USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=14 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 -168:sc= -1.39 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -2.21! USER MOD Set 2.3: A 38 CYS SG : rot -127:sc= 0.587 USER MOD Set 2.4: A 39 CYS SG : rot 18:sc=0.000593 USER MOD Set 2.5: A 42 CYS SG : rot -52:sc= 1.47 USER MOD Set 3.1: A 29 CYS SG : rot 110:sc= -1.15 USER MOD Set 3.2: A 32 CYS SG : rot -43:sc= -0.0157 USER MOD Set 3.3: A 37 TYR OH : rot 1:sc= 1.17 USER MOD Set 3.4: A 43 GLN : amide:sc= -0.704 K(o=-5.1,f=-3.8) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -3.4 K(o=-5.1,f=-13!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.3! K(o=-5.1!,f=-6.8) USER MOD Set 3.7: A 54 CYS SG : rot 173:sc= 0.28! USER MOD Single : A 22 SER OG : rot 68:sc= 0.852 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 -44:sc= 0.0353 USER MOD Single : A 33 GLN : amide:sc= -10.7! C(o=-11!,f=-6.6!) USER MOD Single : A 34 ASN : amide:sc= 0.698 K(o=0.7,f=-0.42) 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 -0.400 -4.087 6.085 1.00 0.00 N ATOM 166 CA ARG A 15 0.049 -3.016 5.205 1.00 0.00 C ATOM 167 C ARG A 15 1.543 -3.138 4.918 1.00 0.00 C ATOM 168 O ARG A 15 2.339 -3.493 5.787 1.00 0.00 O ATOM 169 CB ARG A 15 -0.251 -1.652 5.830 1.00 0.00 C ATOM 170 CG ARG A 15 -0.478 -1.709 7.332 1.00 0.00 C ATOM 171 CD ARG A 15 0.831 -1.873 8.088 1.00 0.00 C ATOM 172 NE ARG A 15 0.627 -2.433 9.421 1.00 0.00 N ATOM 173 CZ ARG A 15 1.497 -2.297 10.416 1.00 0.00 C ATOM 174 NH1 ARG A 15 2.623 -1.623 10.229 1.00 0.00 N ATOM 175 NH2 ARG A 15 1.240 -2.835 11.602 1.00 0.00 N ATOM 0 HA ARG A 15 -0.493 -3.103 4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.578 -0.976 5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.135 -1.229 5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.977 -0.797 7.660 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.143 -2.540 7.569 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.498 -2.522 7.521 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.324 -0.905 8.173 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.230 -2.957 9.598 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.823 -1.207 9.319 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.289 -1.520 10.995 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.374 -3.353 11.750 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.908 -2.730 12.365 1.00 0.00 H new ATOM 189 N PRO A 16 1.932 -2.837 3.670 1.00 0.00 N ATOM 190 CA PRO A 16 3.332 -2.906 3.240 1.00 0.00 C ATOM 191 C PRO A 16 4.188 -1.815 3.875 1.00 0.00 C ATOM 192 O PRO A 16 3.788 -1.194 4.859 1.00 0.00 O ATOM 193 CB PRO A 16 3.248 -2.705 1.725 1.00 0.00 C ATOM 194 CG PRO A 16 1.986 -1.942 1.514 1.00 0.00 C ATOM 195 CD PRO A 16 1.037 -2.407 2.583 1.00 0.00 C ATOM 0 HA PRO A 16 3.803 -3.844 3.534 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.111 -2.155 1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.226 -3.660 1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.162 -0.869 1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.578 -2.130 0.521 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.370 -1.607 2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.408 -3.225 2.233 1.00 0.00 H new ATOM 203 N ARG A 17 5.367 -1.588 3.305 1.00 0.00 N ATOM 204 CA ARG A 17 6.279 -0.572 3.817 1.00 0.00 C ATOM 205 C ARG A 17 7.027 0.112 2.676 1.00 0.00 C ATOM 206 O ARG A 17 7.470 -0.541 1.731 1.00 0.00 O ATOM 207 CB ARG A 17 7.278 -1.198 4.792 1.00 0.00 C ATOM 208 CG ARG A 17 7.742 -0.246 5.883 1.00 0.00 C ATOM 209 CD ARG A 17 6.598 0.147 6.804 1.00 0.00 C ATOM 210 NE ARG A 17 7.061 0.433 8.159 1.00 0.00 N ATOM 211 CZ ARG A 17 7.251 -0.501 9.084 1.00 0.00 C ATOM 212 NH1 ARG A 17 7.021 -1.776 8.800 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.674 -0.161 10.295 1.00 0.00 N ATOM 0 H ARG A 17 5.713 -2.093 2.489 1.00 0.00 H new ATOM 0 HA ARG A 17 5.689 0.178 4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.822 -2.073 5.255 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.146 -1.549 4.234 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.534 -0.717 6.465 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.169 0.648 5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.093 1.025 6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.864 -0.658 6.834 1.00 0.00 H new ATOM 0 HE ARG A 17 7.249 1.404 8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.698 -2.041 7.870 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.168 -2.492 9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.854 0.818 10.516 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.820 -0.879 11.005 1.00 0.00 H new ATOM 227 N CYS A 18 7.162 1.430 2.770 1.00 0.00 N ATOM 228 CA CYS A 18 7.855 2.203 1.747 1.00 0.00 C ATOM 229 C CYS A 18 9.285 1.705 1.563 1.00 0.00 C ATOM 230 O CYS A 18 9.812 0.975 2.402 1.00 0.00 O ATOM 231 CB CYS A 18 7.864 3.687 2.118 1.00 0.00 C ATOM 232 SG CYS A 18 8.216 4.802 0.720 1.00 0.00 S ATOM 0 H CYS A 18 6.800 1.986 3.545 1.00 0.00 H new ATOM 0 HA CYS A 18 7.320 2.074 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.895 3.950 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.609 3.851 2.896 1.00 0.00 H new ATOM 0 HG CYS A 18 8.460 5.997 1.169 1.00 0.00 H new ATOM 237 N ALA A 19 9.908 2.105 0.459 1.00 0.00 N ATOM 238 CA ALA A 19 11.278 1.701 0.166 1.00 0.00 C ATOM 239 C ALA A 19 12.243 2.869 0.338 1.00 0.00 C ATOM 240 O ALA A 19 13.433 2.752 0.043 1.00 0.00 O ATOM 241 CB ALA A 19 11.372 1.140 -1.245 1.00 0.00 C ATOM 0 H ALA A 19 9.486 2.708 -0.247 1.00 0.00 H new ATOM 0 HA ALA A 19 11.561 0.922 0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.400 0.842 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.718 0.273 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.065 1.902 -1.961 1.00 0.00 H new ATOM 247 N TYR A 20 11.724 3.994 0.817 1.00 0.00 N ATOM 248 CA TYR A 20 12.539 5.184 1.025 1.00 0.00 C ATOM 249 C TYR A 20 12.422 5.680 2.464 1.00 0.00 C ATOM 250 O TYR A 20 13.410 6.087 3.075 1.00 0.00 O ATOM 251 CB TYR A 20 12.121 6.291 0.057 1.00 0.00 C ATOM 252 CG TYR A 20 12.683 7.649 0.410 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.098 8.430 1.399 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.802 8.151 -0.245 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.609 9.672 1.724 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.320 9.392 0.074 1.00 0.00 C ATOM 257 CZ TYR A 20 13.720 10.148 1.059 1.00 0.00 C ATOM 258 OH TYR A 20 14.232 11.384 1.381 1.00 0.00 O ATOM 0 H TYR A 20 10.742 4.106 1.069 1.00 0.00 H new ATOM 0 HA TYR A 20 13.579 4.918 0.834 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.445 6.024 -0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.033 6.352 0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.229 8.060 1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.275 7.561 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.141 10.267 2.494 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.189 9.767 -0.445 1.00 0.00 H new ATOM 0 HH TYR A 20 15.015 11.570 0.822 1.00 0.00 H new ATOM 268 N CYS A 21 11.206 5.642 2.998 1.00 0.00 N ATOM 269 CA CYS A 21 10.956 6.086 4.364 1.00 0.00 C ATOM 270 C CYS A 21 10.481 4.927 5.235 1.00 0.00 C ATOM 271 O CYS A 21 10.352 5.063 6.451 1.00 0.00 O ATOM 272 CB CYS A 21 9.915 7.207 4.375 1.00 0.00 C ATOM 273 SG CYS A 21 8.232 6.663 3.936 1.00 0.00 S ATOM 0 H CYS A 21 10.378 5.308 2.505 1.00 0.00 H new ATOM 0 HA CYS A 21 11.893 6.464 4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.892 7.658 5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.227 7.985 3.678 1.00 0.00 H new ATOM 0 HG CYS A 21 7.368 7.532 4.370 1.00 0.00 H new ATOM 278 N SER A 22 10.224 3.786 4.603 1.00 0.00 N ATOM 279 CA SER A 22 9.760 2.603 5.319 1.00 0.00 C ATOM 280 C SER A 22 8.444 2.884 6.037 1.00 0.00 C ATOM 281 O SER A 22 8.192 2.360 7.122 1.00 0.00 O ATOM 282 CB SER A 22 10.816 2.145 6.327 1.00 0.00 C ATOM 283 OG SER A 22 10.578 2.705 7.606 1.00 0.00 O ATOM 0 H SER A 22 10.329 3.656 3.597 1.00 0.00 H new ATOM 0 HA SER A 22 9.594 1.809 4.591 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.809 1.057 6.396 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.807 2.436 5.978 1.00 0.00 H new ATOM 0 HG SER A 22 9.757 2.324 7.982 1.00 0.00 H new ATOM 289 N ALA A 23 7.609 3.716 5.424 1.00 0.00 N ATOM 290 CA ALA A 23 6.317 4.066 6.002 1.00 0.00 C ATOM 291 C ALA A 23 5.195 3.242 5.380 1.00 0.00 C ATOM 292 O ALA A 23 5.356 2.673 4.301 1.00 0.00 O ATOM 293 CB ALA A 23 6.044 5.552 5.823 1.00 0.00 C ATOM 0 H ALA A 23 7.804 4.161 4.527 1.00 0.00 H new ATOM 0 HA ALA A 23 6.351 3.839 7.068 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.076 5.799 6.259 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.824 6.128 6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.036 5.795 4.760 1.00 0.00 H new ATOM 299 N GLU A 24 4.060 3.181 6.069 1.00 0.00 N ATOM 300 CA GLU A 24 2.912 2.424 5.583 1.00 0.00 C ATOM 301 C GLU A 24 2.640 2.732 4.113 1.00 0.00 C ATOM 302 O GLU A 24 2.183 3.821 3.770 1.00 0.00 O ATOM 303 CB GLU A 24 1.671 2.743 6.420 1.00 0.00 C ATOM 304 CG GLU A 24 1.470 1.800 7.594 1.00 0.00 C ATOM 305 CD GLU A 24 0.417 2.295 8.566 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.620 2.816 8.104 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.629 2.161 9.790 1.00 0.00 O ATOM 0 H GLU A 24 3.911 3.646 6.964 1.00 0.00 H new ATOM 0 HA GLU A 24 3.143 1.363 5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.748 3.764 6.794 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.791 2.704 5.779 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.181 0.817 7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.416 1.675 8.121 1.00 0.00 H new ATOM 314 N ALA A 25 2.926 1.762 3.250 1.00 0.00 N ATOM 315 CA ALA A 25 2.711 1.928 1.817 1.00 0.00 C ATOM 316 C ALA A 25 1.309 1.480 1.417 1.00 0.00 C ATOM 317 O ALA A 25 0.691 0.661 2.097 1.00 0.00 O ATOM 318 CB ALA A 25 3.759 1.152 1.034 1.00 0.00 C ATOM 0 H ALA A 25 3.307 0.854 3.518 1.00 0.00 H new ATOM 0 HA ALA A 25 2.807 2.988 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.587 1.284 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.752 1.521 1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.690 0.093 1.284 1.00 0.00 H new ATOM 324 N SER A 26 0.814 2.022 0.309 1.00 0.00 N ATOM 325 CA SER A 26 -0.517 1.681 -0.179 1.00 0.00 C ATOM 326 C SER A 26 -0.472 1.294 -1.655 1.00 0.00 C ATOM 327 O SER A 26 -1.207 0.413 -2.101 1.00 0.00 O ATOM 328 CB SER A 26 -1.474 2.857 0.022 1.00 0.00 C ATOM 329 OG SER A 26 -2.086 2.804 1.299 1.00 0.00 O ATOM 0 H SER A 26 1.314 2.699 -0.267 1.00 0.00 H new ATOM 0 HA SER A 26 -0.878 0.826 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.930 3.795 -0.085 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.240 2.843 -0.753 1.00 0.00 H new ATOM 0 HG SER A 26 -2.692 3.567 1.403 1.00 0.00 H new ATOM 335 N LYS A 27 0.397 1.960 -2.408 1.00 0.00 N ATOM 336 CA LYS A 27 0.542 1.688 -3.833 1.00 0.00 C ATOM 337 C LYS A 27 1.911 1.089 -4.136 1.00 0.00 C ATOM 338 O LYS A 27 2.915 1.478 -3.539 1.00 0.00 O ATOM 339 CB LYS A 27 0.344 2.972 -4.641 1.00 0.00 C ATOM 340 CG LYS A 27 -0.899 3.752 -4.250 1.00 0.00 C ATOM 341 CD LYS A 27 -2.158 2.919 -4.424 1.00 0.00 C ATOM 342 CE LYS A 27 -3.358 3.788 -4.767 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.994 4.362 -3.550 1.00 0.00 N ATOM 0 H LYS A 27 1.012 2.693 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.222 0.965 -4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.218 3.610 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.286 2.720 -5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.816 4.075 -3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.971 4.653 -4.859 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.003 2.183 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.359 2.365 -3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.044 4.596 -5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.091 3.195 -5.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.808 4.948 -3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.317 3.591 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.303 4.949 -3.041 1.00 0.00 H new ATOM 357 N ARG A 28 1.944 0.141 -5.068 1.00 0.00 N ATOM 358 CA ARG A 28 3.191 -0.511 -5.450 1.00 0.00 C ATOM 359 C ARG A 28 3.760 0.109 -6.723 1.00 0.00 C ATOM 360 O ARG A 28 3.087 0.881 -7.406 1.00 0.00 O ATOM 361 CB ARG A 28 2.965 -2.009 -5.656 1.00 0.00 C ATOM 362 CG ARG A 28 2.959 -2.808 -4.363 1.00 0.00 C ATOM 363 CD ARG A 28 3.412 -4.241 -4.591 1.00 0.00 C ATOM 364 NE ARG A 28 2.721 -4.861 -5.718 1.00 0.00 N ATOM 365 CZ ARG A 28 1.481 -5.333 -5.650 1.00 0.00 C ATOM 366 NH1 ARG A 28 0.800 -5.256 -4.515 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.920 -5.884 -6.719 1.00 0.00 N ATOM 0 H ARG A 28 1.122 -0.192 -5.572 1.00 0.00 H new ATOM 0 HA ARG A 28 3.910 -0.367 -4.643 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.015 -2.157 -6.169 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.745 -2.399 -6.310 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.615 -2.330 -3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.955 -2.806 -3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.487 -4.257 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.232 -4.826 -3.689 1.00 0.00 H new ATOM 0 HE ARG A 28 3.217 -4.936 -6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.228 -4.834 -3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.152 -5.619 -4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.441 -5.945 -7.594 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.032 -6.246 -6.666 1.00 0.00 H new ATOM 381 N CYS A 29 5.005 -0.235 -7.037 1.00 0.00 N ATOM 382 CA CYS A 29 5.666 0.287 -8.226 1.00 0.00 C ATOM 383 C CYS A 29 4.870 -0.051 -9.484 1.00 0.00 C ATOM 384 O CYS A 29 4.706 -1.220 -9.832 1.00 0.00 O ATOM 385 CB CYS A 29 7.083 -0.280 -8.339 1.00 0.00 C ATOM 386 SG CYS A 29 8.138 0.587 -9.544 1.00 0.00 S ATOM 0 H CYS A 29 5.576 -0.874 -6.483 1.00 0.00 H new ATOM 0 HA CYS A 29 5.722 1.372 -8.133 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.559 -0.238 -7.359 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.021 -1.332 -8.618 1.00 0.00 H new ATOM 0 HG CYS A 29 9.058 1.255 -8.914 1.00 0.00 H new ATOM 391 N SER A 30 4.378 0.982 -10.161 1.00 0.00 N ATOM 392 CA SER A 30 3.596 0.795 -11.378 1.00 0.00 C ATOM 393 C SER A 30 4.480 0.310 -12.523 1.00 0.00 C ATOM 394 O SER A 30 4.006 0.089 -13.637 1.00 0.00 O ATOM 395 CB SER A 30 2.905 2.102 -11.770 1.00 0.00 C ATOM 396 OG SER A 30 1.782 1.856 -12.600 1.00 0.00 O ATOM 0 H SER A 30 4.507 1.956 -9.888 1.00 0.00 H new ATOM 0 HA SER A 30 2.839 0.036 -11.181 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.588 2.633 -10.872 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.611 2.749 -12.291 1.00 0.00 H new ATOM 0 HG SER A 30 2.017 1.191 -13.280 1.00 0.00 H new ATOM 402 N ARG A 31 5.769 0.148 -12.239 1.00 0.00 N ATOM 403 CA ARG A 31 6.720 -0.309 -13.244 1.00 0.00 C ATOM 404 C ARG A 31 6.870 -1.827 -13.201 1.00 0.00 C ATOM 405 O ARG A 31 6.838 -2.495 -14.235 1.00 0.00 O ATOM 406 CB ARG A 31 8.082 0.354 -13.028 1.00 0.00 C ATOM 407 CG ARG A 31 8.040 1.871 -13.110 1.00 0.00 C ATOM 408 CD ARG A 31 9.404 2.449 -13.454 1.00 0.00 C ATOM 409 NE ARG A 31 9.297 3.743 -14.121 1.00 0.00 N ATOM 410 CZ ARG A 31 9.161 4.895 -13.473 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.115 4.912 -12.148 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.071 6.032 -14.150 1.00 0.00 N ATOM 0 H ARG A 31 6.178 0.327 -11.322 1.00 0.00 H new ATOM 0 HA ARG A 31 6.337 -0.026 -14.224 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.468 0.062 -12.051 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.782 -0.023 -13.773 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.314 2.176 -13.864 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.701 2.279 -12.158 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.992 2.558 -12.543 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.941 1.752 -14.098 1.00 0.00 H new ATOM 0 HE ARG A 31 9.328 3.764 -15.140 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.184 4.040 -11.624 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.011 5.798 -11.653 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.106 6.023 -15.169 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.967 6.916 -13.651 1.00 0.00 H new ATOM 426 N CYS A 32 7.034 -2.367 -11.998 1.00 0.00 N ATOM 427 CA CYS A 32 7.189 -3.805 -11.818 1.00 0.00 C ATOM 428 C CYS A 32 6.184 -4.338 -10.802 1.00 0.00 C ATOM 429 O CYS A 32 5.881 -5.531 -10.781 1.00 0.00 O ATOM 430 CB CYS A 32 8.613 -4.132 -11.364 1.00 0.00 C ATOM 431 SG CYS A 32 9.121 -3.279 -9.836 1.00 0.00 S ATOM 0 H CYS A 32 7.063 -1.829 -11.132 1.00 0.00 H new ATOM 0 HA CYS A 32 7.000 -4.289 -12.776 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.696 -5.208 -11.211 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.307 -3.869 -12.162 1.00 0.00 H new ATOM 0 HG CYS A 32 8.737 -2.038 -9.884 1.00 0.00 H new ATOM 436 N GLN A 33 5.671 -3.446 -9.961 1.00 0.00 N ATOM 437 CA GLN A 33 4.700 -3.827 -8.942 1.00 0.00 C ATOM 438 C GLN A 33 5.301 -4.834 -7.967 1.00 0.00 C ATOM 439 O GLN A 33 4.599 -5.692 -7.434 1.00 0.00 O ATOM 440 CB GLN A 33 3.448 -4.416 -9.595 1.00 0.00 C ATOM 441 CG GLN A 33 2.962 -3.628 -10.800 1.00 0.00 C ATOM 442 CD GLN A 33 3.641 -4.053 -12.087 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.354 -5.120 -12.630 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.546 -3.218 -12.584 1.00 0.00 N ATOM 0 H GLN A 33 5.911 -2.455 -9.965 1.00 0.00 H new ATOM 0 HA GLN A 33 4.424 -2.931 -8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.656 -5.441 -9.902 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.649 -4.461 -8.855 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.884 -3.756 -10.903 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.142 -2.566 -10.632 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.753 -2.344 -12.101 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.034 -3.451 -13.449 1.00 0.00 H new ATOM 453 N ASN A 34 6.606 -4.723 -7.739 1.00 0.00 N ATOM 454 CA ASN A 34 7.302 -5.624 -6.828 1.00 0.00 C ATOM 455 C ASN A 34 7.845 -4.866 -5.621 1.00 0.00 C ATOM 456 O ASN A 34 8.539 -5.436 -4.779 1.00 0.00 O ATOM 457 CB ASN A 34 8.446 -6.334 -7.555 1.00 0.00 C ATOM 458 CG ASN A 34 7.971 -7.538 -8.345 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.337 -8.675 -8.044 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.151 -7.294 -9.360 1.00 0.00 N ATOM 0 H ASN A 34 7.202 -4.018 -8.173 1.00 0.00 H new ATOM 0 HA ASN A 34 6.587 -6.367 -6.476 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.936 -5.631 -8.229 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.193 -6.652 -6.828 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.798 -8.065 -9.927 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.874 -6.336 -9.573 1.00 0.00 H new ATOM 467 N GLU A 35 7.523 -3.579 -5.544 1.00 0.00 N ATOM 468 CA GLU A 35 7.979 -2.743 -4.439 1.00 0.00 C ATOM 469 C GLU A 35 6.820 -1.948 -3.844 1.00 0.00 C ATOM 470 O GLU A 35 5.722 -1.922 -4.400 1.00 0.00 O ATOM 471 CB GLU A 35 9.077 -1.787 -4.913 1.00 0.00 C ATOM 472 CG GLU A 35 9.854 -1.143 -3.777 1.00 0.00 C ATOM 473 CD GLU A 35 10.237 -2.134 -2.696 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.077 -3.017 -2.970 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.697 -2.027 -1.575 1.00 0.00 O ATOM 0 H GLU A 35 6.949 -3.093 -6.233 1.00 0.00 H new ATOM 0 HA GLU A 35 8.384 -3.396 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.770 -2.332 -5.553 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.627 -1.004 -5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.756 -0.680 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.254 -0.346 -3.338 1.00 0.00 H new ATOM 482 N TRP A 36 7.073 -1.304 -2.711 1.00 0.00 N ATOM 483 CA TRP A 36 6.052 -0.509 -2.039 1.00 0.00 C ATOM 484 C TRP A 36 6.546 0.911 -1.785 1.00 0.00 C ATOM 485 O TRP A 36 7.740 1.136 -1.586 1.00 0.00 O ATOM 486 CB TRP A 36 5.652 -1.167 -0.717 1.00 0.00 C ATOM 487 CG TRP A 36 4.809 -2.394 -0.895 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.211 -3.692 -0.757 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.422 -2.437 -1.247 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.158 -4.539 -1.002 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.048 -3.794 -1.303 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.458 -1.461 -1.517 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.754 -4.197 -1.620 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.174 -1.863 -1.831 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.831 -3.221 -1.880 1.00 0.00 C ATOM 0 H TRP A 36 7.977 -1.317 -2.238 1.00 0.00 H new ATOM 0 HA TRP A 36 5.180 -0.459 -2.691 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.553 -1.431 -0.164 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.106 -0.445 -0.110 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.210 -4.006 -0.494 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.196 -5.558 -0.966 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.712 -0.412 -1.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.488 -5.243 -1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.421 -1.118 -2.042 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.182 -3.503 -2.128 1.00 0.00 H new ATOM 506 N TYR A 37 5.621 1.864 -1.792 1.00 0.00 N ATOM 507 CA TYR A 37 5.964 3.263 -1.565 1.00 0.00 C ATOM 508 C TYR A 37 4.757 4.044 -1.054 1.00 0.00 C ATOM 509 O TYR A 37 3.707 4.079 -1.698 1.00 0.00 O ATOM 510 CB TYR A 37 6.488 3.898 -2.854 1.00 0.00 C ATOM 511 CG TYR A 37 7.798 3.311 -3.330 1.00 0.00 C ATOM 512 CD1 TYR A 37 9.009 3.761 -2.818 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.824 2.307 -4.290 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.208 3.228 -3.250 1.00 0.00 C ATOM 515 CE2 TYR A 37 9.019 1.768 -4.726 1.00 0.00 C ATOM 516 CZ TYR A 37 10.208 2.232 -4.204 1.00 0.00 C ATOM 517 OH TYR A 37 11.400 1.698 -4.637 1.00 0.00 O ATOM 0 H TYR A 37 4.628 1.694 -1.952 1.00 0.00 H new ATOM 0 HA TYR A 37 6.746 3.300 -0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.740 3.779 -3.638 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.616 4.969 -2.696 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.013 4.540 -2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.895 1.942 -4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.141 3.589 -2.843 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.022 0.987 -5.472 1.00 0.00 H new ATOM 0 HH TYR A 37 12.142 2.124 -4.159 1.00 0.00 H new ATOM 527 N CYS A 38 4.914 4.670 0.107 1.00 0.00 N ATOM 528 CA CYS A 38 3.839 5.452 0.707 1.00 0.00 C ATOM 529 C CYS A 38 3.411 6.588 -0.218 1.00 0.00 C ATOM 530 O CYS A 38 2.227 6.914 -0.311 1.00 0.00 O ATOM 531 CB CYS A 38 4.283 6.018 2.056 1.00 0.00 C ATOM 532 SG CYS A 38 5.428 7.430 1.930 1.00 0.00 S ATOM 0 H CYS A 38 5.776 4.651 0.652 1.00 0.00 H new ATOM 0 HA CYS A 38 2.986 4.791 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.401 6.328 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.762 5.225 2.630 1.00 0.00 H new ATOM 0 HG CYS A 38 6.492 7.191 2.638 1.00 0.00 H new ATOM 537 N CYS A 39 4.382 7.185 -0.900 1.00 0.00 N ATOM 538 CA CYS A 39 4.107 8.285 -1.817 1.00 0.00 C ATOM 539 C CYS A 39 4.921 8.141 -3.099 1.00 0.00 C ATOM 540 O CYS A 39 5.906 7.404 -3.140 1.00 0.00 O ATOM 541 CB CYS A 39 4.420 9.625 -1.149 1.00 0.00 C ATOM 542 SG CYS A 39 3.122 10.216 -0.037 1.00 0.00 S ATOM 0 H CYS A 39 5.366 6.926 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 39 3.048 8.254 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.349 9.531 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.590 10.374 -1.923 1.00 0.00 H new ATOM 0 HG CYS A 39 2.339 9.228 0.280 1.00 0.00 H new ATOM 548 N ARG A 40 4.501 8.848 -4.143 1.00 0.00 N ATOM 549 CA ARG A 40 5.190 8.796 -5.427 1.00 0.00 C ATOM 550 C ARG A 40 6.627 9.291 -5.294 1.00 0.00 C ATOM 551 O ARG A 40 7.556 8.671 -5.810 1.00 0.00 O ATOM 552 CB ARG A 40 4.443 9.637 -6.464 1.00 0.00 C ATOM 553 CG ARG A 40 5.150 9.715 -7.808 1.00 0.00 C ATOM 554 CD ARG A 40 4.714 8.589 -8.732 1.00 0.00 C ATOM 555 NE ARG A 40 5.113 8.832 -10.116 1.00 0.00 N ATOM 556 CZ ARG A 40 4.524 8.262 -11.162 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.514 7.422 -10.981 1.00 0.00 N ATOM 558 NH2 ARG A 40 4.943 8.534 -12.391 1.00 0.00 N ATOM 0 H ARG A 40 3.688 9.463 -4.125 1.00 0.00 H new ATOM 0 HA ARG A 40 5.212 7.758 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.447 9.218 -6.610 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.310 10.646 -6.074 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.937 10.675 -8.277 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.228 9.666 -7.657 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.148 7.650 -8.389 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.631 8.477 -8.681 1.00 0.00 H new ATOM 0 HE ARG A 40 5.886 9.474 -10.289 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.188 7.212 -10.038 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.063 6.986 -11.785 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.718 9.181 -12.534 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.490 8.096 -13.193 1.00 0.00 H new ATOM 572 N GLU A 41 6.800 10.410 -4.599 1.00 0.00 N ATOM 573 CA GLU A 41 8.124 10.988 -4.400 1.00 0.00 C ATOM 574 C GLU A 41 9.124 9.920 -3.964 1.00 0.00 C ATOM 575 O GLU A 41 10.179 9.756 -4.576 1.00 0.00 O ATOM 576 CB GLU A 41 8.066 12.104 -3.355 1.00 0.00 C ATOM 577 CG GLU A 41 9.077 13.214 -3.592 1.00 0.00 C ATOM 578 CD GLU A 41 9.008 14.301 -2.537 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.541 14.011 -1.416 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.423 15.441 -2.833 1.00 0.00 O ATOM 0 H GLU A 41 6.041 10.934 -4.164 1.00 0.00 H new ATOM 0 HA GLU A 41 8.456 11.406 -5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.064 12.532 -3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.235 11.675 -2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.081 12.789 -3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.904 13.654 -4.574 1.00 0.00 H new ATOM 587 N CYS A 42 8.783 9.198 -2.902 1.00 0.00 N ATOM 588 CA CYS A 42 9.650 8.147 -2.383 1.00 0.00 C ATOM 589 C CYS A 42 10.031 7.162 -3.485 1.00 0.00 C ATOM 590 O CYS A 42 11.208 6.859 -3.679 1.00 0.00 O ATOM 591 CB CYS A 42 8.956 7.404 -1.239 1.00 0.00 C ATOM 592 SG CYS A 42 9.001 8.286 0.355 1.00 0.00 S ATOM 0 H CYS A 42 7.913 9.321 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 42 10.560 8.614 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.917 7.225 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.426 6.428 -1.116 1.00 0.00 H new ATOM 0 HG CYS A 42 10.225 8.629 0.627 1.00 0.00 H new ATOM 597 N GLN A 43 9.028 6.667 -4.202 1.00 0.00 N ATOM 598 CA GLN A 43 9.259 5.717 -5.284 1.00 0.00 C ATOM 599 C GLN A 43 10.210 6.298 -6.325 1.00 0.00 C ATOM 600 O GLN A 43 10.743 5.574 -7.166 1.00 0.00 O ATOM 601 CB GLN A 43 7.934 5.332 -5.944 1.00 0.00 C ATOM 602 CG GLN A 43 8.081 4.293 -7.043 1.00 0.00 C ATOM 603 CD GLN A 43 6.790 4.058 -7.802 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.714 4.459 -7.358 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.890 3.407 -8.955 1.00 0.00 N ATOM 0 H GLN A 43 8.048 6.908 -4.054 1.00 0.00 H new ATOM 0 HA GLN A 43 9.718 4.824 -4.859 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.256 4.949 -5.182 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.472 6.227 -6.361 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.854 4.615 -7.740 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.417 3.353 -6.606 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.802 3.092 -9.286 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.055 3.222 -9.510 1.00 0.00 H new ATOM 614 N VAL A 44 10.417 7.609 -6.263 1.00 0.00 N ATOM 615 CA VAL A 44 11.305 8.288 -7.200 1.00 0.00 C ATOM 616 C VAL A 44 12.677 8.530 -6.581 1.00 0.00 C ATOM 617 O VAL A 44 13.697 8.490 -7.268 1.00 0.00 O ATOM 618 CB VAL A 44 10.715 9.635 -7.657 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.611 10.285 -8.699 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.306 9.443 -8.198 1.00 0.00 C ATOM 0 H VAL A 44 9.982 8.223 -5.574 1.00 0.00 H new ATOM 0 HA VAL A 44 11.411 7.634 -8.066 1.00 0.00 H new ATOM 0 HB VAL A 44 10.661 10.299 -6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.177 11.236 -9.010 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.599 10.459 -8.272 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.700 9.627 -9.564 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.904 10.405 -8.516 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.332 8.761 -9.048 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.670 9.025 -7.417 1.00 0.00 H new ATOM 630 N LYS A 45 12.694 8.782 -5.276 1.00 0.00 N ATOM 631 CA LYS A 45 13.941 9.030 -4.561 1.00 0.00 C ATOM 632 C LYS A 45 14.754 7.747 -4.425 1.00 0.00 C ATOM 633 O LYS A 45 15.958 7.733 -4.685 1.00 0.00 O ATOM 634 CB LYS A 45 13.651 9.612 -3.176 1.00 0.00 C ATOM 635 CG LYS A 45 12.892 10.927 -3.214 1.00 0.00 C ATOM 636 CD LYS A 45 12.726 11.516 -1.824 1.00 0.00 C ATOM 637 CE LYS A 45 11.712 12.650 -1.816 1.00 0.00 C ATOM 638 NZ LYS A 45 11.899 13.554 -0.648 1.00 0.00 N ATOM 0 H LYS A 45 11.858 8.820 -4.692 1.00 0.00 H new ATOM 0 HA LYS A 45 14.524 9.749 -5.136 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.076 8.887 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.594 9.762 -2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.423 11.636 -3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.911 10.769 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.406 10.736 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.688 11.884 -1.466 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.803 13.225 -2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.704 12.236 -1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.189 14.313 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.787 13.012 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.852 13.970 -0.680 1.00 0.00 H new ATOM 652 N HIS A 46 14.089 6.670 -4.019 1.00 0.00 N ATOM 653 CA HIS A 46 14.751 5.381 -3.851 1.00 0.00 C ATOM 654 C HIS A 46 15.041 4.739 -5.205 1.00 0.00 C ATOM 655 O HIS A 46 15.768 3.750 -5.290 1.00 0.00 O ATOM 656 CB HIS A 46 13.887 4.447 -3.005 1.00 0.00 C ATOM 657 CG HIS A 46 14.467 3.075 -2.845 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.928 1.956 -3.443 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.546 2.646 -2.150 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.650 0.897 -3.123 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.638 1.288 -2.339 1.00 0.00 N ATOM 0 H HIS A 46 13.093 6.664 -3.800 1.00 0.00 H new ATOM 0 HA HIS A 46 15.698 5.550 -3.339 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.746 4.890 -2.019 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.901 4.365 -3.462 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.211 3.257 -1.557 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.464 -0.116 -3.447 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.353 0.681 -1.939 1.00 0.00 H new ATOM 669 N TRP A 47 14.466 5.307 -6.258 1.00 0.00 N ATOM 670 CA TRP A 47 14.662 4.789 -7.608 1.00 0.00 C ATOM 671 C TRP A 47 16.110 4.360 -7.821 1.00 0.00 C ATOM 672 O TRP A 47 16.383 3.199 -8.121 1.00 0.00 O ATOM 673 CB TRP A 47 14.272 5.845 -8.643 1.00 0.00 C ATOM 674 CG TRP A 47 14.324 5.341 -10.054 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.156 5.770 -11.048 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.507 4.314 -10.627 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.906 5.072 -12.205 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.900 4.172 -11.973 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.484 3.499 -10.135 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.303 3.250 -12.828 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.893 2.585 -10.985 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.304 2.465 -12.320 1.00 0.00 C ATOM 0 H TRP A 47 13.860 6.126 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 47 14.022 3.916 -7.732 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.264 6.199 -8.428 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.938 6.702 -8.546 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.901 6.544 -10.941 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.391 5.203 -13.093 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.161 3.582 -9.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.618 3.157 -13.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.100 1.952 -10.615 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.823 1.739 -12.959 1.00 0.00 H new ATOM 693 N GLU A 48 17.032 5.304 -7.664 1.00 0.00 N ATOM 694 CA GLU A 48 18.451 5.022 -7.841 1.00 0.00 C ATOM 695 C GLU A 48 18.795 3.623 -7.336 1.00 0.00 C ATOM 696 O GLU A 48 19.645 2.937 -7.904 1.00 0.00 O ATOM 697 CB GLU A 48 19.297 6.063 -7.104 1.00 0.00 C ATOM 698 CG GLU A 48 20.790 5.916 -7.345 1.00 0.00 C ATOM 699 CD GLU A 48 21.605 6.966 -6.615 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.122 7.480 -5.585 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.725 7.273 -7.074 1.00 0.00 O ATOM 0 H GLU A 48 16.822 6.270 -7.415 1.00 0.00 H new ATOM 0 HA GLU A 48 18.674 5.071 -8.907 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.984 7.060 -7.415 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.101 5.987 -6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.110 4.925 -7.024 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.990 5.985 -8.414 1.00 0.00 H new ATOM 708 N LYS A 49 18.127 3.207 -6.265 1.00 0.00 N ATOM 709 CA LYS A 49 18.359 1.890 -5.683 1.00 0.00 C ATOM 710 C LYS A 49 17.365 0.871 -6.229 1.00 0.00 C ATOM 711 O LYS A 49 17.715 -0.284 -6.474 1.00 0.00 O ATOM 712 CB LYS A 49 18.251 1.958 -4.158 1.00 0.00 C ATOM 713 CG LYS A 49 19.160 3.000 -3.530 1.00 0.00 C ATOM 714 CD LYS A 49 18.570 3.551 -2.242 1.00 0.00 C ATOM 715 CE LYS A 49 19.627 4.242 -1.395 1.00 0.00 C ATOM 716 NZ LYS A 49 19.020 5.135 -0.370 1.00 0.00 N ATOM 0 H LYS A 49 17.421 3.763 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 49 19.365 1.572 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.219 2.176 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.491 0.980 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.135 2.558 -3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.322 3.815 -4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.773 4.256 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.118 2.740 -1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.245 3.492 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.285 4.824 -2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.773 5.587 0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.450 5.867 -0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.412 4.576 0.261 1.00 0.00 H new ATOM 730 N HIS A 50 16.123 1.305 -6.419 1.00 0.00 N ATOM 731 CA HIS A 50 15.078 0.431 -6.938 1.00 0.00 C ATOM 732 C HIS A 50 15.349 0.065 -8.394 1.00 0.00 C ATOM 733 O HIS A 50 15.500 -1.108 -8.732 1.00 0.00 O ATOM 734 CB HIS A 50 13.711 1.105 -6.816 1.00 0.00 C ATOM 735 CG HIS A 50 12.569 0.220 -7.210 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.437 -1.080 -6.769 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.500 0.456 -8.007 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.339 -1.606 -7.280 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.751 -0.695 -8.034 1.00 0.00 N ATOM 0 H HIS A 50 15.816 2.257 -6.221 1.00 0.00 H new ATOM 0 HA HIS A 50 15.078 -0.484 -6.345 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.567 1.433 -5.786 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.699 1.999 -7.440 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.278 1.377 -8.525 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.982 -2.611 -7.110 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.882 -0.825 -8.552 1.00 0.00 H new ATOM 747 N GLY A 51 15.409 1.078 -9.253 1.00 0.00 N ATOM 748 CA GLY A 51 15.662 0.843 -10.662 1.00 0.00 C ATOM 749 C GLY A 51 16.589 -0.333 -10.897 1.00 0.00 C ATOM 750 O GLY A 51 16.463 -1.045 -11.894 1.00 0.00 O ATOM 0 H GLY A 51 15.287 2.058 -8.998 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.716 0.663 -11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.098 1.739 -11.104 1.00 0.00 H new ATOM 754 N LYS A 52 17.525 -0.539 -9.977 1.00 0.00 N ATOM 755 CA LYS A 52 18.479 -1.636 -10.087 1.00 0.00 C ATOM 756 C LYS A 52 17.759 -2.962 -10.310 1.00 0.00 C ATOM 757 O LYS A 52 18.104 -3.724 -11.214 1.00 0.00 O ATOM 758 CB LYS A 52 19.341 -1.718 -8.825 1.00 0.00 C ATOM 759 CG LYS A 52 20.235 -0.507 -8.619 1.00 0.00 C ATOM 760 CD LYS A 52 21.273 -0.757 -7.538 1.00 0.00 C ATOM 761 CE LYS A 52 21.860 0.546 -7.017 1.00 0.00 C ATOM 762 NZ LYS A 52 23.021 0.996 -7.833 1.00 0.00 N ATOM 0 H LYS A 52 17.643 0.040 -9.146 1.00 0.00 H new ATOM 0 HA LYS A 52 19.121 -1.442 -10.946 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.691 -1.831 -7.958 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.962 -2.613 -8.876 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.736 -0.260 -9.555 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.625 0.354 -8.347 1.00 0.00 H new ATOM 0 HD2 LYS A 52 20.817 -1.307 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.071 -1.383 -7.936 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.091 1.319 -7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.173 0.415 -5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.393 1.887 -7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.765 0.270 -7.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.717 1.146 -8.816 1.00 0.00 H new ATOM 776 N THR A 53 16.755 -3.232 -9.481 1.00 0.00 N ATOM 777 CA THR A 53 15.986 -4.466 -9.589 1.00 0.00 C ATOM 778 C THR A 53 14.663 -4.228 -10.308 1.00 0.00 C ATOM 779 O THR A 53 13.997 -5.173 -10.733 1.00 0.00 O ATOM 780 CB THR A 53 15.701 -5.073 -8.202 1.00 0.00 C ATOM 781 OG1 THR A 53 14.751 -4.264 -7.499 1.00 0.00 O ATOM 782 CG2 THR A 53 16.981 -5.185 -7.387 1.00 0.00 C ATOM 0 H THR A 53 16.456 -2.613 -8.728 1.00 0.00 H new ATOM 0 HA THR A 53 16.590 -5.165 -10.167 1.00 0.00 H new ATOM 0 HB THR A 53 15.291 -6.073 -8.345 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.574 -4.657 -6.619 1.00 0.00 H new ATOM 0 HG21 THR A 53 16.755 -5.616 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.691 -5.825 -7.911 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.415 -4.194 -7.254 1.00 0.00 H new ATOM 790 N CYS A 54 14.288 -2.961 -10.443 1.00 0.00 N ATOM 791 CA CYS A 54 13.044 -2.599 -11.112 1.00 0.00 C ATOM 792 C CYS A 54 12.920 -3.313 -12.455 1.00 0.00 C ATOM 793 O CYS A 54 13.876 -3.921 -12.937 1.00 0.00 O ATOM 794 CB CYS A 54 12.974 -1.084 -11.319 1.00 0.00 C ATOM 795 SG CYS A 54 11.300 -0.458 -11.669 1.00 0.00 S ATOM 0 H CYS A 54 14.828 -2.167 -10.098 1.00 0.00 H new ATOM 0 HA CYS A 54 12.215 -2.911 -10.477 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.357 -0.588 -10.427 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.633 -0.810 -12.143 1.00 0.00 H new ATOM 0 HG CYS A 54 11.317 0.842 -11.685 1.00 0.00 H new