USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 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= -0.149 X(o=-0.15,f=-0.021) 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 180:sc= 0.492 USER MOD Single : X 31 ASN : amide:sc= -1.11! C(o=-1.1!,f=-11!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ -124:sc= -0.622 (180deg=-2.57!) USER MOD Single : X 40 ASN : amide:sc= -0.248 K(o=-0.25,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 4.307 -2.739 1.021 1.00 0.00 N ATOM 188 CA CYS X 16 2.931 -2.413 1.415 1.00 0.00 C ATOM 189 C CYS X 16 2.028 -3.636 1.233 1.00 0.00 C ATOM 190 O CYS X 16 1.442 -4.141 2.191 1.00 0.00 O ATOM 191 CB CYS X 16 2.396 -1.237 0.589 1.00 0.00 C ATOM 192 SG CYS X 16 0.998 -0.346 1.353 1.00 0.00 S ATOM 0 HA CYS X 16 2.932 -2.125 2.466 1.00 0.00 H new ATOM 0 HB2 CYS X 16 3.209 -0.532 0.417 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.084 -1.608 -0.387 1.00 0.00 H new ATOM 197 N ALA X 17 1.949 -4.126 0.001 1.00 0.00 N ATOM 198 CA ALA X 17 1.152 -5.306 -0.307 1.00 0.00 C ATOM 199 C ALA X 17 1.965 -6.561 -0.042 1.00 0.00 C ATOM 200 O ALA X 17 1.423 -7.603 0.320 1.00 0.00 O ATOM 201 CB ALA X 17 0.674 -5.266 -1.749 1.00 0.00 C ATOM 0 H ALA X 17 2.429 -3.722 -0.803 1.00 0.00 H new ATOM 0 HA ALA X 17 0.273 -5.317 0.337 1.00 0.00 H new ATOM 0 HB1 ALA X 17 0.080 -6.155 -1.960 1.00 0.00 H new ATOM 0 HB2 ALA X 17 0.063 -4.377 -1.905 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.535 -5.237 -2.417 1.00 0.00 H new ATOM 207 N ALA X 18 3.275 -6.445 -0.221 1.00 0.00 N ATOM 208 CA ALA X 18 4.185 -7.560 -0.001 1.00 0.00 C ATOM 209 C ALA X 18 4.114 -8.044 1.443 1.00 0.00 C ATOM 210 O ALA X 18 4.253 -9.235 1.710 1.00 0.00 O ATOM 211 CB ALA X 18 5.605 -7.171 -0.370 1.00 0.00 C ATOM 0 H ALA X 18 3.732 -5.584 -0.520 1.00 0.00 H new ATOM 0 HA ALA X 18 3.877 -8.383 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.270 -8.017 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA X 18 5.643 -6.887 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA X 18 5.923 -6.329 0.245 1.00 0.00 H new ATOM 217 N HIS X 19 3.874 -7.121 2.377 1.00 0.00 N ATOM 218 CA HIS X 19 3.761 -7.481 3.788 1.00 0.00 C ATOM 219 C HIS X 19 2.580 -8.423 3.963 1.00 0.00 C ATOM 220 O HIS X 19 2.640 -9.377 4.737 1.00 0.00 O ATOM 221 CB HIS X 19 3.576 -6.239 4.664 1.00 0.00 C ATOM 222 CG HIS X 19 3.983 -6.440 6.094 1.00 0.00 C ATOM 223 ND1 HIS X 19 3.827 -5.474 7.062 1.00 0.00 N ATOM 224 CD2 HIS X 19 4.569 -7.493 6.713 1.00 0.00 C ATOM 225 CE1 HIS X 19 4.301 -5.920 8.208 1.00 0.00 C ATOM 226 NE2 HIS X 19 4.757 -7.143 8.024 1.00 0.00 N ATOM 0 H HIS X 19 3.755 -6.127 2.182 1.00 0.00 H new ATOM 0 HA HIS X 19 4.682 -7.973 4.101 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.157 -5.419 4.243 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.529 -5.937 4.633 1.00 0.00 H new ATOM 0 HD2 HIS X 19 4.838 -8.434 6.257 1.00 0.00 H new ATOM 0 HE1 HIS X 19 4.314 -5.375 9.141 1.00 0.00 H new ATOM 0 HE2 HIS X 19 5.181 -7.732 8.741 1.00 0.00 H new ATOM 235 N CYS X 20 1.520 -8.163 3.205 1.00 0.00 N ATOM 236 CA CYS X 20 0.327 -8.997 3.227 1.00 0.00 C ATOM 237 C CYS X 20 0.685 -10.399 2.751 1.00 0.00 C ATOM 238 O CYS X 20 0.245 -11.400 3.327 1.00 0.00 O ATOM 239 CB CYS X 20 -0.753 -8.394 2.325 1.00 0.00 C ATOM 240 SG CYS X 20 -1.362 -6.765 2.867 1.00 0.00 S ATOM 0 H CYS X 20 1.465 -7.373 2.562 1.00 0.00 H new ATOM 0 HA CYS X 20 -0.060 -9.048 4.245 1.00 0.00 H new ATOM 0 HB2 CYS X 20 -0.355 -8.302 1.314 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -1.595 -9.085 2.275 1.00 0.00 H new ATOM 245 N ILE X 21 1.513 -10.450 1.710 1.00 0.00 N ATOM 246 CA ILE X 21 1.981 -11.705 1.139 1.00 0.00 C ATOM 247 C ILE X 21 2.854 -12.445 2.145 1.00 0.00 C ATOM 248 O ILE X 21 2.716 -13.653 2.340 1.00 0.00 O ATOM 249 CB ILE X 21 2.796 -11.463 -0.152 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.010 -10.576 -1.120 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.154 -12.786 -0.812 1.00 0.00 C ATOM 252 CD1 ILE X 21 2.763 -10.238 -2.388 1.00 0.00 C ATOM 0 H ILE X 21 1.877 -9.621 1.240 1.00 0.00 H new ATOM 0 HA ILE X 21 1.104 -12.305 0.894 1.00 0.00 H new ATOM 0 HB ILE X 21 3.721 -10.950 0.113 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.079 -11.078 -1.384 1.00 0.00 H new ATOM 0 HG13 ILE X 21 1.739 -9.651 -0.612 1.00 0.00 H new ATOM 0 HG21 ILE X 21 3.728 -12.597 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE X 21 3.750 -13.386 -0.124 1.00 0.00 H new ATOM 0 HG23 ILE X 21 2.241 -13.325 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.141 -9.607 -3.023 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.681 -9.707 -2.136 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.010 -11.157 -2.920 1.00 0.00 H new ATOM 264 N ALA X 22 3.748 -11.694 2.782 1.00 0.00 N ATOM 265 CA ALA X 22 4.657 -12.241 3.779 1.00 0.00 C ATOM 266 C ALA X 22 3.885 -12.869 4.929 1.00 0.00 C ATOM 267 O ALA X 22 4.275 -13.919 5.442 1.00 0.00 O ATOM 268 CB ALA X 22 5.594 -11.157 4.290 1.00 0.00 C ATOM 0 H ALA X 22 3.861 -10.693 2.621 1.00 0.00 H new ATOM 0 HA ALA X 22 5.254 -13.022 3.308 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.268 -11.580 5.035 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.176 -10.758 3.459 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.010 -10.355 4.743 1.00 0.00 H new ATOM 274 N ARG X 23 2.784 -12.228 5.322 1.00 0.00 N ATOM 275 CA ARG X 23 1.950 -12.738 6.402 1.00 0.00 C ATOM 276 C ARG X 23 1.477 -14.149 6.067 1.00 0.00 C ATOM 277 O ARG X 23 1.886 -15.107 6.717 1.00 0.00 O ATOM 278 CB ARG X 23 0.734 -11.834 6.641 1.00 0.00 C ATOM 279 CG ARG X 23 1.060 -10.473 7.240 1.00 0.00 C ATOM 280 CD ARG X 23 -0.206 -9.648 7.438 1.00 0.00 C ATOM 281 NE ARG X 23 0.062 -8.317 7.987 1.00 0.00 N ATOM 282 CZ ARG X 23 -0.883 -7.395 8.197 1.00 0.00 C ATOM 283 NH1 ARG X 23 -2.162 -7.688 7.989 1.00 0.00 N ATOM 284 NH2 ARG X 23 -0.554 -6.188 8.644 1.00 0.00 N ATOM 0 H ARG X 23 2.452 -11.357 4.908 1.00 0.00 H new ATOM 0 HA ARG X 23 2.549 -12.754 7.312 1.00 0.00 H new ATOM 0 HB2 ARG X 23 0.218 -11.684 5.693 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.039 -12.350 7.304 1.00 0.00 H new ATOM 0 HG2 ARG X 23 1.567 -10.604 8.196 1.00 0.00 H new ATOM 0 HG3 ARG X 23 1.748 -9.939 6.585 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.720 -9.545 6.482 1.00 0.00 H new ATOM 0 HD3 ARG X 23 -0.881 -10.182 8.107 1.00 0.00 H new ATOM 0 HE ARG X 23 1.026 -8.080 8.223 1.00 0.00 H new ATOM 0 HH11 ARG X 23 -2.426 -8.619 7.668 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -2.880 -6.982 8.150 1.00 0.00 H new ATOM 0 HH21 ARG X 23 0.423 -5.961 8.828 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -1.279 -5.488 8.803 1.00 0.00 H new ATOM 298 N ARG X 24 0.643 -14.246 5.026 1.00 0.00 N ATOM 299 CA ARG X 24 0.093 -15.519 4.531 1.00 0.00 C ATOM 300 C ARG X 24 -0.767 -15.267 3.299 1.00 0.00 C ATOM 301 O ARG X 24 -0.873 -16.115 2.412 1.00 0.00 O ATOM 302 CB ARG X 24 -0.769 -16.238 5.584 1.00 0.00 C ATOM 303 CG ARG X 24 0.010 -17.124 6.539 1.00 0.00 C ATOM 304 CD ARG X 24 0.657 -18.303 5.828 1.00 0.00 C ATOM 305 NE ARG X 24 1.690 -18.934 6.647 1.00 0.00 N ATOM 306 CZ ARG X 24 2.410 -19.984 6.257 1.00 0.00 C ATOM 307 NH1 ARG X 24 2.114 -20.613 5.125 1.00 0.00 N ATOM 308 NH2 ARG X 24 3.404 -20.427 7.017 1.00 0.00 N ATOM 0 H ARG X 24 0.325 -13.435 4.495 1.00 0.00 H new ATOM 0 HA ARG X 24 0.944 -16.157 4.291 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -1.311 -15.490 6.163 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -1.514 -16.846 5.071 1.00 0.00 H new ATOM 0 HG2 ARG X 24 0.780 -16.533 7.034 1.00 0.00 H new ATOM 0 HG3 ARG X 24 -0.658 -17.493 7.317 1.00 0.00 H new ATOM 0 HD2 ARG X 24 -0.107 -19.039 5.577 1.00 0.00 H new ATOM 0 HD3 ARG X 24 1.095 -17.965 4.889 1.00 0.00 H new ATOM 0 HE ARG X 24 1.870 -18.547 7.573 1.00 0.00 H new ATOM 0 HH11 ARG X 24 1.334 -20.292 4.552 1.00 0.00 H new ATOM 0 HH12 ARG X 24 2.667 -21.417 4.829 1.00 0.00 H new ATOM 0 HH21 ARG X 24 3.617 -19.963 7.900 1.00 0.00 H new ATOM 0 HH22 ARG X 24 3.955 -21.231 6.718 1.00 0.00 H new ATOM 322 N TYR X 25 -1.395 -14.098 3.272 1.00 0.00 N ATOM 323 CA TYR X 25 -2.275 -13.704 2.176 1.00 0.00 C ATOM 324 C TYR X 25 -1.544 -13.703 0.839 1.00 0.00 C ATOM 325 O TYR X 25 -0.343 -13.456 0.781 1.00 0.00 O ATOM 326 CB TYR X 25 -2.859 -12.313 2.444 1.00 0.00 C ATOM 327 CG TYR X 25 -3.587 -12.206 3.766 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.897 -11.932 4.941 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.961 -12.388 3.840 1.00 0.00 C ATOM 330 CE1 TYR X 25 -3.558 -11.843 6.149 1.00 0.00 C ATOM 331 CE2 TYR X 25 -5.627 -12.298 5.045 1.00 0.00 C ATOM 332 CZ TYR X 25 -4.923 -12.026 6.196 1.00 0.00 C ATOM 333 OH TYR X 25 -5.584 -11.939 7.402 1.00 0.00 O ATOM 0 H TYR X 25 -1.310 -13.396 4.008 1.00 0.00 H new ATOM 0 HA TYR X 25 -3.080 -14.437 2.121 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -2.053 -11.579 2.422 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -3.546 -12.055 1.638 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.827 -11.787 4.908 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -5.518 -12.604 2.940 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -3.008 -11.631 7.054 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -6.697 -12.440 5.085 1.00 0.00 H new ATOM 0 HH TYR X 25 -6.542 -12.092 7.262 1.00 0.00 H new ATOM 343 N ARG X 26 -2.284 -13.979 -0.229 1.00 0.00 N ATOM 344 CA ARG X 26 -1.725 -14.006 -1.578 1.00 0.00 C ATOM 345 C ARG X 26 -1.134 -12.643 -1.931 1.00 0.00 C ATOM 346 O ARG X 26 -0.102 -12.550 -2.592 1.00 0.00 O ATOM 347 CB ARG X 26 -2.812 -14.384 -2.589 1.00 0.00 C ATOM 348 CG ARG X 26 -2.317 -14.527 -4.022 1.00 0.00 C ATOM 349 CD ARG X 26 -1.653 -15.877 -4.270 1.00 0.00 C ATOM 350 NE ARG X 26 -0.387 -16.031 -3.551 1.00 0.00 N ATOM 351 CZ ARG X 26 0.753 -15.417 -3.884 1.00 0.00 C ATOM 352 NH1 ARG X 26 0.801 -14.612 -4.942 1.00 0.00 N ATOM 353 NH2 ARG X 26 1.847 -15.616 -3.155 1.00 0.00 N ATOM 0 H ARG X 26 -3.281 -14.189 -0.187 1.00 0.00 H new ATOM 0 HA ARG X 26 -0.932 -14.753 -1.615 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -3.268 -15.325 -2.279 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.595 -13.626 -2.562 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -3.155 -14.405 -4.708 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -1.607 -13.729 -4.241 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -2.335 -16.672 -3.969 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -1.475 -15.998 -5.339 1.00 0.00 H new ATOM 0 HE ARG X 26 -0.374 -16.649 -2.740 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -0.036 -14.460 -5.505 1.00 0.00 H new ATOM 0 HH12 ARG X 26 1.674 -14.147 -5.190 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.815 -16.235 -2.345 1.00 0.00 H new ATOM 0 HH22 ARG X 26 2.719 -15.149 -3.406 1.00 0.00 H new ATOM 367 N GLY X 27 -1.799 -11.590 -1.472 1.00 0.00 N ATOM 368 CA GLY X 27 -1.337 -10.245 -1.731 1.00 0.00 C ATOM 369 C GLY X 27 -2.243 -9.212 -1.106 1.00 0.00 C ATOM 370 O GLY X 27 -2.747 -9.405 0.003 1.00 0.00 O ATOM 0 H GLY X 27 -2.656 -11.648 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.326 -10.126 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.285 -10.079 -2.807 1.00 0.00 H new ATOM 374 N GLY X 28 -2.463 -8.122 -1.818 1.00 0.00 N ATOM 375 CA GLY X 28 -3.320 -7.075 -1.317 1.00 0.00 C ATOM 376 C GLY X 28 -3.511 -5.971 -2.329 1.00 0.00 C ATOM 377 O GLY X 28 -3.221 -6.149 -3.512 1.00 0.00 O ATOM 0 H GLY X 28 -2.061 -7.943 -2.738 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.290 -7.496 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.892 -6.661 -0.404 1.00 0.00 H new ATOM 381 N TYR X 29 -3.998 -4.834 -1.863 1.00 0.00 N ATOM 382 CA TYR X 29 -4.246 -3.684 -2.719 1.00 0.00 C ATOM 383 C TYR X 29 -4.467 -2.456 -1.852 1.00 0.00 C ATOM 384 O TYR X 29 -5.072 -2.551 -0.784 1.00 0.00 O ATOM 385 CB TYR X 29 -5.488 -3.931 -3.592 1.00 0.00 C ATOM 386 CG TYR X 29 -6.774 -3.997 -2.792 1.00 0.00 C ATOM 387 CD1 TYR X 29 -7.176 -5.179 -2.187 1.00 0.00 C ATOM 388 CD2 TYR X 29 -7.562 -2.867 -2.608 1.00 0.00 C ATOM 389 CE1 TYR X 29 -8.326 -5.236 -1.429 1.00 0.00 C ATOM 390 CE2 TYR X 29 -8.710 -2.916 -1.843 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.089 -4.103 -1.258 1.00 0.00 C ATOM 392 OH TYR X 29 -10.228 -4.154 -0.486 1.00 0.00 O ATOM 0 H TYR X 29 -4.233 -4.681 -0.882 1.00 0.00 H new ATOM 0 HA TYR X 29 -3.385 -3.527 -3.369 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -5.568 -3.135 -4.332 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -5.360 -4.864 -4.140 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -6.578 -6.070 -2.312 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.271 -1.936 -3.071 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -8.627 -6.166 -0.971 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.308 -2.027 -1.704 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.650 -3.270 -0.466 1.00 0.00 H new ATOM 402 N CYS X 30 -3.994 -1.305 -2.287 1.00 0.00 N ATOM 403 CA CYS X 30 -4.190 -0.100 -1.506 1.00 0.00 C ATOM 404 C CYS X 30 -5.616 0.397 -1.666 1.00 0.00 C ATOM 405 O CYS X 30 -6.108 0.552 -2.780 1.00 0.00 O ATOM 406 CB CYS X 30 -3.218 1.009 -1.897 1.00 0.00 C ATOM 407 SG CYS X 30 -3.477 2.540 -0.940 1.00 0.00 S ATOM 0 H CYS X 30 -3.481 -1.179 -3.160 1.00 0.00 H new ATOM 0 HA CYS X 30 -3.997 -0.358 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -2.196 0.660 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.329 1.226 -2.959 1.00 0.00 H new ATOM 0 HG CYS X 30 -2.618 3.439 -1.319 1.00 0.00 H new ATOM 412 N ASN X 31 -6.271 0.652 -0.548 1.00 0.00 N ATOM 413 CA ASN X 31 -7.639 1.143 -0.551 1.00 0.00 C ATOM 414 C ASN X 31 -7.650 2.669 -0.538 1.00 0.00 C ATOM 415 O ASN X 31 -8.512 3.300 0.073 1.00 0.00 O ATOM 416 CB ASN X 31 -8.400 0.576 0.651 1.00 0.00 C ATOM 417 CG ASN X 31 -7.741 0.887 1.985 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.512 0.856 2.119 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.557 1.151 2.991 1.00 0.00 N ATOM 0 H ASN X 31 -5.874 0.526 0.383 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.139 0.809 -1.460 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.413 0.978 0.652 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.486 -0.505 0.540 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -8.178 1.339 3.919 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.565 1.167 2.839 1.00 0.00 H new ATOM 426 N SER X 32 -6.675 3.238 -1.240 1.00 0.00 N ATOM 427 CA SER X 32 -6.513 4.681 -1.363 1.00 0.00 C ATOM 428 C SER X 32 -6.361 5.367 -0.008 1.00 0.00 C ATOM 429 O SER X 32 -6.985 6.394 0.259 1.00 0.00 O ATOM 430 CB SER X 32 -7.680 5.293 -2.143 1.00 0.00 C ATOM 431 OG SER X 32 -7.690 4.842 -3.490 1.00 0.00 O ATOM 0 H SER X 32 -5.968 2.703 -1.745 1.00 0.00 H new ATOM 0 HA SER X 32 -5.589 4.850 -1.916 1.00 0.00 H new ATOM 0 HB2 SER X 32 -8.621 5.029 -1.661 1.00 0.00 H new ATOM 0 HB3 SER X 32 -7.605 6.380 -2.121 1.00 0.00 H new ATOM 0 HG SER X 32 -8.446 5.246 -3.965 1.00 0.00 H new ATOM 437 N LYS X 33 -5.518 4.796 0.839 1.00 0.00 N ATOM 438 CA LYS X 33 -5.268 5.342 2.156 1.00 0.00 C ATOM 439 C LYS X 33 -3.897 4.860 2.639 1.00 0.00 C ATOM 440 O LYS X 33 -3.588 4.869 3.829 1.00 0.00 O ATOM 441 CB LYS X 33 -6.395 4.905 3.103 1.00 0.00 C ATOM 442 CG LYS X 33 -6.268 5.438 4.515 1.00 0.00 C ATOM 443 CD LYS X 33 -6.350 6.960 4.585 1.00 0.00 C ATOM 444 CE LYS X 33 -7.747 7.481 4.267 1.00 0.00 C ATOM 445 NZ LYS X 33 -7.988 7.607 2.804 1.00 0.00 N ATOM 0 H LYS X 33 -4.993 3.947 0.631 1.00 0.00 H new ATOM 0 HA LYS X 33 -5.255 6.432 2.131 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -7.349 5.232 2.689 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -6.420 3.816 3.140 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -7.057 5.008 5.133 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -5.318 5.111 4.937 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -6.060 7.291 5.582 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -5.636 7.392 3.885 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -8.489 6.809 4.698 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -7.885 8.453 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -8.271 8.583 2.582 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -7.116 7.373 2.287 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -8.745 6.953 2.519 1.00 0.00 H new ATOM 459 N ALA X 34 -3.073 4.443 1.674 1.00 0.00 N ATOM 460 CA ALA X 34 -1.721 3.951 1.945 1.00 0.00 C ATOM 461 C ALA X 34 -1.738 2.838 2.991 1.00 0.00 C ATOM 462 O ALA X 34 -0.807 2.698 3.787 1.00 0.00 O ATOM 463 CB ALA X 34 -0.811 5.092 2.381 1.00 0.00 C ATOM 0 H ALA X 34 -3.324 4.437 0.685 1.00 0.00 H new ATOM 0 HA ALA X 34 -1.324 3.532 1.020 1.00 0.00 H new ATOM 0 HB1 ALA X 34 0.189 4.705 2.577 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -0.762 5.840 1.590 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -1.208 5.548 3.288 1.00 0.00 H new ATOM 469 N VAL X 35 -2.812 2.058 2.989 1.00 0.00 N ATOM 470 CA VAL X 35 -2.968 0.963 3.935 1.00 0.00 C ATOM 471 C VAL X 35 -2.659 -0.374 3.278 1.00 0.00 C ATOM 472 O VAL X 35 -1.992 -1.218 3.873 1.00 0.00 O ATOM 473 CB VAL X 35 -4.396 0.922 4.530 1.00 0.00 C ATOM 474 CG1 VAL X 35 -4.574 -0.282 5.445 1.00 0.00 C ATOM 475 CG2 VAL X 35 -4.699 2.206 5.286 1.00 0.00 C ATOM 0 H VAL X 35 -3.591 2.165 2.339 1.00 0.00 H new ATOM 0 HA VAL X 35 -2.258 1.140 4.743 1.00 0.00 H new ATOM 0 HB VAL X 35 -5.099 0.829 3.703 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -5.586 -0.285 5.849 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.406 -1.198 4.878 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -3.857 -0.226 6.264 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -5.708 2.157 5.697 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -3.982 2.328 6.098 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -4.625 3.055 4.606 1.00 0.00 H new ATOM 485 N CYS X 36 -3.161 -0.563 2.054 1.00 0.00 N ATOM 486 CA CYS X 36 -2.955 -1.816 1.323 1.00 0.00 C ATOM 487 C CYS X 36 -3.613 -2.972 2.072 1.00 0.00 C ATOM 488 O CYS X 36 -2.944 -3.758 2.742 1.00 0.00 O ATOM 489 CB CYS X 36 -1.461 -2.097 1.108 1.00 0.00 C ATOM 490 SG CYS X 36 -0.591 -0.798 0.173 1.00 0.00 S ATOM 0 H CYS X 36 -3.711 0.133 1.550 1.00 0.00 H new ATOM 0 HA CYS X 36 -3.419 -1.718 0.342 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -0.980 -2.215 2.079 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.352 -3.045 0.581 1.00 0.00 H new ATOM 495 N VAL X 37 -4.934 -3.048 1.962 1.00 0.00 N ATOM 496 CA VAL X 37 -5.712 -4.083 2.629 1.00 0.00 C ATOM 497 C VAL X 37 -5.245 -5.472 2.211 1.00 0.00 C ATOM 498 O VAL X 37 -5.151 -5.777 1.017 1.00 0.00 O ATOM 499 CB VAL X 37 -7.215 -3.941 2.318 1.00 0.00 C ATOM 500 CG1 VAL X 37 -8.048 -4.711 3.327 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.629 -2.481 2.299 1.00 0.00 C ATOM 0 H VAL X 37 -5.493 -2.397 1.411 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.558 -3.958 3.701 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.393 -4.361 1.328 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -9.105 -4.597 3.089 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.780 -5.767 3.290 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.858 -4.323 4.328 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.694 -2.408 2.077 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.429 -2.033 3.273 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.062 -1.952 1.533 1.00 0.00 H new ATOM 511 N CYS X 38 -4.945 -6.300 3.197 1.00 0.00 N ATOM 512 CA CYS X 38 -4.478 -7.654 2.954 1.00 0.00 C ATOM 513 C CYS X 38 -5.640 -8.591 2.651 1.00 0.00 C ATOM 514 O CYS X 38 -6.680 -8.541 3.312 1.00 0.00 O ATOM 515 CB CYS X 38 -3.711 -8.171 4.172 1.00 0.00 C ATOM 516 SG CYS X 38 -2.267 -7.161 4.639 1.00 0.00 S ATOM 0 H CYS X 38 -5.018 -6.054 4.184 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.817 -7.630 2.087 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -4.393 -8.222 5.021 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.377 -9.189 3.970 1.00 0.00 H new ATOM 521 N ARG X 39 -5.448 -9.455 1.662 1.00 0.00 N ATOM 522 CA ARG X 39 -6.461 -10.425 1.273 1.00 0.00 C ATOM 523 C ARG X 39 -5.828 -11.535 0.452 1.00 0.00 C ATOM 524 O ARG X 39 -4.890 -11.301 -0.313 1.00 0.00 O ATOM 525 CB ARG X 39 -7.598 -9.778 0.478 1.00 0.00 C ATOM 526 CG ARG X 39 -7.146 -9.081 -0.795 1.00 0.00 C ATOM 527 CD ARG X 39 -8.289 -8.947 -1.787 1.00 0.00 C ATOM 528 NE ARG X 39 -9.411 -8.182 -1.249 1.00 0.00 N ATOM 529 CZ ARG X 39 -10.553 -7.977 -1.905 1.00 0.00 C ATOM 530 NH1 ARG X 39 -10.758 -8.548 -3.087 1.00 0.00 N ATOM 531 NH2 ARG X 39 -11.498 -7.217 -1.364 1.00 0.00 N ATOM 0 H ARG X 39 -4.591 -9.502 1.111 1.00 0.00 H new ATOM 0 HA ARG X 39 -6.888 -10.838 2.187 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -8.329 -10.545 0.220 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -8.107 -9.054 1.115 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -6.755 -8.093 -0.552 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -6.331 -9.643 -1.250 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -7.924 -8.463 -2.693 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -8.635 -9.940 -2.074 1.00 0.00 H new ATOM 0 HE ARG X 39 -9.315 -7.781 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -10.040 -9.146 -3.496 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -11.633 -8.388 -3.586 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -11.349 -6.792 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -12.373 -7.058 -1.864 1.00 0.00 H new ATOM 545 N ASN X 40 -6.337 -12.739 0.611 1.00 0.00 N ATOM 546 CA ASN X 40 -5.819 -13.882 -0.123 1.00 0.00 C ATOM 547 C ASN X 40 -6.657 -14.110 -1.372 1.00 0.00 C ATOM 548 O ASN X 40 -6.129 -13.939 -2.486 1.00 0.00 O ATOM 549 CB ASN X 40 -5.818 -15.135 0.757 1.00 0.00 C ATOM 550 CG ASN X 40 -5.086 -16.297 0.109 1.00 0.00 C ATOM 551 OD1 ASN X 40 -5.450 -16.756 -0.972 1.00 0.00 O ATOM 552 ND2 ASN X 40 -4.055 -16.792 0.774 1.00 0.00 N ATOM 553 OXT ASN X 40 -7.856 -14.432 -1.229 1.00 0.00 O ATOM 0 H ASN X 40 -7.109 -12.955 1.241 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.790 -13.675 -0.417 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -5.351 -14.903 1.714 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -6.846 -15.429 0.967 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -3.533 -17.581 0.392 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -3.782 -16.385 1.669 1.00 0.00 H new