USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 177:sc= 0.331! USER MOD Set 1.2: A 34 CYS SG : rot -90:sc= 1.72 USER MOD Set 1.3: A 36 SER OG : rot 105:sc= 1.39 USER MOD Set 2.1: A 18 CYS SG : rot -20:sc= -0.0613 USER MOD Set 2.2: A 21 CYS SG : rot -41:sc= -1.86 USER MOD Set 2.3: A 23 LYS NZ :NH3+ 148:sc= 0.0409 (180deg=0) USER MOD Set 2.4: A 39 CYS SG : rot -127:sc= -1.36 USER MOD Set 2.5: A 42 HIS : no HE2:sc= -1.53 K(o=-4.8,f=-20!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.48) USER MOD Single : A 20 SER OG : rot -130:sc= -0.226 USER MOD Single : A 22 ASN : amide:sc= -0.0263 K(o=-0.026,f=-0.66) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 146:sc= -0.0117 (180deg=-1.1) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 138:sc= -1.29 (180deg=-4.13!) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.104 -1.163 0.862 1.00 0.00 N ATOM 198 CA ASN A 16 -5.750 -2.556 1.107 1.00 0.00 C ATOM 199 C ASN A 16 -5.085 -3.172 -0.120 1.00 0.00 C ATOM 200 O ASN A 16 -5.747 -3.798 -0.948 1.00 0.00 O ATOM 201 CB ASN A 16 -6.995 -3.362 1.485 1.00 0.00 C ATOM 202 CG ASN A 16 -8.256 -2.809 0.849 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.419 -2.851 -0.371 1.00 0.00 O ATOM 204 ND2 ASN A 16 -9.155 -2.287 1.675 1.00 0.00 N ATOM 0 HA ASN A 16 -5.042 -2.585 1.935 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.861 -4.399 1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.108 -3.363 2.569 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.023 -1.899 1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.978 -2.274 2.679 1.00 0.00 H new ATOM 211 N ARG A 17 -3.773 -2.990 -0.229 1.00 0.00 N ATOM 212 CA ARG A 17 -3.019 -3.527 -1.355 1.00 0.00 C ATOM 213 C ARG A 17 -1.519 -3.347 -1.140 1.00 0.00 C ATOM 214 O ARG A 17 -1.088 -2.439 -0.429 1.00 0.00 O ATOM 215 CB ARG A 17 -3.444 -2.842 -2.655 1.00 0.00 C ATOM 216 CG ARG A 17 -4.663 -3.475 -3.306 1.00 0.00 C ATOM 217 CD ARG A 17 -4.672 -3.248 -4.810 1.00 0.00 C ATOM 218 NE ARG A 17 -6.021 -3.321 -5.366 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.607 -4.458 -5.723 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.967 -5.611 -5.583 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.837 -4.444 -6.222 1.00 0.00 N ATOM 0 H ARG A 17 -3.211 -2.475 0.448 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.233 -4.593 -1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.656 -1.792 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.612 -2.868 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.673 -4.545 -3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.569 -3.056 -2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.241 -2.272 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.040 -3.993 -5.293 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.541 -2.452 -5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.022 -5.626 -5.200 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.420 -6.482 -5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.333 -3.559 -6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.286 -5.318 -6.496 1.00 0.00 H new ATOM 235 N CYS A 18 -0.729 -4.219 -1.757 1.00 0.00 N ATOM 236 CA CYS A 18 0.723 -4.158 -1.633 1.00 0.00 C ATOM 237 C CYS A 18 1.317 -3.206 -2.667 1.00 0.00 C ATOM 238 O CYS A 18 0.955 -3.245 -3.843 1.00 0.00 O ATOM 239 CB CYS A 18 1.329 -5.552 -1.800 1.00 0.00 C ATOM 240 SG CYS A 18 3.117 -5.631 -1.461 1.00 0.00 S ATOM 0 H CYS A 18 -1.070 -4.977 -2.348 1.00 0.00 H new ATOM 0 HA CYS A 18 0.962 -3.782 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.813 -6.243 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.148 -5.896 -2.818 1.00 0.00 H new ATOM 0 HG CYS A 18 3.629 -4.439 -1.551 1.00 0.00 H new ATOM 245 N PHE A 19 2.232 -2.352 -2.220 1.00 0.00 N ATOM 246 CA PHE A 19 2.877 -1.390 -3.106 1.00 0.00 C ATOM 247 C PHE A 19 4.017 -2.043 -3.882 1.00 0.00 C ATOM 248 O PHE A 19 4.922 -1.364 -4.366 1.00 0.00 O ATOM 249 CB PHE A 19 3.408 -0.201 -2.302 1.00 0.00 C ATOM 250 CG PHE A 19 3.861 0.947 -3.158 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.939 1.811 -3.726 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.209 1.162 -3.395 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.353 2.869 -4.514 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.629 2.218 -4.181 1.00 0.00 C ATOM 255 CZ PHE A 19 4.700 3.072 -4.743 1.00 0.00 C ATOM 0 H PHE A 19 2.543 -2.307 -1.250 1.00 0.00 H new ATOM 0 HA PHE A 19 2.133 -1.035 -3.819 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.628 0.147 -1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.242 -0.534 -1.684 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.885 1.656 -3.551 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.940 0.496 -2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.624 3.536 -4.950 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.683 2.376 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.026 3.896 -5.360 1.00 0.00 H new ATOM 265 N SER A 20 3.966 -3.366 -3.995 1.00 0.00 N ATOM 266 CA SER A 20 4.996 -4.113 -4.707 1.00 0.00 C ATOM 267 C SER A 20 4.371 -5.147 -5.639 1.00 0.00 C ATOM 268 O SER A 20 4.814 -5.327 -6.773 1.00 0.00 O ATOM 269 CB SER A 20 5.933 -4.805 -3.715 1.00 0.00 C ATOM 270 OG SER A 20 7.030 -3.971 -3.384 1.00 0.00 O ATOM 0 H SER A 20 3.222 -3.943 -3.602 1.00 0.00 H new ATOM 0 HA SER A 20 5.571 -3.408 -5.307 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.383 -5.064 -2.810 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.298 -5.738 -4.144 1.00 0.00 H new ATOM 0 HG SER A 20 7.865 -4.473 -3.486 1.00 0.00 H new ATOM 276 N CYS A 21 3.337 -5.826 -5.151 1.00 0.00 N ATOM 277 CA CYS A 21 2.649 -6.842 -5.937 1.00 0.00 C ATOM 278 C CYS A 21 1.182 -6.474 -6.139 1.00 0.00 C ATOM 279 O CYS A 21 0.458 -7.147 -6.872 1.00 0.00 O ATOM 280 CB CYS A 21 2.754 -8.205 -5.250 1.00 0.00 C ATOM 281 SG CYS A 21 2.334 -8.179 -3.478 1.00 0.00 S ATOM 0 H CYS A 21 2.958 -5.690 -4.214 1.00 0.00 H new ATOM 0 HA CYS A 21 3.129 -6.896 -6.914 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.094 -8.908 -5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.771 -8.581 -5.366 1.00 0.00 H new ATOM 0 HG CYS A 21 2.833 -7.111 -2.929 1.00 0.00 H new ATOM 286 N ASN A 22 0.752 -5.401 -5.484 1.00 0.00 N ATOM 287 CA ASN A 22 -0.628 -4.942 -5.591 1.00 0.00 C ATOM 288 C ASN A 22 -1.592 -5.980 -5.022 1.00 0.00 C ATOM 289 O ASN A 22 -2.762 -6.029 -5.400 1.00 0.00 O ATOM 290 CB ASN A 22 -0.979 -4.652 -7.052 1.00 0.00 C ATOM 291 CG ASN A 22 -0.709 -3.210 -7.436 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.060 -2.513 -6.773 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.342 -2.755 -8.511 1.00 0.00 N ATOM 0 H ASN A 22 1.339 -4.833 -4.873 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.725 -4.024 -5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.401 -5.312 -7.699 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.031 -4.880 -7.222 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.200 -1.793 -8.817 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.970 -3.368 -9.030 1.00 0.00 H new ATOM 300 N LYS A 23 -1.091 -6.806 -4.110 1.00 0.00 N ATOM 301 CA LYS A 23 -1.906 -7.842 -3.486 1.00 0.00 C ATOM 302 C LYS A 23 -2.705 -7.274 -2.317 1.00 0.00 C ATOM 303 O LYS A 23 -2.141 -6.906 -1.287 1.00 0.00 O ATOM 304 CB LYS A 23 -1.021 -8.993 -3.002 1.00 0.00 C ATOM 305 CG LYS A 23 -1.652 -9.820 -1.895 1.00 0.00 C ATOM 306 CD LYS A 23 -0.862 -11.091 -1.630 1.00 0.00 C ATOM 307 CE LYS A 23 0.207 -10.873 -0.571 1.00 0.00 C ATOM 308 NZ LYS A 23 1.202 -11.981 -0.550 1.00 0.00 N ATOM 0 H LYS A 23 -0.124 -6.778 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.605 -8.219 -4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.792 -9.644 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.074 -8.587 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.706 -9.227 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.675 -10.077 -2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.540 -11.881 -1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.395 -11.430 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.719 -9.929 -0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.264 -10.789 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.132 -11.607 -0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.901 -12.705 0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.268 -12.406 -1.497 1.00 0.00 H new ATOM 322 N LYS A 24 -4.021 -7.208 -2.483 1.00 0.00 N ATOM 323 CA LYS A 24 -4.899 -6.689 -1.441 1.00 0.00 C ATOM 324 C LYS A 24 -4.460 -7.178 -0.065 1.00 0.00 C ATOM 325 O LYS A 24 -4.515 -8.373 0.227 1.00 0.00 O ATOM 326 CB LYS A 24 -6.346 -7.112 -1.707 1.00 0.00 C ATOM 327 CG LYS A 24 -6.656 -8.531 -1.263 1.00 0.00 C ATOM 328 CD LYS A 24 -8.014 -8.989 -1.767 1.00 0.00 C ATOM 329 CE LYS A 24 -8.056 -9.042 -3.286 1.00 0.00 C ATOM 330 NZ LYS A 24 -9.065 -10.020 -3.779 1.00 0.00 N ATOM 0 H LYS A 24 -4.504 -7.508 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.836 -5.601 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.017 -6.424 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.552 -7.021 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.884 -9.206 -1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.633 -8.586 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.240 -9.975 -1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.786 -8.310 -1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.288 -8.052 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.071 -9.313 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.063 -10.027 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.829 -10.970 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.009 -9.748 -3.436 1.00 0.00 H new ATOM 344 N VAL A 25 -4.025 -6.247 0.778 1.00 0.00 N ATOM 345 CA VAL A 25 -3.578 -6.584 2.124 1.00 0.00 C ATOM 346 C VAL A 25 -4.657 -6.271 3.155 1.00 0.00 C ATOM 347 O VAL A 25 -4.365 -6.072 4.334 1.00 0.00 O ATOM 348 CB VAL A 25 -2.292 -5.822 2.496 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.137 -6.260 1.609 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.514 -4.320 2.394 1.00 0.00 C ATOM 0 H VAL A 25 -3.973 -5.254 0.552 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.372 -7.654 2.131 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.036 -6.059 3.529 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.237 -5.711 1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.964 -7.329 1.738 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.381 -6.055 0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.595 -3.797 2.660 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.795 -4.062 1.373 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.311 -4.023 3.076 1.00 0.00 H new ATOM 360 N GLY A 26 -5.906 -6.229 2.703 1.00 0.00 N ATOM 361 CA GLY A 26 -7.011 -5.941 3.599 1.00 0.00 C ATOM 362 C GLY A 26 -6.650 -4.911 4.650 1.00 0.00 C ATOM 363 O GLY A 26 -5.976 -3.923 4.357 1.00 0.00 O ATOM 0 H GLY A 26 -6.173 -6.389 1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.861 -5.582 3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.326 -6.862 4.090 1.00 0.00 H new ATOM 367 N VAL A 27 -7.101 -5.140 5.880 1.00 0.00 N ATOM 368 CA VAL A 27 -6.822 -4.223 6.979 1.00 0.00 C ATOM 369 C VAL A 27 -5.747 -4.785 7.903 1.00 0.00 C ATOM 370 O VAL A 27 -5.667 -4.416 9.075 1.00 0.00 O ATOM 371 CB VAL A 27 -8.091 -3.932 7.803 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.202 -3.410 6.906 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.539 -5.180 8.549 1.00 0.00 C ATOM 0 H VAL A 27 -7.661 -5.952 6.140 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.466 -3.294 6.534 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.858 -3.161 8.538 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.090 -3.210 7.506 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.876 -2.489 6.422 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.437 -4.156 6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.436 -4.957 9.126 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.756 -5.973 7.834 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.746 -5.505 9.223 1.00 0.00 H new ATOM 383 N MET A 28 -4.922 -5.678 7.367 1.00 0.00 N ATOM 384 CA MET A 28 -3.849 -6.289 8.144 1.00 0.00 C ATOM 385 C MET A 28 -2.515 -6.175 7.413 1.00 0.00 C ATOM 386 O MET A 28 -1.632 -7.015 7.579 1.00 0.00 O ATOM 387 CB MET A 28 -4.167 -7.759 8.423 1.00 0.00 C ATOM 388 CG MET A 28 -5.569 -7.986 8.966 1.00 0.00 C ATOM 389 SD MET A 28 -6.798 -8.170 7.659 1.00 0.00 S ATOM 390 CE MET A 28 -6.785 -9.947 7.431 1.00 0.00 C ATOM 0 H MET A 28 -4.975 -5.995 6.399 1.00 0.00 H new ATOM 0 HA MET A 28 -3.770 -5.755 9.091 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.046 -8.329 7.502 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.442 -8.150 9.137 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.572 -8.879 9.591 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.847 -7.148 9.606 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.497 -10.219 6.652 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.786 -10.269 7.138 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.065 -10.436 8.364 1.00 0.00 H new ATOM 400 N GLY A 29 -2.377 -5.129 6.603 1.00 0.00 N ATOM 401 CA GLY A 29 -1.148 -4.925 5.859 1.00 0.00 C ATOM 402 C GLY A 29 -0.082 -4.227 6.680 1.00 0.00 C ATOM 403 O GLY A 29 -0.309 -3.879 7.839 1.00 0.00 O ATOM 0 H GLY A 29 -3.094 -4.420 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.768 -5.889 5.520 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.360 -4.335 4.968 1.00 0.00 H new ATOM 407 N PHE A 30 1.086 -4.022 6.079 1.00 0.00 N ATOM 408 CA PHE A 30 2.192 -3.363 6.763 1.00 0.00 C ATOM 409 C PHE A 30 2.462 -1.987 6.161 1.00 0.00 C ATOM 410 O PHE A 30 3.062 -1.872 5.092 1.00 0.00 O ATOM 411 CB PHE A 30 3.455 -4.224 6.683 1.00 0.00 C ATOM 412 CG PHE A 30 3.501 -5.316 7.713 1.00 0.00 C ATOM 413 CD1 PHE A 30 2.962 -6.564 7.444 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.084 -5.095 8.951 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.004 -7.571 8.390 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.129 -6.099 9.900 1.00 0.00 C ATOM 417 CZ PHE A 30 3.587 -7.338 9.619 1.00 0.00 C ATOM 0 H PHE A 30 1.290 -4.303 5.120 1.00 0.00 H new ATOM 0 HA PHE A 30 1.914 -3.234 7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.520 -4.669 5.690 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.329 -3.585 6.803 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.504 -6.752 6.484 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.508 -4.128 9.177 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.581 -8.539 8.168 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.588 -5.915 10.860 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.619 -8.123 10.360 1.00 0.00 H new ATOM 427 N LYS A 31 2.014 -0.946 6.854 1.00 0.00 N ATOM 428 CA LYS A 31 2.207 0.423 6.390 1.00 0.00 C ATOM 429 C LYS A 31 3.591 0.937 6.771 1.00 0.00 C ATOM 430 O LYS A 31 4.006 0.837 7.927 1.00 0.00 O ATOM 431 CB LYS A 31 1.131 1.339 6.978 1.00 0.00 C ATOM 432 CG LYS A 31 1.097 2.720 6.347 1.00 0.00 C ATOM 433 CD LYS A 31 0.388 3.723 7.241 1.00 0.00 C ATOM 434 CE LYS A 31 0.446 5.127 6.659 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.062 6.147 7.617 1.00 0.00 N ATOM 0 H LYS A 31 1.514 -1.024 7.740 1.00 0.00 H new ATOM 0 HA LYS A 31 2.124 0.427 5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.156 0.867 6.853 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.300 1.442 8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.115 3.058 6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.591 2.668 5.383 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.652 3.425 7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.847 3.719 8.230 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.474 5.365 6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.143 5.165 5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.006 7.090 7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.051 5.935 7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.516 6.129 8.482 1.00 0.00 H new ATOM 449 N CYS A 32 4.303 1.489 5.794 1.00 0.00 N ATOM 450 CA CYS A 32 5.640 2.020 6.026 1.00 0.00 C ATOM 451 C CYS A 32 5.578 3.483 6.453 1.00 0.00 C ATOM 452 O CYS A 32 4.582 4.168 6.219 1.00 0.00 O ATOM 453 CB CYS A 32 6.493 1.881 4.764 1.00 0.00 C ATOM 454 SG CYS A 32 8.124 2.687 4.876 1.00 0.00 S ATOM 0 H CYS A 32 3.975 1.580 4.832 1.00 0.00 H new ATOM 0 HA CYS A 32 6.098 1.444 6.831 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.637 0.822 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.947 2.305 3.921 1.00 0.00 H new ATOM 0 HG CYS A 32 8.796 2.459 3.787 1.00 0.00 H new ATOM 459 N LYS A 33 6.649 3.957 7.081 1.00 0.00 N ATOM 460 CA LYS A 33 6.718 5.339 7.540 1.00 0.00 C ATOM 461 C LYS A 33 6.444 6.308 6.393 1.00 0.00 C ATOM 462 O LYS A 33 5.877 7.382 6.596 1.00 0.00 O ATOM 463 CB LYS A 33 8.092 5.628 8.148 1.00 0.00 C ATOM 464 CG LYS A 33 8.161 5.376 9.644 1.00 0.00 C ATOM 465 CD LYS A 33 7.889 6.644 10.436 1.00 0.00 C ATOM 466 CE LYS A 33 6.397 6.893 10.595 1.00 0.00 C ATOM 467 NZ LYS A 33 5.865 7.780 9.524 1.00 0.00 N ATOM 0 H LYS A 33 7.482 3.404 7.284 1.00 0.00 H new ATOM 0 HA LYS A 33 5.953 5.481 8.303 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.838 5.009 7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.356 6.667 7.951 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.435 4.611 9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.146 4.988 9.904 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.353 6.566 11.419 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.349 7.494 9.933 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.866 5.941 10.575 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.206 7.344 11.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.892 7.497 9.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.868 8.766 9.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.463 7.698 8.677 1.00 0.00 H new ATOM 481 N CYS A 34 6.850 5.921 5.189 1.00 0.00 N ATOM 482 CA CYS A 34 6.647 6.754 4.009 1.00 0.00 C ATOM 483 C CYS A 34 5.160 6.950 3.730 1.00 0.00 C ATOM 484 O CYS A 34 4.737 8.012 3.277 1.00 0.00 O ATOM 485 CB CYS A 34 7.327 6.124 2.792 1.00 0.00 C ATOM 486 SG CYS A 34 6.738 4.446 2.397 1.00 0.00 S ATOM 0 H CYS A 34 7.322 5.036 5.004 1.00 0.00 H new ATOM 0 HA CYS A 34 7.093 7.729 4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.167 6.767 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.402 6.088 2.968 1.00 0.00 H new ATOM 0 HG CYS A 34 7.458 3.572 3.035 1.00 0.00 H new ATOM 491 N GLY A 35 4.370 5.916 4.005 1.00 0.00 N ATOM 492 CA GLY A 35 2.939 5.994 3.778 1.00 0.00 C ATOM 493 C GLY A 35 2.470 5.039 2.699 1.00 0.00 C ATOM 494 O GLY A 35 1.531 5.337 1.962 1.00 0.00 O ATOM 0 H GLY A 35 4.696 5.026 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.414 5.773 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.674 7.013 3.497 1.00 0.00 H new ATOM 498 N SER A 36 3.127 3.887 2.604 1.00 0.00 N ATOM 499 CA SER A 36 2.775 2.887 1.603 1.00 0.00 C ATOM 500 C SER A 36 2.302 1.597 2.266 1.00 0.00 C ATOM 501 O SER A 36 2.722 1.265 3.375 1.00 0.00 O ATOM 502 CB SER A 36 3.974 2.598 0.697 1.00 0.00 C ATOM 503 OG SER A 36 4.608 3.799 0.292 1.00 0.00 O ATOM 0 H SER A 36 3.906 3.623 3.208 1.00 0.00 H new ATOM 0 HA SER A 36 1.959 3.285 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.688 1.966 1.224 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.645 2.043 -0.181 1.00 0.00 H new ATOM 0 HG SER A 36 5.441 3.915 0.796 1.00 0.00 H new ATOM 509 N THR A 37 1.424 0.873 1.579 1.00 0.00 N ATOM 510 CA THR A 37 0.892 -0.380 2.100 1.00 0.00 C ATOM 511 C THR A 37 1.563 -1.579 1.441 1.00 0.00 C ATOM 512 O THR A 37 1.755 -1.605 0.225 1.00 0.00 O ATOM 513 CB THR A 37 -0.630 -0.475 1.887 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.255 0.761 2.250 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.222 -1.609 2.710 1.00 0.00 C ATOM 0 H THR A 37 1.066 1.133 0.660 1.00 0.00 H new ATOM 0 HA THR A 37 1.103 -0.393 3.169 1.00 0.00 H new ATOM 0 HB THR A 37 -0.814 -0.678 0.832 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.222 0.692 2.110 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.298 -1.656 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.766 -2.553 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.026 -1.432 3.768 1.00 0.00 H new ATOM 523 N PHE A 38 1.918 -2.572 2.249 1.00 0.00 N ATOM 524 CA PHE A 38 2.568 -3.775 1.743 1.00 0.00 C ATOM 525 C PHE A 38 1.939 -5.028 2.347 1.00 0.00 C ATOM 526 O PHE A 38 1.216 -4.956 3.341 1.00 0.00 O ATOM 527 CB PHE A 38 4.065 -3.741 2.056 1.00 0.00 C ATOM 528 CG PHE A 38 4.739 -2.470 1.625 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.183 -2.313 0.322 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.927 -1.431 2.523 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.804 -1.144 -0.077 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.547 -0.260 2.129 1.00 0.00 C ATOM 533 CZ PHE A 38 5.985 -0.116 0.828 1.00 0.00 C ATOM 0 H PHE A 38 1.766 -2.567 3.258 1.00 0.00 H new ATOM 0 HA PHE A 38 2.430 -3.805 0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.207 -3.872 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.550 -4.585 1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.042 -3.113 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.585 -1.538 3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.147 -1.035 -1.095 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.689 0.542 2.839 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.468 0.799 0.518 1.00 0.00 H new ATOM 543 N CYS A 39 2.220 -6.175 1.738 1.00 0.00 N ATOM 544 CA CYS A 39 1.682 -7.445 2.213 1.00 0.00 C ATOM 545 C CYS A 39 2.641 -8.107 3.198 1.00 0.00 C ATOM 546 O CYS A 39 2.699 -9.332 3.296 1.00 0.00 O ATOM 547 CB CYS A 39 1.416 -8.382 1.034 1.00 0.00 C ATOM 548 SG CYS A 39 2.922 -9.090 0.292 1.00 0.00 S ATOM 0 H CYS A 39 2.817 -6.252 0.915 1.00 0.00 H new ATOM 0 HA CYS A 39 0.742 -7.244 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.772 -9.195 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.868 -7.836 0.266 1.00 0.00 H new ATOM 0 HG CYS A 39 2.921 -8.867 -0.989 1.00 0.00 H new ATOM 553 N GLY A 40 3.393 -7.287 3.926 1.00 0.00 N ATOM 554 CA GLY A 40 4.340 -7.811 4.893 1.00 0.00 C ATOM 555 C GLY A 40 5.636 -8.262 4.251 1.00 0.00 C ATOM 556 O GLY A 40 6.714 -8.082 4.818 1.00 0.00 O ATOM 0 H GLY A 40 3.363 -6.269 3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.555 -7.045 5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.888 -8.651 5.421 1.00 0.00 H new ATOM 560 N SER A 41 5.533 -8.851 3.064 1.00 0.00 N ATOM 561 CA SER A 41 6.707 -9.334 2.346 1.00 0.00 C ATOM 562 C SER A 41 7.418 -8.188 1.633 1.00 0.00 C ATOM 563 O SER A 41 8.603 -8.310 1.329 1.00 0.00 O ATOM 564 CB SER A 41 6.304 -10.408 1.333 1.00 0.00 C ATOM 565 OG SER A 41 5.657 -11.495 1.972 1.00 0.00 O ATOM 0 H SER A 41 4.649 -9.005 2.579 1.00 0.00 H new ATOM 0 HA SER A 41 7.394 -9.768 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.641 -9.975 0.584 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.189 -10.766 0.806 1.00 0.00 H new ATOM 0 HG SER A 41 5.408 -12.167 1.303 1.00 0.00 H new ATOM 571 N HIS A 42 6.686 -7.111 1.386 1.00 0.00 N ATOM 572 CA HIS A 42 7.257 -5.958 0.712 1.00 0.00 C ATOM 573 C HIS A 42 7.168 -4.734 1.626 1.00 0.00 C ATOM 574 O HIS A 42 7.209 -3.585 1.184 1.00 0.00 O ATOM 575 CB HIS A 42 6.587 -5.734 -0.645 1.00 0.00 C ATOM 576 CG HIS A 42 6.517 -6.972 -1.507 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.357 -7.377 -2.145 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.474 -7.889 -1.830 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.616 -8.489 -2.817 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.928 -8.805 -2.620 1.00 0.00 N ATOM 0 H HIS A 42 5.703 -7.013 1.641 1.00 0.00 H new ATOM 0 HA HIS A 42 8.312 -6.139 0.505 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.576 -5.359 -0.482 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.131 -4.959 -1.184 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.456 -6.900 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.502 -7.872 -1.499 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.912 -9.047 -3.416 1.00 0.00 H new ATOM 588 N ARG A 43 7.044 -5.007 2.920 1.00 0.00 N ATOM 589 CA ARG A 43 6.946 -3.950 3.919 1.00 0.00 C ATOM 590 C ARG A 43 8.298 -3.275 4.131 1.00 0.00 C ATOM 591 O ARG A 43 8.379 -2.192 4.711 1.00 0.00 O ATOM 592 CB ARG A 43 6.434 -4.516 5.244 1.00 0.00 C ATOM 593 CG ARG A 43 7.456 -5.368 5.978 1.00 0.00 C ATOM 594 CD ARG A 43 6.900 -5.898 7.291 1.00 0.00 C ATOM 595 NE ARG A 43 7.160 -4.987 8.402 1.00 0.00 N ATOM 596 CZ ARG A 43 8.307 -4.952 9.071 1.00 0.00 C ATOM 597 NH1 ARG A 43 9.295 -5.773 8.742 1.00 0.00 N ATOM 598 NH2 ARG A 43 8.467 -4.095 10.071 1.00 0.00 N ATOM 0 H ARG A 43 7.009 -5.952 3.302 1.00 0.00 H new ATOM 0 HA ARG A 43 6.240 -3.204 3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.131 -3.691 5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.544 -5.115 5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.757 -6.203 5.345 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.351 -4.777 6.173 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.826 -6.053 7.193 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.344 -6.870 7.507 1.00 0.00 H new ATOM 0 HE ARG A 43 6.420 -4.342 8.680 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.175 -6.433 7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.175 -5.744 9.257 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.709 -3.462 10.327 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.348 -4.069 10.584 1.00 0.00 H new ATOM 612 N TYR A 44 9.357 -3.922 3.657 1.00 0.00 N ATOM 613 CA TYR A 44 10.706 -3.386 3.797 1.00 0.00 C ATOM 614 C TYR A 44 10.945 -2.247 2.811 1.00 0.00 C ATOM 615 O TYR A 44 10.413 -2.230 1.700 1.00 0.00 O ATOM 616 CB TYR A 44 11.741 -4.490 3.578 1.00 0.00 C ATOM 617 CG TYR A 44 11.501 -5.722 4.422 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.651 -6.731 3.987 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.124 -5.876 5.654 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.428 -7.857 4.755 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.907 -6.999 6.428 1.00 0.00 C ATOM 622 CZ TYR A 44 11.059 -7.987 5.974 1.00 0.00 C ATOM 623 OH TYR A 44 10.840 -9.107 6.743 1.00 0.00 O ATOM 0 H TYR A 44 9.307 -4.818 3.173 1.00 0.00 H new ATOM 0 HA TYR A 44 10.810 -2.994 4.809 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.739 -4.775 2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.733 -4.096 3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.156 -6.633 3.032 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.789 -5.105 6.013 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.763 -8.632 4.403 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.399 -7.103 7.384 1.00 0.00 H new ATOM 0 HH TYR A 44 11.361 -9.042 7.571 1.00 0.00 H new ATOM 633 N PRO A 45 11.765 -1.270 3.225 1.00 0.00 N ATOM 634 CA PRO A 45 12.096 -0.108 2.394 1.00 0.00 C ATOM 635 C PRO A 45 12.976 -0.478 1.204 1.00 0.00 C ATOM 636 O PRO A 45 12.860 0.110 0.130 1.00 0.00 O ATOM 637 CB PRO A 45 12.853 0.812 3.354 1.00 0.00 C ATOM 638 CG PRO A 45 13.425 -0.103 4.382 1.00 0.00 C ATOM 639 CD PRO A 45 12.434 -1.224 4.536 1.00 0.00 C ATOM 0 HA PRO A 45 11.207 0.348 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.636 1.366 2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.187 1.548 3.805 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.398 -0.482 4.069 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.575 0.418 5.328 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.928 -2.168 4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.727 -1.027 5.342 1.00 0.00 H new ATOM 647 N GLU A 46 13.854 -1.455 1.405 1.00 0.00 N ATOM 648 CA GLU A 46 14.753 -1.902 0.348 1.00 0.00 C ATOM 649 C GLU A 46 13.980 -2.602 -0.765 1.00 0.00 C ATOM 650 O GLU A 46 14.461 -2.722 -1.892 1.00 0.00 O ATOM 651 CB GLU A 46 15.816 -2.844 0.916 1.00 0.00 C ATOM 652 CG GLU A 46 15.237 -4.045 1.647 1.00 0.00 C ATOM 653 CD GLU A 46 16.276 -4.784 2.469 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.000 -5.623 1.894 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.364 -4.522 3.687 1.00 0.00 O ATOM 0 H GLU A 46 13.962 -1.952 2.289 1.00 0.00 H new ATOM 0 HA GLU A 46 15.243 -1.023 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.450 -3.196 0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.455 -2.286 1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.430 -3.713 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.798 -4.730 0.922 1.00 0.00 H new ATOM 662 N LYS A 47 12.777 -3.065 -0.441 1.00 0.00 N ATOM 663 CA LYS A 47 11.934 -3.754 -1.411 1.00 0.00 C ATOM 664 C LYS A 47 10.898 -2.804 -2.003 1.00 0.00 C ATOM 665 O LYS A 47 9.912 -3.268 -2.573 1.00 0.00 O ATOM 666 CB LYS A 47 11.233 -4.945 -0.754 1.00 0.00 C ATOM 667 CG LYS A 47 12.189 -5.929 -0.101 1.00 0.00 C ATOM 668 CD LYS A 47 12.983 -6.706 -1.137 1.00 0.00 C ATOM 669 CE LYS A 47 14.320 -7.172 -0.580 1.00 0.00 C ATOM 670 NZ LYS A 47 15.392 -6.161 -0.795 1.00 0.00 N ATOM 0 H LYS A 47 12.364 -2.975 0.487 1.00 0.00 H new ATOM 0 HA LYS A 47 12.572 -4.116 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.535 -4.576 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.643 -5.469 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.874 -5.392 0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.627 -6.623 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.405 -7.569 -1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.151 -6.080 -2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.219 -7.373 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.605 -8.110 -1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.977 -6.088 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 15.987 -6.451 -1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.961 -5.237 -1.000 1.00 0.00 H new