USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 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 13 CYS SG : rot -149:sc= -0.375! USER MOD Set 1.2: A 16 CYS SG : rot 126:sc= -1.28! USER MOD Set 1.3: A 29 CYS SG : rot 138:sc= 1.23 USER MOD Set 1.4: A 32 CYS SG : rot -55:sc= -0.919 USER MOD Set 2.1: A 15 CYS SG : rot -120:sc= -1.56! USER MOD Set 2.2: A 34 SER OG : rot -150:sc= 1.33 USER MOD Single : A 11 TYR OH : rot 81:sc= 0.0757 USER MOD Single : A 14 HIS : no HD1:sc= 0.14! C(o=0.14!,f=-6.9!) USER MOD Single : A 17 SER OG : rot 14:sc= 0.839 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.337 2.101 -1.758 1.00 0.00 N ATOM 138 CA ARG A 10 -2.387 3.176 -1.968 1.00 0.00 C ATOM 139 C ARG A 10 -1.456 3.314 -0.766 1.00 0.00 C ATOM 140 O ARG A 10 -1.879 3.667 0.339 1.00 0.00 O ATOM 141 CB ARG A 10 -3.118 4.494 -2.216 1.00 0.00 C ATOM 142 CG ARG A 10 -4.160 4.813 -1.161 1.00 0.00 C ATOM 143 CD ARG A 10 -4.493 6.287 -1.134 1.00 0.00 C ATOM 144 NE ARG A 10 -5.797 6.566 -1.720 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.740 7.283 -1.115 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.548 7.734 0.121 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.885 7.527 -1.737 1.00 0.00 N ATOM 0 HA ARG A 10 -1.789 2.934 -2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.389 5.304 -2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.601 4.455 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.065 4.239 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.793 4.504 -0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.475 6.643 -0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.727 6.841 -1.676 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.998 6.190 -2.647 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.675 7.530 0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.273 8.284 0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.042 7.165 -2.678 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.609 8.077 -1.275 1.00 0.00 H new ATOM 161 N TYR A 11 -0.196 3.005 -0.980 1.00 0.00 N ATOM 162 CA TYR A 11 0.817 3.173 0.042 1.00 0.00 C ATOM 163 C TYR A 11 1.935 4.055 -0.470 1.00 0.00 C ATOM 164 O TYR A 11 2.026 4.321 -1.663 1.00 0.00 O ATOM 165 CB TYR A 11 1.393 1.828 0.469 1.00 0.00 C ATOM 166 CG TYR A 11 0.602 1.118 1.543 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.667 0.613 1.295 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.145 0.936 2.805 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.369 -0.057 2.279 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.453 0.273 3.794 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.806 -0.226 3.527 1.00 0.00 C ATOM 172 OH TYR A 11 -1.502 -0.896 4.507 1.00 0.00 O ATOM 0 H TYR A 11 0.155 2.632 -1.862 1.00 0.00 H new ATOM 0 HA TYR A 11 0.345 3.643 0.905 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.456 1.180 -0.405 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.411 1.981 0.827 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.112 0.745 0.320 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.131 1.322 3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.355 -0.447 2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.892 0.144 4.772 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.400 -1.862 4.378 1.00 0.00 H new ATOM 182 N PHE A 12 2.777 4.511 0.431 1.00 0.00 N ATOM 183 CA PHE A 12 3.939 5.283 0.055 1.00 0.00 C ATOM 184 C PHE A 12 5.179 4.710 0.720 1.00 0.00 C ATOM 185 O PHE A 12 5.339 4.791 1.936 1.00 0.00 O ATOM 186 CB PHE A 12 3.752 6.744 0.445 1.00 0.00 C ATOM 187 CG PHE A 12 4.636 7.675 -0.322 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.237 8.146 -1.557 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.863 8.070 0.183 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.043 9.000 -2.282 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.677 8.925 -0.535 1.00 0.00 C ATOM 192 CZ PHE A 12 6.265 9.392 -1.769 1.00 0.00 C ATOM 0 H PHE A 12 2.677 4.359 1.435 1.00 0.00 H new ATOM 0 HA PHE A 12 4.065 5.229 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.711 7.026 0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.952 6.858 1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.282 7.842 -1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.187 7.707 1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.720 9.361 -3.247 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.633 9.228 -0.133 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.897 10.063 -2.332 1.00 0.00 H new ATOM 202 N CYS A 13 6.043 4.119 -0.080 1.00 0.00 N ATOM 203 CA CYS A 13 7.232 3.466 0.436 1.00 0.00 C ATOM 204 C CYS A 13 8.277 4.493 0.850 1.00 0.00 C ATOM 205 O CYS A 13 8.570 5.424 0.109 1.00 0.00 O ATOM 206 CB CYS A 13 7.805 2.515 -0.615 1.00 0.00 C ATOM 207 SG CYS A 13 9.406 1.802 -0.172 1.00 0.00 S ATOM 0 H CYS A 13 5.945 4.077 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 13 6.955 2.890 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.094 1.707 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.907 3.052 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 13 10.096 1.581 -1.251 1.00 0.00 H new ATOM 212 N HIS A 14 8.837 4.306 2.036 1.00 0.00 N ATOM 213 CA HIS A 14 9.882 5.187 2.550 1.00 0.00 C ATOM 214 C HIS A 14 11.237 4.802 1.979 1.00 0.00 C ATOM 215 O HIS A 14 12.185 5.586 2.004 1.00 0.00 O ATOM 216 CB HIS A 14 9.924 5.125 4.077 1.00 0.00 C ATOM 217 CG HIS A 14 8.953 6.049 4.742 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.260 6.778 5.870 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.678 6.368 4.426 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.216 7.502 6.219 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.245 7.274 5.359 1.00 0.00 N ATOM 0 H HIS A 14 8.584 3.546 2.667 1.00 0.00 H new ATOM 0 HA HIS A 14 9.651 6.207 2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.717 4.104 4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.932 5.367 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.108 5.982 3.594 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.165 8.169 7.067 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.320 7.703 5.383 1.00 0.00 H new ATOM 230 N CYS A 15 11.313 3.590 1.458 1.00 0.00 N ATOM 231 CA CYS A 15 12.544 3.072 0.884 1.00 0.00 C ATOM 232 C CYS A 15 12.681 3.491 -0.581 1.00 0.00 C ATOM 233 O CYS A 15 13.788 3.687 -1.081 1.00 0.00 O ATOM 234 CB CYS A 15 12.556 1.549 1.017 1.00 0.00 C ATOM 235 SG CYS A 15 12.415 0.970 2.722 1.00 0.00 S ATOM 0 H CYS A 15 10.528 2.940 1.420 1.00 0.00 H new ATOM 0 HA CYS A 15 13.395 3.487 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.734 1.135 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.480 1.162 0.586 1.00 0.00 H new ATOM 0 HG CYS A 15 13.463 0.265 3.029 1.00 0.00 H new ATOM 241 N CYS A 16 11.547 3.628 -1.260 1.00 0.00 N ATOM 242 CA CYS A 16 11.540 4.040 -2.665 1.00 0.00 C ATOM 243 C CYS A 16 11.102 5.493 -2.813 1.00 0.00 C ATOM 244 O CYS A 16 11.311 6.114 -3.852 1.00 0.00 O ATOM 245 CB CYS A 16 10.596 3.164 -3.489 1.00 0.00 C ATOM 246 SG CYS A 16 11.034 1.413 -3.550 1.00 0.00 S ATOM 0 H CYS A 16 10.622 3.461 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 16 12.560 3.928 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.590 3.257 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.563 3.550 -4.508 1.00 0.00 H new ATOM 0 HG CYS A 16 10.014 0.697 -3.179 1.00 0.00 H new ATOM 251 N SER A 17 10.485 6.006 -1.752 1.00 0.00 N ATOM 252 CA SER A 17 9.867 7.336 -1.724 1.00 0.00 C ATOM 253 C SER A 17 8.893 7.530 -2.889 1.00 0.00 C ATOM 254 O SER A 17 8.826 8.603 -3.492 1.00 0.00 O ATOM 255 CB SER A 17 10.919 8.456 -1.681 1.00 0.00 C ATOM 256 OG SER A 17 11.813 8.398 -2.782 1.00 0.00 O ATOM 0 H SER A 17 10.397 5.503 -0.869 1.00 0.00 H new ATOM 0 HA SER A 17 9.291 7.399 -0.801 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.417 9.423 -1.674 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.485 8.384 -0.752 1.00 0.00 H new ATOM 0 HG SER A 17 11.453 7.793 -3.464 1.00 0.00 H new ATOM 262 N VAL A 18 8.126 6.483 -3.186 1.00 0.00 N ATOM 263 CA VAL A 18 7.120 6.535 -4.243 1.00 0.00 C ATOM 264 C VAL A 18 5.824 5.899 -3.772 1.00 0.00 C ATOM 265 O VAL A 18 5.801 5.167 -2.774 1.00 0.00 O ATOM 266 CB VAL A 18 7.575 5.816 -5.535 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.851 6.423 -6.086 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.757 4.329 -5.294 1.00 0.00 C ATOM 0 H VAL A 18 8.183 5.585 -2.707 1.00 0.00 H new ATOM 0 HA VAL A 18 6.971 7.590 -4.471 1.00 0.00 H new ATOM 0 HB VAL A 18 6.789 5.951 -6.278 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.143 5.895 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.683 7.475 -6.317 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.645 6.336 -5.344 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.077 3.847 -6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.513 4.175 -4.524 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.812 3.895 -4.967 1.00 0.00 H new ATOM 278 N GLU A 19 4.758 6.176 -4.503 1.00 0.00 N ATOM 279 CA GLU A 19 3.445 5.654 -4.178 1.00 0.00 C ATOM 280 C GLU A 19 3.302 4.254 -4.766 1.00 0.00 C ATOM 281 O GLU A 19 3.525 4.049 -5.961 1.00 0.00 O ATOM 282 CB GLU A 19 2.360 6.580 -4.728 1.00 0.00 C ATOM 283 CG GLU A 19 1.094 6.586 -3.904 1.00 0.00 C ATOM 284 CD GLU A 19 -0.053 7.297 -4.591 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.800 6.641 -5.343 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.211 8.522 -4.386 1.00 0.00 O ATOM 0 H GLU A 19 4.779 6.766 -5.334 1.00 0.00 H new ATOM 0 HA GLU A 19 3.331 5.601 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.753 7.595 -4.781 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.119 6.278 -5.747 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.801 5.558 -3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.292 7.068 -2.946 1.00 0.00 H new ATOM 293 N ILE A 20 2.935 3.298 -3.930 1.00 0.00 N ATOM 294 CA ILE A 20 2.934 1.892 -4.318 1.00 0.00 C ATOM 295 C ILE A 20 1.652 1.188 -3.910 1.00 0.00 C ATOM 296 O ILE A 20 0.851 1.714 -3.141 1.00 0.00 O ATOM 297 CB ILE A 20 4.101 1.123 -3.661 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.050 1.293 -2.145 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.440 1.584 -4.212 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.276 0.009 -1.384 1.00 0.00 C ATOM 0 H ILE A 20 2.631 3.468 -2.971 1.00 0.00 H new ATOM 0 HA ILE A 20 3.033 1.889 -5.403 1.00 0.00 H new ATOM 0 HB ILE A 20 3.994 0.065 -3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.803 2.021 -1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.080 1.704 -1.867 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.243 1.025 -3.731 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.470 1.410 -5.288 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.569 2.648 -4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.226 0.207 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.508 -0.715 -1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.258 -0.393 -1.633 1.00 0.00 H new ATOM 312 N VAL A 21 1.484 -0.004 -4.449 1.00 0.00 N ATOM 313 CA VAL A 21 0.466 -0.931 -3.997 1.00 0.00 C ATOM 314 C VAL A 21 1.158 -2.192 -3.464 1.00 0.00 C ATOM 315 O VAL A 21 1.725 -2.980 -4.224 1.00 0.00 O ATOM 316 CB VAL A 21 -0.533 -1.275 -5.126 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.202 -1.612 -6.412 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.451 -2.416 -4.709 1.00 0.00 C ATOM 0 H VAL A 21 2.054 -0.358 -5.217 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.116 -0.467 -3.201 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.151 -0.397 -5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.521 -1.851 -7.192 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.802 -0.757 -6.723 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.852 -2.471 -6.245 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.145 -2.640 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.854 -3.301 -4.488 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.012 -2.125 -3.821 1.00 0.00 H new ATOM 328 N PRO A 22 1.156 -2.367 -2.136 1.00 0.00 N ATOM 329 CA PRO A 22 1.919 -3.423 -1.459 1.00 0.00 C ATOM 330 C PRO A 22 1.490 -4.829 -1.842 1.00 0.00 C ATOM 331 O PRO A 22 0.334 -5.072 -2.193 1.00 0.00 O ATOM 332 CB PRO A 22 1.626 -3.190 0.028 1.00 0.00 C ATOM 333 CG PRO A 22 1.121 -1.801 0.108 1.00 0.00 C ATOM 334 CD PRO A 22 0.402 -1.550 -1.181 1.00 0.00 C ATOM 0 HA PRO A 22 2.973 -3.365 -1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.888 -3.900 0.400 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.524 -3.318 0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.451 -1.677 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.940 -1.095 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.644 -1.853 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.415 -0.494 -1.453 1.00 0.00 H new ATOM 342 N ARG A 23 2.439 -5.749 -1.759 1.00 0.00 N ATOM 343 CA ARG A 23 2.140 -7.168 -1.910 1.00 0.00 C ATOM 344 C ARG A 23 1.469 -7.640 -0.634 1.00 0.00 C ATOM 345 O ARG A 23 2.128 -7.896 0.363 1.00 0.00 O ATOM 346 CB ARG A 23 3.419 -7.963 -2.178 1.00 0.00 C ATOM 347 CG ARG A 23 4.072 -7.633 -3.508 1.00 0.00 C ATOM 348 CD ARG A 23 5.347 -8.427 -3.715 1.00 0.00 C ATOM 349 NE ARG A 23 5.951 -8.160 -5.017 1.00 0.00 N ATOM 350 CZ ARG A 23 7.090 -8.709 -5.441 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.754 -9.557 -4.666 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.559 -8.413 -6.646 1.00 0.00 N ATOM 0 H ARG A 23 3.423 -5.540 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 23 1.478 -7.325 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.131 -7.771 -1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.188 -9.028 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.375 -7.845 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.295 -6.567 -3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.059 -8.181 -2.927 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.130 -9.492 -3.627 1.00 0.00 H new ATOM 0 HE ARG A 23 5.471 -7.512 -5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.394 -9.792 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.625 -9.974 -4.995 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.049 -7.766 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.430 -8.832 -6.971 1.00 0.00 H new ATOM 366 N LEU A 24 0.150 -7.755 -0.685 1.00 0.00 N ATOM 367 CA LEU A 24 -0.680 -7.866 0.509 1.00 0.00 C ATOM 368 C LEU A 24 -0.314 -9.041 1.426 1.00 0.00 C ATOM 369 O LEU A 24 -0.254 -8.853 2.640 1.00 0.00 O ATOM 370 CB LEU A 24 -2.149 -7.910 0.112 1.00 0.00 C ATOM 371 CG LEU A 24 -2.995 -6.768 0.675 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.140 -6.897 2.182 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.383 -5.420 0.315 1.00 0.00 C ATOM 0 H LEU A 24 -0.378 -7.774 -1.558 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.485 -6.975 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.218 -7.894 -0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.573 -8.857 0.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.987 -6.829 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.746 -6.074 2.561 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.624 -7.844 2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.154 -6.866 2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.999 -4.620 0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.378 -5.354 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.333 -5.321 -0.769 1.00 0.00 H new ATOM 385 N PRO A 25 -0.071 -10.263 0.895 1.00 0.00 N ATOM 386 CA PRO A 25 0.334 -11.414 1.721 1.00 0.00 C ATOM 387 C PRO A 25 1.570 -11.142 2.582 1.00 0.00 C ATOM 388 O PRO A 25 1.771 -11.793 3.606 1.00 0.00 O ATOM 389 CB PRO A 25 0.638 -12.495 0.682 1.00 0.00 C ATOM 390 CG PRO A 25 -0.227 -12.148 -0.469 1.00 0.00 C ATOM 391 CD PRO A 25 -0.211 -10.651 -0.525 1.00 0.00 C ATOM 0 HA PRO A 25 -0.441 -11.681 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.692 -12.494 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.411 -13.490 1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.153 -12.582 -1.394 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.239 -12.528 -0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.617 -10.279 -1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.127 -10.254 -0.963 1.00 0.00 H new ATOM 399 N ASP A 26 2.393 -10.187 2.168 1.00 0.00 N ATOM 400 CA ASP A 26 3.609 -9.859 2.909 1.00 0.00 C ATOM 401 C ASP A 26 3.565 -8.444 3.474 1.00 0.00 C ATOM 402 O ASP A 26 4.349 -8.092 4.356 1.00 0.00 O ATOM 403 CB ASP A 26 4.844 -10.002 2.016 1.00 0.00 C ATOM 404 CG ASP A 26 5.220 -11.440 1.740 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.852 -12.070 2.612 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.925 -11.940 0.634 1.00 0.00 O ATOM 0 H ASP A 26 2.244 -9.628 1.328 1.00 0.00 H new ATOM 0 HA ASP A 26 3.672 -10.563 3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.660 -9.494 1.069 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.686 -9.498 2.490 1.00 0.00 H new ATOM 411 N TYR A 27 2.639 -7.641 2.949 1.00 0.00 N ATOM 412 CA TYR A 27 2.537 -6.219 3.276 1.00 0.00 C ATOM 413 C TYR A 27 3.844 -5.488 2.984 1.00 0.00 C ATOM 414 O TYR A 27 4.243 -4.588 3.722 1.00 0.00 O ATOM 415 CB TYR A 27 2.133 -6.004 4.738 1.00 0.00 C ATOM 416 CG TYR A 27 0.663 -5.697 4.935 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.008 -4.778 4.120 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.062 -6.301 5.953 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.325 -4.472 4.315 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.398 -6.006 6.151 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.024 -5.091 5.331 1.00 0.00 C ATOM 422 OH TYR A 27 -3.351 -4.783 5.535 1.00 0.00 O ATOM 0 H TYR A 27 1.936 -7.960 2.282 1.00 0.00 H new ATOM 0 HA TYR A 27 1.756 -5.803 2.640 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.386 -6.897 5.309 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.723 -5.185 5.150 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.552 -4.296 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.426 -7.014 6.601 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.817 -3.753 3.676 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.949 -6.490 6.944 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.696 -5.306 6.288 1.00 0.00 H new ATOM 432 N ILE A 28 4.507 -5.874 1.902 1.00 0.00 N ATOM 433 CA ILE A 28 5.763 -5.253 1.530 1.00 0.00 C ATOM 434 C ILE A 28 5.623 -4.417 0.273 1.00 0.00 C ATOM 435 O ILE A 28 4.541 -4.274 -0.287 1.00 0.00 O ATOM 436 CB ILE A 28 6.880 -6.288 1.300 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.433 -7.342 0.281 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.286 -6.934 2.612 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.483 -8.390 -0.014 1.00 0.00 C ATOM 0 H ILE A 28 4.194 -6.612 1.271 1.00 0.00 H new ATOM 0 HA ILE A 28 6.035 -4.614 2.370 1.00 0.00 H new ATOM 0 HB ILE A 28 7.752 -5.775 0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.535 -7.835 0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.160 -6.842 -0.649 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.076 -7.662 2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.649 -6.168 3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.424 -7.436 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.093 -9.100 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.374 -7.909 -0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.739 -8.917 0.905 1.00 0.00 H new ATOM 451 N CYS A 29 6.746 -3.902 -0.172 1.00 0.00 N ATOM 452 CA CYS A 29 6.810 -3.048 -1.339 1.00 0.00 C ATOM 453 C CYS A 29 6.985 -3.897 -2.584 1.00 0.00 C ATOM 454 O CYS A 29 7.736 -4.867 -2.571 1.00 0.00 O ATOM 455 CB CYS A 29 8.007 -2.127 -1.175 1.00 0.00 C ATOM 456 SG CYS A 29 8.243 -0.888 -2.461 1.00 0.00 S ATOM 0 H CYS A 29 7.651 -4.065 0.270 1.00 0.00 H new ATOM 0 HA CYS A 29 5.893 -2.468 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.915 -1.613 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.906 -2.741 -1.122 1.00 0.00 H new ATOM 0 HG CYS A 29 8.586 0.242 -1.917 1.00 0.00 H new ATOM 461 N PRO A 30 6.314 -3.538 -3.679 1.00 0.00 N ATOM 462 CA PRO A 30 6.441 -4.263 -4.936 1.00 0.00 C ATOM 463 C PRO A 30 7.740 -3.903 -5.642 1.00 0.00 C ATOM 464 O PRO A 30 8.167 -4.580 -6.575 1.00 0.00 O ATOM 465 CB PRO A 30 5.233 -3.783 -5.737 1.00 0.00 C ATOM 466 CG PRO A 30 4.959 -2.407 -5.229 1.00 0.00 C ATOM 467 CD PRO A 30 5.392 -2.389 -3.787 1.00 0.00 C ATOM 0 HA PRO A 30 6.466 -5.345 -4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.446 -3.775 -6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.374 -4.438 -5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.507 -1.664 -5.808 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.900 -2.164 -5.319 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.888 -1.453 -3.530 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.542 -2.494 -3.113 1.00 0.00 H new ATOM 475 N ARG A 31 8.359 -2.821 -5.185 1.00 0.00 N ATOM 476 CA ARG A 31 9.587 -2.338 -5.779 1.00 0.00 C ATOM 477 C ARG A 31 10.817 -2.830 -5.016 1.00 0.00 C ATOM 478 O ARG A 31 11.786 -3.268 -5.628 1.00 0.00 O ATOM 479 CB ARG A 31 9.572 -0.813 -5.818 1.00 0.00 C ATOM 480 CG ARG A 31 8.196 -0.236 -6.068 1.00 0.00 C ATOM 481 CD ARG A 31 8.222 0.835 -7.132 1.00 0.00 C ATOM 482 NE ARG A 31 8.577 0.296 -8.443 1.00 0.00 N ATOM 483 CZ ARG A 31 8.155 0.801 -9.602 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.337 1.848 -9.625 1.00 0.00 N ATOM 485 NH2 ARG A 31 8.552 0.250 -10.741 1.00 0.00 N ATOM 0 H ARG A 31 8.023 -2.263 -4.400 1.00 0.00 H new ATOM 0 HA ARG A 31 9.649 -2.733 -6.793 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.954 -0.428 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.250 -0.469 -6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.517 -1.033 -6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.803 0.182 -5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.244 1.313 -7.189 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.938 1.607 -6.852 1.00 0.00 H new ATOM 0 HE ARG A 31 9.188 -0.520 -8.473 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.027 2.272 -8.751 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.019 2.228 -10.517 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.177 -0.556 -10.727 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.232 0.632 -11.631 1.00 0.00 H new ATOM 499 N CYS A 32 10.791 -2.767 -3.683 1.00 0.00 N ATOM 500 CA CYS A 32 11.987 -3.118 -2.914 1.00 0.00 C ATOM 501 C CYS A 32 11.737 -4.234 -1.898 1.00 0.00 C ATOM 502 O CYS A 32 12.678 -4.739 -1.287 1.00 0.00 O ATOM 503 CB CYS A 32 12.569 -1.885 -2.212 1.00 0.00 C ATOM 504 SG CYS A 32 11.535 -1.196 -0.896 1.00 0.00 S ATOM 0 H CYS A 32 9.983 -2.486 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 32 12.712 -3.497 -3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.539 -2.149 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.746 -1.110 -2.958 1.00 0.00 H new ATOM 0 HG CYS A 32 10.351 -0.937 -1.365 1.00 0.00 H new ATOM 509 N GLU A 33 10.464 -4.604 -1.715 1.00 0.00 N ATOM 510 CA GLU A 33 10.088 -5.722 -0.839 1.00 0.00 C ATOM 511 C GLU A 33 10.558 -5.495 0.596 1.00 0.00 C ATOM 512 O GLU A 33 10.841 -6.441 1.325 1.00 0.00 O ATOM 513 CB GLU A 33 10.666 -7.028 -1.386 1.00 0.00 C ATOM 514 CG GLU A 33 10.176 -7.371 -2.782 1.00 0.00 C ATOM 515 CD GLU A 33 10.872 -8.584 -3.357 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.704 -9.689 -2.803 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.602 -8.439 -4.363 1.00 0.00 O ATOM 0 H GLU A 33 9.673 -4.143 -2.164 1.00 0.00 H new ATOM 0 HA GLU A 33 9.000 -5.786 -0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.754 -6.957 -1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.407 -7.842 -0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.102 -7.552 -2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.337 -6.517 -3.440 1.00 0.00 H new ATOM 524 N SER A 34 10.594 -4.237 1.003 1.00 0.00 N ATOM 525 CA SER A 34 11.158 -3.867 2.291 1.00 0.00 C ATOM 526 C SER A 34 10.103 -3.883 3.394 1.00 0.00 C ATOM 527 O SER A 34 10.250 -4.591 4.388 1.00 0.00 O ATOM 528 CB SER A 34 11.836 -2.494 2.188 1.00 0.00 C ATOM 529 OG SER A 34 12.225 -2.012 3.461 1.00 0.00 O ATOM 0 H SER A 34 10.238 -3.452 0.458 1.00 0.00 H new ATOM 0 HA SER A 34 11.909 -4.609 2.562 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.711 -2.566 1.542 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.153 -1.784 1.722 1.00 0.00 H new ATOM 0 HG SER A 34 12.201 -1.032 3.461 1.00 0.00 H new ATOM 535 N GLY A 35 9.037 -3.115 3.217 1.00 0.00 N ATOM 536 CA GLY A 35 7.983 -3.096 4.204 1.00 0.00 C ATOM 537 C GLY A 35 7.756 -1.716 4.777 1.00 0.00 C ATOM 538 O GLY A 35 6.684 -1.428 5.307 1.00 0.00 O ATOM 0 H GLY A 35 8.886 -2.509 2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.059 -3.455 3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.232 -3.785 5.011 1.00 0.00 H new ATOM 542 N PHE A 36 8.769 -0.862 4.675 1.00 0.00 N ATOM 543 CA PHE A 36 8.648 0.524 5.127 1.00 0.00 C ATOM 544 C PHE A 36 7.745 1.318 4.191 1.00 0.00 C ATOM 545 O PHE A 36 8.214 1.931 3.231 1.00 0.00 O ATOM 546 CB PHE A 36 10.023 1.191 5.213 1.00 0.00 C ATOM 547 CG PHE A 36 10.793 0.830 6.448 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.116 -0.487 6.725 1.00 0.00 C ATOM 549 CD2 PHE A 36 11.196 1.816 7.332 1.00 0.00 C ATOM 550 CE1 PHE A 36 11.827 -0.815 7.863 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.907 1.495 8.472 1.00 0.00 C ATOM 552 CZ PHE A 36 12.223 0.178 8.738 1.00 0.00 C ATOM 0 H PHE A 36 9.681 -1.102 4.285 1.00 0.00 H new ATOM 0 HA PHE A 36 8.202 0.513 6.122 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.608 0.912 4.337 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.895 2.273 5.179 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.809 -1.267 6.044 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.952 2.848 7.128 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.073 -1.846 8.068 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.215 2.273 9.154 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.779 -0.076 9.629 1.00 0.00 H new ATOM 562 N ILE A 37 6.450 1.288 4.467 1.00 0.00 N ATOM 563 CA ILE A 37 5.466 1.940 3.619 1.00 0.00 C ATOM 564 C ILE A 37 4.421 2.665 4.458 1.00 0.00 C ATOM 565 O ILE A 37 4.205 2.329 5.623 1.00 0.00 O ATOM 566 CB ILE A 37 4.776 0.915 2.691 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.137 -0.220 3.512 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.776 0.368 1.679 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.686 -1.410 2.684 1.00 0.00 C ATOM 0 H ILE A 37 6.055 0.814 5.279 1.00 0.00 H new ATOM 0 HA ILE A 37 5.990 2.672 3.005 1.00 0.00 H new ATOM 0 HB ILE A 37 3.977 1.418 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.854 -0.562 4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.279 0.177 4.054 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.279 -0.353 1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.169 1.187 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.595 -0.121 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.248 -2.163 3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.943 -1.086 1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.543 -1.836 2.163 1.00 0.00 H new ATOM 581 N GLU A 38 3.791 3.669 3.867 1.00 0.00 N ATOM 582 CA GLU A 38 2.754 4.429 4.545 1.00 0.00 C ATOM 583 C GLU A 38 1.407 4.225 3.881 1.00 0.00 C ATOM 584 O GLU A 38 1.258 4.456 2.685 1.00 0.00 O ATOM 585 CB GLU A 38 3.082 5.920 4.557 1.00 0.00 C ATOM 586 CG GLU A 38 4.000 6.341 5.687 1.00 0.00 C ATOM 587 CD GLU A 38 4.086 7.846 5.818 1.00 0.00 C ATOM 588 OE1 GLU A 38 4.938 8.456 5.145 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.295 8.428 6.588 1.00 0.00 O ATOM 0 H GLU A 38 3.982 3.977 2.914 1.00 0.00 H new ATOM 0 HA GLU A 38 2.709 4.064 5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.546 6.187 3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.153 6.485 4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.640 5.916 6.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.997 5.935 5.515 1.00 0.00 H new ATOM 596 N GLU A 39 0.441 3.778 4.657 1.00 0.00 N ATOM 597 CA GLU A 39 -0.919 3.636 4.181 1.00 0.00 C ATOM 598 C GLU A 39 -1.531 5.026 4.055 1.00 0.00 C ATOM 599 O GLU A 39 -1.717 5.726 5.050 1.00 0.00 O ATOM 600 CB GLU A 39 -1.705 2.744 5.152 1.00 0.00 C ATOM 601 CG GLU A 39 -3.040 2.240 4.623 1.00 0.00 C ATOM 602 CD GLU A 39 -4.132 3.281 4.670 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.405 3.809 5.767 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.742 3.557 3.619 1.00 0.00 O ATOM 0 H GLU A 39 0.576 3.504 5.630 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.948 3.158 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.087 1.885 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.882 3.302 6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.912 1.904 3.594 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.350 1.372 5.205 1.00 0.00 H new ATOM 611 N LEU A 40 -1.799 5.432 2.824 1.00 0.00 N ATOM 612 CA LEU A 40 -2.228 6.794 2.538 1.00 0.00 C ATOM 613 C LEU A 40 -3.724 6.982 2.780 1.00 0.00 C ATOM 614 O LEU A 40 -4.103 7.363 3.911 1.00 0.00 O ATOM 615 CB LEU A 40 -1.875 7.159 1.097 1.00 0.00 C ATOM 616 CG LEU A 40 -0.380 7.164 0.767 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.168 7.427 -0.709 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.355 8.203 1.601 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.515 6.774 1.837 1.00 0.00 O ATOM 0 H LEU A 40 -1.727 4.834 2.001 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.701 7.460 3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.374 6.457 0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.281 8.147 0.881 1.00 0.00 H new ATOM 0 HG LEU A 40 0.027 6.182 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.900 7.428 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.658 6.647 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.593 8.396 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.415 8.188 1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.053 9.192 1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.230 7.974 2.659 1.00 0.00 H new