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 -146:sc= -0.245! USER MOD Set 1.2: A 16 CYS SG : rot 129:sc= -0.257 USER MOD Set 1.3: A 29 CYS SG : rot 136:sc= -1.69! USER MOD Set 1.4: A 32 CYS SG : rot -54:sc= -1.58 USER MOD Set 2.1: A 15 CYS SG : rot -140:sc= 0.374 USER MOD Set 2.2: A 34 SER OG : rot -168:sc= 1.42 USER MOD Single : A 11 TYR OH : rot 87:sc= 0.0689 USER MOD Single : A 14 HIS : no HD1:sc= -0.485! C(o=-0.49!,f=-6.3!) USER MOD Single : A 17 SER OG : rot 15:sc= 0.979 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.518 2.108 -1.480 1.00 0.00 N ATOM 138 CA ARG A 10 -2.571 3.149 -1.821 1.00 0.00 C ATOM 139 C ARG A 10 -1.568 3.338 -0.687 1.00 0.00 C ATOM 140 O ARG A 10 -1.921 3.758 0.417 1.00 0.00 O ATOM 141 CB ARG A 10 -3.301 4.462 -2.103 1.00 0.00 C ATOM 142 CG ARG A 10 -4.229 4.890 -0.982 1.00 0.00 C ATOM 143 CD ARG A 10 -4.521 6.371 -1.042 1.00 0.00 C ATOM 144 NE ARG A 10 -5.832 6.653 -1.614 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.799 7.292 -0.960 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.627 7.649 0.308 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.950 7.548 -1.566 1.00 0.00 N ATOM 0 HA ARG A 10 -2.034 2.850 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.566 5.248 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.878 4.358 -3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.162 4.331 -1.047 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.777 4.645 -0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.467 6.791 -0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.753 6.867 -1.636 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.018 6.344 -2.568 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.751 7.434 0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.371 8.139 0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.094 7.255 -2.532 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.692 8.038 -1.066 1.00 0.00 H new ATOM 161 N TYR A 11 -0.324 2.999 -0.948 1.00 0.00 N ATOM 162 CA TYR A 11 0.724 3.161 0.038 1.00 0.00 C ATOM 163 C TYR A 11 1.839 4.018 -0.505 1.00 0.00 C ATOM 164 O TYR A 11 1.902 4.287 -1.699 1.00 0.00 O ATOM 165 CB TYR A 11 1.294 1.812 0.464 1.00 0.00 C ATOM 166 CG TYR A 11 0.504 1.124 1.549 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.774 0.634 1.318 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.055 0.951 2.809 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.479 -0.009 2.317 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.363 0.312 3.811 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.904 -0.169 3.563 1.00 0.00 C ATOM 172 OH TYR A 11 -1.597 -0.810 4.564 1.00 0.00 O ATOM 0 H TYR A 11 -0.012 2.608 -1.837 1.00 0.00 H new ATOM 0 HA TYR A 11 0.280 3.648 0.906 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.340 1.158 -0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.318 1.955 0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.223 0.757 0.344 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.048 1.326 3.008 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.473 -0.384 2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.810 0.188 4.786 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.438 -1.775 4.506 1.00 0.00 H new ATOM 182 N PHE A 12 2.709 4.447 0.379 1.00 0.00 N ATOM 183 CA PHE A 12 3.869 5.208 -0.016 1.00 0.00 C ATOM 184 C PHE A 12 5.115 4.610 0.619 1.00 0.00 C ATOM 185 O PHE A 12 5.280 4.647 1.837 1.00 0.00 O ATOM 186 CB PHE A 12 3.702 6.664 0.397 1.00 0.00 C ATOM 187 CG PHE A 12 4.580 7.596 -0.366 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.165 8.089 -1.587 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.816 7.970 0.126 1.00 0.00 C ATOM 190 CE1 PHE A 12 4.967 8.949 -2.308 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.628 8.830 -0.591 1.00 0.00 C ATOM 192 CZ PHE A 12 6.200 9.321 -1.809 1.00 0.00 C ATOM 0 H PHE A 12 2.634 4.280 1.382 1.00 0.00 H new ATOM 0 HA PHE A 12 3.976 5.168 -1.100 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.662 6.958 0.256 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.919 6.760 1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.203 7.798 -1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.151 7.587 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.631 9.331 -3.261 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.593 9.117 -0.200 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.829 9.995 -2.371 1.00 0.00 H new ATOM 202 N CYS A 13 5.973 4.040 -0.207 1.00 0.00 N ATOM 203 CA CYS A 13 7.185 3.406 0.280 1.00 0.00 C ATOM 204 C CYS A 13 8.242 4.452 0.597 1.00 0.00 C ATOM 205 O CYS A 13 8.487 5.353 -0.195 1.00 0.00 O ATOM 206 CB CYS A 13 7.721 2.410 -0.750 1.00 0.00 C ATOM 207 SG CYS A 13 9.357 1.752 -0.347 1.00 0.00 S ATOM 0 H CYS A 13 5.853 4.003 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 13 6.944 2.865 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.019 1.581 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.766 2.897 -1.724 1.00 0.00 H new ATOM 0 HG CYS A 13 10.027 1.555 -1.443 1.00 0.00 H new ATOM 212 N HIS A 14 8.857 4.319 1.762 1.00 0.00 N ATOM 213 CA HIS A 14 9.920 5.221 2.189 1.00 0.00 C ATOM 214 C HIS A 14 11.239 4.846 1.538 1.00 0.00 C ATOM 215 O HIS A 14 12.102 5.690 1.322 1.00 0.00 O ATOM 216 CB HIS A 14 10.062 5.191 3.710 1.00 0.00 C ATOM 217 CG HIS A 14 9.140 6.132 4.416 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.557 6.992 5.406 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.815 6.353 4.264 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.530 7.700 5.833 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.461 7.333 5.155 1.00 0.00 N ATOM 0 H HIS A 14 8.636 3.587 2.437 1.00 0.00 H new ATOM 0 HA HIS A 14 9.654 6.231 1.877 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.874 4.177 4.064 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.090 5.436 3.975 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.158 5.851 3.570 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.560 8.453 6.607 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.523 7.716 5.274 1.00 0.00 H new ATOM 230 N CYS A 15 11.378 3.572 1.220 1.00 0.00 N ATOM 231 CA CYS A 15 12.588 3.062 0.593 1.00 0.00 C ATOM 232 C CYS A 15 12.662 3.489 -0.873 1.00 0.00 C ATOM 233 O CYS A 15 13.743 3.734 -1.405 1.00 0.00 O ATOM 234 CB CYS A 15 12.615 1.538 0.727 1.00 0.00 C ATOM 235 SG CYS A 15 12.692 0.970 2.438 1.00 0.00 S ATOM 0 H CYS A 15 10.662 2.865 1.387 1.00 0.00 H new ATOM 0 HA CYS A 15 13.461 3.479 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.725 1.123 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.476 1.148 0.183 1.00 0.00 H new ATOM 0 HG CYS A 15 13.496 -0.048 2.522 1.00 0.00 H new ATOM 241 N CYS A 16 11.505 3.598 -1.514 1.00 0.00 N ATOM 242 CA CYS A 16 11.445 4.000 -2.915 1.00 0.00 C ATOM 243 C CYS A 16 11.010 5.459 -3.052 1.00 0.00 C ATOM 244 O CYS A 16 11.185 6.080 -4.097 1.00 0.00 O ATOM 245 CB CYS A 16 10.465 3.117 -3.689 1.00 0.00 C ATOM 246 SG CYS A 16 10.898 1.356 -3.762 1.00 0.00 S ATOM 0 H CYS A 16 10.597 3.414 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 16 12.447 3.885 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.479 3.213 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.386 3.497 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 16 9.873 0.642 -3.403 1.00 0.00 H new ATOM 251 N SER A 17 10.443 5.980 -1.966 1.00 0.00 N ATOM 252 CA SER A 17 9.812 7.305 -1.919 1.00 0.00 C ATOM 253 C SER A 17 8.817 7.500 -3.065 1.00 0.00 C ATOM 254 O SER A 17 8.772 8.553 -3.702 1.00 0.00 O ATOM 255 CB SER A 17 10.848 8.440 -1.873 1.00 0.00 C ATOM 256 OG SER A 17 11.749 8.400 -2.971 1.00 0.00 O ATOM 0 H SER A 17 10.407 5.486 -1.074 1.00 0.00 H new ATOM 0 HA SER A 17 9.249 7.351 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.331 9.399 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.412 8.375 -0.942 1.00 0.00 H new ATOM 0 HG SER A 17 11.395 7.803 -3.663 1.00 0.00 H new ATOM 262 N VAL A 18 8.007 6.472 -3.308 1.00 0.00 N ATOM 263 CA VAL A 18 6.983 6.522 -4.346 1.00 0.00 C ATOM 264 C VAL A 18 5.708 5.854 -3.864 1.00 0.00 C ATOM 265 O VAL A 18 5.720 5.089 -2.892 1.00 0.00 O ATOM 266 CB VAL A 18 7.426 5.834 -5.656 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.690 6.466 -6.209 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.625 4.345 -5.447 1.00 0.00 C ATOM 0 H VAL A 18 8.042 5.590 -2.796 1.00 0.00 H new ATOM 0 HA VAL A 18 6.812 7.578 -4.554 1.00 0.00 H new ATOM 0 HB VAL A 18 6.630 5.975 -6.387 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.976 5.960 -7.131 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.509 7.521 -6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.494 6.372 -5.479 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.937 3.884 -6.384 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.393 4.183 -4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.689 3.896 -5.116 1.00 0.00 H new ATOM 278 N GLU A 19 4.619 6.138 -4.557 1.00 0.00 N ATOM 279 CA GLU A 19 3.323 5.583 -4.206 1.00 0.00 C ATOM 280 C GLU A 19 3.206 4.178 -4.783 1.00 0.00 C ATOM 281 O GLU A 19 3.434 3.967 -5.975 1.00 0.00 O ATOM 282 CB GLU A 19 2.195 6.474 -4.733 1.00 0.00 C ATOM 283 CG GLU A 19 0.964 6.467 -3.854 1.00 0.00 C ATOM 284 CD GLU A 19 -0.239 7.103 -4.516 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.342 8.349 -4.508 1.00 0.00 O ATOM 286 OE2 GLU A 19 -1.091 6.364 -5.050 1.00 0.00 O ATOM 0 H GLU A 19 4.607 6.753 -5.371 1.00 0.00 H new ATOM 0 HA GLU A 19 3.235 5.536 -3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.562 7.496 -4.824 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.919 6.144 -5.735 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.722 5.439 -3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.183 6.996 -2.927 1.00 0.00 H new ATOM 293 N ILE A 20 2.860 3.223 -3.938 1.00 0.00 N ATOM 294 CA ILE A 20 2.865 1.817 -4.320 1.00 0.00 C ATOM 295 C ILE A 20 1.585 1.114 -3.906 1.00 0.00 C ATOM 296 O ILE A 20 0.786 1.637 -3.127 1.00 0.00 O ATOM 297 CB ILE A 20 4.038 1.054 -3.664 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.979 1.213 -2.144 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.374 1.536 -4.205 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.128 -0.087 -1.390 1.00 0.00 C ATOM 0 H ILE A 20 2.570 3.395 -2.975 1.00 0.00 H new ATOM 0 HA ILE A 20 2.964 1.808 -5.405 1.00 0.00 H new ATOM 0 HB ILE A 20 3.944 -0.004 -3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.766 1.898 -1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.029 1.673 -1.873 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.182 0.982 -3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.411 1.373 -5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.489 2.599 -3.995 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.076 0.106 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.326 -0.767 -1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.090 -0.539 -1.631 1.00 0.00 H new ATOM 312 N VAL A 21 1.415 -0.076 -4.447 1.00 0.00 N ATOM 313 CA VAL A 21 0.398 -1.001 -3.993 1.00 0.00 C ATOM 314 C VAL A 21 1.091 -2.235 -3.410 1.00 0.00 C ATOM 315 O VAL A 21 1.689 -3.032 -4.137 1.00 0.00 O ATOM 316 CB VAL A 21 -0.559 -1.396 -5.140 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.220 -1.780 -6.390 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.486 -2.526 -4.707 1.00 0.00 C ATOM 0 H VAL A 21 1.982 -0.429 -5.218 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.210 -0.521 -3.227 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.174 -0.529 -5.381 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.476 -2.054 -7.183 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.826 -0.934 -6.715 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.869 -2.627 -6.168 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.151 -2.787 -5.531 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.893 -3.397 -4.429 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.079 -2.203 -3.851 1.00 0.00 H new ATOM 328 N PRO A 22 1.053 -2.381 -2.083 1.00 0.00 N ATOM 329 CA PRO A 22 1.806 -3.416 -1.371 1.00 0.00 C ATOM 330 C PRO A 22 1.405 -4.820 -1.770 1.00 0.00 C ATOM 331 O PRO A 22 0.243 -5.086 -2.084 1.00 0.00 O ATOM 332 CB PRO A 22 1.453 -3.180 0.102 1.00 0.00 C ATOM 333 CG PRO A 22 0.955 -1.787 0.150 1.00 0.00 C ATOM 334 CD PRO A 22 0.265 -1.558 -1.160 1.00 0.00 C ATOM 0 HA PRO A 22 2.871 -3.345 -1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.695 -3.884 0.445 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.324 -3.312 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.268 -1.645 0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.775 -1.083 0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.779 -1.870 -1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.275 -0.506 -1.445 1.00 0.00 H new ATOM 342 N ARG A 23 2.376 -5.717 -1.758 1.00 0.00 N ATOM 343 CA ARG A 23 2.096 -7.123 -1.944 1.00 0.00 C ATOM 344 C ARG A 23 1.466 -7.643 -0.667 1.00 0.00 C ATOM 345 O ARG A 23 2.163 -7.930 0.302 1.00 0.00 O ATOM 346 CB ARG A 23 3.379 -7.888 -2.272 1.00 0.00 C ATOM 347 CG ARG A 23 3.994 -7.482 -3.601 1.00 0.00 C ATOM 348 CD ARG A 23 5.253 -8.274 -3.906 1.00 0.00 C ATOM 349 NE ARG A 23 5.821 -7.910 -5.203 1.00 0.00 N ATOM 350 CZ ARG A 23 6.971 -8.382 -5.676 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.695 -9.236 -4.960 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.394 -7.997 -6.871 1.00 0.00 N ATOM 0 H ARG A 23 3.362 -5.494 -1.621 1.00 0.00 H new ATOM 0 HA ARG A 23 1.413 -7.266 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.106 -7.723 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.163 -8.956 -2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.267 -7.634 -4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.230 -6.418 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.991 -8.099 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.024 -9.340 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 23 5.301 -7.251 -5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.370 -9.534 -4.040 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.576 -9.593 -5.330 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.839 -7.343 -7.422 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.275 -8.355 -7.240 1.00 0.00 H new ATOM 366 N LEU A 24 0.146 -7.758 -0.688 1.00 0.00 N ATOM 367 CA LEU A 24 -0.644 -8.010 0.512 1.00 0.00 C ATOM 368 C LEU A 24 -0.209 -9.261 1.288 1.00 0.00 C ATOM 369 O LEU A 24 -0.175 -9.217 2.516 1.00 0.00 O ATOM 370 CB LEU A 24 -2.124 -8.071 0.158 1.00 0.00 C ATOM 371 CG LEU A 24 -3.009 -7.101 0.941 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.104 -7.516 2.401 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.474 -5.678 0.825 1.00 0.00 C ATOM 0 H LEU A 24 -0.410 -7.679 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.464 -7.173 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.238 -7.866 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.483 -9.086 0.328 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.010 -7.131 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.739 -6.812 2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.533 -8.516 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.108 -7.519 2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.116 -5.001 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.462 -5.636 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.461 -5.378 -0.223 1.00 0.00 H new ATOM 385 N PRO A 25 0.123 -10.391 0.615 1.00 0.00 N ATOM 386 CA PRO A 25 0.638 -11.593 1.293 1.00 0.00 C ATOM 387 C PRO A 25 1.754 -11.307 2.303 1.00 0.00 C ATOM 388 O PRO A 25 1.912 -12.039 3.281 1.00 0.00 O ATOM 389 CB PRO A 25 1.182 -12.421 0.134 1.00 0.00 C ATOM 390 CG PRO A 25 0.290 -12.086 -0.997 1.00 0.00 C ATOM 391 CD PRO A 25 -0.018 -10.625 -0.841 1.00 0.00 C ATOM 0 HA PRO A 25 -0.138 -12.078 1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 25 2.219 -12.166 -0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.157 -13.487 0.359 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.775 -12.286 -1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.620 -12.685 -0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.672 -10.007 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.023 -10.388 -1.189 1.00 0.00 H new ATOM 399 N ASP A 26 2.523 -10.248 2.070 1.00 0.00 N ATOM 400 CA ASP A 26 3.640 -9.913 2.949 1.00 0.00 C ATOM 401 C ASP A 26 3.560 -8.477 3.450 1.00 0.00 C ATOM 402 O ASP A 26 4.368 -8.055 4.277 1.00 0.00 O ATOM 403 CB ASP A 26 4.969 -10.123 2.222 1.00 0.00 C ATOM 404 CG ASP A 26 5.334 -11.581 2.069 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.851 -12.174 3.039 1.00 0.00 O ATOM 406 OD2 ASP A 26 5.120 -12.138 0.972 1.00 0.00 O ATOM 0 H ASP A 26 2.395 -9.610 1.285 1.00 0.00 H new ATOM 0 HA ASP A 26 3.581 -10.577 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.914 -9.662 1.236 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.761 -9.611 2.769 1.00 0.00 H new ATOM 411 N TYR A 27 2.576 -7.739 2.932 1.00 0.00 N ATOM 412 CA TYR A 27 2.401 -6.315 3.227 1.00 0.00 C ATOM 413 C TYR A 27 3.683 -5.526 2.978 1.00 0.00 C ATOM 414 O TYR A 27 4.020 -4.615 3.734 1.00 0.00 O ATOM 415 CB TYR A 27 1.921 -6.100 4.666 1.00 0.00 C ATOM 416 CG TYR A 27 0.445 -5.782 4.777 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.096 -4.673 4.134 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.405 -6.575 5.538 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.439 -4.365 4.246 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.751 -6.275 5.652 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.262 -5.169 5.005 1.00 0.00 C ATOM 422 OH TYR A 27 -3.602 -4.864 5.117 1.00 0.00 O ATOM 0 H TYR A 27 1.875 -8.114 2.293 1.00 0.00 H new ATOM 0 HA TYR A 27 1.635 -5.942 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.135 -6.996 5.248 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.493 -5.286 5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.545 -4.041 3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.009 -7.440 6.049 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.841 -3.499 3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.399 -6.904 6.245 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.043 -5.530 5.686 1.00 0.00 H new ATOM 432 N ILE A 28 4.390 -5.866 1.910 1.00 0.00 N ATOM 433 CA ILE A 28 5.643 -5.203 1.596 1.00 0.00 C ATOM 434 C ILE A 28 5.532 -4.378 0.324 1.00 0.00 C ATOM 435 O ILE A 28 4.450 -4.188 -0.221 1.00 0.00 O ATOM 436 CB ILE A 28 6.803 -6.209 1.435 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.383 -7.362 0.518 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.255 -6.727 2.791 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.476 -8.379 0.272 1.00 0.00 C ATOM 0 H ILE A 28 4.117 -6.594 1.250 1.00 0.00 H new ATOM 0 HA ILE A 28 5.858 -4.546 2.439 1.00 0.00 H new ATOM 0 HB ILE A 28 7.647 -5.697 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.522 -7.867 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.059 -6.953 -0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.073 -7.435 2.656 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.595 -5.893 3.405 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.422 -7.226 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.102 -9.163 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.330 -7.889 -0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.785 -8.818 1.221 1.00 0.00 H new ATOM 451 N CYS A 29 6.669 -3.921 -0.152 1.00 0.00 N ATOM 452 CA CYS A 29 6.740 -3.103 -1.345 1.00 0.00 C ATOM 453 C CYS A 29 6.839 -4.002 -2.566 1.00 0.00 C ATOM 454 O CYS A 29 7.515 -5.024 -2.525 1.00 0.00 O ATOM 455 CB CYS A 29 7.982 -2.225 -1.245 1.00 0.00 C ATOM 456 SG CYS A 29 8.208 -1.008 -2.558 1.00 0.00 S ATOM 0 H CYS A 29 7.575 -4.106 0.279 1.00 0.00 H new ATOM 0 HA CYS A 29 5.850 -2.481 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.953 -1.698 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.858 -2.873 -1.224 1.00 0.00 H new ATOM 0 HG CYS A 29 8.564 0.130 -2.039 1.00 0.00 H new ATOM 461 N PRO A 30 6.180 -3.632 -3.670 1.00 0.00 N ATOM 462 CA PRO A 30 6.226 -4.421 -4.893 1.00 0.00 C ATOM 463 C PRO A 30 7.522 -4.169 -5.641 1.00 0.00 C ATOM 464 O PRO A 30 7.847 -4.851 -6.610 1.00 0.00 O ATOM 465 CB PRO A 30 5.025 -3.905 -5.682 1.00 0.00 C ATOM 466 CG PRO A 30 4.861 -2.489 -5.247 1.00 0.00 C ATOM 467 CD PRO A 30 5.365 -2.409 -3.830 1.00 0.00 C ATOM 0 HA PRO A 30 6.189 -5.496 -4.718 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.200 -3.971 -6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.131 -4.490 -5.468 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.423 -1.817 -5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.816 -2.186 -5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.959 -1.510 -3.668 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.543 -2.381 -3.115 1.00 0.00 H new ATOM 475 N ARG A 31 8.253 -3.168 -5.171 1.00 0.00 N ATOM 476 CA ARG A 31 9.505 -2.782 -5.778 1.00 0.00 C ATOM 477 C ARG A 31 10.689 -3.326 -4.988 1.00 0.00 C ATOM 478 O ARG A 31 11.505 -4.079 -5.516 1.00 0.00 O ATOM 479 CB ARG A 31 9.604 -1.262 -5.837 1.00 0.00 C ATOM 480 CG ARG A 31 8.267 -0.558 -5.922 1.00 0.00 C ATOM 481 CD ARG A 31 8.431 0.873 -6.390 1.00 0.00 C ATOM 482 NE ARG A 31 9.079 0.952 -7.698 1.00 0.00 N ATOM 483 CZ ARG A 31 10.271 1.512 -7.916 1.00 0.00 C ATOM 484 NH1 ARG A 31 10.985 1.992 -6.905 1.00 0.00 N ATOM 485 NH2 ARG A 31 10.759 1.564 -9.146 1.00 0.00 N ATOM 0 H ARG A 31 7.990 -2.607 -4.361 1.00 0.00 H new ATOM 0 HA ARG A 31 9.533 -3.199 -6.785 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.133 -0.909 -4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.206 -0.981 -6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.613 -1.095 -6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.783 -0.571 -4.945 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.453 1.352 -6.441 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.020 1.428 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 31 8.587 0.553 -8.498 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.624 1.934 -5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.895 2.418 -7.080 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.224 1.177 -9.924 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.670 1.991 -9.316 1.00 0.00 H new ATOM 499 N CYS A 32 10.774 -2.958 -3.712 1.00 0.00 N ATOM 500 CA CYS A 32 11.967 -3.263 -2.934 1.00 0.00 C ATOM 501 C CYS A 32 11.697 -4.306 -1.851 1.00 0.00 C ATOM 502 O CYS A 32 12.620 -4.760 -1.174 1.00 0.00 O ATOM 503 CB CYS A 32 12.552 -1.983 -2.323 1.00 0.00 C ATOM 504 SG CYS A 32 11.538 -1.217 -1.034 1.00 0.00 S ATOM 0 H CYS A 32 10.045 -2.457 -3.204 1.00 0.00 H new ATOM 0 HA CYS A 32 12.699 -3.693 -3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.532 -2.213 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.709 -1.257 -3.120 1.00 0.00 H new ATOM 0 HG CYS A 32 10.339 -1.009 -1.492 1.00 0.00 H new ATOM 509 N GLU A 33 10.418 -4.677 -1.702 1.00 0.00 N ATOM 510 CA GLU A 33 9.999 -5.719 -0.757 1.00 0.00 C ATOM 511 C GLU A 33 10.460 -5.424 0.669 1.00 0.00 C ATOM 512 O GLU A 33 10.771 -6.336 1.431 1.00 0.00 O ATOM 513 CB GLU A 33 10.532 -7.077 -1.212 1.00 0.00 C ATOM 514 CG GLU A 33 9.996 -7.515 -2.563 1.00 0.00 C ATOM 515 CD GLU A 33 10.558 -8.848 -3.000 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.016 -9.891 -2.581 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.548 -8.859 -3.759 1.00 0.00 O ATOM 0 H GLU A 33 9.649 -4.265 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 33 8.909 -5.736 -0.748 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.620 -7.035 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.273 -7.829 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.909 -7.580 -2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.238 -6.759 -3.310 1.00 0.00 H new ATOM 524 N SER A 34 10.462 -4.150 1.035 1.00 0.00 N ATOM 525 CA SER A 34 10.985 -3.736 2.329 1.00 0.00 C ATOM 526 C SER A 34 9.904 -3.740 3.410 1.00 0.00 C ATOM 527 O SER A 34 10.029 -4.430 4.419 1.00 0.00 O ATOM 528 CB SER A 34 11.640 -2.349 2.220 1.00 0.00 C ATOM 529 OG SER A 34 11.607 -1.668 3.458 1.00 0.00 O ATOM 0 H SER A 34 10.109 -3.388 0.457 1.00 0.00 H new ATOM 0 HA SER A 34 11.741 -4.462 2.627 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.673 -2.457 1.889 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.123 -1.759 1.464 1.00 0.00 H new ATOM 0 HG SER A 34 11.844 -0.727 3.320 1.00 0.00 H new ATOM 535 N GLY A 35 8.837 -2.984 3.192 1.00 0.00 N ATOM 536 CA GLY A 35 7.778 -2.912 4.172 1.00 0.00 C ATOM 537 C GLY A 35 7.649 -1.528 4.771 1.00 0.00 C ATOM 538 O GLY A 35 6.640 -1.209 5.399 1.00 0.00 O ATOM 0 H GLY A 35 8.688 -2.421 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.834 -3.194 3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.970 -3.634 4.966 1.00 0.00 H new ATOM 542 N PHE A 36 8.680 -0.709 4.583 1.00 0.00 N ATOM 543 CA PHE A 36 8.644 0.687 5.014 1.00 0.00 C ATOM 544 C PHE A 36 7.685 1.487 4.145 1.00 0.00 C ATOM 545 O PHE A 36 8.104 2.213 3.243 1.00 0.00 O ATOM 546 CB PHE A 36 10.037 1.312 4.948 1.00 0.00 C ATOM 547 CG PHE A 36 10.922 0.942 6.100 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.247 -0.378 6.349 1.00 0.00 C ATOM 549 CD2 PHE A 36 11.431 1.923 6.930 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.065 -0.714 7.407 1.00 0.00 C ATOM 551 CE2 PHE A 36 12.249 1.595 7.992 1.00 0.00 C ATOM 552 CZ PHE A 36 12.567 0.274 8.231 1.00 0.00 C ATOM 0 H PHE A 36 9.553 -0.988 4.134 1.00 0.00 H new ATOM 0 HA PHE A 36 8.297 0.710 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.519 1.006 4.019 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.937 2.397 4.913 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.856 -1.155 5.708 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.186 2.958 6.745 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.313 -1.749 7.591 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.639 2.371 8.634 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.207 0.013 9.061 1.00 0.00 H new ATOM 562 N ILE A 37 6.398 1.338 4.407 1.00 0.00 N ATOM 563 CA ILE A 37 5.375 1.969 3.593 1.00 0.00 C ATOM 564 C ILE A 37 4.341 2.672 4.457 1.00 0.00 C ATOM 565 O ILE A 37 4.129 2.309 5.615 1.00 0.00 O ATOM 566 CB ILE A 37 4.684 0.935 2.675 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.050 -0.199 3.500 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.689 0.392 1.670 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.577 -1.380 2.670 1.00 0.00 C ATOM 0 H ILE A 37 6.036 0.782 5.182 1.00 0.00 H new ATOM 0 HA ILE A 37 5.867 2.715 2.970 1.00 0.00 H new ATOM 0 HB ILE A 37 3.878 1.427 2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.777 -0.551 4.232 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.204 0.201 4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.200 -0.337 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.077 1.211 1.065 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.511 -0.088 2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.143 -2.135 3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.825 -1.045 1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.423 -1.809 2.133 1.00 0.00 H new ATOM 581 N GLU A 38 3.715 3.688 3.887 1.00 0.00 N ATOM 582 CA GLU A 38 2.696 4.457 4.581 1.00 0.00 C ATOM 583 C GLU A 38 1.336 4.260 3.930 1.00 0.00 C ATOM 584 O GLU A 38 1.187 4.456 2.726 1.00 0.00 O ATOM 585 CB GLU A 38 3.050 5.943 4.582 1.00 0.00 C ATOM 586 CG GLU A 38 4.155 6.310 5.554 1.00 0.00 C ATOM 587 CD GLU A 38 4.351 7.807 5.658 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.088 8.375 4.826 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.769 8.426 6.570 1.00 0.00 O ATOM 0 H GLU A 38 3.898 4.002 2.934 1.00 0.00 H new ATOM 0 HA GLU A 38 2.652 4.100 5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.352 6.235 3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.158 6.519 4.827 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.919 5.907 6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.087 5.845 5.234 1.00 0.00 H new ATOM 596 N GLU A 39 0.358 3.858 4.724 1.00 0.00 N ATOM 597 CA GLU A 39 -1.006 3.710 4.245 1.00 0.00 C ATOM 598 C GLU A 39 -1.639 5.093 4.143 1.00 0.00 C ATOM 599 O GLU A 39 -1.928 5.729 5.156 1.00 0.00 O ATOM 600 CB GLU A 39 -1.787 2.790 5.194 1.00 0.00 C ATOM 601 CG GLU A 39 -3.119 2.291 4.652 1.00 0.00 C ATOM 602 CD GLU A 39 -4.238 3.302 4.777 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.741 3.501 5.906 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.633 3.888 3.755 1.00 0.00 O ATOM 0 H GLU A 39 0.485 3.627 5.709 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.022 3.250 3.257 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.164 1.929 5.436 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.968 3.324 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.998 2.023 3.602 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.401 1.382 5.183 1.00 0.00 H new ATOM 611 N LEU A 40 -1.822 5.556 2.915 1.00 0.00 N ATOM 612 CA LEU A 40 -2.222 6.934 2.659 1.00 0.00 C ATOM 613 C LEU A 40 -3.712 7.157 2.913 1.00 0.00 C ATOM 614 O LEU A 40 -4.511 7.043 1.957 1.00 0.00 O ATOM 615 CB LEU A 40 -1.870 7.318 1.222 1.00 0.00 C ATOM 616 CG LEU A 40 -0.382 7.240 0.864 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.175 7.554 -0.604 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.433 8.188 1.733 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.079 7.476 4.061 1.00 0.00 O ATOM 0 H LEU A 40 -1.699 4.993 2.073 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.675 7.571 3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.423 6.668 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.217 8.335 1.041 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.037 6.224 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.887 7.494 -0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.724 6.834 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.539 8.559 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.486 8.116 1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.088 9.210 1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.309 7.917 2.782 1.00 0.00 H new