USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=18 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= -0.0214 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -145:sc= 0.411 (180deg=-0.0236) USER MOD Set 2.1: A 18 CYS SG : rot -167:sc= -1.46 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -2.3! USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.512 USER MOD Set 2.4: A 39 CYS SG : rot 14:sc= 0.01 USER MOD Set 2.5: A 42 CYS SG : rot -44:sc= 1.41 USER MOD Set 3.1: A 29 CYS SG : rot 42:sc= 0.105 USER MOD Set 3.2: A 32 CYS SG : rot -43:sc= 0.0718 USER MOD Set 3.3: A 37 TYR OH : rot 12:sc= 0.694 USER MOD Set 3.4: A 43 GLN :FLIP amide:sc= -0.161 F(o=-7.6,f=-4.7) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -3.33! C(o=-4.7!,f=-11!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.1 K(o=-4.7,f=-7.4) USER MOD Set 3.7: A 54 CYS SG : rot 177:sc= -0.965! 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 :FLIP amide:sc= -8.89! C(o=-13!,f=-8.9!) USER MOD Single : A 34 ASN : amide:sc= 0.542 K(o=0.54,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -143:sc= -0.774 (180deg=-2.37!) 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 -0.120 -4.404 6.312 1.00 0.00 N ATOM 166 CA ARG A 15 0.203 -3.374 5.332 1.00 0.00 C ATOM 167 C ARG A 15 1.693 -3.386 5.003 1.00 0.00 C ATOM 168 O ARG A 15 2.537 -3.710 5.839 1.00 0.00 O ATOM 169 CB ARG A 15 -0.202 -1.995 5.857 1.00 0.00 C ATOM 170 CG ARG A 15 -0.202 -1.896 7.374 1.00 0.00 C ATOM 171 CD ARG A 15 -1.110 -0.777 7.859 1.00 0.00 C ATOM 172 NE ARG A 15 -2.492 -0.966 7.424 1.00 0.00 N ATOM 173 CZ ARG A 15 -3.378 0.020 7.343 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.029 1.258 7.665 1.00 0.00 N ATOM 175 NH2 ARG A 15 -4.617 -0.231 6.939 1.00 0.00 N ATOM 0 HA ARG A 15 -0.356 -3.587 4.421 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.480 -1.247 5.453 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.198 -1.752 5.486 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.530 -2.843 7.802 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.814 -1.721 7.728 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.076 -0.729 8.947 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.740 0.178 7.486 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.793 -1.907 7.169 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.078 1.455 7.976 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.712 2.013 7.602 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.890 -1.182 6.690 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.297 0.527 6.877 1.00 0.00 H new ATOM 189 N PRO A 16 2.026 -3.026 3.755 1.00 0.00 N ATOM 190 CA PRO A 16 3.415 -2.988 3.286 1.00 0.00 C ATOM 191 C PRO A 16 4.213 -1.859 3.929 1.00 0.00 C ATOM 192 O PRO A 16 3.799 -1.292 4.940 1.00 0.00 O ATOM 193 CB PRO A 16 3.274 -2.752 1.780 1.00 0.00 C ATOM 194 CG PRO A 16 1.958 -2.071 1.624 1.00 0.00 C ATOM 195 CD PRO A 16 1.073 -2.628 2.705 1.00 0.00 C ATOM 0 HA PRO A 16 3.956 -3.899 3.540 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.087 -2.134 1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.301 -3.691 1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.063 -0.991 1.724 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.535 -2.260 0.637 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.364 -1.884 3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.490 -3.477 2.349 1.00 0.00 H new ATOM 203 N ARG A 17 5.359 -1.538 3.337 1.00 0.00 N ATOM 204 CA ARG A 17 6.215 -0.478 3.854 1.00 0.00 C ATOM 205 C ARG A 17 7.003 0.183 2.726 1.00 0.00 C ATOM 206 O ARG A 17 7.519 -0.493 1.836 1.00 0.00 O ATOM 207 CB ARG A 17 7.178 -1.036 4.903 1.00 0.00 C ATOM 208 CG ARG A 17 7.582 -0.021 5.960 1.00 0.00 C ATOM 209 CD ARG A 17 6.379 0.473 6.747 1.00 0.00 C ATOM 210 NE ARG A 17 6.734 0.847 8.114 1.00 0.00 N ATOM 211 CZ ARG A 17 6.887 -0.030 9.099 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.716 -1.325 8.872 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.212 0.388 10.316 1.00 0.00 N ATOM 0 H ARG A 17 5.716 -1.997 2.499 1.00 0.00 H new ATOM 0 HA ARG A 17 5.578 0.274 4.319 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.713 -1.892 5.392 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.074 -1.403 4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.304 -0.471 6.641 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.078 0.824 5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.941 1.332 6.238 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.617 -0.306 6.771 1.00 0.00 H new ATOM 0 HE ARG A 17 6.872 1.836 8.323 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.466 -1.650 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.834 -1.996 9.631 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.344 1.383 10.495 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.329 -0.286 11.072 1.00 0.00 H new ATOM 227 N CYS A 18 7.090 1.508 2.770 1.00 0.00 N ATOM 228 CA CYS A 18 7.813 2.262 1.752 1.00 0.00 C ATOM 229 C CYS A 18 9.243 1.748 1.609 1.00 0.00 C ATOM 230 O CYS A 18 9.744 1.028 2.472 1.00 0.00 O ATOM 231 CB CYS A 18 7.826 3.751 2.104 1.00 0.00 C ATOM 232 SG CYS A 18 8.164 4.846 0.688 1.00 0.00 S ATOM 0 H CYS A 18 6.669 2.082 3.500 1.00 0.00 H new ATOM 0 HA CYS A 18 7.300 2.126 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.862 4.020 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.579 3.925 2.872 1.00 0.00 H new ATOM 0 HG CYS A 18 8.421 6.045 1.119 1.00 0.00 H new ATOM 237 N ALA A 19 9.893 2.125 0.513 1.00 0.00 N ATOM 238 CA ALA A 19 11.266 1.705 0.257 1.00 0.00 C ATOM 239 C ALA A 19 12.232 2.877 0.393 1.00 0.00 C ATOM 240 O ALA A 19 13.426 2.743 0.124 1.00 0.00 O ATOM 241 CB ALA A 19 11.378 1.083 -1.127 1.00 0.00 C ATOM 0 H ALA A 19 9.492 2.720 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 19 11.537 0.957 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.408 0.774 -1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.723 0.214 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.084 1.814 -1.880 1.00 0.00 H new ATOM 247 N TYR A 20 11.709 4.024 0.811 1.00 0.00 N ATOM 248 CA TYR A 20 12.526 5.220 0.979 1.00 0.00 C ATOM 249 C TYR A 20 12.404 5.768 2.398 1.00 0.00 C ATOM 250 O TYR A 20 13.383 6.232 2.983 1.00 0.00 O ATOM 251 CB TYR A 20 12.111 6.292 -0.031 1.00 0.00 C ATOM 252 CG TYR A 20 12.662 7.664 0.283 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.046 8.485 1.219 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.801 8.140 -0.357 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.545 9.740 1.508 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.308 9.393 -0.073 1.00 0.00 C ATOM 257 CZ TYR A 20 13.677 10.190 0.860 1.00 0.00 C ATOM 258 OH TYR A 20 14.179 11.439 1.146 1.00 0.00 O ATOM 0 H TYR A 20 10.723 4.151 1.040 1.00 0.00 H new ATOM 0 HA TYR A 20 13.566 4.947 0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.447 5.993 -1.024 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.023 6.346 -0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.161 8.136 1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.298 7.520 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.052 10.366 2.237 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.194 9.747 -0.579 1.00 0.00 H new ATOM 0 HH TYR A 20 14.979 11.602 0.604 1.00 0.00 H new ATOM 268 N CYS A 21 11.195 5.709 2.946 1.00 0.00 N ATOM 269 CA CYS A 21 10.942 6.198 4.295 1.00 0.00 C ATOM 270 C CYS A 21 10.475 5.066 5.206 1.00 0.00 C ATOM 271 O CYS A 21 10.370 5.235 6.420 1.00 0.00 O ATOM 272 CB CYS A 21 9.893 7.312 4.269 1.00 0.00 C ATOM 273 SG CYS A 21 8.204 6.734 3.906 1.00 0.00 S ATOM 0 H CYS A 21 10.375 5.327 2.476 1.00 0.00 H new ATOM 0 HA CYS A 21 11.876 6.597 4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.893 7.819 5.234 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.181 8.051 3.521 1.00 0.00 H new ATOM 0 HG CYS A 21 7.345 7.621 4.312 1.00 0.00 H new ATOM 278 N SER A 22 10.196 3.911 4.609 1.00 0.00 N ATOM 279 CA SER A 22 9.736 2.752 5.365 1.00 0.00 C ATOM 280 C SER A 22 8.423 3.055 6.080 1.00 0.00 C ATOM 281 O SER A 22 8.204 2.617 7.209 1.00 0.00 O ATOM 282 CB SER A 22 10.798 2.326 6.381 1.00 0.00 C ATOM 283 OG SER A 22 12.050 2.115 5.752 1.00 0.00 O ATOM 0 H SER A 22 10.281 3.753 3.605 1.00 0.00 H new ATOM 0 HA SER A 22 9.566 1.935 4.663 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.898 3.092 7.150 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.480 1.411 6.882 1.00 0.00 H new ATOM 0 HG SER A 22 12.712 1.845 6.423 1.00 0.00 H new ATOM 289 N ALA A 23 7.554 3.808 5.414 1.00 0.00 N ATOM 290 CA ALA A 23 6.262 4.168 5.984 1.00 0.00 C ATOM 291 C ALA A 23 5.137 3.356 5.352 1.00 0.00 C ATOM 292 O ALA A 23 5.269 2.864 4.232 1.00 0.00 O ATOM 293 CB ALA A 23 6.004 5.657 5.807 1.00 0.00 C ATOM 0 H ALA A 23 7.721 4.180 4.479 1.00 0.00 H new ATOM 0 HA ALA A 23 6.286 3.938 7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.036 5.912 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.786 6.224 6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.005 5.903 4.745 1.00 0.00 H new ATOM 299 N GLU A 24 4.032 3.219 6.078 1.00 0.00 N ATOM 300 CA GLU A 24 2.885 2.464 5.587 1.00 0.00 C ATOM 301 C GLU A 24 2.609 2.785 4.121 1.00 0.00 C ATOM 302 O GLU A 24 2.177 3.887 3.786 1.00 0.00 O ATOM 303 CB GLU A 24 1.645 2.772 6.429 1.00 0.00 C ATOM 304 CG GLU A 24 1.477 1.850 7.625 1.00 0.00 C ATOM 305 CD GLU A 24 0.512 2.402 8.656 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.662 2.640 8.303 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.931 2.594 9.817 1.00 0.00 O ATOM 0 H GLU A 24 3.907 3.620 7.007 1.00 0.00 H new ATOM 0 HA GLU A 24 3.119 1.403 5.671 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.701 3.802 6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.760 2.699 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.121 0.878 7.283 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.448 1.687 8.092 1.00 0.00 H new ATOM 314 N ALA A 25 2.864 1.813 3.251 1.00 0.00 N ATOM 315 CA ALA A 25 2.642 1.990 1.821 1.00 0.00 C ATOM 316 C ALA A 25 1.241 1.539 1.422 1.00 0.00 C ATOM 317 O ALA A 25 0.630 0.709 2.096 1.00 0.00 O ATOM 318 CB ALA A 25 3.691 1.226 1.026 1.00 0.00 C ATOM 0 H ALA A 25 3.224 0.895 3.511 1.00 0.00 H new ATOM 0 HA ALA A 25 2.731 3.052 1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.513 1.367 -0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.683 1.598 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.629 0.165 1.267 1.00 0.00 H new ATOM 324 N SER A 26 0.737 2.091 0.323 1.00 0.00 N ATOM 325 CA SER A 26 -0.595 1.748 -0.163 1.00 0.00 C ATOM 326 C SER A 26 -0.544 1.312 -1.624 1.00 0.00 C ATOM 327 O SER A 26 -1.288 0.427 -2.046 1.00 0.00 O ATOM 328 CB SER A 26 -1.540 2.941 -0.007 1.00 0.00 C ATOM 329 OG SER A 26 -2.107 2.976 1.291 1.00 0.00 O ATOM 0 H SER A 26 1.230 2.777 -0.248 1.00 0.00 H new ATOM 0 HA SER A 26 -0.970 0.916 0.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.996 3.867 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.333 2.881 -0.752 1.00 0.00 H new ATOM 0 HG SER A 26 -2.706 3.748 1.366 1.00 0.00 H new ATOM 335 N LYS A 27 0.338 1.942 -2.392 1.00 0.00 N ATOM 336 CA LYS A 27 0.489 1.620 -3.806 1.00 0.00 C ATOM 337 C LYS A 27 1.880 1.063 -4.093 1.00 0.00 C ATOM 338 O LYS A 27 2.870 1.512 -3.515 1.00 0.00 O ATOM 339 CB LYS A 27 0.240 2.864 -4.663 1.00 0.00 C ATOM 340 CG LYS A 27 -1.036 3.604 -4.303 1.00 0.00 C ATOM 341 CD LYS A 27 -2.258 2.713 -4.450 1.00 0.00 C ATOM 342 CE LYS A 27 -3.495 3.519 -4.818 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.590 2.651 -5.331 1.00 0.00 N ATOM 0 H LYS A 27 0.960 2.679 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.248 0.857 -4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.086 3.543 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.196 2.570 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.970 3.967 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.143 4.479 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.071 1.961 -5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.435 2.179 -3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.845 4.066 -3.943 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.234 4.260 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.415 3.238 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.265 2.148 -6.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.857 1.961 -4.600 1.00 0.00 H new ATOM 357 N ARG A 28 1.947 0.084 -4.988 1.00 0.00 N ATOM 358 CA ARG A 28 3.217 -0.534 -5.351 1.00 0.00 C ATOM 359 C ARG A 28 3.741 0.033 -6.667 1.00 0.00 C ATOM 360 O ARG A 28 3.013 0.700 -7.402 1.00 0.00 O ATOM 361 CB ARG A 28 3.056 -2.051 -5.466 1.00 0.00 C ATOM 362 CG ARG A 28 3.032 -2.764 -4.124 1.00 0.00 C ATOM 363 CD ARG A 28 3.242 -4.262 -4.285 1.00 0.00 C ATOM 364 NE ARG A 28 1.977 -4.983 -4.400 1.00 0.00 N ATOM 365 CZ ARG A 28 1.286 -5.077 -5.530 1.00 0.00 C ATOM 366 NH1 ARG A 28 1.735 -4.500 -6.636 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.143 -5.751 -5.556 1.00 0.00 N ATOM 0 H ARG A 28 1.137 -0.299 -5.476 1.00 0.00 H new ATOM 0 HA ARG A 28 3.939 -0.310 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.132 -2.270 -6.001 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.874 -2.450 -6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.809 -2.354 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.078 -2.580 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.848 -4.450 -5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.800 -4.644 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 28 1.604 -5.439 -3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.614 -3.982 -6.620 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.202 -4.574 -7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.205 -6.197 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.387 -5.823 -6.424 1.00 0.00 H new ATOM 381 N CYS A 29 5.010 -0.235 -6.957 1.00 0.00 N ATOM 382 CA CYS A 29 5.634 0.249 -8.182 1.00 0.00 C ATOM 383 C CYS A 29 4.834 -0.184 -9.408 1.00 0.00 C ATOM 384 O CYS A 29 4.788 -1.367 -9.745 1.00 0.00 O ATOM 385 CB CYS A 29 7.069 -0.269 -8.288 1.00 0.00 C ATOM 386 SG CYS A 29 8.050 0.522 -9.604 1.00 0.00 S ATOM 0 H CYS A 29 5.627 -0.785 -6.359 1.00 0.00 H new ATOM 0 HA CYS A 29 5.650 1.338 -8.146 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.571 -0.115 -7.333 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.044 -1.344 -8.465 1.00 0.00 H new ATOM 0 HG CYS A 29 7.816 1.801 -9.610 1.00 0.00 H new ATOM 391 N SER A 30 4.205 0.782 -10.069 1.00 0.00 N ATOM 392 CA SER A 30 3.404 0.501 -11.255 1.00 0.00 C ATOM 393 C SER A 30 4.280 -0.014 -12.393 1.00 0.00 C ATOM 394 O SER A 30 3.780 -0.403 -13.448 1.00 0.00 O ATOM 395 CB SER A 30 2.655 1.758 -11.701 1.00 0.00 C ATOM 396 OG SER A 30 1.478 1.949 -10.936 1.00 0.00 O ATOM 0 H SER A 30 4.234 1.766 -9.804 1.00 0.00 H new ATOM 0 HA SER A 30 2.680 -0.272 -10.999 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.304 2.628 -11.598 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.397 1.676 -12.757 1.00 0.00 H new ATOM 0 HG SER A 30 1.019 2.760 -11.239 1.00 0.00 H new ATOM 402 N ARG A 31 5.590 -0.012 -12.170 1.00 0.00 N ATOM 403 CA ARG A 31 6.537 -0.477 -13.176 1.00 0.00 C ATOM 404 C ARG A 31 6.701 -1.993 -13.109 1.00 0.00 C ATOM 405 O ARG A 31 6.560 -2.689 -14.114 1.00 0.00 O ATOM 406 CB ARG A 31 7.894 0.202 -12.983 1.00 0.00 C ATOM 407 CG ARG A 31 7.806 1.716 -12.872 1.00 0.00 C ATOM 408 CD ARG A 31 9.165 2.332 -12.576 1.00 0.00 C ATOM 409 NE ARG A 31 9.876 2.701 -13.797 1.00 0.00 N ATOM 410 CZ ARG A 31 9.697 3.854 -14.432 1.00 0.00 C ATOM 411 NH1 ARG A 31 8.836 4.746 -13.963 1.00 0.00 N ATOM 412 NH2 ARG A 31 10.382 4.117 -15.538 1.00 0.00 N ATOM 0 H ARG A 31 6.020 0.306 -11.302 1.00 0.00 H new ATOM 0 HA ARG A 31 6.143 -0.214 -14.158 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.364 -0.193 -12.083 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.542 -0.056 -13.820 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.413 2.128 -13.801 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.104 1.984 -12.083 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.034 3.216 -11.952 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.767 1.625 -12.005 1.00 0.00 H new ATOM 0 HE ARG A 31 10.547 2.037 -14.183 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.309 4.548 -13.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.701 5.631 -14.453 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.046 3.434 -15.901 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.244 5.003 -16.025 1.00 0.00 H new ATOM 426 N CYS A 32 7.001 -2.498 -11.916 1.00 0.00 N ATOM 427 CA CYS A 32 7.186 -3.930 -11.717 1.00 0.00 C ATOM 428 C CYS A 32 6.191 -4.469 -10.693 1.00 0.00 C ATOM 429 O CYS A 32 5.854 -5.653 -10.705 1.00 0.00 O ATOM 430 CB CYS A 32 8.616 -4.222 -11.258 1.00 0.00 C ATOM 431 SG CYS A 32 9.109 -3.329 -9.749 1.00 0.00 S ATOM 0 H CYS A 32 7.121 -1.936 -11.073 1.00 0.00 H new ATOM 0 HA CYS A 32 7.008 -4.430 -12.669 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.719 -5.293 -11.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.305 -3.963 -12.062 1.00 0.00 H new ATOM 0 HG CYS A 32 8.691 -2.100 -9.816 1.00 0.00 H new ATOM 436 N GLN A 33 5.726 -3.592 -9.809 1.00 0.00 N ATOM 437 CA GLN A 33 4.770 -3.981 -8.779 1.00 0.00 C ATOM 438 C GLN A 33 5.403 -4.951 -7.787 1.00 0.00 C ATOM 439 O GLN A 33 4.721 -5.795 -7.208 1.00 0.00 O ATOM 440 CB GLN A 33 3.533 -4.617 -9.414 1.00 0.00 C ATOM 441 CG GLN A 33 3.064 -3.908 -10.675 1.00 0.00 C ATOM 442 CD GLN A 33 3.757 -4.419 -11.923 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.549 -3.559 -12.554 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.582 -5.572 -12.317 1.00 0.00 N flip ATOM 0 H GLN A 33 5.995 -2.609 -9.785 1.00 0.00 H new ATOM 0 HA GLN A 33 4.471 -3.082 -8.240 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.752 -5.658 -9.652 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.722 -4.620 -8.686 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.987 -4.039 -10.782 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.246 -2.838 -10.575 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.965 -6.199 -11.801 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.054 -5.900 -13.159 1.00 0.00 H new ATOM 453 N ASN A 34 6.713 -4.825 -7.598 1.00 0.00 N ATOM 454 CA ASN A 34 7.438 -5.693 -6.677 1.00 0.00 C ATOM 455 C ASN A 34 7.960 -4.901 -5.481 1.00 0.00 C ATOM 456 O ASN A 34 8.685 -5.434 -4.641 1.00 0.00 O ATOM 457 CB ASN A 34 8.602 -6.376 -7.397 1.00 0.00 C ATOM 458 CG ASN A 34 8.171 -7.631 -8.132 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.532 -8.743 -7.748 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.395 -7.456 -9.195 1.00 0.00 N ATOM 0 H ASN A 34 7.293 -4.131 -8.070 1.00 0.00 H new ATOM 0 HA ASN A 34 6.747 -6.454 -6.314 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.047 -5.678 -8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.375 -6.630 -6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.073 -8.263 -9.730 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.121 -6.515 -9.477 1.00 0.00 H new ATOM 467 N GLU A 35 7.584 -3.628 -5.411 1.00 0.00 N ATOM 468 CA GLU A 35 8.014 -2.764 -4.318 1.00 0.00 C ATOM 469 C GLU A 35 6.844 -1.949 -3.777 1.00 0.00 C ATOM 470 O GLU A 35 5.773 -1.902 -4.382 1.00 0.00 O ATOM 471 CB GLU A 35 9.129 -1.827 -4.788 1.00 0.00 C ATOM 472 CG GLU A 35 9.923 -1.208 -3.651 1.00 0.00 C ATOM 473 CD GLU A 35 10.159 -2.177 -2.508 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.723 -3.262 -2.758 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.779 -1.848 -1.365 1.00 0.00 O ATOM 0 H GLU A 35 6.983 -3.172 -6.098 1.00 0.00 H new ATOM 0 HA GLU A 35 8.395 -3.397 -3.516 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.809 -2.381 -5.435 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.693 -1.031 -5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.883 -0.860 -4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.392 -0.333 -3.277 1.00 0.00 H new ATOM 482 N TRP A 36 7.057 -1.308 -2.633 1.00 0.00 N ATOM 483 CA TRP A 36 6.019 -0.495 -2.008 1.00 0.00 C ATOM 484 C TRP A 36 6.515 0.927 -1.765 1.00 0.00 C ATOM 485 O TRP A 36 7.708 1.151 -1.558 1.00 0.00 O ATOM 486 CB TRP A 36 5.574 -1.125 -0.688 1.00 0.00 C ATOM 487 CG TRP A 36 4.750 -2.364 -0.870 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.183 -3.656 -0.783 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.351 -2.427 -1.171 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.138 -4.519 -1.012 1.00 0.00 N ATOM 491 CE2 TRP A 36 3.003 -3.789 -1.252 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.359 -1.465 -1.378 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.706 -4.210 -1.532 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.072 -1.884 -1.656 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.755 -3.247 -1.731 1.00 0.00 C ATOM 0 H TRP A 36 7.938 -1.335 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 36 5.167 -0.453 -2.687 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.455 -1.367 -0.094 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.998 -0.394 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.198 -3.956 -0.566 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.197 -5.537 -1.005 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.594 -0.412 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.459 -5.260 -1.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.298 -1.149 -1.818 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.260 -3.543 -1.950 1.00 0.00 H new ATOM 506 N TYR A 37 5.593 1.883 -1.792 1.00 0.00 N ATOM 507 CA TYR A 37 5.937 3.283 -1.577 1.00 0.00 C ATOM 508 C TYR A 37 4.729 4.071 -1.078 1.00 0.00 C ATOM 509 O TYR A 37 3.687 4.112 -1.733 1.00 0.00 O ATOM 510 CB TYR A 37 6.467 3.904 -2.870 1.00 0.00 C ATOM 511 CG TYR A 37 7.760 3.286 -3.353 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.985 3.708 -2.851 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.756 2.281 -4.312 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.168 3.147 -3.290 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.935 1.713 -4.756 1.00 0.00 C ATOM 516 CZ TYR A 37 10.138 2.149 -4.243 1.00 0.00 C ATOM 517 OH TYR A 37 11.314 1.587 -4.683 1.00 0.00 O ATOM 0 H TYR A 37 4.601 1.714 -1.961 1.00 0.00 H new ATOM 0 HA TYR A 37 6.716 3.327 -0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.712 3.801 -3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.620 4.972 -2.714 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.012 4.488 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.816 1.938 -4.717 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.112 3.487 -2.890 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.914 0.931 -5.501 1.00 0.00 H new ATOM 0 HH TYR A 37 12.048 1.863 -4.096 1.00 0.00 H new ATOM 527 N CYS A 38 4.878 4.696 0.085 1.00 0.00 N ATOM 528 CA CYS A 38 3.801 5.484 0.673 1.00 0.00 C ATOM 529 C CYS A 38 3.375 6.609 -0.265 1.00 0.00 C ATOM 530 O CYS A 38 2.192 6.938 -0.360 1.00 0.00 O ATOM 531 CB CYS A 38 4.243 6.065 2.017 1.00 0.00 C ATOM 532 SG CYS A 38 5.381 7.481 1.877 1.00 0.00 S ATOM 0 H CYS A 38 5.734 4.672 0.639 1.00 0.00 H new ATOM 0 HA CYS A 38 2.947 4.826 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.359 6.376 2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.727 5.280 2.599 1.00 0.00 H new ATOM 0 HG CYS A 38 6.436 7.263 2.604 1.00 0.00 H new ATOM 537 N CYS A 39 4.347 7.195 -0.956 1.00 0.00 N ATOM 538 CA CYS A 39 4.073 8.284 -1.887 1.00 0.00 C ATOM 539 C CYS A 39 4.881 8.119 -3.170 1.00 0.00 C ATOM 540 O CYS A 39 5.834 7.340 -3.220 1.00 0.00 O ATOM 541 CB CYS A 39 4.394 9.631 -1.238 1.00 0.00 C ATOM 542 SG CYS A 39 3.167 10.179 -0.029 1.00 0.00 S ATOM 0 H CYS A 39 5.331 6.934 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 39 3.013 8.254 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.366 9.564 -0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.482 10.387 -2.019 1.00 0.00 H new ATOM 0 HG CYS A 39 2.381 9.188 0.271 1.00 0.00 H new ATOM 548 N ARG A 40 4.493 8.855 -4.207 1.00 0.00 N ATOM 549 CA ARG A 40 5.180 8.787 -5.491 1.00 0.00 C ATOM 550 C ARG A 40 6.620 9.275 -5.364 1.00 0.00 C ATOM 551 O ARG A 40 7.548 8.632 -5.854 1.00 0.00 O ATOM 552 CB ARG A 40 4.438 9.624 -6.535 1.00 0.00 C ATOM 553 CG ARG A 40 5.154 9.703 -7.873 1.00 0.00 C ATOM 554 CD ARG A 40 4.855 8.487 -8.737 1.00 0.00 C ATOM 555 NE ARG A 40 5.122 8.741 -10.150 1.00 0.00 N ATOM 556 CZ ARG A 40 5.290 7.779 -11.050 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.219 6.506 -10.687 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.530 8.090 -12.318 1.00 0.00 N ATOM 0 H ARG A 40 3.707 9.505 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 40 5.194 7.745 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.445 9.201 -6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.298 10.633 -6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.848 10.608 -8.398 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.229 9.778 -7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.459 7.645 -8.399 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.811 8.201 -8.611 1.00 0.00 H new ATOM 0 HE ARG A 40 5.183 9.710 -10.463 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.035 6.263 -9.714 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.349 5.770 -11.381 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.585 9.068 -12.601 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.659 7.351 -13.009 1.00 0.00 H new ATOM 572 N GLU A 41 6.798 10.414 -4.702 1.00 0.00 N ATOM 573 CA GLU A 41 8.125 10.987 -4.512 1.00 0.00 C ATOM 574 C GLU A 41 9.115 9.924 -4.044 1.00 0.00 C ATOM 575 O GLU A 41 10.172 9.735 -4.647 1.00 0.00 O ATOM 576 CB GLU A 41 8.071 12.131 -3.497 1.00 0.00 C ATOM 577 CG GLU A 41 9.067 13.243 -3.779 1.00 0.00 C ATOM 578 CD GLU A 41 9.114 14.278 -2.672 1.00 0.00 C ATOM 579 OE1 GLU A 41 9.173 13.881 -1.490 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.093 15.486 -2.989 1.00 0.00 O ATOM 0 H GLU A 41 6.040 10.958 -4.289 1.00 0.00 H new ATOM 0 HA GLU A 41 8.464 11.378 -5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.065 12.550 -3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.259 11.731 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.059 12.812 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.804 13.732 -4.717 1.00 0.00 H new ATOM 587 N CYS A 42 8.765 9.233 -2.964 1.00 0.00 N ATOM 588 CA CYS A 42 9.621 8.189 -2.413 1.00 0.00 C ATOM 589 C CYS A 42 10.024 7.190 -3.493 1.00 0.00 C ATOM 590 O CYS A 42 11.206 6.892 -3.667 1.00 0.00 O ATOM 591 CB CYS A 42 8.906 7.463 -1.272 1.00 0.00 C ATOM 592 SG CYS A 42 8.964 8.344 0.322 1.00 0.00 S ATOM 0 H CYS A 42 7.894 9.377 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 42 10.523 8.661 -2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.864 7.307 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.353 6.477 -1.146 1.00 0.00 H new ATOM 0 HG CYS A 42 10.166 8.797 0.524 1.00 0.00 H new ATOM 597 N GLN A 43 9.034 6.675 -4.215 1.00 0.00 N ATOM 598 CA GLN A 43 9.286 5.709 -5.277 1.00 0.00 C ATOM 599 C GLN A 43 10.250 6.278 -6.313 1.00 0.00 C ATOM 600 O GLN A 43 10.767 5.550 -7.161 1.00 0.00 O ATOM 601 CB GLN A 43 7.973 5.307 -5.952 1.00 0.00 C ATOM 602 CG GLN A 43 8.145 4.266 -7.047 1.00 0.00 C ATOM 603 CD GLN A 43 6.839 3.924 -7.737 1.00 0.00 C ATOM 604 OE1 GLN A 43 6.933 3.283 -8.896 1.00 0.00 O flip ATOM 605 NE2 GLN A 43 5.759 4.233 -7.234 1.00 0.00 N flip ATOM 0 H GLN A 43 8.050 6.911 -4.084 1.00 0.00 H new ATOM 0 HA GLN A 43 9.742 4.826 -4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.290 4.918 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.506 6.195 -6.377 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.856 4.635 -7.786 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.573 3.360 -6.618 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.735 4.725 -6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.888 3.997 -7.710 1.00 0.00 H new ATOM 614 N VAL A 44 10.488 7.583 -6.239 1.00 0.00 N ATOM 615 CA VAL A 44 11.391 8.250 -7.169 1.00 0.00 C ATOM 616 C VAL A 44 12.757 8.489 -6.535 1.00 0.00 C ATOM 617 O VAL A 44 13.788 8.396 -7.201 1.00 0.00 O ATOM 618 CB VAL A 44 10.815 9.597 -7.643 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.709 10.217 -8.706 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.398 9.416 -8.166 1.00 0.00 C ATOM 0 H VAL A 44 10.068 8.200 -5.544 1.00 0.00 H new ATOM 0 HA VAL A 44 11.503 7.589 -8.028 1.00 0.00 H new ATOM 0 HB VAL A 44 10.780 10.276 -6.791 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.285 11.168 -9.028 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.704 10.384 -8.293 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.780 9.543 -9.560 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.007 10.378 -8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.406 8.720 -9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.765 9.020 -7.372 1.00 0.00 H new ATOM 630 N LYS A 45 12.757 8.796 -5.242 1.00 0.00 N ATOM 631 CA LYS A 45 13.995 9.046 -4.514 1.00 0.00 C ATOM 632 C LYS A 45 14.818 7.769 -4.384 1.00 0.00 C ATOM 633 O LYS A 45 16.020 7.763 -4.652 1.00 0.00 O ATOM 634 CB LYS A 45 13.689 9.612 -3.126 1.00 0.00 C ATOM 635 CG LYS A 45 12.940 10.933 -3.158 1.00 0.00 C ATOM 636 CD LYS A 45 12.702 11.474 -1.759 1.00 0.00 C ATOM 637 CE LYS A 45 11.853 12.735 -1.785 1.00 0.00 C ATOM 638 NZ LYS A 45 11.789 13.390 -0.450 1.00 0.00 N ATOM 0 H LYS A 45 11.912 8.878 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 45 14.577 9.776 -5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.100 8.884 -2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.625 9.748 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.508 11.660 -3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.984 10.798 -3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.208 10.714 -1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.659 11.688 -1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.264 13.434 -2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.845 12.487 -2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.849 13.814 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.958 12.682 0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.515 14.132 -0.392 1.00 0.00 H new ATOM 652 N HIS A 46 14.163 6.687 -3.974 1.00 0.00 N ATOM 653 CA HIS A 46 14.834 5.403 -3.811 1.00 0.00 C ATOM 654 C HIS A 46 15.081 4.743 -5.164 1.00 0.00 C ATOM 655 O HIS A 46 15.762 3.722 -5.253 1.00 0.00 O ATOM 656 CB HIS A 46 14.001 4.477 -2.924 1.00 0.00 C ATOM 657 CG HIS A 46 14.573 3.099 -2.793 1.00 0.00 C ATOM 658 ND1 HIS A 46 14.022 1.994 -3.408 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.654 2.650 -2.114 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.739 0.925 -3.111 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.735 1.296 -2.327 1.00 0.00 N ATOM 0 H HIS A 46 13.168 6.674 -3.749 1.00 0.00 H new ATOM 0 HA HIS A 46 15.797 5.583 -3.333 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.912 4.920 -1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.993 4.406 -3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.328 3.246 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.544 -0.081 -3.451 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.449 0.677 -1.942 1.00 0.00 H new ATOM 669 N TRP A 47 14.522 5.333 -6.215 1.00 0.00 N ATOM 670 CA TRP A 47 14.681 4.801 -7.564 1.00 0.00 C ATOM 671 C TRP A 47 16.104 4.302 -7.788 1.00 0.00 C ATOM 672 O TRP A 47 16.321 3.122 -8.061 1.00 0.00 O ATOM 673 CB TRP A 47 14.334 5.871 -8.600 1.00 0.00 C ATOM 674 CG TRP A 47 14.358 5.363 -10.010 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.161 5.800 -11.025 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.542 4.324 -10.560 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.893 5.095 -12.173 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.904 4.183 -11.914 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.542 3.497 -10.041 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.300 3.250 -12.753 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.943 2.572 -10.875 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.324 2.454 -12.218 1.00 0.00 C ATOM 0 H TRP A 47 13.955 6.179 -6.159 1.00 0.00 H new ATOM 0 HA TRP A 47 13.998 3.959 -7.679 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.343 6.270 -8.382 1.00 0.00 H new ATOM 0 HB3 TRP A 47 15.038 6.698 -8.507 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.898 6.584 -10.938 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.355 5.229 -13.072 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.243 3.579 -9.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.591 3.158 -13.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.168 1.929 -10.485 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.838 1.720 -12.844 1.00 0.00 H new ATOM 693 N GLU A 48 17.070 5.208 -7.671 1.00 0.00 N ATOM 694 CA GLU A 48 18.472 4.857 -7.862 1.00 0.00 C ATOM 695 C GLU A 48 18.761 3.459 -7.323 1.00 0.00 C ATOM 696 O GLU A 48 19.525 2.697 -7.918 1.00 0.00 O ATOM 697 CB GLU A 48 19.376 5.879 -7.169 1.00 0.00 C ATOM 698 CG GLU A 48 20.858 5.634 -7.396 1.00 0.00 C ATOM 699 CD GLU A 48 21.732 6.648 -6.684 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.361 7.840 -6.662 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.788 6.249 -6.150 1.00 0.00 O ATOM 0 H GLU A 48 16.907 6.189 -7.445 1.00 0.00 H new ATOM 0 HA GLU A 48 18.679 4.866 -8.932 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.122 6.877 -7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.174 5.863 -6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.114 4.633 -7.050 1.00 0.00 H new ATOM 0 HG3 GLU A 48 21.068 5.666 -8.465 1.00 0.00 H new ATOM 708 N LYS A 49 18.146 3.127 -6.193 1.00 0.00 N ATOM 709 CA LYS A 49 18.336 1.821 -5.573 1.00 0.00 C ATOM 710 C LYS A 49 17.316 0.816 -6.099 1.00 0.00 C ATOM 711 O LYS A 49 17.605 -0.376 -6.210 1.00 0.00 O ATOM 712 CB LYS A 49 18.217 1.935 -4.051 1.00 0.00 C ATOM 713 CG LYS A 49 19.254 2.853 -3.427 1.00 0.00 C ATOM 714 CD LYS A 49 18.709 4.257 -3.231 1.00 0.00 C ATOM 715 CE LYS A 49 19.808 5.231 -2.833 1.00 0.00 C ATOM 716 NZ LYS A 49 20.595 5.690 -4.010 1.00 0.00 N ATOM 0 H LYS A 49 17.511 3.745 -5.688 1.00 0.00 H new ATOM 0 HA LYS A 49 19.335 1.466 -5.828 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.222 2.301 -3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.312 0.942 -3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 49 19.570 2.447 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 49 20.138 2.890 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.236 4.597 -4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.936 4.245 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 49 19.366 6.093 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.474 4.753 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.595 5.789 -3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 20.510 4.993 -4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 20.231 6.609 -4.334 1.00 0.00 H new ATOM 730 N HIS A 50 16.123 1.305 -6.423 1.00 0.00 N ATOM 731 CA HIS A 50 15.061 0.449 -6.940 1.00 0.00 C ATOM 732 C HIS A 50 15.310 0.099 -8.404 1.00 0.00 C ATOM 733 O HIS A 50 15.483 -1.068 -8.752 1.00 0.00 O ATOM 734 CB HIS A 50 13.704 1.138 -6.792 1.00 0.00 C ATOM 735 CG HIS A 50 12.546 0.266 -7.169 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.411 -1.036 -6.735 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.464 0.518 -7.942 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.297 -1.548 -7.227 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.703 -0.626 -7.962 1.00 0.00 N ATOM 0 H HIS A 50 15.868 2.289 -6.337 1.00 0.00 H new ATOM 0 HA HIS A 50 15.057 -0.474 -6.360 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.582 1.464 -5.759 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.691 2.034 -7.413 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.240 1.445 -8.449 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.934 -2.551 -7.057 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.822 -0.744 -8.463 1.00 0.00 H new ATOM 747 N GLY A 51 15.326 1.118 -9.257 1.00 0.00 N ATOM 748 CA GLY A 51 15.553 0.897 -10.673 1.00 0.00 C ATOM 749 C GLY A 51 16.522 -0.239 -10.934 1.00 0.00 C ATOM 750 O GLY A 51 16.416 -0.936 -11.944 1.00 0.00 O ATOM 0 H GLY A 51 15.186 2.093 -8.993 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.603 0.679 -11.161 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.940 1.811 -11.123 1.00 0.00 H new ATOM 754 N LYS A 52 17.472 -0.425 -10.024 1.00 0.00 N ATOM 755 CA LYS A 52 18.465 -1.483 -10.160 1.00 0.00 C ATOM 756 C LYS A 52 17.794 -2.833 -10.391 1.00 0.00 C ATOM 757 O LYS A 52 18.165 -3.575 -11.301 1.00 0.00 O ATOM 758 CB LYS A 52 19.346 -1.548 -8.910 1.00 0.00 C ATOM 759 CG LYS A 52 20.186 -0.301 -8.693 1.00 0.00 C ATOM 760 CD LYS A 52 21.389 -0.586 -7.810 1.00 0.00 C ATOM 761 CE LYS A 52 21.929 0.687 -7.176 1.00 0.00 C ATOM 762 NZ LYS A 52 22.932 1.359 -8.048 1.00 0.00 N ATOM 0 H LYS A 52 17.575 0.144 -9.184 1.00 0.00 H new ATOM 0 HA LYS A 52 19.087 -1.253 -11.025 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.713 -1.706 -8.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.006 -2.412 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.523 0.084 -9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.574 0.476 -8.236 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.109 -1.292 -7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.172 -1.060 -8.402 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.104 1.371 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.385 0.449 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.276 2.222 -7.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.731 0.715 -8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.491 1.609 -8.956 1.00 0.00 H new ATOM 776 N THR A 53 16.802 -3.146 -9.563 1.00 0.00 N ATOM 777 CA THR A 53 16.079 -4.406 -9.677 1.00 0.00 C ATOM 778 C THR A 53 14.719 -4.202 -10.334 1.00 0.00 C ATOM 779 O THR A 53 14.057 -5.162 -10.728 1.00 0.00 O ATOM 780 CB THR A 53 15.878 -5.066 -8.300 1.00 0.00 C ATOM 781 OG1 THR A 53 14.946 -4.306 -7.524 1.00 0.00 O ATOM 782 CG2 THR A 53 17.199 -5.173 -7.553 1.00 0.00 C ATOM 0 H THR A 53 16.481 -2.543 -8.805 1.00 0.00 H new ATOM 0 HA THR A 53 16.686 -5.063 -10.300 1.00 0.00 H new ATOM 0 HB THR A 53 15.485 -6.071 -8.457 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.822 -4.733 -6.651 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.032 -5.642 -6.583 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.897 -5.777 -8.133 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.616 -4.177 -7.407 1.00 0.00 H new ATOM 790 N CYS A 54 14.306 -2.944 -10.448 1.00 0.00 N ATOM 791 CA CYS A 54 13.023 -2.612 -11.057 1.00 0.00 C ATOM 792 C CYS A 54 12.842 -3.351 -12.380 1.00 0.00 C ATOM 793 O CYS A 54 13.790 -3.921 -12.920 1.00 0.00 O ATOM 794 CB CYS A 54 12.918 -1.103 -11.285 1.00 0.00 C ATOM 795 SG CYS A 54 11.234 -0.524 -11.665 1.00 0.00 S ATOM 0 H CYS A 54 14.841 -2.137 -10.127 1.00 0.00 H new ATOM 0 HA CYS A 54 12.233 -2.925 -10.374 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.276 -0.586 -10.395 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.580 -0.823 -12.104 1.00 0.00 H new ATOM 0 HG CYS A 54 11.235 0.771 -11.776 1.00 0.00 H new