.570 8.649 -5.765 1.00 0.00 O ATOM 552 CB ARG A 40 4.454 9.637 -6.488 1.00 0.00 C ATOM 553 CG ARG A 40 5.190 9.746 -7.813 1.00 0.00 C ATOM 554 CD ARG A 40 4.795 8.628 -8.764 1.00 0.00 C ATOM 555 NE ARG A 40 5.473 8.739 -10.052 1.00 0.00 N ATOM 556 CZ ARG A 40 4.993 8.231 -11.182 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.838 7.580 -11.182 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.668 8.374 -12.315 1.00 0.00 N ATOM 0 H ARG A 40 3.680 9.469 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 40 5.218 7.763 -5.764 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.473 9.195 -6.662 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.287 10.638 -6.091 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.972 10.710 -8.273 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.265 9.712 -7.637 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.033 7.666 -8.311 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.716 8.649 -8.919 1.00 0.00 H new ATOM 0 HE ARG A 40 6.364 9.234 -10.086 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.316 7.468 -10.313 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.472 7.191 -12.051 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.557 8.874 -12.319 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.298 7.983 -13.182 1.00 0.00 H new ATOM 572 N GLU A 41 6.796 10.457 -4.671 1.00 0.00 N ATOM 573 CA GLU A 41 8.118 11.040 -4.476 1.00 0.00 C ATOM 574 C GLU A 41 9.116 9.983 -4.011 1.00 0.00 C ATOM 575 O GLU A 41 10.188 9.826 -4.596 1.00 0.00 O ATOM 576 CB GLU A 41 8.052 12.179 -3.456 1.00 0.00 C ATOM 577 CG GLU A 41 8.981 13.338 -3.777 1.00 0.00 C ATOM 578 CD GLU A 41 8.883 14.462 -2.764 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.406 14.207 -1.638 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.284 15.597 -3.097 1.00 0.00 O ATOM 0 H GLU A 41 6.030 11.008 -4.284 1.00 0.00 H new ATOM 0 HA GLU A 41 8.456 11.438 -5.433 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.028 12.549 -3.403 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.301 11.787 -2.470 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.008 12.976 -3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.744 13.725 -4.768 1.00 0.00 H new ATOM 587 N CYS A 42 8.756 9.262 -2.955 1.00 0.00 N ATOM 588 CA CYS A 42 9.619 8.221 -2.409 1.00 0.00 C ATOM 589 C CYS A 42 10.019 7.223 -3.493 1.00 0.00 C ATOM 590 O CYS A 42 11.202 6.948 -3.689 1.00 0.00 O ATOM 591 CB CYS A 42 8.912 7.492 -1.265 1.00 0.00 C ATOM 592 SG CYS A 42 8.936 8.393 0.318 1.00 0.00 S ATOM 0 H CYS A 42 7.872 9.379 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 42 10.522 8.696 -2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.876 7.308 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.381 6.518 -1.124 1.00 0.00 H new ATOM 0 HG CYS A 42 10.167 8.583 0.691 1.00 0.00 H new ATOM 597 N GLN A 43 9.024 6.687 -4.192 1.00 0.00 N ATOM 598 CA GLN A 43 9.272 5.720 -5.254 1.00 0.00 C ATOM 599 C GLN A 43 10.247 6.281 -6.285 1.00 0.00 C ATOM 600 O GLN A 43 10.781 5.546 -7.115 1.00 0.00 O ATOM 601 CB GLN A 43 7.959 5.331 -5.936 1.00 0.00 C ATOM 602 CG GLN A 43 8.129 4.297 -7.038 1.00 0.00 C ATOM 603 CD GLN A 43 6.843 4.038 -7.797 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.768 4.477 -7.389 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.947 3.321 -8.910 1.00 0.00 N ATOM 0 H GLN A 43 8.039 6.906 -4.042 1.00 0.00 H new ATOM 0 HA GLN A 43 9.717 4.832 -4.805 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.271 4.941 -5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.498 6.225 -6.356 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.896 4.636 -7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.484 3.363 -6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.859 2.977 -9.212 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.115 3.115 -9.463 1.00 0.00 H new ATOM 614 N VAL A 44 10.473 7.590 -6.226 1.00 0.00 N ATOM 615 CA VAL A 44 11.384 8.250 -7.153 1.00 0.00 C ATOM 616 C VAL A 44 12.757 8.457 -6.522 1.00 0.00 C ATOM 617 O VAL A 44 13.784 8.343 -7.192 1.00 0.00 O ATOM 618 CB VAL A 44 10.831 9.614 -7.608 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.728 10.226 -8.673 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.406 9.466 -8.121 1.00 0.00 C ATOM 0 H VAL A 44 10.038 8.214 -5.546 1.00 0.00 H new ATOM 0 HA VAL A 44 11.480 7.597 -8.020 1.00 0.00 H new ATOM 0 HB VAL A 44 10.817 10.285 -6.749 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.321 11.189 -8.982 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.730 10.369 -8.267 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.777 9.560 -9.534 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.031 10.439 -8.438 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.393 8.779 -8.967 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.772 9.074 -7.326 1.00 0.00 H new ATOM 630 N LYS A 45 12.768 8.760 -5.229 1.00 0.00 N ATOM 631 CA LYS A 45 14.014 8.981 -4.505 1.00 0.00 C ATOM 632 C LYS A 45 14.817 7.689 -4.398 1.00 0.00 C ATOM 633 O LYS A 45 16.010 7.661 -4.704 1.00 0.00 O ATOM 634 CB LYS A 45 13.724 9.531 -3.106 1.00 0.00 C ATOM 635 CG LYS A 45 12.969 10.849 -3.115 1.00 0.00 C ATOM 636 CD LYS A 45 12.726 11.361 -1.705 1.00 0.00 C ATOM 637 CE LYS A 45 12.169 12.777 -1.715 1.00 0.00 C ATOM 638 NZ LYS A 45 13.252 13.799 -1.686 1.00 0.00 N ATOM 0 H LYS A 45 11.927 8.858 -4.660 1.00 0.00 H new ATOM 0 HA LYS A 45 14.604 9.710 -5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.146 8.795 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.666 9.665 -2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.535 11.590 -3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.015 10.720 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.030 10.698 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.660 11.340 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.558 12.921 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.515 12.916 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.832 14.750 -1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.820 13.678 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.861 13.683 -2.521 1.00 0.00 H new ATOM 652 N HIS A 46 14.157 6.620 -3.964 1.00 0.00 N ATOM 653 CA HIS A 46 14.810 5.324 -3.820 1.00 0.00 C ATOM 654 C HIS A 46 15.081 4.697 -5.184 1.00 0.00 C ATOM 655 O HIS A 46 15.824 3.722 -5.293 1.00 0.00 O ATOM 656 CB HIS A 46 13.946 4.385 -2.977 1.00 0.00 C ATOM 657 CG HIS A 46 14.535 3.018 -2.810 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.994 1.890 -3.392 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.624 2.601 -2.124 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.725 0.838 -3.069 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.720 1.242 -2.300 1.00 0.00 N ATOM 0 H HIS A 46 13.170 6.626 -3.706 1.00 0.00 H new ATOM 0 HA HIS A 46 15.764 5.480 -3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.795 4.829 -1.993 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.964 4.294 -3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.293 3.221 -1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.540 -0.179 -3.381 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.442 0.642 -1.902 1.00 0.00 H new ATOM 669 N TRP A 47 14.473 5.263 -6.220 1.00 0.00 N ATOM 670 CA TRP A 47 14.649 4.759 -7.578 1.00 0.00 C ATOM 671 C TRP A 47 16.093 4.335 -7.818 1.00 0.00 C ATOM 672 O TRP A 47 16.365 3.177 -8.134 1.00 0.00 O ATOM 673 CB TRP A 47 14.240 5.824 -8.597 1.00 0.00 C ATOM 674 CG TRP A 47 14.275 5.335 -10.013 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.074 5.798 -11.020 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.476 4.292 -10.580 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.818 5.104 -12.178 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.843 4.174 -11.934 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.487 3.443 -10.074 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.254 3.244 -12.787 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.903 2.521 -10.921 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.289 2.426 -12.265 1.00 0.00 C ATOM 0 H TRP A 47 13.854 6.071 -6.146 1.00 0.00 H new ATOM 0 HA TRP A 47 14.009 3.885 -7.700 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.233 6.171 -8.365 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.904 6.683 -8.500 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.799 6.592 -10.921 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.280 5.257 -13.075 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.185 3.507 -9.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.548 3.171 -13.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.136 1.862 -10.541 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.816 1.693 -12.901 1.00 0.00 H new ATOM 693 N GLU A 48 17.016 5.280 -7.667 1.00 0.00 N ATOM 694 CA GLU A 48 18.433 5.002 -7.869 1.00 0.00 C ATOM 695 C GLU A 48 18.787 3.599 -7.383 1.00 0.00 C ATOM 696 O GLU A 48 19.610 2.910 -7.987 1.00 0.00 O ATOM 697 CB GLU A 48 19.288 6.038 -7.136 1.00 0.00 C ATOM 698 CG GLU A 48 20.777 5.899 -7.407 1.00 0.00 C ATOM 699 CD GLU A 48 21.601 6.951 -6.689 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.271 7.272 -5.528 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.574 7.454 -7.288 1.00 0.00 O ATOM 0 H GLU A 48 16.808 6.244 -7.406 1.00 0.00 H new ATOM 0 HA GLU A 48 18.640 5.061 -8.938 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.965 7.037 -7.430 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.112 5.949 -6.064 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.108 4.908 -7.096 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.956 5.972 -8.480 1.00 0.00 H new ATOM 708 N LYS A 49 18.160 3.183 -6.289 1.00 0.00 N ATOM 709 CA LYS A 49 18.407 1.863 -5.720 1.00 0.00 C ATOM 710 C LYS A 49 17.415 0.841 -6.267 1.00 0.00 C ATOM 711 O LYS A 49 17.779 -0.299 -6.557 1.00 0.00 O ATOM 712 CB LYS A 49 18.311 1.916 -4.194 1.00 0.00 C ATOM 713 CG LYS A 49 19.220 2.957 -3.563 1.00 0.00 C ATOM 714 CD LYS A 49 18.635 3.497 -2.269 1.00 0.00 C ATOM 715 CE LYS A 49 19.696 4.184 -1.422 1.00 0.00 C ATOM 716 NZ LYS A 49 19.096 4.938 -0.287 1.00 0.00 N ATOM 0 H LYS A 49 17.476 3.741 -5.778 1.00 0.00 H new ATOM 0 HA LYS A 49 19.413 1.555 -6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.280 2.126 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.559 0.935 -3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.197 2.516 -3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.376 3.778 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.836 4.203 -2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.188 2.681 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.391 3.439 -1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.274 4.866 -2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.851 5.392 0.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.452 5.666 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.566 4.283 0.323 1.00 0.00 H new ATOM 730 N HIS A 50 16.160 1.257 -6.407 1.00 0.00 N ATOM 731 CA HIS A 50 15.116 0.378 -6.922 1.00 0.00 C ATOM 732 C HIS A 50 15.361 0.045 -8.391 1.00 0.00 C ATOM 733 O HIS A 50 15.516 -1.119 -8.756 1.00 0.00 O ATOM 734 CB HIS A 50 13.743 1.031 -6.757 1.00 0.00 C ATOM 735 CG HIS A 50 12.604 0.134 -7.132 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.472 -1.153 -6.655 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.540 0.345 -7.942 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.377 -1.695 -7.157 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.793 -0.807 -7.940 1.00 0.00 N ATOM 0 H HIS A 50 15.842 2.197 -6.171 1.00 0.00 H new ATOM 0 HA HIS A 50 15.141 -0.549 -6.349 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.621 1.345 -5.720 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.702 1.932 -7.370 1.00 0.00 H new ATOM 0 HD1 HIS A 50 13.119 -1.614 -6.015 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.320 1.251 -8.488 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.020 -2.695 -6.960 1.00 0.00 H new ATOM 747 N GLY A 51 15.395 1.077 -9.229 1.00 0.00 N ATOM 748 CA GLY A 51 15.620 0.873 -10.648 1.00 0.00 C ATOM 749 C GLY A 51 16.547 -0.294 -10.925 1.00 0.00 C ATOM 750 O GLY A 51 16.356 -1.034 -11.891 1.00 0.00 O ATOM 0 H GLY A 51 15.271 2.050 -8.950 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.665 0.700 -11.143 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.043 1.780 -11.080 1.00 0.00 H new ATOM 754 N LYS A 52 17.557 -0.460 -10.078 1.00 0.00 N ATOM 755 CA LYS A 52 18.519 -1.544 -10.236 1.00 0.00 C ATOM 756 C LYS A 52 17.807 -2.875 -10.455 1.00 0.00 C ATOM 757 O LYS A 52 18.089 -3.591 -11.417 1.00 0.00 O ATOM 758 CB LYS A 52 19.424 -1.634 -9.005 1.00 0.00 C ATOM 759 CG LYS A 52 20.186 -0.353 -8.715 1.00 0.00 C ATOM 760 CD LYS A 52 21.438 -0.622 -7.896 1.00 0.00 C ATOM 761 CE LYS A 52 21.818 0.582 -7.048 1.00 0.00 C ATOM 762 NZ LYS A 52 23.266 0.580 -6.699 1.00 0.00 N ATOM 0 H LYS A 52 17.731 0.143 -9.274 1.00 0.00 H new ATOM 0 HA LYS A 52 19.130 -1.330 -11.113 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.817 -1.890 -8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.137 -2.446 -9.147 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.461 0.129 -9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.541 0.342 -8.177 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.274 -1.485 -7.251 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.263 -0.874 -8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.576 1.497 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.224 0.584 -6.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.485 1.416 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.492 -0.281 -6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.833 0.603 -7.570 1.00 0.00 H new ATOM 776 N THR A 53 16.882 -3.201 -9.558 1.00 0.00 N ATOM 777 CA THR A 53 16.130 -4.446 -9.653 1.00 0.00 C ATOM 778 C THR A 53 14.676 -4.182 -10.028 1.00 0.00 C ATOM 779 O THR A 53 13.801 -5.016 -9.790 1.00 0.00 O ATOM 780 CB THR A 53 16.172 -5.231 -8.329 1.00 0.00 C ATOM 781 OG1 THR A 53 15.384 -4.563 -7.338 1.00 0.00 O ATOM 782 CG2 THR A 53 17.603 -5.378 -7.833 1.00 0.00 C ATOM 0 H THR A 53 16.635 -2.620 -8.757 1.00 0.00 H new ATOM 0 HA THR A 53 16.602 -5.041 -10.434 1.00 0.00 H new ATOM 0 HB THR A 53 15.762 -6.225 -8.508 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.415 -5.070 -6.500 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.608 -5.936 -6.897 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.193 -5.913 -8.577 1.00 0.00 H new ATOM 0 HG23 THR A 53 18.035 -4.391 -7.669 1.00 0.00 H new ATOM 790 N CYS A 54 14.423 -3.017 -10.615 1.00 0.00 N ATOM 791 CA CYS A 54 13.074 -2.643 -11.023 1.00 0.00 C ATOM 792 C CYS A 54 12.678 -3.357 -12.312 1.00 0.00 C ATOM 793 O CYS A 54 13.525 -3.909 -13.014 1.00 0.00 O ATOM 794 CB CYS A 54 12.980 -1.128 -11.217 1.00 0.00 C ATOM 795 SG CYS A 54 11.295 -0.526 -11.562 1.00 0.00 S ATOM 0 H CYS A 54 15.135 -2.315 -10.819 1.00 0.00 H new ATOM 0 HA CYS A 54 12.385 -2.946 -10.234 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.355 -0.634 -10.321 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.634 -0.836 -12.039 1.00 0.00 H new ATOM 0 HG CYS A 54 11.305 0.772 -11.640 1.00 0.00 H new