USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 29:sc= 0.147 USER MOD Single : X 31 ASN : amide:sc= 0.0719 K(o=0.072,f=-13!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= -1.17! K(o=-1.2!,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 3.097 -3.196 1.474 1.00 0.00 N ATOM 188 CA CYS X 16 1.767 -3.679 1.794 1.00 0.00 C ATOM 189 C CYS X 16 1.566 -5.067 1.215 1.00 0.00 C ATOM 190 O CYS X 16 1.384 -6.031 1.957 1.00 0.00 O ATOM 191 CB CYS X 16 0.681 -2.738 1.277 1.00 0.00 C ATOM 192 SG CYS X 16 -1.009 -3.375 1.537 1.00 0.00 S ATOM 0 HA CYS X 16 1.683 -3.719 2.880 1.00 0.00 H new ATOM 0 HB2 CYS X 16 0.779 -1.773 1.775 1.00 0.00 H new ATOM 0 HB3 CYS X 16 0.837 -2.565 0.212 1.00 0.00 H new ATOM 197 N ALA X 17 1.620 -5.168 -0.112 1.00 0.00 N ATOM 198 CA ALA X 17 1.451 -6.444 -0.796 1.00 0.00 C ATOM 199 C ALA X 17 2.469 -7.460 -0.305 1.00 0.00 C ATOM 200 O ALA X 17 2.116 -8.584 0.057 1.00 0.00 O ATOM 201 CB ALA X 17 1.571 -6.256 -2.299 1.00 0.00 C ATOM 0 H ALA X 17 1.780 -4.376 -0.735 1.00 0.00 H new ATOM 0 HA ALA X 17 0.455 -6.825 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.443 -7.217 -2.797 1.00 0.00 H new ATOM 0 HB2 ALA X 17 0.802 -5.564 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA X 17 2.555 -5.852 -2.538 1.00 0.00 H new ATOM 207 N ALA X 18 3.730 -7.048 -0.277 1.00 0.00 N ATOM 208 CA ALA X 18 4.812 -7.905 0.182 1.00 0.00 C ATOM 209 C ALA X 18 4.583 -8.324 1.629 1.00 0.00 C ATOM 210 O ALA X 18 4.816 -9.473 1.999 1.00 0.00 O ATOM 211 CB ALA X 18 6.145 -7.188 0.041 1.00 0.00 C ATOM 0 H ALA X 18 4.029 -6.118 -0.570 1.00 0.00 H new ATOM 0 HA ALA X 18 4.832 -8.802 -0.436 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.947 -7.840 0.388 1.00 0.00 H new ATOM 0 HB2 ALA X 18 6.312 -6.933 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.133 -6.277 0.639 1.00 0.00 H new ATOM 217 N HIS X 19 4.109 -7.382 2.437 1.00 0.00 N ATOM 218 CA HIS X 19 3.831 -7.643 3.845 1.00 0.00 C ATOM 219 C HIS X 19 2.717 -8.673 3.984 1.00 0.00 C ATOM 220 O HIS X 19 2.793 -9.575 4.819 1.00 0.00 O ATOM 221 CB HIS X 19 3.434 -6.353 4.558 1.00 0.00 C ATOM 222 CG HIS X 19 3.432 -6.468 6.048 1.00 0.00 C ATOM 223 ND1 HIS X 19 4.577 -6.676 6.781 1.00 0.00 N ATOM 224 CD2 HIS X 19 2.419 -6.409 6.942 1.00 0.00 C ATOM 225 CE1 HIS X 19 4.272 -6.743 8.060 1.00 0.00 C ATOM 226 NE2 HIS X 19 2.971 -6.585 8.187 1.00 0.00 N ATOM 0 H HIS X 19 3.909 -6.427 2.140 1.00 0.00 H new ATOM 0 HA HIS X 19 4.737 -8.037 4.305 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.121 -5.559 4.264 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.440 -6.054 4.224 1.00 0.00 H new ATOM 0 HD2 HIS X 19 1.374 -6.253 6.719 1.00 0.00 H new ATOM 0 HE1 HIS X 19 4.971 -6.901 8.868 1.00 0.00 H new ATOM 0 HE2 HIS X 19 2.456 -6.592 9.068 1.00 0.00 H new ATOM 235 N CYS X 20 1.686 -8.532 3.157 1.00 0.00 N ATOM 236 CA CYS X 20 0.560 -9.453 3.176 1.00 0.00 C ATOM 237 C CYS X 20 1.039 -10.856 2.823 1.00 0.00 C ATOM 238 O CYS X 20 0.726 -11.822 3.522 1.00 0.00 O ATOM 239 CB CYS X 20 -0.523 -9.008 2.188 1.00 0.00 C ATOM 240 SG CYS X 20 -1.142 -7.310 2.446 1.00 0.00 S ATOM 0 H CYS X 20 1.609 -7.787 2.465 1.00 0.00 H new ATOM 0 HA CYS X 20 0.131 -9.456 4.178 1.00 0.00 H new ATOM 0 HB2 CYS X 20 -0.126 -9.085 1.176 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.363 -9.700 2.255 1.00 0.00 H new ATOM 245 N ILE X 21 1.821 -10.947 1.748 1.00 0.00 N ATOM 246 CA ILE X 21 2.375 -12.219 1.292 1.00 0.00 C ATOM 247 C ILE X 21 3.269 -12.822 2.371 1.00 0.00 C ATOM 248 O ILE X 21 3.235 -14.029 2.622 1.00 0.00 O ATOM 249 CB ILE X 21 3.184 -12.035 -0.015 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.274 -11.514 -1.130 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.845 -13.343 -0.432 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.002 -11.210 -2.422 1.00 0.00 C ATOM 0 H ILE X 21 2.086 -10.147 1.173 1.00 0.00 H new ATOM 0 HA ILE X 21 1.544 -12.896 1.092 1.00 0.00 H new ATOM 0 HB ILE X 21 3.970 -11.302 0.167 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.497 -12.253 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE X 21 1.773 -10.609 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.408 -13.189 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.521 -13.676 0.355 1.00 0.00 H new ATOM 0 HG23 ILE X 21 3.079 -14.101 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.291 -10.846 -3.163 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.760 -10.448 -2.242 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.480 -12.117 -2.793 1.00 0.00 H new ATOM 264 N ALA X 22 4.056 -11.966 3.011 1.00 0.00 N ATOM 265 CA ALA X 22 4.955 -12.387 4.075 1.00 0.00 C ATOM 266 C ALA X 22 4.172 -12.988 5.238 1.00 0.00 C ATOM 267 O ALA X 22 4.603 -13.962 5.855 1.00 0.00 O ATOM 268 CB ALA X 22 5.788 -11.208 4.555 1.00 0.00 C ATOM 0 H ALA X 22 4.088 -10.967 2.808 1.00 0.00 H new ATOM 0 HA ALA X 22 5.622 -13.153 3.679 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.457 -11.535 5.351 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.376 -10.816 3.725 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.129 -10.427 4.933 1.00 0.00 H new ATOM 274 N ARG X 23 3.019 -12.400 5.527 1.00 0.00 N ATOM 275 CA ARG X 23 2.169 -12.876 6.610 1.00 0.00 C ATOM 276 C ARG X 23 1.498 -14.193 6.238 1.00 0.00 C ATOM 277 O ARG X 23 1.640 -15.180 6.957 1.00 0.00 O ATOM 278 CB ARG X 23 1.121 -11.821 6.975 1.00 0.00 C ATOM 279 CG ARG X 23 1.378 -11.115 8.303 1.00 0.00 C ATOM 280 CD ARG X 23 2.663 -10.286 8.294 1.00 0.00 C ATOM 281 NE ARG X 23 3.873 -11.113 8.241 1.00 0.00 N ATOM 282 CZ ARG X 23 4.273 -11.938 9.215 1.00 0.00 C ATOM 283 NH1 ARG X 23 3.661 -11.943 10.393 1.00 0.00 N ATOM 284 NH2 ARG X 23 5.320 -12.726 9.023 1.00 0.00 N ATOM 0 H ARG X 23 2.650 -11.592 5.026 1.00 0.00 H new ATOM 0 HA ARG X 23 2.799 -13.053 7.482 1.00 0.00 H new ATOM 0 HB2 ARG X 23 1.082 -11.075 6.182 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.141 -12.297 7.013 1.00 0.00 H new ATOM 0 HG2 ARG X 23 0.534 -10.465 8.533 1.00 0.00 H new ATOM 0 HG3 ARG X 23 1.436 -11.857 9.099 1.00 0.00 H new ATOM 0 HD2 ARG X 23 2.650 -9.614 7.436 1.00 0.00 H new ATOM 0 HD3 ARG X 23 2.694 -9.662 9.187 1.00 0.00 H new ATOM 0 HE ARG X 23 4.450 -11.055 7.402 1.00 0.00 H new ATOM 0 HH11 ARG X 23 2.877 -11.313 10.563 1.00 0.00 H new ATOM 0 HH12 ARG X 23 3.975 -12.577 11.128 1.00 0.00 H new ATOM 0 HH21 ARG X 23 5.819 -12.703 8.134 1.00 0.00 H new ATOM 0 HH22 ARG X 23 5.627 -13.356 9.764 1.00 0.00 H new ATOM 298 N ARG X 24 0.789 -14.199 5.103 1.00 0.00 N ATOM 299 CA ARG X 24 0.100 -15.398 4.608 1.00 0.00 C ATOM 300 C ARG X 24 -0.820 -15.050 3.440 1.00 0.00 C ATOM 301 O ARG X 24 -1.101 -15.890 2.585 1.00 0.00 O ATOM 302 CB ARG X 24 -0.739 -16.073 5.705 1.00 0.00 C ATOM 303 CG ARG X 24 -1.970 -15.280 6.114 1.00 0.00 C ATOM 304 CD ARG X 24 -2.940 -16.128 6.918 1.00 0.00 C ATOM 305 NE ARG X 24 -4.273 -15.535 6.961 1.00 0.00 N ATOM 306 CZ ARG X 24 -4.618 -14.496 7.720 1.00 0.00 C ATOM 307 NH1 ARG X 24 -3.757 -13.972 8.583 1.00 0.00 N ATOM 308 NH2 ARG X 24 -5.841 -13.991 7.630 1.00 0.00 N ATOM 0 H ARG X 24 0.677 -13.380 4.505 1.00 0.00 H new ATOM 0 HA ARG X 24 0.876 -16.090 4.281 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -1.052 -17.057 5.356 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.112 -16.231 6.583 1.00 0.00 H new ATOM 0 HG2 ARG X 24 -1.667 -14.415 6.704 1.00 0.00 H new ATOM 0 HG3 ARG X 24 -2.470 -14.899 5.224 1.00 0.00 H new ATOM 0 HD2 ARG X 24 -3.000 -17.125 6.481 1.00 0.00 H new ATOM 0 HD3 ARG X 24 -2.563 -16.247 7.934 1.00 0.00 H new ATOM 0 HE ARG X 24 -4.993 -15.946 6.367 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -2.820 -14.365 8.670 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -4.032 -13.176 9.159 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -6.514 -14.398 6.981 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -6.108 -13.196 8.210 1.00 0.00 H new ATOM 322 N TYR X 25 -1.318 -13.817 3.444 1.00 0.00 N ATOM 323 CA TYR X 25 -2.248 -13.337 2.426 1.00 0.00 C ATOM 324 C TYR X 25 -1.678 -13.455 1.016 1.00 0.00 C ATOM 325 O TYR X 25 -0.464 -13.446 0.811 1.00 0.00 O ATOM 326 CB TYR X 25 -2.642 -11.882 2.689 1.00 0.00 C ATOM 327 CG TYR X 25 -3.183 -11.618 4.079 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.329 -11.493 5.170 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.547 -11.487 4.298 1.00 0.00 C ATOM 330 CE1 TYR X 25 -2.823 -11.246 6.436 1.00 0.00 C ATOM 331 CE2 TYR X 25 -5.047 -11.241 5.561 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.181 -11.119 6.627 1.00 0.00 C ATOM 333 OH TYR X 25 -4.674 -10.874 7.887 1.00 0.00 O ATOM 0 H TYR X 25 -1.088 -13.121 4.154 1.00 0.00 H new ATOM 0 HA TYR X 25 -3.130 -13.975 2.491 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.771 -11.248 2.526 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -3.394 -11.585 1.958 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.263 -11.591 5.025 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -5.229 -11.579 3.466 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -2.147 -11.153 7.273 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -6.112 -11.145 5.713 1.00 0.00 H new ATOM 0 HH TYR X 25 -5.651 -10.811 7.849 1.00 0.00 H new ATOM 343 N ARG X 26 -2.586 -13.555 0.056 1.00 0.00 N ATOM 344 CA ARG X 26 -2.238 -13.665 -1.354 1.00 0.00 C ATOM 345 C ARG X 26 -1.561 -12.389 -1.840 1.00 0.00 C ATOM 346 O ARG X 26 -0.581 -12.433 -2.582 1.00 0.00 O ATOM 347 CB ARG X 26 -3.511 -13.917 -2.160 1.00 0.00 C ATOM 348 CG ARG X 26 -3.285 -14.137 -3.643 1.00 0.00 C ATOM 349 CD ARG X 26 -4.609 -14.302 -4.370 1.00 0.00 C ATOM 350 NE ARG X 26 -5.440 -15.343 -3.762 1.00 0.00 N ATOM 351 CZ ARG X 26 -5.220 -16.651 -3.881 1.00 0.00 C ATOM 352 NH1 ARG X 26 -4.227 -17.109 -4.638 1.00 0.00 N ATOM 353 NH2 ARG X 26 -6.006 -17.502 -3.234 1.00 0.00 N ATOM 0 H ARG X 26 -3.590 -13.562 0.234 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.542 -14.493 -1.489 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -4.018 -14.790 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -4.182 -13.068 -2.030 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -2.738 -13.293 -4.062 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -2.669 -15.023 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -5.149 -13.355 -4.361 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -4.421 -14.551 -5.414 1.00 0.00 H new ATOM 0 HE ARG X 26 -6.244 -15.046 -3.209 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -3.623 -16.456 -5.136 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -4.070 -18.113 -4.720 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -6.768 -17.152 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -5.848 -18.506 -3.317 1.00 0.00 H new ATOM 367 N GLY X 27 -2.098 -11.257 -1.407 1.00 0.00 N ATOM 368 CA GLY X 27 -1.554 -9.971 -1.787 1.00 0.00 C ATOM 369 C GLY X 27 -2.235 -8.839 -1.048 1.00 0.00 C ATOM 370 O GLY X 27 -2.723 -9.031 0.068 1.00 0.00 O ATOM 0 H GLY X 27 -2.910 -11.208 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.484 -9.951 -1.578 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.672 -9.828 -2.861 1.00 0.00 H new ATOM 374 N GLY X 28 -2.282 -7.670 -1.663 1.00 0.00 N ATOM 375 CA GLY X 28 -2.914 -6.528 -1.032 1.00 0.00 C ATOM 376 C GLY X 28 -3.371 -5.495 -2.037 1.00 0.00 C ATOM 377 O GLY X 28 -2.797 -5.372 -3.119 1.00 0.00 O ATOM 0 H GLY X 28 -1.894 -7.489 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -3.770 -6.866 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.214 -6.068 -0.335 1.00 0.00 H new ATOM 381 N TYR X 29 -4.407 -4.754 -1.689 1.00 0.00 N ATOM 382 CA TYR X 29 -4.945 -3.729 -2.567 1.00 0.00 C ATOM 383 C TYR X 29 -5.089 -2.416 -1.812 1.00 0.00 C ATOM 384 O TYR X 29 -5.546 -2.396 -0.669 1.00 0.00 O ATOM 385 CB TYR X 29 -6.303 -4.172 -3.136 1.00 0.00 C ATOM 386 CG TYR X 29 -7.357 -4.446 -2.080 1.00 0.00 C ATOM 387 CD1 TYR X 29 -7.483 -5.708 -1.517 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.211 -3.442 -1.636 1.00 0.00 C ATOM 389 CE1 TYR X 29 -8.430 -5.963 -0.547 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.158 -3.691 -0.662 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.264 -4.954 -0.121 1.00 0.00 C ATOM 392 OH TYR X 29 -10.203 -5.213 0.850 1.00 0.00 O ATOM 0 H TYR X 29 -4.896 -4.843 -0.798 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.254 -3.581 -3.397 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -6.672 -3.399 -3.810 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.159 -5.073 -3.732 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -6.829 -6.503 -1.843 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -8.132 -2.452 -2.060 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -8.517 -6.952 -0.123 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.812 -2.900 -0.326 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.711 -4.397 1.040 1.00 0.00 H new ATOM 402 N CYS X 30 -4.700 -1.321 -2.437 1.00 0.00 N ATOM 403 CA CYS X 30 -4.805 -0.027 -1.794 1.00 0.00 C ATOM 404 C CYS X 30 -6.267 0.400 -1.740 1.00 0.00 C ATOM 405 O CYS X 30 -6.942 0.474 -2.765 1.00 0.00 O ATOM 406 CB CYS X 30 -3.958 1.015 -2.522 1.00 0.00 C ATOM 407 SG CYS X 30 -4.420 1.291 -4.264 1.00 0.00 S ATOM 0 H CYS X 30 -4.312 -1.302 -3.380 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.423 -0.107 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.032 1.962 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -2.913 0.706 -2.482 1.00 0.00 H new ATOM 0 HG CYS X 30 -5.687 1.048 -4.421 1.00 0.00 H new ATOM 412 N ASN X 31 -6.761 0.660 -0.540 1.00 0.00 N ATOM 413 CA ASN X 31 -8.152 1.058 -0.357 1.00 0.00 C ATOM 414 C ASN X 31 -8.328 2.566 -0.498 1.00 0.00 C ATOM 415 O ASN X 31 -9.175 3.168 0.167 1.00 0.00 O ATOM 416 CB ASN X 31 -8.674 0.570 0.997 1.00 0.00 C ATOM 417 CG ASN X 31 -7.913 1.136 2.186 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.775 1.592 2.061 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.533 1.078 3.351 1.00 0.00 N ATOM 0 H ASN X 31 -6.221 0.603 0.323 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.740 0.588 -1.145 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.726 0.839 1.089 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.619 -0.518 1.027 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -8.069 1.419 4.193 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.476 0.692 3.408 1.00 0.00 H new ATOM 426 N SER X 32 -7.535 3.151 -1.395 1.00 0.00 N ATOM 427 CA SER X 32 -7.569 4.581 -1.711 1.00 0.00 C ATOM 428 C SER X 32 -7.141 5.491 -0.547 1.00 0.00 C ATOM 429 O SER X 32 -6.483 6.505 -0.772 1.00 0.00 O ATOM 430 CB SER X 32 -8.957 4.977 -2.218 1.00 0.00 C ATOM 431 OG SER X 32 -9.316 4.213 -3.362 1.00 0.00 O ATOM 0 H SER X 32 -6.838 2.636 -1.933 1.00 0.00 H new ATOM 0 HA SER X 32 -6.828 4.735 -2.495 1.00 0.00 H new ATOM 0 HB2 SER X 32 -9.694 4.826 -1.429 1.00 0.00 H new ATOM 0 HB3 SER X 32 -8.969 6.038 -2.466 1.00 0.00 H new ATOM 0 HG SER X 32 -10.207 4.481 -3.668 1.00 0.00 H new ATOM 437 N LYS X 33 -7.519 5.150 0.679 1.00 0.00 N ATOM 438 CA LYS X 33 -7.178 5.966 1.848 1.00 0.00 C ATOM 439 C LYS X 33 -5.733 5.757 2.305 1.00 0.00 C ATOM 440 O LYS X 33 -5.418 5.946 3.480 1.00 0.00 O ATOM 441 CB LYS X 33 -8.146 5.673 2.999 1.00 0.00 C ATOM 442 CG LYS X 33 -9.395 6.546 2.983 1.00 0.00 C ATOM 443 CD LYS X 33 -10.136 6.453 1.660 1.00 0.00 C ATOM 444 CE LYS X 33 -11.289 7.440 1.593 1.00 0.00 C ATOM 445 NZ LYS X 33 -11.892 7.482 0.237 1.00 0.00 N ATOM 0 H LYS X 33 -8.062 4.314 0.894 1.00 0.00 H new ATOM 0 HA LYS X 33 -7.273 7.010 1.550 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.444 4.626 2.954 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -7.625 5.816 3.946 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -10.059 6.244 3.793 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -9.115 7.583 3.170 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -9.444 6.646 0.840 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -10.515 5.440 1.525 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -12.050 7.162 2.322 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -10.935 8.434 1.866 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -12.676 8.166 0.227 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -11.171 7.771 -0.455 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -12.252 6.539 -0.012 1.00 0.00 H new ATOM 459 N ALA X 34 -4.863 5.409 1.359 1.00 0.00 N ATOM 460 CA ALA X 34 -3.436 5.206 1.618 1.00 0.00 C ATOM 461 C ALA X 34 -3.169 4.181 2.720 1.00 0.00 C ATOM 462 O ALA X 34 -2.086 4.165 3.304 1.00 0.00 O ATOM 463 CB ALA X 34 -2.781 6.531 1.975 1.00 0.00 C ATOM 0 H ALA X 34 -5.128 5.259 0.386 1.00 0.00 H new ATOM 0 HA ALA X 34 -3.002 4.807 0.701 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -1.720 6.372 2.166 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -2.900 7.230 1.147 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -3.253 6.941 2.868 1.00 0.00 H new ATOM 469 N VAL X 35 -4.146 3.334 3.007 1.00 0.00 N ATOM 470 CA VAL X 35 -3.983 2.328 4.044 1.00 0.00 C ATOM 471 C VAL X 35 -3.570 0.996 3.439 1.00 0.00 C ATOM 472 O VAL X 35 -2.658 0.336 3.940 1.00 0.00 O ATOM 473 CB VAL X 35 -5.278 2.134 4.866 1.00 0.00 C ATOM 474 CG1 VAL X 35 -5.076 1.095 5.959 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.736 3.452 5.465 1.00 0.00 C ATOM 0 H VAL X 35 -5.053 3.323 2.540 1.00 0.00 H new ATOM 0 HA VAL X 35 -3.200 2.686 4.713 1.00 0.00 H new ATOM 0 HB VAL X 35 -6.054 1.773 4.191 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -6.001 0.976 6.524 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.801 0.141 5.508 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -4.281 1.422 6.629 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -6.649 3.293 6.039 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -4.958 3.843 6.121 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -5.930 4.167 4.666 1.00 0.00 H new ATOM 485 N CYS X 36 -4.267 0.609 2.367 1.00 0.00 N ATOM 486 CA CYS X 36 -4.019 -0.655 1.674 1.00 0.00 C ATOM 487 C CYS X 36 -4.484 -1.823 2.548 1.00 0.00 C ATOM 488 O CYS X 36 -4.181 -1.886 3.739 1.00 0.00 O ATOM 489 CB CYS X 36 -2.539 -0.791 1.299 1.00 0.00 C ATOM 490 SG CYS X 36 -2.152 -2.257 0.295 1.00 0.00 S ATOM 0 H CYS X 36 -5.018 1.164 1.957 1.00 0.00 H new ATOM 0 HA CYS X 36 -4.590 -0.670 0.746 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -2.232 0.101 0.752 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.946 -0.825 2.213 1.00 0.00 H new ATOM 495 N VAL X 37 -5.258 -2.729 1.969 1.00 0.00 N ATOM 496 CA VAL X 37 -5.786 -3.859 2.720 1.00 0.00 C ATOM 497 C VAL X 37 -5.322 -5.183 2.123 1.00 0.00 C ATOM 498 O VAL X 37 -5.328 -5.363 0.904 1.00 0.00 O ATOM 499 CB VAL X 37 -7.332 -3.836 2.755 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.858 -4.637 3.932 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.858 -2.412 2.810 1.00 0.00 C ATOM 0 H VAL X 37 -5.533 -2.705 0.987 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.404 -3.770 3.737 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.690 -4.297 1.834 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -8.948 -4.606 3.935 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.525 -5.671 3.846 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.480 -4.210 4.861 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.948 -2.427 2.834 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.482 -1.920 3.707 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.522 -1.866 1.929 1.00 0.00 H new ATOM 511 N CYS X 38 -4.927 -6.101 2.993 1.00 0.00 N ATOM 512 CA CYS X 38 -4.465 -7.421 2.580 1.00 0.00 C ATOM 513 C CYS X 38 -5.627 -8.289 2.106 1.00 0.00 C ATOM 514 O CYS X 38 -6.758 -8.139 2.572 1.00 0.00 O ATOM 515 CB CYS X 38 -3.756 -8.122 3.742 1.00 0.00 C ATOM 516 SG CYS X 38 -2.151 -7.396 4.203 1.00 0.00 S ATOM 0 H CYS X 38 -4.917 -5.954 4.002 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.769 -7.284 1.752 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -4.411 -8.104 4.613 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.604 -9.169 3.479 1.00 0.00 H new ATOM 521 N ARG X 39 -5.343 -9.208 1.193 1.00 0.00 N ATOM 522 CA ARG X 39 -6.357 -10.114 0.676 1.00 0.00 C ATOM 523 C ARG X 39 -5.746 -11.471 0.364 1.00 0.00 C ATOM 524 O ARG X 39 -4.579 -11.562 -0.013 1.00 0.00 O ATOM 525 CB ARG X 39 -7.031 -9.547 -0.578 1.00 0.00 C ATOM 526 CG ARG X 39 -6.095 -9.326 -1.755 1.00 0.00 C ATOM 527 CD ARG X 39 -6.876 -8.944 -3.001 1.00 0.00 C ATOM 528 NE ARG X 39 -6.018 -8.732 -4.168 1.00 0.00 N ATOM 529 CZ ARG X 39 -6.486 -8.434 -5.380 1.00 0.00 C ATOM 530 NH1 ARG X 39 -7.796 -8.338 -5.583 1.00 0.00 N ATOM 531 NH2 ARG X 39 -5.647 -8.235 -6.391 1.00 0.00 N ATOM 0 H ARG X 39 -4.414 -9.345 0.794 1.00 0.00 H new ATOM 0 HA ARG X 39 -7.118 -10.230 1.448 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -7.826 -10.226 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -7.503 -8.598 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -5.379 -8.540 -1.514 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -5.521 -10.233 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -7.599 -9.728 -3.225 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -7.444 -8.035 -2.803 1.00 0.00 H new ATOM 0 HE ARG X 39 -5.009 -8.817 -4.047 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -8.444 -8.492 -4.811 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -8.153 -8.110 -6.511 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -4.641 -8.310 -6.241 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -6.009 -8.007 -7.317 1.00 0.00 H new ATOM 545 N ASN X 40 -6.535 -12.516 0.532 1.00 0.00 N ATOM 546 CA ASN X 40 -6.080 -13.874 0.275 1.00 0.00 C ATOM 547 C ASN X 40 -7.174 -14.647 -0.442 1.00 0.00 C ATOM 548 O ASN X 40 -8.352 -14.493 -0.065 1.00 0.00 O ATOM 549 CB ASN X 40 -5.709 -14.565 1.593 1.00 0.00 C ATOM 550 CG ASN X 40 -4.942 -15.871 1.408 1.00 0.00 C ATOM 551 OD1 ASN X 40 -4.449 -16.444 2.378 1.00 0.00 O ATOM 552 ND2 ASN X 40 -4.841 -16.357 0.181 1.00 0.00 N ATOM 553 OXT ASN X 40 -6.860 -15.384 -1.395 1.00 0.00 O ATOM 0 H ASN X 40 -7.503 -12.451 0.848 1.00 0.00 H new ATOM 0 HA ASN X 40 -5.193 -13.845 -0.358 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -5.107 -13.883 2.193 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -6.620 -14.766 2.156 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -4.343 -17.232 0.018 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -5.262 -15.857 -0.602 1.00 0.00 H new