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 -150:sc= 1.01 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 16 CYS SG : rot 132:sc= -0.534 USER MOD Set 1.4: A 29 CYS SG : rot 138:sc= 0.181 USER MOD Set 1.5: A 32 CYS SG : rot -52:sc= -0.112 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.339! C(o=-0.34!,f=-6.5!) USER MOD Single : A 17 SER OG : rot 15:sc= 0.916 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.246 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.434 2.514 -1.725 1.00 0.00 N ATOM 138 CA ARG A 10 -2.418 3.515 -2.004 1.00 0.00 C ATOM 139 C ARG A 10 -1.437 3.618 -0.836 1.00 0.00 C ATOM 140 O ARG A 10 -1.761 4.143 0.232 1.00 0.00 O ATOM 141 CB ARG A 10 -3.066 4.877 -2.277 1.00 0.00 C ATOM 142 CG ARG A 10 -4.004 5.335 -1.170 1.00 0.00 C ATOM 143 CD ARG A 10 -4.366 6.802 -1.299 1.00 0.00 C ATOM 144 NE ARG A 10 -5.710 6.984 -1.836 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.772 7.266 -1.083 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.643 7.394 0.234 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.963 7.411 -1.644 1.00 0.00 N ATOM 0 HA ARG A 10 -1.868 3.209 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.283 5.623 -2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.620 4.826 -3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.913 4.734 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.533 5.162 -0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.297 7.280 -0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.645 7.298 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.844 6.890 -2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.729 7.276 0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.458 7.610 0.808 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.067 7.307 -2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.776 7.627 -1.067 1.00 0.00 H new ATOM 161 N TYR A 11 -0.248 3.090 -1.030 1.00 0.00 N ATOM 162 CA TYR A 11 0.788 3.172 -0.019 1.00 0.00 C ATOM 163 C TYR A 11 1.935 4.019 -0.513 1.00 0.00 C ATOM 164 O TYR A 11 2.056 4.275 -1.703 1.00 0.00 O ATOM 165 CB TYR A 11 1.303 1.789 0.362 1.00 0.00 C ATOM 166 CG TYR A 11 0.485 1.099 1.426 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.815 0.672 1.183 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.028 0.867 2.679 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.547 0.031 2.164 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.310 0.227 3.663 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.980 -0.191 3.403 1.00 0.00 C ATOM 172 OH TYR A 11 -1.705 -0.835 4.381 1.00 0.00 O ATOM 0 H TYR A 11 0.027 2.598 -1.880 1.00 0.00 H new ATOM 0 HA TYR A 11 0.350 3.632 0.867 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.323 1.162 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.332 1.879 0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.259 0.844 0.214 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.036 1.195 2.888 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.557 -0.294 1.963 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.753 0.053 4.633 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.162 -0.913 5.193 1.00 0.00 H new ATOM 182 N PHE A 12 2.768 4.454 0.402 1.00 0.00 N ATOM 183 CA PHE A 12 3.931 5.229 0.045 1.00 0.00 C ATOM 184 C PHE A 12 5.169 4.636 0.696 1.00 0.00 C ATOM 185 O PHE A 12 5.327 4.681 1.914 1.00 0.00 O ATOM 186 CB PHE A 12 3.733 6.678 0.467 1.00 0.00 C ATOM 187 CG PHE A 12 4.612 7.628 -0.272 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.208 8.129 -1.494 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.835 8.011 0.242 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.011 9.005 -2.196 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.645 8.886 -0.454 1.00 0.00 C ATOM 192 CZ PHE A 12 6.232 9.385 -1.675 1.00 0.00 C ATOM 0 H PHE A 12 2.661 4.284 1.402 1.00 0.00 H new ATOM 0 HA PHE A 12 4.069 5.201 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.691 6.957 0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.928 6.769 1.536 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.254 7.832 -1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.160 7.623 1.196 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.685 9.392 -3.150 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.600 9.180 -0.045 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.863 10.071 -2.221 1.00 0.00 H new ATOM 202 N CYS A 13 6.032 4.061 -0.119 1.00 0.00 N ATOM 203 CA CYS A 13 7.228 3.411 0.381 1.00 0.00 C ATOM 204 C CYS A 13 8.275 4.444 0.768 1.00 0.00 C ATOM 205 O CYS A 13 8.557 5.365 0.011 1.00 0.00 O ATOM 206 CB CYS A 13 7.793 2.453 -0.668 1.00 0.00 C ATOM 207 SG CYS A 13 9.444 1.827 -0.276 1.00 0.00 S ATOM 0 H CYS A 13 5.927 4.031 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 13 6.961 2.838 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.112 1.609 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.828 2.963 -1.631 1.00 0.00 H new ATOM 0 HG CYS A 13 10.086 1.576 -1.378 1.00 0.00 H new ATOM 212 N HIS A 14 8.845 4.275 1.951 1.00 0.00 N ATOM 213 CA HIS A 14 9.874 5.178 2.451 1.00 0.00 C ATOM 214 C HIS A 14 11.205 4.928 1.760 1.00 0.00 C ATOM 215 O HIS A 14 12.010 5.839 1.594 1.00 0.00 O ATOM 216 CB HIS A 14 10.033 5.020 3.964 1.00 0.00 C ATOM 217 CG HIS A 14 9.106 5.885 4.755 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.491 6.566 5.888 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.804 6.188 4.562 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.465 7.251 6.355 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.430 7.041 5.569 1.00 0.00 N ATOM 0 H HIS A 14 8.611 3.514 2.589 1.00 0.00 H new ATOM 0 HA HIS A 14 9.560 6.198 2.231 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.862 3.977 4.232 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.061 5.256 4.240 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.174 5.826 3.763 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.473 7.878 7.234 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.502 7.446 5.689 1.00 0.00 H new ATOM 230 N CYS A 15 11.424 3.691 1.346 1.00 0.00 N ATOM 231 CA CYS A 15 12.666 3.321 0.685 1.00 0.00 C ATOM 232 C CYS A 15 12.687 3.850 -0.744 1.00 0.00 C ATOM 233 O CYS A 15 13.667 4.444 -1.182 1.00 0.00 O ATOM 234 CB CYS A 15 12.826 1.800 0.691 1.00 0.00 C ATOM 235 SG CYS A 15 14.419 1.212 0.075 1.00 0.00 S ATOM 0 H CYS A 15 10.759 2.926 1.456 1.00 0.00 H new ATOM 0 HA CYS A 15 13.499 3.766 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.688 1.437 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.032 1.361 0.086 1.00 0.00 H new ATOM 0 HG CYS A 15 14.451 -0.087 0.124 1.00 0.00 H new ATOM 241 N CYS A 16 11.587 3.654 -1.457 1.00 0.00 N ATOM 242 CA CYS A 16 11.497 4.077 -2.851 1.00 0.00 C ATOM 243 C CYS A 16 11.030 5.527 -2.956 1.00 0.00 C ATOM 244 O CYS A 16 11.204 6.181 -3.984 1.00 0.00 O ATOM 245 CB CYS A 16 10.531 3.179 -3.626 1.00 0.00 C ATOM 246 SG CYS A 16 10.993 1.429 -3.679 1.00 0.00 S ATOM 0 H CYS A 16 10.745 3.206 -1.096 1.00 0.00 H new ATOM 0 HA CYS A 16 12.494 3.994 -3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.540 3.265 -3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.453 3.550 -4.648 1.00 0.00 H new ATOM 0 HG CYS A 16 9.962 0.699 -3.373 1.00 0.00 H new ATOM 251 N SER A 17 10.439 6.004 -1.860 1.00 0.00 N ATOM 252 CA SER A 17 9.812 7.327 -1.771 1.00 0.00 C ATOM 253 C SER A 17 8.831 7.564 -2.921 1.00 0.00 C ATOM 254 O SER A 17 8.771 8.652 -3.496 1.00 0.00 O ATOM 255 CB SER A 17 10.858 8.449 -1.665 1.00 0.00 C ATOM 256 OG SER A 17 11.813 8.399 -2.714 1.00 0.00 O ATOM 0 H SER A 17 10.381 5.473 -0.991 1.00 0.00 H new ATOM 0 HA SER A 17 9.233 7.349 -0.848 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.354 9.415 -1.682 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.371 8.374 -0.706 1.00 0.00 H new ATOM 0 HG SER A 17 11.484 7.814 -3.428 1.00 0.00 H new ATOM 262 N VAL A 18 8.051 6.528 -3.230 1.00 0.00 N ATOM 263 CA VAL A 18 7.029 6.595 -4.271 1.00 0.00 C ATOM 264 C VAL A 18 5.754 5.925 -3.788 1.00 0.00 C ATOM 265 O VAL A 18 5.763 5.200 -2.785 1.00 0.00 O ATOM 266 CB VAL A 18 7.470 5.901 -5.582 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.740 6.517 -6.135 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.653 4.408 -5.369 1.00 0.00 C ATOM 0 H VAL A 18 8.111 5.622 -2.766 1.00 0.00 H new ATOM 0 HA VAL A 18 6.865 7.652 -4.479 1.00 0.00 H new ATOM 0 HB VAL A 18 6.677 6.052 -6.315 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.021 6.006 -7.056 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.571 7.573 -6.344 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.542 6.415 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.963 3.942 -6.304 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.416 4.240 -4.609 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.711 3.969 -5.040 1.00 0.00 H new ATOM 278 N GLU A 19 4.670 6.159 -4.509 1.00 0.00 N ATOM 279 CA GLU A 19 3.392 5.557 -4.174 1.00 0.00 C ATOM 280 C GLU A 19 3.320 4.151 -4.767 1.00 0.00 C ATOM 281 O GLU A 19 3.635 3.946 -5.941 1.00 0.00 O ATOM 282 CB GLU A 19 2.238 6.409 -4.700 1.00 0.00 C ATOM 283 CG GLU A 19 0.956 6.223 -3.916 1.00 0.00 C ATOM 284 CD GLU A 19 -0.280 6.313 -4.781 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.721 7.442 -5.080 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.814 5.253 -5.173 1.00 0.00 O ATOM 0 H GLU A 19 4.650 6.763 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 19 3.304 5.499 -3.089 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.527 7.460 -4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.057 6.159 -5.745 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.977 5.252 -3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.902 6.980 -3.133 1.00 0.00 H new ATOM 293 N ILE A 20 2.915 3.193 -3.951 1.00 0.00 N ATOM 294 CA ILE A 20 2.930 1.787 -4.330 1.00 0.00 C ATOM 295 C ILE A 20 1.644 1.088 -3.926 1.00 0.00 C ATOM 296 O ILE A 20 0.818 1.635 -3.191 1.00 0.00 O ATOM 297 CB ILE A 20 4.097 1.034 -3.654 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.997 1.181 -2.136 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.439 1.537 -4.159 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.150 -0.123 -1.390 1.00 0.00 C ATOM 0 H ILE A 20 2.567 3.366 -3.008 1.00 0.00 H new ATOM 0 HA ILE A 20 3.044 1.767 -5.414 1.00 0.00 H new ATOM 0 HB ILE A 20 4.025 -0.023 -3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.764 1.877 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.032 1.622 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.242 0.989 -3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.503 1.383 -5.236 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.536 2.600 -3.938 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.068 0.059 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.367 -0.814 -1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.126 -0.556 -1.611 1.00 0.00 H new ATOM 312 N VAL A 21 1.479 -0.113 -4.440 1.00 0.00 N ATOM 313 CA VAL A 21 0.450 -1.023 -3.983 1.00 0.00 C ATOM 314 C VAL A 21 1.127 -2.274 -3.416 1.00 0.00 C ATOM 315 O VAL A 21 1.734 -3.058 -4.151 1.00 0.00 O ATOM 316 CB VAL A 21 -0.525 -1.386 -5.126 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.239 -1.782 -6.379 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.475 -2.494 -4.697 1.00 0.00 C ATOM 0 H VAL A 21 2.059 -0.487 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.143 -0.542 -3.205 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.121 -0.503 -5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.466 -2.034 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.865 -0.950 -6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.867 -2.647 -6.164 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.151 -2.732 -5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.902 -3.382 -4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.054 -2.163 -3.835 1.00 0.00 H new ATOM 328 N PRO A 22 1.070 -2.456 -2.089 1.00 0.00 N ATOM 329 CA PRO A 22 1.813 -3.512 -1.397 1.00 0.00 C ATOM 330 C PRO A 22 1.365 -4.908 -1.786 1.00 0.00 C ATOM 331 O PRO A 22 0.206 -5.127 -2.142 1.00 0.00 O ATOM 332 CB PRO A 22 1.499 -3.279 0.085 1.00 0.00 C ATOM 333 CG PRO A 22 0.948 -1.905 0.159 1.00 0.00 C ATOM 334 CD PRO A 22 0.268 -1.658 -1.154 1.00 0.00 C ATOM 0 HA PRO A 22 2.873 -3.462 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.781 -4.011 0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.396 -3.376 0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.244 -1.812 0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.740 -1.176 0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.773 -1.980 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.271 -0.601 -1.419 1.00 0.00 H new ATOM 342 N ARG A 23 2.294 -5.848 -1.724 1.00 0.00 N ATOM 343 CA ARG A 23 1.950 -7.251 -1.829 1.00 0.00 C ATOM 344 C ARG A 23 1.270 -7.653 -0.537 1.00 0.00 C ATOM 345 O ARG A 23 1.934 -7.901 0.458 1.00 0.00 O ATOM 346 CB ARG A 23 3.202 -8.105 -2.028 1.00 0.00 C ATOM 347 CG ARG A 23 3.949 -7.827 -3.317 1.00 0.00 C ATOM 348 CD ARG A 23 5.177 -8.710 -3.427 1.00 0.00 C ATOM 349 NE ARG A 23 5.972 -8.409 -4.612 1.00 0.00 N ATOM 350 CZ ARG A 23 7.266 -8.704 -4.729 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.897 -9.339 -3.745 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.920 -8.383 -5.835 1.00 0.00 N ATOM 0 H ARG A 23 3.290 -5.663 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 23 1.295 -7.407 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.877 -7.940 -1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.917 -9.157 -2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.292 -8.002 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.245 -6.778 -3.353 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.793 -8.583 -2.537 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.869 -9.755 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 23 5.511 -7.946 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.390 -9.601 -2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.888 -9.564 -3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.433 -7.910 -6.596 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.911 -8.608 -5.925 1.00 0.00 H new ATOM 366 N LEU A 24 -0.051 -7.718 -0.569 1.00 0.00 N ATOM 367 CA LEU A 24 -0.857 -7.866 0.637 1.00 0.00 C ATOM 368 C LEU A 24 -0.492 -9.097 1.479 1.00 0.00 C ATOM 369 O LEU A 24 -0.441 -8.992 2.702 1.00 0.00 O ATOM 370 CB LEU A 24 -2.336 -7.867 0.278 1.00 0.00 C ATOM 371 CG LEU A 24 -3.161 -6.798 0.994 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.311 -7.135 2.468 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.520 -5.426 0.823 1.00 0.00 C ATOM 0 H LEU A 24 -0.597 -7.670 -1.429 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.635 -7.006 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.436 -7.725 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.753 -8.847 0.511 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.154 -6.774 0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.901 -6.362 2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.814 -8.097 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.326 -7.189 2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.121 -4.677 1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.515 -5.439 1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.465 -5.180 -0.237 1.00 0.00 H new ATOM 385 N PRO A 25 -0.240 -10.278 0.867 1.00 0.00 N ATOM 386 CA PRO A 25 0.202 -11.468 1.614 1.00 0.00 C ATOM 387 C PRO A 25 1.477 -11.234 2.432 1.00 0.00 C ATOM 388 O PRO A 25 1.731 -11.935 3.412 1.00 0.00 O ATOM 389 CB PRO A 25 0.471 -12.491 0.510 1.00 0.00 C ATOM 390 CG PRO A 25 -0.419 -12.081 -0.602 1.00 0.00 C ATOM 391 CD PRO A 25 -0.411 -10.584 -0.570 1.00 0.00 C ATOM 0 HA PRO A 25 -0.544 -11.775 2.347 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.517 -12.480 0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.247 -13.504 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.056 -12.458 -1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.427 -12.474 -0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.402 -10.173 -1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.339 -10.168 -0.963 1.00 0.00 H new ATOM 399 N ASP A 26 2.274 -10.248 2.031 1.00 0.00 N ATOM 400 CA ASP A 26 3.550 -9.977 2.694 1.00 0.00 C ATOM 401 C ASP A 26 3.555 -8.609 3.375 1.00 0.00 C ATOM 402 O ASP A 26 4.341 -8.361 4.289 1.00 0.00 O ATOM 403 CB ASP A 26 4.704 -10.033 1.686 1.00 0.00 C ATOM 404 CG ASP A 26 4.908 -11.401 1.071 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.305 -12.334 1.796 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.686 -11.549 -0.149 1.00 0.00 O ATOM 0 H ASP A 26 2.062 -9.624 1.253 1.00 0.00 H new ATOM 0 HA ASP A 26 3.683 -10.747 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.516 -9.311 0.891 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.624 -9.727 2.183 1.00 0.00 H new ATOM 411 N TYR A 27 2.668 -7.732 2.902 1.00 0.00 N ATOM 412 CA TYR A 27 2.603 -6.334 3.328 1.00 0.00 C ATOM 413 C TYR A 27 3.924 -5.609 3.092 1.00 0.00 C ATOM 414 O TYR A 27 4.358 -4.800 3.914 1.00 0.00 O ATOM 415 CB TYR A 27 2.176 -6.203 4.791 1.00 0.00 C ATOM 416 CG TYR A 27 0.692 -5.964 4.967 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.052 -4.927 4.294 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.066 -6.760 5.815 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.299 -4.695 4.461 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.419 -6.536 5.985 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.030 -5.501 5.307 1.00 0.00 C ATOM 422 OH TYR A 27 -3.379 -5.274 5.477 1.00 0.00 O ATOM 0 H TYR A 27 1.966 -7.976 2.204 1.00 0.00 H new ATOM 0 HA TYR A 27 1.841 -5.857 2.712 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.456 -7.111 5.326 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.725 -5.381 5.249 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.622 -4.293 3.630 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.410 -7.568 6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.780 -3.886 3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.995 -7.168 6.645 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.745 -5.931 6.105 1.00 0.00 H new ATOM 432 N ILE A 28 4.551 -5.888 1.955 1.00 0.00 N ATOM 433 CA ILE A 28 5.805 -5.244 1.606 1.00 0.00 C ATOM 434 C ILE A 28 5.657 -4.373 0.367 1.00 0.00 C ATOM 435 O ILE A 28 4.562 -4.172 -0.150 1.00 0.00 O ATOM 436 CB ILE A 28 6.928 -6.266 1.340 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.488 -7.281 0.282 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.343 -6.960 2.628 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.545 -8.307 -0.064 1.00 0.00 C ATOM 0 H ILE A 28 4.210 -6.555 1.263 1.00 0.00 H new ATOM 0 HA ILE A 28 6.072 -4.629 2.465 1.00 0.00 H new ATOM 0 HB ILE A 28 7.797 -5.732 0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.597 -7.798 0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.205 -6.746 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.136 -7.677 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.705 -6.219 3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.486 -7.483 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.156 -8.989 -0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.429 -7.802 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.812 -8.870 0.830 1.00 0.00 H new ATOM 451 N CYS A 29 6.787 -3.891 -0.109 1.00 0.00 N ATOM 452 CA CYS A 29 6.850 -3.056 -1.293 1.00 0.00 C ATOM 453 C CYS A 29 6.989 -3.939 -2.522 1.00 0.00 C ATOM 454 O CYS A 29 7.702 -4.938 -2.484 1.00 0.00 O ATOM 455 CB CYS A 29 8.065 -2.143 -1.170 1.00 0.00 C ATOM 456 SG CYS A 29 8.299 -0.940 -2.494 1.00 0.00 S ATOM 0 H CYS A 29 7.696 -4.069 0.318 1.00 0.00 H new ATOM 0 HA CYS A 29 5.944 -2.458 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.993 -1.603 -0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.957 -2.767 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 29 8.655 0.202 -1.985 1.00 0.00 H new ATOM 461 N PRO A 30 6.324 -3.583 -3.626 1.00 0.00 N ATOM 462 CA PRO A 30 6.401 -4.351 -4.861 1.00 0.00 C ATOM 463 C PRO A 30 7.676 -4.030 -5.624 1.00 0.00 C ATOM 464 O PRO A 30 8.009 -4.681 -6.612 1.00 0.00 O ATOM 465 CB PRO A 30 5.169 -3.883 -5.632 1.00 0.00 C ATOM 466 CG PRO A 30 4.969 -2.472 -5.197 1.00 0.00 C ATOM 467 CD PRO A 30 5.459 -2.394 -3.774 1.00 0.00 C ATOM 0 HA PRO A 30 6.423 -5.428 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.327 -3.948 -6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.299 -4.497 -5.400 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.523 -1.786 -5.837 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.918 -2.190 -5.262 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.013 -1.473 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.631 -2.413 -3.065 1.00 0.00 H new ATOM 475 N ARG A 31 8.377 -3.000 -5.157 1.00 0.00 N ATOM 476 CA ARG A 31 9.604 -2.563 -5.787 1.00 0.00 C ATOM 477 C ARG A 31 10.834 -3.034 -5.014 1.00 0.00 C ATOM 478 O ARG A 31 11.742 -3.622 -5.592 1.00 0.00 O ATOM 479 CB ARG A 31 9.616 -1.043 -5.893 1.00 0.00 C ATOM 480 CG ARG A 31 8.235 -0.436 -6.039 1.00 0.00 C ATOM 481 CD ARG A 31 8.275 0.856 -6.823 1.00 0.00 C ATOM 482 NE ARG A 31 8.708 0.645 -8.203 1.00 0.00 N ATOM 483 CZ ARG A 31 9.006 1.629 -9.049 1.00 0.00 C ATOM 484 NH1 ARG A 31 8.934 2.893 -8.653 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.386 1.345 -10.289 1.00 0.00 N ATOM 0 H ARG A 31 8.108 -2.454 -4.339 1.00 0.00 H new ATOM 0 HA ARG A 31 9.644 -3.005 -6.783 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.094 -0.629 -5.006 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.225 -0.751 -6.749 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.576 -1.146 -6.539 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.812 -0.250 -5.052 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.286 1.313 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.952 1.556 -6.334 1.00 0.00 H new ATOM 0 HE ARG A 31 8.787 -0.315 -8.539 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.650 3.113 -7.698 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.163 3.645 -9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.449 0.373 -10.593 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.614 2.098 -10.938 1.00 0.00 H new ATOM 499 N CYS A 32 10.871 -2.788 -3.701 1.00 0.00 N ATOM 500 CA CYS A 32 12.079 -3.098 -2.939 1.00 0.00 C ATOM 501 C CYS A 32 11.849 -4.194 -1.899 1.00 0.00 C ATOM 502 O CYS A 32 12.797 -4.697 -1.300 1.00 0.00 O ATOM 503 CB CYS A 32 12.659 -1.837 -2.277 1.00 0.00 C ATOM 504 SG CYS A 32 11.633 -1.121 -0.970 1.00 0.00 S ATOM 0 H CYS A 32 10.104 -2.388 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 32 12.807 -3.480 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.636 -2.080 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.820 -1.082 -3.047 1.00 0.00 H new ATOM 0 HG CYS A 32 10.425 -0.944 -1.415 1.00 0.00 H new ATOM 509 N GLU A 33 10.574 -4.561 -1.700 1.00 0.00 N ATOM 510 CA GLU A 33 10.200 -5.665 -0.806 1.00 0.00 C ATOM 511 C GLU A 33 10.678 -5.412 0.623 1.00 0.00 C ATOM 512 O GLU A 33 11.082 -6.331 1.328 1.00 0.00 O ATOM 513 CB GLU A 33 10.780 -6.978 -1.339 1.00 0.00 C ATOM 514 CG GLU A 33 10.378 -7.268 -2.777 1.00 0.00 C ATOM 515 CD GLU A 33 11.150 -8.419 -3.380 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.344 -8.240 -3.690 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.567 -9.511 -3.555 1.00 0.00 O ATOM 0 H GLU A 33 9.780 -4.105 -2.150 1.00 0.00 H new ATOM 0 HA GLU A 33 9.112 -5.734 -0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.867 -6.941 -1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.449 -7.799 -0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.312 -7.493 -2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.536 -6.374 -3.381 1.00 0.00 H new ATOM 524 N SER A 34 10.598 -4.159 1.045 1.00 0.00 N ATOM 525 CA SER A 34 11.134 -3.748 2.335 1.00 0.00 C ATOM 526 C SER A 34 10.083 -3.831 3.443 1.00 0.00 C ATOM 527 O SER A 34 10.274 -4.529 4.438 1.00 0.00 O ATOM 528 CB SER A 34 11.683 -2.322 2.228 1.00 0.00 C ATOM 529 OG SER A 34 12.045 -1.802 3.496 1.00 0.00 O ATOM 0 H SER A 34 10.165 -3.406 0.511 1.00 0.00 H new ATOM 0 HA SER A 34 11.938 -4.434 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.552 -2.315 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.933 -1.677 1.771 1.00 0.00 H new ATOM 0 HG SER A 34 12.392 -0.892 3.389 1.00 0.00 H new ATOM 535 N GLY A 35 8.971 -3.127 3.264 1.00 0.00 N ATOM 536 CA GLY A 35 7.938 -3.107 4.276 1.00 0.00 C ATOM 537 C GLY A 35 7.689 -1.708 4.799 1.00 0.00 C ATOM 538 O GLY A 35 6.601 -1.405 5.293 1.00 0.00 O ATOM 0 H GLY A 35 8.769 -2.570 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.014 -3.509 3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.226 -3.758 5.102 1.00 0.00 H new ATOM 542 N PHE A 36 8.709 -0.861 4.690 1.00 0.00 N ATOM 543 CA PHE A 36 8.605 0.547 5.064 1.00 0.00 C ATOM 544 C PHE A 36 7.662 1.297 4.127 1.00 0.00 C ATOM 545 O PHE A 36 8.101 1.902 3.146 1.00 0.00 O ATOM 546 CB PHE A 36 9.985 1.204 5.027 1.00 0.00 C ATOM 547 CG PHE A 36 10.838 0.895 6.217 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.541 -0.293 6.301 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.938 1.803 7.252 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.329 -0.569 7.400 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.723 1.535 8.356 1.00 0.00 C ATOM 552 CZ PHE A 36 12.420 0.346 8.430 1.00 0.00 C ATOM 0 H PHE A 36 9.629 -1.130 4.341 1.00 0.00 H new ATOM 0 HA PHE A 36 8.202 0.596 6.076 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.506 0.881 4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.860 2.284 4.953 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.473 -1.012 5.498 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.395 2.735 7.198 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.874 -1.500 7.454 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.791 2.254 9.159 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.035 0.132 9.292 1.00 0.00 H new ATOM 562 N ILE A 37 6.371 1.249 4.423 1.00 0.00 N ATOM 563 CA ILE A 37 5.369 1.884 3.584 1.00 0.00 C ATOM 564 C ILE A 37 4.317 2.590 4.426 1.00 0.00 C ATOM 565 O ILE A 37 4.065 2.213 5.569 1.00 0.00 O ATOM 566 CB ILE A 37 4.683 0.858 2.655 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.040 -0.279 3.472 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.685 0.321 1.644 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.587 -1.464 2.641 1.00 0.00 C ATOM 0 H ILE A 37 5.993 0.774 5.243 1.00 0.00 H new ATOM 0 HA ILE A 37 5.886 2.622 2.971 1.00 0.00 H new ATOM 0 HB ILE A 37 3.882 1.357 2.109 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.756 -0.625 4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.182 0.119 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.193 -0.402 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.073 1.144 1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.507 -0.165 2.169 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.146 -2.218 3.293 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.845 -1.136 1.913 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.443 -1.891 2.119 1.00 0.00 H new ATOM 581 N GLU A 38 3.709 3.614 3.850 1.00 0.00 N ATOM 582 CA GLU A 38 2.688 4.384 4.534 1.00 0.00 C ATOM 583 C GLU A 38 1.340 4.205 3.865 1.00 0.00 C ATOM 584 O GLU A 38 1.214 4.374 2.656 1.00 0.00 O ATOM 585 CB GLU A 38 3.050 5.866 4.558 1.00 0.00 C ATOM 586 CG GLU A 38 4.166 6.208 5.524 1.00 0.00 C ATOM 587 CD GLU A 38 4.307 7.698 5.727 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.521 8.270 6.510 1.00 0.00 O ATOM 589 OE2 GLU A 38 5.201 8.307 5.104 1.00 0.00 O ATOM 0 H GLU A 38 3.909 3.932 2.902 1.00 0.00 H new ATOM 0 HA GLU A 38 2.629 4.016 5.558 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.343 6.175 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.164 6.443 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.973 5.729 6.484 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.106 5.803 5.149 1.00 0.00 H new ATOM 596 N GLU A 39 0.346 3.845 4.653 1.00 0.00 N ATOM 597 CA GLU A 39 -1.009 3.702 4.156 1.00 0.00 C ATOM 598 C GLU A 39 -1.648 5.084 4.073 1.00 0.00 C ATOM 599 O GLU A 39 -1.931 5.712 5.093 1.00 0.00 O ATOM 600 CB GLU A 39 -1.787 2.753 5.081 1.00 0.00 C ATOM 601 CG GLU A 39 -3.122 2.272 4.531 1.00 0.00 C ATOM 602 CD GLU A 39 -4.231 3.280 4.697 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.684 3.482 5.841 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.668 3.864 3.691 1.00 0.00 O ATOM 0 H GLU A 39 0.453 3.645 5.647 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.019 3.267 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.164 1.884 5.293 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.963 3.258 6.031 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.008 2.038 3.473 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.403 1.347 5.034 1.00 0.00 H new ATOM 611 N LEU A 40 -1.835 5.559 2.850 1.00 0.00 N ATOM 612 CA LEU A 40 -2.265 6.931 2.607 1.00 0.00 C ATOM 613 C LEU A 40 -3.769 7.096 2.812 1.00 0.00 C ATOM 614 O LEU A 40 -4.175 7.528 3.913 1.00 0.00 O ATOM 615 CB LEU A 40 -1.874 7.352 1.191 1.00 0.00 C ATOM 616 CG LEU A 40 -0.377 7.278 0.872 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.131 7.577 -0.595 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.408 8.237 1.753 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.542 6.801 1.877 1.00 0.00 O ATOM 0 H LEU A 40 -1.694 5.009 2.002 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.763 7.575 3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.411 6.722 0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.213 8.375 1.028 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.032 6.265 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.937 7.520 -0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.660 6.848 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.493 8.578 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.468 8.169 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.061 9.256 1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.258 7.975 2.800 1.00 0.00 H new